Entering Link 1 = C:\G09W\l1.exe PID= 2536. 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 09-Dec-2009 ****************************************** %mem=500MB %chk=C:\Documents and Settings\jlm07\Desktop\module 3\anti1 C2h\anti_1.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; ---------- anti 1 opt ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.66913 0.38347 -0.00391 C 0.66913 -0.38347 0.00391 C -1.51477 0.0588 -1.22443 C -1.7048 0.97723 -2.14796 C 1.51477 -0.0588 1.22443 C 2.32155 0.97671 1.32113 H -1.2225 0.13699 0.89735 H -0.46511 1.44971 0.0234 H 1.2225 -0.13699 -0.89735 H 0.46511 -1.44971 -0.0234 H -1.46946 -0.9585 -1.57367 H -2.29581 0.78395 -3.02297 H -1.27819 1.9611 -2.06932 H 1.05738 -0.24867 2.1803 H 2.89846 1.16191 2.20722 H 2.44009 1.68342 0.51945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5425 estimate D2E/DX2 ! ! R2 R(1,3) 1.5199 estimate D2E/DX2 ! ! R3 R(1,7) 1.0859 estimate D2E/DX2 ! ! R4 R(1,8) 1.0859 estimate D2E/DX2 ! ! R5 R(2,5) 1.5199 estimate D2E/DX2 ! ! R6 R(2,9) 1.0859 estimate D2E/DX2 ! ! R7 R(2,10) 1.0859 estimate D2E/DX2 ! ! R8 R(3,4) 1.3163 estimate D2E/DX2 ! ! R9 R(3,11) 1.0765 estimate D2E/DX2 ! ! R10 R(4,12) 1.0734 estimate D2E/DX2 ! ! R11 R(4,13) 1.0753 estimate D2E/DX2 ! ! R12 R(5,6) 1.3163 estimate D2E/DX2 ! ! R13 R(5,14) 1.0765 estimate D2E/DX2 ! ! R14 R(6,15) 1.0734 estimate D2E/DX2 ! ! R15 R(6,16) 1.0753 estimate D2E/DX2 ! ! A1 A(2,1,3) 112.3688 estimate D2E/DX2 ! ! A2 A(2,1,7) 108.9694 estimate D2E/DX2 ! ! A3 A(2,1,8) 108.9701 estimate D2E/DX2 ! ! A4 A(3,1,7) 109.5391 estimate D2E/DX2 ! ! A5 A(3,1,8) 109.5391 estimate D2E/DX2 ! ! A6 A(7,1,8) 107.3217 estimate D2E/DX2 ! ! A7 A(1,2,5) 112.3688 estimate D2E/DX2 ! ! A8 A(1,2,9) 108.9694 estimate D2E/DX2 ! ! A9 A(1,2,10) 108.9701 estimate D2E/DX2 ! ! A10 A(5,2,9) 109.5391 estimate D2E/DX2 ! ! A11 A(5,2,10) 109.5391 estimate D2E/DX2 ! ! A12 A(9,2,10) 107.3217 estimate D2E/DX2 ! ! A13 A(1,3,4) 119.65 estimate D2E/DX2 ! ! A14 A(1,3,11) 116.0364 estimate D2E/DX2 ! ! A15 A(4,3,11) 115.9654 estimate D2E/DX2 ! ! A16 A(3,4,12) 121.721 estimate D2E/DX2 ! ! A17 A(3,4,13) 121.9958 estimate D2E/DX2 ! ! A18 A(12,4,13) 116.2831 estimate D2E/DX2 ! ! A19 A(2,5,6) 124.6148 estimate D2E/DX2 ! ! A20 A(2,5,14) 116.0364 estimate D2E/DX2 ! ! A21 A(6,5,14) 109.508 estimate D2E/DX2 ! ! A22 A(5,6,15) 121.721 estimate D2E/DX2 ! ! A23 A(5,6,16) 121.9958 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.2831 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,9) 58.4065 estimate D2E/DX2 ! ! D3 D(3,1,2,10) -58.4059 estimate D2E/DX2 ! ! D4 D(7,1,2,5) -58.4065 estimate D2E/DX2 ! ! D5 D(7,1,2,9) 180.0 estimate D2E/DX2 ! ! D6 D(7,1,2,10) 63.1876 estimate D2E/DX2 ! ! D7 D(8,1,2,5) 58.4059 estimate D2E/DX2 ! ! D8 D(8,1,2,9) -63.1876 estimate D2E/DX2 ! ! D9 D(8,1,2,10) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,3,4) -110.96 estimate D2E/DX2 ! ! D11 D(2,1,3,11) 36.0511 estimate D2E/DX2 ! ! D12 D(7,1,3,4) 127.7721 estimate D2E/DX2 ! ! D13 D(7,1,3,11) -85.2168 estimate D2E/DX2 ! ! D14 D(8,1,3,4) 10.3089 estimate D2E/DX2 ! ! D15 D(8,1,3,11) 157.32 estimate D2E/DX2 ! ! D16 D(1,2,5,6) -84.33 estimate D2E/DX2 ! ! D17 D(1,2,5,14) 57.7421 estimate D2E/DX2 ! ! D18 D(9,2,5,6) 36.9379 estimate D2E/DX2 ! ! D19 D(9,2,5,14) 179.01 estimate D2E/DX2 ! ! D20 D(10,2,5,6) 154.4011 estimate D2E/DX2 ! ! D21 D(10,2,5,14) -63.5268 estimate D2E/DX2 ! ! D22 D(1,3,4,12) -179.9995 estimate D2E/DX2 ! ! D23 D(1,3,4,13) 0.0009 estimate D2E/DX2 ! ! D24 D(11,3,4,12) 32.9669 estimate D2E/DX2 ! ! D25 D(11,3,4,13) -147.0327 estimate D2E/DX2 ! ! D26 D(2,5,6,15) 179.9995 estimate D2E/DX2 ! ! D27 D(2,5,6,16) -0.0009 estimate D2E/DX2 ! ! D28 D(14,5,6,15) 35.8679 estimate D2E/DX2 ! ! D29 D(14,5,6,16) -144.1326 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.669125 0.383469 -0.003905 2 6 0 0.669125 -0.383469 0.003905 3 6 0 -1.514768 0.058802 -1.224431 4 6 0 -1.704803 0.977232 -2.147963 5 6 0 1.514768 -0.058802 1.224431 6 6 0 2.321548 0.976714 1.321132 7 1 0 -1.222498 0.136987 0.897347 8 1 0 -0.465107 1.449707 0.023398 9 1 0 1.222498 -0.136987 -0.897347 10 1 0 0.465107 -1.449707 -0.023398 11 1 0 -1.469461 -0.958505 -1.573668 12 1 0 -2.295807 0.783953 -3.022971 13 1 0 -1.278191 1.961102 -2.069322 14 1 0 1.057379 -0.248670 2.180296 15 1 0 2.898461 1.161905 2.207224 16 1 0 2.440087 1.683420 0.519448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542455 0.000000 3 C 1.519936 2.544367 0.000000 4 C 2.454010 3.481031 1.316259 0.000000 5 C 2.544367 1.519936 3.897287 4.776195 0.000000 6 C 3.324423 2.513103 4.694653 5.314707 1.316259 7 H 1.085924 2.155771 2.143240 3.195706 2.763683 8 H 1.085925 2.155782 2.143241 2.544580 2.763690 9 H 2.155771 1.085924 2.763683 3.372627 2.143240 10 H 2.155782 1.085925 2.763690 3.887456 2.143241 11 H 2.214856 2.718999 1.076537 2.032800 4.188609 12 H 3.452715 4.394961 2.090601 1.073445 5.768115 13 H 2.669426 3.686098 2.094888 1.075259 4.767540 14 H 2.855021 2.214856 4.278158 5.278854 1.076537 15 H 4.268808 3.494672 5.698217 6.339699 2.090601 16 H 3.410421 2.770221 4.617508 4.979347 2.094888 6 7 8 9 10 6 C 0.000000 7 H 3.666742 0.000000 8 H 3.110190 1.749475 0.000000 9 H 2.714754 3.045323 2.492665 0.000000 10 H 3.337911 2.492665 3.045339 1.749475 0.000000 11 H 5.147493 2.714224 3.059221 2.894641 2.527285 12 H 6.342583 4.115757 3.615945 4.212467 4.648583 13 H 5.042055 3.483048 2.302630 3.468277 4.342639 14 H 1.959043 2.644338 3.139212 3.084092 2.578671 15 H 1.073445 4.443932 4.020636 3.759565 4.209205 16 H 1.075259 3.993594 2.956491 2.608393 3.743223 11 12 13 14 15 11 H 0.000000 12 H 2.412361 0.000000 13 H 2.967551 1.825012 0.000000 14 H 4.580505 6.275679 5.328905 0.000000 15 H 6.153863 7.380935 6.030918 2.319489 0.000000 16 H 5.161925 5.982180 4.539210 2.898839 1.825012 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.502432 -0.194245 0.581337 2 6 0 0.537412 -0.589315 -0.487218 3 6 0 -1.930475 -0.388172 0.098336 4 6 0 -2.690432 0.662892 -0.125869 5 6 0 1.965455 -0.395388 -0.004217 6 6 0 2.623164 0.743715 -0.053219 7 1 0 -0.336435 -0.791217 1.473133 8 1 0 -0.349675 0.845426 0.855164 9 1 0 0.371415 0.007657 -1.379014 10 1 0 0.384655 -1.628986 -0.761045 11 1 0 -2.102403 -1.238668 -0.538869 12 1 0 -3.703346 0.564483 -0.467341 13 1 0 -2.333207 1.666225 0.022099 14 1 0 2.238867 -0.930228 0.889161 15 1 0 3.632663 0.828288 0.301807 16 1 0 2.181312 1.640109 -0.449989 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6603912 1.5374365 1.4537168 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 214.9746666084 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.650315441 A.U. after 11 cycles Convg = 0.8677D-08 -V/T = 2.0014 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17167 -11.17000 -11.16808 -11.16751 -11.16238 Alpha occ. eigenvalues -- -11.16198 -1.10232 -1.05853 -0.97781 -0.86411 Alpha occ. eigenvalues -- -0.76269 -0.75434 -0.65999 -0.63374 -0.60178 Alpha occ. eigenvalues -- -0.59011 -0.55269 -0.51863 -0.49922 -0.48434 Alpha occ. eigenvalues -- -0.46497 -0.37136 -0.34109 Alpha virt. eigenvalues -- 0.16329 0.17628 0.27779 0.29795 0.30571 Alpha virt. eigenvalues -- 0.31373 0.33716 0.35286 0.35902 0.36781 Alpha virt. eigenvalues -- 0.38129 0.38884 0.46397 0.49044 0.51811 Alpha virt. eigenvalues -- 0.58446 0.60100 0.85217 0.88864 0.94568 Alpha virt. eigenvalues -- 0.95699 0.98431 1.00797 1.03027 1.04596 Alpha virt. eigenvalues -- 1.08136 1.09241 1.11040 1.11643 1.12165 Alpha virt. eigenvalues -- 1.15407 1.19756 1.27561 1.31691 1.33573 Alpha virt. eigenvalues -- 1.35749 1.37112 1.39103 1.41261 1.42458 Alpha virt. eigenvalues -- 1.44709 1.45388 1.53447 1.56675 1.68686 Alpha virt. eigenvalues -- 1.73865 1.75611 2.00889 2.17413 2.26205 Alpha virt. eigenvalues -- 2.52199 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464992 0.228160 0.282545 -0.096143 -0.080572 -0.000011 2 C 0.228160 5.463599 -0.078715 0.001513 0.291024 -0.084308 3 C 0.282545 -0.078715 5.296853 0.527948 0.004249 0.000007 4 C -0.096143 0.001513 0.527948 5.227442 -0.000061 -0.000001 5 C -0.080572 0.291024 0.004249 -0.000061 5.292138 0.518126 6 C -0.000011 -0.084308 0.000007 -0.000001 0.518126 5.245886 7 H 0.384941 -0.049175 -0.047254 0.001629 -0.000365 0.000220 8 H 0.387483 -0.042813 -0.047436 0.000173 -0.000616 0.002211 9 H -0.042603 0.383461 -0.000104 0.001231 -0.044352 -0.000317 10 H -0.048176 0.387450 -0.000175 0.000127 -0.043563 0.002686 11 H -0.040913 0.000976 0.393518 -0.052907 -0.000077 0.000001 12 H 0.003261 -0.000098 -0.052310 0.395194 0.000001 0.000000 13 H -0.004196 0.000375 -0.054764 0.395222 -0.000010 -0.000002 14 H 0.002432 -0.042039 -0.000122 0.000001 0.393656 -0.071502 15 H -0.000066 0.002592 0.000001 0.000000 -0.052971 0.398909 16 H 0.000625 -0.003002 -0.000023 -0.000001 -0.055369 0.389866 7 8 9 10 11 12 1 C 0.384941 0.387483 -0.042603 -0.048176 -0.040913 0.003261 2 C -0.049175 -0.042813 0.383461 0.387450 0.000976 -0.000098 3 C -0.047254 -0.047436 -0.000104 -0.000175 0.393518 -0.052310 4 C 0.001629 0.000173 0.001231 0.000127 -0.052907 0.395194 5 C -0.000365 -0.000616 -0.044352 -0.043563 -0.000077 0.000001 6 C 0.000220 0.002211 -0.000317 0.002686 0.000001 0.000000 7 H 0.513065 -0.025443 0.003290 -0.001635 -0.000596 -0.000058 8 H -0.025443 0.500316 -0.001777 0.003122 0.002536 0.000071 9 H 0.003290 -0.001777 0.499786 -0.025566 0.000105 -0.000010 10 H -0.001635 0.003122 -0.025566 0.507159 0.002353 0.000000 11 H -0.000596 0.002536 0.000105 0.002353 0.473210 -0.002820 12 H -0.000058 0.000071 -0.000010 0.000000 -0.002820 0.470218 13 H 0.000013 0.003271 0.000056 0.000004 0.003162 -0.023392 14 H 0.001911 0.000016 0.002588 -0.002274 0.000002 0.000000 15 H -0.000005 -0.000009 -0.000023 -0.000042 0.000000 0.000000 16 H 0.000017 0.000281 0.002222 -0.000025 0.000000 0.000000 13 14 15 16 1 C -0.004196 0.002432 -0.000066 0.000625 2 C 0.000375 -0.042039 0.002592 -0.003002 3 C -0.054764 -0.000122 0.000001 -0.000023 4 C 0.395222 0.000001 0.000000 -0.000001 5 C -0.000010 0.393656 -0.052971 -0.055369 6 C -0.000002 -0.071502 0.398909 0.389866 7 H 0.000013 0.001911 -0.000005 0.000017 8 H 0.003271 0.000016 -0.000009 0.000281 9 H 0.000056 0.002588 -0.000023 0.002222 10 H 0.000004 -0.002274 -0.000042 -0.000025 11 H 0.003162 0.000002 0.000000 0.000000 12 H -0.023392 0.000000 0.000000 0.000000 13 H 0.474377 0.000000 0.000000 0.000003 14 H 0.000000 0.497766 -0.004298 0.004316 15 H 0.000000 -0.004298 0.466399 -0.024132 16 H 0.000003 0.004316 -0.024132 0.482960 Mulliken atomic charges: 1 1 C -0.441761 2 C -0.459000 3 C -0.224218 4 C -0.401369 5 C -0.221240 6 C -0.401771 7 H 0.219444 8 H 0.218615 9 H 0.222013 10 H 0.218555 11 H 0.221450 12 H 0.209944 13 H 0.205880 14 H 0.217547 15 H 0.213647 16 H 0.202261 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003701 2 C -0.018431 3 C -0.002768 4 C 0.014455 5 C -0.003693 6 C 0.014138 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 852.5384 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0691 Y= 0.3121 Z= -0.0010 Tot= 0.3197 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.7832 YY= -37.4299 ZZ= -40.9229 XY= 0.6517 XZ= 3.2848 YZ= -0.3238 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4045 YY= 1.9488 ZZ= -1.5442 XY= 0.6517 XZ= 3.2848 YZ= -0.3238 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6278 YYY= 2.9004 ZZZ= 0.7546 XYY= -1.3328 XXY= 6.2493 XXZ= -0.0406 XZZ= 1.0244 YZZ= -1.5933 YYZ= -0.9140 XYZ= -2.6552 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -911.4438 YYYY= -140.7465 ZZZZ= -91.7949 XXXY= 8.7621 XXXZ= 43.0981 YYYX= 1.1319 YYYZ= 0.6219 ZZZX= 4.6847 ZZZY= -2.0539 XXYY= -181.1565 XXZZ= -188.0099 YYZZ= -39.5133 XXYZ= -1.1404 YYXZ= 2.5107 ZZXY= -0.0341 N-N= 2.149746666084D+02 E-N=-9.681010530563D+02 KE= 2.313297300549D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007948863 -0.001894150 0.006808441 2 6 0.010293615 -0.004127990 -0.001870660 3 6 0.052030911 0.005638681 -0.015641972 4 6 -0.013531395 0.006875306 -0.005014562 5 6 -0.039744849 0.036338137 0.011246058 6 6 0.016477359 0.004584214 -0.015235237 7 1 0.000444314 0.000074543 0.001743398 8 1 -0.001495364 -0.001533028 0.000311510 9 1 -0.000339017 -0.000161431 0.000868926 10 1 0.000530088 -0.000230869 -0.000201959 11 1 -0.027727798 -0.008622260 0.015197941 12 1 0.008018011 -0.002566255 -0.005889638 13 1 -0.012032581 0.004460623 0.006076094 14 1 0.009978519 -0.038417371 0.003387083 15 1 -0.009582877 0.007104193 0.004900787 16 1 0.014629928 -0.007522342 -0.006686210 ------------------------------------------------------------------- Cartesian Forces: Max 0.052030911 RMS 0.014782542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024844385 RMS 0.007780609 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 --- 0.00230 0.00502 0.00502 0.02134 0.02141 Eigenvalues --- 0.03196 0.03196 0.03196 0.03196 0.04046 Eigenvalues --- 0.04046 0.05373 0.05373 0.09233 0.09233 Eigenvalues --- 0.12775 0.12775 0.14526 0.14547 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21964 0.21964 Eigenvalues --- 0.22408 0.22549 0.28303 0.30373 0.30373 Eigenvalues --- 0.35288 0.35288 0.35288 0.35288 0.36416 Eigenvalues --- 0.36416 0.36573 0.36573 0.36798 0.36798 Eigenvalues --- 0.62873 0.628731000.000001000.000001000.00000 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=-4.37575030D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 Iteration 1 RMS(Cart)= 0.04269091 RMS(Int)= 0.00152015 Iteration 2 RMS(Cart)= 0.00173182 RMS(Int)= 0.00052971 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00052971 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91482 0.00314 0.00000 0.00378 0.00378 2.91860 R2 2.87226 -0.00076 0.00000 -0.00086 -0.00086 2.87140 R3 2.05210 0.00120 0.00000 0.00119 0.00119 2.05329 R4 2.05210 -0.00178 0.00000 -0.00177 -0.00177 2.05034 R5 2.87226 -0.00606 0.00000 -0.00686 -0.00686 2.86540 R6 2.05210 -0.00093 0.00000 -0.00092 -0.00092 2.05117 R7 2.05210 0.00013 0.00000 0.00013 0.00013 2.05223 R8 2.48737 0.01204 0.00000 0.00705 0.00705 2.49442 R9 2.03436 0.00205 0.00000 0.00198 0.00198 2.03634 R10 2.02852 0.00085 0.00000 0.00081 0.00081 2.02933 R11 2.03195 -0.00025 0.00000 -0.00024 -0.00024 2.03171 R12 2.48737 0.01522 0.00000 0.00891 0.00891 2.49628 R13 2.03436 0.00554 0.00000 0.00535 0.00535 2.03971 R14 2.02852 0.00012 0.00000 0.00012 0.00012 2.02863 R15 2.03195 0.00165 0.00000 0.00159 0.00159 2.03354 A1 1.96121 -0.00327 0.00000 -0.00484 -0.00484 1.95637 A2 1.90187 0.00028 0.00000 -0.00020 -0.00019 1.90168 A3 1.90189 0.00159 0.00000 0.00274 0.00274 1.90462 A4 1.91182 0.00179 0.00000 0.00339 0.00338 1.91520 A5 1.91182 0.00056 0.00000 0.00046 0.00046 1.91228 A6 1.87312 -0.00085 0.00000 -0.00141 -0.00142 1.87170 A7 1.96121 -0.00417 0.00000 -0.00650 -0.00650 1.95471 A8 1.90187 0.00171 0.00000 0.00350 0.00350 1.90538 A9 1.90189 0.00107 0.00000 0.00092 0.00091 1.90280 A10 1.91182 0.00129 0.00000 0.00230 0.00231 1.91413 A11 1.91182 0.00092 0.00000 0.00018 0.00017 1.91199 A12 1.87312 -0.00068 0.00000 -0.00012 -0.00012 1.87299 A13 2.08829 0.01130 0.00000 0.02472 0.02320 2.11149 A14 2.02522 -0.00694 0.00000 -0.00162 -0.00345 2.02176 A15 2.02398 0.00467 0.00000 0.02769 0.02629 2.05027 A16 2.12443 0.00060 0.00000 0.00116 0.00112 2.12555 A17 2.12923 0.00056 0.00000 0.00108 0.00104 2.13027 A18 2.02952 -0.00116 0.00000 -0.00224 -0.00228 2.02724 A19 2.17494 -0.01219 0.00000 -0.00805 -0.00931 2.16563 A20 2.02522 -0.00570 0.00000 -0.00298 -0.00478 2.02043 A21 1.91127 0.02484 0.00000 0.06593 0.06493 1.97620 A22 2.12443 -0.00132 0.00000 -0.00256 -0.00262 2.12182 A23 2.12923 0.00268 0.00000 0.00517 0.00511 2.13434 A24 2.02952 -0.00135 0.00000 -0.00261 -0.00267 2.02685 D1 3.14159 0.00026 0.00000 0.00241 0.00240 -3.13919 D2 1.01939 0.00018 0.00000 0.00133 0.00133 1.02071 D3 -1.01938 -0.00057 0.00000 -0.00100 -0.00100 -1.02038 D4 -1.01939 0.00057 0.00000 0.00338 0.00337 -1.01601 D5 3.14159 0.00048 0.00000 0.00230 0.00230 -3.13929 D6 1.10283 -0.00026 0.00000 -0.00003 -0.00003 1.10280 D7 1.01938 0.00060 0.00000 0.00310 0.00310 1.02248 D8 -1.10283 0.00051 0.00000 0.00202 0.00203 -1.10080 D9 3.14159 -0.00023 0.00000 -0.00030 -0.00030 3.14129 D10 -1.93662 -0.00854 0.00000 -0.04675 -0.04659 -1.98321 D11 0.62921 0.00888 0.00000 0.05275 0.05258 0.68179 D12 2.23004 -0.00797 0.00000 -0.04565 -0.04548 2.18457 D13 -1.48731 0.00946 0.00000 0.05386 0.05370 -1.43362 D14 0.17992 -0.00830 0.00000 -0.04618 -0.04601 0.13391 D15 2.74575 0.00912 0.00000 0.05333 0.05316 2.79891 D16 -1.47184 -0.01146 0.00000 -0.06519 -0.06481 -1.53664 D17 1.00779 0.00960 0.00000 0.05278 0.05241 1.06020 D18 0.64469 -0.01116 0.00000 -0.06346 -0.06308 0.58161 D19 3.12431 0.00990 0.00000 0.05451 0.05413 -3.10474 D20 2.69481 -0.01068 0.00000 -0.06216 -0.06178 2.63303 D21 -1.10875 0.01037 0.00000 0.05581 0.05543 -1.05332 D22 -3.14158 -0.00194 0.00000 -0.00068 -0.00010 3.14150 D23 0.00002 -0.00534 0.00000 -0.01840 -0.01782 -0.01780 D24 0.57538 -0.01567 0.00000 -0.09084 -0.09143 0.48396 D25 -2.56620 -0.01908 0.00000 -0.10856 -0.10914 -2.67535 D26 3.14158 -0.00555 0.00000 -0.01209 -0.01119 3.13040 D27 -0.00002 -0.00956 0.00000 -0.03294 -0.03204 -0.03206 D28 0.62601 -0.01670 0.00000 -0.10360 -0.10450 0.52151 D29 -2.51559 -0.02072 0.00000 -0.12446 -0.12536 -2.64095 Item Value Threshold Converged? Maximum Force 0.024844 0.000450 NO RMS Force 0.007781 0.000300 NO Maximum Displacement 0.183113 0.001800 NO RMS Displacement 0.042335 0.001200 NO Predicted change in Energy=-1.581117D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666415 0.392163 -0.010701 2 6 0 0.678063 -0.367558 0.012652 3 6 0 -1.487627 0.062626 -1.245947 4 6 0 -1.730361 0.978732 -2.164751 5 6 0 1.494275 -0.039704 1.247759 6 6 0 2.342158 0.970047 1.328174 7 1 0 -1.230349 0.139263 0.882957 8 1 0 -0.472460 1.459156 0.022660 9 1 0 1.245387 -0.115523 -0.877736 10 1 0 0.481970 -1.435187 -0.020482 11 1 0 -1.465102 -0.966693 -1.564038 12 1 0 -2.308954 0.760024 -3.042590 13 1 0 -1.375090 1.989126 -2.070949 14 1 0 1.034607 -0.285885 2.192818 15 1 0 2.892600 1.171491 2.227535 16 1 0 2.536510 1.625074 0.496814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544455 0.000000 3 C 1.519479 2.541523 0.000000 4 C 2.473050 3.514838 1.319989 0.000000 5 C 2.537482 1.516304 3.888544 4.804239 0.000000 6 C 3.343360 2.507788 4.702847 5.365260 1.320974 7 H 1.086556 2.157854 2.145763 3.200507 2.754757 8 H 1.084991 2.158862 2.142480 2.568635 2.759618 9 H 2.159742 1.085435 2.763454 3.421823 2.141360 10 H 2.158262 1.085994 2.761253 3.913988 2.140226 11 H 2.212973 2.727283 1.077584 2.053265 4.186099 12 H 3.467796 4.419074 2.094962 1.073874 5.788887 13 H 2.701320 3.756433 2.098736 1.075133 4.833552 14 H 2.865087 2.210637 4.278812 5.313446 1.079368 15 H 4.275937 3.489778 5.699214 6.379741 2.093387 16 H 3.469347 2.767457 4.655334 5.070293 2.102774 6 7 8 9 10 6 C 0.000000 7 H 3.694757 0.000000 8 H 3.140966 1.748320 0.000000 9 H 2.692102 3.048643 2.498264 0.000000 10 H 3.326309 2.495423 3.047953 1.749057 0.000000 11 H 5.158594 2.695559 3.063934 2.922713 2.528467 12 H 6.385964 4.118088 3.641051 4.252824 4.662761 13 H 5.139114 3.488338 2.340685 3.566540 4.402159 14 H 2.008648 2.650757 3.166387 3.082491 2.554408 15 H 1.073506 4.457812 4.033342 3.743317 4.202319 16 H 1.076101 4.067674 3.050615 2.566333 3.722087 11 12 13 14 15 11 H 0.000000 12 H 2.424820 0.000000 13 H 3.000321 1.823974 0.000000 14 H 4.563553 6.299430 5.400187 0.000000 15 H 6.159336 7.416177 6.112173 2.361628 0.000000 16 H 5.193965 6.062525 4.693245 2.963766 1.824262 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.504375 -0.195574 0.576281 2 6 0 0.549438 -0.573193 -0.487780 3 6 0 -1.923554 -0.381714 0.066283 4 6 0 -2.722825 0.653583 -0.111751 5 6 0 1.964757 -0.389835 0.024500 6 6 0 2.641454 0.741573 -0.058991 7 1 0 -0.348842 -0.808183 1.460092 8 1 0 -0.356987 0.838041 0.871446 9 1 0 0.398624 0.038594 -1.371601 10 1 0 0.400584 -1.607996 -0.781736 11 1 0 -2.091611 -1.250905 -0.548088 12 1 0 -3.727883 0.536973 -0.471562 13 1 0 -2.412328 1.658856 0.109447 14 1 0 2.232828 -0.983683 0.885033 15 1 0 3.639399 0.829377 0.326770 16 1 0 2.236843 1.619889 -0.531054 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7925608 1.5194858 1.4398004 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 214.4858669308 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.665463572 A.U. after 11 cycles Convg = 0.6509D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007380987 -0.001400432 0.004062443 2 6 0.008387927 -0.004423435 -0.001845891 3 6 0.042859882 0.007446477 -0.016357186 4 6 -0.011269692 0.001010075 0.000590847 5 6 -0.030233630 0.036976336 0.009211225 6 6 0.010354595 -0.004410797 -0.009374827 7 1 0.000282075 -0.000279000 0.000909178 8 1 -0.000697123 -0.001030577 0.000272738 9 1 -0.000612706 0.000137806 0.000628212 10 1 0.000067448 -0.000232408 -0.000372899 11 1 -0.023334265 -0.004900222 0.012399258 12 1 0.007197235 -0.002012649 -0.004575342 13 1 -0.009451089 0.002481137 0.005245608 14 1 0.011468921 -0.027986382 -0.000266080 15 1 -0.007614492 0.006368269 0.003386780 16 1 0.009975902 -0.007744200 -0.003914064 ------------------------------------------------------------------- Cartesian Forces: Max 0.042859882 RMS 0.012213920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016642749 RMS 0.005501116 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= -1.51D-02 DEPred=-1.58D-02 R= 9.58D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9971D-01 Trust test= 9.58D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07689464 RMS(Int)= 0.00745708 Iteration 2 RMS(Cart)= 0.00752227 RMS(Int)= 0.00328205 Iteration 3 RMS(Cart)= 0.00007100 RMS(Int)= 0.00328140 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00328140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91860 0.00217 0.00756 0.00000 0.00756 2.92616 R2 2.87140 -0.00192 -0.00173 0.00000 -0.00173 2.86967 R3 2.05329 0.00067 0.00239 0.00000 0.00239 2.05568 R4 2.05034 -0.00113 -0.00353 0.00000 -0.00353 2.04680 R5 2.86540 -0.00334 -0.01372 0.00000 -0.01372 2.85168 R6 2.05117 -0.00080 -0.00185 0.00000 -0.00185 2.04933 R7 2.05223 0.00023 0.00026 0.00000 0.00026 2.05249 R8 2.49442 0.00264 0.01410 0.00000 0.01410 2.50851 R9 2.03634 0.00053 0.00396 0.00000 0.00396 2.04030 R10 2.02933 0.00027 0.00162 0.00000 0.00162 2.03095 R11 2.03171 -0.00033 -0.00048 0.00000 -0.00048 2.03123 R12 2.49628 0.00314 0.01782 0.00000 0.01782 2.51410 R13 2.03971 0.00127 0.01070 0.00000 0.01070 2.05041 R14 2.02863 0.00013 0.00023 0.00000 0.00023 2.02886 R15 2.03354 0.00011 0.00318 0.00000 0.00318 2.03672 A1 1.95637 -0.00210 -0.00968 0.00000 -0.00967 1.94670 A2 1.90168 0.00028 -0.00039 0.00000 -0.00037 1.90131 A3 1.90462 0.00069 0.00547 0.00000 0.00547 1.91009 A4 1.91520 0.00093 0.00677 0.00000 0.00676 1.92196 A5 1.91228 0.00068 0.00092 0.00000 0.00094 1.91322 A6 1.87170 -0.00041 -0.00283 0.00000 -0.00284 1.86886 A7 1.95471 -0.00313 -0.01300 0.00000 -0.01300 1.94171 A8 1.90538 0.00107 0.00700 0.00000 0.00702 1.91240 A9 1.90280 0.00048 0.00182 0.00000 0.00177 1.90457 A10 1.91413 0.00115 0.00462 0.00000 0.00466 1.91879 A11 1.91199 0.00096 0.00034 0.00000 0.00031 1.91230 A12 1.87299 -0.00041 -0.00025 0.00000 -0.00027 1.87272 A13 2.11149 0.00799 0.04641 0.00000 0.03741 2.14890 A14 2.02176 -0.00464 -0.00691 0.00000 -0.01687 2.00489 A15 2.05027 0.00245 0.05258 0.00000 0.04430 2.09457 A16 2.12555 0.00051 0.00223 0.00000 0.00198 2.12753 A17 2.13027 -0.00029 0.00208 0.00000 0.00183 2.13210 A18 2.02724 -0.00025 -0.00457 0.00000 -0.00482 2.02242 A19 2.16563 -0.00594 -0.01862 0.00000 -0.02712 2.13851 A20 2.02043 -0.00380 -0.00957 0.00000 -0.02001 2.00042 A21 1.97620 0.01517 0.12985 0.00000 0.12323 2.09943 A22 2.12182 0.00003 -0.00523 0.00000 -0.00558 2.11624 A23 2.13434 0.00019 0.01023 0.00000 0.00988 2.14422 A24 2.02685 -0.00026 -0.00534 0.00000 -0.00569 2.02116 D1 -3.13919 0.00036 0.00480 0.00000 0.00478 -3.13441 D2 1.02071 0.00023 0.00266 0.00000 0.00266 1.02337 D3 -1.02038 -0.00015 -0.00200 0.00000 -0.00202 -1.02239 D4 -1.01601 0.00034 0.00675 0.00000 0.00674 -1.00927 D5 -3.13929 0.00022 0.00460 0.00000 0.00462 -3.13467 D6 1.10280 -0.00016 -0.00006 0.00000 -0.00005 1.10275 D7 1.02248 0.00040 0.00620 0.00000 0.00620 1.02867 D8 -1.10080 0.00027 0.00406 0.00000 0.00408 -1.09673 D9 3.14129 -0.00011 -0.00060 0.00000 -0.00060 3.14069 D10 -1.98321 -0.00639 -0.09318 0.00000 -0.09172 -2.07492 D11 0.68179 0.00705 0.10517 0.00000 0.10367 0.78547 D12 2.18457 -0.00599 -0.09095 0.00000 -0.08946 2.09511 D13 -1.43362 0.00745 0.10739 0.00000 0.10593 -1.32769 D14 0.13391 -0.00644 -0.09203 0.00000 -0.09055 0.04336 D15 2.79891 0.00700 0.10632 0.00000 0.10484 2.90375 D16 -1.53664 -0.00878 -0.12961 0.00000 -0.12629 -1.66293 D17 1.06020 0.00713 0.10481 0.00000 0.10151 1.16171 D18 0.58161 -0.00871 -0.12616 0.00000 -0.12285 0.45875 D19 -3.10474 0.00720 0.10826 0.00000 0.10494 -2.99980 D20 2.63303 -0.00798 -0.12356 0.00000 -0.12026 2.51277 D21 -1.05332 0.00793 0.11087 0.00000 0.10754 -0.94577 D22 3.14150 -0.00163 -0.00020 0.00000 0.00299 -3.13870 D23 -0.01780 -0.00363 -0.03564 0.00000 -0.03244 -0.05024 D24 0.48396 -0.01346 -0.18285 0.00000 -0.18605 0.29791 D25 -2.67535 -0.01546 -0.21829 0.00000 -0.22148 -2.89683 D26 3.13040 -0.00378 -0.02237 0.00000 -0.01651 3.11388 D27 -0.03206 -0.00608 -0.06409 0.00000 -0.05821 -0.09027 D28 0.52151 -0.01435 -0.20900 0.00000 -0.21488 0.30663 D29 -2.64095 -0.01664 -0.25072 0.00000 -0.25658 -2.89752 Item Value Threshold Converged? Maximum Force 0.016643 0.000450 NO RMS Force 0.005501 0.000300 NO Maximum Displacement 0.352605 0.001800 NO RMS Displacement 0.080191 0.001200 NO Predicted change in Energy=-1.795012D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.661899 0.411453 -0.024124 2 6 0 0.695175 -0.332318 0.029462 3 6 0 -1.433983 0.072357 -1.287034 4 6 0 -1.774868 0.979359 -2.194372 5 6 0 1.452396 0.001459 1.291371 6 6 0 2.378815 0.955128 1.338682 7 1 0 -1.245567 0.144764 0.854262 8 1 0 -0.489470 1.479814 0.020900 9 1 0 1.288757 -0.068164 -0.838830 10 1 0 0.516305 -1.402695 -0.015072 11 1 0 -1.454516 -0.977393 -1.538650 12 1 0 -2.324019 0.717773 -3.080406 13 1 0 -1.561681 2.025062 -2.066210 14 1 0 0.989306 -0.357414 2.204634 15 1 0 2.887425 1.192674 2.253868 16 1 0 2.707034 1.495294 0.465693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548456 0.000000 3 C 1.518565 2.535791 0.000000 4 C 2.504235 3.573100 1.327448 0.000000 5 C 2.523661 1.509042 3.870967 4.849941 0.000000 6 C 3.376206 2.491229 4.712865 5.453085 1.330404 7 H 1.087820 2.162031 2.150788 3.204821 2.736897 8 H 1.083122 2.165012 2.140965 2.609624 2.751449 9 H 2.167680 1.084457 2.762959 3.510071 2.137611 10 H 2.163188 1.086133 2.756318 3.958914 2.134177 11 H 2.202481 2.737931 1.079679 2.088414 4.173405 12 H 3.492469 4.459765 2.103547 1.074733 5.821242 13 H 2.753808 3.878463 2.106295 1.074881 4.944995 14 H 2.878366 2.195111 4.271858 5.364594 1.085030 15 H 4.289202 3.475564 5.698040 6.447427 2.098738 16 H 3.572722 2.752824 4.716442 5.237325 2.118349 6 7 8 9 10 6 C 0.000000 7 H 3.745330 0.000000 8 H 3.199828 1.746005 0.000000 9 H 2.641385 3.055273 2.509474 0.000000 10 H 3.295592 2.500913 3.053152 1.748208 0.000000 11 H 5.167988 2.651212 3.066166 2.973549 2.527114 12 H 6.457656 4.119832 3.682985 4.323715 4.686160 13 H 5.316536 3.487779 2.408934 3.743401 4.502745 14 H 2.098422 2.659011 3.214168 3.071808 2.498687 15 H 1.073628 4.487609 4.058572 3.702733 4.184046 16 H 1.077784 4.194994 3.227339 2.481469 3.664528 11 12 13 14 15 11 H 0.000000 12 H 2.450844 0.000000 13 H 3.050334 1.821745 0.000000 14 H 4.513182 6.329754 5.515780 0.000000 15 H 6.159938 7.472560 6.257035 2.451133 0.000000 16 H 5.239281 6.204099 4.991304 3.067089 1.822551 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.509244 -0.197815 0.566790 2 6 0 0.572525 -0.538019 -0.487607 3 6 0 -1.909330 -0.365208 0.003071 4 6 0 -2.779223 0.633440 -0.086969 5 6 0 1.960803 -0.379213 0.082194 6 6 0 2.672896 0.734413 -0.068585 7 1 0 -0.374476 -0.843483 1.431836 8 1 0 -0.373476 0.821635 0.906560 9 1 0 0.451909 0.105142 -1.352386 10 1 0 0.432235 -1.561180 -0.823978 11 1 0 -2.064691 -1.269623 -0.565789 12 1 0 -3.766627 0.492154 -0.487121 13 1 0 -2.557902 1.619713 0.278614 14 1 0 2.211881 -1.087569 0.864807 15 1 0 3.649053 0.834617 0.367023 16 1 0 2.341531 1.563008 -0.672939 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0793058 1.4888800 1.4180472 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 213.7222432358 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.683716434 A.U. after 11 cycles Convg = 0.7998D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005837608 -0.000576333 -0.000624075 2 6 0.003844646 -0.004680168 -0.002329128 3 6 0.023227899 0.010376227 -0.015087485 4 6 -0.006381087 -0.009332202 0.009683303 5 6 -0.009929251 0.032265411 0.001858206 6 6 -0.001355057 -0.017978444 0.002965216 7 1 0.000082584 -0.000982691 -0.000673646 8 1 0.000869131 0.000072330 0.000339585 9 1 -0.001203327 0.000782627 0.000027471 10 1 -0.000887155 -0.000259002 -0.000731279 11 1 -0.014626605 0.001005817 0.005325593 12 1 0.005394032 -0.001318759 -0.002066950 13 1 -0.003666947 -0.000091330 0.003286628 14 1 0.013477794 -0.007729370 -0.003279423 15 1 -0.003815228 0.004359457 0.001392371 16 1 0.000806179 -0.005913569 -0.000086385 ------------------------------------------------------------------- Cartesian Forces: Max 0.032265411 RMS 0.008268885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016888487 RMS 0.003969520 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00502 0.00502 0.01788 0.02207 Eigenvalues --- 0.03069 0.03198 0.03205 0.03640 0.04121 Eigenvalues --- 0.04152 0.05382 0.05384 0.09087 0.09113 Eigenvalues --- 0.12659 0.12708 0.15283 0.15608 0.16000 Eigenvalues --- 0.16000 0.16000 0.16262 0.21703 0.21936 Eigenvalues --- 0.21969 0.22352 0.28283 0.30348 0.30515 Eigenvalues --- 0.35279 0.35288 0.35288 0.35291 0.36416 Eigenvalues --- 0.36529 0.36573 0.36710 0.36798 0.36813 Eigenvalues --- 0.62872 0.654221000.000001000.000001000.00000 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=-9.81335170D-03 EMin= 2.30013161D-03 Quartic linear search produced a step of 0.72145. Iteration 1 RMS(Cart)= 0.08398877 RMS(Int)= 0.01376178 Iteration 2 RMS(Cart)= 0.01272254 RMS(Int)= 0.00441699 Iteration 3 RMS(Cart)= 0.00023868 RMS(Int)= 0.00441317 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00441317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92616 0.00041 0.00545 -0.00300 0.00245 2.92861 R2 2.86967 -0.00310 -0.00125 -0.01226 -0.01350 2.85617 R3 2.05568 -0.00035 0.00172 -0.00294 -0.00121 2.05447 R4 2.04680 0.00022 -0.00255 0.00328 0.00073 2.04754 R5 2.85168 0.00308 -0.00990 0.02405 0.01415 2.86582 R6 2.04933 -0.00049 -0.00133 -0.00067 -0.00200 2.04732 R7 2.05249 0.00043 0.00019 0.00154 0.00173 2.05422 R8 2.50851 -0.01360 0.01017 -0.03888 -0.02871 2.47980 R9 2.04030 -0.00194 0.00286 -0.00978 -0.00692 2.03338 R10 2.03095 -0.00073 0.00117 -0.00378 -0.00261 2.02834 R11 2.03123 -0.00042 -0.00034 -0.00126 -0.00160 2.02963 R12 2.51410 -0.01689 0.01286 -0.04818 -0.03533 2.47877 R13 2.05041 -0.00596 0.00772 -0.02926 -0.02154 2.02887 R14 2.02886 0.00034 0.00017 0.00127 0.00143 2.03030 R15 2.03672 -0.00265 0.00229 -0.01207 -0.00977 2.02694 A1 1.94670 0.00029 -0.00698 0.00716 0.00018 1.94688 A2 1.90131 0.00019 -0.00027 -0.00089 -0.00118 1.90014 A3 1.91009 -0.00112 0.00395 -0.01404 -0.01010 1.90000 A4 1.92196 -0.00076 0.00488 -0.01496 -0.01009 1.91187 A5 1.91322 0.00092 0.00068 0.01270 0.01340 1.92662 A6 1.86886 0.00047 -0.00205 0.00998 0.00794 1.87679 A7 1.94171 -0.00065 -0.00938 0.00464 -0.00471 1.93700 A8 1.91240 -0.00043 0.00507 -0.01301 -0.00793 1.90446 A9 1.90457 -0.00078 0.00128 -0.01374 -0.01248 1.89209 A10 1.91879 0.00080 0.00336 0.00748 0.01082 1.92961 A11 1.91230 0.00088 0.00022 0.01032 0.01046 1.92276 A12 1.87272 0.00020 -0.00020 0.00413 0.00376 1.87648 A13 2.14890 0.00318 0.02699 0.00704 0.02012 2.16902 A14 2.00489 0.00082 -0.01217 0.04032 0.01421 2.01911 A15 2.09457 -0.00220 0.03196 -0.01790 0.00017 2.09474 A16 2.12753 0.00015 0.00143 0.00015 0.00123 2.12876 A17 2.13210 -0.00143 0.00132 -0.01212 -0.01115 2.12094 A18 2.02242 0.00132 -0.00348 0.01485 0.01101 2.03344 A19 2.13851 0.00531 -0.01957 0.06589 0.03090 2.16941 A20 2.00042 0.00090 -0.01444 0.04932 0.01935 2.01977 A21 2.09943 -0.00394 0.08891 -0.08006 -0.00649 2.09295 A22 2.11624 0.00237 -0.00403 0.02435 0.01983 2.13607 A23 2.14422 -0.00388 0.00713 -0.03802 -0.03138 2.11284 A24 2.02116 0.00156 -0.00410 0.01763 0.01304 2.03421 D1 -3.13441 0.00058 0.00345 0.01721 0.02063 -3.11378 D2 1.02337 0.00029 0.00192 0.01355 0.01548 1.03885 D3 -1.02239 0.00075 -0.00145 0.02396 0.02249 -0.99990 D4 -1.00927 -0.00006 0.00486 0.00248 0.00733 -1.00194 D5 -3.13467 -0.00035 0.00333 -0.00119 0.00217 -3.13250 D6 1.10275 0.00011 -0.00004 0.00923 0.00919 1.11193 D7 1.02867 -0.00002 0.00447 0.00605 0.01052 1.03919 D8 -1.09673 -0.00030 0.00294 0.00239 0.00536 -1.09137 D9 3.14069 0.00015 -0.00043 0.01280 0.01237 -3.13012 D10 -2.07492 -0.00272 -0.06617 -0.02554 -0.09126 -2.16618 D11 0.78547 0.00398 0.07480 0.08813 0.16247 0.94793 D12 2.09511 -0.00264 -0.06454 -0.01899 -0.08308 2.01202 D13 -1.32769 0.00406 0.07642 0.09468 0.17064 -1.15705 D14 0.04336 -0.00331 -0.06533 -0.02989 -0.09475 -0.05139 D15 2.90375 0.00339 0.07564 0.08378 0.15897 3.06273 D16 -1.66293 -0.00408 -0.09111 -0.07926 -0.16920 -1.83213 D17 1.16171 0.00293 0.07324 0.02614 0.09821 1.25992 D18 0.45875 -0.00451 -0.08863 -0.08752 -0.17504 0.28371 D19 -2.99980 0.00250 0.07571 0.01789 0.09237 -2.90742 D20 2.51277 -0.00326 -0.08676 -0.07191 -0.15744 2.35533 D21 -0.94577 0.00375 0.07759 0.03350 0.10997 -0.83580 D22 -3.13870 -0.00124 0.00216 -0.01529 -0.01232 3.13217 D23 -0.05024 -0.00031 -0.02340 0.05305 0.03046 -0.01978 D24 0.29791 -0.00879 -0.13423 -0.14369 -0.27873 0.01917 D25 -2.89683 -0.00786 -0.15979 -0.07535 -0.23595 -3.13278 D26 3.11388 -0.00093 -0.01191 0.00882 -0.00110 3.11279 D27 -0.09027 0.00018 -0.04200 0.08868 0.04869 -0.04158 D28 0.30663 -0.00929 -0.15503 -0.12691 -0.28394 0.02269 D29 -2.89752 -0.00819 -0.18511 -0.04704 -0.23415 -3.13168 Item Value Threshold Converged? Maximum Force 0.016888 0.000450 NO RMS Force 0.003970 0.000300 NO Maximum Displacement 0.280794 0.001800 NO RMS Displacement 0.086515 0.001200 NO Predicted change in Energy=-9.049736D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.661045 0.441677 -0.065710 2 6 0 0.713774 -0.268536 0.019203 3 6 0 -1.398137 0.074617 -1.333131 4 6 0 -1.837691 0.945358 -2.210979 5 6 0 1.424977 0.077962 1.313028 6 6 0 2.439658 0.904643 1.400246 7 1 0 -1.257722 0.157087 0.797391 8 1 0 -0.505611 1.512836 -0.016205 9 1 0 1.315310 0.019577 -0.834550 10 1 0 0.550329 -1.341431 -0.042879 11 1 0 -1.531664 -0.978905 -1.506543 12 1 0 -2.350088 0.642619 -3.104223 13 1 0 -1.710271 2.001926 -2.066155 14 1 0 1.017674 -0.365528 2.201907 15 1 0 2.904612 1.148191 2.337693 16 1 0 2.855107 1.365060 0.525080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549755 0.000000 3 C 1.511421 2.531152 0.000000 4 C 2.498073 3.599614 1.312256 0.000000 5 C 2.526796 1.516527 3.869385 4.880165 0.000000 6 C 3.460885 2.502460 4.784241 5.598064 1.311710 7 H 1.087178 2.161834 2.136736 3.163546 2.732950 8 H 1.083509 2.159037 2.144614 2.629354 2.748253 9 H 2.162236 1.083397 2.759422 3.562730 2.151169 10 H 2.155788 1.087048 2.732483 3.953821 2.148994 11 H 2.202733 2.806157 1.076016 2.071876 4.220033 12 H 3.482213 4.469143 2.089403 1.073353 5.837984 13 H 2.745366 3.921697 2.085491 1.074032 4.995027 14 H 2.934580 2.205892 4.304226 5.417111 1.073632 15 H 4.357685 3.490313 5.756836 6.574268 2.093955 16 H 3.683069 2.740411 4.817497 5.448350 2.079123 6 7 8 9 10 6 C 0.000000 7 H 3.820064 0.000000 8 H 3.324281 1.750904 0.000000 9 H 2.653641 3.050022 2.493044 0.000000 10 H 3.270630 2.494125 3.043446 1.750509 0.000000 11 H 5.269590 2.583337 3.079394 3.090923 2.570687 12 H 6.580316 4.080637 3.700707 4.356000 4.660547 13 H 5.517416 3.436296 2.427491 3.821086 4.514642 14 H 2.068341 2.724558 3.281565 3.075218 2.491960 15 H 1.074386 4.547510 4.159739 3.723275 4.172289 16 H 1.072613 4.295197 3.407236 2.455584 3.599955 11 12 13 14 15 11 H 0.000000 12 H 2.419037 0.000000 13 H 3.038161 1.826107 0.000000 14 H 4.541801 6.364998 5.591321 0.000000 15 H 6.243656 7.581684 6.435829 2.422874 0.000000 16 H 5.372655 6.386534 5.287984 3.030321 1.826212 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.536011 -0.169704 0.548628 2 6 0 0.575686 -0.481518 -0.485122 3 6 0 -1.913651 -0.341634 -0.048817 4 6 0 -2.833874 0.593738 -0.065662 5 6 0 1.951210 -0.342959 0.138248 6 6 0 2.763738 0.663359 -0.080169 7 1 0 -0.422559 -0.837327 1.399137 8 1 0 -0.404760 0.843559 0.909272 9 1 0 0.471942 0.187970 -1.330564 10 1 0 0.430201 -1.494919 -0.850537 11 1 0 -2.109185 -1.297408 -0.502770 12 1 0 -3.798637 0.433910 -0.508125 13 1 0 -2.661629 1.558861 0.372989 14 1 0 2.228034 -1.113776 0.832435 15 1 0 3.722282 0.743429 0.398463 16 1 0 2.501719 1.448008 -0.762936 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1336828 1.4376833 1.3857238 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 213.5653094206 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692059854 A.U. after 11 cycles Convg = 0.5490D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001464401 -0.000445026 0.000052835 2 6 0.001015776 -0.000778411 0.002483698 3 6 0.004177398 -0.001122634 0.003743395 4 6 -0.002476116 0.002511141 -0.003300906 5 6 -0.006421481 -0.002803108 -0.004214280 6 6 0.004901593 0.001892744 0.000226750 7 1 0.000306198 -0.000377538 0.000167351 8 1 -0.000688628 0.000082805 -0.000330902 9 1 0.000494638 0.000889225 0.000366733 10 1 0.001284601 0.000231990 0.000841100 11 1 -0.001165858 -0.000639439 0.000479882 12 1 0.000076531 0.000201583 -0.000165547 13 1 -0.000048634 0.000501736 -0.000702986 14 1 -0.000818066 -0.001479231 0.001647212 15 1 -0.000918974 -0.000022717 -0.000614914 16 1 0.001745426 0.001356879 -0.000679420 ------------------------------------------------------------------- Cartesian Forces: Max 0.006421481 RMS 0.001937143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006393670 RMS 0.001362926 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.34D-03 DEPred=-9.05D-03 R= 9.22D-01 SS= 1.41D+00 RLast= 7.08D-01 DXNew= 8.4853D-01 2.1234D+00 Trust test= 9.22D-01 RLast= 7.08D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00500 0.00502 0.01634 0.02194 Eigenvalues --- 0.03057 0.03197 0.03211 0.03534 0.04140 Eigenvalues --- 0.04195 0.05413 0.05441 0.09027 0.09086 Eigenvalues --- 0.12624 0.12708 0.15331 0.15995 0.16000 Eigenvalues --- 0.16000 0.16001 0.16485 0.21643 0.21951 Eigenvalues --- 0.21970 0.22247 0.28287 0.30328 0.30715 Eigenvalues --- 0.35280 0.35288 0.35288 0.35294 0.36416 Eigenvalues --- 0.36529 0.36573 0.36779 0.36798 0.37026 Eigenvalues --- 0.62871 0.683121000.000001000.000001000.00000 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=-6.57869371D-04 EMin= 2.30054593D-03 Quartic linear search produced a step of 0.01819. Iteration 1 RMS(Cart)= 0.04259501 RMS(Int)= 0.00065182 Iteration 2 RMS(Cart)= 0.00088848 RMS(Int)= 0.00007718 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00007718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92861 0.00147 0.00004 0.00528 0.00532 2.93393 R2 2.85617 -0.00067 -0.00025 -0.00266 -0.00291 2.85326 R3 2.05447 0.00006 -0.00002 0.00012 0.00010 2.05457 R4 2.04754 -0.00003 0.00001 -0.00003 -0.00002 2.04752 R5 2.86582 -0.00405 0.00026 -0.01281 -0.01256 2.85327 R6 2.04732 0.00022 -0.00004 0.00059 0.00055 2.04787 R7 2.05422 -0.00047 0.00003 -0.00129 -0.00126 2.05296 R8 2.47980 0.00574 -0.00052 0.00819 0.00767 2.48747 R9 2.03338 0.00069 -0.00013 0.00167 0.00154 2.03492 R10 2.02834 0.00004 -0.00005 0.00002 -0.00003 2.02831 R11 2.02963 0.00039 -0.00003 0.00104 0.00101 2.03064 R12 2.47877 0.00639 -0.00064 0.00901 0.00837 2.48715 R13 2.02887 0.00229 -0.00039 0.00554 0.00514 2.03402 R14 2.03030 -0.00094 0.00003 -0.00253 -0.00250 2.02779 R15 2.02694 0.00181 -0.00018 0.00466 0.00448 2.03142 A1 1.94688 0.00037 0.00000 0.00174 0.00174 1.94862 A2 1.90014 -0.00031 -0.00002 -0.00147 -0.00149 1.89865 A3 1.90000 0.00030 -0.00018 0.00238 0.00220 1.90220 A4 1.91187 0.00007 -0.00018 0.00038 0.00020 1.91207 A5 1.92662 -0.00055 0.00024 -0.00424 -0.00400 1.92262 A6 1.87679 0.00010 0.00014 0.00123 0.00137 1.87817 A7 1.93700 0.00067 -0.00009 0.00230 0.00222 1.93922 A8 1.90446 -0.00004 -0.00014 0.00137 0.00122 1.90568 A9 1.89209 0.00078 -0.00023 0.00881 0.00859 1.90068 A10 1.92961 -0.00054 0.00020 -0.00638 -0.00619 1.92342 A11 1.92276 -0.00115 0.00019 -0.01015 -0.00997 1.91279 A12 1.87648 0.00030 0.00007 0.00449 0.00449 1.88098 A13 2.16902 0.00200 0.00037 0.00939 0.00951 2.17853 A14 2.01911 -0.00098 0.00026 -0.00399 -0.00397 2.01513 A15 2.09474 -0.00101 0.00000 -0.00499 -0.00523 2.08951 A16 2.12876 -0.00017 0.00002 -0.00110 -0.00111 2.12765 A17 2.12094 0.00082 -0.00020 0.00481 0.00457 2.12552 A18 2.03344 -0.00064 0.00020 -0.00359 -0.00343 2.03001 A19 2.16941 0.00040 0.00056 0.00316 0.00345 2.17286 A20 2.01977 -0.00057 0.00035 -0.00260 -0.00251 2.01727 A21 2.09295 0.00019 -0.00012 0.00016 -0.00022 2.09273 A22 2.13607 -0.00139 0.00036 -0.00797 -0.00765 2.12842 A23 2.11284 0.00214 -0.00057 0.01235 0.01174 2.12458 A24 2.03421 -0.00075 0.00024 -0.00423 -0.00403 2.03018 D1 -3.11378 0.00003 0.00038 0.02318 0.02355 -3.09023 D2 1.03885 0.00030 0.00028 0.02876 0.02905 1.06790 D3 -0.99990 -0.00047 0.00041 0.01776 0.01816 -0.98174 D4 -1.00194 0.00015 0.00013 0.02378 0.02391 -0.97803 D5 -3.13250 0.00042 0.00004 0.02936 0.02941 -3.10309 D6 1.11193 -0.00035 0.00017 0.01836 0.01852 1.13046 D7 1.03919 0.00027 0.00019 0.02576 0.02595 1.06514 D8 -1.09137 0.00054 0.00010 0.03134 0.03145 -1.05992 D9 -3.13012 -0.00023 0.00023 0.02034 0.02056 -3.10956 D10 -2.16618 0.00000 -0.00166 0.05710 0.05543 -2.11076 D11 0.94793 0.00050 0.00296 0.07441 0.07738 1.02531 D12 2.01202 0.00010 -0.00151 0.05756 0.05604 2.06806 D13 -1.15705 0.00060 0.00310 0.07487 0.07799 -1.07906 D14 -0.05139 0.00026 -0.00172 0.05838 0.05664 0.00525 D15 3.06273 0.00076 0.00289 0.07569 0.07859 3.14132 D16 -1.83213 -0.00038 -0.00308 -0.06432 -0.06742 -1.89955 D17 1.25992 0.00013 0.00179 -0.04735 -0.04556 1.21437 D18 0.28371 -0.00035 -0.00318 -0.06536 -0.06858 0.21513 D19 -2.90742 0.00017 0.00168 -0.04839 -0.04672 -2.95414 D20 2.35533 -0.00104 -0.00286 -0.07018 -0.07303 2.28230 D21 -0.83580 -0.00052 0.00200 -0.05320 -0.05117 -0.88697 D22 3.13217 0.00014 -0.00022 0.00514 0.00489 3.13706 D23 -0.01978 0.00050 0.00055 0.02031 0.02085 0.00106 D24 0.01917 -0.00038 -0.00507 -0.01291 -0.01796 0.00122 D25 -3.13278 -0.00002 -0.00429 0.00227 -0.00201 -3.13478 D26 3.11279 -0.00017 -0.00002 -0.00312 -0.00315 3.10964 D27 -0.04158 0.00014 0.00089 0.01120 0.01208 -0.02950 D28 0.02269 -0.00068 -0.00517 -0.02069 -0.02584 -0.00316 D29 -3.13168 -0.00037 -0.00426 -0.00637 -0.01062 3.14089 Item Value Threshold Converged? Maximum Force 0.006394 0.000450 NO RMS Force 0.001363 0.000300 NO Maximum Displacement 0.147857 0.001800 NO RMS Displacement 0.042685 0.001200 NO Predicted change in Energy=-3.504493D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675442 0.443992 -0.058855 2 6 0 0.719578 -0.234277 0.007103 3 6 0 -1.416822 0.071470 -1.320333 4 6 0 -1.840240 0.929350 -2.224458 5 6 0 1.420435 0.088686 1.304885 6 6 0 2.464211 0.883402 1.410644 7 1 0 -1.255302 0.137062 0.808107 8 1 0 -0.547908 1.518573 -0.004227 9 1 0 1.317187 0.097819 -0.833703 10 1 0 0.592528 -1.309638 -0.080549 11 1 0 -1.590531 -0.981878 -1.461220 12 1 0 -2.360247 0.611829 -3.108102 13 1 0 -1.679487 1.986722 -2.120463 14 1 0 0.995517 -0.359265 2.186545 15 1 0 2.913423 1.107599 2.359013 16 1 0 2.912312 1.345705 0.549791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552571 0.000000 3 C 1.509882 2.533727 0.000000 4 C 2.506425 3.589785 1.316314 0.000000 5 C 2.525615 1.509883 3.865501 4.878010 0.000000 6 C 3.494271 2.502575 4.814550 5.634215 1.316140 7 H 1.087229 2.163250 2.135567 3.188467 2.721893 8 H 1.083501 2.163130 2.140387 2.635666 2.762739 9 H 2.165824 1.083688 2.777104 3.548942 2.141099 10 H 2.164125 1.086382 2.735327 3.940529 2.135455 11 H 2.199345 2.837513 1.076831 2.073084 4.226507 12 H 3.487786 4.461583 2.092405 1.073338 5.834526 13 H 2.763756 3.900626 2.092222 1.074567 4.994504 14 H 2.911897 2.200394 4.278213 5.399907 1.076355 15 H 4.377946 3.484978 5.776000 6.605853 2.092458 16 H 3.749068 2.756617 4.884920 5.518746 2.091879 6 7 8 9 10 6 C 0.000000 7 H 3.841205 0.000000 8 H 3.387943 1.751818 0.000000 9 H 2.640057 3.052012 2.486996 0.000000 10 H 3.245964 2.509408 3.050442 1.753085 0.000000 11 H 5.307335 2.552303 3.076061 3.164545 2.603733 12 H 6.615755 4.096706 3.706859 4.354379 4.645105 13 H 5.554841 3.489655 2.445013 3.768787 4.493249 14 H 2.074441 2.685633 3.272295 3.071529 2.491049 15 H 1.073061 4.552530 4.211248 3.709590 4.145003 16 H 1.074982 4.347017 3.508552 2.452692 3.581839 11 12 13 14 15 11 H 0.000000 12 H 2.417558 0.000000 13 H 3.042220 1.824609 0.000000 14 H 4.514585 6.343301 5.586557 0.000000 15 H 6.264639 7.612276 6.475599 2.420702 0.000000 16 H 5.453201 6.458996 5.350306 3.043023 1.824823 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543191 -0.208971 0.548455 2 6 0 0.572223 -0.414326 -0.511808 3 6 0 -1.919473 -0.344234 -0.057594 4 6 0 -2.841085 0.595554 -0.047017 5 6 0 1.941945 -0.347694 0.119989 6 6 0 2.792937 0.642167 -0.047984 7 1 0 -0.418088 -0.948137 1.335888 8 1 0 -0.427297 0.770543 0.996892 9 1 0 0.477196 0.343934 -1.280178 10 1 0 0.435308 -1.383353 -0.983472 11 1 0 -2.126756 -1.289939 -0.529018 12 1 0 -3.804792 0.450099 -0.496644 13 1 0 -2.667638 1.553261 0.408403 14 1 0 2.196729 -1.170765 0.765107 15 1 0 3.746131 0.661268 0.444474 16 1 0 2.569068 1.478110 -0.685690 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3417035 1.4253291 1.3781138 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 213.2955592932 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692456408 A.U. after 11 cycles Convg = 0.7272D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101388 -0.000105232 -0.000666801 2 6 0.000452074 0.000087013 0.000554408 3 6 -0.000312540 0.000128645 0.000568413 4 6 0.001089075 -0.000129881 -0.000172953 5 6 -0.000078957 0.000328120 -0.000814149 6 6 -0.000102625 0.000104252 -0.000114836 7 1 0.000133330 -0.000234176 -0.000142633 8 1 0.000051412 0.000035928 0.000258923 9 1 -0.000395059 0.000170873 -0.000162455 10 1 -0.000094969 -0.000066983 -0.000370636 11 1 -0.000342019 -0.000164795 -0.000004520 12 1 -0.000070455 -0.000101430 0.000055931 13 1 -0.000299981 0.000043794 0.000136302 14 1 -0.000173306 0.000300397 0.000470017 15 1 0.000283804 -0.000284632 0.000198814 16 1 -0.000038394 -0.000111893 0.000206174 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089075 RMS 0.000318364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000544306 RMS 0.000214855 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 Update second derivatives using D2CorX and points 4 5 DE= -3.97D-04 DEPred=-3.50D-04 R= 1.13D+00 SS= 1.41D+00 RLast= 2.40D-01 DXNew= 1.4270D+00 7.1927D-01 Trust test= 1.13D+00 RLast= 2.40D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00336 0.00504 0.01636 0.02218 Eigenvalues --- 0.03159 0.03197 0.03336 0.03529 0.04138 Eigenvalues --- 0.04192 0.05408 0.05471 0.09089 0.09425 Eigenvalues --- 0.12636 0.12807 0.15214 0.15985 0.16000 Eigenvalues --- 0.16000 0.16003 0.16679 0.21763 0.21852 Eigenvalues --- 0.22136 0.22292 0.28474 0.30150 0.31216 Eigenvalues --- 0.35278 0.35287 0.35288 0.35321 0.36415 Eigenvalues --- 0.36505 0.36573 0.36754 0.36805 0.37360 Eigenvalues --- 0.62881 0.718771000.000001000.000001000.00000 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=-1.55638304D-04 EMin= 2.31556458D-03 Quartic linear search produced a step of 0.23968. Iteration 1 RMS(Cart)= 0.03673339 RMS(Int)= 0.00042907 Iteration 2 RMS(Cart)= 0.00063214 RMS(Int)= 0.00001187 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93393 -0.00036 0.00128 -0.00172 -0.00044 2.93349 R2 2.85326 -0.00046 -0.00070 -0.00179 -0.00248 2.85078 R3 2.05457 -0.00012 0.00002 -0.00042 -0.00040 2.05417 R4 2.04752 0.00005 0.00000 0.00020 0.00019 2.04771 R5 2.85327 -0.00003 -0.00301 0.00016 -0.00285 2.85041 R6 2.04787 -0.00004 0.00013 -0.00014 -0.00001 2.04786 R7 2.05296 0.00011 -0.00030 0.00040 0.00009 2.05306 R8 2.48747 -0.00037 0.00184 -0.00086 0.00098 2.48845 R9 2.03492 0.00022 0.00037 0.00070 0.00107 2.03599 R10 2.02831 0.00002 -0.00001 0.00006 0.00006 2.02837 R11 2.03064 0.00001 0.00024 0.00002 0.00026 2.03090 R12 2.48715 -0.00004 0.00201 -0.00024 0.00177 2.48891 R13 2.03402 0.00033 0.00123 0.00102 0.00225 2.03626 R14 2.02779 0.00024 -0.00060 0.00083 0.00023 2.02802 R15 2.03142 -0.00023 0.00107 -0.00085 0.00022 2.03164 A1 1.94862 -0.00025 0.00042 -0.00162 -0.00120 1.94742 A2 1.89865 0.00010 -0.00036 -0.00027 -0.00063 1.89802 A3 1.90220 -0.00014 0.00053 -0.00140 -0.00088 1.90132 A4 1.91207 -0.00002 0.00005 -0.00103 -0.00098 1.91109 A5 1.92262 0.00031 -0.00096 0.00363 0.00267 1.92529 A6 1.87817 0.00000 0.00033 0.00073 0.00106 1.87923 A7 1.93922 0.00017 0.00053 0.00127 0.00181 1.94103 A8 1.90568 -0.00024 0.00029 -0.00279 -0.00251 1.90317 A9 1.90068 -0.00030 0.00206 -0.00384 -0.00178 1.89889 A10 1.92342 0.00016 -0.00148 0.00313 0.00165 1.92506 A11 1.91279 0.00019 -0.00239 0.00323 0.00083 1.91362 A12 1.88098 0.00001 0.00108 -0.00117 -0.00011 1.88087 A13 2.17853 -0.00013 0.00228 -0.00107 0.00119 2.17972 A14 2.01513 0.00020 -0.00095 0.00159 0.00062 2.01575 A15 2.08951 -0.00007 -0.00125 -0.00056 -0.00183 2.08768 A16 2.12765 -0.00017 -0.00027 -0.00123 -0.00152 2.12612 A17 2.12552 0.00011 0.00110 0.00081 0.00189 2.12740 A18 2.03001 0.00005 -0.00082 0.00048 -0.00036 2.02965 A19 2.17286 0.00053 0.00083 0.00293 0.00372 2.17658 A20 2.01727 0.00002 -0.00060 0.00092 0.00028 2.01755 A21 2.09273 -0.00054 -0.00005 -0.00369 -0.00378 2.08895 A22 2.12842 -0.00012 -0.00183 -0.00078 -0.00263 2.12579 A23 2.12458 0.00011 0.00281 0.00063 0.00342 2.12800 A24 2.03018 0.00001 -0.00096 0.00018 -0.00081 2.02937 D1 -3.09023 0.00009 0.00564 0.00217 0.00781 -3.08241 D2 1.06790 -0.00005 0.00696 -0.00071 0.00626 1.07416 D3 -0.98174 0.00023 0.00435 0.00447 0.00882 -0.97292 D4 -0.97803 -0.00003 0.00573 -0.00032 0.00541 -0.97262 D5 -3.10309 -0.00017 0.00705 -0.00320 0.00385 -3.09924 D6 1.13046 0.00011 0.00444 0.00197 0.00641 1.13687 D7 1.06514 -0.00004 0.00622 -0.00039 0.00583 1.07097 D8 -1.05992 -0.00019 0.00754 -0.00326 0.00428 -1.05564 D9 -3.10956 0.00010 0.00493 0.00191 0.00684 -3.10273 D10 -2.11076 0.00028 0.01328 0.04760 0.06089 -2.04987 D11 1.02531 0.00017 0.01855 0.03863 0.05717 1.08248 D12 2.06806 0.00034 0.01343 0.04968 0.06311 2.13117 D13 -1.07906 0.00022 0.01869 0.04070 0.05940 -1.01966 D14 0.00525 0.00016 0.01358 0.04723 0.06081 0.06606 D15 3.14132 0.00004 0.01884 0.03826 0.05709 -3.08478 D16 -1.89955 -0.00029 -0.01616 -0.05368 -0.06984 -1.96939 D17 1.21437 -0.00020 -0.01092 -0.04667 -0.05759 1.15678 D18 0.21513 -0.00037 -0.01644 -0.05425 -0.07069 0.14444 D19 -2.95414 -0.00028 -0.01120 -0.04724 -0.05844 -3.01258 D20 2.28230 -0.00014 -0.01750 -0.05182 -0.06932 2.21298 D21 -0.88697 -0.00005 -0.01226 -0.04481 -0.05706 -0.94403 D22 3.13706 0.00001 0.00117 -0.00160 -0.00043 3.13663 D23 0.00106 -0.00035 0.00500 -0.01596 -0.01097 -0.00991 D24 0.00122 0.00013 -0.00430 0.00773 0.00342 0.00464 D25 -3.13478 -0.00022 -0.00048 -0.00664 -0.00712 3.14128 D26 3.10964 0.00038 -0.00076 0.01658 0.01582 3.12545 D27 -0.02950 0.00002 0.00289 0.00193 0.00482 -0.02468 D28 -0.00316 0.00027 -0.00619 0.00921 0.00303 -0.00013 D29 3.14089 -0.00009 -0.00254 -0.00543 -0.00797 3.13292 Item Value Threshold Converged? Maximum Force 0.000544 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.122979 0.001800 NO RMS Displacement 0.036753 0.001200 NO Predicted change in Energy=-9.604929D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695045 0.439112 -0.048768 2 6 0 0.717476 -0.202939 -0.000739 3 6 0 -1.432295 0.064209 -1.310389 4 6 0 -1.826886 0.916243 -2.233634 5 6 0 1.415018 0.109374 1.299678 6 6 0 2.485098 0.868805 1.413186 7 1 0 -1.261338 0.102680 0.815951 8 1 0 -0.594592 1.515702 0.022376 9 1 0 1.300812 0.162897 -0.837549 10 1 0 0.616900 -1.278971 -0.111968 11 1 0 -1.627237 -0.987645 -1.438403 12 1 0 -2.345338 0.594056 -3.116538 13 1 0 -1.651936 1.972751 -2.143211 14 1 0 0.972477 -0.324383 2.181220 15 1 0 2.935764 1.072165 2.365692 16 1 0 2.960336 1.313095 0.557269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552337 0.000000 3 C 1.508569 2.531416 0.000000 4 C 2.506463 3.565413 1.316831 0.000000 5 C 2.525747 1.508373 3.862859 4.862640 0.000000 6 C 3.526365 2.504457 4.838513 5.647544 1.317077 7 H 1.087020 2.162427 2.133548 3.206508 2.719727 8 H 1.083604 2.162356 2.141224 2.639598 2.765464 9 H 2.163774 1.083683 2.775462 3.507004 2.140946 10 H 2.162639 1.086431 2.727554 3.910566 2.134769 11 H 2.199024 2.860126 1.077398 2.072931 4.237435 12 H 3.486931 4.441197 2.092022 1.073367 5.820495 13 H 2.766656 3.864962 2.093888 1.074706 4.973115 14 H 2.887282 2.200163 4.257378 5.372757 1.077545 15 H 4.406035 3.485210 5.797370 6.622760 2.091895 16 H 3.806959 2.764083 4.933870 5.555550 2.094785 6 7 8 9 10 6 C 0.000000 7 H 3.870325 0.000000 8 H 3.440540 1.752410 0.000000 9 H 2.639441 3.049967 2.482360 0.000000 10 H 3.229427 2.509537 3.048928 1.753051 0.000000 11 H 5.337534 2.530771 3.076845 3.202849 2.623062 12 H 6.627745 4.108646 3.710434 4.321354 4.616333 13 H 5.566122 3.522268 2.452884 3.701222 4.455027 14 H 2.074029 2.652597 3.240714 3.075421 2.509260 15 H 1.073184 4.577911 4.260431 3.709528 4.128411 16 H 1.075099 4.399381 3.600650 2.454077 3.557861 11 12 13 14 15 11 H 0.000000 12 H 2.415282 0.000000 13 H 3.043240 1.824547 0.000000 14 H 4.505563 6.318043 5.555634 0.000000 15 H 6.287681 7.627154 6.495249 2.416376 0.000000 16 H 5.506536 6.493386 5.385239 3.044690 1.824567 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.552036 -0.264399 0.544030 2 6 0 0.564238 -0.347295 -0.531522 3 6 0 -1.925566 -0.346325 -0.074421 4 6 0 -2.833301 0.606198 -0.021873 5 6 0 1.933278 -0.347602 0.101659 6 6 0 2.814210 0.624405 -0.016031 7 1 0 -0.421291 -1.083074 1.247087 8 1 0 -0.441999 0.662545 1.094360 9 1 0 0.464190 0.491488 -1.210346 10 1 0 0.428193 -1.258191 -1.107798 11 1 0 -2.144742 -1.262391 -0.597463 12 1 0 -3.795738 0.496870 -0.484344 13 1 0 -2.653729 1.534026 0.489871 14 1 0 2.170454 -1.213561 0.697449 15 1 0 3.771302 0.581800 0.467584 16 1 0 2.618420 1.500603 -0.607455 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4511315 1.4205529 1.3760573 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 213.2515651082 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692572544 A.U. after 11 cycles Convg = 0.4361D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013358 0.000157769 -0.000083024 2 6 -0.000155001 0.000275929 -0.000101401 3 6 -0.000650714 0.000231303 -0.000688957 4 6 0.000338501 -0.000446528 0.000650367 5 6 0.001463252 0.000336533 0.000365408 6 6 -0.000564363 -0.000949507 -0.000171684 7 1 0.000069162 -0.000017979 0.000020019 8 1 -0.000103255 0.000008348 0.000071868 9 1 -0.000124615 -0.000033604 -0.000038339 10 1 0.000060826 -0.000204747 -0.000146606 11 1 0.000043397 0.000200850 0.000037544 12 1 0.000152206 -0.000052409 -0.000096489 13 1 0.000054418 -0.000133024 0.000136488 14 1 -0.000096252 0.000574758 -0.000303914 15 1 0.000062312 0.000083573 0.000158373 16 1 -0.000536517 -0.000031264 0.000190347 ------------------------------------------------------------------- Cartesian Forces: Max 0.001463252 RMS 0.000367598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001345872 RMS 0.000263699 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -1.16D-04 DEPred=-9.60D-05 R= 1.21D+00 SS= 1.41D+00 RLast= 2.17D-01 DXNew= 1.4270D+00 6.5118D-01 Trust test= 1.21D+00 RLast= 2.17D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00215 0.00235 0.00504 0.01641 0.02289 Eigenvalues --- 0.03168 0.03200 0.03312 0.03813 0.04161 Eigenvalues --- 0.04184 0.05414 0.05473 0.09075 0.09452 Eigenvalues --- 0.12647 0.12842 0.15426 0.15993 0.16000 Eigenvalues --- 0.16002 0.16034 0.16872 0.21660 0.21806 Eigenvalues --- 0.22200 0.22587 0.28519 0.30332 0.31287 Eigenvalues --- 0.35281 0.35288 0.35296 0.35319 0.36425 Eigenvalues --- 0.36563 0.36583 0.36800 0.36815 0.37898 Eigenvalues --- 0.62930 0.779691000.000001000.000001000.00000 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: 6 5 RFO step: Lambda=-8.70127481D-06. DIIS coeffs: 1.32894 -0.32894 Iteration 1 RMS(Cart)= 0.02207228 RMS(Int)= 0.00015707 Iteration 2 RMS(Cart)= 0.00024356 RMS(Int)= 0.00000484 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000484 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93349 0.00008 -0.00015 0.00101 0.00086 2.93436 R2 2.85078 0.00005 -0.00082 0.00038 -0.00044 2.85034 R3 2.05417 -0.00001 -0.00013 0.00004 -0.00009 2.05408 R4 2.04771 0.00000 0.00006 -0.00005 0.00001 2.04773 R5 2.85041 0.00036 -0.00094 0.00027 -0.00067 2.84974 R6 2.04786 -0.00005 0.00000 -0.00010 -0.00011 2.04776 R7 2.05306 0.00021 0.00003 0.00060 0.00063 2.05369 R8 2.48845 -0.00106 0.00032 -0.00104 -0.00071 2.48774 R9 2.03599 -0.00021 0.00035 -0.00061 -0.00026 2.03573 R10 2.02837 0.00002 0.00002 0.00011 0.00012 2.02849 R11 2.03090 -0.00011 0.00009 -0.00030 -0.00021 2.03069 R12 2.48891 -0.00135 0.00058 -0.00157 -0.00099 2.48793 R13 2.03626 -0.00044 0.00074 -0.00099 -0.00025 2.03602 R14 2.02802 0.00018 0.00008 0.00031 0.00039 2.02841 R15 2.03164 -0.00040 0.00007 -0.00081 -0.00074 2.03090 A1 1.94742 -0.00036 -0.00040 -0.00188 -0.00228 1.94514 A2 1.89802 0.00008 -0.00021 0.00039 0.00019 1.89821 A3 1.90132 0.00013 -0.00029 0.00114 0.00085 1.90217 A4 1.91109 0.00016 -0.00032 0.00168 0.00135 1.91244 A5 1.92529 0.00008 0.00088 -0.00090 -0.00002 1.92528 A6 1.87923 -0.00008 0.00035 -0.00037 -0.00002 1.87921 A7 1.94103 0.00026 0.00059 0.00188 0.00248 1.94351 A8 1.90317 -0.00010 -0.00082 0.00001 -0.00081 1.90236 A9 1.89889 -0.00009 -0.00059 0.00063 0.00004 1.89893 A10 1.92506 -0.00003 0.00054 -0.00048 0.00006 1.92513 A11 1.91362 -0.00004 0.00027 -0.00105 -0.00078 1.91284 A12 1.88087 -0.00002 -0.00004 -0.00107 -0.00111 1.87976 A13 2.17972 -0.00034 0.00039 -0.00112 -0.00074 2.17899 A14 2.01575 0.00016 0.00020 0.00008 0.00028 2.01603 A15 2.08768 0.00019 -0.00060 0.00101 0.00040 2.08808 A16 2.12612 0.00007 -0.00050 0.00072 0.00021 2.12634 A17 2.12740 -0.00020 0.00062 -0.00125 -0.00064 2.12677 A18 2.02965 0.00013 -0.00012 0.00056 0.00044 2.03008 A19 2.17658 0.00012 0.00122 -0.00006 0.00115 2.17774 A20 2.01755 -0.00005 0.00009 -0.00096 -0.00087 2.01668 A21 2.08895 -0.00007 -0.00124 0.00093 -0.00032 2.08863 A22 2.12579 0.00021 -0.00087 0.00094 0.00005 2.12584 A23 2.12800 -0.00037 0.00112 -0.00169 -0.00059 2.12741 A24 2.02937 0.00017 -0.00027 0.00085 0.00056 2.02993 D1 -3.08241 -0.00003 0.00257 -0.00673 -0.00416 -3.08657 D2 1.07416 -0.00010 0.00206 -0.00736 -0.00530 1.06886 D3 -0.97292 0.00003 0.00290 -0.00644 -0.00354 -0.97646 D4 -0.97262 -0.00001 0.00178 -0.00556 -0.00378 -0.97641 D5 -3.09924 -0.00008 0.00127 -0.00619 -0.00492 -3.10416 D6 1.13687 0.00005 0.00211 -0.00527 -0.00317 1.13370 D7 1.07097 0.00001 0.00192 -0.00515 -0.00323 1.06774 D8 -1.05564 -0.00006 0.00141 -0.00578 -0.00437 -1.06001 D9 -3.10273 0.00007 0.00225 -0.00486 -0.00261 -3.10534 D10 -2.04987 0.00014 0.02003 0.01839 0.03842 -2.01145 D11 1.08248 -0.00001 0.01881 0.01429 0.03309 1.11558 D12 2.13117 0.00017 0.02076 0.01799 0.03875 2.16992 D13 -1.01966 0.00002 0.01954 0.01389 0.03342 -0.98624 D14 0.06606 0.00012 0.02000 0.01796 0.03796 0.10402 D15 -3.08478 -0.00003 0.01878 0.01385 0.03263 -3.05215 D16 -1.96939 -0.00001 -0.02297 -0.01640 -0.03938 -2.00877 D17 1.15678 -0.00017 -0.01894 -0.02316 -0.04210 1.11468 D18 0.14444 0.00002 -0.02325 -0.01545 -0.03870 0.10574 D19 -3.01258 -0.00014 -0.01922 -0.02221 -0.04143 -3.05400 D20 2.21298 -0.00004 -0.02280 -0.01770 -0.04050 2.17248 D21 -0.94403 -0.00019 -0.01877 -0.02446 -0.04323 -0.98726 D22 3.13663 -0.00023 -0.00014 -0.00953 -0.00967 3.12696 D23 -0.00991 -0.00008 -0.00361 -0.00151 -0.00511 -0.01502 D24 0.00464 -0.00008 0.00113 -0.00527 -0.00414 0.00050 D25 3.14128 0.00007 -0.00234 0.00276 0.00042 -3.14149 D26 3.12545 -0.00012 0.00520 -0.00878 -0.00358 3.12187 D27 -0.02468 0.00018 0.00159 0.00490 0.00648 -0.01820 D28 -0.00013 0.00004 0.00100 -0.00175 -0.00075 -0.00088 D29 3.13292 0.00034 -0.00262 0.01193 0.00931 -3.14095 Item Value Threshold Converged? Maximum Force 0.001346 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.062100 0.001800 NO RMS Displacement 0.022065 0.001200 NO Predicted change in Energy=-2.655200D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709934 0.431385 -0.038947 2 6 0 0.713239 -0.188644 -0.002715 3 6 0 -1.441341 0.059874 -1.304690 4 6 0 -1.814246 0.912498 -2.235830 5 6 0 1.413909 0.120300 1.296414 6 6 0 2.497560 0.859630 1.407788 7 1 0 -1.268639 0.074755 0.822550 8 1 0 -0.627454 1.508552 0.045443 9 1 0 1.286129 0.194041 -0.839134 10 1 0 0.629424 -1.265296 -0.124598 11 1 0 -1.646585 -0.990111 -1.430771 12 1 0 -2.321906 0.592566 -3.125876 13 1 0 -1.627629 1.967012 -2.146793 14 1 0 0.959417 -0.296336 2.179971 15 1 0 2.947568 1.063784 2.360667 16 1 0 2.979701 1.293142 0.550697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552795 0.000000 3 C 1.508337 2.529647 0.000000 4 C 2.505448 3.547886 1.316453 0.000000 5 C 2.527978 1.508020 3.862881 4.850290 0.000000 6 C 3.544638 2.504437 4.848927 5.645390 1.316554 7 H 1.086975 2.162934 2.134291 3.217638 2.724460 8 H 1.083611 2.163389 2.141014 2.639690 2.767550 9 H 2.163539 1.083627 2.770169 3.475524 2.140638 10 H 2.163318 1.086765 2.727043 3.895076 2.134143 11 H 2.198895 2.872361 1.077260 2.072716 4.247019 12 H 3.486196 4.424537 2.091859 1.073432 5.808270 13 H 2.764657 3.837132 2.093088 1.074594 4.951462 14 H 2.870524 2.199163 4.246573 5.352923 1.077413 15 H 4.419887 3.485165 5.805618 6.620087 2.091627 16 H 3.834542 2.763839 4.950659 5.558016 2.093647 6 7 8 9 10 6 C 0.000000 7 H 3.891374 0.000000 8 H 3.470274 1.752366 0.000000 9 H 2.638036 3.049961 2.484395 0.000000 10 H 3.217678 2.509077 3.050063 1.752565 0.000000 11 H 5.352840 2.520761 3.075898 3.217616 2.638566 12 H 6.622137 4.119171 3.710453 4.290213 4.601051 13 H 5.556845 3.539281 2.452842 3.652860 4.430731 14 H 2.073260 2.635248 3.214341 3.076069 2.521669 15 H 1.073389 4.595692 4.282390 3.708849 4.120066 16 H 1.074708 4.427952 3.648732 2.451090 3.539128 11 12 13 14 15 11 H 0.000000 12 H 2.415431 0.000000 13 H 3.042634 1.824754 0.000000 14 H 4.506664 6.301527 5.525978 0.000000 15 H 6.300771 7.621782 6.485788 2.415641 0.000000 16 H 5.526479 6.489609 5.381267 3.043439 1.824727 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.557803 -0.306256 -0.538905 2 6 0 -0.559194 -0.309715 0.539741 3 6 0 1.929402 -0.346362 0.087346 4 6 0 2.823354 0.616315 0.002772 5 6 0 -1.929459 -0.346854 -0.088844 6 6 0 -2.822034 0.616991 -0.001529 7 1 0 0.425550 -1.172645 -1.181860 8 1 0 0.451003 0.579317 -1.154182 9 1 0 -0.453699 0.572819 1.159622 10 1 0 -0.427187 -1.179451 1.177856 11 1 0 2.157168 -1.237034 0.648875 12 1 0 3.782173 0.542018 0.479641 13 1 0 2.633757 1.519577 -0.547612 14 1 0 -2.156165 -1.233807 -0.656945 15 1 0 -3.778470 0.547615 -0.483795 16 1 0 -2.633357 1.516873 0.554900 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4278580 1.4211881 1.3768269 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 213.2754979376 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692598827 A.U. after 13 cycles Convg = 0.4984D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126433 0.000136936 0.000224765 2 6 -0.000188519 -0.000042465 -0.000362490 3 6 -0.000472177 -0.000103855 -0.000459434 4 6 0.000374213 -0.000268839 0.000185375 5 6 0.000608684 0.000339151 0.000518189 6 6 -0.000592241 0.000016152 0.000147225 7 1 0.000058211 0.000017538 -0.000014729 8 1 0.000040652 0.000017960 0.000017922 9 1 -0.000039727 -0.000037108 -0.000042039 10 1 -0.000097716 -0.000067145 -0.000103774 11 1 0.000135260 0.000116778 -0.000032551 12 1 -0.000058008 0.000021732 0.000068293 13 1 -0.000008712 -0.000014278 0.000096857 14 1 0.000077576 0.000173713 -0.000215272 15 1 0.000178112 -0.000172930 -0.000025483 16 1 -0.000142041 -0.000133339 -0.000002854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608684 RMS 0.000220884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000610644 RMS 0.000149970 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -2.63D-05 DEPred=-2.66D-05 R= 9.90D-01 SS= 1.41D+00 RLast= 1.35D-01 DXNew= 1.4270D+00 4.0460D-01 Trust test= 9.90D-01 RLast= 1.35D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00213 0.00234 0.00504 0.01647 0.02259 Eigenvalues --- 0.03181 0.03208 0.03336 0.04043 0.04164 Eigenvalues --- 0.04199 0.05415 0.05449 0.09059 0.09540 Eigenvalues --- 0.12671 0.12868 0.15448 0.15998 0.16000 Eigenvalues --- 0.16002 0.16040 0.16712 0.21529 0.21794 Eigenvalues --- 0.22235 0.22424 0.28665 0.30470 0.31448 Eigenvalues --- 0.35282 0.35287 0.35295 0.35302 0.36424 Eigenvalues --- 0.36578 0.36612 0.36799 0.36860 0.37414 Eigenvalues --- 0.62941 0.723701000.000001000.000001000.00000 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: 7 6 5 RFO step: Lambda=-2.73261919D-06. DIIS coeffs: 0.94594 0.10376 -0.04970 Iteration 1 RMS(Cart)= 0.00238315 RMS(Int)= 0.00000388 Iteration 2 RMS(Cart)= 0.00000508 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93436 -0.00021 -0.00007 -0.00041 -0.00048 2.93388 R2 2.85034 0.00019 -0.00010 0.00073 0.00063 2.85098 R3 2.05408 -0.00005 -0.00002 -0.00009 -0.00010 2.05398 R4 2.04773 0.00002 0.00001 0.00004 0.00005 2.04778 R5 2.84974 0.00047 -0.00011 0.00119 0.00109 2.85083 R6 2.04776 0.00000 0.00001 0.00001 0.00001 2.04777 R7 2.05369 0.00009 -0.00003 0.00025 0.00022 2.05391 R8 2.48774 -0.00050 0.00009 -0.00060 -0.00051 2.48722 R9 2.03573 -0.00014 0.00007 -0.00040 -0.00033 2.03540 R10 2.02849 -0.00004 0.00000 -0.00006 -0.00007 2.02842 R11 2.03069 -0.00001 0.00002 -0.00004 -0.00001 2.03067 R12 2.48793 -0.00061 0.00014 -0.00082 -0.00068 2.48725 R13 2.03602 -0.00028 0.00013 -0.00070 -0.00058 2.03544 R14 2.02841 0.00002 -0.00001 0.00001 0.00000 2.02841 R15 2.03090 -0.00012 0.00005 -0.00025 -0.00020 2.03071 A1 1.94514 -0.00025 0.00006 -0.00122 -0.00116 1.94398 A2 1.89821 0.00004 -0.00004 0.00006 0.00002 1.89823 A3 1.90217 0.00004 -0.00009 0.00022 0.00013 1.90230 A4 1.91244 0.00010 -0.00012 0.00089 0.00077 1.91321 A5 1.92528 0.00009 0.00013 0.00001 0.00014 1.92542 A6 1.87921 -0.00003 0.00005 0.00009 0.00015 1.87935 A7 1.94351 -0.00004 -0.00004 0.00016 0.00012 1.94362 A8 1.90236 0.00000 -0.00008 0.00000 -0.00008 1.90228 A9 1.89893 -0.00008 -0.00009 -0.00034 -0.00044 1.89850 A10 1.92513 0.00004 0.00008 0.00011 0.00018 1.92531 A11 1.91284 0.00010 0.00008 0.00042 0.00051 1.91334 A12 1.87976 -0.00002 0.00005 -0.00037 -0.00032 1.87945 A13 2.17899 -0.00029 0.00010 -0.00123 -0.00114 2.17785 A14 2.01603 0.00014 0.00002 0.00046 0.00047 2.01650 A15 2.08808 0.00015 -0.00011 0.00074 0.00063 2.08870 A16 2.12634 0.00006 -0.00009 0.00046 0.00037 2.12671 A17 2.12677 -0.00011 0.00013 -0.00073 -0.00061 2.12616 A18 2.03008 0.00006 -0.00004 0.00027 0.00023 2.03031 A19 2.17774 0.00000 0.00012 -0.00015 -0.00003 2.17771 A20 2.01668 0.00001 0.00006 -0.00011 -0.00004 2.01664 A21 2.08863 -0.00001 -0.00017 0.00027 0.00010 2.08872 A22 2.12584 0.00016 -0.00013 0.00089 0.00075 2.12659 A23 2.12741 -0.00024 0.00020 -0.00129 -0.00110 2.12632 A24 2.02993 0.00008 -0.00007 0.00041 0.00034 2.03027 D1 -3.08657 -0.00002 0.00061 -0.00125 -0.00063 -3.08720 D2 1.06886 -0.00004 0.00060 -0.00148 -0.00089 1.06798 D3 -0.97646 0.00003 0.00063 -0.00085 -0.00022 -0.97668 D4 -0.97641 -0.00002 0.00047 -0.00087 -0.00040 -0.97680 D5 -3.10416 -0.00004 0.00046 -0.00111 -0.00065 -3.10481 D6 1.13370 0.00003 0.00049 -0.00047 0.00002 1.13372 D7 1.06774 0.00000 0.00046 -0.00060 -0.00014 1.06760 D8 -1.06001 -0.00002 0.00045 -0.00084 -0.00039 -1.06040 D9 -3.10534 0.00005 0.00048 -0.00020 0.00028 -3.10506 D10 -2.01145 0.00003 0.00095 0.00215 0.00310 -2.00835 D11 1.11558 -0.00004 0.00105 -0.00099 0.00007 1.11564 D12 2.16992 0.00007 0.00104 0.00227 0.00331 2.17324 D13 -0.98624 0.00000 0.00114 -0.00087 0.00028 -0.98596 D14 0.10402 -0.00001 0.00097 0.00161 0.00258 0.10660 D15 -3.05215 -0.00008 0.00107 -0.00153 -0.00046 -3.05260 D16 -2.00877 -0.00002 -0.00134 -0.00129 -0.00263 -2.01140 D17 1.11468 -0.00001 -0.00059 -0.00080 -0.00139 1.11329 D18 0.10574 -0.00003 -0.00142 -0.00111 -0.00253 0.10320 D19 -3.05400 -0.00001 -0.00066 -0.00063 -0.00129 -3.05529 D20 2.17248 0.00003 -0.00126 -0.00124 -0.00250 2.16998 D21 -0.98726 0.00005 -0.00050 -0.00076 -0.00125 -0.98852 D22 3.12696 0.00004 0.00050 -0.00039 0.00012 3.12708 D23 -0.01502 -0.00008 -0.00027 -0.00204 -0.00231 -0.01733 D24 0.00050 0.00011 0.00039 0.00288 0.00327 0.00377 D25 -3.14149 -0.00001 -0.00038 0.00122 0.00085 -3.14064 D26 3.12187 0.00022 0.00098 0.00493 0.00591 3.12778 D27 -0.01820 -0.00002 -0.00011 0.00067 0.00056 -0.01764 D28 -0.00088 0.00020 0.00019 0.00443 0.00462 0.00374 D29 -3.14095 -0.00003 -0.00090 0.00017 -0.00073 3.14151 Item Value Threshold Converged? Maximum Force 0.000611 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.007517 0.001800 NO RMS Displacement 0.002384 0.001200 NO Predicted change in Energy=-3.336268D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711764 0.431101 -0.037813 2 6 0 0.711887 -0.187250 -0.002509 3 6 0 -1.441870 0.058840 -1.304484 4 6 0 -1.811964 0.911764 -2.236088 5 6 0 1.413309 0.122152 1.296774 6 6 0 2.497562 0.860088 1.407310 7 1 0 -1.269735 0.073324 0.823616 8 1 0 -0.630586 1.508361 0.046964 9 1 0 1.283758 0.196154 -0.839303 10 1 0 0.628759 -1.263992 -0.125107 11 1 0 -1.645542 -0.991153 -1.431541 12 1 0 -2.318781 0.592913 -3.126957 13 1 0 -1.625499 1.966148 -2.145299 14 1 0 0.959160 -0.294035 2.180346 15 1 0 2.951546 1.060615 2.359072 16 1 0 2.978972 1.292121 0.549193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552542 0.000000 3 C 1.508671 2.528710 0.000000 4 C 2.504773 3.544931 1.316182 0.000000 5 C 2.528341 1.508595 3.862978 4.848400 0.000000 6 C 3.545727 2.504623 4.849221 5.643494 1.316196 7 H 1.086920 2.162685 2.135099 3.218506 2.724883 8 H 1.083636 2.163280 2.141426 2.638921 2.767871 9 H 2.163261 1.083633 2.768447 3.470821 2.141282 10 H 2.162860 1.086883 2.725495 3.891952 2.135102 11 H 2.199369 2.871562 1.077085 2.072700 4.247319 12 H 3.485900 4.422193 2.091797 1.073396 5.806851 13 H 2.762749 3.833021 2.092490 1.074587 4.947984 14 H 2.870198 2.199410 4.246588 5.351446 1.077108 15 H 4.422803 3.485728 5.807521 6.620323 2.091737 16 H 3.835031 2.762713 4.949843 5.554775 2.092607 6 7 8 9 10 6 C 0.000000 7 H 3.892585 0.000000 8 H 3.472190 1.752436 0.000000 9 H 2.638446 3.049707 2.484365 0.000000 10 H 3.217521 2.508539 3.049837 1.752463 0.000000 11 H 5.352707 2.521919 3.076310 3.215780 2.636979 12 H 6.620281 4.120376 3.709693 4.285916 4.598609 13 H 5.553740 3.538899 2.450600 3.647230 4.426812 14 H 2.072744 2.635079 3.213603 3.076351 2.522914 15 H 1.073389 4.599085 4.286956 3.709233 4.119500 16 H 1.074603 4.428575 3.650740 2.450064 3.537215 11 12 13 14 15 11 H 0.000000 12 H 2.415979 0.000000 13 H 3.042282 1.824847 0.000000 14 H 4.507347 6.300718 5.522690 0.000000 15 H 6.301723 7.621785 6.485267 2.415910 0.000000 16 H 5.524742 6.486074 5.377337 3.042399 1.824831 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558313 -0.309778 -0.538992 2 6 0 -0.558144 -0.307045 0.539852 3 6 0 1.929689 -0.346643 0.088748 4 6 0 2.821522 0.617389 0.001505 5 6 0 -1.929237 -0.346583 -0.088159 6 6 0 -2.821971 0.616821 -0.003008 7 1 0 0.425584 -1.179534 -1.177194 8 1 0 0.451863 0.572609 -1.158934 9 1 0 -0.451682 0.578483 1.155292 10 1 0 -0.425803 -1.173579 1.182440 11 1 0 2.157267 -1.233901 0.655399 12 1 0 3.780386 0.546897 0.478777 13 1 0 2.630528 1.517375 -0.553728 14 1 0 -2.156134 -1.235478 -0.652557 15 1 0 -3.780871 0.544136 -0.479862 16 1 0 -2.632172 1.518023 0.550692 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4214966 1.4217809 1.3773443 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 213.2931468469 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692602116 A.U. after 9 cycles Convg = 0.5342D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055915 0.000025544 0.000061832 2 6 -0.000091613 0.000070777 -0.000107078 3 6 -0.000111583 -0.000037753 -0.000138742 4 6 0.000042634 -0.000044068 0.000057995 5 6 0.000200432 -0.000010507 0.000154859 6 6 -0.000042434 -0.000091710 0.000007073 7 1 0.000000069 0.000007201 -0.000030387 8 1 0.000006793 -0.000008665 -0.000006809 9 1 -0.000005716 -0.000013698 -0.000001301 10 1 -0.000009045 0.000002476 0.000015110 11 1 0.000016921 0.000023437 0.000022983 12 1 0.000018277 0.000007048 -0.000002145 13 1 -0.000010810 0.000001384 0.000026311 14 1 -0.000014361 0.000029075 -0.000052329 15 1 -0.000011406 0.000039482 -0.000002260 16 1 -0.000044072 -0.000000022 -0.000005113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200432 RMS 0.000057544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000122128 RMS 0.000033824 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -3.29D-06 DEPred=-3.34D-06 R= 9.86D-01 SS= 1.41D+00 RLast= 1.18D-02 DXNew= 1.4270D+00 3.5269D-02 Trust test= 9.86D-01 RLast= 1.18D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00224 0.00234 0.00504 0.01676 0.02235 Eigenvalues --- 0.03132 0.03184 0.03499 0.04152 0.04186 Eigenvalues --- 0.04656 0.05399 0.05452 0.09068 0.09633 Eigenvalues --- 0.12701 0.12887 0.15176 0.15947 0.16000 Eigenvalues --- 0.16003 0.16013 0.16561 0.20795 0.21828 Eigenvalues --- 0.22010 0.22623 0.28684 0.29697 0.30987 Eigenvalues --- 0.35256 0.35289 0.35294 0.35334 0.36419 Eigenvalues --- 0.36565 0.36593 0.36791 0.36804 0.37233 Eigenvalues --- 0.62949 0.695341000.000001000.000001000.00000 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: 8 7 6 5 RFO step: Lambda=-1.74317935D-07. DIIS coeffs: 1.07792 -0.02608 -0.10810 0.05626 Iteration 1 RMS(Cart)= 0.00106809 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93388 -0.00003 0.00003 -0.00018 -0.00015 2.93373 R2 2.85098 0.00006 0.00017 0.00012 0.00029 2.85126 R3 2.05398 -0.00003 0.00001 -0.00009 -0.00008 2.05390 R4 2.04778 -0.00001 -0.00001 -0.00002 -0.00003 2.04775 R5 2.85083 0.00012 0.00021 0.00028 0.00049 2.85133 R6 2.04777 -0.00001 0.00000 -0.00001 -0.00002 2.04775 R7 2.05391 0.00000 0.00004 -0.00006 -0.00001 2.05390 R8 2.48722 -0.00010 -0.00013 -0.00001 -0.00014 2.48709 R9 2.03540 -0.00003 -0.00010 0.00001 -0.00009 2.03530 R10 2.02842 -0.00001 0.00000 -0.00003 -0.00003 2.02839 R11 2.03067 0.00000 -0.00003 0.00004 0.00001 2.03069 R12 2.48725 -0.00011 -0.00020 0.00005 -0.00016 2.48709 R13 2.03544 -0.00005 -0.00018 0.00004 -0.00015 2.03529 R14 2.02841 0.00000 0.00001 -0.00002 -0.00002 2.02840 R15 2.03071 -0.00002 -0.00007 0.00004 -0.00002 2.03068 A1 1.94398 -0.00002 -0.00014 -0.00002 -0.00016 1.94382 A2 1.89823 0.00002 0.00005 0.00007 0.00012 1.89835 A3 1.90230 0.00000 0.00010 -0.00011 0.00000 1.90230 A4 1.91321 0.00000 0.00019 -0.00022 -0.00004 1.91317 A5 1.92542 0.00001 -0.00014 0.00013 -0.00001 1.92541 A6 1.87935 0.00000 -0.00005 0.00015 0.00010 1.87945 A7 1.94362 0.00006 0.00004 0.00020 0.00023 1.94385 A8 1.90228 -0.00001 0.00009 -0.00002 0.00007 1.90235 A9 1.89850 -0.00002 0.00007 -0.00029 -0.00022 1.89828 A10 1.92531 -0.00001 -0.00007 0.00018 0.00010 1.92541 A11 1.91334 -0.00002 -0.00005 -0.00013 -0.00018 1.91316 A12 1.87945 0.00001 -0.00008 0.00006 -0.00002 1.87943 A13 2.17785 -0.00008 -0.00019 -0.00023 -0.00042 2.17743 A14 2.01650 0.00002 0.00002 0.00000 0.00002 2.01652 A15 2.08870 0.00006 0.00017 0.00023 0.00040 2.08911 A16 2.12671 0.00002 0.00013 0.00004 0.00017 2.12688 A17 2.12616 -0.00003 -0.00019 -0.00002 -0.00021 2.12595 A18 2.03031 0.00001 0.00006 -0.00002 0.00004 2.03035 A19 2.17771 -0.00003 -0.00015 -0.00010 -0.00026 2.17745 A20 2.01664 -0.00001 -0.00006 -0.00008 -0.00014 2.01649 A21 2.08872 0.00005 0.00020 0.00017 0.00038 2.08910 A22 2.12659 0.00004 0.00021 0.00010 0.00031 2.12690 A23 2.12632 -0.00006 -0.00031 -0.00008 -0.00039 2.12593 A24 2.03027 0.00001 0.00010 -0.00002 0.00008 2.03035 D1 -3.08720 0.00001 -0.00070 0.00054 -0.00017 -3.08737 D2 1.06798 -0.00001 -0.00070 0.00020 -0.00049 1.06748 D3 -0.97668 0.00000 -0.00070 0.00031 -0.00039 -0.97707 D4 -0.97680 0.00000 -0.00053 0.00030 -0.00024 -0.97704 D5 -3.10481 -0.00002 -0.00052 -0.00004 -0.00056 -3.10537 D6 1.13372 -0.00001 -0.00052 0.00006 -0.00046 1.13326 D7 1.06760 0.00001 -0.00051 0.00045 -0.00005 1.06755 D8 -1.06040 -0.00001 -0.00050 0.00012 -0.00038 -1.06078 D9 -3.10506 0.00000 -0.00050 0.00022 -0.00028 -3.10534 D10 -2.00835 0.00000 -0.00119 -0.00005 -0.00124 -2.00959 D11 1.11564 -0.00001 -0.00150 -0.00015 -0.00165 1.11399 D12 2.17324 0.00000 -0.00128 0.00002 -0.00127 2.17197 D13 -0.98596 -0.00001 -0.00159 -0.00008 -0.00167 -0.98763 D14 0.10660 0.00000 -0.00125 -0.00011 -0.00136 0.10524 D15 -3.05260 -0.00001 -0.00156 -0.00021 -0.00176 -3.05437 D16 -2.01140 0.00001 0.00168 0.00014 0.00182 -2.00958 D17 1.11329 -0.00002 0.00095 -0.00039 0.00056 1.11385 D18 0.10320 0.00002 0.00177 0.00036 0.00213 0.10534 D19 -3.05529 0.00000 0.00104 -0.00017 0.00087 -3.05442 D20 2.16998 0.00002 0.00161 0.00046 0.00206 2.17204 D21 -0.98852 -0.00001 0.00087 -0.00007 0.00081 -0.98771 D22 3.12708 -0.00002 -0.00047 0.00008 -0.00039 3.12669 D23 -0.01733 -0.00002 0.00017 -0.00112 -0.00095 -0.01828 D24 0.00377 -0.00001 -0.00015 0.00019 0.00004 0.00380 D25 -3.14064 -0.00001 0.00049 -0.00101 -0.00052 -3.14116 D26 3.12778 -0.00005 -0.00062 -0.00075 -0.00137 3.12641 D27 -0.01764 0.00001 0.00011 -0.00049 -0.00038 -0.01802 D28 0.00374 -0.00002 0.00015 -0.00020 -0.00005 0.00368 D29 3.14151 0.00004 0.00087 0.00006 0.00093 -3.14075 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.003300 0.001800 NO RMS Displacement 0.001068 0.001200 YES Predicted change in Energy=-2.682080D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711476 0.431159 -0.037931 2 6 0 0.711733 -0.187985 -0.002249 3 6 0 -1.441508 0.058787 -1.304793 4 6 0 -1.811849 0.912116 -2.235825 5 6 0 1.413647 0.121464 1.297060 6 6 0 2.497235 0.860305 1.407075 7 1 0 -1.269879 0.073996 0.823417 8 1 0 -0.629669 1.508392 0.046420 9 1 0 1.283838 0.194408 -0.839337 10 1 0 0.627727 -1.264730 -0.124155 11 1 0 -1.644283 -0.991276 -1.432295 12 1 0 -2.318235 0.593781 -3.127104 13 1 0 -1.626399 1.966577 -2.143786 14 1 0 0.959549 -0.294575 2.180633 15 1 0 2.951232 1.062125 2.358548 16 1 0 2.977549 1.292608 0.548495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552462 0.000000 3 C 1.508823 2.528629 0.000000 4 C 2.504571 3.545074 1.316109 0.000000 5 C 2.528688 1.508856 3.863351 4.848735 0.000000 6 C 3.545142 2.504620 4.848747 5.642836 1.316112 7 H 1.086875 2.162671 2.135173 3.217939 2.725418 8 H 1.083622 2.163197 2.141545 2.638510 2.768178 9 H 2.163234 1.083624 2.768131 3.471104 2.141579 10 H 2.162623 1.086876 2.725314 3.892215 2.135195 11 H 2.199478 2.870735 1.077035 2.072833 4.247176 12 H 3.485844 4.422282 2.091814 1.073379 5.807173 13 H 2.762104 3.833429 2.092309 1.074593 4.948308 14 H 2.870721 2.199489 4.247133 5.351808 1.077030 15 H 4.422291 3.485899 5.807144 6.619494 2.091833 16 H 3.833392 2.762136 4.948238 5.552976 2.092299 6 7 8 9 10 6 C 0.000000 7 H 3.892310 0.000000 8 H 3.471156 1.752451 0.000000 9 H 2.638582 3.049707 2.484477 0.000000 10 H 3.217996 2.508184 3.049647 1.752441 0.000000 11 H 5.351872 2.522542 3.076423 3.214239 2.635913 12 H 6.619559 4.120175 3.709316 4.285826 4.598963 13 H 5.553090 3.537409 2.449573 3.648514 4.427340 14 H 2.072828 2.635949 3.214213 3.076440 2.522569 15 H 1.073381 4.599000 4.285783 3.709394 4.120284 16 H 1.074591 4.427329 3.648378 2.449649 3.537527 11 12 13 14 15 11 H 0.000000 12 H 2.416401 0.000000 13 H 3.042274 1.824861 0.000000 14 H 4.507614 6.301200 5.522729 0.000000 15 H 6.301246 7.620958 6.484115 2.416420 0.000000 16 H 5.522769 6.484113 5.375775 3.042260 1.824858 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558199 -0.308623 0.539422 2 6 0 0.558169 -0.308654 -0.539402 3 6 0 -1.929637 -0.346722 -0.088473 4 6 0 -2.821395 0.617368 -0.002206 5 6 0 1.929660 -0.346732 0.088459 6 6 0 2.821439 0.617338 0.002138 7 1 0 -0.425766 -1.176857 1.179680 8 1 0 -0.451634 0.575259 1.157189 9 1 0 0.451612 0.575151 -1.157282 10 1 0 0.425693 -1.176956 -1.179558 11 1 0 -2.156725 -1.234538 -0.654352 12 1 0 -3.780193 0.546694 -0.479547 13 1 0 -2.630465 1.517509 0.552811 14 1 0 2.156689 -1.234465 0.654481 15 1 0 3.780160 0.546790 0.479657 16 1 0 2.630407 1.517557 -0.552712 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4164988 1.4219528 1.3774612 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 213.2950259219 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692602360 A.U. after 14 cycles Convg = 0.2353D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016609 0.000005978 0.000024015 2 6 -0.000005728 -0.000018616 -0.000005838 3 6 0.000015108 0.000003187 -0.000012508 4 6 -0.000034065 0.000009579 0.000015275 5 6 -0.000016597 0.000024870 -0.000009249 6 6 -0.000001838 0.000004033 -0.000008300 7 1 -0.000003827 0.000000028 0.000004508 8 1 -0.000010887 -0.000001080 -0.000005906 9 1 0.000004277 0.000001150 0.000009787 10 1 0.000007383 -0.000007426 -0.000000657 11 1 0.000003524 0.000000108 0.000003503 12 1 0.000005751 0.000000273 -0.000007986 13 1 0.000014580 -0.000005604 -0.000008510 14 1 0.000000346 -0.000010535 -0.000000958 15 1 0.000003617 -0.000004199 0.000001095 16 1 0.000001748 -0.000001746 0.000001729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034065 RMS 0.000010465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000016876 RMS 0.000005959 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -2.44D-07 DEPred=-2.68D-07 R= 9.10D-01 Trust test= 9.10D-01 RLast= 5.87D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00223 0.00233 0.00505 0.01674 0.02344 Eigenvalues --- 0.03150 0.03317 0.03571 0.04162 0.04259 Eigenvalues --- 0.04755 0.05384 0.05473 0.09058 0.09648 Eigenvalues --- 0.12704 0.12936 0.14441 0.15906 0.16000 Eigenvalues --- 0.16004 0.16016 0.16699 0.20649 0.21762 Eigenvalues --- 0.21995 0.22832 0.28609 0.29532 0.31300 Eigenvalues --- 0.35235 0.35293 0.35301 0.35388 0.36407 Eigenvalues --- 0.36584 0.36588 0.36787 0.36827 0.37261 Eigenvalues --- 0.62951 0.698061000.000001000.000001000.00000 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: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 0.75059 0.27082 -0.00872 -0.02885 0.01615 Iteration 1 RMS(Cart)= 0.00023138 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93373 0.00000 0.00005 -0.00006 -0.00001 2.93372 R2 2.85126 0.00000 -0.00002 0.00003 0.00001 2.85127 R3 2.05390 0.00001 0.00002 -0.00001 0.00001 2.05391 R4 2.04775 0.00000 0.00000 -0.00001 -0.00001 2.04774 R5 2.85133 -0.00002 -0.00006 0.00003 -0.00003 2.85129 R6 2.04775 0.00000 0.00000 -0.00001 -0.00001 2.04774 R7 2.05390 0.00001 0.00001 0.00000 0.00001 2.05391 R8 2.48709 0.00001 0.00000 0.00000 0.00000 2.48709 R9 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 R10 2.02839 0.00000 0.00001 0.00000 0.00001 2.02840 R11 2.03069 0.00000 -0.00001 0.00000 -0.00001 2.03068 R12 2.48709 0.00000 -0.00002 0.00001 0.00000 2.48709 R13 2.03529 0.00000 -0.00001 0.00002 0.00000 2.03530 R14 2.02840 0.00000 0.00001 0.00000 0.00001 2.02840 R15 2.03068 0.00000 -0.00001 0.00001 -0.00001 2.03068 A1 1.94382 -0.00001 0.00001 -0.00003 -0.00002 1.94380 A2 1.89835 0.00000 -0.00002 0.00005 0.00003 1.89838 A3 1.90230 0.00001 0.00003 0.00002 0.00005 1.90235 A4 1.91317 0.00000 0.00006 -0.00005 0.00001 1.91318 A5 1.92541 -0.00001 -0.00004 -0.00003 -0.00007 1.92534 A6 1.87945 0.00000 -0.00004 0.00004 0.00000 1.87945 A7 1.94385 -0.00002 -0.00005 0.00000 -0.00006 1.94380 A8 1.90235 0.00001 0.00001 -0.00001 0.00001 1.90235 A9 1.89828 0.00001 0.00007 0.00001 0.00009 1.89837 A10 1.92541 0.00000 -0.00005 -0.00003 -0.00008 1.92534 A11 1.91316 0.00000 0.00003 0.00000 0.00003 1.91319 A12 1.87943 0.00000 -0.00002 0.00003 0.00001 1.87944 A13 2.17743 0.00000 0.00005 -0.00004 0.00001 2.17744 A14 2.01652 -0.00001 0.00000 -0.00003 -0.00003 2.01649 A15 2.08911 0.00000 -0.00005 0.00007 0.00002 2.08912 A16 2.12688 0.00000 -0.00001 0.00002 0.00001 2.12689 A17 2.12595 0.00000 0.00000 -0.00001 -0.00001 2.12594 A18 2.03035 0.00000 0.00001 -0.00001 -0.00001 2.03035 A19 2.17745 0.00000 0.00002 -0.00003 -0.00001 2.17744 A20 2.01649 0.00000 0.00002 -0.00003 -0.00001 2.01648 A21 2.08910 0.00001 -0.00004 0.00006 0.00003 2.08913 A22 2.12690 0.00000 -0.00002 0.00002 0.00000 2.12690 A23 2.12593 0.00000 0.00001 -0.00001 0.00000 2.12594 A24 2.03035 0.00000 0.00001 -0.00001 0.00000 2.03035 D1 -3.08737 -0.00001 -0.00015 -0.00015 -0.00030 -3.08767 D2 1.06748 0.00000 -0.00006 -0.00011 -0.00017 1.06731 D3 -0.97707 -0.00001 -0.00009 -0.00014 -0.00024 -0.97731 D4 -0.97704 -0.00001 -0.00009 -0.00019 -0.00028 -0.97732 D5 -3.10537 0.00000 0.00000 -0.00015 -0.00015 -3.10552 D6 1.13326 0.00000 -0.00003 -0.00019 -0.00022 1.13305 D7 1.06755 0.00000 -0.00012 -0.00011 -0.00024 1.06731 D8 -1.06078 0.00001 -0.00004 -0.00007 -0.00011 -1.06089 D9 -3.10534 0.00000 -0.00007 -0.00010 -0.00017 -3.10551 D10 -2.00959 0.00000 -0.00012 0.00016 0.00004 -2.00955 D11 1.11399 0.00000 -0.00009 0.00015 0.00006 1.11405 D12 2.17197 0.00000 -0.00014 0.00015 0.00001 2.17198 D13 -0.98763 0.00000 -0.00011 0.00014 0.00002 -0.98761 D14 0.10524 0.00000 -0.00011 0.00015 0.00005 0.10528 D15 -3.05437 0.00000 -0.00008 0.00014 0.00006 -3.05430 D16 -2.00958 0.00000 0.00012 0.00000 0.00012 -2.00946 D17 1.11385 0.00001 0.00023 0.00012 0.00034 1.11420 D18 0.10534 0.00000 0.00006 -0.00003 0.00003 0.10537 D19 -3.05442 0.00000 0.00017 0.00009 0.00026 -3.05416 D20 2.17204 -0.00001 0.00004 -0.00002 0.00002 2.17206 D21 -0.98771 0.00000 0.00014 0.00010 0.00025 -0.98746 D22 3.12669 -0.00001 -0.00002 -0.00015 -0.00017 3.12652 D23 -0.01828 0.00002 0.00030 0.00005 0.00035 -0.01793 D24 0.00380 -0.00001 -0.00005 -0.00014 -0.00018 0.00362 D25 -3.14116 0.00001 0.00027 0.00006 0.00033 -3.14083 D26 3.12641 0.00001 0.00017 0.00003 0.00020 3.12661 D27 -0.01802 0.00000 0.00011 -0.00003 0.00009 -0.01794 D28 0.00368 0.00000 0.00005 -0.00009 -0.00004 0.00365 D29 -3.14075 -0.00001 0.00000 -0.00015 -0.00015 -3.14090 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000774 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-1.565478D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5525 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5088 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0836 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5089 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0836 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0869 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3161 -DE/DX = 0.0 ! ! R9 R(3,11) 1.077 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0734 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0746 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3161 -DE/DX = 0.0 ! ! R13 R(5,14) 1.077 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.3726 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.7672 -DE/DX = 0.0 ! ! A3 A(2,1,8) 108.9937 -DE/DX = 0.0 ! ! A4 A(3,1,7) 109.6167 -DE/DX = 0.0 ! ! A5 A(3,1,8) 110.3178 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.6844 -DE/DX = 0.0 ! ! A7 A(1,2,5) 111.3747 -DE/DX = 0.0 ! ! A8 A(1,2,9) 108.9965 -DE/DX = 0.0 ! ! A9 A(1,2,10) 108.7635 -DE/DX = 0.0 ! ! A10 A(5,2,9) 110.3181 -DE/DX = 0.0 ! ! A11 A(5,2,10) 109.6161 -DE/DX = 0.0 ! ! A12 A(9,2,10) 107.6834 -DE/DX = 0.0 ! ! A13 A(1,3,4) 124.7573 -DE/DX = 0.0 ! ! A14 A(1,3,11) 115.5379 -DE/DX = 0.0 ! ! A15 A(4,3,11) 119.6969 -DE/DX = 0.0 ! ! A16 A(3,4,12) 121.861 -DE/DX = 0.0 ! ! A17 A(3,4,13) 121.808 -DE/DX = 0.0 ! ! A18 A(12,4,13) 116.3307 -DE/DX = 0.0 ! ! A19 A(2,5,6) 124.7587 -DE/DX = 0.0 ! ! A20 A(2,5,14) 115.5366 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.6966 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.8625 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.8069 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.3304 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -176.8933 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) 61.1624 -DE/DX = 0.0 ! ! D3 D(3,1,2,10) -55.9821 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) -55.9802 -DE/DX = 0.0 ! ! D5 D(7,1,2,9) -177.9246 -DE/DX = 0.0 ! ! D6 D(7,1,2,10) 64.931 -DE/DX = 0.0 ! ! D7 D(8,1,2,5) 61.166 -DE/DX = 0.0 ! ! D8 D(8,1,2,9) -60.7784 -DE/DX = 0.0 ! ! D9 D(8,1,2,10) -177.9228 -DE/DX = 0.0 ! ! D10 D(2,1,3,4) -115.141 -DE/DX = 0.0 ! ! D11 D(2,1,3,11) 63.8271 -DE/DX = 0.0 ! ! D12 D(7,1,3,4) 124.4447 -DE/DX = 0.0 ! ! D13 D(7,1,3,11) -56.5872 -DE/DX = 0.0 ! ! D14 D(8,1,3,4) 6.0296 -DE/DX = 0.0 ! ! D15 D(8,1,3,11) -175.0023 -DE/DX = 0.0 ! ! D16 D(1,2,5,6) -115.1404 -DE/DX = 0.0 ! ! D17 D(1,2,5,14) 63.819 -DE/DX = 0.0 ! ! D18 D(9,2,5,6) 6.0353 -DE/DX = 0.0 ! ! D19 D(9,2,5,14) -175.0053 -DE/DX = 0.0 ! ! D20 D(10,2,5,6) 124.449 -DE/DX = 0.0 ! ! D21 D(10,2,5,14) -56.5917 -DE/DX = 0.0 ! ! D22 D(1,3,4,12) 179.1461 -DE/DX = 0.0 ! ! D23 D(1,3,4,13) -1.0473 -DE/DX = 0.0 ! ! D24 D(11,3,4,12) 0.218 -DE/DX = 0.0 ! ! D25 D(11,3,4,13) -179.9754 -DE/DX = 0.0 ! ! D26 D(2,5,6,15) 179.1301 -DE/DX = 0.0 ! ! D27 D(2,5,6,16) -1.0325 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) 0.2111 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) -179.9515 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711476 0.431159 -0.037931 2 6 0 0.711733 -0.187985 -0.002249 3 6 0 -1.441508 0.058787 -1.304793 4 6 0 -1.811849 0.912116 -2.235825 5 6 0 1.413647 0.121464 1.297060 6 6 0 2.497235 0.860305 1.407075 7 1 0 -1.269879 0.073996 0.823417 8 1 0 -0.629669 1.508392 0.046420 9 1 0 1.283838 0.194408 -0.839337 10 1 0 0.627727 -1.264730 -0.124155 11 1 0 -1.644283 -0.991276 -1.432295 12 1 0 -2.318235 0.593781 -3.127104 13 1 0 -1.626399 1.966577 -2.143786 14 1 0 0.959549 -0.294575 2.180633 15 1 0 2.951232 1.062125 2.358548 16 1 0 2.977549 1.292608 0.548495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552462 0.000000 3 C 1.508823 2.528629 0.000000 4 C 2.504571 3.545074 1.316109 0.000000 5 C 2.528688 1.508856 3.863351 4.848735 0.000000 6 C 3.545142 2.504620 4.848747 5.642836 1.316112 7 H 1.086875 2.162671 2.135173 3.217939 2.725418 8 H 1.083622 2.163197 2.141545 2.638510 2.768178 9 H 2.163234 1.083624 2.768131 3.471104 2.141579 10 H 2.162623 1.086876 2.725314 3.892215 2.135195 11 H 2.199478 2.870735 1.077035 2.072833 4.247176 12 H 3.485844 4.422282 2.091814 1.073379 5.807173 13 H 2.762104 3.833429 2.092309 1.074593 4.948308 14 H 2.870721 2.199489 4.247133 5.351808 1.077030 15 H 4.422291 3.485899 5.807144 6.619494 2.091833 16 H 3.833392 2.762136 4.948238 5.552976 2.092299 6 7 8 9 10 6 C 0.000000 7 H 3.892310 0.000000 8 H 3.471156 1.752451 0.000000 9 H 2.638582 3.049707 2.484477 0.000000 10 H 3.217996 2.508184 3.049647 1.752441 0.000000 11 H 5.351872 2.522542 3.076423 3.214239 2.635913 12 H 6.619559 4.120175 3.709316 4.285826 4.598963 13 H 5.553090 3.537409 2.449573 3.648514 4.427340 14 H 2.072828 2.635949 3.214213 3.076440 2.522569 15 H 1.073381 4.599000 4.285783 3.709394 4.120284 16 H 1.074591 4.427329 3.648378 2.449649 3.537527 11 12 13 14 15 11 H 0.000000 12 H 2.416401 0.000000 13 H 3.042274 1.824861 0.000000 14 H 4.507614 6.301200 5.522729 0.000000 15 H 6.301246 7.620958 6.484115 2.416420 0.000000 16 H 5.522769 6.484113 5.375775 3.042260 1.824858 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558199 -0.308623 0.539422 2 6 0 0.558169 -0.308654 -0.539402 3 6 0 -1.929637 -0.346722 -0.088473 4 6 0 -2.821395 0.617368 -0.002206 5 6 0 1.929660 -0.346732 0.088459 6 6 0 2.821439 0.617338 0.002138 7 1 0 -0.425766 -1.176857 1.179680 8 1 0 -0.451634 0.575259 1.157189 9 1 0 0.451612 0.575151 -1.157282 10 1 0 0.425693 -1.176956 -1.179558 11 1 0 -2.156725 -1.234538 -0.654352 12 1 0 -3.780193 0.546694 -0.479547 13 1 0 -2.630465 1.517509 0.552811 14 1 0 2.156689 -1.234465 0.654481 15 1 0 3.780160 0.546790 0.479657 16 1 0 2.630407 1.517557 -0.552712 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4164988 1.4219528 1.3774612 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17263 -11.17240 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09901 -1.05385 -0.97652 -0.86591 Alpha occ. eigenvalues -- -0.75996 -0.75535 -0.66086 -0.63385 -0.60301 Alpha occ. eigenvalues -- -0.59556 -0.54875 -0.51606 -0.50737 -0.48284 Alpha occ. eigenvalues -- -0.46334 -0.37325 -0.35180 Alpha virt. eigenvalues -- 0.18367 0.19669 0.27887 0.29810 0.30482 Alpha virt. eigenvalues -- 0.30702 0.33668 0.35885 0.36287 0.36852 Alpha virt. eigenvalues -- 0.38328 0.39351 0.43975 0.51375 0.52702 Alpha virt. eigenvalues -- 0.60496 0.60504 0.86230 0.89315 0.93990 Alpha virt. eigenvalues -- 0.94997 0.97508 0.99922 1.01451 1.02001 Alpha virt. eigenvalues -- 1.08619 1.10572 1.12084 1.12152 1.12706 Alpha virt. eigenvalues -- 1.16559 1.19382 1.28794 1.31664 1.34270 Alpha virt. eigenvalues -- 1.36629 1.38630 1.39103 1.41123 1.41352 Alpha virt. eigenvalues -- 1.45481 1.47155 1.62023 1.64193 1.73399 Alpha virt. eigenvalues -- 1.73434 1.79835 1.99835 2.14840 2.23386 Alpha virt. eigenvalues -- 2.53134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464858 0.233691 0.272580 -0.079768 -0.081834 0.000819 2 C 0.233691 5.464844 -0.081849 0.000820 0.272592 -0.079759 3 C 0.272580 -0.081849 5.269480 0.545286 0.004568 -0.000035 4 C -0.079768 0.000820 0.545286 5.194364 -0.000035 0.000000 5 C -0.081834 0.272592 0.004568 -0.000035 5.269447 0.545285 6 C 0.000819 -0.079759 -0.000035 0.000000 0.545285 5.194364 7 H 0.385496 -0.050094 -0.048110 0.000965 0.000340 0.000192 8 H 0.389213 -0.042671 -0.047367 0.001736 0.000415 0.000843 9 H -0.042663 0.389213 0.000415 0.000842 -0.047363 0.001736 10 H -0.050104 0.385491 0.000340 0.000192 -0.048108 0.000965 11 H -0.040294 -0.000071 0.397888 -0.040751 -0.000063 0.000000 12 H 0.002631 -0.000068 -0.051329 0.396083 0.000001 0.000000 13 H -0.001869 0.000054 -0.054732 0.399769 -0.000002 0.000000 14 H -0.000070 -0.040293 -0.000063 0.000000 0.397886 -0.040753 15 H -0.000068 0.002630 0.000001 0.000000 -0.051325 0.396082 16 H 0.000055 -0.001869 -0.000002 0.000000 -0.054733 0.399768 7 8 9 10 11 12 1 C 0.385496 0.389213 -0.042663 -0.050104 -0.040294 0.002631 2 C -0.050094 -0.042671 0.389213 0.385491 -0.000071 -0.000068 3 C -0.048110 -0.047367 0.000415 0.000340 0.397888 -0.051329 4 C 0.000965 0.001736 0.000842 0.000192 -0.040751 0.396083 5 C 0.000340 0.000415 -0.047363 -0.048108 -0.000063 0.000001 6 C 0.000192 0.000843 0.001736 0.000965 0.000000 0.000000 7 H 0.512179 -0.022513 0.003074 -0.000965 -0.000487 -0.000062 8 H -0.022513 0.488037 -0.001121 0.003075 0.002134 0.000057 9 H 0.003074 -0.001121 0.488028 -0.022516 0.000191 -0.000009 10 H -0.000965 0.003075 -0.022516 0.512195 0.001578 0.000000 11 H -0.000487 0.002134 0.000191 0.001578 0.460068 -0.002133 12 H -0.000062 0.000057 -0.000009 0.000000 -0.002133 0.466462 13 H 0.000058 0.002199 0.000054 0.000004 0.002314 -0.021613 14 H 0.001577 0.000191 0.002133 -0.000487 0.000002 0.000000 15 H 0.000000 -0.000009 0.000057 -0.000062 0.000000 0.000000 16 H 0.000004 0.000054 0.002199 0.000058 0.000000 0.000000 13 14 15 16 1 C -0.001869 -0.000070 -0.000068 0.000055 2 C 0.000054 -0.040293 0.002630 -0.001869 3 C -0.054732 -0.000063 0.000001 -0.000002 4 C 0.399769 0.000000 0.000000 0.000000 5 C -0.000002 0.397886 -0.051325 -0.054733 6 C 0.000000 -0.040753 0.396082 0.399768 7 H 0.000058 0.001577 0.000000 0.000004 8 H 0.002199 0.000191 -0.000009 0.000054 9 H 0.000054 0.002133 0.000057 0.002199 10 H 0.000004 -0.000487 -0.000062 0.000058 11 H 0.002314 0.000002 0.000000 0.000000 12 H -0.021613 0.000000 0.000000 0.000000 13 H 0.468198 0.000000 0.000000 0.000000 14 H 0.000000 0.460075 -0.002133 0.002314 15 H 0.000000 -0.002133 0.466459 -0.021613 16 H 0.000000 0.002314 -0.021613 0.468202 Mulliken atomic charges: 1 1 C -0.452673 2 C -0.452663 3 C -0.207070 4 C -0.419503 5 C -0.207070 6 C -0.419507 7 H 0.218346 8 H 0.225728 9 H 0.225729 10 H 0.218345 11 H 0.219625 12 H 0.209980 13 H 0.205565 14 H 0.219621 15 H 0.209981 16 H 0.205564 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008598 2 C -0.008589 3 C 0.012555 4 C -0.003958 5 C 0.012551 6 C -0.003962 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 894.9777 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.2021 Z= 0.0004 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1930 YY= -37.1318 ZZ= -40.7040 XY= 0.0007 XZ= 1.8696 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1834 YY= 1.8778 ZZ= -1.6944 XY= 0.0007 XZ= 1.8696 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0052 YYY= -0.0825 ZZZ= 0.0011 XYY= 0.0000 XXY= 4.8091 XXZ= 0.0041 XZZ= 0.0002 YZZ= -0.7230 YYZ= 0.0007 XYZ= -5.0243 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.3473 YYYY= -120.6296 ZZZZ= -94.9197 XXXY= 0.0058 XXXZ= 41.5756 YYYX= 0.0030 YYYZ= 0.0007 ZZZX= 1.2353 ZZZY= -0.0003 XXYY= -185.2605 XXZZ= -198.7112 YYZZ= -33.6419 XXYZ= 0.0033 YYXZ= -1.9411 ZZXY= -0.0001 N-N= 2.132950259219D+02 E-N=-9.647706502074D+02 KE= 2.312828522662D+02 1|1|UNPC-CH-LAPTOP-25|FOpt|RHF|3-21G|C6H10|JLM07|09-Dec-2009|0||# opt hf/3-21g geom=connectivity||anti 1 opt||0,1|C,-0.7114762331,0.43115909 56,-0.0379305984|C,0.7117334047,-0.1879847015,-0.0022494502|C,-1.44150 79537,0.0587866374,-1.3047929307|C,-1.8118490385,0.9121157522,-2.23582 45105|C,1.4136473531,0.1214638849,1.2970603157|C,2.4972345018,0.860305 4404,1.4070746623|H,-1.269878603,0.0739955517,0.8234167214|H,-0.629668 8909,1.5083916542,0.0464203879|H,1.2838376688,0.1944078063,-0.83933650 13|H,0.6277270814,-1.264730047,-0.1241546259|H,-1.6442825193,-0.991275 7872,-1.4322952421|H,-2.3182352238,0.5937811562,-3.1271035759|H,-1.626 3993622,1.9665769904,-2.1437861216|H,0.9595493397,-0.2945745664,2.1806 331063|H,2.9512317174,1.0621254149,2.3585481543|H,2.9775489777,1.29260 8088,0.5484951988||Version=IA32W-G09RevA.02|State=1-A|HF=-231.6926024| RMSD=2.353e-009|RMSF=1.046e-005|Dipole=-0.0295727,-0.0655683,0.0338997 |Quadrupole=-1.3631271,0.5363498,0.8267773,1.4092341,0.3352649,-0.4432 48|PG=C01 [X(C6H10)]||@ SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976 Job cpu time: 0 days 0 hours 1 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 09 21:05:24 2009.