Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/81123/Gau-24561.inp" -scrdir="/home/scan-user-1/run/81123/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 24562. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 21-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5467011.cx1b/rwf -------------------------------- # 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=3,69=1/1; 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; --------------------------------- 1,5-hexadiene optimisation gauche --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.66537 -1.56921 -0.41568 H 2.02204 -1.06481 0.45797 H 0.59537 -1.56919 -0.41568 C 2.17871 -0.84325 -1.67308 H 1.82046 0.16499 -1.67406 C 3.71871 -0.84083 -1.67168 H 4.07538 -0.33676 -2.54552 H 4.07378 -0.33498 -0.79822 C 4.23432 -2.29195 -1.66973 H 5.21829 -2.3214 -2.08904 H 3.57925 -2.90401 -2.25381 C 4.27656 -2.81977 -0.22362 H 5.21271 -3.30774 -0.04925 C 3.12736 -3.82226 -0.00929 H 3.53199 -4.77982 0.24419 H 2.55329 -3.90433 -0.90852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.54 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4713 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A4 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A5 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4713 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4713 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 109.4712 estimate D2E/DX2 ! ! A20 A(9,12,14) 109.4712 estimate D2E/DX2 ! ! A21 A(13,12,14) 109.4713 estimate D2E/DX2 ! ! A22 A(12,14,15) 109.4712 estimate D2E/DX2 ! ! A23 A(12,14,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.1111 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 59.8889 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 59.8889 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.8889 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 179.9786 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -60.0214 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 59.9786 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -60.0214 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 59.9786 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 179.9786 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 155.3812 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 35.3812 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -84.6188 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 35.3812 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -84.6188 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 155.3812 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -84.6188 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 155.3812 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 35.3812 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -133.4896 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 106.5103 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -13.4897 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -133.4897 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 106.5104 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -13.4897 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 118.8156 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -1.1844 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -1.1844 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -121.1844 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 1.665369 -1.569206 -0.415679 2 1 0 2.022041 -1.064808 0.457973 3 1 0 0.595369 -1.569193 -0.415679 4 6 0 2.178711 -0.843250 -1.673084 5 1 0 1.820460 0.164994 -1.674062 6 6 0 3.718708 -0.840830 -1.671677 7 1 0 4.075381 -0.336758 -2.545517 8 1 0 4.073783 -0.334976 -0.798216 9 6 0 4.234321 -2.291946 -1.669725 10 1 0 5.218295 -2.321396 -2.089043 11 1 0 3.579246 -2.904007 -2.253813 12 6 0 4.276564 -2.819767 -0.223620 13 1 0 5.212714 -3.307740 -0.049249 14 6 0 3.127358 -3.822258 -0.009290 15 1 0 3.531991 -4.779818 0.244187 16 1 0 2.553289 -3.904328 -0.908517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.469539 2.468154 1.070000 0.000000 6 C 2.514810 2.732078 3.444313 1.540000 2.148263 7 H 3.444314 3.710419 4.262111 2.148263 2.468979 8 H 2.733151 2.514022 3.710659 2.148263 2.468712 9 C 2.948644 3.305624 3.916245 2.514809 3.444314 10 H 3.998653 4.275785 4.973671 3.405438 4.230795 11 H 2.970414 3.627853 3.750198 2.558411 3.584439 12 C 2.901574 2.937230 3.892560 3.226229 4.128562 13 H 3.967421 3.932990 4.947393 4.232697 5.119305 14 C 2.716396 3.007256 3.413565 3.541558 4.514158 15 H 3.771966 4.015838 4.400828 4.582997 5.573166 16 H 2.546387 3.195684 3.086940 3.177274 4.205054 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.335254 2.630971 1.070000 0.000000 11 H 2.148263 2.630971 2.993869 1.070000 1.747303 12 C 2.514809 3.405439 2.558411 1.540000 2.148263 13 H 3.309074 4.043713 3.270388 2.148263 2.265759 14 C 3.464411 4.413605 3.698548 2.514809 3.309075 15 H 4.384179 5.274325 4.597473 3.216494 3.785686 16 H 3.365359 4.209999 3.881281 2.450527 3.316862 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.773323 1.070000 0.000000 14 C 2.466834 1.540000 2.148263 0.000000 15 H 3.124244 2.148263 2.253430 1.070000 0.000000 16 H 1.965464 2.148263 2.857761 1.070000 1.747303 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 0.878424 1.454617 0.144434 2 1 0 0.851137 1.470451 1.213969 3 1 0 1.343469 2.349225 -0.213767 4 6 0 1.684590 0.231430 -0.330446 5 1 0 2.683027 0.292980 0.049338 6 6 0 1.016839 -1.056013 0.187433 7 1 0 1.576758 -1.905905 -0.142829 8 1 0 0.991527 -1.039279 1.257003 9 6 0 -0.420345 -1.144329 -0.358737 10 1 0 -0.731629 -2.167832 -0.379796 11 1 0 -0.450670 -0.741848 -1.349691 12 6 0 -1.365866 -0.338839 0.551633 13 1 0 -2.239059 -0.920205 0.762458 14 6 0 -1.776064 0.964326 -0.159072 15 1 0 -2.837197 0.977159 -0.295933 16 1 0 -1.292833 1.018101 -1.112222 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9153110 3.1288077 2.1464497 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5782087657 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.23D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724043. 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. SCF Done: E(RHF) = -231.374067839 A.U. after 16 cycles NFock= 16 Conv=0.54D-08 -V/T= 2.0029 ********************************************************************** 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 -- -11.19715 -11.18919 -11.18658 -11.18392 -11.16498 Alpha occ. eigenvalues -- -11.15121 -1.09031 -1.01232 -0.95063 -0.85836 Alpha occ. eigenvalues -- -0.77220 -0.74079 -0.65059 -0.59938 -0.58392 Alpha occ. eigenvalues -- -0.56885 -0.52844 -0.51620 -0.49544 -0.45302 Alpha occ. eigenvalues -- -0.44661 -0.32916 -0.26216 Alpha virt. eigenvalues -- 0.04178 0.08286 0.27031 0.29794 0.30463 Alpha virt. eigenvalues -- 0.33134 0.34564 0.36185 0.36908 0.37857 Alpha virt. eigenvalues -- 0.39553 0.40920 0.42509 0.44531 0.46965 Alpha virt. eigenvalues -- 0.47881 0.54081 0.88855 0.94511 0.95127 Alpha virt. eigenvalues -- 0.96415 1.00660 1.01672 1.02766 1.04843 Alpha virt. eigenvalues -- 1.05798 1.06583 1.09806 1.11017 1.12391 Alpha virt. eigenvalues -- 1.17672 1.21213 1.23365 1.27784 1.33547 Alpha virt. eigenvalues -- 1.35467 1.38231 1.38416 1.40626 1.41703 Alpha virt. eigenvalues -- 1.42912 1.46009 1.47747 1.52903 1.56769 Alpha virt. eigenvalues -- 1.80621 1.95229 2.11405 2.26400 2.43440 Alpha virt. eigenvalues -- 2.55974 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.473137 0.361430 0.367523 0.406458 -0.049900 -0.113592 2 H 0.361430 0.484964 -0.041935 -0.058780 0.007220 -0.002167 3 H 0.367523 -0.041935 0.521104 -0.052758 -0.001582 0.004441 4 C 0.406458 -0.058780 -0.052758 5.559970 0.368096 0.250366 5 H -0.049900 0.007220 -0.001582 0.368096 0.475483 -0.059752 6 C -0.113592 -0.002167 0.004441 0.250366 -0.059752 5.568020 7 H 0.003744 -0.000081 -0.000053 -0.042504 -0.002779 0.386647 8 H -0.000004 0.002328 -0.000177 -0.048775 0.005344 0.377796 9 C -0.008671 0.000474 -0.000060 -0.087390 0.003148 0.205960 10 H 0.000216 -0.000002 0.000000 0.003523 -0.000044 -0.037093 11 H 0.004422 0.000125 -0.000063 -0.003535 0.000292 -0.047853 12 C -0.009716 -0.004681 0.000303 0.005194 -0.000134 -0.100897 13 H 0.000309 0.000058 -0.000001 -0.000069 0.000001 0.002643 14 C -0.018245 -0.002833 0.001134 -0.000085 0.000014 0.007470 15 H 0.001102 0.000052 -0.000011 0.000006 0.000000 -0.000095 16 H -0.000494 0.000010 -0.000073 -0.000557 0.000017 0.000345 7 8 9 10 11 12 1 C 0.003744 -0.000004 -0.008671 0.000216 0.004422 -0.009716 2 H -0.000081 0.002328 0.000474 -0.000002 0.000125 -0.004681 3 H -0.000053 -0.000177 -0.000060 0.000000 -0.000063 0.000303 4 C -0.042504 -0.048775 -0.087390 0.003523 -0.003535 0.005194 5 H -0.002779 0.005344 0.003148 -0.000044 0.000292 -0.000134 6 C 0.386647 0.377796 0.205960 -0.037093 -0.047853 -0.100897 7 H 0.509240 -0.023987 -0.041246 -0.003908 0.000899 0.004199 8 H -0.023987 0.511096 -0.042185 0.000816 0.003364 -0.007769 9 C -0.041246 -0.042185 5.536685 0.388045 0.399261 0.240223 10 H -0.003908 0.000816 0.388045 0.489341 -0.025550 -0.039696 11 H 0.000899 0.003364 0.399261 -0.025550 0.488694 -0.044945 12 C 0.004199 -0.007769 0.240223 -0.039696 -0.044945 5.498065 13 H -0.000075 0.000456 -0.056812 -0.001708 0.003345 0.377415 14 C -0.000143 0.000042 -0.098080 0.002872 -0.017754 0.450644 15 H 0.000001 0.000010 0.005483 -0.000213 0.000533 -0.046965 16 H -0.000008 0.000015 -0.003192 0.000038 0.002575 -0.055333 13 14 15 16 1 C 0.000309 -0.018245 0.001102 -0.000494 2 H 0.000058 -0.002833 0.000052 0.000010 3 H -0.000001 0.001134 -0.000011 -0.000073 4 C -0.000069 -0.000085 0.000006 -0.000557 5 H 0.000001 0.000014 0.000000 0.000017 6 C 0.002643 0.007470 -0.000095 0.000345 7 H -0.000075 -0.000143 0.000001 -0.000008 8 H 0.000456 0.000042 0.000010 0.000015 9 C -0.056812 -0.098080 0.005483 -0.003192 10 H -0.001708 0.002872 -0.000213 0.000038 11 H 0.003345 -0.017754 0.000533 0.002575 12 C 0.377415 0.450644 -0.046965 -0.055333 13 H 0.479369 -0.044388 -0.001539 0.004035 14 C -0.044388 5.395013 0.362387 0.376731 15 H -0.001539 0.362387 0.500335 -0.039190 16 H 0.004035 0.376731 -0.039190 0.490529 Mulliken charges: 1 1 C -0.417720 2 H 0.253819 3 H 0.202209 4 C -0.299160 5 H 0.254574 6 C -0.442242 7 H 0.210054 8 H 0.221629 9 C -0.441644 10 H 0.223362 11 H 0.236190 12 C -0.265909 13 H 0.236962 14 C -0.414779 15 H 0.218103 16 H 0.224553 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.038307 4 C -0.044586 6 C -0.010560 9 C 0.017908 12 C -0.028947 14 C 0.027878 Electronic spatial extent (au): = 633.1877 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1180 Y= -0.7457 Z= 0.2834 Tot= 0.8064 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0790 YY= -39.8010 ZZ= -40.6259 XY= 2.3685 XZ= 3.6085 YZ= 0.0904 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0896 YY= -0.6323 ZZ= -1.4573 XY= 2.3685 XZ= 3.6085 YZ= 0.0904 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.0927 YYY= -5.7615 ZZZ= 0.3538 XYY= 3.1858 XXY= -1.7006 XXZ= 2.7747 XZZ= -0.4652 YZZ= 0.3309 YYZ= -0.4978 XYZ= 2.9792 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -447.1325 YYYY= -310.0880 ZZZZ= -90.4004 XXXY= 6.1854 XXXZ= 15.5321 YYYX= 14.2986 YYYZ= 1.6918 ZZZX= 11.6156 ZZZY= 1.6588 XXYY= -131.8092 XXZZ= -101.7965 YYZZ= -67.6087 XXYZ= -2.7975 YYXZ= 1.6888 ZZXY= 1.0089 N-N= 2.225782087657D+02 E-N=-9.827550308955D+02 KE= 2.307133013419D+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 -0.014724673 0.116888999 -0.103698204 2 1 0.030821141 -0.044181475 0.019403023 3 1 -0.010434168 -0.006102819 0.003622922 4 6 0.024287070 -0.053309297 0.136048866 5 1 -0.039456640 -0.001549212 -0.043953003 6 6 -0.019467772 -0.001834593 -0.020159734 7 1 0.003398498 0.009269364 -0.007680023 8 1 0.008369063 0.007239763 0.006402585 9 6 -0.004212771 0.036472378 0.025373398 10 1 0.010235606 -0.002661557 -0.000570383 11 1 0.000417949 0.000558474 -0.007045512 12 6 -0.103173489 -0.148364291 -0.040368518 13 1 0.011994203 0.016970739 0.035357673 14 6 0.141517252 0.066888418 -0.056599764 15 1 -0.012850325 -0.005625945 0.038690416 16 1 -0.026720943 0.009341054 0.015176259 ------------------------------------------------------------------- Cartesian Forces: Max 0.148364291 RMS 0.050654910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.122416962 RMS 0.029498045 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.02957 0.02957 0.04356 0.04356 0.05087 Eigenvalues --- 0.05087 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.11123 0.11123 0.12376 0.12376 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.23462 0.23462 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 RFO step: Lambda=-1.75501306D-01 EMin= 2.36824019D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.546 Iteration 1 RMS(Cart)= 0.13343455 RMS(Int)= 0.00751842 Iteration 2 RMS(Cart)= 0.00918532 RMS(Int)= 0.00191805 Iteration 3 RMS(Cart)= 0.00007348 RMS(Int)= 0.00191732 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00191732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00529 0.00000 0.00527 0.00527 2.02728 R2 2.02201 0.01043 0.00000 0.01039 0.01039 2.03240 R3 2.91018 -0.09915 0.00000 -0.11743 -0.11743 2.79275 R4 2.02201 0.01179 0.00000 0.01174 0.01174 2.03375 R5 2.91018 0.00948 0.00000 0.01123 0.01123 2.92140 R6 2.02201 0.01177 0.00000 0.01172 0.01172 2.03373 R7 2.02201 0.01143 0.00000 0.01138 0.01138 2.03339 R8 2.91018 0.03067 0.00000 0.03632 0.03632 2.94650 R9 2.02201 0.00971 0.00000 0.00967 0.00967 2.03168 R10 2.02201 0.00327 0.00000 0.00326 0.00326 2.02526 R11 2.91018 0.01386 0.00000 0.01641 0.01641 2.92659 R12 2.02201 0.00852 0.00000 0.00848 0.00848 2.03049 R13 2.91018 -0.12242 0.00000 -0.14498 -0.14498 2.76519 R14 2.02201 0.00934 0.00000 0.00930 0.00930 2.03131 R15 2.02201 0.00087 0.00000 0.00086 0.00086 2.02287 A1 1.91063 0.00437 0.00000 0.02761 0.02198 1.93261 A2 1.91063 0.05501 0.00000 0.09972 0.09632 2.00696 A3 1.91063 0.01470 0.00000 0.03416 0.03060 1.94123 A4 1.91063 -0.00659 0.00000 0.00331 0.00116 1.91180 A5 1.91063 0.04302 0.00000 0.06298 0.06174 1.97237 A6 1.91063 0.00526 0.00000 0.02426 0.02289 1.93352 A7 1.91063 -0.01374 0.00000 -0.02066 -0.02037 1.89027 A8 1.91063 -0.01065 0.00000 -0.01057 -0.01114 1.89949 A9 1.91063 0.04261 0.00000 0.06095 0.06090 1.97154 A10 1.91063 0.00308 0.00000 -0.00283 -0.00314 1.90749 A11 1.91063 -0.01562 0.00000 -0.02444 -0.02420 1.88643 A12 1.91063 -0.00567 0.00000 -0.00245 -0.00282 1.90782 A13 1.91063 -0.01639 0.00000 -0.02533 -0.02495 1.88568 A14 1.91063 -0.00959 0.00000 -0.00844 -0.00895 1.90168 A15 1.91063 0.04910 0.00000 0.06970 0.06971 1.98034 A16 1.91063 0.00554 0.00000 0.00128 0.00084 1.91148 A17 1.91063 -0.01820 0.00000 -0.02825 -0.02788 1.88275 A18 1.91063 -0.01047 0.00000 -0.00896 -0.00953 1.90111 A19 1.91063 0.01067 0.00000 0.04172 0.03940 1.95003 A20 1.91063 0.07083 0.00000 0.10204 0.09935 2.00998 A21 1.91063 -0.01939 0.00000 -0.01322 -0.01821 1.89242 A22 1.91063 0.03706 0.00000 0.07198 0.06752 1.97815 A23 1.91063 0.03741 0.00000 0.07254 0.06808 1.97871 A24 1.91063 0.00755 0.00000 0.03568 0.02860 1.93923 D1 -1.04914 -0.06089 0.00000 -0.16206 -0.16417 -1.21331 D2 1.04526 -0.03214 0.00000 -0.09175 -0.09370 0.95155 D3 1.04526 -0.01285 0.00000 -0.04626 -0.04430 1.00095 D4 3.13965 0.01590 0.00000 0.02405 0.02616 -3.11737 D5 3.14122 -0.00084 0.00000 -0.00251 -0.00316 3.13806 D6 -1.04757 -0.01201 0.00000 -0.02510 -0.02556 -1.07313 D7 1.04682 0.00062 0.00000 0.00275 0.00232 1.04914 D8 -1.04757 0.02065 0.00000 0.05496 0.05534 -0.99223 D9 1.04682 0.00948 0.00000 0.03238 0.03295 1.07977 D10 3.14122 0.02211 0.00000 0.06023 0.06082 -3.08114 D11 2.71191 -0.00490 0.00000 -0.01042 -0.01048 2.70143 D12 0.61752 0.00422 0.00000 0.00869 0.00852 0.62604 D13 -1.47688 -0.00715 0.00000 -0.01784 -0.01822 -1.49509 D14 0.61752 -0.00459 0.00000 -0.00747 -0.00721 0.61031 D15 -1.47688 0.00452 0.00000 0.01164 0.01179 -1.46508 D16 2.71191 -0.00685 0.00000 -0.01489 -0.01494 2.69697 D17 -1.47688 0.00467 0.00000 0.01246 0.01268 -1.46419 D18 2.71191 0.01379 0.00000 0.03157 0.03169 2.74360 D19 0.61752 0.00242 0.00000 0.00504 0.00495 0.62247 D20 -2.32983 0.02285 0.00000 0.06337 0.06498 -2.26485 D21 1.85896 -0.00331 0.00000 -0.00847 -0.00966 1.84930 D22 -0.23544 0.02170 0.00000 0.05774 0.05892 -0.17652 D23 -2.32983 -0.00445 0.00000 -0.01410 -0.01572 -2.34555 D24 1.85896 0.01094 0.00000 0.03652 0.03792 1.89688 D25 -0.23544 -0.01522 0.00000 -0.03532 -0.03672 -0.27215 D26 2.07372 0.05403 0.00000 0.13211 0.13419 2.20791 D27 -0.02067 -0.00081 0.00000 -0.00008 -0.00306 -0.02373 D28 -0.02067 0.00947 0.00000 0.02663 0.02961 0.00894 D29 -2.11507 -0.04538 0.00000 -0.10556 -0.10763 -2.22270 Item Value Threshold Converged? Maximum Force 0.122417 0.000450 NO RMS Force 0.029498 0.000300 NO Maximum Displacement 0.403175 0.001800 NO RMS Displacement 0.135900 0.001200 NO Predicted change in Energy=-8.520637D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.533290 -1.413553 -0.491738 2 1 0 1.891486 -1.085280 0.464717 3 1 0 0.460282 -1.355842 -0.536704 4 6 0 2.154237 -0.744708 -1.654121 5 1 0 1.830440 0.280844 -1.694584 6 6 0 3.697654 -0.832820 -1.648581 7 1 0 4.068163 -0.328057 -2.523883 8 1 0 4.070629 -0.338528 -0.768586 9 6 0 4.223215 -2.300515 -1.677385 10 1 0 5.208228 -2.293079 -2.108164 11 1 0 3.570139 -2.892300 -2.287201 12 6 0 4.323113 -2.947423 -0.273833 13 1 0 5.285481 -3.396488 -0.110387 14 6 0 3.291892 -3.940639 0.028307 15 1 0 3.691586 -4.884947 0.350776 16 1 0 2.583764 -4.071952 -0.763644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072788 0.000000 3 H 1.075499 1.767595 0.000000 4 C 1.477858 2.162060 2.119337 0.000000 5 H 2.099076 2.555896 2.428325 1.076215 0.000000 6 C 2.521906 2.791417 3.462716 1.545940 2.174593 7 H 3.425419 3.773995 4.245236 2.143174 2.462904 8 H 2.769551 2.612918 3.758098 2.149816 2.501907 9 C 3.070531 3.391513 4.043912 2.588773 3.519812 10 H 4.109936 4.367983 5.088310 3.454051 4.266799 11 H 3.091786 3.695437 3.885378 2.649098 3.666959 12 C 3.191137 3.150531 4.186132 3.385435 4.318988 13 H 4.261032 4.146279 5.256285 4.384032 5.288644 14 C 3.122386 3.210088 3.875362 3.786660 4.788018 15 H 4.173566 4.206045 4.866573 4.850220 5.859417 16 H 2.871326 3.302776 3.455132 3.471022 4.514530 6 7 8 9 10 6 C 0.000000 7 H 1.076204 0.000000 8 H 1.076023 1.755330 0.000000 9 C 1.559222 2.152020 2.167623 0.000000 10 H 2.150675 2.309520 2.628473 1.075118 0.000000 11 H 2.159989 2.622858 3.013043 1.071724 1.753413 12 C 2.598591 3.462485 2.667370 1.548686 2.139244 13 H 3.385207 4.089266 3.355624 2.187475 2.283548 14 C 3.554593 4.490770 3.770500 2.542981 3.309276 15 H 4.518540 5.400993 4.697507 3.327966 3.881285 16 H 3.537773 4.395296 4.018612 2.580835 3.443826 11 12 13 14 15 11 H 0.000000 12 C 2.150269 0.000000 13 H 2.816935 1.074489 0.000000 14 C 2.556954 1.463278 2.071166 0.000000 15 H 3.308220 2.131423 2.229055 1.074923 0.000000 16 H 2.164657 2.128336 2.860467 1.070456 1.769227 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 1.197533 1.412471 0.102710 2 1 0 1.012769 1.528121 1.153119 3 1 0 1.785119 2.231230 -0.272891 4 6 0 1.779817 0.111964 -0.289322 5 1 0 2.792611 0.048392 0.069069 6 6 0 0.947653 -1.095098 0.201021 7 1 0 1.434726 -1.997001 -0.126921 8 1 0 0.914174 -1.080023 1.276417 9 6 0 -0.507093 -1.099142 -0.360111 10 1 0 -0.859537 -2.114841 -0.364305 11 1 0 -0.494667 -0.720272 -1.362556 12 6 0 -1.495660 -0.256463 0.483129 13 1 0 -2.384660 -0.809664 0.724321 14 6 0 -1.892388 1.019149 -0.114035 15 1 0 -2.957824 1.145188 -0.180511 16 1 0 -1.421883 1.211589 -1.056091 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0478650 2.7405971 1.9523834 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7820898047 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.27D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999384 0.001347 -0.000353 0.035063 Ang= 4.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723728. 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. SCF Done: E(RHF) = -231.458564639 A.U. after 15 cycles NFock= 15 Conv=0.53D-08 -V/T= 2.0033 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 -0.002447361 0.095531526 -0.087995824 2 1 0.025417130 -0.049211064 0.010842925 3 1 -0.005644633 0.001077168 0.004913830 4 6 0.016994924 -0.044391557 0.128713720 5 1 -0.031635791 -0.005141831 -0.049724651 6 6 -0.014235513 -0.004496995 -0.012850278 7 1 0.003195299 0.006459162 -0.003127806 8 1 0.006645091 0.004918723 0.004093580 9 6 -0.007614053 0.031189482 0.027758877 10 1 0.005535172 -0.002360352 -0.001314362 11 1 -0.001721963 -0.001145684 -0.005379374 12 6 -0.079403980 -0.124527471 -0.027854963 13 1 0.011221142 0.023335394 0.027307105 14 6 0.108512634 0.054807504 -0.062207302 15 1 -0.010097858 0.002999588 0.030657764 16 1 -0.024720239 0.010956405 0.016166761 ------------------------------------------------------------------- Cartesian Forces: Max 0.128713720 RMS 0.043192363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101785224 RMS 0.022762241 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.45D-02 DEPred=-8.52D-02 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 4.19D-01 DXNew= 5.0454D-01 1.2576D+00 Trust test= 9.92D-01 RLast= 4.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.588 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.24848748 RMS(Int)= 0.03178645 Iteration 2 RMS(Cart)= 0.04094446 RMS(Int)= 0.01080947 Iteration 3 RMS(Cart)= 0.00122809 RMS(Int)= 0.01075913 Iteration 4 RMS(Cart)= 0.00003113 RMS(Int)= 0.01075911 Iteration 5 RMS(Cart)= 0.00000105 RMS(Int)= 0.01075911 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.01075911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02728 0.00310 0.01054 0.00000 0.01054 2.03781 R2 2.03240 0.00548 0.02078 0.00000 0.02078 2.05318 R3 2.79275 -0.08555 -0.23486 0.00000 -0.23486 2.55788 R4 2.03375 0.00649 0.02349 0.00000 0.02349 2.05724 R5 2.92140 -0.00283 0.02245 0.00000 0.02245 2.94386 R6 2.03373 0.00667 0.02345 0.00000 0.02345 2.05718 R7 2.03339 0.00791 0.02276 0.00000 0.02276 2.05615 R8 2.94650 0.00495 0.07265 0.00000 0.07265 3.01915 R9 2.03168 0.00558 0.01934 0.00000 0.01934 2.05102 R10 2.02526 0.00474 0.00652 0.00000 0.00652 2.03178 R11 2.92659 -0.00054 0.03283 0.00000 0.03283 2.95942 R12 2.03049 0.00445 0.01696 0.00000 0.01696 2.04745 R13 2.76519 -0.10179 -0.28997 0.00000 -0.28997 2.47523 R14 2.03131 0.00281 0.01861 0.00000 0.01861 2.04992 R15 2.02287 0.00305 0.00172 0.00000 0.00172 2.02459 A1 1.93261 0.00086 0.04396 0.00000 0.01353 1.94614 A2 2.00696 0.04260 0.19264 0.00000 0.16864 2.17560 A3 1.94123 0.00875 0.06120 0.00000 0.03579 1.97703 A4 1.91180 0.00756 0.00233 0.00000 -0.00943 1.90237 A5 1.97237 0.01988 0.12347 0.00000 0.11571 2.08808 A6 1.93352 0.00293 0.04578 0.00000 0.03773 1.97125 A7 1.89027 -0.00338 -0.04073 0.00000 -0.03890 1.85137 A8 1.89949 -0.00088 -0.02229 0.00000 -0.02569 1.87379 A9 1.97154 0.00959 0.12181 0.00000 0.12139 2.09292 A10 1.90749 -0.00118 -0.00629 0.00000 -0.00821 1.89928 A11 1.88643 -0.00241 -0.04840 0.00000 -0.04682 1.83961 A12 1.90782 -0.00200 -0.00563 0.00000 -0.00796 1.89986 A13 1.88568 -0.00489 -0.04990 0.00000 -0.04750 1.83818 A14 1.90168 -0.00404 -0.01790 0.00000 -0.02107 1.88061 A15 1.98034 0.01772 0.13942 0.00000 0.13927 2.11961 A16 1.91148 0.00134 0.00169 0.00000 -0.00095 1.91053 A17 1.88275 -0.00726 -0.05576 0.00000 -0.05340 1.82935 A18 1.90111 -0.00315 -0.01906 0.00000 -0.02250 1.87861 A19 1.95003 0.00382 0.07880 0.00000 0.06464 2.01467 A20 2.00998 0.03920 0.19869 0.00000 0.18173 2.19171 A21 1.89242 -0.00443 -0.03642 0.00000 -0.06175 1.83068 A22 1.97815 0.02493 0.13504 0.00000 0.10409 2.08224 A23 1.97871 0.02884 0.13616 0.00000 0.10522 2.08394 A24 1.93923 0.00340 0.05719 0.00000 0.02026 1.95949 D1 -1.21331 -0.05968 -0.32834 0.00000 -0.33581 -1.54911 D2 0.95155 -0.03597 -0.18741 0.00000 -0.19534 0.75622 D3 1.00095 -0.01528 -0.08861 0.00000 -0.08068 0.92028 D4 -3.11737 0.00843 0.05233 0.00000 0.05979 -3.05758 D5 3.13806 -0.00988 -0.00632 0.00000 -0.00976 3.12830 D6 -1.07313 -0.01372 -0.05111 0.00000 -0.05330 -1.12643 D7 1.04914 -0.01055 0.00463 0.00000 0.00235 1.05149 D8 -0.99223 0.01684 0.11069 0.00000 0.11253 -0.87970 D9 1.07977 0.01300 0.06590 0.00000 0.06898 1.14875 D10 -3.08114 0.01617 0.12164 0.00000 0.12463 -2.95651 D11 2.70143 -0.00173 -0.02096 0.00000 -0.02129 2.68014 D12 0.62604 0.00174 0.01704 0.00000 0.01601 0.64205 D13 -1.49509 -0.00318 -0.03643 0.00000 -0.03849 -1.53358 D14 0.61031 -0.00182 -0.01442 0.00000 -0.01292 0.59739 D15 -1.46508 0.00165 0.02359 0.00000 0.02438 -1.44071 D16 2.69697 -0.00327 -0.02989 0.00000 -0.03012 2.66685 D17 -1.46419 0.00213 0.02537 0.00000 0.02664 -1.43756 D18 2.74360 0.00560 0.06338 0.00000 0.06393 2.80753 D19 0.62247 0.00068 0.00990 0.00000 0.00943 0.63190 D20 -2.26485 0.01822 0.12997 0.00000 0.13806 -2.12679 D21 1.84930 -0.01039 -0.01931 0.00000 -0.02515 1.82415 D22 -0.17652 0.01809 0.11784 0.00000 0.12353 -0.05299 D23 -2.34555 -0.01052 -0.03144 0.00000 -0.03968 -2.38523 D24 1.89688 0.01381 0.07585 0.00000 0.08296 1.97984 D25 -0.27215 -0.01481 -0.07343 0.00000 -0.08025 -0.35240 D26 2.20791 0.04252 0.26837 0.00000 0.27246 2.48037 D27 -0.02373 -0.00971 -0.00612 0.00000 -0.01960 -0.04333 D28 0.00894 0.01154 0.05923 0.00000 0.07271 0.08165 D29 -2.22270 -0.04069 -0.21526 0.00000 -0.21935 -2.44205 Item Value Threshold Converged? Maximum Force 0.101785 0.000450 NO RMS Force 0.022762 0.000300 NO Maximum Displacement 0.863144 0.001800 NO RMS Displacement 0.262433 0.001200 NO Predicted change in Energy=-1.001891D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.324713 -1.080625 -0.615598 2 1 0 1.580712 -1.077537 0.431933 3 1 0 0.264241 -0.899085 -0.766997 4 6 0 2.100834 -0.568199 -1.599070 5 1 0 1.856656 0.484468 -1.731035 6 6 0 3.634861 -0.839281 -1.590005 7 1 0 4.033709 -0.344102 -2.473633 8 1 0 4.044196 -0.358977 -0.703639 9 6 0 4.179321 -2.339573 -1.662245 10 1 0 5.165290 -2.265581 -2.109882 11 1 0 3.529575 -2.892954 -2.316151 12 6 0 4.390473 -3.195280 -0.367750 13 1 0 5.397138 -3.565047 -0.213490 14 6 0 3.609655 -4.164264 0.040977 15 1 0 4.050229 -5.045505 0.494886 16 1 0 2.721998 -4.393743 -0.513312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078363 0.000000 3 H 1.086498 1.789518 0.000000 4 C 1.353573 2.157528 2.043258 0.000000 5 H 1.994160 2.682244 2.319347 1.088644 0.000000 6 C 2.518829 2.892149 3.470158 1.557821 2.221309 7 H 3.366514 3.872652 4.174865 2.133327 2.444901 8 H 2.814980 2.806172 3.818872 2.149936 2.559741 9 C 3.290776 3.568064 4.266652 2.731641 3.657145 10 H 4.288011 4.552085 5.262217 3.540187 4.318953 11 H 3.322323 3.826980 4.127686 2.821345 3.814183 12 C 3.732570 3.608197 4.738955 3.695964 4.671115 13 H 4.787347 4.601020 5.810366 4.665463 5.588964 14 C 3.893698 3.714477 4.744050 4.230600 5.274821 15 H 4.937802 4.674104 5.754898 5.313291 6.351936 16 H 3.597169 3.632251 4.279902 4.024860 5.101824 6 7 8 9 10 6 C 0.000000 7 H 1.088613 0.000000 8 H 1.088067 1.770087 0.000000 9 C 1.597665 2.159041 2.204528 0.000000 10 H 2.155648 2.259396 2.620975 1.085353 0.000000 11 H 2.180813 2.602997 3.047305 1.075172 1.764004 12 C 2.759636 3.562476 2.877037 1.566057 2.121252 13 H 3.525651 4.164333 3.514197 2.254718 2.310556 14 C 3.703546 4.593116 3.901728 2.560269 3.263617 15 H 4.712921 5.560176 4.837359 3.462938 3.969403 16 H 3.824498 4.686473 4.250149 2.768293 3.612172 11 12 13 14 15 11 H 0.000000 12 C 2.151468 0.000000 13 H 2.891485 1.083466 0.000000 14 C 2.679308 1.309833 1.902343 0.000000 15 H 3.578615 2.069599 2.123138 1.084770 0.000000 16 H 2.480882 2.059444 2.816558 1.071369 1.790378 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 1.713212 1.297357 0.050989 2 1 0 1.333338 1.677613 0.985852 3 1 0 2.470182 1.954473 -0.368146 4 6 0 1.934534 -0.011332 -0.214546 5 1 0 2.947483 -0.268433 0.090377 6 6 0 0.881498 -1.074234 0.219231 7 1 0 1.270326 -2.035971 -0.110852 8 1 0 0.841177 -1.066390 1.306523 9 6 0 -0.608232 -0.999756 -0.353211 10 1 0 -0.979245 -2.019207 -0.320656 11 1 0 -0.550541 -0.671956 -1.375568 12 6 0 -1.714501 -0.148186 0.356389 13 1 0 -2.594908 -0.696820 0.669092 14 6 0 -2.168253 1.008705 -0.057585 15 1 0 -3.224177 1.233539 0.048246 16 1 0 -1.743185 1.457842 -0.932470 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6332068 2.1356962 1.6538863 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.0991604221 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999368 0.003348 -0.000754 0.035379 Ang= 4.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722768. 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. SCF Done: E(RHF) = -231.549069274 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0023 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 -0.022994834 0.042068939 -0.017316197 2 1 0.013932324 -0.049778052 -0.004446091 3 1 0.002132494 0.008981593 0.010417913 4 6 0.035320169 -0.010748148 0.066553555 5 1 -0.015296577 -0.012871422 -0.053797842 6 6 -0.002110204 0.001237374 0.002427709 7 1 0.002052552 0.000744989 0.005087452 8 1 0.005159050 0.000723100 -0.002536684 9 6 -0.009364197 0.016346950 0.022590014 10 1 -0.003312887 -0.001874001 -0.001946741 11 1 -0.002026399 -0.002329687 -0.004726603 12 6 0.022568042 -0.021238175 -0.035133465 13 1 0.012569412 0.038094019 0.012417186 14 6 -0.011891150 -0.030225010 -0.029911102 15 1 -0.007099028 0.011891008 0.014096176 16 1 -0.019638768 0.008976521 0.016224720 ------------------------------------------------------------------- Cartesian Forces: Max 0.066553555 RMS 0.021693571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051048002 RMS 0.014981577 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 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00237 0.00237 0.00241 Eigenvalues --- 0.01251 0.01622 0.01670 0.02020 0.03213 Eigenvalues --- 0.03365 0.05230 0.05249 0.10284 0.10492 Eigenvalues --- 0.13090 0.13457 0.13590 0.14004 0.15654 Eigenvalues --- 0.16000 0.16000 0.16031 0.22179 0.22436 Eigenvalues --- 0.22890 0.23139 0.27860 0.28519 0.28519 Eigenvalues --- 0.28560 0.36822 0.37048 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.39130 RFO step: Lambda=-1.02102626D-01 EMin= 2.29835263D-03 Quartic linear search produced a step of 0.22501. Iteration 1 RMS(Cart)= 0.21501240 RMS(Int)= 0.04700897 Iteration 2 RMS(Cart)= 0.05251668 RMS(Int)= 0.01006460 Iteration 3 RMS(Cart)= 0.00665391 RMS(Int)= 0.00773909 Iteration 4 RMS(Cart)= 0.00014070 RMS(Int)= 0.00773778 Iteration 5 RMS(Cart)= 0.00000186 RMS(Int)= 0.00773778 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00773778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03781 -0.00115 0.00237 -0.00440 -0.00203 2.03578 R2 2.05318 -0.00203 0.00468 -0.00838 -0.00370 2.04948 R3 2.55788 -0.00475 -0.05285 0.02511 -0.02773 2.53015 R4 2.05724 -0.00249 0.00528 -0.00977 -0.00449 2.05275 R5 2.94386 -0.01679 0.00505 -0.04743 -0.04237 2.90148 R6 2.05718 -0.00304 0.00528 -0.01078 -0.00550 2.05168 R7 2.05615 0.00019 0.00512 -0.00392 0.00120 2.05735 R8 3.01915 -0.02436 0.01635 -0.07687 -0.06052 2.95863 R9 2.05102 -0.00233 0.00435 -0.00853 -0.00418 2.04684 R10 2.03178 0.00530 0.00147 0.00982 0.01129 2.04306 R11 2.95942 -0.02301 0.00739 -0.06445 -0.05706 2.90236 R12 2.04745 0.00045 0.00382 -0.00272 0.00110 2.04855 R13 2.47523 0.03008 -0.06524 0.11852 0.05328 2.52850 R14 2.04992 -0.00664 0.00419 -0.01752 -0.01333 2.03658 R15 2.02459 0.00595 0.00039 0.01200 0.01239 2.03698 A1 1.94614 -0.00306 0.00304 0.02606 0.00797 1.95411 A2 2.17560 0.01810 0.03795 0.07228 0.09042 2.26602 A3 1.97703 0.00583 0.00805 0.04829 0.03616 2.01319 A4 1.90237 0.02451 -0.00212 0.13826 0.12971 2.03208 A5 2.08808 -0.00668 0.02604 -0.01964 -0.00065 2.08744 A6 1.97125 -0.00307 0.00849 0.01095 0.01006 1.98131 A7 1.85137 0.00977 -0.00875 0.04039 0.03213 1.88350 A8 1.87379 0.01184 -0.00578 0.04349 0.03671 1.91050 A9 2.09292 -0.02929 0.02731 -0.11217 -0.08451 2.00841 A10 1.89928 -0.00583 -0.00185 -0.01708 -0.01994 1.87933 A11 1.83961 0.00841 -0.01054 0.03578 0.02606 1.86567 A12 1.89986 0.00585 -0.00179 0.01374 0.01186 1.91172 A13 1.83818 0.00618 -0.01069 0.02868 0.01859 1.85677 A14 1.88061 0.00661 -0.00474 0.02246 0.01720 1.89781 A15 2.11961 -0.02296 0.03134 -0.09596 -0.06444 2.05517 A16 1.91053 -0.00408 -0.00021 -0.01136 -0.01238 1.89815 A17 1.82935 0.00776 -0.01202 0.03502 0.02353 1.85288 A18 1.87861 0.00700 -0.00506 0.02478 0.01910 1.89771 A19 2.01467 -0.00876 0.01454 -0.01807 -0.01357 2.00110 A20 2.19171 -0.01039 0.04089 -0.04048 -0.00758 2.18413 A21 1.83068 0.03024 -0.01389 0.16200 0.14036 1.97103 A22 2.08224 0.00666 0.02342 0.04584 0.04197 2.12421 A23 2.08394 0.01616 0.02368 0.08110 0.07752 2.16146 A24 1.95949 -0.00070 0.00456 0.03904 0.01565 1.97514 D1 -1.54911 -0.05105 -0.07556 -0.44697 -0.52857 -2.07769 D2 0.75622 -0.03580 -0.04395 -0.30065 -0.34421 0.41201 D3 0.92028 -0.01925 -0.01815 -0.20303 -0.22157 0.69871 D4 -3.05758 -0.00400 0.01345 -0.05670 -0.03721 -3.09479 D5 3.12830 -0.01553 -0.00220 -0.11671 -0.11882 3.00948 D6 -1.12643 -0.01182 -0.01199 -0.09588 -0.10663 -1.23306 D7 1.05149 -0.01566 0.00053 -0.12436 -0.12315 0.92834 D8 -0.87970 0.01214 0.02532 0.08934 0.11341 -0.76629 D9 1.14875 0.01585 0.01552 0.11017 0.12560 1.27435 D10 -2.95651 0.01201 0.02804 0.08169 0.10908 -2.84743 D11 2.68014 0.00170 -0.00479 0.01517 0.01020 2.69035 D12 0.64205 0.00022 0.00360 0.00347 0.00666 0.64871 D13 -1.53358 0.00250 -0.00866 0.02437 0.01513 -1.51845 D14 0.59739 0.00069 -0.00291 0.00445 0.00195 0.59934 D15 -1.44071 -0.00079 0.00549 -0.00725 -0.00159 -1.44230 D16 2.66685 0.00149 -0.00678 0.01365 0.00687 2.67372 D17 -1.43756 0.00027 0.00599 -0.00092 0.00548 -1.43208 D18 2.80753 -0.00120 0.01439 -0.01262 0.00194 2.80947 D19 0.63190 0.00108 0.00212 0.00828 0.01041 0.64231 D20 -2.12679 0.01394 0.03106 0.09991 0.13052 -1.99626 D21 1.82415 -0.01448 -0.00566 -0.11431 -0.11901 1.70514 D22 -0.05299 0.01408 0.02779 0.10647 0.13316 0.08018 D23 -2.38523 -0.01434 -0.00893 -0.10776 -0.11637 -2.50160 D24 1.97984 0.01637 0.01867 0.12177 0.13986 2.11970 D25 -0.35240 -0.01205 -0.01806 -0.09246 -0.10967 -0.46207 D26 2.48037 0.02333 0.06131 0.19384 0.26085 2.74121 D27 -0.04333 -0.01539 -0.00441 -0.11189 -0.11573 -0.15907 D28 0.08165 0.00966 0.01636 0.05376 0.06955 0.15120 D29 -2.44205 -0.02906 -0.04936 -0.25198 -0.30703 -2.74908 Item Value Threshold Converged? Maximum Force 0.051048 0.000450 NO RMS Force 0.014982 0.000300 NO Maximum Displacement 1.276300 0.001800 NO RMS Displacement 0.257068 0.001200 NO Predicted change in Energy=-9.516789D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.465905 -1.300667 -0.639491 2 1 0 1.763203 -1.752926 0.291973 3 1 0 0.394389 -1.140539 -0.688862 4 6 0 2.190667 -0.606157 -1.525506 5 1 0 1.880427 0.419047 -1.706301 6 6 0 3.712019 -0.805180 -1.583139 7 1 0 4.087579 -0.261576 -2.444647 8 1 0 4.168412 -0.372428 -0.694485 9 6 0 4.181313 -2.290329 -1.742254 10 1 0 5.153514 -2.254215 -2.218398 11 1 0 3.491999 -2.804006 -2.397886 12 6 0 4.361484 -3.124168 -0.465100 13 1 0 5.382992 -3.424549 -0.261513 14 6 0 3.458350 -3.977526 0.031332 15 1 0 3.742034 -4.784624 0.686758 16 1 0 2.449311 -4.065443 -0.337492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077287 0.000000 3 H 1.084540 1.791845 0.000000 4 C 1.338898 2.191127 2.052353 0.000000 5 H 2.065752 2.953694 2.382393 1.086268 0.000000 6 C 2.486163 2.865685 3.452372 1.535397 2.206498 7 H 3.348354 3.887922 4.182704 2.135844 2.424856 8 H 2.858005 2.943451 3.851400 2.157940 2.623944 9 C 3.093373 3.205330 4.095418 2.616503 3.554728 10 H 4.123185 4.248230 5.121428 3.460441 4.256955 11 H 3.075229 3.365835 3.909357 2.699083 3.669268 12 C 3.426360 3.033897 4.441025 3.489597 4.500067 13 H 4.471835 4.025363 5.503226 4.442066 5.397093 14 C 3.403735 2.808969 4.237339 3.923888 4.983881 15 H 4.367797 3.641816 5.135993 4.975987 6.022500 16 H 2.949961 2.492931 3.591828 3.666733 4.723126 6 7 8 9 10 6 C 0.000000 7 H 1.085701 0.000000 8 H 1.088704 1.755531 0.000000 9 C 1.565638 2.148949 2.185482 0.000000 10 H 2.140365 2.271126 2.614165 1.083139 0.000000 11 H 2.169683 2.611676 3.044943 1.081143 1.759294 12 C 2.655093 3.491140 2.768026 1.535861 2.111441 13 H 3.376379 4.055683 3.313323 2.218801 2.291668 14 C 3.568563 4.509400 3.745361 2.552433 3.302222 15 H 4.581409 5.512083 4.642963 3.509212 4.103069 16 H 3.711520 4.646872 4.089145 2.850301 3.759131 11 12 13 14 15 11 H 0.000000 12 C 2.143401 0.000000 13 H 2.919763 1.084045 0.000000 14 C 2.698033 1.338027 2.023805 0.000000 15 H 3.674288 2.113672 2.332759 1.077714 0.000000 16 H 2.631282 2.135108 3.003831 1.077925 1.799290 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 1.392123 1.351592 0.019359 2 1 0 0.620513 1.744847 0.660074 3 1 0 2.077861 2.124159 -0.310990 4 6 0 1.834029 0.095366 -0.119429 5 1 0 2.880130 -0.078009 0.116352 6 6 0 0.918003 -1.077086 0.259646 7 1 0 1.405906 -1.996001 -0.050664 8 1 0 0.803378 -1.112745 1.341712 9 6 0 -0.494198 -1.061105 -0.416117 10 1 0 -0.827473 -2.091075 -0.451903 11 1 0 -0.390996 -0.693781 -1.427697 12 6 0 -1.612590 -0.273914 0.282738 13 1 0 -2.429581 -0.882020 0.654069 14 6 0 -1.989892 0.970958 -0.030715 15 1 0 -2.971384 1.343612 0.212736 16 1 0 -1.453200 1.606150 -0.716583 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3590360 2.5446910 1.8470845 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2160505816 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.18D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999596 -0.006782 0.007215 -0.026659 Ang= -3.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723479. 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. SCF Done: E(RHF) = -231.626072339 A.U. after 14 cycles NFock= 14 Conv=0.86D-08 -V/T= 2.0025 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 -0.030858897 0.032003842 -0.007612527 2 1 0.012690999 -0.024098023 -0.022080878 3 1 0.002540032 0.006050763 0.009238402 4 6 0.030346586 -0.002836355 0.062385105 5 1 -0.013870445 -0.016449105 -0.035874497 6 6 -0.000632429 0.000543394 -0.003057194 7 1 0.000724778 0.001096347 0.001589097 8 1 0.000828940 0.000121587 -0.002422521 9 6 -0.002964584 0.010790761 0.012268244 10 1 -0.000631642 -0.002354295 -0.002256729 11 1 0.000132498 0.000942007 -0.001433886 12 6 -0.009012330 -0.046203643 -0.015886209 13 1 -0.000259689 0.020190249 0.011005079 14 6 0.008208635 0.002575876 -0.015377798 15 1 0.001913063 0.007930440 0.005388030 16 1 0.000844484 0.009696153 0.004128281 ------------------------------------------------------------------- Cartesian Forces: Max 0.062385105 RMS 0.016948861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034061749 RMS 0.008069739 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= -7.70D-02 DEPred=-9.52D-02 R= 8.09D-01 TightC=F SS= 1.41D+00 RLast= 9.43D-01 DXNew= 8.4853D-01 2.8280D+00 Trust test= 8.09D-01 RLast= 9.43D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00237 0.00237 0.00237 0.00306 Eigenvalues --- 0.00501 0.00688 0.00951 0.03015 0.03527 Eigenvalues --- 0.03743 0.05276 0.05299 0.09565 0.09948 Eigenvalues --- 0.13011 0.13061 0.13261 0.14387 0.15895 Eigenvalues --- 0.15997 0.16004 0.16739 0.20450 0.22057 Eigenvalues --- 0.22430 0.23540 0.26234 0.28109 0.28519 Eigenvalues --- 0.28564 0.36902 0.37034 0.37181 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37244 0.43298 RFO step: Lambda=-4.44512557D-02 EMin= 2.33363685D-03 Quartic linear search produced a step of 0.72360. Iteration 1 RMS(Cart)= 0.09753083 RMS(Int)= 0.07569315 Iteration 2 RMS(Cart)= 0.04759005 RMS(Int)= 0.03218242 Iteration 3 RMS(Cart)= 0.03492898 RMS(Int)= 0.00896585 Iteration 4 RMS(Cart)= 0.00263218 RMS(Int)= 0.00853477 Iteration 5 RMS(Cart)= 0.00000739 RMS(Int)= 0.00853477 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.00853477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03578 -0.00547 -0.00147 -0.01721 -0.01868 2.01710 R2 2.04948 -0.00204 -0.00268 -0.00330 -0.00597 2.04351 R3 2.53015 -0.01232 -0.02007 -0.01841 -0.03848 2.49167 R4 2.05275 -0.00559 -0.00325 -0.01511 -0.01836 2.03439 R5 2.90148 -0.00130 -0.03066 0.03358 0.00292 2.90440 R6 2.05168 -0.00046 -0.00398 0.00355 -0.00044 2.05124 R7 2.05735 -0.00158 0.00087 -0.00648 -0.00561 2.05174 R8 2.95863 -0.00369 -0.04379 0.04093 -0.00286 2.95577 R9 2.04684 0.00035 -0.00303 0.00514 0.00211 2.04895 R10 2.04306 0.00034 0.00817 -0.00910 -0.00093 2.04213 R11 2.90236 -0.00558 -0.04129 0.02681 -0.01448 2.88788 R12 2.04855 -0.00377 0.00079 -0.01338 -0.01259 2.03596 R13 2.52850 -0.02246 0.03855 -0.12760 -0.08905 2.43945 R14 2.03658 -0.00216 -0.00965 0.00496 -0.00469 2.03190 R15 2.03698 -0.00299 0.00896 -0.02162 -0.01265 2.02433 A1 1.95411 0.00442 0.00577 0.06075 0.04952 2.00364 A2 2.26602 -0.01037 0.06543 -0.13342 -0.08484 2.18117 A3 2.01319 0.00983 0.02616 0.06854 0.07784 2.09102 A4 2.03208 0.00146 0.09386 -0.02555 0.04267 2.07475 A5 2.08744 0.01487 -0.00047 0.12189 0.09523 2.18267 A6 1.98131 -0.00476 0.00728 0.02959 0.00899 1.99029 A7 1.88350 -0.00057 0.02325 -0.02991 -0.00650 1.87700 A8 1.91050 -0.00033 0.02656 -0.03373 -0.00764 1.90286 A9 2.00841 0.00262 -0.06115 0.09516 0.03423 2.04263 A10 1.87933 -0.00083 -0.01443 0.00491 -0.01015 1.86918 A11 1.86567 -0.00060 0.01886 -0.02839 -0.00913 1.85655 A12 1.91172 -0.00051 0.00858 -0.01262 -0.00395 1.90777 A13 1.85677 0.00100 0.01345 -0.01336 0.00027 1.85704 A14 1.89781 0.00157 0.01245 -0.00610 0.00634 1.90415 A15 2.05517 -0.00403 -0.04663 0.03803 -0.00845 2.04672 A16 1.89815 -0.00169 -0.00896 -0.00206 -0.01130 1.88684 A17 1.85288 0.00118 0.01703 -0.01349 0.00365 1.85653 A18 1.89771 0.00193 0.01382 -0.00549 0.00827 1.90597 A19 2.00110 -0.00143 -0.00982 0.04110 0.01504 2.01614 A20 2.18413 0.00140 -0.00549 0.03880 0.01865 2.20278 A21 1.97103 0.00640 0.10156 -0.02828 0.05948 2.03051 A22 2.12421 -0.00144 0.03037 -0.02389 -0.01218 2.11204 A23 2.16146 -0.00247 0.05609 -0.06321 -0.02577 2.13569 A24 1.97514 0.00641 0.01132 0.06549 0.05812 2.03326 D1 -2.07769 -0.03406 -0.38248 -0.35563 -0.74424 -2.82192 D2 0.41201 -0.01774 -0.24907 -0.14815 -0.39291 0.01909 D3 0.69871 -0.01876 -0.16033 -0.35138 -0.51602 0.18269 D4 -3.09479 -0.00244 -0.02692 -0.14390 -0.16470 3.02370 D5 3.00948 -0.00757 -0.08598 -0.06841 -0.15331 2.85617 D6 -1.23306 -0.00906 -0.07716 -0.09760 -0.17294 -1.40601 D7 0.92834 -0.00806 -0.08911 -0.07102 -0.15875 0.76959 D8 -0.76629 0.01022 0.08206 0.11274 0.19303 -0.57326 D9 1.27435 0.00873 0.09088 0.08355 0.17340 1.44775 D10 -2.84743 0.00973 0.07893 0.11012 0.18759 -2.65984 D11 2.69035 -0.00015 0.00738 -0.00731 -0.00005 2.69030 D12 0.64871 0.00051 0.00482 0.00524 0.00985 0.65856 D13 -1.51845 -0.00038 0.01095 -0.01114 -0.00041 -1.51886 D14 0.59934 -0.00063 0.00141 -0.00804 -0.00649 0.59285 D15 -1.44230 0.00003 -0.00115 0.00452 0.00342 -1.43888 D16 2.67372 -0.00086 0.00497 -0.01187 -0.00684 2.66688 D17 -1.43208 0.00094 0.00397 0.00819 0.01231 -1.41977 D18 2.80947 0.00160 0.00140 0.02074 0.02221 2.83168 D19 0.64231 0.00071 0.00753 0.00435 0.01196 0.65426 D20 -1.99626 0.00984 0.09445 0.10201 0.19428 -1.80198 D21 1.70514 -0.00494 -0.08612 0.00631 -0.07752 1.62762 D22 0.08018 0.00952 0.09636 0.09816 0.19215 0.27232 D23 -2.50160 -0.00526 -0.08421 0.00246 -0.07966 -2.58126 D24 2.11970 0.00913 0.10120 0.08593 0.18499 2.30470 D25 -0.46207 -0.00566 -0.07936 -0.00977 -0.08681 -0.54889 D26 2.74121 0.01322 0.18875 0.01301 0.20739 2.94860 D27 -0.15907 -0.00096 -0.08375 0.11908 0.03985 -0.11922 D28 0.15120 0.00077 0.05033 -0.09992 -0.05410 0.09710 D29 -2.74908 -0.01341 -0.22217 0.00615 -0.22164 -2.97072 Item Value Threshold Converged? Maximum Force 0.034062 0.000450 NO RMS Force 0.008070 0.000300 NO Maximum Displacement 0.731806 0.001800 NO RMS Displacement 0.158260 0.001200 NO Predicted change in Energy=-5.784417D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.382391 -1.282203 -0.682676 2 1 0 1.653711 -2.131147 -0.095282 3 1 0 0.359879 -0.952864 -0.558639 4 6 0 2.220477 -0.561477 -1.401493 5 1 0 1.923400 0.425700 -1.711648 6 6 0 3.727170 -0.833178 -1.536588 7 1 0 4.084514 -0.275042 -2.396259 8 1 0 4.237866 -0.437123 -0.664148 9 6 0 4.164415 -2.317917 -1.762095 10 1 0 5.117105 -2.281437 -2.278493 11 1 0 3.448975 -2.802557 -2.411000 12 6 0 4.380845 -3.180525 -0.519331 13 1 0 5.408960 -3.351797 -0.246561 14 6 0 3.504820 -3.946787 0.039109 15 1 0 3.789271 -4.649579 0.801537 16 1 0 2.479800 -3.967352 -0.271444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067404 0.000000 3 H 1.081379 1.810264 0.000000 4 C 1.318534 2.119263 2.079763 0.000000 5 H 2.066012 3.036913 2.382113 1.076555 0.000000 6 C 2.535503 2.839246 3.508470 1.536943 2.206583 7 H 3.354432 3.827326 4.208230 2.132191 2.372793 8 H 2.977960 3.141845 3.913555 2.151511 2.682997 9 C 3.158719 3.019401 4.217365 2.644618 3.542898 10 H 4.182486 4.096840 5.230125 3.481069 4.224885 11 H 3.093436 3.006046 4.049089 2.747863 3.638422 12 C 3.552609 2.952672 4.596976 3.507821 4.523883 13 H 4.548260 3.951552 5.598705 4.391603 5.344632 14 C 3.482195 2.596384 4.383096 3.896818 4.968368 15 H 4.397179 3.421608 5.222693 4.901738 5.962888 16 H 2.929751 2.021164 3.696443 3.597811 4.656466 6 7 8 9 10 6 C 0.000000 7 H 1.085470 0.000000 8 H 1.085736 1.746424 0.000000 9 C 1.564124 2.140533 2.179052 0.000000 10 H 2.140046 2.259587 2.603971 1.084258 0.000000 11 H 2.172658 2.606234 3.044523 1.080651 1.752649 12 C 2.640481 3.471671 2.750940 1.528201 2.108338 13 H 3.291812 3.980173 3.168780 2.216900 2.315081 14 C 3.496687 4.443959 3.653720 2.516470 3.277824 15 H 4.476115 5.426752 4.482662 3.485627 4.105828 16 H 3.602717 4.552263 3.963273 2.789374 3.718324 11 12 13 14 15 11 H 0.000000 12 C 2.142347 0.000000 13 H 2.971195 1.077385 0.000000 14 C 2.704702 1.290904 2.015284 0.000000 15 H 3.721247 2.062225 2.325111 1.075233 0.000000 16 H 2.621783 2.072321 2.993243 1.071228 1.825222 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 1.530056 1.314085 -0.040334 2 1 0 0.558188 1.720823 0.131100 3 1 0 2.319036 2.047828 -0.132593 4 6 0 1.829856 0.030678 -0.001364 5 1 0 2.860728 -0.259245 0.109170 6 6 0 0.828065 -1.101961 0.273838 7 1 0 1.290572 -2.031786 -0.042008 8 1 0 0.662219 -1.175465 1.344311 9 6 0 -0.551534 -1.024530 -0.459099 10 1 0 -0.913863 -2.043402 -0.538059 11 1 0 -0.399870 -0.643548 -1.458928 12 6 0 -1.661640 -0.224064 0.220840 13 1 0 -2.421218 -0.808993 0.712427 14 6 0 -1.939230 1.020045 0.016957 15 1 0 -2.842277 1.456794 0.404106 16 1 0 -1.326946 1.651473 -0.594548 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4128899 2.5178482 1.8354875 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1135943713 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999729 -0.002876 0.002726 0.022938 Ang= -2.67 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723536. 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. SCF Done: E(RHF) = -231.671377581 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0016 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 -0.012011518 0.011707769 0.001810337 2 1 0.002200116 -0.003838462 -0.007840876 3 1 0.003749029 -0.001532740 -0.000790408 4 6 0.017799646 -0.000470707 0.023901160 5 1 -0.004165728 -0.005398655 -0.011969044 6 6 -0.004057657 -0.003103520 -0.005028487 7 1 -0.000257774 0.001429611 0.001282579 8 1 -0.000302859 0.000779993 -0.000257720 9 6 -0.001120466 0.004879131 0.007627514 10 1 -0.001166310 -0.001381486 -0.002295364 11 1 -0.001219637 0.000506391 -0.001534642 12 6 0.027973778 0.007554489 -0.028005444 13 1 0.001086184 0.011887188 0.004531400 14 6 -0.024571290 -0.023748538 0.015224476 15 1 -0.002551327 0.002257100 0.001812011 16 1 -0.001384187 -0.001527564 0.001532508 ------------------------------------------------------------------- Cartesian Forces: Max 0.028005444 RMS 0.010021329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041041734 RMS 0.006054687 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.53D-02 DEPred=-5.78D-02 R= 7.83D-01 TightC=F SS= 1.41D+00 RLast= 1.21D+00 DXNew= 1.4270D+00 3.6209D+00 Trust test= 7.83D-01 RLast= 1.21D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00237 0.00237 0.00242 0.00273 Eigenvalues --- 0.00298 0.00355 0.00504 0.02954 0.03502 Eigenvalues --- 0.03729 0.05234 0.05278 0.09892 0.09907 Eigenvalues --- 0.12697 0.13225 0.13248 0.15619 0.15953 Eigenvalues --- 0.16001 0.16052 0.16774 0.20419 0.22006 Eigenvalues --- 0.22188 0.23542 0.26203 0.28350 0.28519 Eigenvalues --- 0.28898 0.36909 0.37037 0.37183 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37238 Eigenvalues --- 0.37254 0.48273 RFO step: Lambda=-2.01703447D-02 EMin= 2.31405482D-03 Quartic linear search produced a step of 0.28937. Iteration 1 RMS(Cart)= 0.12135801 RMS(Int)= 0.02693391 Iteration 2 RMS(Cart)= 0.03083472 RMS(Int)= 0.00504804 Iteration 3 RMS(Cart)= 0.00093634 RMS(Int)= 0.00495428 Iteration 4 RMS(Cart)= 0.00000207 RMS(Int)= 0.00495427 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00495427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01710 -0.00070 -0.00540 -0.00371 -0.00911 2.00799 R2 2.04351 -0.00410 -0.00173 -0.01381 -0.01554 2.02797 R3 2.49167 -0.00333 -0.01114 -0.01184 -0.02298 2.46869 R4 2.03439 -0.00035 -0.00531 -0.00323 -0.00854 2.02585 R5 2.90440 -0.00689 0.00085 -0.02738 -0.02653 2.87787 R6 2.05124 -0.00037 -0.00013 -0.00205 -0.00217 2.04907 R7 2.05174 -0.00007 -0.00162 -0.00145 -0.00307 2.04867 R8 2.95577 -0.00107 -0.00083 -0.00735 -0.00818 2.94759 R9 2.04895 0.00002 0.00061 -0.00056 0.00006 2.04901 R10 2.04213 0.00150 -0.00027 0.00423 0.00396 2.04610 R11 2.88788 -0.00189 -0.00419 -0.00836 -0.01255 2.87533 R12 2.03596 0.00029 -0.00364 -0.00093 -0.00457 2.03139 R13 2.43945 0.04104 -0.02577 0.15430 0.12853 2.56798 R14 2.03190 -0.00087 -0.00136 -0.00374 -0.00510 2.02680 R15 2.02433 0.00091 -0.00366 0.00181 -0.00185 2.02248 A1 2.00364 0.00280 0.01433 0.02783 0.03243 2.03607 A2 2.18117 -0.00503 -0.02455 -0.03606 -0.07029 2.11089 A3 2.09102 0.00293 0.02252 0.02750 0.04035 2.13137 A4 2.07475 -0.00477 0.01235 -0.01036 -0.01621 2.05854 A5 2.18267 0.01061 0.02756 0.06017 0.06953 2.25219 A6 1.99029 -0.00383 0.00260 -0.00224 -0.01784 1.97245 A7 1.87700 -0.00274 -0.00188 -0.02132 -0.02326 1.85374 A8 1.90286 -0.00239 -0.00221 -0.00799 -0.01089 1.89197 A9 2.04263 0.00650 0.00990 0.03494 0.04463 2.08726 A10 1.86918 0.00011 -0.00294 -0.01380 -0.01699 1.85219 A11 1.85655 -0.00104 -0.00264 -0.00263 -0.00500 1.85155 A12 1.90777 -0.00088 -0.00114 0.00634 0.00490 1.91267 A13 1.85704 -0.00175 0.00008 -0.02579 -0.02582 1.83123 A14 1.90415 0.00158 0.00183 0.02472 0.02625 1.93040 A15 2.04672 -0.00055 -0.00245 -0.00323 -0.00613 2.04059 A16 1.88684 -0.00092 -0.00327 -0.01679 -0.01975 1.86709 A17 1.85653 0.00051 0.00106 -0.00782 -0.00705 1.84948 A18 1.90597 0.00093 0.00239 0.02448 0.02649 1.93246 A19 2.01614 -0.00481 0.00435 -0.01366 -0.02013 1.99601 A20 2.20278 0.00346 0.00540 0.01972 0.01443 2.21720 A21 2.03051 0.00282 0.01721 0.03174 0.03840 2.06891 A22 2.11204 0.00101 -0.00352 0.00498 0.00036 2.11240 A23 2.13569 0.00202 -0.00746 0.00900 0.00045 2.13614 A24 2.03326 -0.00284 0.01682 -0.01522 0.00051 2.03377 D1 -2.82192 -0.01028 -0.21536 -0.13957 -0.35481 3.10645 D2 0.01909 -0.00281 -0.11370 0.05603 -0.05693 -0.03783 D3 0.18269 -0.00350 -0.14932 0.04152 -0.10854 0.07414 D4 3.02370 0.00398 -0.04766 0.23713 0.18934 -3.07014 D5 2.85617 -0.00158 -0.04436 -0.03896 -0.08339 2.77278 D6 -1.40601 -0.00415 -0.05005 -0.07077 -0.12044 -1.52645 D7 0.76959 -0.00238 -0.04594 -0.04202 -0.08767 0.68191 D8 -0.57326 0.00529 0.05586 0.14647 0.20187 -0.37139 D9 1.44775 0.00271 0.05018 0.11466 0.16481 1.61256 D10 -2.65984 0.00449 0.05428 0.14341 0.19758 -2.46226 D11 2.69030 -0.00068 -0.00002 -0.02278 -0.02306 2.66724 D12 0.65856 0.00053 0.00285 -0.00175 0.00112 0.65968 D13 -1.51886 -0.00169 -0.00012 -0.05418 -0.05440 -1.57326 D14 0.59285 -0.00050 -0.00188 -0.01551 -0.01759 0.57526 D15 -1.43888 0.00072 0.00099 0.00552 0.00659 -1.43229 D16 2.66688 -0.00150 -0.00198 -0.04691 -0.04893 2.61795 D17 -1.41977 0.00035 0.00356 -0.00112 0.00246 -1.41731 D18 2.83168 0.00156 0.00643 0.01991 0.02664 2.85833 D19 0.65426 -0.00066 0.00346 -0.03252 -0.02888 0.62539 D20 -1.80198 0.00804 0.05622 0.27385 0.32846 -1.47352 D21 1.62762 0.00162 -0.02243 0.11166 0.09096 1.71858 D22 0.27232 0.00583 0.05560 0.23286 0.28685 0.55917 D23 -2.58126 -0.00059 -0.02305 0.07067 0.04934 -2.53192 D24 2.30470 0.00549 0.05353 0.22127 0.27303 2.57773 D25 -0.54889 -0.00092 -0.02512 0.05908 0.03552 -0.51336 D26 2.94860 0.00560 0.06001 0.16037 0.22303 -3.11155 D27 -0.11922 0.00243 0.01153 0.18169 0.19583 0.07662 D28 0.09710 0.00023 -0.01566 0.00358 -0.01468 0.08241 D29 -2.97072 -0.00294 -0.06414 0.02491 -0.04188 -3.01260 Item Value Threshold Converged? Maximum Force 0.041042 0.000450 NO RMS Force 0.006055 0.000300 NO Maximum Displacement 0.622035 0.001800 NO RMS Displacement 0.138468 0.001200 NO Predicted change in Energy=-1.802004D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.325542 -1.142166 -0.657459 2 1 0 1.524175 -2.088473 -0.216854 3 1 0 0.306528 -0.806190 -0.637662 4 6 0 2.260505 -0.487529 -1.293000 5 1 0 1.998918 0.447591 -1.747291 6 6 0 3.723594 -0.858842 -1.494830 7 1 0 4.063248 -0.294061 -2.355879 8 1 0 4.290706 -0.487820 -0.648651 9 6 0 4.110039 -2.344285 -1.772468 10 1 0 5.032247 -2.291415 -2.340287 11 1 0 3.373163 -2.817002 -2.409565 12 6 0 4.413123 -3.214965 -0.562014 13 1 0 5.424064 -3.140581 -0.204222 14 6 0 3.570195 -4.087358 0.050409 15 1 0 3.877675 -4.635670 0.919397 16 1 0 2.589876 -4.296519 -0.324636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.062584 0.000000 3 H 1.073154 1.817688 0.000000 4 C 1.306376 2.064775 2.085435 0.000000 5 H 2.041689 2.999873 2.380636 1.072034 0.000000 6 C 2.555800 2.825360 3.523329 1.522904 2.178304 7 H 3.331508 3.773889 4.162630 2.101672 2.276375 8 H 3.036519 3.225250 3.996893 2.130000 2.708190 9 C 3.231371 3.028543 4.256784 2.664246 3.500291 10 H 4.229935 4.105694 5.238057 3.468915 4.129756 11 H 3.172964 2.959306 4.072745 2.812680 3.603432 12 C 3.720048 3.119958 4.761516 3.550635 4.543961 13 H 4.582245 4.039335 5.641491 4.269921 5.194964 14 C 3.770106 2.872833 4.678784 4.059409 5.125075 15 H 4.604826 3.649416 5.462822 4.971620 6.039907 16 H 3.414565 2.454140 4.182590 3.943934 4.987961 6 7 8 9 10 6 C 0.000000 7 H 1.084319 0.000000 8 H 1.084109 1.733179 0.000000 9 C 1.559796 2.132129 2.177628 0.000000 10 H 2.116516 2.220051 2.581563 1.084288 0.000000 11 H 2.189506 2.616167 3.060685 1.082748 1.741724 12 C 2.626197 3.445583 2.731265 1.521559 2.097264 13 H 3.124676 3.818916 2.918759 2.195482 2.331818 14 C 3.582543 4.519118 3.736910 2.579266 3.328428 15 H 4.485160 5.441639 4.453540 3.542679 4.177811 16 H 3.804247 4.724028 4.183777 2.866763 3.748128 11 12 13 14 15 11 H 0.000000 12 C 2.157160 0.000000 13 H 3.028933 1.074965 0.000000 14 C 2.775625 1.358918 2.097154 0.000000 15 H 3.826757 2.121246 2.426753 1.072534 0.000000 16 H 2.673843 2.133152 3.063219 1.070248 1.822379 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 1.679779 1.306619 -0.023282 2 1 0 0.705741 1.731229 -0.016867 3 1 0 2.495897 1.976724 -0.214512 4 6 0 1.850385 0.015392 0.077938 5 1 0 2.852014 -0.364064 0.033111 6 6 0 0.806826 -1.078713 0.260030 7 1 0 1.272173 -1.999476 -0.073730 8 1 0 0.622020 -1.202207 1.321108 9 6 0 -0.552025 -0.981169 -0.499558 10 1 0 -0.880200 -2.007833 -0.617648 11 1 0 -0.404500 -0.580013 -1.494371 12 6 0 -1.687269 -0.257814 0.209751 13 1 0 -2.246140 -0.871744 0.892613 14 6 0 -2.079856 1.029842 0.024065 15 1 0 -2.880429 1.452224 0.599396 16 1 0 -1.643616 1.660221 -0.722760 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4505547 2.3272393 1.7499440 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5346354060 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.005570 -0.001094 0.002374 Ang= -0.71 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723249. 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. SCF Done: E(RHF) = -231.677492771 A.U. after 13 cycles NFock= 13 Conv=0.70D-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 -0.005548790 -0.011550150 -0.003565565 2 1 -0.000182564 -0.005944715 0.006582782 3 1 0.001107675 0.003063096 0.003234292 4 6 0.007740687 0.005216119 -0.007492724 5 1 -0.000393042 0.004102413 -0.001231537 6 6 -0.000487877 0.001557259 0.002243330 7 1 0.000527873 0.000849862 0.000212407 8 1 0.002324283 -0.000649319 0.001431001 9 6 0.000744046 -0.006089997 -0.000437382 10 1 0.000088645 -0.002114111 -0.002960532 11 1 -0.003004756 0.001838630 0.001371138 12 6 -0.033098022 -0.026513332 0.021156263 13 1 -0.001316403 0.003770475 0.005672453 14 6 0.033627371 0.030366304 -0.025363555 15 1 0.001413544 -0.001212205 -0.000924796 16 1 -0.003542670 0.003309672 0.000072426 ------------------------------------------------------------------- Cartesian Forces: Max 0.033627371 RMS 0.010741891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052193829 RMS 0.007617188 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.12D-03 DEPred=-1.80D-02 R= 3.39D-01 Trust test= 3.39D-01 RLast= 8.52D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00237 0.00237 0.00238 0.00240 Eigenvalues --- 0.00257 0.00373 0.00454 0.03186 0.03365 Eigenvalues --- 0.03720 0.05165 0.05337 0.09860 0.10359 Eigenvalues --- 0.12463 0.13285 0.13512 0.15973 0.15995 Eigenvalues --- 0.16012 0.16037 0.16767 0.20469 0.21977 Eigenvalues --- 0.22083 0.24386 0.26556 0.28414 0.28524 Eigenvalues --- 0.32928 0.37005 0.37127 0.37172 0.37216 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.38450 0.59311 RFO step: Lambda=-7.47713966D-03 EMin= 2.21547136D-03 Quartic linear search produced a step of -0.32886. Iteration 1 RMS(Cart)= 0.11169791 RMS(Int)= 0.00935463 Iteration 2 RMS(Cart)= 0.00968354 RMS(Int)= 0.00241561 Iteration 3 RMS(Cart)= 0.00009996 RMS(Int)= 0.00241271 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00241271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00799 0.00799 0.00300 0.00967 0.01267 2.02066 R2 2.02797 -0.00003 0.00511 -0.00696 -0.00185 2.02612 R3 2.46869 0.01358 0.00756 0.01911 0.02667 2.49536 R4 2.02585 0.00420 0.00281 0.00376 0.00657 2.03242 R5 2.87787 -0.00419 0.00872 -0.02489 -0.01616 2.86171 R6 2.04907 0.00044 0.00072 -0.00081 -0.00010 2.04897 R7 2.04867 0.00211 0.00101 0.00246 0.00347 2.05214 R8 2.94759 -0.00420 0.00269 -0.01758 -0.01489 2.93270 R9 2.04901 0.00152 -0.00002 0.00181 0.00179 2.05080 R10 2.04610 0.00044 -0.00130 0.00364 0.00233 2.04843 R11 2.87533 -0.00566 0.00413 -0.02155 -0.01743 2.85790 R12 2.03139 0.00091 0.00150 0.00057 0.00208 2.03347 R13 2.56798 -0.05219 -0.04227 -0.03118 -0.07345 2.49454 R14 2.02680 0.00028 0.00168 -0.00276 -0.00109 2.02571 R15 2.02248 0.00257 0.00061 0.00543 0.00604 2.02852 A1 2.03607 -0.00094 -0.01067 0.01137 -0.01015 2.02592 A2 2.11089 0.00422 0.02311 0.00067 0.01314 2.12402 A3 2.13137 -0.00270 -0.01327 0.00882 -0.01510 2.11628 A4 2.05854 0.00514 0.00533 0.00824 0.01735 2.07589 A5 2.25219 -0.00934 -0.02286 -0.00230 -0.02138 2.23082 A6 1.97245 0.00420 0.00587 -0.00571 0.00394 1.97640 A7 1.85374 0.00457 0.00765 0.01302 0.02100 1.87474 A8 1.89197 0.00555 0.00358 0.00610 0.00927 1.90124 A9 2.08726 -0.01425 -0.01468 -0.02948 -0.04418 2.04308 A10 1.85219 -0.00181 0.00559 -0.00531 0.00022 1.85241 A11 1.85155 0.00495 0.00164 0.02139 0.02329 1.87484 A12 1.91267 0.00209 -0.00161 -0.00275 -0.00463 1.90804 A13 1.83123 0.00441 0.00849 0.01215 0.02107 1.85230 A14 1.93040 0.00190 -0.00863 0.00371 -0.00532 1.92508 A15 2.04059 -0.01235 0.00202 -0.04288 -0.04090 1.99969 A16 1.86709 -0.00152 0.00649 -0.00424 0.00205 1.86915 A17 1.84948 0.00445 0.00232 0.02352 0.02626 1.87574 A18 1.93246 0.00401 -0.00871 0.01160 0.00231 1.93477 A19 1.99601 0.00484 0.00662 -0.00341 0.00371 1.99972 A20 2.21720 -0.00613 -0.00474 -0.01294 -0.01715 2.20005 A21 2.06891 0.00132 -0.01263 0.02455 0.01249 2.08141 A22 2.11240 0.00000 -0.00012 0.00195 0.00136 2.11375 A23 2.13614 -0.00150 -0.00015 0.00144 0.00082 2.13696 A24 2.03377 0.00155 -0.00017 -0.00074 -0.00138 2.03239 D1 3.10645 0.00288 0.11668 0.07437 0.19004 -2.98669 D2 -0.03783 0.00216 0.01872 0.18991 0.20785 0.17001 D3 0.07414 -0.00355 0.03569 -0.16037 -0.12390 -0.04975 D4 -3.07014 -0.00427 -0.06227 -0.04483 -0.10610 3.10695 D5 2.77278 -0.00067 0.02742 -0.03809 -0.01065 2.76213 D6 -1.52645 0.00206 0.03961 -0.03499 0.00469 -1.52175 D7 0.68191 -0.00158 0.02883 -0.05769 -0.02875 0.65316 D8 -0.37139 -0.00136 -0.06638 0.07282 0.00633 -0.36507 D9 1.61256 0.00137 -0.05420 0.07592 0.02167 1.63423 D10 -2.46226 -0.00226 -0.06498 0.05322 -0.01178 -2.47404 D11 2.66724 0.00143 0.00758 0.02811 0.03563 2.70286 D12 0.65968 -0.00007 -0.00037 0.02476 0.02432 0.68401 D13 -1.57326 0.00323 0.01789 0.04221 0.05972 -1.51353 D14 0.57526 0.00070 0.00578 0.01271 0.01868 0.59394 D15 -1.43229 -0.00080 -0.00217 0.00937 0.00738 -1.42491 D16 2.61795 0.00249 0.01609 0.02681 0.04278 2.66073 D17 -1.41731 -0.00076 -0.00081 0.00908 0.00847 -1.40884 D18 2.85833 -0.00226 -0.00876 0.00574 -0.00283 2.85549 D19 0.62539 0.00103 0.00950 0.02319 0.03257 0.65795 D20 -1.47352 0.00000 -0.10802 0.31652 0.20899 -1.26453 D21 1.71858 -0.00095 -0.02991 0.11959 0.08948 1.80806 D22 0.55917 0.00164 -0.09433 0.32396 0.22980 0.78897 D23 -2.53192 0.00069 -0.01623 0.12704 0.11029 -2.42163 D24 2.57773 0.00433 -0.08979 0.33785 0.24844 2.82616 D25 -0.51336 0.00338 -0.01168 0.14092 0.12893 -0.38444 D26 -3.11155 -0.00116 -0.07335 0.06543 -0.00840 -3.11995 D27 0.07662 -0.00270 -0.06440 -0.00461 -0.06949 0.00713 D28 0.08241 -0.00222 0.00483 -0.13802 -0.13271 -0.05029 D29 -3.01260 -0.00377 0.01377 -0.20805 -0.19380 3.07679 Item Value Threshold Converged? Maximum Force 0.052194 0.000450 NO RMS Force 0.007617 0.000300 NO Maximum Displacement 0.355383 0.001800 NO RMS Displacement 0.115497 0.001200 NO Predicted change in Energy=-7.750453D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.396932 -1.255812 -0.651093 2 1 0 1.674788 -2.111974 -0.073898 3 1 0 0.390674 -0.908138 -0.524088 4 6 0 2.293530 -0.536270 -1.300757 5 1 0 1.989978 0.393887 -1.747289 6 6 0 3.754717 -0.860738 -1.530784 7 1 0 4.082842 -0.287865 -2.390892 8 1 0 4.333521 -0.496767 -0.687107 9 6 0 4.114457 -2.346634 -1.797516 10 1 0 5.041165 -2.335792 -2.362170 11 1 0 3.362825 -2.808270 -2.427565 12 6 0 4.351746 -3.169786 -0.551210 13 1 0 5.273440 -2.952520 -0.040143 14 6 0 3.512879 -4.042956 -0.025457 15 1 0 3.755415 -4.570817 0.875450 16 1 0 2.554687 -4.254833 -0.460494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069286 0.000000 3 H 1.072176 1.816822 0.000000 4 C 1.320489 2.090662 2.088627 0.000000 5 H 2.067572 3.029674 2.397762 1.075512 0.000000 6 C 2.547369 2.830938 3.511761 1.514351 2.176066 7 H 3.343342 3.807172 4.183516 2.109914 2.293271 8 H 3.033315 3.170770 3.967599 2.130655 2.722029 9 C 3.144697 2.996316 4.190161 2.615332 3.467909 10 H 4.168282 4.076613 5.200366 3.451720 4.139924 11 H 3.070947 2.978934 4.008417 2.752285 3.549830 12 C 3.521959 2.917686 4.561346 3.425416 4.439405 13 H 4.275441 3.695666 5.315553 4.038227 4.989380 14 C 3.554831 2.666386 4.452401 3.925563 4.996950 15 H 4.345347 3.358002 5.166760 4.811502 5.885899 16 H 3.220381 2.348515 3.985895 3.821250 4.856473 6 7 8 9 10 6 C 0.000000 7 H 1.084267 0.000000 8 H 1.085946 1.734751 0.000000 9 C 1.551917 2.142808 2.168641 0.000000 10 H 2.126484 2.261241 2.586234 1.085237 0.000000 11 H 2.179605 2.621490 3.051965 1.083983 1.744803 12 C 2.578315 3.429607 2.676533 1.512337 2.109602 13 H 2.983971 3.747523 2.707902 2.190594 2.413734 14 C 3.528598 4.474466 3.699553 2.525786 3.272659 15 H 4.422064 5.396283 4.401553 3.495804 4.138922 16 H 3.755725 4.668889 4.163972 2.803878 3.671739 11 12 13 14 15 11 H 0.000000 12 C 2.151597 0.000000 13 H 3.061216 1.076064 0.000000 14 C 2.705012 1.320053 2.070952 0.000000 15 H 3.764387 2.086590 2.400332 1.071959 0.000000 16 H 2.571964 2.101185 3.043737 1.073444 1.823827 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 1.513514 1.347333 -0.042508 2 1 0 0.530877 1.722206 0.150542 3 1 0 2.287269 2.082755 -0.142601 4 6 0 1.799090 0.062428 0.063122 5 1 0 2.826620 -0.249131 0.001162 6 6 0 0.835423 -1.090505 0.251140 7 1 0 1.337557 -1.991116 -0.084117 8 1 0 0.650353 -1.225507 1.312649 9 6 0 -0.520088 -1.007310 -0.499935 10 1 0 -0.856795 -2.030940 -0.628584 11 1 0 -0.376063 -0.592331 -1.490929 12 6 0 -1.606164 -0.262074 0.243185 13 1 0 -2.012778 -0.789372 1.088486 14 6 0 -2.020566 0.965005 -0.011941 15 1 0 -2.786245 1.425395 0.580403 16 1 0 -1.608050 1.558771 -0.805386 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3780819 2.5231520 1.8581030 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4881999866 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 0.003140 -0.002682 -0.014542 Ang= 1.73 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723506. 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. SCF Done: E(RHF) = -231.682442422 A.U. after 12 cycles NFock= 12 Conv=0.35D-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 0.009515993 0.010879754 0.011083643 2 1 -0.001623361 -0.005438263 -0.005778837 3 1 -0.001850242 -0.000394817 -0.003188560 4 6 -0.006587155 -0.004290676 -0.003572772 5 1 -0.002753308 -0.000071322 -0.000965318 6 6 0.002104275 0.001227810 0.002677462 7 1 -0.000195340 0.000388866 -0.000233672 8 1 0.001615559 -0.000089879 0.000566725 9 6 0.001597538 -0.003852576 -0.003068278 10 1 0.000643898 -0.002163971 -0.001241986 11 1 -0.001374716 0.001624236 0.001771680 12 6 -0.008428523 0.004843007 0.006093763 13 1 0.001513126 -0.001984545 -0.000364981 14 6 0.005061621 0.001966141 -0.002781767 15 1 -0.000449536 -0.000732017 0.001260062 16 1 0.001210171 -0.001911746 -0.002257166 ------------------------------------------------------------------- Cartesian Forces: Max 0.011083643 RMS 0.003924711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007059874 RMS 0.002039596 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.95D-03 DEPred=-7.75D-03 R= 6.39D-01 TightC=F SS= 1.41D+00 RLast= 6.21D-01 DXNew= 2.4000D+00 1.8643D+00 Trust test= 6.39D-01 RLast= 6.21D-01 DXMaxT set to 1.86D+00 ITU= 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00187 0.00237 0.00238 0.00240 0.00250 Eigenvalues --- 0.00361 0.00497 0.00750 0.03395 0.03645 Eigenvalues --- 0.03930 0.05195 0.05347 0.09490 0.09961 Eigenvalues --- 0.12450 0.13007 0.13223 0.15883 0.15994 Eigenvalues --- 0.16008 0.16028 0.16759 0.19780 0.21902 Eigenvalues --- 0.22068 0.23422 0.26054 0.28409 0.28565 Eigenvalues --- 0.32126 0.36411 0.37084 0.37154 0.37195 Eigenvalues --- 0.37224 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.37368 0.46230 RFO step: Lambda=-1.00844374D-02 EMin= 1.87359596D-03 Quartic linear search produced a step of -0.16563. Iteration 1 RMS(Cart)= 0.11453104 RMS(Int)= 0.02651232 Iteration 2 RMS(Cart)= 0.03917542 RMS(Int)= 0.00572218 Iteration 3 RMS(Cart)= 0.00140953 RMS(Int)= 0.00559259 Iteration 4 RMS(Cart)= 0.00000692 RMS(Int)= 0.00559258 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00559258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02066 0.00081 -0.00210 0.01915 0.01705 2.03771 R2 2.02612 0.00123 0.00031 0.00263 0.00294 2.02906 R3 2.49536 -0.00581 -0.00442 0.02236 0.01794 2.51330 R4 2.03242 0.00112 -0.00109 0.01161 0.01052 2.04294 R5 2.86171 0.00296 0.00268 -0.01026 -0.00758 2.85412 R6 2.04897 0.00033 0.00002 0.00056 0.00057 2.04954 R7 2.05214 0.00127 -0.00058 0.00769 0.00711 2.05925 R8 2.93270 0.00217 0.00247 -0.01544 -0.01298 2.91972 R9 2.05080 0.00117 -0.00030 0.00468 0.00438 2.05519 R10 2.04843 -0.00077 -0.00039 0.00126 0.00088 2.04931 R11 2.85790 0.00025 0.00289 -0.02396 -0.02107 2.83683 R12 2.03347 0.00072 -0.00034 0.00481 0.00447 2.03794 R13 2.49454 -0.00476 0.01216 -0.12611 -0.11395 2.38059 R14 2.02571 0.00132 0.00018 0.00141 0.00159 2.02729 R15 2.02852 0.00021 -0.00100 0.00901 0.00801 2.03652 A1 2.02592 0.00050 0.00168 0.00864 -0.01440 2.01152 A2 2.12402 0.00238 -0.00218 0.06303 0.03677 2.16079 A3 2.11628 -0.00125 0.00250 -0.00594 -0.02757 2.08870 A4 2.07589 -0.00139 -0.00287 0.02473 0.02056 2.09645 A5 2.23082 -0.00180 0.00354 -0.04557 -0.04332 2.18750 A6 1.97640 0.00320 -0.00065 0.02194 0.02001 1.99641 A7 1.87474 -0.00011 -0.00348 0.03124 0.02812 1.90286 A8 1.90124 0.00102 -0.00153 0.02279 0.02013 1.92136 A9 2.04308 -0.00061 0.00732 -0.07131 -0.06406 1.97901 A10 1.85241 -0.00013 -0.00004 0.00047 0.00014 1.85255 A11 1.87484 0.00063 -0.00386 0.03378 0.03049 1.90533 A12 1.90804 -0.00076 0.00077 -0.01009 -0.00962 1.89842 A13 1.85230 0.00106 -0.00349 0.03834 0.03546 1.88776 A14 1.92508 0.00007 0.00088 -0.01088 -0.01104 1.91404 A15 1.99969 -0.00163 0.00677 -0.06354 -0.05718 1.94251 A16 1.86915 -0.00002 -0.00034 0.00763 0.00722 1.87637 A17 1.87574 0.00019 -0.00435 0.03640 0.03268 1.90842 A18 1.93477 0.00045 -0.00038 -0.00001 -0.00179 1.93298 A19 1.99972 0.00079 -0.00061 0.01443 0.00691 2.00663 A20 2.20005 -0.00025 0.00284 -0.02507 -0.02914 2.17091 A21 2.08141 -0.00038 -0.00207 0.02266 0.01355 2.09495 A22 2.11375 0.00136 -0.00022 0.00762 -0.00009 2.11367 A23 2.13696 -0.00129 -0.00014 -0.00432 -0.01194 2.12502 A24 2.03239 -0.00004 0.00023 -0.00063 -0.00805 2.02433 D1 -2.98669 -0.00662 -0.03148 -0.20161 -0.23071 3.06579 D2 0.17001 -0.00706 -0.03442 -0.29913 -0.33132 -0.16131 D3 -0.04975 0.00311 0.02052 0.19125 0.20954 0.15979 D4 3.10695 0.00267 0.01757 0.09373 0.10893 -3.06731 D5 2.76213 0.00010 0.00176 0.02679 0.02818 2.79032 D6 -1.52175 0.00041 -0.00078 0.05503 0.05444 -1.46731 D7 0.65316 -0.00022 0.00476 0.00597 0.01065 0.66381 D8 -0.36507 -0.00029 -0.00105 -0.06615 -0.06740 -0.43247 D9 1.63423 0.00002 -0.00359 -0.03791 -0.04114 1.59309 D10 -2.47404 -0.00061 0.00195 -0.08697 -0.08494 -2.55898 D11 2.70286 0.00024 -0.00590 0.03573 0.02957 2.73244 D12 0.68401 -0.00035 -0.00403 0.01111 0.00700 0.69100 D13 -1.51353 0.00026 -0.00989 0.07024 0.05954 -1.45400 D14 0.59394 0.00031 -0.00309 0.01626 0.01337 0.60731 D15 -1.42491 -0.00029 -0.00122 -0.00836 -0.00921 -1.43412 D16 2.66073 0.00033 -0.00709 0.05077 0.04333 2.70406 D17 -1.40884 0.00051 -0.00140 0.00289 0.00193 -1.40690 D18 2.85549 -0.00009 0.00047 -0.02173 -0.02065 2.83485 D19 0.65795 0.00053 -0.00539 0.03740 0.03190 0.68985 D20 -1.26453 0.00017 -0.03461 0.05303 0.01916 -1.24537 D21 1.80806 0.00288 -0.01482 0.26036 0.24541 2.05347 D22 0.78897 0.00066 -0.03806 0.08795 0.05015 0.83913 D23 -2.42163 0.00337 -0.01827 0.29528 0.27640 -2.14522 D24 2.82616 0.00100 -0.04115 0.11840 0.07756 2.90372 D25 -0.38444 0.00371 -0.02135 0.32573 0.30381 -0.08063 D26 -3.11995 -0.00114 0.00139 -0.17216 -0.17025 2.99298 D27 0.00713 0.00125 0.01151 0.05666 0.06731 0.07444 D28 -0.05029 0.00172 0.02198 0.04356 0.06640 0.01611 D29 3.07679 0.00411 0.03210 0.27238 0.30396 -2.90244 Item Value Threshold Converged? Maximum Force 0.007060 0.000450 NO RMS Force 0.002040 0.000300 NO Maximum Displacement 0.353308 0.001800 NO RMS Displacement 0.125523 0.001200 NO Predicted change in Energy=-8.534935D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512656 -1.264951 -0.557134 2 1 0 1.759988 -2.246645 -0.185844 3 1 0 0.476839 -0.993184 -0.478854 4 6 0 2.333086 -0.525822 -1.298373 5 1 0 1.998264 0.421295 -1.697864 6 6 0 3.785181 -0.839243 -1.570970 7 1 0 4.103500 -0.298737 -2.455741 8 1 0 4.406586 -0.474784 -0.753355 9 6 0 4.060294 -2.346404 -1.770870 10 1 0 4.973929 -2.450098 -2.351646 11 1 0 3.255757 -2.791092 -2.346195 12 6 0 4.225032 -3.049826 -0.454959 13 1 0 5.139033 -2.823717 0.070862 14 6 0 3.469619 -3.968555 -0.039905 15 1 0 3.710768 -4.527752 0.843294 16 1 0 2.673066 -4.365771 -0.647457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078310 0.000000 3 H 1.073732 1.817551 0.000000 4 C 1.329983 2.127768 2.082233 0.000000 5 H 2.092967 3.075856 2.408624 1.081078 0.000000 6 C 2.524572 2.828562 3.487340 1.510338 2.190464 7 H 3.354214 3.799846 4.188437 2.127306 2.350499 8 H 3.006277 3.235127 3.973286 2.144539 2.737712 9 C 3.022111 2.795294 4.042481 2.553628 3.452167 10 H 4.074955 3.880916 5.084659 3.433113 4.186515 11 H 2.927157 2.683443 3.800239 2.660958 3.510136 12 C 3.248570 2.606523 4.275429 3.265180 4.307202 13 H 3.996842 3.437565 5.038759 3.876656 4.850044 14 C 3.377381 2.430866 4.242904 3.837689 4.917774 15 H 4.175975 3.173029 4.969863 4.743436 5.820930 16 H 3.312068 2.353188 4.028173 3.909538 4.947193 6 7 8 9 10 6 C 0.000000 7 H 1.084571 0.000000 8 H 1.089710 1.738094 0.000000 9 C 1.545050 2.159595 2.158290 0.000000 10 H 2.148820 2.323108 2.603512 1.087557 0.000000 11 H 2.165866 2.634862 3.037569 1.084447 1.751691 12 C 2.515079 3.403878 2.598624 1.501188 2.125545 13 H 2.909753 3.719082 2.594861 2.187118 2.456704 14 C 3.498047 4.439103 3.686917 2.444691 3.148461 15 H 4.409002 5.377958 4.411349 3.422616 4.014955 16 H 3.811309 4.675126 4.260997 2.695238 3.445002 11 12 13 14 15 11 H 0.000000 12 C 2.140844 0.000000 13 H 3.064304 1.078429 0.000000 14 C 2.598294 1.259755 2.027281 0.000000 15 H 3.660036 2.033272 2.353790 1.072797 0.000000 16 H 2.388484 2.043861 2.995815 1.077681 1.823569 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 1.315782 1.397996 0.016328 2 1 0 0.270488 1.660390 -0.019186 3 1 0 1.997196 2.202837 -0.185678 4 6 0 1.764028 0.146050 0.040054 5 1 0 2.826507 -0.050482 0.004771 6 6 0 0.907770 -1.085069 0.219744 7 1 0 1.449839 -1.949510 -0.147947 8 1 0 0.731032 -1.266572 1.279597 9 6 0 -0.454711 -0.995432 -0.503298 10 1 0 -0.809873 -2.007383 -0.683840 11 1 0 -0.325021 -0.518150 -1.468392 12 6 0 -1.463912 -0.254623 0.325122 13 1 0 -1.817495 -0.785880 1.194463 14 6 0 -2.012541 0.825592 -0.020025 15 1 0 -2.823448 1.241013 0.546322 16 1 0 -1.837718 1.266647 -0.987654 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5002971 2.7005721 1.9811834 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2746478544 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999536 -0.000381 -0.004987 -0.030035 Ang= -3.49 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723759. 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. SCF Done: E(RHF) = -231.674703625 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0008 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 -0.003235426 -0.001787777 -0.025526105 2 1 0.002174561 0.012601154 0.002372722 3 1 0.000191783 0.003988717 0.005939429 4 6 -0.005031121 -0.000627284 0.018515539 5 1 -0.002444190 -0.004237130 0.002146807 6 6 0.003310684 0.000739169 -0.003786218 7 1 -0.001390642 0.000045902 -0.000781126 8 1 -0.001834027 0.000671018 -0.001305733 9 6 0.002177147 0.006071732 -0.003194695 10 1 0.000252777 -0.001633053 0.001949410 11 1 0.000466428 0.000792921 0.000866865 12 6 0.059543151 0.049280853 -0.034646327 13 1 -0.004601955 0.007434339 0.003895523 14 6 -0.039326510 -0.078525092 0.023512947 15 1 -0.005558114 0.000881057 0.004189188 16 1 -0.004694547 0.004303475 0.005851774 ------------------------------------------------------------------- Cartesian Forces: Max 0.078525092 RMS 0.018837106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.094271960 RMS 0.013378539 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 7 DE= 7.74D-03 DEPred=-8.53D-03 R=-9.07D-01 Trust test=-9.07D-01 RLast= 8.03D-01 DXMaxT set to 9.32D-01 ITU= -1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00200 0.00237 0.00238 0.00256 0.00276 Eigenvalues --- 0.00462 0.00565 0.03024 0.03858 0.04190 Eigenvalues --- 0.04215 0.05263 0.05378 0.08965 0.09381 Eigenvalues --- 0.12576 0.12634 0.12870 0.15714 0.15974 Eigenvalues --- 0.15999 0.16031 0.16672 0.20277 0.21833 Eigenvalues --- 0.22104 0.23964 0.26257 0.28405 0.28491 Eigenvalues --- 0.33530 0.36903 0.37113 0.37162 0.37211 Eigenvalues --- 0.37219 0.37230 0.37230 0.37232 0.37234 Eigenvalues --- 0.38496 0.71791 RFO step: Lambda=-6.10171248D-03 EMin= 2.00062527D-03 Quartic linear search produced a step of -0.70303. Iteration 1 RMS(Cart)= 0.14680926 RMS(Int)= 0.00959883 Iteration 2 RMS(Cart)= 0.01060281 RMS(Int)= 0.00248982 Iteration 3 RMS(Cart)= 0.00013379 RMS(Int)= 0.00248674 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00248674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03771 -0.01016 -0.01199 0.00027 -0.01172 2.02599 R2 2.02906 0.00126 -0.00207 0.00255 0.00048 2.02954 R3 2.51330 -0.01728 -0.01261 -0.02093 -0.03354 2.47976 R4 2.04294 -0.00375 -0.00739 0.00273 -0.00466 2.03828 R5 2.85412 0.01071 0.00533 0.01321 0.01854 2.87267 R6 2.04954 0.00025 -0.00040 0.00162 0.00121 2.05075 R7 2.05925 -0.00180 -0.00500 0.00303 -0.00197 2.05728 R8 2.91972 0.01227 0.00912 0.01566 0.02478 2.94450 R9 2.05519 -0.00067 -0.00308 0.00361 0.00053 2.05571 R10 2.04931 -0.00113 -0.00062 -0.00210 -0.00272 2.04659 R11 2.83683 0.01084 0.01481 0.00652 0.02134 2.85817 R12 2.03794 -0.00044 -0.00314 0.00175 -0.00139 2.03655 R13 2.38059 0.09427 0.08011 0.02395 0.10406 2.48465 R14 2.02729 0.00174 -0.00111 0.00456 0.00345 2.03074 R15 2.03652 -0.00142 -0.00563 0.00062 -0.00501 2.03151 A1 2.01152 0.00166 0.01012 0.00049 0.01910 2.03062 A2 2.16079 -0.00174 -0.02585 0.00166 -0.01570 2.14509 A3 2.08870 0.00245 0.01939 -0.00960 0.01827 2.10697 A4 2.09645 -0.01192 -0.01445 -0.02466 -0.03820 2.05825 A5 2.18750 0.01630 0.03045 0.00590 0.03725 2.22475 A6 1.99641 -0.00429 -0.01407 0.01277 -0.00041 1.99600 A7 1.90286 -0.00966 -0.01977 -0.00993 -0.02971 1.87315 A8 1.92136 -0.00736 -0.01415 0.00181 -0.01230 1.90907 A9 1.97901 0.02521 0.04504 0.01866 0.06370 2.04271 A10 1.85255 0.00343 -0.00010 -0.00254 -0.00277 1.84977 A11 1.90533 -0.00749 -0.02143 -0.00060 -0.02199 1.88334 A12 1.89842 -0.00549 0.00676 -0.00875 -0.00217 1.89624 A13 1.88776 -0.00576 -0.02493 0.00360 -0.02141 1.86635 A14 1.91404 -0.00349 0.00776 -0.00333 0.00468 1.91872 A15 1.94251 0.01834 0.04020 0.00299 0.04334 1.98585 A16 1.87637 0.00272 -0.00508 0.00313 -0.00197 1.87439 A17 1.90842 -0.00825 -0.02298 -0.00573 -0.02887 1.87955 A18 1.93298 -0.00419 0.00126 -0.00058 0.00102 1.93400 A19 2.00663 -0.00524 -0.00486 -0.00254 -0.00236 2.00427 A20 2.17091 0.00921 0.02049 0.00011 0.02563 2.19654 A21 2.09495 -0.00344 -0.00952 -0.01466 -0.01911 2.07584 A22 2.11367 0.00395 0.00006 0.01887 0.01250 2.12617 A23 2.12502 0.00207 0.00839 -0.00021 0.00175 2.12678 A24 2.02433 -0.00364 0.00566 0.00465 0.00386 2.02819 D1 3.06579 0.00603 0.16219 -0.11184 0.05033 3.11612 D2 -0.16131 0.00713 0.23293 -0.20172 0.03147 -0.12984 D3 0.15979 -0.00659 -0.14732 -0.07283 -0.22041 -0.06062 D4 -3.06731 -0.00550 -0.07658 -0.16271 -0.23927 2.97661 D5 2.79032 0.00188 -0.01981 0.02259 0.00284 2.79315 D6 -1.46731 -0.00369 -0.03828 0.01483 -0.02341 -1.49072 D7 0.66381 0.00147 -0.00749 0.01795 0.01074 0.67456 D8 -0.43247 0.00252 0.04739 -0.06438 -0.01718 -0.44965 D9 1.59309 -0.00305 0.02893 -0.07213 -0.04343 1.54966 D10 -2.55898 0.00210 0.05971 -0.06902 -0.00927 -2.56825 D11 2.73244 -0.00211 -0.02079 0.00610 -0.01465 2.71778 D12 0.69100 -0.00018 -0.00492 0.00213 -0.00279 0.68821 D13 -1.45400 -0.00486 -0.04186 0.00316 -0.03849 -1.49249 D14 0.60731 -0.00136 -0.00940 0.00664 -0.00279 0.60452 D15 -1.43412 0.00058 0.00648 0.00267 0.00907 -1.42505 D16 2.70406 -0.00411 -0.03046 0.00370 -0.02663 2.67743 D17 -1.40690 0.00162 -0.00136 0.01476 0.01327 -1.39363 D18 2.83485 0.00356 0.01451 0.01079 0.02514 2.85998 D19 0.68985 -0.00112 -0.02242 0.01182 -0.01057 0.67928 D20 -1.24537 0.00622 -0.01347 0.17277 0.15909 -1.08628 D21 2.05347 0.00273 -0.17253 0.29886 0.12650 2.17997 D22 0.83913 0.00518 -0.03526 0.17541 0.13994 0.97907 D23 -2.14522 0.00169 -0.19432 0.30150 0.10736 -2.03787 D24 2.90372 0.00089 -0.05452 0.17535 0.12067 3.02439 D25 -0.08063 -0.00260 -0.21359 0.30145 0.08808 0.00745 D26 2.99298 0.00706 0.11969 -0.01654 0.10298 3.09596 D27 0.07444 -0.00552 -0.04732 -0.14436 -0.19147 -0.11704 D28 0.01611 0.00348 -0.04668 0.11444 0.06755 0.08366 D29 -2.90244 -0.00911 -0.21369 -0.01338 -0.22690 -3.12934 Item Value Threshold Converged? Maximum Force 0.094272 0.000450 NO RMS Force 0.013379 0.000300 NO Maximum Displacement 0.561508 0.001800 NO RMS Displacement 0.145563 0.001200 NO Predicted change in Energy=-6.251232D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.400755 -1.131267 -0.620888 2 1 0 1.591670 -2.095964 -0.193890 3 1 0 0.442714 -0.696047 -0.405984 4 6 0 2.286932 -0.480881 -1.337581 5 1 0 2.001253 0.474429 -1.748883 6 6 0 3.742660 -0.852940 -1.568413 7 1 0 4.072812 -0.328692 -2.459395 8 1 0 4.348509 -0.465757 -0.750959 9 6 0 4.066098 -2.365688 -1.755107 10 1 0 4.994501 -2.423954 -2.319075 11 1 0 3.294856 -2.837319 -2.351478 12 6 0 4.270715 -3.110616 -0.454798 13 1 0 5.100970 -2.765022 0.139061 14 6 0 3.623318 -4.190421 -0.075787 15 1 0 3.850118 -4.692461 0.846887 16 1 0 2.795717 -4.582685 -0.638723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072109 0.000000 3 H 1.073985 1.823418 0.000000 4 C 1.312234 2.097596 2.077332 0.000000 5 H 2.052128 3.031944 2.366947 1.078610 0.000000 6 C 2.541611 2.839222 3.502214 1.520150 2.197038 7 H 3.341276 3.796292 4.186773 2.114474 2.332636 8 H 3.024744 3.250856 3.927758 2.143468 2.718348 9 C 3.148698 2.938187 4.211502 2.625311 3.511394 10 H 4.179700 4.025326 5.231095 3.474161 4.205387 11 H 3.081100 2.847040 4.062599 2.756211 3.606135 12 C 3.490283 2.876607 4.526159 3.410308 4.435951 13 H 4.115612 3.587991 5.126118 3.913640 4.864835 14 C 3.820385 2.920324 4.736658 4.139896 5.214516 15 H 4.564629 3.595218 5.399205 4.995283 6.070673 16 H 3.722703 2.798461 4.549368 4.191904 5.238132 6 7 8 9 10 6 C 0.000000 7 H 1.085212 0.000000 8 H 1.088667 1.735958 0.000000 9 C 1.558163 2.155323 2.167443 0.000000 10 H 2.144455 2.293322 2.590527 1.087836 0.000000 11 H 2.179789 2.628702 3.048959 1.083008 1.749490 12 C 2.572175 3.434629 2.662525 1.512479 2.114451 13 H 2.901126 3.707396 2.577780 2.195063 2.483968 14 C 3.657999 4.560327 3.854203 2.519092 3.167474 15 H 4.537306 5.479377 4.546046 3.497270 4.059440 16 H 3.958790 4.800237 4.401460 2.788415 3.509751 11 12 13 14 15 11 H 0.000000 12 C 2.150439 0.000000 13 H 3.077346 1.077695 0.000000 14 C 2.667872 1.314820 2.064310 0.000000 15 H 3.738904 2.091296 2.404302 1.074621 0.000000 16 H 2.495791 2.091992 3.036945 1.075030 1.825061 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 1.560929 1.361921 -0.007190 2 1 0 0.555372 1.733732 -0.001677 3 1 0 2.341778 2.099252 0.000734 4 6 0 1.847678 0.081583 0.014411 5 1 0 2.887334 -0.203893 -0.017521 6 6 0 0.884396 -1.078713 0.205869 7 1 0 1.371476 -1.969649 -0.177108 8 1 0 0.735238 -1.252594 1.270159 9 6 0 -0.509789 -0.962460 -0.480137 10 1 0 -0.878029 -1.976026 -0.623209 11 1 0 -0.402680 -0.515456 -1.460761 12 6 0 -1.533937 -0.213290 0.342941 13 1 0 -1.775597 -0.669237 1.289059 14 6 0 -2.222611 0.834566 -0.052631 15 1 0 -2.966125 1.293137 0.573237 16 1 0 -2.028759 1.319091 -0.992496 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6583444 2.3399992 1.7955459 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2794258523 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 0.001604 -0.007460 -0.013123 Ang= 1.74 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 0.001826 -0.003018 0.016871 Ang= 1.98 deg. Keep R1 ints in memory in canonical form, NReq=4723265. 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. SCF Done: E(RHF) = -231.684999377 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0019 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 -0.003062498 -0.004907508 0.003365727 2 1 0.001767873 0.001459573 0.002033585 3 1 -0.002182639 -0.002647776 -0.004195210 4 6 0.006065508 0.006547821 0.003921059 5 1 0.001960294 -0.000094159 0.001307728 6 6 0.000283287 -0.002295037 -0.007013365 7 1 0.000570818 -0.000706295 -0.000243541 8 1 -0.002278001 0.000591485 -0.000189020 9 6 -0.002687315 0.002996930 0.002014653 10 1 -0.000356578 -0.001117906 0.000683942 11 1 -0.000863279 0.000304902 0.000680212 12 6 0.008214292 -0.003045340 -0.005064243 13 1 -0.002364203 0.002873306 0.001460888 14 6 -0.007551210 0.001777223 0.003983349 15 1 0.000847851 -0.000247900 -0.001446461 16 1 0.001635797 -0.001489319 -0.001299303 ------------------------------------------------------------------- Cartesian Forces: Max 0.008214292 RMS 0.003137256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006344961 RMS 0.002079999 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 9 DE= -2.56D-03 DEPred=-6.25D-03 R= 4.09D-01 Trust test= 4.09D-01 RLast= 8.72D-01 DXMaxT set to 9.32D-01 ITU= 0 -1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00183 0.00237 0.00238 0.00257 0.00312 Eigenvalues --- 0.00374 0.01393 0.03185 0.03394 0.03792 Eigenvalues --- 0.04054 0.05223 0.05344 0.09338 0.09978 Eigenvalues --- 0.12387 0.12897 0.13349 0.15665 0.15974 Eigenvalues --- 0.16001 0.16055 0.16923 0.20288 0.21969 Eigenvalues --- 0.22091 0.23765 0.26214 0.28406 0.28532 Eigenvalues --- 0.34655 0.36894 0.37107 0.37152 0.37210 Eigenvalues --- 0.37216 0.37230 0.37230 0.37233 0.37245 Eigenvalues --- 0.38595 0.57546 RFO step: Lambda=-4.38137692D-03 EMin= 1.83431120D-03 Quartic linear search produced a step of -0.27120. Iteration 1 RMS(Cart)= 0.07696837 RMS(Int)= 0.01091537 Iteration 2 RMS(Cart)= 0.01227158 RMS(Int)= 0.00092187 Iteration 3 RMS(Cart)= 0.00027768 RMS(Int)= 0.00087882 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00087882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02599 -0.00019 -0.00145 -0.00538 -0.00683 2.01916 R2 2.02954 0.00003 -0.00093 0.00489 0.00396 2.03350 R3 2.47976 0.00603 0.00423 -0.00829 -0.00406 2.47571 R4 2.03828 -0.00110 -0.00159 -0.00313 -0.00472 2.03356 R5 2.87267 -0.00329 -0.00297 0.01579 0.01282 2.88549 R6 2.05075 0.00003 -0.00048 0.00020 -0.00028 2.05047 R7 2.05728 -0.00120 -0.00139 -0.00094 -0.00234 2.05494 R8 2.94450 -0.00276 -0.00320 0.00786 0.00466 2.94916 R9 2.05571 -0.00060 -0.00133 0.00106 -0.00028 2.05544 R10 2.04659 0.00011 0.00050 -0.00337 -0.00287 2.04372 R11 2.85817 -0.00186 -0.00007 0.00320 0.00313 2.86130 R12 2.03655 -0.00009 -0.00084 -0.00070 -0.00153 2.03502 R13 2.48465 0.00282 0.00268 0.03232 0.03500 2.51965 R14 2.03074 -0.00095 -0.00136 0.00208 0.00072 2.03145 R15 2.03151 -0.00004 -0.00081 -0.00136 -0.00218 2.02934 A1 2.03062 0.00021 -0.00128 0.00397 -0.00023 2.03039 A2 2.14509 -0.00149 -0.00571 0.00020 -0.00841 2.13668 A3 2.10697 0.00134 0.00252 0.00200 0.00162 2.10860 A4 2.05825 0.00321 0.00478 -0.00127 0.00116 2.05941 A5 2.22475 -0.00397 0.00165 -0.00757 -0.00830 2.21645 A6 1.99600 0.00092 -0.00532 0.01824 0.01054 2.00653 A7 1.87315 0.00352 0.00043 0.00859 0.00903 1.88219 A8 1.90907 -0.00034 -0.00212 -0.00575 -0.00791 1.90115 A9 2.04271 -0.00634 0.00010 -0.00405 -0.00398 2.03873 A10 1.84977 -0.00061 0.00072 0.00223 0.00296 1.85273 A11 1.88334 0.00123 -0.00230 0.00603 0.00373 1.88707 A12 1.89624 0.00301 0.00320 -0.00600 -0.00287 1.89338 A13 1.86635 0.00105 -0.00381 0.01631 0.01249 1.87884 A14 1.91872 0.00019 0.00172 -0.00746 -0.00573 1.91299 A15 1.98585 -0.00119 0.00375 -0.00161 0.00214 1.98799 A16 1.87439 0.00007 -0.00142 0.00721 0.00577 1.88017 A17 1.87955 0.00031 -0.00103 -0.00394 -0.00502 1.87452 A18 1.93400 -0.00031 0.00021 -0.00881 -0.00859 1.92541 A19 2.00427 0.00062 -0.00123 0.00876 0.00605 2.01033 A20 2.19654 -0.00219 0.00095 -0.00633 -0.00685 2.18969 A21 2.07584 0.00182 0.00151 0.00713 0.00717 2.08301 A22 2.12617 -0.00019 -0.00337 0.00837 0.00404 2.13020 A23 2.12678 0.00027 0.00276 -0.00994 -0.00815 2.11863 A24 2.02819 0.00012 0.00114 0.00585 0.00602 2.03421 D1 3.11612 0.00144 0.04892 -0.07056 -0.02111 3.09501 D2 -0.12984 0.00357 0.08132 0.04727 0.12838 -0.00146 D3 -0.06062 0.00363 0.00295 0.14716 0.15032 0.08970 D4 2.97661 0.00577 0.03535 0.26499 0.29980 -3.00677 D5 2.79315 -0.00182 -0.00841 -0.10544 -0.11407 2.67909 D6 -1.49072 -0.00084 -0.00842 -0.10117 -0.10985 -1.60057 D7 0.67456 -0.00192 -0.00580 -0.11738 -0.12339 0.55116 D8 -0.44965 0.00038 0.02294 0.00791 0.03109 -0.41856 D9 1.54966 0.00136 0.02294 0.01217 0.03531 1.58497 D10 -2.56825 0.00028 0.02555 -0.00403 0.02176 -2.54648 D11 2.71778 0.00196 -0.00405 0.05573 0.05166 2.76944 D12 0.68821 0.00120 -0.00114 0.04202 0.04087 0.72908 D13 -1.49249 0.00234 -0.00571 0.06081 0.05512 -1.43737 D14 0.60452 0.00070 -0.00287 0.04243 0.03955 0.64407 D15 -1.42505 -0.00006 0.00004 0.02872 0.02876 -1.39629 D16 2.67743 0.00109 -0.00453 0.04752 0.04302 2.72044 D17 -1.39363 -0.00076 -0.00412 0.03975 0.03562 -1.35802 D18 2.85998 -0.00152 -0.00122 0.02604 0.02482 2.88481 D19 0.67928 -0.00037 -0.00578 0.04484 0.03908 0.71836 D20 -1.08628 0.00130 -0.04834 0.24178 0.19347 -0.89281 D21 2.17997 -0.00120 -0.10086 0.15029 0.04942 2.22939 D22 0.97907 0.00211 -0.05155 0.25850 0.20695 1.18602 D23 -2.03787 -0.00039 -0.10408 0.16701 0.06290 -1.97497 D24 3.02439 0.00220 -0.05376 0.25997 0.20624 -3.05256 D25 0.00745 -0.00030 -0.10628 0.16848 0.06218 0.06964 D26 3.09596 0.00005 0.01824 0.03287 0.05108 -3.13614 D27 -0.11704 0.00346 0.03367 0.10746 0.14108 0.02404 D28 0.08366 -0.00245 -0.03633 -0.06207 -0.09835 -0.01469 D29 -3.12934 0.00096 -0.02090 0.01251 -0.00835 -3.13769 Item Value Threshold Converged? Maximum Force 0.006345 0.000450 NO RMS Force 0.002080 0.000300 NO Maximum Displacement 0.233449 0.001800 NO RMS Displacement 0.081912 0.001200 NO Predicted change in Energy=-3.572732D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452107 -1.123698 -0.573363 2 1 0 1.676586 -2.081567 -0.156498 3 1 0 0.427416 -0.802087 -0.506066 4 6 0 2.327758 -0.434935 -1.262689 5 1 0 2.012210 0.502238 -1.687141 6 6 0 3.763736 -0.839055 -1.588548 7 1 0 4.049927 -0.337498 -2.507186 8 1 0 4.423090 -0.452785 -0.814887 9 6 0 4.043776 -2.364646 -1.760918 10 1 0 4.957035 -2.468656 -2.342476 11 1 0 3.240786 -2.819578 -2.324710 12 6 0 4.252276 -3.101560 -0.454744 13 1 0 4.977434 -2.661702 0.208846 14 6 0 3.605934 -4.205057 -0.077469 15 1 0 3.794484 -4.681754 0.867430 16 1 0 2.879043 -4.672946 -0.714591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068494 0.000000 3 H 1.076083 1.822003 0.000000 4 C 1.310088 2.087841 2.078119 0.000000 5 H 2.048875 3.021847 2.368074 1.076115 0.000000 6 C 2.540718 2.819716 3.507729 1.526934 2.208309 7 H 3.332635 3.768323 4.164482 2.127001 2.351578 8 H 3.055356 3.260321 4.022784 2.142723 2.735916 9 C 3.109178 2.873654 4.134526 2.629969 3.514502 10 H 4.150084 3.961021 5.164039 3.495005 4.234108 11 H 3.023673 2.773540 3.910599 2.765508 3.598660 12 C 3.430300 2.786309 4.463157 3.386360 4.418604 13 H 3.924951 3.371295 4.967085 3.760943 4.732635 14 C 3.792051 2.870163 4.676203 4.153589 5.223947 15 H 4.496930 3.506407 5.317467 4.972340 6.047818 16 H 3.827956 2.910775 4.586666 4.308719 5.336645 6 7 8 9 10 6 C 0.000000 7 H 1.085063 0.000000 8 H 1.087429 1.736784 0.000000 9 C 1.560628 2.160158 2.166579 0.000000 10 H 2.155915 2.322027 2.585026 1.087690 0.000000 11 H 2.176668 2.617007 3.046164 1.081489 1.751849 12 C 2.577423 3.448696 2.678598 1.514135 2.112057 13 H 2.832972 3.693105 2.496926 2.199983 2.558696 14 C 3.692997 4.588972 3.910380 2.532354 3.157661 15 H 4.560603 5.506890 4.594509 3.512741 4.068516 16 H 4.030533 4.835336 4.494874 2.789202 3.439034 11 12 13 14 15 11 H 0.000000 12 C 2.144621 0.000000 13 H 3.075675 1.076884 0.000000 14 C 2.665142 1.333342 2.084450 0.000000 15 H 3.736849 2.110623 2.431813 1.075000 0.000000 16 H 2.481595 2.102984 3.049767 1.073879 1.827813 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 1.495256 1.385665 -0.005676 2 1 0 0.473377 1.696574 0.022228 3 1 0 2.221515 2.151177 -0.216611 4 6 0 1.848210 0.125769 0.060777 5 1 0 2.895175 -0.110320 -0.017644 6 6 0 0.922765 -1.082269 0.186183 7 1 0 1.432725 -1.937827 -0.244309 8 1 0 0.783298 -1.311900 1.239900 9 6 0 -0.481402 -0.965964 -0.484896 10 1 0 -0.853694 -1.974906 -0.647701 11 1 0 -0.383390 -0.491167 -1.451633 12 6 0 -1.505642 -0.235849 0.357997 13 1 0 -1.603889 -0.591400 1.369734 14 6 0 -2.249970 0.793105 -0.048243 15 1 0 -2.959340 1.275102 0.599906 16 1 0 -2.181080 1.171929 -1.050721 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6324533 2.3545528 1.8077857 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2691685171 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 0.001685 -0.003421 -0.012283 Ang= 1.47 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723406. 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. SCF Done: E(RHF) = -231.685707334 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0021 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 -0.009434595 -0.009211588 -0.005199180 2 1 0.001236033 -0.001028474 0.003160671 3 1 0.002702956 0.002664885 0.005579931 4 6 0.007123548 0.000237512 -0.007620605 5 1 0.002458121 0.001335427 -0.000058205 6 6 0.000704474 0.000481513 0.004091816 7 1 -0.000919344 -0.000557009 -0.000088691 8 1 0.000787706 0.000785205 -0.000454128 9 6 -0.000782261 0.000402889 0.002237924 10 1 -0.000523563 0.001247792 -0.000666572 11 1 -0.000815749 -0.000425490 -0.000833141 12 6 -0.014153044 -0.012253217 0.008576424 13 1 0.000566685 -0.000505031 -0.000167153 14 6 0.011514585 0.015693553 -0.007332461 15 1 0.000615651 0.001054976 -0.001422688 16 1 -0.001081203 0.000077056 0.000196059 ------------------------------------------------------------------- Cartesian Forces: Max 0.015693553 RMS 0.005138442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021703041 RMS 0.003544911 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -7.08D-04 DEPred=-3.57D-03 R= 1.98D-01 Trust test= 1.98D-01 RLast= 5.96D-01 DXMaxT set to 9.32D-01 ITU= 0 0 -1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00209 0.00238 0.00238 0.00256 0.00314 Eigenvalues --- 0.00387 0.02403 0.02993 0.03529 0.03951 Eigenvalues --- 0.04910 0.05234 0.05329 0.09417 0.09908 Eigenvalues --- 0.12314 0.12900 0.13215 0.15661 0.15977 Eigenvalues --- 0.16005 0.16015 0.16669 0.20304 0.21846 Eigenvalues --- 0.22064 0.24082 0.26284 0.28380 0.28421 Eigenvalues --- 0.31685 0.36900 0.37118 0.37172 0.37209 Eigenvalues --- 0.37216 0.37229 0.37230 0.37231 0.37241 Eigenvalues --- 0.38042 0.63132 RFO step: Lambda=-2.65953708D-03 EMin= 2.08941578D-03 Quartic linear search produced a step of -0.42666. Iteration 1 RMS(Cart)= 0.07538133 RMS(Int)= 0.00567622 Iteration 2 RMS(Cart)= 0.00586096 RMS(Int)= 0.00194626 Iteration 3 RMS(Cart)= 0.00001961 RMS(Int)= 0.00194619 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00194619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01916 0.00241 0.00291 0.00105 0.00396 2.02312 R2 2.03350 -0.00143 -0.00169 -0.00159 -0.00328 2.03022 R3 2.47571 0.00952 0.00173 0.01864 0.02037 2.49608 R4 2.03356 0.00047 0.00201 -0.00202 -0.00001 2.03355 R5 2.88549 -0.00631 -0.00547 -0.02107 -0.02654 2.85895 R6 2.05047 -0.00042 0.00012 -0.00134 -0.00122 2.04925 R7 2.05494 0.00043 0.00100 -0.00146 -0.00046 2.05448 R8 2.94916 -0.00607 -0.00199 -0.02292 -0.02490 2.92426 R9 2.05544 -0.00020 0.00012 -0.00261 -0.00249 2.05295 R10 2.04372 0.00122 0.00122 0.00341 0.00463 2.04835 R11 2.86130 -0.00246 -0.00134 -0.01161 -0.01295 2.84835 R12 2.03502 0.00007 0.00065 0.00030 0.00095 2.03597 R13 2.51965 -0.02170 -0.01493 -0.01203 -0.02696 2.49269 R14 2.03145 -0.00161 -0.00031 -0.00545 -0.00576 2.02570 R15 2.02934 0.00058 0.00093 0.00218 0.00311 2.03245 A1 2.03039 -0.00014 0.00010 -0.00148 -0.01054 2.01985 A2 2.13668 0.00006 0.00359 0.01413 0.00866 2.14534 A3 2.10860 0.00096 -0.00069 0.01065 0.00088 2.10948 A4 2.05941 0.00346 -0.00050 0.02805 0.02871 2.08812 A5 2.21645 -0.00207 0.00354 -0.01795 -0.01326 2.20319 A6 2.00653 -0.00132 -0.00450 -0.01148 -0.01482 1.99171 A7 1.88219 0.00176 -0.00385 0.01757 0.01373 1.89591 A8 1.90115 0.00220 0.00338 -0.00117 0.00222 1.90338 A9 2.03873 -0.00656 0.00170 -0.03820 -0.03647 2.00226 A10 1.85273 -0.00084 -0.00126 0.00293 0.00152 1.85426 A11 1.88707 0.00194 -0.00159 0.00966 0.00809 1.89515 A12 1.89338 0.00192 0.00122 0.01267 0.01378 1.90716 A13 1.87884 -0.00059 -0.00533 -0.00035 -0.00566 1.87318 A14 1.91299 0.00112 0.00244 0.00325 0.00571 1.91870 A15 1.98799 -0.00285 -0.00091 -0.00839 -0.00929 1.97870 A16 1.88017 -0.00038 -0.00246 0.00015 -0.00232 1.87785 A17 1.87452 0.00230 0.00214 0.00829 0.01042 1.88495 A18 1.92541 0.00049 0.00367 -0.00239 0.00129 1.92669 A19 2.01033 0.00100 -0.00258 -0.00542 -0.00686 2.00347 A20 2.18969 -0.00164 0.00292 -0.00903 -0.00496 2.18473 A21 2.08301 0.00067 -0.00306 0.01387 0.01196 2.09497 A22 2.13020 -0.00132 -0.00172 -0.00536 -0.00718 2.12302 A23 2.11863 0.00091 0.00348 0.01138 0.01476 2.13339 A24 2.03421 0.00041 -0.00257 -0.00758 -0.01024 2.02397 D1 3.09501 0.00308 0.00900 0.10005 0.10860 -3.07957 D2 -0.00146 0.00135 -0.05477 0.13966 0.08428 0.08282 D3 0.08970 -0.00488 -0.06414 -0.11005 -0.17358 -0.08388 D4 -3.00677 -0.00661 -0.12791 -0.07044 -0.19789 3.07852 D5 2.67909 -0.00018 0.04867 -0.08492 -0.03635 2.64274 D6 -1.60057 0.00088 0.04687 -0.07283 -0.02605 -1.62662 D7 0.55116 0.00042 0.05265 -0.08512 -0.03245 0.51871 D8 -0.41856 -0.00197 -0.01326 -0.04723 -0.06048 -0.47905 D9 1.58497 -0.00091 -0.01506 -0.03515 -0.05019 1.53478 D10 -2.54648 -0.00138 -0.00929 -0.04743 -0.05658 -2.60307 D11 2.76944 -0.00015 -0.02204 0.05501 0.03300 2.80244 D12 0.72908 0.00003 -0.01744 0.05329 0.03588 0.76496 D13 -1.43737 0.00060 -0.02352 0.06005 0.03657 -1.40080 D14 0.64407 0.00056 -0.01688 0.05079 0.03393 0.67800 D15 -1.39629 0.00074 -0.01227 0.04906 0.03682 -1.35947 D16 2.72044 0.00131 -0.01835 0.05582 0.03750 2.75795 D17 -1.35802 -0.00044 -0.01520 0.03583 0.02057 -1.33745 D18 2.88481 -0.00026 -0.01059 0.03411 0.02346 2.90826 D19 0.71836 0.00031 -0.01667 0.04086 0.02414 0.74250 D20 -0.89281 -0.00022 -0.08255 0.13084 0.04837 -0.84444 D21 2.22939 0.00100 -0.02108 0.09575 0.07461 2.30400 D22 1.18602 -0.00111 -0.08830 0.13097 0.04272 1.22874 D23 -1.97497 0.00011 -0.02684 0.09588 0.06896 -1.90601 D24 -3.05256 0.00004 -0.08799 0.13463 0.04671 -3.00585 D25 0.06964 0.00125 -0.02653 0.09955 0.07295 0.14259 D26 -3.13614 -0.00102 -0.02179 0.06433 0.04244 -3.09370 D27 0.02404 -0.00141 -0.06019 0.16786 0.10756 0.13160 D28 -0.01469 0.00024 0.04196 0.02769 0.06975 0.05506 D29 -3.13769 -0.00015 0.00356 0.13122 0.13488 -3.00281 Item Value Threshold Converged? Maximum Force 0.021703 0.000450 NO RMS Force 0.003545 0.000300 NO Maximum Displacement 0.258733 0.001800 NO RMS Displacement 0.076522 0.001200 NO Predicted change in Energy=-2.522965D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.483568 -1.191648 -0.602713 2 1 0 1.746358 -2.121356 -0.141468 3 1 0 0.504743 -0.815383 -0.369151 4 6 0 2.345963 -0.459634 -1.284716 5 1 0 2.040363 0.494269 -1.678019 6 6 0 3.774257 -0.834902 -1.613337 7 1 0 4.055977 -0.347484 -2.540169 8 1 0 4.432130 -0.433482 -0.846504 9 6 0 4.026983 -2.354637 -1.758724 10 1 0 4.950579 -2.477012 -2.317471 11 1 0 3.230965 -2.807855 -2.338270 12 6 0 4.184216 -3.063666 -0.437946 13 1 0 4.865773 -2.591415 0.249968 14 6 0 3.569709 -4.179893 -0.096807 15 1 0 3.690246 -4.613426 0.876129 16 1 0 2.981771 -4.747762 -0.795814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070590 0.000000 3 H 1.074348 1.816318 0.000000 4 C 1.320870 2.104248 2.086841 0.000000 5 H 2.075722 3.047773 2.405504 1.076109 0.000000 6 C 2.529009 2.816688 3.498299 1.512892 2.185697 7 H 3.329209 3.772893 4.188497 2.124356 2.348308 8 H 3.054222 3.249518 3.974680 2.131856 2.696793 9 C 3.026197 2.805563 4.087344 2.577120 3.474110 10 H 4.075871 3.889538 5.130537 3.452597 4.207941 11 H 2.945791 2.738846 3.908920 2.721645 3.571763 12 C 3.290152 2.630399 4.312543 3.298056 4.335065 13 H 3.758421 3.178825 4.749335 3.639944 4.606683 14 C 3.679339 2.750305 4.559398 4.092555 5.165939 15 H 4.331855 3.320334 5.111093 4.871379 5.944269 16 H 3.863658 2.975302 4.667045 4.362490 5.398465 6 7 8 9 10 6 C 0.000000 7 H 1.084416 0.000000 8 H 1.087184 1.737063 0.000000 9 C 1.547450 2.154103 2.164977 0.000000 10 H 2.139173 2.320517 2.570710 1.086372 0.000000 11 H 2.170999 2.602851 3.050544 1.083940 1.751274 12 C 2.552841 3.437067 2.673247 1.507282 2.112840 13 H 2.783640 3.670948 2.459060 2.189630 2.571386 14 C 3.678405 4.570977 3.916811 2.510503 3.120569 15 H 4.525676 5.477509 4.581461 3.486828 4.043734 16 H 4.075150 4.853776 4.551827 2.783291 3.368671 11 12 13 14 15 11 H 0.000000 12 C 2.141346 0.000000 13 H 3.068945 1.077389 0.000000 14 C 2.649791 1.319074 2.079254 0.000000 15 H 3.715291 2.091065 2.421254 1.071954 0.000000 16 H 2.490885 2.100029 3.048435 1.075526 1.820818 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 1.376727 1.411711 -0.049943 2 1 0 0.342384 1.671821 0.043012 3 1 0 2.063258 2.237033 -0.091666 4 6 0 1.815545 0.169272 0.042137 5 1 0 2.872783 -0.026399 -0.002265 6 6 0 0.962638 -1.072026 0.185564 7 1 0 1.492316 -1.909126 -0.255644 8 1 0 0.850508 -1.305591 1.241426 9 6 0 -0.436909 -0.974565 -0.467406 10 1 0 -0.800030 -1.988866 -0.607199 11 1 0 -0.356666 -0.517393 -1.446936 12 6 0 -1.440660 -0.232838 0.377713 13 1 0 -1.481939 -0.544756 1.408136 14 6 0 -2.237953 0.724976 -0.054575 15 1 0 -2.901803 1.245362 0.606928 16 1 0 -2.317136 0.978741 -1.096731 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6639211 2.4549367 1.8714760 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.2186263690 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999848 0.006142 -0.003465 -0.015943 Ang= 2.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723567. 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. SCF Done: E(RHF) = -231.685716316 A.U. after 11 cycles NFock= 11 Conv=0.96D-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 0.003877579 0.009908477 0.007518166 2 1 0.000001971 -0.001483125 -0.004487144 3 1 -0.001401599 -0.000918686 -0.004055813 4 6 -0.004842962 -0.004455469 -0.001123963 5 1 -0.001698084 0.000740037 0.002290676 6 6 -0.000535915 -0.001862787 0.000384025 7 1 -0.000785746 -0.000271835 -0.000651431 8 1 0.000954959 0.000249776 -0.000124634 9 6 0.005223622 -0.002707280 -0.003328197 10 1 0.001063859 -0.000473403 -0.001038827 11 1 0.000365282 0.000981763 0.000260994 12 6 -0.003710108 -0.001403826 0.002366716 13 1 -0.003321756 0.001001086 0.002300265 14 6 0.007868838 -0.002368775 -0.002410926 15 1 0.002215271 -0.001583290 0.000504479 16 1 -0.005275210 0.004647336 0.001595614 ------------------------------------------------------------------- Cartesian Forces: Max 0.009908477 RMS 0.003200019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007711257 RMS 0.002349044 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -8.98D-06 DEPred=-2.52D-03 R= 3.56D-03 Trust test= 3.56D-03 RLast= 4.18D-01 DXMaxT set to 4.66D-01 ITU= -1 0 0 -1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.00238 0.00239 0.00291 0.00385 Eigenvalues --- 0.00629 0.02324 0.03239 0.03809 0.03996 Eigenvalues --- 0.05224 0.05307 0.05399 0.09285 0.09608 Eigenvalues --- 0.12558 0.12879 0.13034 0.15669 0.15977 Eigenvalues --- 0.16009 0.16039 0.16696 0.20299 0.22001 Eigenvalues --- 0.22098 0.23668 0.26227 0.28313 0.28551 Eigenvalues --- 0.34340 0.36895 0.37104 0.37148 0.37213 Eigenvalues --- 0.37216 0.37229 0.37231 0.37232 0.37236 Eigenvalues --- 0.39021 0.56165 RFO step: Lambda=-5.13196332D-03 EMin= 1.98879821D-03 Quartic linear search produced a step of -0.49838. Iteration 1 RMS(Cart)= 0.07476397 RMS(Int)= 0.03869994 Iteration 2 RMS(Cart)= 0.04014952 RMS(Int)= 0.00512259 Iteration 3 RMS(Cart)= 0.00488258 RMS(Int)= 0.00151690 Iteration 4 RMS(Cart)= 0.00007400 RMS(Int)= 0.00151521 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00151521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02312 -0.00064 -0.00197 0.00570 0.00372 2.02684 R2 2.03022 0.00007 0.00163 -0.00972 -0.00809 2.02213 R3 2.49608 -0.00631 -0.01015 0.03253 0.02238 2.51846 R4 2.03355 0.00030 0.00001 -0.00063 -0.00063 2.03293 R5 2.85895 0.00481 0.01322 -0.03561 -0.02238 2.83657 R6 2.04925 0.00023 0.00061 -0.00114 -0.00053 2.04872 R7 2.05448 0.00058 0.00023 -0.00053 -0.00030 2.05418 R8 2.92426 0.00257 0.01241 -0.02865 -0.01624 2.90802 R9 2.05295 0.00149 0.00124 -0.00062 0.00063 2.05357 R10 2.04835 -0.00082 -0.00231 0.00553 0.00322 2.05157 R11 2.84835 0.00345 0.00645 -0.00921 -0.00276 2.84559 R12 2.03597 -0.00019 -0.00048 -0.00107 -0.00154 2.03443 R13 2.49269 -0.00291 0.01344 -0.07463 -0.06119 2.43150 R14 2.02570 0.00135 0.00287 -0.00674 -0.00387 2.02183 R15 2.03245 -0.00061 -0.00155 0.00042 -0.00114 2.03131 A1 2.01985 0.00177 0.00525 0.00548 0.01482 2.03467 A2 2.14534 -0.00101 -0.00431 -0.02685 -0.02709 2.11825 A3 2.10948 0.00008 -0.00044 0.01618 0.01981 2.12929 A4 2.08812 -0.00432 -0.01431 0.01448 -0.00146 2.08666 A5 2.20319 0.00384 0.00661 0.01368 0.01869 2.22188 A6 1.99171 0.00049 0.00739 -0.02614 -0.02034 1.97137 A7 1.89591 -0.00317 -0.00684 -0.00001 -0.00687 1.88905 A8 1.90338 -0.00146 -0.00111 -0.00133 -0.00247 1.90091 A9 2.00226 0.00771 0.01818 -0.01522 0.00294 2.00520 A10 1.85426 0.00109 -0.00076 0.00125 0.00055 1.85480 A11 1.89515 -0.00174 -0.00403 0.00209 -0.00195 1.89320 A12 1.90716 -0.00287 -0.00687 0.01430 0.00749 1.91465 A13 1.87318 -0.00007 0.00282 -0.01877 -0.01595 1.85723 A14 1.91870 -0.00099 -0.00285 0.00764 0.00478 1.92348 A15 1.97870 0.00127 0.00463 -0.00727 -0.00265 1.97605 A16 1.87785 0.00011 0.00116 -0.00640 -0.00529 1.87256 A17 1.88495 -0.00059 -0.00520 0.01753 0.01231 1.89726 A18 1.92669 0.00022 -0.00064 0.00664 0.00597 1.93267 A19 2.00347 0.00095 0.00342 -0.00342 -0.00122 2.00225 A20 2.18473 0.00091 0.00247 0.00061 0.00187 2.18660 A21 2.09497 -0.00186 -0.00596 0.00218 -0.00498 2.08999 A22 2.12302 0.00025 0.00358 -0.01066 -0.01265 2.11038 A23 2.13339 -0.00088 -0.00735 0.01590 0.00298 2.13637 A24 2.02397 0.00090 0.00510 0.00664 0.00614 2.03010 D1 -3.07957 -0.00345 -0.05412 0.06406 0.01019 -3.06939 D2 0.08282 -0.00395 -0.04201 -0.06195 -0.10404 -0.02122 D3 -0.08388 0.00391 0.08651 0.02037 0.10697 0.02309 D4 3.07852 0.00340 0.09863 -0.10564 -0.00726 3.07126 D5 2.64274 0.00011 0.01812 -0.04101 -0.02304 2.61970 D6 -1.62662 -0.00110 0.01298 -0.04025 -0.02739 -1.65401 D7 0.51871 -0.00051 0.01617 -0.03335 -0.01738 0.50134 D8 -0.47905 -0.00032 0.03014 -0.16141 -0.13109 -0.61014 D9 1.53478 -0.00153 0.02501 -0.16064 -0.13544 1.39934 D10 -2.60307 -0.00094 0.02820 -0.15374 -0.12543 -2.72850 D11 2.80244 -0.00083 -0.01644 0.00419 -0.01228 2.79016 D12 0.76496 -0.00039 -0.01788 0.01831 0.00041 0.76537 D13 -1.40080 -0.00084 -0.01823 0.00906 -0.00918 -1.40998 D14 0.67800 -0.00067 -0.01691 0.01299 -0.00393 0.67407 D15 -1.35947 -0.00023 -0.01835 0.02712 0.00875 -1.35072 D16 2.75795 -0.00068 -0.01869 0.01786 -0.00084 2.75711 D17 -1.33745 0.00053 -0.01025 0.00265 -0.00756 -1.34501 D18 2.90826 0.00097 -0.01169 0.01678 0.00512 2.91339 D19 0.74250 0.00052 -0.01203 0.00753 -0.00447 0.73803 D20 -0.84444 -0.00038 -0.02411 0.00134 -0.02281 -0.86725 D21 2.30400 0.00028 -0.03719 0.10837 0.07124 2.37524 D22 1.22874 -0.00008 -0.02129 -0.01473 -0.03610 1.19265 D23 -1.90601 0.00057 -0.03437 0.09229 0.05795 -1.84805 D24 -3.00585 -0.00018 -0.02328 -0.00845 -0.03177 -3.03761 D25 0.14259 0.00048 -0.03636 0.09858 0.06228 0.20487 D26 -3.09370 -0.00244 -0.02115 -0.23599 -0.25730 2.93218 D27 0.13160 -0.00644 -0.05361 -0.41307 -0.46627 -0.33467 D28 0.05506 -0.00176 -0.03476 -0.12373 -0.15890 -0.10384 D29 -3.00281 -0.00576 -0.06722 -0.30082 -0.36787 2.91250 Item Value Threshold Converged? Maximum Force 0.007711 0.000450 NO RMS Force 0.002349 0.000300 NO Maximum Displacement 0.449997 0.001800 NO RMS Displacement 0.106101 0.001200 NO Predicted change in Energy=-4.947299D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.445762 -1.190185 -0.641122 2 1 0 1.675922 -2.169136 -0.268207 3 1 0 0.471699 -0.808800 -0.415750 4 6 0 2.350583 -0.469570 -1.303040 5 1 0 2.110984 0.534504 -1.605900 6 6 0 3.770139 -0.850054 -1.608383 7 1 0 4.057438 -0.370868 -2.537466 8 1 0 4.418637 -0.437552 -0.839673 9 6 0 4.020876 -2.362461 -1.741932 10 1 0 4.946880 -2.472066 -2.299990 11 1 0 3.233121 -2.822659 -2.330391 12 6 0 4.171280 -3.058734 -0.415251 13 1 0 4.866367 -2.592313 0.261739 14 6 0 3.629117 -4.182187 -0.099833 15 1 0 3.928374 -4.708505 0.782286 16 1 0 2.786419 -4.584701 -0.632099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072560 0.000000 3 H 1.070068 1.822755 0.000000 4 C 1.332713 2.101088 2.105366 0.000000 5 H 2.085155 3.047683 2.430674 1.075778 0.000000 6 C 2.540475 2.814568 3.507675 1.501047 2.160973 7 H 3.329903 3.748990 4.189390 2.108768 2.340128 8 H 3.073088 3.293546 3.986961 2.119571 2.618637 9 C 3.035989 2.776338 4.095031 2.562331 3.472550 10 H 4.080796 3.862522 5.132646 3.427047 4.190887 11 H 2.951822 2.665439 3.917515 2.715022 3.613118 12 C 3.312241 2.653265 4.330023 3.287381 4.309736 13 H 3.805478 3.261727 4.790931 3.644687 4.566968 14 C 3.743276 2.809928 4.631289 4.106809 5.178817 15 H 4.535199 3.553234 5.347110 4.980620 6.041149 16 H 3.649682 2.683389 4.434203 4.192184 5.254594 6 7 8 9 10 6 C 0.000000 7 H 1.084138 0.000000 8 H 1.087025 1.737071 0.000000 9 C 1.538856 2.144913 2.162767 0.000000 10 H 2.119896 2.294022 2.559456 1.086703 0.000000 11 H 2.168145 2.594929 3.052282 1.085645 1.749517 12 C 2.542193 3.426570 2.666817 1.505822 2.120843 13 H 2.781104 3.663978 2.461009 2.186867 2.565813 14 C 3.660427 4.544411 3.897820 2.482211 3.082484 15 H 4.541804 5.463745 4.594795 3.447341 3.942010 16 H 3.983519 4.796071 4.461621 2.773800 3.451475 11 12 13 14 15 11 H 0.000000 12 C 2.145608 0.000000 13 H 3.072408 1.076574 0.000000 14 C 2.642068 1.286692 2.046759 0.000000 15 H 3.705206 2.053008 2.372565 1.069906 0.000000 16 H 2.487675 2.072061 3.015749 1.074926 1.822052 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 1.428095 1.402410 -0.039524 2 1 0 0.389979 1.671290 -0.059628 3 1 0 2.131794 2.208403 -0.054615 4 6 0 1.813448 0.130134 0.055013 5 1 0 2.860358 -0.102323 0.140110 6 6 0 0.933769 -1.080665 0.170224 7 1 0 1.447651 -1.918159 -0.287907 8 1 0 0.817189 -1.332793 1.221159 9 6 0 -0.450919 -0.940021 -0.486234 10 1 0 -0.817549 -1.949978 -0.649010 11 1 0 -0.358131 -0.469551 -1.460233 12 6 0 -1.442076 -0.198863 0.371549 13 1 0 -1.510240 -0.550368 1.386837 14 6 0 -2.250817 0.711256 -0.044621 15 1 0 -3.052364 1.058592 0.573099 16 1 0 -2.097677 1.239385 -0.968252 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7737957 2.4340944 1.8681081 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.8328274584 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 -0.009545 0.003102 0.007002 Ang= -1.40 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723498. 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. SCF Done: E(RHF) = -231.681434753 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0012 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 0.018739572 0.007710674 -0.009578915 2 1 -0.001677547 0.000639512 -0.001438157 3 1 -0.002037818 0.001817856 -0.001725958 4 6 -0.017964135 -0.001215518 0.016909320 5 1 -0.004917291 0.000004912 -0.000378316 6 6 0.000182048 -0.002540898 -0.005340619 7 1 -0.000060061 0.000886761 -0.000906584 8 1 0.001140317 0.000055083 0.000150703 9 6 -0.004613280 0.006024454 0.000799989 10 1 0.001463056 -0.004812463 0.002536233 11 1 0.000578850 0.001147209 0.000844893 12 6 0.026512804 0.031705367 -0.015689533 13 1 0.005575593 -0.002468318 -0.002227120 14 6 -0.026166379 -0.031271126 0.018129592 15 1 -0.004654294 -0.000498647 0.005532585 16 1 0.007898566 -0.007184859 -0.007618113 ------------------------------------------------------------------- Cartesian Forces: Max 0.031705367 RMS 0.010699571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047604096 RMS 0.007232795 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 12 11 DE= 4.28D-03 DEPred=-4.95D-03 R=-8.65D-01 Trust test=-8.65D-01 RLast= 7.37D-01 DXMaxT set to 2.33D-01 ITU= -1 -1 0 0 -1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00202 0.00236 0.00255 0.00297 0.00356 Eigenvalues --- 0.02121 0.02828 0.03628 0.03742 0.04000 Eigenvalues --- 0.04637 0.05235 0.05368 0.09351 0.09632 Eigenvalues --- 0.12300 0.12879 0.13020 0.15646 0.15974 Eigenvalues --- 0.15997 0.16008 0.16671 0.20254 0.21810 Eigenvalues --- 0.22052 0.24959 0.26296 0.28334 0.28432 Eigenvalues --- 0.31952 0.36913 0.37123 0.37144 0.37211 Eigenvalues --- 0.37215 0.37229 0.37231 0.37235 0.37238 Eigenvalues --- 0.38004 0.66469 RFO step: Lambda=-3.52028063D-03 EMin= 2.02494521D-03 Quartic linear search produced a step of -0.68014. Iteration 1 RMS(Cart)= 0.07814773 RMS(Int)= 0.01328011 Iteration 2 RMS(Cart)= 0.01424773 RMS(Int)= 0.00064715 Iteration 3 RMS(Cart)= 0.00044751 RMS(Int)= 0.00044099 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00044099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02684 -0.00144 -0.00253 0.00085 -0.00168 2.02516 R2 2.02213 0.00214 0.00550 0.00252 0.00802 2.03015 R3 2.51846 -0.02203 -0.01522 -0.03158 -0.04680 2.47166 R4 2.03293 0.00121 0.00043 0.00432 0.00475 2.03768 R5 2.83657 0.01047 0.01522 0.02794 0.04316 2.87973 R6 2.04872 0.00115 0.00036 0.00242 0.00277 2.05150 R7 2.05418 0.00081 0.00020 0.00373 0.00394 2.05812 R8 2.90802 0.00811 0.01104 0.02327 0.03432 2.94233 R9 2.05357 0.00043 -0.00043 0.00536 0.00493 2.05850 R10 2.05157 -0.00136 -0.00219 -0.00405 -0.00624 2.04533 R11 2.84559 0.00376 0.00188 0.01772 0.01960 2.86519 R12 2.03443 0.00113 0.00105 0.00139 0.00243 2.03686 R13 2.43150 0.04760 0.04162 0.02109 0.06271 2.49421 R14 2.02183 0.00350 0.00263 0.00802 0.01066 2.03249 R15 2.03131 0.00027 0.00077 -0.00129 -0.00052 2.03079 A1 2.03467 0.00064 -0.01008 0.01465 0.00367 2.03834 A2 2.11825 0.00261 0.01842 -0.00102 0.01651 2.13476 A3 2.12929 -0.00315 -0.01347 -0.00651 -0.02088 2.10841 A4 2.08666 -0.00391 0.00099 -0.03586 -0.03426 2.05240 A5 2.22188 -0.00088 -0.01271 0.01222 0.00013 2.22201 A6 1.97137 0.00494 0.01384 0.02255 0.03702 2.00839 A7 1.88905 -0.00256 0.00467 -0.01942 -0.01485 1.87420 A8 1.90091 -0.00171 0.00168 -0.00067 0.00121 1.90212 A9 2.00520 0.00711 -0.00200 0.04217 0.04019 2.04539 A10 1.85480 0.00077 -0.00037 -0.00169 -0.00221 1.85260 A11 1.89320 -0.00090 0.00133 -0.00419 -0.00293 1.89027 A12 1.91465 -0.00312 -0.00510 -0.01931 -0.02453 1.89013 A13 1.85723 0.00251 0.01085 0.01052 0.02144 1.87868 A14 1.92348 -0.00282 -0.00325 -0.01190 -0.01506 1.90842 A15 1.97605 0.00633 0.00180 0.01312 0.01492 1.99097 A16 1.87256 0.00079 0.00360 0.00269 0.00630 1.87885 A17 1.89726 -0.00578 -0.00837 -0.01158 -0.02013 1.87712 A18 1.93267 -0.00122 -0.00406 -0.00283 -0.00688 1.92579 A19 2.00225 -0.00070 0.00083 0.01388 0.01431 2.01656 A20 2.18660 0.00149 -0.00127 0.00681 0.00513 2.19174 A21 2.08999 -0.00066 0.00339 -0.01810 -0.01512 2.07487 A22 2.11038 0.00254 0.00860 0.00753 0.01752 2.12790 A23 2.13637 0.00019 -0.00203 -0.01154 -0.01218 2.12419 A24 2.03010 -0.00207 -0.00417 0.00370 0.00092 2.03102 D1 -3.06939 -0.00248 -0.00693 -0.11255 -0.11900 3.09480 D2 -0.02122 -0.00009 0.07076 -0.12722 -0.05688 -0.07810 D3 0.02309 0.00010 -0.07275 0.06685 -0.00547 0.01762 D4 3.07126 0.00249 0.00494 0.05218 0.05665 3.12790 D5 2.61970 -0.00052 0.01567 -0.11024 -0.09491 2.52478 D6 -1.65401 -0.00188 0.01863 -0.12294 -0.10472 -1.75873 D7 0.50134 -0.00221 0.01182 -0.11859 -0.10694 0.39440 D8 -0.61014 0.00136 0.08916 -0.12673 -0.03730 -0.64744 D9 1.39934 0.00000 0.09212 -0.13943 -0.04711 1.35223 D10 -2.72850 -0.00033 0.08531 -0.13508 -0.04933 -2.77782 D11 2.79016 0.00116 0.00835 0.01621 0.02460 2.81476 D12 0.76537 0.00027 -0.00028 0.01325 0.01312 0.77850 D13 -1.40998 -0.00065 0.00625 0.01646 0.02291 -1.38708 D14 0.67407 0.00036 0.00268 0.01606 0.01865 0.69272 D15 -1.35072 -0.00054 -0.00595 0.01310 0.00717 -1.34355 D16 2.75711 -0.00145 0.00057 0.01631 0.01695 2.77406 D17 -1.34501 0.00163 0.00514 0.03089 0.03581 -1.30920 D18 2.91339 0.00074 -0.00348 0.02794 0.02434 2.93772 D19 0.73803 -0.00017 0.00304 0.03114 0.03412 0.77215 D20 -0.86725 0.00021 0.01551 0.02401 0.03991 -0.82734 D21 2.37524 -0.00128 -0.04845 -0.00494 -0.05366 2.32158 D22 1.19265 0.00337 0.02455 0.03746 0.06224 1.25489 D23 -1.84805 0.00188 -0.03942 0.00851 -0.03133 -1.87938 D24 -3.03761 0.00014 0.02161 0.03208 0.05406 -2.98355 D25 0.20487 -0.00136 -0.04236 0.00314 -0.03951 0.16536 D26 2.93218 0.00582 0.17500 -0.00051 0.17400 3.10618 D27 -0.33467 0.01210 0.31713 -0.00326 0.31340 -0.02126 D28 -0.10384 0.00425 0.10808 -0.03258 0.07596 -0.02787 D29 2.91250 0.01052 0.25021 -0.03532 0.21537 3.12787 Item Value Threshold Converged? Maximum Force 0.047604 0.000450 NO RMS Force 0.007233 0.000300 NO Maximum Displacement 0.324130 0.001800 NO RMS Displacement 0.086779 0.001200 NO Predicted change in Energy=-3.279417D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429620 -1.136402 -0.641999 2 1 0 1.583548 -2.166777 -0.390783 3 1 0 0.462346 -0.723760 -0.422337 4 6 0 2.339993 -0.421797 -1.251328 5 1 0 2.088247 0.595030 -1.507060 6 6 0 3.756006 -0.848464 -1.618881 7 1 0 4.000918 -0.378079 -2.566138 8 1 0 4.450887 -0.437313 -0.887954 9 6 0 4.028237 -2.376160 -1.746677 10 1 0 4.944638 -2.501158 -2.322168 11 1 0 3.224396 -2.838082 -2.305183 12 6 0 4.221843 -3.083048 -0.419399 13 1 0 4.896183 -2.601205 0.269715 14 6 0 3.647075 -4.216120 -0.061815 15 1 0 3.851718 -4.683553 0.884982 16 1 0 2.957941 -4.728397 -0.707986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071670 0.000000 3 H 1.074311 1.827673 0.000000 4 C 1.307945 2.087511 2.074600 0.000000 5 H 2.044499 3.021320 2.357835 1.078291 0.000000 6 C 2.539543 2.822366 3.506489 1.523887 2.208528 7 H 3.299839 3.711508 4.151731 2.118799 2.393094 8 H 3.110831 3.385242 4.025831 2.141998 2.651621 9 C 3.083849 2.803355 4.147275 2.629653 3.556536 10 H 4.128059 3.890884 5.182610 3.500659 4.290658 11 H 2.980456 2.609207 3.955299 2.780506 3.703254 12 C 3.411084 2.793023 4.438476 3.363885 4.389020 13 H 3.872200 3.405663 4.864427 3.687479 4.610570 14 C 3.839060 2.926803 4.740154 4.185725 5.259833 15 H 4.558565 3.620267 5.373722 5.001169 6.057651 16 H 3.904171 2.924290 4.727231 4.384505 5.452867 6 7 8 9 10 6 C 0.000000 7 H 1.085606 0.000000 8 H 1.089109 1.738472 0.000000 9 C 1.557016 2.159767 2.162213 0.000000 10 H 2.153801 2.336149 2.561291 1.089313 0.000000 11 H 2.170761 2.592817 3.045736 1.082341 1.753008 12 C 2.578591 3.460370 2.696650 1.516194 2.116969 13 H 2.817606 3.712931 2.494176 2.206766 2.594266 14 C 3.711796 4.596455 3.950696 2.523786 3.119929 15 H 4.581092 5.519928 4.640351 3.504405 4.030277 16 H 4.064544 4.844151 4.546941 2.785217 3.393102 11 12 13 14 15 11 H 0.000000 12 C 2.147346 0.000000 13 H 3.079137 1.077861 0.000000 14 C 2.666524 1.319877 2.068364 0.000000 15 H 3.738509 2.097622 2.409488 1.075545 0.000000 16 H 2.489041 2.094732 3.039347 1.074650 1.827128 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 1.501671 1.379245 -0.057469 2 1 0 0.485418 1.674940 -0.225606 3 1 0 2.241690 2.157841 -0.074926 4 6 0 1.849914 0.127454 0.092414 5 1 0 2.899510 -0.087918 0.213554 6 6 0 0.930278 -1.086055 0.154858 7 1 0 1.445350 -1.908721 -0.331417 8 1 0 0.803189 -1.381087 1.195513 9 6 0 -0.480388 -0.943619 -0.488594 10 1 0 -0.866973 -1.947157 -0.661995 11 1 0 -0.388042 -0.456706 -1.450805 12 6 0 -1.484686 -0.210333 0.378885 13 1 0 -1.531871 -0.530401 1.407046 14 6 0 -2.286509 0.757132 -0.025054 15 1 0 -3.001071 1.216235 0.634812 16 1 0 -2.268873 1.120027 -1.036423 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7326840 2.3258878 1.8048489 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4696885532 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 -0.007256 0.001489 0.013825 Ang= -1.80 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.002461 -0.001642 0.006856 Ang= 0.86 deg. Keep R1 ints in memory in canonical form, NReq=4723393. 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. SCF Done: E(RHF) = -231.687435500 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0020 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 -0.008864349 -0.010544693 -0.001631039 2 1 0.000516781 0.001030437 0.003659985 3 1 0.000342153 -0.000757707 0.000938228 4 6 0.010109423 0.005504824 -0.001350320 5 1 0.004190240 0.000237306 0.000165162 6 6 -0.000363293 -0.000669756 -0.000799156 7 1 0.000506677 -0.000881606 -0.000411718 8 1 -0.001315222 0.001249612 -0.000585005 9 6 -0.001969988 0.001522858 0.002498730 10 1 -0.001415264 0.001097724 0.000324421 11 1 -0.000182736 -0.001176444 -0.000737660 12 6 -0.003937535 0.000117519 0.003227467 13 1 0.000839304 0.000162188 -0.001667292 14 6 0.002215200 0.002142687 -0.002297736 15 1 -0.000666145 0.001451661 -0.001251985 16 1 -0.000005248 -0.000486609 -0.000082080 ------------------------------------------------------------------- Cartesian Forces: Max 0.010544693 RMS 0.003003649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012566499 RMS 0.002559085 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 12 11 13 DE= -1.72D-03 DEPred=-3.28D-03 R= 5.24D-01 TightC=F SS= 1.41D+00 RLast= 5.14D-01 DXNew= 3.9193D-01 1.5434D+00 Trust test= 5.24D-01 RLast= 5.14D-01 DXMaxT set to 3.92D-01 ITU= 1 -1 -1 0 0 -1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00109 0.00236 0.00297 0.00311 0.00486 Eigenvalues --- 0.02310 0.03226 0.03686 0.03992 0.04310 Eigenvalues --- 0.05188 0.05319 0.05491 0.09500 0.10007 Eigenvalues --- 0.12645 0.13086 0.13733 0.15796 0.15966 Eigenvalues --- 0.16005 0.16209 0.16766 0.20311 0.21824 Eigenvalues --- 0.22017 0.25073 0.26334 0.28179 0.28615 Eigenvalues --- 0.36892 0.36948 0.37111 0.37196 0.37214 Eigenvalues --- 0.37223 0.37228 0.37233 0.37235 0.37557 Eigenvalues --- 0.45992 0.68232 RFO step: Lambda=-1.42286432D-03 EMin= 1.08543890D-03 Quartic linear search produced a step of -0.28557. Iteration 1 RMS(Cart)= 0.06985801 RMS(Int)= 0.00365029 Iteration 2 RMS(Cart)= 0.00642420 RMS(Int)= 0.00094539 Iteration 3 RMS(Cart)= 0.00003319 RMS(Int)= 0.00094514 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00094514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02516 -0.00006 -0.00058 0.00138 0.00079 2.02596 R2 2.03015 -0.00041 0.00002 -0.00165 -0.00163 2.02853 R3 2.47166 0.01257 0.00697 0.00597 0.01295 2.48461 R4 2.03768 -0.00079 -0.00118 0.00070 -0.00047 2.03720 R5 2.87973 -0.00669 -0.00593 -0.00383 -0.00977 2.86996 R6 2.05150 0.00009 -0.00064 0.00109 0.00045 2.05195 R7 2.05812 -0.00076 -0.00104 0.00100 -0.00004 2.05808 R8 2.94233 -0.00564 -0.00516 -0.00773 -0.01289 2.92944 R9 2.05850 -0.00149 -0.00159 0.00101 -0.00058 2.05792 R10 2.04533 0.00102 0.00086 0.00063 0.00149 2.04682 R11 2.86519 -0.00359 -0.00481 0.00088 -0.00393 2.86126 R12 2.03686 -0.00047 -0.00025 -0.00048 -0.00073 2.03613 R13 2.49421 -0.00432 -0.00043 -0.01788 -0.01832 2.47589 R14 2.03249 -0.00186 -0.00194 0.00012 -0.00182 2.03067 R15 2.03079 0.00028 0.00047 -0.00024 0.00023 2.03103 A1 2.03834 -0.00123 -0.00528 0.00566 0.00117 2.03951 A2 2.13476 0.00072 0.00302 -0.00621 -0.00240 2.13236 A3 2.10841 0.00071 0.00031 0.00169 0.00279 2.11119 A4 2.05240 0.00509 0.01020 0.00106 0.01074 2.06314 A5 2.22201 -0.00247 -0.00537 0.00338 -0.00251 2.21951 A6 2.00839 -0.00261 -0.00476 -0.00313 -0.00841 1.99999 A7 1.87420 0.00328 0.00620 -0.00073 0.00549 1.87969 A8 1.90212 0.00053 0.00036 -0.00306 -0.00270 1.89942 A9 2.04539 -0.00678 -0.01232 0.00235 -0.00997 2.03542 A10 1.85260 -0.00094 0.00047 -0.00073 -0.00023 1.85237 A11 1.89027 0.00102 0.00139 0.00209 0.00346 1.89373 A12 1.89013 0.00331 0.00486 -0.00015 0.00473 1.89486 A13 1.87868 -0.00038 -0.00157 0.00136 -0.00020 1.87847 A14 1.90842 0.00189 0.00294 0.00022 0.00316 1.91157 A15 1.99097 -0.00298 -0.00350 -0.00157 -0.00507 1.98590 A16 1.87885 -0.00055 -0.00029 -0.00234 -0.00263 1.87623 A17 1.87712 0.00197 0.00223 0.00194 0.00419 1.88131 A18 1.92579 0.00014 0.00026 0.00035 0.00060 1.92639 A19 2.01656 -0.00034 -0.00374 0.00461 -0.00119 2.01537 A20 2.19174 -0.00209 -0.00200 -0.00368 -0.00774 2.18400 A21 2.07487 0.00242 0.00574 -0.00167 0.00200 2.07687 A22 2.12790 -0.00069 -0.00139 -0.00211 -0.00736 2.12054 A23 2.12419 0.00065 0.00263 -0.00021 -0.00144 2.12275 A24 2.03102 0.00005 -0.00201 0.00453 -0.00139 2.02964 D1 3.09480 0.00306 0.03107 0.00938 0.04038 3.13518 D2 -0.07810 0.00336 0.04596 0.06347 0.10951 0.03141 D3 0.01762 -0.00079 -0.02898 -0.01260 -0.04166 -0.02405 D4 3.12790 -0.00049 -0.01410 0.04149 0.02746 -3.12782 D5 2.52478 -0.00119 0.03368 -0.22681 -0.19304 2.33175 D6 -1.75873 -0.00031 0.03773 -0.22958 -0.19180 -1.95052 D7 0.39440 -0.00047 0.03550 -0.23060 -0.19508 0.19932 D8 -0.64744 -0.00077 0.04809 -0.17382 -0.12575 -0.77320 D9 1.35223 0.00010 0.05213 -0.17659 -0.12452 1.22772 D10 -2.77782 -0.00006 0.04991 -0.17761 -0.12780 -2.90562 D11 2.81476 0.00087 -0.00352 0.04903 0.04550 2.86026 D12 0.77850 0.00073 -0.00386 0.05093 0.04705 0.82554 D13 -1.38708 0.00125 -0.00392 0.05144 0.04750 -1.33958 D14 0.69272 0.00047 -0.00420 0.04666 0.04247 0.73519 D15 -1.34355 0.00033 -0.00455 0.04856 0.04402 -1.29953 D16 2.77406 0.00085 -0.00460 0.04907 0.04447 2.81853 D17 -1.30920 -0.00066 -0.00807 0.04653 0.03847 -1.27072 D18 2.93772 -0.00080 -0.00841 0.04842 0.04002 2.97774 D19 0.77215 -0.00028 -0.00847 0.04893 0.04047 0.81262 D20 -0.82734 0.00022 -0.00488 0.00989 0.00509 -0.82225 D21 2.32158 0.00082 -0.00502 0.13116 0.12605 2.44762 D22 1.25489 -0.00073 -0.00747 0.01197 0.00460 1.25949 D23 -1.87938 -0.00012 -0.00760 0.13324 0.12555 -1.75383 D24 -2.98355 -0.00017 -0.00637 0.01049 0.00421 -2.97934 D25 0.16536 0.00043 -0.00650 0.13176 0.12516 0.29053 D26 3.10618 0.00031 0.02379 0.05889 0.08241 -3.09460 D27 -0.02126 -0.00008 0.04365 -0.13482 -0.09094 -0.11220 D28 -0.02787 0.00094 0.02368 0.18383 0.20729 0.17942 D29 3.12787 0.00056 0.04355 -0.00988 0.03395 -3.12137 Item Value Threshold Converged? Maximum Force 0.012566 0.000450 NO RMS Force 0.002559 0.000300 NO Maximum Displacement 0.287460 0.001800 NO RMS Displacement 0.069960 0.001200 NO Predicted change in Energy=-1.303956D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.416072 -1.157372 -0.700758 2 1 0 1.548604 -2.206467 -0.524098 3 1 0 0.463774 -0.737778 -0.437384 4 6 0 2.372772 -0.404700 -1.197651 5 1 0 2.167959 0.641954 -1.354943 6 6 0 3.758448 -0.849713 -1.631671 7 1 0 3.959656 -0.404154 -2.601232 8 1 0 4.493332 -0.428892 -0.946860 9 6 0 3.997023 -2.378046 -1.733543 10 1 0 4.903857 -2.532147 -2.316502 11 1 0 3.179306 -2.836725 -2.275873 12 6 0 4.187433 -3.056983 -0.393644 13 1 0 4.873518 -2.569826 0.279346 14 6 0 3.699662 -4.227905 -0.065613 15 1 0 3.835445 -4.636899 0.918773 16 1 0 3.026736 -4.759634 -0.713357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072090 0.000000 3 H 1.073451 1.827956 0.000000 4 C 1.314797 2.092676 2.081639 0.000000 5 H 2.056906 3.031074 2.376935 1.078041 0.000000 6 C 2.539286 2.819736 3.506241 1.518719 2.198022 7 H 3.263274 3.657321 4.124892 2.118547 2.420280 8 H 3.171873 3.465533 4.073366 2.135476 2.592412 9 C 3.036116 2.736230 4.105406 2.611411 3.550945 10 H 4.082313 3.817918 5.144432 3.490594 4.299377 11 H 2.900036 2.474900 3.893550 2.779893 3.737932 12 C 3.373912 2.775574 4.387056 3.312707 4.322557 13 H 3.861291 3.439855 4.828659 3.622572 4.506271 14 C 3.878965 2.987218 4.773905 4.202267 5.265359 15 H 4.536889 3.635727 5.330147 4.952795 5.984695 16 H 3.945971 2.956239 4.777055 4.430311 5.506930 6 7 8 9 10 6 C 0.000000 7 H 1.085844 0.000000 8 H 1.089087 1.738496 0.000000 9 C 1.550193 2.156509 2.159720 0.000000 10 H 2.147450 2.345408 2.543252 1.089007 0.000000 11 H 2.167630 2.575307 3.048048 1.083130 1.751712 12 C 2.566862 3.458732 2.703050 1.514113 2.118041 13 H 2.802527 3.717931 2.496341 2.203802 2.596299 14 C 3.724000 4.595436 3.979825 2.508465 3.064667 15 H 4.566561 5.506542 4.649809 3.487593 4.004809 16 H 4.082424 4.837831 4.578291 2.766622 3.324959 11 12 13 14 15 11 H 0.000000 12 C 2.146536 0.000000 13 H 3.077455 1.077474 0.000000 14 C 2.662969 1.310185 2.060621 0.000000 15 H 3.725172 2.083860 2.399845 1.074583 0.000000 16 H 2.482400 2.085294 3.031719 1.074773 1.825630 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 1.496671 1.374433 -0.103249 2 1 0 0.489659 1.652345 -0.344223 3 1 0 2.221971 2.164870 -0.065227 4 6 0 1.837121 0.130995 0.154910 5 1 0 2.869693 -0.077560 0.383975 6 6 0 0.936678 -1.091665 0.126405 7 1 0 1.458724 -1.873504 -0.416965 8 1 0 0.812952 -1.460863 1.143507 9 6 0 -0.466657 -0.906246 -0.505551 10 1 0 -0.867558 -1.896882 -0.714960 11 1 0 -0.372051 -0.386593 -1.451162 12 6 0 -1.451409 -0.189251 0.393738 13 1 0 -1.493303 -0.543453 1.410467 14 6 0 -2.322762 0.704801 -0.003754 15 1 0 -2.966791 1.209554 0.692794 16 1 0 -2.331152 1.073690 -1.013204 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8270595 2.3198999 1.8200344 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0657753057 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.004653 -0.001187 -0.002974 Ang= -0.65 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723351. 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. SCF Done: E(RHF) = -231.687462560 A.U. after 11 cycles NFock= 11 Conv=0.54D-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 0.000829724 -0.002684281 0.000873075 2 1 -0.000843258 0.000530191 0.000554937 3 1 -0.000284703 -0.000616245 -0.000033168 4 6 0.000712794 -0.000172964 -0.003357913 5 1 0.002614482 0.000034030 0.001352931 6 6 0.000361275 -0.000344329 0.001878058 7 1 -0.000114345 -0.000285605 -0.000527946 8 1 -0.000564720 0.000720500 -0.000667044 9 6 -0.000893397 0.001865205 0.001073663 10 1 -0.000981415 0.000855086 0.000357985 11 1 0.000152659 -0.000854686 -0.000496863 12 6 0.012416690 0.003720978 -0.006346600 13 1 -0.003728490 0.003471294 0.001113696 14 6 -0.016187321 -0.000937603 0.007925461 15 1 0.005037667 -0.003426330 -0.003017367 16 1 0.001472359 -0.001875241 -0.000682905 ------------------------------------------------------------------- Cartesian Forces: Max 0.016187321 RMS 0.003702955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010236635 RMS 0.002058148 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -2.71D-05 DEPred=-1.30D-03 R= 2.08D-02 Trust test= 2.08D-02 RLast= 5.48D-01 DXMaxT set to 1.96D-01 ITU= -1 1 -1 -1 0 0 -1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00137 0.00239 0.00300 0.00315 0.01801 Eigenvalues --- 0.02347 0.03091 0.03739 0.03958 0.04040 Eigenvalues --- 0.05168 0.05321 0.05596 0.09451 0.09866 Eigenvalues --- 0.11576 0.12952 0.13309 0.15602 0.15963 Eigenvalues --- 0.15988 0.16049 0.16640 0.20200 0.21649 Eigenvalues --- 0.22008 0.25076 0.26199 0.27652 0.28258 Eigenvalues --- 0.30334 0.36895 0.37098 0.37153 0.37206 Eigenvalues --- 0.37216 0.37228 0.37229 0.37237 0.37242 Eigenvalues --- 0.37799 0.71415 RFO step: Lambda=-3.85840531D-03 EMin= 1.36672743D-03 Quartic linear search produced a step of -0.49058. Iteration 1 RMS(Cart)= 0.06929805 RMS(Int)= 0.00883131 Iteration 2 RMS(Cart)= 0.00701935 RMS(Int)= 0.00252678 Iteration 3 RMS(Cart)= 0.00014382 RMS(Int)= 0.00252365 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00252365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02596 -0.00053 -0.00039 -0.00459 -0.00498 2.02097 R2 2.02853 0.00000 0.00080 -0.00266 -0.00187 2.02666 R3 2.48461 0.00233 -0.00635 0.03571 0.02935 2.51396 R4 2.03720 -0.00066 0.00023 -0.00651 -0.00628 2.03093 R5 2.86996 -0.00379 0.00479 -0.04835 -0.04356 2.82640 R6 2.05195 0.00033 -0.00022 0.00016 -0.00006 2.05189 R7 2.05808 -0.00052 0.00002 -0.00431 -0.00429 2.05378 R8 2.92944 -0.00319 0.00633 -0.04406 -0.03773 2.89171 R9 2.05792 -0.00113 0.00028 -0.00882 -0.00854 2.04939 R10 2.04682 0.00050 -0.00073 0.00785 0.00712 2.05394 R11 2.86126 -0.00144 0.00193 -0.02612 -0.02419 2.83707 R12 2.03613 -0.00011 0.00036 -0.00223 -0.00187 2.03426 R13 2.47589 0.01024 0.00899 0.00243 0.01141 2.48730 R14 2.03067 -0.00082 0.00089 -0.01164 -0.01075 2.01992 R15 2.03103 0.00042 -0.00011 0.00277 0.00266 2.03368 A1 2.03951 -0.00107 -0.00058 -0.02496 -0.02873 2.01078 A2 2.13236 0.00085 0.00118 0.01548 0.01351 2.14586 A3 2.11119 0.00022 -0.00137 0.00652 0.00199 2.11319 A4 2.06314 0.00271 -0.00527 0.05947 0.05444 2.11758 A5 2.21951 -0.00151 0.00123 -0.01304 -0.01157 2.20793 A6 1.99999 -0.00118 0.00412 -0.04676 -0.04241 1.95758 A7 1.87969 0.00165 -0.00270 0.02846 0.02569 1.90538 A8 1.89942 0.00046 0.00132 -0.00709 -0.00547 1.89395 A9 2.03542 -0.00391 0.00489 -0.05331 -0.04833 1.98709 A10 1.85237 -0.00057 0.00011 -0.00355 -0.00361 1.84876 A11 1.89373 0.00082 -0.00170 0.00383 0.00219 1.89592 A12 1.89486 0.00178 -0.00232 0.03529 0.03275 1.92761 A13 1.87847 -0.00014 0.00010 -0.02073 -0.02061 1.85787 A14 1.91157 0.00136 -0.00155 0.02737 0.02589 1.93746 A15 1.98590 -0.00225 0.00249 -0.01316 -0.01077 1.97513 A16 1.87623 -0.00044 0.00129 -0.01103 -0.00959 1.86663 A17 1.88131 0.00150 -0.00205 0.01088 0.00862 1.88993 A18 1.92639 0.00004 -0.00030 0.00540 0.00505 1.93144 A19 2.01537 -0.00116 0.00058 -0.02177 -0.02124 1.99413 A20 2.18400 -0.00052 0.00380 -0.00554 -0.00177 2.18223 A21 2.07687 0.00191 -0.00098 0.03020 0.02922 2.10609 A22 2.12054 0.00113 0.00361 0.00423 -0.00360 2.11694 A23 2.12275 0.00084 0.00071 0.03008 0.01935 2.14210 A24 2.02964 -0.00093 0.00068 -0.00424 -0.01512 2.01452 D1 3.13518 0.00076 -0.01981 0.13740 0.11776 -3.03025 D2 0.03141 -0.00018 -0.05372 0.14994 0.09559 0.12699 D3 -0.02405 0.00068 0.02044 -0.06906 -0.04798 -0.07203 D4 -3.12782 -0.00025 -0.01347 -0.05651 -0.07015 3.08521 D5 2.33175 -0.00008 0.09470 -0.09524 -0.00095 2.33080 D6 -1.95052 0.00035 0.09409 -0.08816 0.00546 -1.94507 D7 0.19932 0.00024 0.09570 -0.08594 0.00976 0.20908 D8 -0.77320 -0.00106 0.06169 -0.08504 -0.02316 -0.79636 D9 1.22772 -0.00064 0.06108 -0.07795 -0.01676 1.21096 D10 -2.90562 -0.00074 0.06269 -0.07573 -0.01245 -2.91807 D11 2.86026 0.00052 -0.02232 0.04554 0.02331 2.88358 D12 0.82554 0.00039 -0.02308 0.05556 0.03275 0.85829 D13 -1.33958 0.00092 -0.02330 0.03691 0.01387 -1.32571 D14 0.73519 0.00044 -0.02084 0.04239 0.02143 0.75662 D15 -1.29953 0.00031 -0.02160 0.05242 0.03087 -1.26866 D16 2.81853 0.00084 -0.02182 0.03377 0.01199 2.83052 D17 -1.27072 -0.00025 -0.01887 0.02603 0.00685 -1.26387 D18 2.97774 -0.00039 -0.01963 0.03606 0.01629 2.99403 D19 0.81262 0.00014 -0.01985 0.01741 -0.00259 0.81003 D20 -0.82225 0.00126 -0.00250 0.08354 0.08056 -0.74169 D21 2.44762 -0.00100 -0.06184 0.05487 -0.00645 2.44117 D22 1.25949 0.00073 -0.00226 0.05690 0.05410 1.31359 D23 -1.75383 -0.00153 -0.06159 0.02823 -0.03290 -1.78674 D24 -2.97934 0.00110 -0.00206 0.05296 0.05041 -2.92893 D25 0.29053 -0.00117 -0.06140 0.02429 -0.03659 0.25393 D26 -3.09460 -0.00477 -0.04043 -0.15784 -0.19685 2.99174 D27 -0.11220 0.00310 0.04461 0.07328 0.11789 0.00569 D28 0.17942 -0.00690 -0.10169 -0.18384 -0.28553 -0.10611 D29 -3.12137 0.00097 -0.01665 0.04729 0.02921 -3.09216 Item Value Threshold Converged? Maximum Force 0.010237 0.000450 NO RMS Force 0.002058 0.000300 NO Maximum Displacement 0.219732 0.001800 NO RMS Displacement 0.072178 0.001200 NO Predicted change in Energy=-2.827199D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.464896 -1.229664 -0.710566 2 1 0 1.644780 -2.251799 -0.452469 3 1 0 0.523244 -0.834680 -0.382761 4 6 0 2.404381 -0.434912 -1.216051 5 1 0 2.225155 0.613248 -1.371814 6 6 0 3.777888 -0.842361 -1.645563 7 1 0 3.991481 -0.407051 -2.617094 8 1 0 4.498031 -0.406005 -0.958426 9 6 0 3.974378 -2.357289 -1.734853 10 1 0 4.888607 -2.515787 -2.296261 11 1 0 3.170728 -2.821786 -2.300306 12 6 0 4.125911 -3.013316 -0.392985 13 1 0 4.757241 -2.475588 0.293376 14 6 0 3.593821 -4.167901 -0.052022 15 1 0 3.848402 -4.645994 0.869474 16 1 0 2.994654 -4.754402 -0.726689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069454 0.000000 3 H 1.072463 1.808570 0.000000 4 C 1.330330 2.112138 2.095916 0.000000 5 H 2.100373 3.064396 2.443609 1.074720 0.000000 6 C 2.524709 2.821372 3.491051 1.495666 2.145860 7 H 3.270348 3.687235 4.147744 2.117211 2.389903 8 H 3.152739 3.435694 4.039070 2.109639 2.525021 9 C 2.935678 2.661328 4.007096 2.535661 3.466362 10 H 3.986269 3.740544 5.054107 3.415885 4.211821 11 H 2.823471 2.463312 3.825538 2.731311 3.681801 12 C 3.219204 2.596047 4.210198 3.207689 4.209862 13 H 3.660569 3.208393 4.590912 3.461023 4.327265 14 C 3.687714 2.762348 4.544028 4.087167 5.145335 15 H 4.455215 3.512215 5.210651 4.916078 5.942889 16 H 3.842421 2.856638 4.646544 4.387014 5.460767 6 7 8 9 10 6 C 0.000000 7 H 1.085813 0.000000 8 H 1.086816 1.734293 0.000000 9 C 1.530225 2.140577 2.164384 0.000000 10 H 2.111270 2.313987 2.528543 1.084488 0.000000 11 H 2.171510 2.570006 3.065676 1.086898 1.744924 12 C 2.530438 3.428899 2.693746 1.501314 2.109905 13 H 2.717728 3.651859 2.432565 2.177288 2.593278 14 C 3.692217 4.569652 3.973792 2.501012 3.072875 15 H 4.560484 5.490471 4.662697 3.469375 3.954957 16 H 4.094124 4.844250 4.606778 2.778922 3.325960 11 12 13 14 15 11 H 0.000000 12 C 2.141712 0.000000 13 H 3.060075 1.076485 0.000000 14 C 2.654395 1.316223 2.082491 0.000000 15 H 3.719474 2.082415 2.422507 1.068897 0.000000 16 H 2.498455 2.102970 3.056180 1.076178 1.813387 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 1.336341 1.414536 -0.121128 2 1 0 0.299637 1.635144 -0.263635 3 1 0 1.978023 2.269753 -0.037321 4 6 0 1.786291 0.190190 0.140218 5 1 0 2.819227 0.013527 0.378665 6 6 0 0.985955 -1.073272 0.128273 7 1 0 1.532566 -1.836447 -0.417411 8 1 0 0.902211 -1.438426 1.148478 9 6 0 -0.400784 -0.921402 -0.500598 10 1 0 -0.763531 -1.925646 -0.690395 11 1 0 -0.339476 -0.419512 -1.462728 12 6 0 -1.383695 -0.227393 0.397279 13 1 0 -1.342436 -0.542832 1.425684 14 6 0 -2.271373 0.660643 0.002486 15 1 0 -3.031204 1.018031 0.663901 16 1 0 -2.371436 0.966599 -1.024421 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7918359 2.4733926 1.9087778 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5380261080 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999766 0.001540 -0.002191 -0.021486 Ang= 2.48 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723623. 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. SCF Done: E(RHF) = -231.685427094 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0015 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 0.013169664 0.017115596 0.005829573 2 1 0.000061681 -0.001286332 -0.006100196 3 1 -0.002273734 0.001552846 -0.004005052 4 6 -0.016515998 -0.005992493 0.003293270 5 1 -0.007489957 0.000947922 0.002743083 6 6 -0.000124453 -0.002443111 -0.002760689 7 1 -0.001744424 0.001058443 -0.000605485 8 1 0.002473866 -0.001486942 0.000479530 9 6 0.004290513 -0.002420438 -0.004851648 10 1 0.002985076 -0.003893151 -0.000219792 11 1 0.000889624 0.002961132 0.001117369 12 6 -0.000507473 -0.001752791 0.000628440 13 1 0.000309514 -0.002475710 0.002088382 14 6 0.010259380 -0.006447515 -0.003858411 15 1 -0.003972769 0.001056921 0.006200887 16 1 -0.001810510 0.003505624 0.000020739 ------------------------------------------------------------------- Cartesian Forces: Max 0.017115596 RMS 0.005210736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019747180 RMS 0.005050010 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 15 14 DE= 2.04D-03 DEPred=-2.83D-03 R=-7.20D-01 Trust test=-7.20D-01 RLast= 4.51D-01 DXMaxT set to 9.80D-02 ITU= -1 -1 1 -1 -1 0 0 -1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00141 0.00241 0.00314 0.00328 0.02186 Eigenvalues --- 0.02989 0.03422 0.03837 0.04017 0.04443 Eigenvalues --- 0.05214 0.05354 0.05642 0.09407 0.09511 Eigenvalues --- 0.12669 0.13043 0.13571 0.15855 0.15966 Eigenvalues --- 0.16033 0.16126 0.16751 0.20380 0.21970 Eigenvalues --- 0.22166 0.25447 0.26335 0.28152 0.28783 Eigenvalues --- 0.36636 0.36901 0.37109 0.37194 0.37214 Eigenvalues --- 0.37226 0.37228 0.37236 0.37238 0.37315 Eigenvalues --- 0.41075 0.69386 RFO step: Lambda=-1.48625812D-03 EMin= 1.41346068D-03 Quartic linear search produced a step of -0.64274. Iteration 1 RMS(Cart)= 0.07425657 RMS(Int)= 0.00523495 Iteration 2 RMS(Cart)= 0.00513700 RMS(Int)= 0.00117173 Iteration 3 RMS(Cart)= 0.00001549 RMS(Int)= 0.00117167 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00117167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02097 -0.00023 0.00320 -0.00170 0.00150 2.02247 R2 2.02666 0.00134 0.00120 0.00017 0.00137 2.02803 R3 2.51396 -0.01975 -0.01887 -0.00306 -0.02193 2.49203 R4 2.03093 0.00178 0.00403 -0.00061 0.00342 2.03435 R5 2.82640 0.01585 0.02800 0.00407 0.03207 2.85847 R6 2.05189 0.00062 0.00004 0.00122 0.00126 2.05315 R7 2.05378 0.00135 0.00276 -0.00019 0.00257 2.05635 R8 2.89171 0.01090 0.02425 0.00205 0.02630 2.91801 R9 2.04939 0.00320 0.00549 0.00040 0.00589 2.05528 R10 2.05394 -0.00250 -0.00458 -0.00082 -0.00539 2.04855 R11 2.83707 0.00764 0.01555 0.00331 0.01885 2.85592 R12 2.03426 0.00028 0.00120 -0.00098 0.00023 2.03449 R13 2.48730 0.00046 -0.00733 0.00488 -0.00245 2.48485 R14 2.01992 0.00393 0.00691 0.00075 0.00765 2.02758 R15 2.03368 -0.00092 -0.00171 -0.00096 -0.00267 2.03101 A1 2.01078 0.00282 0.01847 0.00587 0.02240 2.03318 A2 2.14586 -0.00076 -0.00868 -0.00190 -0.01252 2.13334 A3 2.11319 -0.00086 -0.00128 0.00669 0.00348 2.11666 A4 2.11758 -0.01058 -0.03499 -0.00694 -0.04299 2.07460 A5 2.20793 0.00523 0.00744 0.00793 0.01420 2.22213 A6 1.95758 0.00535 0.02726 0.00033 0.02633 1.98391 A7 1.90538 -0.00731 -0.01651 -0.00479 -0.02140 1.88399 A8 1.89395 -0.00278 0.00352 -0.00420 -0.00069 1.89326 A9 1.98709 0.01674 0.03106 0.01325 0.04431 2.03139 A10 1.84876 0.00253 0.00232 -0.00092 0.00137 1.85012 A11 1.89592 -0.00251 -0.00141 0.00035 -0.00107 1.89486 A12 1.92761 -0.00766 -0.02105 -0.00469 -0.02570 1.90192 A13 1.85787 0.00214 0.01324 0.00163 0.01487 1.87274 A14 1.93746 -0.00393 -0.01664 0.00018 -0.01646 1.92099 A15 1.97513 0.00512 0.00692 0.00010 0.00704 1.98217 A16 1.86663 0.00068 0.00617 -0.00165 0.00449 1.87113 A17 1.88993 -0.00429 -0.00554 -0.00008 -0.00559 1.88434 A18 1.93144 0.00008 -0.00325 -0.00024 -0.00348 1.92796 A19 1.99413 0.00251 0.01365 0.00258 0.01621 2.01034 A20 2.18223 0.00150 0.00114 0.00100 0.00213 2.18436 A21 2.10609 -0.00399 -0.01878 0.00084 -0.01792 2.08817 A22 2.11694 0.00219 0.00231 0.00294 0.00984 2.12677 A23 2.14210 -0.00285 -0.01244 -0.00779 -0.01564 2.12646 A24 2.01452 0.00163 0.00972 0.00103 0.01533 2.02985 D1 -3.03025 -0.00488 -0.07569 0.01503 -0.06190 -3.09215 D2 0.12699 -0.00485 -0.06144 -0.09919 -0.15939 -0.03239 D3 -0.07203 0.00352 0.03084 0.08814 0.11774 0.04571 D4 3.08521 0.00356 0.04509 -0.02608 0.02025 3.10547 D5 2.33080 0.00096 0.00061 -0.05131 -0.04990 2.28090 D6 -1.94507 -0.00143 -0.00351 -0.05721 -0.05984 -2.00491 D7 0.20908 -0.00183 -0.00627 -0.05726 -0.06270 0.14639 D8 -0.79636 0.00112 0.01489 -0.15659 -0.14258 -0.93894 D9 1.21096 -0.00128 0.01077 -0.16249 -0.15252 1.05844 D10 -2.91807 -0.00168 0.00800 -0.16254 -0.15538 -3.07345 D11 2.88358 -0.00075 -0.01498 0.04173 0.02678 2.91036 D12 0.85829 -0.00075 -0.02105 0.04266 0.02162 0.87991 D13 -1.32571 -0.00169 -0.00892 0.04276 0.03385 -1.29185 D14 0.75662 -0.00078 -0.01377 0.03872 0.02494 0.78156 D15 -1.26866 -0.00078 -0.01984 0.03965 0.01977 -1.24889 D16 2.83052 -0.00172 -0.00771 0.03975 0.03201 2.86253 D17 -1.26387 0.00187 -0.00440 0.04222 0.03785 -1.22602 D18 2.99403 0.00187 -0.01047 0.04315 0.03268 3.02671 D19 0.81003 0.00093 0.00166 0.04325 0.04492 0.85495 D20 -0.74169 -0.00103 -0.05178 0.07706 0.02585 -0.71584 D21 2.44117 -0.00135 0.00414 -0.04635 -0.04277 2.39840 D22 1.31359 0.00188 -0.03477 0.07910 0.04490 1.35849 D23 -1.78674 0.00156 0.02115 -0.04431 -0.02372 -1.81045 D24 -2.92893 0.00021 -0.03240 0.07693 0.04509 -2.88383 D25 0.25393 -0.00011 0.02352 -0.04648 -0.02352 0.23041 D26 2.99174 0.00559 0.12652 0.04389 0.16962 -3.12182 D27 0.00569 -0.00235 -0.07577 0.07443 -0.00219 0.00350 D28 -0.10611 0.00510 0.18352 -0.08697 0.09740 -0.00871 D29 -3.09216 -0.00284 -0.01878 -0.05642 -0.07441 3.11662 Item Value Threshold Converged? Maximum Force 0.019747 0.000450 NO RMS Force 0.005050 0.000300 NO Maximum Displacement 0.307588 0.001800 NO RMS Displacement 0.074253 0.001200 NO Predicted change in Energy=-1.781683D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.433562 -1.191631 -0.702557 2 1 0 1.541037 -2.252881 -0.615238 3 1 0 0.503506 -0.775325 -0.365775 4 6 0 2.388771 -0.425936 -1.192791 5 1 0 2.241085 0.640220 -1.213331 6 6 0 3.759655 -0.858289 -1.663773 7 1 0 3.928319 -0.424945 -2.645711 8 1 0 4.505626 -0.414199 -1.007695 9 6 0 4.007898 -2.379981 -1.748648 10 1 0 4.924535 -2.527037 -2.315248 11 1 0 3.207955 -2.856943 -2.303400 12 6 0 4.182387 -3.039955 -0.400321 13 1 0 4.773409 -2.485210 0.308218 14 6 0 3.651937 -4.189737 -0.045848 15 1 0 3.796429 -4.601859 0.934199 16 1 0 3.037487 -4.761579 -0.717093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070247 0.000000 3 H 1.073189 1.822601 0.000000 4 C 1.318728 2.095221 2.088121 0.000000 5 H 2.066074 3.036085 2.396100 1.076532 0.000000 6 C 2.538851 2.822512 3.506306 1.512638 2.180477 7 H 3.253839 3.628124 4.129190 2.116881 2.456227 8 H 3.183565 3.510493 4.069328 2.124964 2.506438 9 C 3.022199 2.717751 4.094877 2.597853 3.539746 10 H 4.070746 3.796479 5.139497 3.479171 4.294956 11 H 2.912805 2.448141 3.924483 2.795409 3.788567 12 C 3.326212 2.764489 4.320174 3.267746 4.239496 13 H 3.721504 3.369714 4.648660 3.490005 4.300708 14 C 3.786964 2.920875 4.655446 4.132465 5.165463 15 H 4.460019 3.606279 5.213026 4.893253 5.874553 16 H 3.913734 2.922892 4.736529 4.409640 5.482694 6 7 8 9 10 6 C 0.000000 7 H 1.086479 0.000000 8 H 1.088176 1.736806 0.000000 9 C 1.544142 2.152491 2.158945 0.000000 10 H 2.136840 2.349562 2.519774 1.087606 0.000000 11 H 2.169819 2.559436 3.054472 1.084044 1.748035 12 C 2.556302 3.456097 2.714402 1.511290 2.116794 13 H 2.750149 3.699266 2.468283 2.197220 2.628148 14 C 3.705109 4.583594 3.988562 2.510270 3.087759 15 H 4.556877 5.502705 4.670162 3.489861 4.017016 16 H 4.080858 4.829031 4.597781 2.770886 3.332901 11 12 13 14 15 11 H 0.000000 12 C 2.145861 0.000000 13 H 3.067471 1.076604 0.000000 14 C 2.658947 1.314925 2.070863 0.000000 15 H 3.724658 2.090323 2.413824 1.072947 0.000000 16 H 2.484565 2.091681 3.040813 1.074766 1.824355 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 1.438028 1.390313 -0.131849 2 1 0 0.448166 1.626536 -0.463209 3 1 0 2.120975 2.212965 -0.039314 4 6 0 1.808459 0.157466 0.154355 5 1 0 2.803925 -0.012790 0.527156 6 6 0 0.953265 -1.089592 0.114804 7 1 0 1.492868 -1.847882 -0.445787 8 1 0 0.859273 -1.475558 1.127880 9 6 0 -0.456297 -0.936079 -0.496706 10 1 0 -0.844215 -1.937173 -0.670536 11 1 0 -0.391887 -0.445170 -1.461076 12 6 0 -1.429201 -0.208807 0.402477 13 1 0 -1.372640 -0.470447 1.445272 14 6 0 -2.284460 0.708595 0.007594 15 1 0 -2.940513 1.205072 0.696303 16 1 0 -2.354713 1.013078 -1.020742 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7112968 2.3935789 1.8574668 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8088455110 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.09D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.005968 -0.002401 -0.006415 Ang= 1.04 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 0.004387 -0.000079 0.015101 Ang= 1.80 deg. Keep R1 ints in memory in canonical form, NReq=4723494. 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. SCF Done: E(RHF) = -231.688630168 A.U. after 11 cycles NFock= 11 Conv=0.34D-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 0.002641668 0.001029377 -0.004721210 2 1 -0.000313228 -0.000436921 0.000476054 3 1 -0.000084970 0.000399976 -0.000159320 4 6 0.000056781 -0.000453038 0.009312134 5 1 -0.001446282 0.000377898 -0.002153589 6 6 -0.001043231 -0.001015745 -0.001877975 7 1 0.000060290 -0.000272852 -0.000559695 8 1 -0.000048883 0.000188307 0.000022681 9 6 0.002316221 -0.001019874 -0.001498956 10 1 0.000037743 0.000057254 -0.000497394 11 1 0.000145325 -0.000036468 0.000013529 12 6 -0.004206615 0.004602436 0.001924414 13 1 0.001598161 -0.000861073 -0.000276296 14 6 -0.000848012 -0.001554438 0.000343862 15 1 0.001139940 -0.000693821 -0.000222110 16 1 -0.000004908 -0.000311019 -0.000126127 ------------------------------------------------------------------- Cartesian Forces: Max 0.009312134 RMS 0.001994711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003838629 RMS 0.000843295 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 14 16 DE= -1.17D-03 DEPred=-1.78D-03 R= 6.55D-01 TightC=F SS= 1.41D+00 RLast= 4.69D-01 DXNew= 1.6479D-01 1.4080D+00 Trust test= 6.55D-01 RLast= 4.69D-01 DXMaxT set to 1.65D-01 ITU= 1 -1 -1 1 -1 -1 0 0 -1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00111 0.00240 0.00306 0.00989 0.02234 Eigenvalues --- 0.02940 0.03248 0.03648 0.04000 0.04386 Eigenvalues --- 0.05196 0.05306 0.05345 0.09468 0.09887 Eigenvalues --- 0.12684 0.13141 0.13769 0.15756 0.15968 Eigenvalues --- 0.16059 0.16095 0.16747 0.20303 0.21918 Eigenvalues --- 0.22117 0.25427 0.26278 0.28135 0.28822 Eigenvalues --- 0.36185 0.36891 0.37100 0.37179 0.37215 Eigenvalues --- 0.37222 0.37229 0.37233 0.37239 0.37301 Eigenvalues --- 0.39963 0.66693 RFO step: Lambda=-1.86635627D-03 EMin= 1.11023558D-03 Quartic linear search produced a step of -0.22075. Iteration 1 RMS(Cart)= 0.08714329 RMS(Int)= 0.00491134 Iteration 2 RMS(Cart)= 0.00650250 RMS(Int)= 0.00110520 Iteration 3 RMS(Cart)= 0.00003956 RMS(Int)= 0.00110474 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00110474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02247 0.00044 0.00077 0.00258 0.00335 2.02583 R2 2.02803 0.00018 0.00011 0.00285 0.00296 2.03100 R3 2.49203 -0.00384 -0.00164 -0.02746 -0.02910 2.46293 R4 2.03435 0.00061 0.00063 0.00532 0.00595 2.04030 R5 2.85847 0.00035 0.00254 0.01040 0.01294 2.87141 R6 2.05315 0.00041 -0.00027 0.00358 0.00332 2.05646 R7 2.05635 0.00006 0.00038 0.00293 0.00331 2.05967 R8 2.91801 -0.00013 0.00252 0.00847 0.01099 2.92900 R9 2.05528 0.00028 0.00058 0.00261 0.00320 2.05847 R10 2.04855 -0.00010 -0.00038 -0.00093 -0.00132 2.04723 R11 2.85592 0.00068 0.00118 0.01108 0.01226 2.86818 R12 2.03449 0.00025 0.00036 0.00274 0.00311 2.03759 R13 2.48485 0.00212 -0.00198 0.01960 0.01762 2.50247 R14 2.02758 0.00022 0.00068 0.00406 0.00475 2.03232 R15 2.03101 0.00025 0.00000 0.00192 0.00192 2.03293 A1 2.03318 -0.00008 0.00140 -0.00571 -0.00436 2.02882 A2 2.13334 0.00093 -0.00022 0.01996 0.01969 2.15303 A3 2.11666 -0.00085 -0.00121 -0.01430 -0.01556 2.10110 A4 2.07460 -0.00001 -0.00253 -0.01114 -0.01760 2.05699 A5 2.22213 -0.00081 -0.00058 0.00417 -0.00043 2.22171 A6 1.98391 0.00095 0.00355 0.01696 0.01641 2.00032 A7 1.88399 0.00037 -0.00095 -0.00896 -0.00994 1.87404 A8 1.89326 -0.00021 0.00136 -0.00353 -0.00215 1.89111 A9 2.03139 -0.00009 0.00089 0.02114 0.02204 2.05343 A10 1.85012 0.00007 0.00050 -0.00051 -0.00005 1.85007 A11 1.89486 -0.00027 -0.00025 -0.00105 -0.00129 1.89356 A12 1.90192 0.00014 -0.00156 -0.00880 -0.01037 1.89154 A13 1.87274 0.00016 0.00127 0.00317 0.00442 1.87716 A14 1.92099 0.00034 -0.00208 -0.00405 -0.00611 1.91488 A15 1.98217 -0.00101 0.00082 0.00671 0.00752 1.98969 A16 1.87113 -0.00024 0.00113 -0.00086 0.00026 1.87139 A17 1.88434 0.00071 -0.00067 -0.00153 -0.00223 1.88211 A18 1.92796 0.00009 -0.00035 -0.00356 -0.00389 1.92407 A19 2.01034 0.00027 0.00111 0.00469 0.00520 2.01553 A20 2.18436 -0.00006 -0.00008 0.00814 0.00747 2.19183 A21 2.08817 -0.00017 -0.00250 -0.01136 -0.01443 2.07374 A22 2.12677 -0.00013 -0.00138 0.01201 0.00756 2.13433 A23 2.12646 0.00020 -0.00082 0.00017 -0.00372 2.12274 A24 2.02985 -0.00006 -0.00005 -0.00957 -0.01272 2.01713 D1 -3.09215 -0.00089 -0.01233 -0.09346 -0.10491 3.08612 D2 -0.03239 0.00134 0.01408 0.06750 0.08070 0.04831 D3 0.04571 -0.00100 -0.01540 -0.11085 -0.12537 -0.07966 D4 3.10547 0.00123 0.01102 0.05011 0.06024 -3.11748 D5 2.28090 -0.00130 0.01123 -0.19688 -0.18618 2.09472 D6 -2.00491 -0.00114 0.01201 -0.20387 -0.19237 -2.19728 D7 0.14639 -0.00118 0.01169 -0.20313 -0.19191 -0.04552 D8 -0.93894 0.00079 0.03659 -0.04408 -0.00702 -0.94596 D9 1.05844 0.00096 0.03737 -0.05107 -0.01321 1.04523 D10 -3.07345 0.00092 0.03705 -0.05033 -0.01275 -3.08620 D11 2.91036 0.00011 -0.01106 0.05379 0.04275 2.95311 D12 0.87991 0.00013 -0.01200 0.05517 0.04320 0.92311 D13 -1.29185 0.00050 -0.01054 0.05804 0.04755 -1.24431 D14 0.78156 -0.00009 -0.01024 0.05154 0.04128 0.82284 D15 -1.24889 -0.00007 -0.01118 0.05292 0.04174 -1.20716 D16 2.86253 0.00029 -0.00971 0.05579 0.04608 2.90862 D17 -1.22602 -0.00011 -0.00987 0.05738 0.04748 -1.17854 D18 3.02671 -0.00009 -0.01081 0.05876 0.04793 3.07464 D19 0.85495 0.00027 -0.00934 0.06163 0.05228 0.90723 D20 -0.71584 -0.00095 -0.02349 -0.01472 -0.03836 -0.75420 D21 2.39840 0.00070 0.01087 0.04846 0.05947 2.45787 D22 1.35849 -0.00089 -0.02186 -0.00771 -0.02971 1.32878 D23 -1.81045 0.00076 0.01250 0.05548 0.06812 -1.74234 D24 -2.88383 -0.00072 -0.02108 -0.01161 -0.03283 -2.91667 D25 0.23041 0.00093 0.01327 0.05157 0.06500 0.29540 D26 -3.12182 -0.00201 0.00601 -0.22283 -0.21641 2.94495 D27 0.00350 -0.00070 -0.02554 -0.02455 -0.05005 -0.04654 D28 -0.00871 -0.00029 0.04153 -0.15680 -0.11531 -0.12402 D29 3.11662 0.00102 0.00998 0.04149 0.05105 -3.11552 Item Value Threshold Converged? Maximum Force 0.003839 0.000450 NO RMS Force 0.000843 0.000300 NO Maximum Displacement 0.365163 0.001800 NO RMS Displacement 0.090044 0.001200 NO Predicted change in Energy=-1.279555D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.388221 -1.126050 -0.767470 2 1 0 1.414896 -2.197687 -0.756999 3 1 0 0.474075 -0.670142 -0.433419 4 6 0 2.397955 -0.387543 -1.133131 5 1 0 2.256857 0.682548 -1.159736 6 6 0 3.743831 -0.861508 -1.655442 7 1 0 3.868052 -0.449226 -2.654864 8 1 0 4.526665 -0.411213 -1.045236 9 6 0 3.992766 -2.389996 -1.719709 10 1 0 4.908193 -2.550152 -2.287960 11 1 0 3.188571 -2.868608 -2.265458 12 6 0 4.168077 -3.044581 -0.361611 13 1 0 4.790216 -2.506745 0.335735 14 6 0 3.690486 -4.228435 -0.009420 15 1 0 3.989665 -4.721736 0.898190 16 1 0 3.085072 -4.814211 -0.678483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072021 0.000000 3 H 1.074758 1.822976 0.000000 4 C 1.303327 2.093920 2.066584 0.000000 5 H 2.044364 3.027681 2.352789 1.079681 0.000000 6 C 2.531279 2.831345 3.495892 1.519485 2.200210 7 H 3.189029 3.560475 4.062351 2.116758 2.472300 8 H 3.230785 3.599677 4.106683 2.130655 2.522192 9 C 3.047617 2.758479 4.122332 2.626273 3.573160 10 H 4.090252 3.830300 5.160926 3.508818 4.330452 11 H 2.919202 2.423119 3.944376 2.839529 3.834243 12 C 3.401924 2.907503 4.391898 3.284574 4.263949 13 H 3.833660 3.561232 4.753291 3.517314 4.338886 14 C 3.936986 3.140242 4.815238 4.205450 5.243689 15 H 4.740348 3.967356 5.527022 5.044307 6.036884 16 H 4.060758 3.105133 4.904148 4.502691 5.579597 6 7 8 9 10 6 C 0.000000 7 H 1.088233 0.000000 8 H 1.089929 1.739574 0.000000 9 C 1.549959 2.157928 2.157670 0.000000 10 H 2.146471 2.372846 2.502995 1.089296 0.000000 11 H 2.169997 2.542979 3.052577 1.083347 1.749006 12 C 2.572896 3.476333 2.744186 1.517777 2.122039 13 H 2.786846 3.745324 2.523448 2.207806 2.626705 14 C 3.748124 4.616527 4.042683 2.529095 3.080777 15 H 4.634958 5.558176 4.758769 3.505769 3.963713 16 H 4.124594 4.855125 4.647482 2.790140 3.322673 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.076104 1.078247 0.000000 14 C 2.681558 1.324251 2.071896 0.000000 15 H 3.752933 2.105179 2.421451 1.075458 0.000000 16 H 2.512882 2.098785 3.043116 1.075781 1.820093 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 1.545448 1.350911 -0.151011 2 1 0 0.605899 1.636734 -0.580873 3 1 0 2.266437 2.136957 -0.019062 4 6 0 1.820620 0.133930 0.225684 5 1 0 2.813595 -0.066159 0.599416 6 6 0 0.936677 -1.094359 0.088625 7 1 0 1.475049 -1.815545 -0.523175 8 1 0 0.831893 -1.553186 1.071703 9 6 0 -0.478428 -0.898772 -0.512703 10 1 0 -0.888948 -1.887277 -0.714934 11 1 0 -0.403916 -0.382046 -1.461956 12 6 0 -1.444610 -0.173115 0.405752 13 1 0 -1.423026 -0.481537 1.438722 14 6 0 -2.337895 0.728232 0.027260 15 1 0 -3.112811 1.080324 0.684639 16 1 0 -2.415038 1.050772 -0.996128 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8307087 2.2775997 1.8072414 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4234580441 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.007334 0.001925 0.008617 Ang= -1.32 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723281. 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. SCF Done: E(RHF) = -231.687046147 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0020 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 -0.013471080 -0.009911869 0.007708099 2 1 0.001186207 0.000257925 0.001432171 3 1 -0.000708798 -0.001560543 -0.001288940 4 6 0.011321117 0.006375615 -0.012816887 5 1 0.004758367 -0.001050850 0.003272838 6 6 0.002713460 0.002365595 0.002385001 7 1 0.000303268 -0.000689683 0.000362939 8 1 -0.000789736 -0.000092516 -0.000954747 9 6 -0.006779391 0.002213840 0.003778820 10 1 -0.001089668 0.000737394 0.001262749 11 1 -0.000042143 -0.001045450 -0.000608707 12 6 -0.001453619 -0.006166576 0.003808745 13 1 0.000541720 -0.000039264 -0.001720236 14 6 0.010118801 0.002246485 -0.009563017 15 1 -0.005369244 0.005253698 0.002505969 16 1 -0.001239261 0.001106198 0.000435202 ------------------------------------------------------------------- Cartesian Forces: Max 0.013471080 RMS 0.004847829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018623908 RMS 0.003529350 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 14 17 16 DE= 1.58D-03 DEPred=-1.28D-03 R=-1.24D+00 Trust test=-1.24D+00 RLast= 5.00D-01 DXMaxT set to 8.24D-02 ITU= -1 1 -1 -1 1 -1 -1 0 0 -1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00134 0.00241 0.00309 0.02105 0.02145 Eigenvalues --- 0.03134 0.03497 0.03752 0.04029 0.04870 Eigenvalues --- 0.05174 0.05223 0.05314 0.09559 0.10076 Eigenvalues --- 0.12705 0.13197 0.13705 0.15785 0.15976 Eigenvalues --- 0.16052 0.16107 0.16893 0.20214 0.22048 Eigenvalues --- 0.22122 0.25418 0.26256 0.28114 0.28820 Eigenvalues --- 0.36885 0.37008 0.37101 0.37204 0.37213 Eigenvalues --- 0.37222 0.37228 0.37233 0.37237 0.37612 Eigenvalues --- 0.45708 0.69050 RFO step: Lambda=-4.16736287D-04 EMin= 1.33555499D-03 Quartic linear search produced a step of -0.71658. Iteration 1 RMS(Cart)= 0.07662624 RMS(Int)= 0.00314649 Iteration 2 RMS(Cart)= 0.00317804 RMS(Int)= 0.00049442 Iteration 3 RMS(Cart)= 0.00000620 RMS(Int)= 0.00049439 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02583 -0.00021 -0.00240 0.00032 -0.00208 2.02374 R2 2.03100 -0.00046 -0.00212 -0.00049 -0.00261 2.02839 R3 2.46293 0.01862 0.02085 0.00080 0.02165 2.48458 R4 2.04030 -0.00174 -0.00426 -0.00039 -0.00466 2.03564 R5 2.87141 -0.00515 -0.00927 -0.00419 -0.01347 2.85795 R6 2.05646 -0.00056 -0.00238 0.00037 -0.00200 2.05446 R7 2.05967 -0.00114 -0.00237 -0.00043 -0.00280 2.05687 R8 2.92900 -0.00510 -0.00788 -0.00610 -0.01398 2.91502 R9 2.05847 -0.00168 -0.00229 -0.00047 -0.00276 2.05571 R10 2.04723 0.00080 0.00094 0.00069 0.00164 2.04887 R11 2.86818 -0.00479 -0.00878 -0.00237 -0.01116 2.85703 R12 2.03759 -0.00082 -0.00223 -0.00016 -0.00239 2.03520 R13 2.50247 -0.01072 -0.01263 -0.00061 -0.01324 2.48923 R14 2.03232 -0.00179 -0.00340 -0.00086 -0.00426 2.02806 R15 2.03293 -0.00018 -0.00138 0.00044 -0.00094 2.03199 A1 2.02882 -0.00058 0.00312 -0.00070 0.00246 2.03128 A2 2.15303 -0.00191 -0.01411 -0.00116 -0.01523 2.13780 A3 2.10110 0.00249 0.01115 0.00146 0.01264 2.11375 A4 2.05699 0.00439 0.01261 0.00323 0.01787 2.07487 A5 2.22171 -0.00202 0.00030 -0.00306 -0.00072 2.22099 A6 2.00032 -0.00218 -0.01176 -0.00331 -0.01303 1.98729 A7 1.87404 0.00349 0.00712 0.00280 0.00987 1.88392 A8 1.89111 0.00232 0.00154 0.00287 0.00443 1.89554 A9 2.05343 -0.00879 -0.01579 -0.00886 -0.02465 2.02878 A10 1.85007 -0.00117 0.00004 0.00044 0.00046 1.85053 A11 1.89356 0.00170 0.00093 -0.00038 0.00054 1.89410 A12 1.89154 0.00303 0.00743 0.00390 0.01135 1.90290 A13 1.87716 0.00029 -0.00317 -0.00014 -0.00330 1.87386 A14 1.91488 0.00155 0.00438 0.00299 0.00737 1.92226 A15 1.98969 -0.00278 -0.00539 -0.00500 -0.01038 1.97931 A16 1.87139 -0.00036 -0.00019 -0.00163 -0.00182 1.86957 A17 1.88211 0.00102 0.00160 0.00369 0.00529 1.88739 A18 1.92407 0.00039 0.00279 0.00022 0.00302 1.92709 A19 2.01553 0.00037 -0.00372 -0.00138 -0.00422 2.01131 A20 2.19183 -0.00289 -0.00535 -0.00298 -0.00745 2.18437 A21 2.07374 0.00260 0.01034 0.00164 0.01285 2.08659 A22 2.13433 -0.00126 -0.00542 -0.00084 -0.00692 2.12741 A23 2.12274 0.00068 0.00267 0.00374 0.00574 2.12848 A24 2.01713 0.00150 0.00912 0.00169 0.01014 2.02727 D1 3.08612 0.00259 0.07518 0.00519 0.08013 -3.11693 D2 0.04831 0.00035 -0.05783 0.04437 -0.01322 0.03509 D3 -0.07966 0.00239 0.08984 -0.01516 0.07444 -0.00522 D4 -3.11748 0.00016 -0.04317 0.02402 -0.01891 -3.13639 D5 2.09472 0.00052 0.13341 -0.05013 0.08342 2.17814 D6 -2.19728 0.00206 0.13785 -0.04680 0.09121 -2.10606 D7 -0.04552 0.00160 0.13752 -0.04567 0.09201 0.04649 D8 -0.94596 -0.00200 0.00503 -0.01236 -0.00750 -0.95347 D9 1.04523 -0.00045 0.00947 -0.00903 0.00029 1.04551 D10 -3.08620 -0.00091 0.00914 -0.00790 0.00109 -3.08512 D11 2.95311 0.00072 -0.03063 0.04189 0.01127 2.96438 D12 0.92311 0.00017 -0.03095 0.04231 0.01137 0.93448 D13 -1.24431 0.00049 -0.03407 0.04336 0.00931 -1.23499 D14 0.82284 0.00099 -0.02958 0.04485 0.01525 0.83810 D15 -1.20716 0.00044 -0.02991 0.04527 0.01535 -1.19180 D16 2.90862 0.00076 -0.03302 0.04632 0.01330 2.92191 D17 -1.17854 -0.00010 -0.03402 0.04249 0.00846 -1.17008 D18 3.07464 -0.00065 -0.03435 0.04291 0.00856 3.08320 D19 0.90723 -0.00033 -0.03746 0.04396 0.00650 0.91373 D20 -0.75420 0.00089 0.02749 -0.01688 0.01072 -0.74348 D21 2.45787 -0.00056 -0.04262 0.02904 -0.01367 2.44421 D22 1.32878 0.00023 0.02129 -0.01759 0.00380 1.33258 D23 -1.74234 -0.00122 -0.04881 0.02833 -0.02059 -1.76292 D24 -2.91667 0.00060 0.02353 -0.01729 0.00634 -2.91033 D25 0.29540 -0.00085 -0.04657 0.02863 -0.01804 0.27736 D26 2.94495 0.00714 0.15507 0.00482 0.15973 3.10468 D27 -0.04654 -0.00065 0.03586 -0.03347 0.00223 -0.04431 D28 -0.12402 0.00573 0.08263 0.05225 0.13504 0.01102 D29 -3.11552 -0.00205 -0.03658 0.01396 -0.02246 -3.13798 Item Value Threshold Converged? Maximum Force 0.018624 0.000450 NO RMS Force 0.003529 0.000300 NO Maximum Displacement 0.326153 0.001800 NO RMS Displacement 0.077075 0.001200 NO Predicted change in Energy=-5.062241D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.435814 -1.190236 -0.715876 2 1 0 1.531241 -2.254929 -0.651147 3 1 0 0.507566 -0.772922 -0.374785 4 6 0 2.406051 -0.419713 -1.155870 5 1 0 2.255500 0.646760 -1.174952 6 6 0 3.759132 -0.855928 -1.671735 7 1 0 3.888060 -0.439336 -2.667614 8 1 0 4.530072 -0.400116 -1.053185 9 6 0 4.004437 -2.377268 -1.741375 10 1 0 4.929379 -2.532084 -2.292644 11 1 0 3.212661 -2.857595 -2.305196 12 6 0 4.152029 -3.024612 -0.383096 13 1 0 4.753406 -2.477688 0.323382 14 6 0 3.651884 -4.194528 -0.042091 15 1 0 3.817072 -4.620484 0.929009 16 1 0 3.049294 -4.774608 -0.717836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070919 0.000000 3 H 1.073377 1.822260 0.000000 4 C 1.314785 2.094768 2.083049 0.000000 5 H 2.063295 3.036234 2.389778 1.077216 0.000000 6 C 2.534410 2.821755 3.501664 1.512359 2.183066 7 H 3.222832 3.594039 4.098303 2.117099 2.464325 8 H 3.211307 3.548936 4.096311 2.126592 2.506881 9 C 3.009737 2.705598 4.082842 2.594162 3.538977 10 H 4.061003 3.784001 5.130815 3.481602 4.301617 11 H 2.909160 2.434390 3.922994 2.813332 3.804486 12 C 3.294466 2.744593 4.283957 3.229725 4.207473 13 H 3.707291 3.373674 4.628263 3.454493 4.271617 14 C 3.793511 2.937707 4.658842 4.128176 5.164430 15 H 4.488056 3.649352 5.239890 4.897365 5.882944 16 H 3.930782 2.942400 4.753057 4.423884 5.498208 6 7 8 9 10 6 C 0.000000 7 H 1.087174 0.000000 8 H 1.088447 1.737844 0.000000 9 C 1.542562 2.151056 2.158478 0.000000 10 H 2.136469 2.367392 2.498198 1.087834 0.000000 11 H 2.169464 2.536826 3.056519 1.084213 1.747351 12 C 2.553066 3.460109 2.734943 1.511873 2.119723 13 H 2.756660 3.721527 2.502223 2.198695 2.622501 14 C 3.716650 4.588095 4.023815 2.512826 3.075825 15 H 4.575928 5.515682 4.716882 3.492575 3.997210 16 H 4.095100 4.826982 4.630480 2.776179 3.323199 11 12 13 14 15 11 H 0.000000 12 C 2.145874 0.000000 13 H 3.070447 1.076982 0.000000 14 C 2.664949 1.317244 2.072308 0.000000 15 H 3.732717 2.092994 2.415591 1.073202 0.000000 16 H 2.494262 2.095366 3.043677 1.075285 1.823550 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 1.429664 1.388193 -0.149009 2 1 0 0.444905 1.616700 -0.502426 3 1 0 2.106145 2.216056 -0.053331 4 6 0 1.795120 0.170197 0.185034 5 1 0 2.793855 0.009817 0.555441 6 6 0 0.963622 -1.090331 0.101903 7 1 0 1.512735 -1.815031 -0.494110 8 1 0 0.883615 -1.519966 1.098763 9 6 0 -0.450676 -0.936363 -0.494379 10 1 0 -0.846037 -1.937013 -0.654911 11 1 0 -0.396408 -0.455233 -1.464476 12 6 0 -1.406265 -0.192275 0.410575 13 1 0 -1.355913 -0.461325 1.452193 14 6 0 -2.296134 0.692675 0.010413 15 1 0 -2.972573 1.166376 0.695833 16 1 0 -2.382311 0.987038 -1.020199 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7262940 2.3970598 1.8647039 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9643033497 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000586 -0.000726 -0.002706 Ang= 0.33 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 0.007966 -0.002651 -0.011298 Ang= 1.61 deg. Keep R1 ints in memory in canonical form, NReq=4723498. 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. SCF Done: E(RHF) = -231.689113692 A.U. after 10 cycles NFock= 10 Conv=0.85D-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 -0.000323328 -0.001413237 0.000993107 2 1 -0.000403089 0.000127868 -0.000232335 3 1 -0.000277599 0.000113265 -0.000328877 4 6 0.000638303 0.001781275 -0.000486583 5 1 -0.000078333 0.000056184 0.000208563 6 6 -0.000008799 -0.000049514 -0.000143287 7 1 -0.000131468 -0.000023145 -0.000137574 8 1 -0.000009741 -0.000231557 -0.000092982 9 6 -0.000186219 -0.000163697 -0.000023532 10 1 0.000046476 -0.000142868 0.000208346 11 1 -0.000012619 0.000098947 0.000084019 12 6 0.001198934 -0.001588705 0.000234238 13 1 -0.000351278 0.000105522 0.000119974 14 6 -0.000709348 0.001018230 -0.000275925 15 1 0.000303368 0.000181889 0.000047421 16 1 0.000304740 0.000129544 -0.000174573 ------------------------------------------------------------------- Cartesian Forces: Max 0.001781275 RMS 0.000534338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001572347 RMS 0.000347488 Search for a local minimum. Step number 18 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 14 17 16 18 DE= -4.84D-04 DEPred=-5.06D-04 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 2.92D-01 DXNew= 1.3857D-01 8.7584D-01 Trust test= 9.55D-01 RLast= 2.92D-01 DXMaxT set to 1.39D-01 ITU= 1 -1 1 -1 -1 1 -1 -1 0 0 -1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00129 0.00274 0.00308 0.02005 0.02407 Eigenvalues --- 0.03138 0.03563 0.03844 0.04100 0.04853 Eigenvalues --- 0.05060 0.05204 0.05333 0.09473 0.09857 Eigenvalues --- 0.12709 0.13141 0.13900 0.15815 0.15982 Eigenvalues --- 0.16042 0.16127 0.16934 0.20541 0.22022 Eigenvalues --- 0.22225 0.25993 0.26366 0.28112 0.29129 Eigenvalues --- 0.36855 0.37006 0.37099 0.37183 0.37215 Eigenvalues --- 0.37221 0.37228 0.37232 0.37241 0.37674 Eigenvalues --- 0.44552 0.70212 RFO step: Lambda=-1.42632152D-04 EMin= 1.28537163D-03 Quartic linear search produced a step of -0.04304. Iteration 1 RMS(Cart)= 0.05283884 RMS(Int)= 0.00149384 Iteration 2 RMS(Cart)= 0.00230330 RMS(Int)= 0.00001356 Iteration 3 RMS(Cart)= 0.00000264 RMS(Int)= 0.00001345 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02374 -0.00018 -0.00005 0.00002 -0.00003 2.02371 R2 2.02839 0.00018 -0.00002 0.00041 0.00039 2.02878 R3 2.48458 0.00157 0.00032 0.00814 0.00847 2.49305 R4 2.03564 0.00006 -0.00006 0.00058 0.00052 2.03616 R5 2.85795 0.00064 0.00002 0.00070 0.00072 2.85867 R6 2.05446 0.00010 -0.00006 0.00083 0.00077 2.05523 R7 2.05687 -0.00016 -0.00002 -0.00034 -0.00036 2.05650 R8 2.91502 0.00044 0.00013 -0.00049 -0.00036 2.91466 R9 2.05571 -0.00005 -0.00002 -0.00022 -0.00023 2.05547 R10 2.04887 -0.00008 -0.00001 -0.00002 -0.00003 2.04883 R11 2.85703 0.00009 -0.00005 0.00141 0.00137 2.85839 R12 2.03520 -0.00006 -0.00003 -0.00005 -0.00009 2.03512 R13 2.48923 -0.00125 -0.00019 -0.00463 -0.00482 2.48441 R14 2.02806 0.00002 -0.00002 0.00004 0.00002 2.02808 R15 2.03199 -0.00013 -0.00004 -0.00018 -0.00022 2.03177 A1 2.03128 -0.00014 0.00008 -0.00116 -0.00108 2.03020 A2 2.13780 0.00044 -0.00019 0.00359 0.00340 2.14121 A3 2.11375 -0.00029 0.00013 -0.00244 -0.00231 2.11144 A4 2.07487 -0.00008 -0.00001 -0.00022 -0.00021 2.07465 A5 2.22099 -0.00013 0.00005 -0.00067 -0.00060 2.22039 A6 1.98729 0.00021 -0.00015 0.00075 0.00063 1.98791 A7 1.88392 -0.00041 0.00000 -0.00256 -0.00256 1.88136 A8 1.89554 -0.00002 -0.00010 0.00105 0.00095 1.89649 A9 2.02878 0.00083 0.00011 0.00291 0.00303 2.03181 A10 1.85053 0.00017 -0.00002 0.00108 0.00106 1.85159 A11 1.89410 -0.00007 0.00003 -0.00086 -0.00082 1.89328 A12 1.90290 -0.00054 -0.00004 -0.00174 -0.00178 1.90112 A13 1.87386 0.00008 -0.00005 -0.00149 -0.00153 1.87233 A14 1.92226 -0.00018 -0.00005 0.00135 0.00129 1.92355 A15 1.97931 0.00035 0.00012 0.00144 0.00156 1.98087 A16 1.86957 0.00009 0.00007 0.00003 0.00010 1.86967 A17 1.88739 -0.00036 -0.00013 -0.00234 -0.00247 1.88493 A18 1.92709 0.00001 0.00004 0.00077 0.00080 1.92789 A19 2.01131 0.00026 -0.00004 0.00281 0.00279 2.01410 A20 2.18437 -0.00040 0.00000 -0.00154 -0.00152 2.18286 A21 2.08659 0.00015 0.00007 -0.00105 -0.00096 2.08563 A22 2.12741 -0.00027 -0.00003 -0.00187 -0.00196 2.12546 A23 2.12848 -0.00011 -0.00009 0.00007 -0.00007 2.12841 A24 2.02727 0.00038 0.00011 0.00192 0.00198 2.02925 D1 -3.11693 -0.00034 0.00107 -0.00461 -0.00355 -3.12048 D2 0.03509 -0.00025 -0.00290 0.01341 0.01051 0.04559 D3 -0.00522 0.00030 0.00219 -0.00496 -0.00277 -0.00799 D4 -3.13639 0.00040 -0.00178 0.01306 0.01128 -3.12510 D5 2.17814 -0.00015 0.00442 -0.10308 -0.09866 2.07949 D6 -2.10606 -0.00017 0.00435 -0.10261 -0.09826 -2.20432 D7 0.04649 -0.00031 0.00430 -0.10196 -0.09766 -0.05117 D8 -0.95347 -0.00006 0.00063 -0.08582 -0.08519 -1.03866 D9 1.04551 -0.00008 0.00056 -0.08535 -0.08479 0.96072 D10 -3.08512 -0.00022 0.00050 -0.08470 -0.08419 3.11387 D11 2.96438 -0.00002 -0.00233 -0.00564 -0.00796 2.95641 D12 0.93448 -0.00008 -0.00235 -0.00556 -0.00790 0.92657 D13 -1.23499 -0.00021 -0.00245 -0.00868 -0.01113 -1.24612 D14 0.83810 -0.00001 -0.00243 -0.00363 -0.00606 0.83204 D15 -1.19180 -0.00007 -0.00246 -0.00355 -0.00600 -1.19781 D16 2.92191 -0.00020 -0.00256 -0.00667 -0.00923 2.91268 D17 -1.17008 0.00011 -0.00241 -0.00352 -0.00593 -1.17601 D18 3.08320 0.00005 -0.00243 -0.00344 -0.00587 3.07733 D19 0.91373 -0.00008 -0.00253 -0.00656 -0.00910 0.90463 D20 -0.74348 0.00014 0.00119 0.01940 0.02060 -0.72288 D21 2.44421 -0.00016 -0.00197 0.01394 0.01197 2.45618 D22 1.33258 0.00020 0.00112 0.01685 0.01797 1.35054 D23 -1.76292 -0.00009 -0.00205 0.01139 0.00934 -1.75359 D24 -2.91033 0.00011 0.00114 0.01595 0.01710 -2.89323 D25 0.27736 -0.00019 -0.00202 0.01049 0.00847 0.28583 D26 3.10468 0.00003 0.00244 -0.00523 -0.00280 3.10189 D27 -0.04431 0.00037 0.00206 0.01551 0.01756 -0.02675 D28 0.01102 -0.00029 -0.00085 -0.01100 -0.01184 -0.00082 D29 -3.13798 0.00006 -0.00123 0.00974 0.00851 -3.12946 Item Value Threshold Converged? Maximum Force 0.001572 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.236303 0.001800 NO RMS Displacement 0.053178 0.001200 NO Predicted change in Energy=-7.619173D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403036 -1.174503 -0.764059 2 1 0 1.452270 -2.244204 -0.776194 3 1 0 0.485613 -0.744177 -0.409464 4 6 0 2.414493 -0.410626 -1.129988 5 1 0 2.304509 0.659823 -1.074956 6 6 0 3.755141 -0.862217 -1.665818 7 1 0 3.868781 -0.451116 -2.666277 8 1 0 4.540925 -0.410833 -1.063244 9 6 0 3.989213 -2.385212 -1.733668 10 1 0 4.899605 -2.546913 -2.306513 11 1 0 3.181688 -2.864518 -2.275563 12 6 0 4.170364 -3.028538 -0.376736 13 1 0 4.777707 -2.475153 0.319464 14 6 0 3.683512 -4.197726 -0.024036 15 1 0 3.874823 -4.621102 0.943402 16 1 0 3.081918 -4.788271 -0.691361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070901 0.000000 3 H 1.073584 1.821811 0.000000 4 C 1.319265 2.100726 2.085903 0.000000 5 H 2.067381 3.041207 2.392170 1.077491 0.000000 6 C 2.538325 2.829229 3.504593 1.512741 2.184046 7 H 3.197128 3.553464 4.077367 2.115840 2.492677 8 H 3.243309 3.603254 4.121177 2.127479 2.479516 9 C 3.015671 2.715275 4.089220 2.596760 3.541803 10 H 4.060624 3.783864 5.131469 3.481912 4.305161 11 H 2.881735 2.371452 3.904739 2.814696 3.825164 12 C 3.353441 2.857058 4.335523 3.240977 4.192008 13 H 3.775463 3.508894 4.685049 3.456582 4.229562 14 C 3.858507 3.059482 4.722510 4.144353 5.157699 15 H 4.572111 3.804657 5.324240 4.915243 5.867523 16 H 3.985380 3.022454 4.814038 4.449902 5.516633 6 7 8 9 10 6 C 0.000000 7 H 1.087583 0.000000 8 H 1.088255 1.738711 0.000000 9 C 1.542371 2.150580 2.156856 0.000000 10 H 2.135062 2.363132 2.497440 1.087710 0.000000 11 H 2.170219 2.539541 3.055784 1.084196 1.747304 12 C 2.554817 3.460644 2.731481 1.512596 2.118442 13 H 2.754732 3.719882 2.495870 2.201172 2.629784 14 C 3.718360 4.588339 4.019412 2.510279 3.068187 15 H 4.577288 5.515306 4.711336 3.489840 3.989283 16 H 4.100817 4.830152 4.629143 2.772053 3.307021 11 12 13 14 15 11 H 0.000000 12 C 2.147074 0.000000 13 H 3.071326 1.076937 0.000000 14 C 2.664328 1.314695 2.069423 0.000000 15 H 3.731990 2.089585 2.410310 1.073211 0.000000 16 H 2.494088 2.092932 3.041049 1.075166 1.824580 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 1.489566 1.368489 -0.164392 2 1 0 0.544795 1.616844 -0.603206 3 1 0 2.180010 2.179565 -0.030134 4 6 0 1.794376 0.145656 0.225773 5 1 0 2.756187 -0.031556 0.677991 6 6 0 0.943103 -1.097330 0.088999 7 1 0 1.489153 -1.807993 -0.527137 8 1 0 0.844110 -1.561086 1.068505 9 6 0 -0.461916 -0.903438 -0.517000 10 1 0 -0.864347 -1.892811 -0.722680 11 1 0 -0.392106 -0.383603 -1.465883 12 6 0 -1.424038 -0.190353 0.407001 13 1 0 -1.378811 -0.488966 1.440722 14 6 0 -2.306998 0.708120 0.030769 15 1 0 -2.989706 1.155921 0.727309 16 1 0 -2.393850 1.026823 -0.992396 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7573860 2.3524722 1.8510413 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5169842990 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.006985 0.001731 0.006831 Ang= -1.14 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723391. 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. SCF Done: E(RHF) = -231.689073536 A.U. after 11 cycles NFock= 11 Conv=0.33D-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 0.004107643 0.002693089 -0.000159488 2 1 0.000111986 -0.000191729 -0.000206728 3 1 -0.000106081 -0.000047420 -0.000305702 4 6 -0.003637502 -0.002272202 0.000799108 5 1 -0.000220428 -0.000315851 0.000191229 6 6 0.000028985 0.000111989 0.000163248 7 1 0.000047019 0.000155601 0.000019747 8 1 -0.000160968 -0.000163192 -0.000154326 9 6 0.000485238 -0.000266341 -0.000063683 10 1 -0.000029327 -0.000096228 -0.000151078 11 1 0.000284436 -0.000079805 0.000043610 12 6 0.000318451 0.002130995 -0.000465218 13 1 -0.000175843 0.000293764 -0.000193884 14 6 -0.000412486 -0.002285271 0.000136518 15 1 -0.000242141 0.000064625 0.000110462 16 1 -0.000398981 0.000267975 0.000236185 ------------------------------------------------------------------- Cartesian Forces: Max 0.004107643 RMS 0.001069758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004761034 RMS 0.000762007 Search for a local minimum. Step number 19 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 16 18 19 DE= 4.02D-05 DEPred=-7.62D-05 R=-5.27D-01 Trust test=-5.27D-01 RLast= 2.31D-01 DXMaxT set to 6.93D-02 ITU= -1 1 -1 1 -1 -1 1 -1 -1 0 0 -1 1 0 1 1 0 1 0 Eigenvalues --- 0.00133 0.00278 0.00443 0.01872 0.02433 Eigenvalues --- 0.03138 0.03557 0.03831 0.04201 0.04831 Eigenvalues --- 0.05169 0.05321 0.05379 0.09479 0.09870 Eigenvalues --- 0.12896 0.13176 0.14110 0.15825 0.15875 Eigenvalues --- 0.15984 0.16166 0.17044 0.20931 0.21967 Eigenvalues --- 0.22176 0.26079 0.28117 0.28499 0.33227 Eigenvalues --- 0.36847 0.36995 0.37108 0.37164 0.37219 Eigenvalues --- 0.37222 0.37226 0.37232 0.37324 0.38320 Eigenvalues --- 0.47018 0.72707 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-6.72619508D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.39534 0.60466 Iteration 1 RMS(Cart)= 0.03071343 RMS(Int)= 0.00027257 Iteration 2 RMS(Cart)= 0.00042284 RMS(Int)= 0.00000532 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02371 0.00020 0.00002 -0.00019 -0.00017 2.02354 R2 2.02878 -0.00003 -0.00024 0.00017 -0.00006 2.02872 R3 2.49305 -0.00476 -0.00512 -0.00193 -0.00705 2.48600 R4 2.03616 -0.00028 -0.00031 -0.00011 -0.00042 2.03574 R5 2.85867 -0.00015 -0.00044 0.00079 0.00035 2.85902 R6 2.05523 0.00005 -0.00047 0.00052 0.00005 2.05529 R7 2.05650 -0.00027 0.00022 -0.00063 -0.00041 2.05610 R8 2.91466 -0.00004 0.00022 0.00047 0.00069 2.91535 R9 2.05547 0.00007 0.00014 -0.00002 0.00012 2.05559 R10 2.04883 -0.00020 0.00002 -0.00024 -0.00022 2.04861 R11 2.85839 -0.00047 -0.00083 -0.00003 -0.00086 2.85753 R12 2.03512 -0.00007 0.00005 -0.00026 -0.00021 2.03491 R13 2.48441 0.00226 0.00291 -0.00010 0.00281 2.48722 R14 2.02808 0.00003 -0.00001 -0.00003 -0.00004 2.02804 R15 2.03177 -0.00007 0.00014 -0.00036 -0.00023 2.03154 A1 2.03020 0.00008 0.00065 -0.00016 0.00048 2.03068 A2 2.14121 -0.00025 -0.00206 0.00103 -0.00104 2.14017 A3 2.11144 0.00018 0.00140 -0.00065 0.00073 2.11217 A4 2.07465 0.00023 0.00013 -0.00083 -0.00069 2.07396 A5 2.22039 -0.00107 0.00036 -0.00111 -0.00073 2.21966 A6 1.98791 0.00085 -0.00038 0.00186 0.00150 1.98941 A7 1.88136 0.00071 0.00155 -0.00058 0.00097 1.88233 A8 1.89649 0.00027 -0.00057 0.00040 -0.00018 1.89631 A9 2.03181 -0.00158 -0.00183 0.00090 -0.00093 2.03087 A10 1.85159 -0.00023 -0.00064 0.00061 -0.00003 1.85156 A11 1.89328 0.00041 0.00050 0.00036 0.00086 1.89414 A12 1.90112 0.00052 0.00108 -0.00167 -0.00059 1.90053 A13 1.87233 0.00053 0.00093 0.00116 0.00208 1.87441 A14 1.92355 0.00037 -0.00078 0.00040 -0.00038 1.92317 A15 1.98087 -0.00128 -0.00094 -0.00120 -0.00215 1.97873 A16 1.86967 -0.00028 -0.00006 -0.00029 -0.00035 1.86932 A17 1.88493 0.00067 0.00149 0.00069 0.00219 1.88711 A18 1.92789 0.00007 -0.00049 -0.00065 -0.00113 1.92676 A19 2.01410 -0.00026 -0.00168 0.00053 -0.00115 2.01295 A20 2.18286 -0.00014 0.00092 -0.00122 -0.00030 2.18256 A21 2.08563 0.00041 0.00058 0.00095 0.00154 2.08717 A22 2.12546 0.00007 0.00118 -0.00152 -0.00031 2.12514 A23 2.12841 -0.00002 0.00004 -0.00053 -0.00048 2.12794 A24 2.02925 -0.00004 -0.00120 0.00204 0.00086 2.03011 D1 -3.12048 -0.00001 0.00214 -0.00297 -0.00083 -3.12131 D2 0.04559 -0.00026 -0.00635 0.00105 -0.00530 0.04029 D3 -0.00799 0.00040 0.00167 0.00620 0.00787 -0.00012 D4 -3.12510 0.00016 -0.00682 0.01022 0.00340 -3.12170 D5 2.07949 0.00023 0.05965 -0.02720 0.03246 2.11194 D6 -2.20432 0.00046 0.05941 -0.02658 0.03283 -2.17149 D7 -0.05117 0.00023 0.05905 -0.02783 0.03122 -0.01995 D8 -1.03866 0.00000 0.05151 -0.02332 0.02820 -1.01046 D9 0.96072 0.00023 0.05127 -0.02270 0.02857 0.98929 D10 3.11387 -0.00001 0.05091 -0.02395 0.02695 3.14083 D11 2.95641 0.00031 0.00481 0.01685 0.02166 2.97808 D12 0.92657 0.00015 0.00478 0.01633 0.02111 0.94768 D13 -1.24612 0.00073 0.00673 0.01777 0.02449 -1.22163 D14 0.83204 0.00016 0.00367 0.01670 0.02037 0.85240 D15 -1.19781 0.00000 0.00363 0.01618 0.01981 -1.17800 D16 2.91268 0.00057 0.00558 0.01762 0.02320 2.93588 D17 -1.17601 -0.00007 0.00359 0.01667 0.02026 -1.15575 D18 3.07733 -0.00022 0.00355 0.01615 0.01970 3.09703 D19 0.90463 0.00035 0.00550 0.01759 0.02309 0.92772 D20 -0.72288 -0.00028 -0.01245 -0.00512 -0.01757 -0.74045 D21 2.45618 -0.00052 -0.00724 -0.01328 -0.02052 2.43566 D22 1.35054 0.00005 -0.01086 -0.00394 -0.01481 1.33574 D23 -1.75359 -0.00019 -0.00565 -0.01211 -0.01775 -1.77134 D24 -2.89323 0.00014 -0.01034 -0.00424 -0.01458 -2.90781 D25 0.28583 -0.00010 -0.00512 -0.01241 -0.01753 0.26830 D26 3.10189 0.00035 0.00169 0.00337 0.00506 3.10695 D27 -0.02675 -0.00034 -0.01062 0.00457 -0.00604 -0.03280 D28 -0.00082 0.00011 0.00716 -0.00510 0.00206 0.00124 D29 -3.12946 -0.00058 -0.00515 -0.00389 -0.00905 -3.13851 Item Value Threshold Converged? Maximum Force 0.004761 0.000450 NO RMS Force 0.000762 0.000300 NO Maximum Displacement 0.101057 0.001800 NO RMS Displacement 0.030712 0.001200 NO Predicted change in Energy=-8.318629D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.426168 -1.191597 -0.735385 2 1 0 1.497384 -2.259963 -0.722716 3 1 0 0.502760 -0.771407 -0.384290 4 6 0 2.413825 -0.419666 -1.134488 5 1 0 2.282609 0.649151 -1.104200 6 6 0 3.757068 -0.859324 -1.674252 7 1 0 3.865132 -0.447608 -2.675108 8 1 0 4.540229 -0.401302 -1.073664 9 6 0 4.003889 -2.380733 -1.740782 10 1 0 4.925564 -2.536654 -2.297067 11 1 0 3.209593 -2.864626 -2.297707 12 6 0 4.160882 -3.023025 -0.380860 13 1 0 4.763229 -2.472662 0.321875 14 6 0 3.656163 -4.187468 -0.032052 15 1 0 3.826889 -4.608787 0.940102 16 1 0 3.052214 -4.769613 -0.704416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070812 0.000000 3 H 1.073550 1.821979 0.000000 4 C 1.315533 2.096691 2.082952 0.000000 5 H 2.063460 3.037277 2.388329 1.077267 0.000000 6 C 2.534752 2.823718 3.501750 1.512926 2.185060 7 H 3.203839 3.564084 4.081450 2.116738 2.484957 8 H 3.230538 3.582833 4.112587 2.127353 2.490228 9 C 3.011563 2.708065 4.085083 2.596474 3.542349 10 H 4.061256 3.782533 5.131862 3.484545 4.307841 11 H 2.901806 2.403721 3.920417 2.822083 3.824968 12 C 3.310359 2.791657 4.295538 3.224537 4.187602 13 H 3.727586 3.435427 4.641608 3.443179 4.234723 14 C 3.800368 2.975336 4.662349 4.117657 5.140918 15 H 4.499767 3.702504 5.246840 4.883586 5.848921 16 H 3.930290 2.952316 4.752667 4.417526 5.487724 6 7 8 9 10 6 C 0.000000 7 H 1.087612 0.000000 8 H 1.088040 1.738540 0.000000 9 C 1.542735 2.151555 2.156584 0.000000 10 H 2.136988 2.373087 2.490969 1.087772 0.000000 11 H 2.170175 2.532615 3.055624 1.084078 1.747032 12 C 2.552945 3.461765 2.738122 1.512142 2.119704 13 H 2.756763 3.726838 2.507546 2.199909 2.624749 14 C 3.712620 4.584317 4.025119 2.510969 3.076827 15 H 4.571454 5.512405 4.718796 3.490372 3.997510 16 H 4.089958 4.819147 4.629543 2.772451 3.321458 11 12 13 14 15 11 H 0.000000 12 C 2.145773 0.000000 13 H 3.070770 1.076828 0.000000 14 C 2.661303 1.316182 2.071574 0.000000 15 H 3.729150 2.090725 2.412876 1.073191 0.000000 16 H 2.488437 2.093896 3.042504 1.075045 1.824945 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 1.444520 1.380852 -0.161048 2 1 0 0.481339 1.609602 -0.569208 3 1 0 2.122489 2.205611 -0.048625 4 6 0 1.787674 0.165936 0.208890 5 1 0 2.766687 0.008132 0.629763 6 6 0 0.957738 -1.093714 0.092994 7 1 0 1.510843 -1.802192 -0.519406 8 1 0 0.874627 -1.547532 1.078374 9 6 0 -0.456011 -0.930189 -0.502494 10 1 0 -0.853830 -1.927881 -0.674536 11 1 0 -0.401151 -0.438133 -1.466908 12 6 0 -1.410291 -0.194358 0.411004 13 1 0 -1.359946 -0.472237 1.450142 14 6 0 -2.290473 0.702772 0.020145 15 1 0 -2.964891 1.170993 0.711281 16 1 0 -2.375104 1.005842 -1.007818 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7099266 2.3945528 1.8670271 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9117708503 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.004981 -0.001272 -0.004603 Ang= 0.79 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723483. 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. SCF Done: E(RHF) = -231.689158051 A.U. after 11 cycles NFock= 11 Conv=0.14D-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 -0.000055845 -0.000367722 0.000239806 2 1 -0.000119855 0.000003807 -0.000050897 3 1 -0.000067312 -0.000038574 0.000067114 4 6 0.000013557 0.000439582 -0.000401875 5 1 0.000091460 -0.000046176 0.000038444 6 6 0.000129240 0.000154923 0.000059521 7 1 0.000034360 -0.000003552 0.000065426 8 1 0.000015871 -0.000030934 -0.000020367 9 6 -0.000051521 -0.000159888 0.000048686 10 1 -0.000011746 0.000055086 -0.000001850 11 1 -0.000000919 -0.000023311 0.000024532 12 6 0.000186114 0.000137343 -0.000139327 13 1 -0.000023465 0.000067371 -0.000040157 14 6 -0.000035520 -0.000147916 0.000058559 15 1 -0.000081957 -0.000047537 0.000030064 16 1 -0.000022463 0.000007497 0.000022319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439582 RMS 0.000128583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000496289 RMS 0.000089746 Search for a local minimum. Step number 20 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 16 18 19 20 DE= -8.45D-05 DEPred=-8.32D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 1.1652D-01 3.2530D-01 Trust test= 1.02D+00 RLast= 1.08D-01 DXMaxT set to 1.17D-01 ITU= 1 -1 1 -1 1 -1 -1 1 -1 -1 0 0 -1 1 0 1 1 0 1 0 Eigenvalues --- 0.00152 0.00266 0.00451 0.02076 0.02518 Eigenvalues --- 0.03149 0.03570 0.03805 0.04192 0.04750 Eigenvalues --- 0.05121 0.05246 0.05351 0.09446 0.09854 Eigenvalues --- 0.12893 0.13162 0.14109 0.15732 0.15882 Eigenvalues --- 0.16015 0.16190 0.17057 0.21038 0.21797 Eigenvalues --- 0.22165 0.25698 0.28119 0.28191 0.33083 Eigenvalues --- 0.36837 0.36976 0.37091 0.37182 0.37218 Eigenvalues --- 0.37222 0.37225 0.37237 0.37297 0.38323 Eigenvalues --- 0.49690 0.71536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-1.11665410D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95854 0.01038 0.03108 Iteration 1 RMS(Cart)= 0.00395461 RMS(Int)= 0.00000808 Iteration 2 RMS(Cart)= 0.00001220 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02354 -0.00001 0.00001 -0.00004 -0.00003 2.02351 R2 2.02872 0.00006 -0.00001 0.00016 0.00015 2.02886 R3 2.48600 0.00050 0.00003 0.00095 0.00098 2.48697 R4 2.03574 -0.00006 0.00000 -0.00014 -0.00014 2.03560 R5 2.85902 0.00008 -0.00004 0.00041 0.00038 2.85939 R6 2.05529 -0.00006 -0.00003 -0.00010 -0.00012 2.05516 R7 2.05610 -0.00001 0.00003 -0.00010 -0.00007 2.05603 R8 2.91535 0.00010 -0.00002 0.00062 0.00060 2.91595 R9 2.05559 -0.00002 0.00000 -0.00001 -0.00001 2.05558 R10 2.04861 0.00000 0.00001 -0.00006 -0.00005 2.04856 R11 2.85753 -0.00007 -0.00001 -0.00005 -0.00006 2.85747 R12 2.03491 0.00000 0.00001 -0.00005 -0.00004 2.03487 R13 2.48722 0.00025 0.00003 0.00042 0.00045 2.48768 R14 2.02804 0.00003 0.00000 0.00011 0.00011 2.02815 R15 2.03154 -0.00001 0.00002 -0.00008 -0.00007 2.03147 A1 2.03068 -0.00011 0.00001 -0.00041 -0.00040 2.03028 A2 2.14017 0.00008 -0.00006 0.00024 0.00017 2.14034 A3 2.11217 0.00003 0.00004 0.00021 0.00025 2.11243 A4 2.07396 0.00014 0.00004 0.00034 0.00037 2.07434 A5 2.21966 -0.00016 0.00005 -0.00051 -0.00047 2.21919 A6 1.98941 0.00001 -0.00008 0.00023 0.00015 1.98956 A7 1.88233 0.00005 0.00004 0.00034 0.00038 1.88271 A8 1.89631 0.00009 -0.00002 0.00009 0.00006 1.89638 A9 2.03087 -0.00017 -0.00006 -0.00028 -0.00034 2.03053 A10 1.85156 -0.00003 -0.00003 -0.00010 -0.00013 1.85143 A11 1.89414 0.00006 -0.00001 0.00025 0.00024 1.89437 A12 1.90053 0.00001 0.00008 -0.00027 -0.00019 1.90033 A13 1.87441 -0.00001 -0.00004 -0.00017 -0.00021 1.87420 A14 1.92317 0.00005 -0.00002 0.00019 0.00017 1.92334 A15 1.97873 -0.00010 0.00004 -0.00046 -0.00042 1.97831 A16 1.86932 0.00000 0.00001 0.00015 0.00016 1.86948 A17 1.88711 0.00005 -0.00001 0.00038 0.00037 1.88748 A18 1.92676 0.00001 0.00002 -0.00006 -0.00004 1.92672 A19 2.01295 -0.00008 -0.00004 -0.00026 -0.00030 2.01265 A20 2.18256 0.00001 0.00006 0.00022 0.00028 2.18284 A21 2.08717 0.00007 -0.00003 0.00010 0.00007 2.08724 A22 2.12514 0.00009 0.00007 0.00043 0.00051 2.12565 A23 2.12794 -0.00003 0.00002 -0.00040 -0.00038 2.12756 A24 2.03011 -0.00006 -0.00010 -0.00003 -0.00013 2.02998 D1 -3.12131 -0.00003 0.00014 -0.00055 -0.00041 -3.12172 D2 0.04029 -0.00012 -0.00011 -0.00408 -0.00419 0.03611 D3 -0.00012 0.00001 -0.00024 0.00182 0.00158 0.00146 D4 -3.12170 -0.00008 -0.00049 -0.00171 -0.00220 -3.12390 D5 2.11194 0.00003 0.00172 0.00283 0.00455 2.11650 D6 -2.17149 0.00007 0.00169 0.00294 0.00463 -2.16686 D7 -0.01995 0.00002 0.00174 0.00244 0.00418 -0.01577 D8 -1.01046 -0.00006 0.00148 -0.00055 0.00093 -1.00953 D9 0.98929 -0.00002 0.00145 -0.00044 0.00101 0.99030 D10 3.14083 -0.00006 0.00150 -0.00094 0.00056 3.14139 D11 2.97808 0.00000 -0.00065 -0.00291 -0.00356 2.97452 D12 0.94768 -0.00002 -0.00063 -0.00310 -0.00372 0.94395 D13 -1.22163 0.00000 -0.00067 -0.00282 -0.00349 -1.22512 D14 0.85240 0.00000 -0.00066 -0.00335 -0.00401 0.84839 D15 -1.17800 -0.00002 -0.00063 -0.00354 -0.00418 -1.18217 D16 2.93588 0.00000 -0.00067 -0.00327 -0.00394 2.93194 D17 -1.15575 0.00000 -0.00066 -0.00322 -0.00388 -1.15963 D18 3.09703 -0.00002 -0.00063 -0.00341 -0.00405 3.09299 D19 0.92772 0.00000 -0.00067 -0.00314 -0.00381 0.92391 D20 -0.74045 0.00002 0.00009 -0.00508 -0.00499 -0.74545 D21 2.43566 -0.00004 0.00048 -0.00721 -0.00673 2.42893 D22 1.33574 -0.00001 0.00006 -0.00532 -0.00526 1.33047 D23 -1.77134 -0.00007 0.00045 -0.00744 -0.00700 -1.77833 D24 -2.90781 0.00002 0.00007 -0.00495 -0.00487 -2.91269 D25 0.26830 -0.00004 0.00046 -0.00707 -0.00661 0.26169 D26 3.10695 0.00008 -0.00012 0.00204 0.00191 3.10886 D27 -0.03280 0.00000 -0.00030 0.00166 0.00136 -0.03143 D28 0.00124 0.00002 0.00028 -0.00017 0.00012 0.00135 D29 -3.13851 -0.00005 0.00011 -0.00054 -0.00043 -3.13894 Item Value Threshold Converged? Maximum Force 0.000496 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.014524 0.001800 NO RMS Displacement 0.003954 0.001200 NO Predicted change in Energy=-1.862752D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.426369 -1.194201 -0.735619 2 1 0 1.498525 -2.262500 -0.724235 3 1 0 0.502303 -0.775616 -0.384102 4 6 0 2.412941 -0.420496 -1.135671 5 1 0 2.280921 0.648119 -1.104437 6 6 0 3.757585 -0.858876 -1.673540 7 1 0 3.867996 -0.445455 -2.673365 8 1 0 4.539408 -0.401908 -1.070477 9 6 0 4.004681 -2.380489 -1.741756 10 1 0 4.925553 -2.535514 -2.299610 11 1 0 3.209647 -2.864251 -2.297691 12 6 0 4.163720 -3.023339 -0.382371 13 1 0 4.770915 -2.475281 0.317956 14 6 0 3.653775 -4.184914 -0.030704 15 1 0 3.824628 -4.606390 0.941422 16 1 0 3.044633 -4.764175 -0.700812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070793 0.000000 3 H 1.073627 1.821805 0.000000 4 C 1.316049 2.097240 2.083627 0.000000 5 H 2.064081 3.037828 2.389432 1.077192 0.000000 6 C 2.535096 2.823951 3.502349 1.513126 2.185280 7 H 3.205780 3.565831 4.083824 2.117146 2.485205 8 H 3.229686 3.581712 4.112054 2.127548 2.490878 9 C 3.011193 2.707414 4.084789 2.596642 3.542596 10 H 4.060724 3.781648 5.131428 3.484433 4.307904 11 H 2.899865 2.401210 3.918409 2.820810 3.824020 12 C 3.311135 2.792671 4.296305 3.226062 4.188784 13 H 3.733252 3.440927 4.647881 3.448944 4.240153 14 C 3.795076 2.970145 4.656177 4.114786 5.137687 15 H 4.495235 3.698512 5.241153 4.881483 5.846232 16 H 3.919784 2.940982 4.740501 4.410860 5.480793 6 7 8 9 10 6 C 0.000000 7 H 1.087546 0.000000 8 H 1.088004 1.738373 0.000000 9 C 1.543054 2.151961 2.156695 0.000000 10 H 2.137107 2.372018 2.492419 1.087767 0.000000 11 H 2.170559 2.534783 3.055724 1.084052 1.747112 12 C 2.552834 3.461443 2.736153 1.512110 2.119945 13 H 2.757836 3.726051 2.506036 2.199662 2.622822 14 C 3.711093 4.584005 4.022015 2.511331 3.079914 15 H 4.570162 5.511982 4.715540 3.490917 4.000606 16 H 4.087281 4.818738 4.626055 2.772583 3.325800 11 12 13 14 15 11 H 0.000000 12 C 2.145697 0.000000 13 H 3.070906 1.076806 0.000000 14 C 2.660946 1.316423 2.071813 0.000000 15 H 3.728955 2.091282 2.413668 1.073248 0.000000 16 H 2.487361 2.093865 3.042528 1.075009 1.824889 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 1.442311 1.381638 -0.160043 2 1 0 0.479313 1.609280 -0.569205 3 1 0 2.118971 2.207496 -0.047063 4 6 0 1.787544 0.166336 0.208521 5 1 0 2.766270 0.009378 0.630188 6 6 0 0.957772 -1.093756 0.093645 7 1 0 1.511471 -1.803496 -0.516636 8 1 0 0.873191 -1.545839 1.079657 9 6 0 -0.455539 -0.930774 -0.503853 10 1 0 -0.851720 -1.928703 -0.678253 11 1 0 -0.399968 -0.436762 -1.467197 12 6 0 -1.411591 -0.197615 0.409886 13 1 0 -1.365324 -0.481032 1.447694 14 6 0 -2.287539 0.704821 0.020921 15 1 0 -2.962544 1.172309 0.712069 16 1 0 -2.367411 1.013471 -1.005723 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7018736 2.3975820 1.8679684 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9100538301 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000410 0.000160 -0.000055 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=4723510. 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. SCF Done: E(RHF) = -231.689159924 A.U. after 9 cycles NFock= 9 Conv=0.46D-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 0.000260535 0.000079922 -0.000162672 2 1 -0.000046705 0.000030509 0.000022522 3 1 0.000003044 -0.000004405 0.000035573 4 6 -0.000245695 -0.000085447 0.000090470 5 1 0.000028412 -0.000017890 -0.000003298 6 6 -0.000014963 0.000031698 0.000000826 7 1 0.000007435 -0.000019107 0.000020117 8 1 0.000007582 -0.000001068 0.000008923 9 6 -0.000009219 -0.000084642 0.000042296 10 1 -0.000007853 0.000018014 0.000018341 11 1 0.000001862 -0.000000161 -0.000003609 12 6 -0.000014728 -0.000088869 0.000012838 13 1 0.000004273 0.000048241 -0.000017603 14 6 0.000089179 0.000117022 -0.000053520 15 1 -0.000024396 -0.000000749 -0.000020207 16 1 -0.000038763 -0.000023066 0.000009004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260535 RMS 0.000069697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000256702 RMS 0.000040512 Search for a local minimum. Step number 21 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 16 18 19 20 21 DE= -1.87D-06 DEPred=-1.86D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 1.9596D-01 6.3235D-02 Trust test= 1.01D+00 RLast= 2.11D-02 DXMaxT set to 1.17D-01 ITU= 1 1 -1 1 -1 1 -1 -1 1 -1 -1 0 0 -1 1 0 1 1 0 1 ITU= 0 Eigenvalues --- 0.00157 0.00231 0.00452 0.01988 0.02421 Eigenvalues --- 0.03153 0.03605 0.03836 0.04233 0.05056 Eigenvalues --- 0.05127 0.05213 0.05374 0.09465 0.09809 Eigenvalues --- 0.12785 0.13112 0.14366 0.15573 0.15910 Eigenvalues --- 0.16021 0.16193 0.17101 0.21015 0.21600 Eigenvalues --- 0.22263 0.26062 0.27871 0.28175 0.32876 Eigenvalues --- 0.36934 0.37025 0.37098 0.37167 0.37217 Eigenvalues --- 0.37220 0.37228 0.37285 0.37464 0.38305 Eigenvalues --- 0.57656 0.73060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-2.23497649D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02710 0.00281 -0.00984 -0.02007 Iteration 1 RMS(Cart)= 0.00288378 RMS(Int)= 0.00000392 Iteration 2 RMS(Cart)= 0.00000516 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02351 -0.00003 -0.00001 -0.00012 -0.00012 2.02338 R2 2.02886 0.00001 0.00001 0.00002 0.00003 2.02889 R3 2.48697 -0.00026 -0.00001 -0.00093 -0.00094 2.48603 R4 2.03560 -0.00002 -0.00001 -0.00012 -0.00013 2.03547 R5 2.85939 -0.00001 0.00004 -0.00017 -0.00014 2.85925 R6 2.05516 -0.00003 0.00001 -0.00009 -0.00008 2.05508 R7 2.05603 0.00001 -0.00002 0.00002 0.00000 2.05603 R8 2.91595 0.00001 0.00003 -0.00004 -0.00002 2.91593 R9 2.05558 -0.00002 0.00000 -0.00006 -0.00006 2.05553 R10 2.04856 0.00000 -0.00001 0.00004 0.00003 2.04859 R11 2.85747 -0.00008 0.00000 -0.00053 -0.00053 2.85695 R12 2.03487 0.00002 -0.00001 0.00003 0.00002 2.03489 R13 2.48768 -0.00011 0.00000 -0.00028 -0.00028 2.48740 R14 2.02815 -0.00002 0.00000 -0.00008 -0.00008 2.02807 R15 2.03147 0.00003 -0.00001 0.00009 0.00007 2.03155 A1 2.03028 -0.00004 -0.00002 -0.00039 -0.00041 2.02987 A2 2.14034 0.00006 0.00004 0.00037 0.00041 2.14075 A3 2.11243 -0.00002 -0.00002 0.00002 0.00000 2.11242 A4 2.07434 0.00003 -0.00001 0.00052 0.00051 2.07484 A5 2.21919 -0.00002 -0.00005 -0.00012 -0.00017 2.21902 A6 1.98956 -0.00002 0.00006 -0.00038 -0.00032 1.98924 A7 1.88271 0.00000 -0.00001 0.00032 0.00031 1.88302 A8 1.89638 0.00000 0.00002 0.00000 0.00002 1.89639 A9 2.03053 0.00001 0.00002 -0.00021 -0.00019 2.03035 A10 1.85143 0.00000 0.00002 -0.00012 -0.00010 1.85133 A11 1.89437 -0.00001 0.00002 0.00007 0.00008 1.89446 A12 1.90033 -0.00001 -0.00006 -0.00006 -0.00012 1.90022 A13 1.87420 0.00000 0.00003 -0.00026 -0.00023 1.87397 A14 1.92334 0.00001 0.00002 0.00034 0.00036 1.92369 A15 1.97831 -0.00004 -0.00004 -0.00048 -0.00053 1.97778 A16 1.86948 0.00000 0.00000 0.00005 0.00004 1.86953 A17 1.88748 0.00000 0.00003 0.00004 0.00006 1.88754 A18 1.92672 0.00002 -0.00002 0.00032 0.00030 1.92702 A19 2.01265 -0.00004 0.00001 -0.00059 -0.00058 2.01207 A20 2.18284 -0.00002 -0.00003 -0.00005 -0.00009 2.18275 A21 2.08724 0.00006 0.00003 0.00066 0.00069 2.08793 A22 2.12565 0.00001 -0.00003 0.00015 0.00011 2.12576 A23 2.12756 0.00002 -0.00003 0.00015 0.00012 2.12768 A24 2.02998 -0.00003 0.00006 -0.00030 -0.00024 2.02974 D1 -3.12172 0.00001 -0.00011 0.00077 0.00067 -3.12105 D2 0.03611 0.00000 -0.00006 -0.00053 -0.00059 0.03552 D3 0.00146 -0.00003 0.00022 -0.00005 0.00017 0.00163 D4 -3.12390 -0.00003 0.00027 -0.00136 -0.00109 -3.12499 D5 2.11650 -0.00001 -0.00089 -0.00154 -0.00242 2.11408 D6 -2.16686 0.00000 -0.00086 -0.00150 -0.00237 -2.16923 D7 -0.01577 -0.00001 -0.00091 -0.00173 -0.00265 -0.01842 D8 -1.00953 -0.00001 -0.00084 -0.00279 -0.00363 -1.01317 D9 0.99030 -0.00001 -0.00082 -0.00276 -0.00358 0.98672 D10 3.14139 -0.00001 -0.00087 -0.00299 -0.00386 3.13753 D11 2.97452 0.00001 0.00039 -0.00196 -0.00157 2.97295 D12 0.94395 0.00000 0.00037 -0.00205 -0.00168 0.94227 D13 -1.22512 -0.00001 0.00041 -0.00238 -0.00197 -1.22709 D14 0.84839 0.00000 0.00038 -0.00229 -0.00192 0.84648 D15 -1.18217 -0.00001 0.00036 -0.00238 -0.00202 -1.18420 D16 2.93194 -0.00002 0.00040 -0.00271 -0.00231 2.92963 D17 -1.15963 0.00001 0.00038 -0.00216 -0.00178 -1.16141 D18 3.09299 0.00000 0.00036 -0.00225 -0.00189 3.09110 D19 0.92391 -0.00001 0.00040 -0.00258 -0.00217 0.92174 D20 -0.74545 0.00001 -0.00025 -0.00127 -0.00151 -0.74696 D21 2.42893 0.00000 -0.00056 -0.00190 -0.00246 2.42647 D22 1.33047 -0.00001 -0.00022 -0.00186 -0.00208 1.32839 D23 -1.77833 -0.00002 -0.00053 -0.00249 -0.00303 -1.78136 D24 -2.91269 0.00000 -0.00023 -0.00160 -0.00183 -2.91451 D25 0.26169 -0.00001 -0.00053 -0.00223 -0.00277 0.25892 D26 3.10886 0.00002 0.00015 0.00099 0.00114 3.11000 D27 -0.03143 -0.00002 0.00021 0.00013 0.00034 -0.03109 D28 0.00135 0.00001 -0.00017 0.00035 0.00018 0.00153 D29 -3.13894 -0.00003 -0.00011 -0.00051 -0.00062 -3.13956 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.011804 0.001800 NO RMS Displacement 0.002884 0.001200 NO Predicted change in Energy=-4.457447D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425642 -1.195027 -0.738256 2 1 0 1.496321 -2.263392 -0.730482 3 1 0 0.501949 -0.776762 -0.385331 4 6 0 2.412829 -0.421176 -1.134856 5 1 0 2.282590 0.647461 -1.099504 6 6 0 3.757469 -0.859196 -1.672824 7 1 0 3.868423 -0.445045 -2.672239 8 1 0 4.539232 -0.402908 -1.069168 9 6 0 4.004266 -2.380807 -1.741967 10 1 0 4.924327 -2.535486 -2.301193 11 1 0 3.208483 -2.864616 -2.296824 12 6 0 4.165544 -3.023281 -0.382978 13 1 0 4.775284 -2.475407 0.315295 14 6 0 3.653913 -4.183397 -0.029512 15 1 0 3.825506 -4.604494 0.942602 16 1 0 3.041821 -4.761754 -0.697774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070728 0.000000 3 H 1.073644 1.821530 0.000000 4 C 1.315551 2.096965 2.083193 0.000000 5 H 2.063886 3.037674 2.389381 1.077124 0.000000 6 C 2.534485 2.823573 3.501834 1.513052 2.184943 7 H 3.204675 3.564221 4.083275 2.117279 2.486348 8 H 3.229767 3.582654 4.111819 2.127496 2.489302 9 C 3.010450 2.706783 4.084072 2.596423 3.542222 10 H 4.059606 3.780528 5.130406 3.484003 4.307433 11 H 2.897444 2.397164 3.916410 2.820219 3.824335 12 C 3.312973 2.796952 4.297532 3.226187 4.187275 13 H 3.737572 3.448217 4.651630 3.450217 4.238807 14 C 3.794452 2.972034 4.654745 4.112953 5.134453 15 H 4.495452 3.702036 5.240321 4.879717 5.842416 16 H 3.916020 2.937934 4.735898 4.407640 5.476990 6 7 8 9 10 6 C 0.000000 7 H 1.087503 0.000000 8 H 1.088004 1.738274 0.000000 9 C 1.543046 2.151984 2.156602 0.000000 10 H 2.136904 2.371193 2.492804 1.087737 0.000000 11 H 2.170823 2.535898 3.055820 1.084069 1.747131 12 C 2.552154 3.460679 2.734383 1.511832 2.119727 13 H 2.756938 3.724263 2.503540 2.199034 2.621418 14 C 3.709651 4.583154 4.019549 2.510893 3.080600 15 H 4.568626 5.510893 4.712743 3.490509 4.001300 16 H 4.085686 4.818274 4.623819 2.772282 3.327318 11 12 13 14 15 11 H 0.000000 12 C 2.145681 0.000000 13 H 3.070752 1.076817 0.000000 14 C 2.660507 1.316273 2.072099 0.000000 15 H 3.728508 2.091177 2.414250 1.073206 0.000000 16 H 2.486739 2.093833 3.042792 1.075048 1.824753 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 1.443473 1.380536 -0.160508 2 1 0 0.482272 1.608559 -0.573493 3 1 0 2.119764 2.206384 -0.045101 4 6 0 1.786851 0.165855 0.210052 5 1 0 2.763524 0.008516 0.636142 6 6 0 0.956763 -1.093780 0.093431 7 1 0 1.510679 -1.803597 -0.516488 8 1 0 0.870700 -1.546362 1.079085 9 6 0 -0.455788 -0.929570 -0.505506 10 1 0 -0.851463 -1.927211 -0.682500 11 1 0 -0.399411 -0.433361 -1.467694 12 6 0 -1.412444 -0.199002 0.409214 13 1 0 -1.367642 -0.486662 1.445930 14 6 0 -2.286116 0.706270 0.022233 15 1 0 -2.961203 1.172674 0.713966 16 1 0 -2.363664 1.019204 -1.003334 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7015761 2.3982814 1.8688293 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9354007906 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000458 0.000132 0.000258 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=4723510. 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. SCF Done: E(RHF) = -231.689159920 A.U. after 9 cycles NFock= 9 Conv=0.52D-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 -0.000294137 -0.000183436 0.000086217 2 1 -0.000014993 -0.000024567 0.000006702 3 1 -0.000010875 -0.000008391 0.000007018 4 6 0.000330117 0.000242523 -0.000013490 5 1 -0.000047320 0.000024137 -0.000027447 6 6 0.000000047 0.000003866 -0.000060375 7 1 -0.000015277 0.000004468 -0.000011543 8 1 -0.000003985 -0.000001713 0.000011501 9 6 0.000057739 -0.000016298 -0.000079405 10 1 0.000006941 -0.000011737 -0.000007372 11 1 0.000022346 0.000020012 0.000001846 12 6 -0.000037839 0.000040998 -0.000001691 13 1 0.000005495 -0.000034144 0.000028735 14 6 -0.000010087 -0.000034174 0.000048932 15 1 0.000014249 -0.000022819 0.000005494 16 1 -0.000002420 0.000001275 0.000004878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330117 RMS 0.000082297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000397549 RMS 0.000054740 Search for a local minimum. Step number 22 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 16 18 19 20 21 22 DE= 4.50D-09 DEPred=-4.46D-07 R=-1.01D-02 Trust test=-1.01D-02 RLast= 1.15D-02 DXMaxT set to 5.83D-02 ITU= -1 1 1 -1 1 -1 1 -1 -1 1 -1 -1 0 0 -1 1 0 1 1 0 ITU= 1 0 Eigenvalues --- 0.00157 0.00203 0.00586 0.01989 0.02332 Eigenvalues --- 0.03079 0.03598 0.03839 0.04378 0.04937 Eigenvalues --- 0.05150 0.05356 0.05368 0.09443 0.09797 Eigenvalues --- 0.13102 0.13230 0.14305 0.15637 0.15904 Eigenvalues --- 0.16120 0.16251 0.16816 0.20869 0.21516 Eigenvalues --- 0.22416 0.25726 0.28164 0.28366 0.35362 Eigenvalues --- 0.36940 0.36986 0.37127 0.37184 0.37219 Eigenvalues --- 0.37225 0.37263 0.37368 0.37577 0.38929 Eigenvalues --- 0.67610 0.74030 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.85305601D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.48742 0.55016 -0.02338 -0.00200 -0.01221 Iteration 1 RMS(Cart)= 0.00100698 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02338 0.00002 0.00006 -0.00002 0.00004 2.02342 R2 2.02889 0.00001 -0.00001 0.00002 0.00001 2.02890 R3 2.48603 0.00040 0.00052 0.00005 0.00057 2.48660 R4 2.03547 0.00003 0.00006 0.00000 0.00006 2.03553 R5 2.85925 0.00007 0.00010 0.00007 0.00017 2.85943 R6 2.05508 0.00001 0.00005 -0.00002 0.00002 2.05511 R7 2.05603 0.00000 -0.00001 0.00002 0.00001 2.05604 R8 2.91593 0.00007 0.00004 0.00016 0.00020 2.91613 R9 2.05553 0.00001 0.00003 -0.00002 0.00001 2.05554 R10 2.04859 -0.00003 -0.00002 -0.00003 -0.00005 2.04854 R11 2.85695 0.00010 0.00027 -0.00003 0.00024 2.85719 R12 2.03489 0.00000 -0.00002 0.00003 0.00002 2.03491 R13 2.48740 0.00006 0.00014 -0.00006 0.00009 2.48748 R14 2.02807 0.00002 0.00004 -0.00001 0.00004 2.02810 R15 2.03155 0.00000 -0.00005 0.00004 0.00000 2.03154 A1 2.02987 -0.00002 0.00019 -0.00021 -0.00002 2.02985 A2 2.14075 0.00002 -0.00018 0.00023 0.00006 2.14080 A3 2.11242 0.00001 -0.00001 -0.00003 -0.00004 2.11238 A4 2.07484 -0.00004 -0.00026 -0.00001 -0.00027 2.07457 A5 2.21902 0.00002 0.00005 0.00003 0.00008 2.21910 A6 1.98924 0.00002 0.00020 -0.00002 0.00018 1.98942 A7 1.88302 -0.00002 -0.00016 0.00005 -0.00011 1.88291 A8 1.89639 -0.00003 0.00000 -0.00016 -0.00016 1.89623 A9 2.03035 0.00006 0.00011 0.00018 0.00029 2.03063 A10 1.85133 0.00001 0.00006 0.00004 0.00010 1.85142 A11 1.89446 -0.00002 -0.00003 -0.00001 -0.00005 1.89441 A12 1.90022 -0.00001 0.00002 -0.00010 -0.00008 1.90013 A13 1.87397 0.00001 0.00012 -0.00007 0.00006 1.87403 A14 1.92369 -0.00002 -0.00017 0.00003 -0.00013 1.92356 A15 1.97778 0.00002 0.00024 -0.00006 0.00019 1.97797 A16 1.86953 0.00000 -0.00002 0.00001 -0.00001 1.86952 A17 1.88754 0.00000 -0.00002 -0.00003 -0.00005 1.88750 A18 1.92702 0.00000 -0.00016 0.00011 -0.00006 1.92696 A19 2.01207 0.00002 0.00030 -0.00011 0.00019 2.01226 A20 2.18275 0.00004 0.00003 0.00009 0.00013 2.18288 A21 2.08793 -0.00007 -0.00034 0.00001 -0.00033 2.08760 A22 2.12576 0.00001 -0.00007 0.00009 0.00002 2.12579 A23 2.12768 0.00000 -0.00008 0.00008 0.00000 2.12768 A24 2.02974 -0.00001 0.00015 -0.00018 -0.00002 2.02972 D1 -3.12105 -0.00001 -0.00041 -0.00002 -0.00043 -3.12149 D2 0.03552 0.00001 0.00020 0.00024 0.00043 0.03595 D3 0.00163 -0.00001 0.00005 -0.00067 -0.00062 0.00101 D4 -3.12499 0.00001 0.00066 -0.00041 0.00025 -3.12474 D5 2.11408 0.00000 0.00067 -0.00065 0.00001 2.11409 D6 -2.16923 -0.00001 0.00066 -0.00067 -0.00001 -2.16924 D7 -0.01842 -0.00001 0.00077 -0.00080 -0.00004 -0.01846 D8 -1.01317 0.00002 0.00126 -0.00041 0.00085 -1.01232 D9 0.98672 0.00001 0.00124 -0.00042 0.00082 0.98754 D10 3.13753 0.00001 0.00135 -0.00056 0.00080 3.13832 D11 2.97295 0.00000 0.00088 0.00066 0.00154 2.97449 D12 0.94227 0.00001 0.00093 0.00066 0.00159 0.94386 D13 -1.22709 0.00002 0.00109 0.00054 0.00163 -1.22546 D14 0.84648 0.00000 0.00105 0.00047 0.00152 0.84799 D15 -1.18420 0.00001 0.00109 0.00048 0.00157 -1.18263 D16 2.92963 0.00001 0.00125 0.00035 0.00161 2.93123 D17 -1.16141 0.00000 0.00098 0.00049 0.00147 -1.15994 D18 3.09110 0.00001 0.00103 0.00049 0.00152 3.09262 D19 0.92174 0.00001 0.00119 0.00037 0.00156 0.92330 D20 -0.74696 -0.00002 0.00059 -0.00115 -0.00056 -0.74752 D21 2.42647 -0.00001 0.00086 -0.00096 -0.00010 2.42637 D22 1.32839 0.00000 0.00088 -0.00129 -0.00041 1.32798 D23 -1.78136 0.00001 0.00115 -0.00110 0.00005 -1.78131 D24 -2.91451 -0.00001 0.00075 -0.00123 -0.00048 -2.91499 D25 0.25892 0.00001 0.00102 -0.00105 -0.00002 0.25890 D26 3.11000 -0.00002 -0.00047 -0.00014 -0.00061 3.10939 D27 -0.03109 -0.00001 0.00001 -0.00039 -0.00038 -0.03148 D28 0.00153 -0.00001 -0.00020 0.00006 -0.00015 0.00138 D29 -3.13956 0.00000 0.00028 -0.00020 0.00008 -3.13948 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.003440 0.001800 NO RMS Displacement 0.001007 0.001200 YES Predicted change in Energy=-2.899467D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425784 -1.194997 -0.737285 2 1 0 1.496658 -2.263362 -0.728661 3 1 0 0.502153 -0.776622 -0.384306 4 6 0 2.412917 -0.421051 -1.134838 5 1 0 2.282018 0.647571 -1.100575 6 6 0 3.757442 -0.859093 -1.673331 7 1 0 3.867715 -0.445290 -2.672980 8 1 0 4.539312 -0.402314 -1.070179 9 6 0 4.004918 -2.380719 -1.742059 10 1 0 4.925594 -2.535163 -2.300349 11 1 0 3.209858 -2.864756 -2.297697 12 6 0 4.165026 -3.023297 -0.382838 13 1 0 4.774240 -2.475656 0.316092 14 6 0 3.653422 -4.183608 -0.029805 15 1 0 3.824674 -4.604903 0.942303 16 1 0 3.041868 -4.762023 -0.698505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070747 0.000000 3 H 1.073650 1.821542 0.000000 4 C 1.315854 2.097288 2.083446 0.000000 5 H 2.064019 3.037867 2.389411 1.077154 0.000000 6 C 2.534885 2.824095 3.502184 1.513143 2.185168 7 H 3.204997 3.564782 4.083480 2.117287 2.486209 8 H 3.230050 3.582998 4.112077 2.127461 2.489691 9 C 3.011219 2.707788 4.084848 2.596822 3.542658 10 H 4.060528 3.781756 5.131326 3.484455 4.307870 11 H 2.899293 2.399709 3.918295 2.821179 3.824974 12 C 3.312365 2.795941 4.296998 3.226000 4.187618 13 H 3.736556 3.446611 4.650591 3.449992 4.239418 14 C 3.794034 2.971091 4.654430 4.113002 5.134938 15 H 4.494792 3.700622 5.239730 4.879774 5.843084 16 H 3.916236 2.938009 4.736274 4.407948 5.477476 6 7 8 9 10 6 C 0.000000 7 H 1.087515 0.000000 8 H 1.088008 1.738350 0.000000 9 C 1.543151 2.152051 2.156637 0.000000 10 H 2.137040 2.371820 2.492303 1.087743 0.000000 11 H 2.170798 2.535237 3.055792 1.084042 1.747108 12 C 2.552505 3.461108 2.735339 1.511960 2.119808 13 H 2.757709 3.725416 2.505131 2.199285 2.621490 14 C 3.710041 4.583374 4.020617 2.511130 3.080773 15 H 4.569153 5.511307 4.714080 3.490742 4.001330 16 H 4.085976 4.818170 4.624667 2.772559 3.327647 11 12 13 14 15 11 H 0.000000 12 C 2.145732 0.000000 13 H 3.070925 1.076827 0.000000 14 C 2.660724 1.316318 2.071951 0.000000 15 H 3.728768 2.091247 2.414024 1.073225 0.000000 16 H 2.487018 2.093872 3.042696 1.075045 1.824753 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 1.442924 1.381060 -0.160558 2 1 0 0.481321 1.608997 -0.572703 3 1 0 2.119148 2.207024 -0.045540 4 6 0 1.786914 0.166142 0.209737 5 1 0 2.764224 0.009159 0.634571 6 6 0 0.957181 -1.093859 0.093362 7 1 0 1.511158 -1.803332 -0.516922 8 1 0 0.871873 -1.546472 1.079072 9 6 0 -0.455911 -0.930511 -0.504805 10 1 0 -0.851731 -1.928389 -0.680161 11 1 0 -0.400112 -0.435669 -1.467698 12 6 0 -1.412175 -0.198580 0.409449 13 1 0 -1.367272 -0.484924 1.446535 14 6 0 -2.286147 0.706170 0.021774 15 1 0 -2.961217 1.173106 0.713194 16 1 0 -2.364108 1.017966 -1.004105 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6994277 2.3984872 1.8685663 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9196898162 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000203 -0.000048 -0.000077 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4723510. 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. SCF Done: E(RHF) = -231.689160197 A.U. after 8 cycles NFock= 8 Conv=0.38D-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 0.000013166 0.000014126 -0.000007960 2 1 0.000001495 -0.000003732 -0.000000962 3 1 -0.000003567 0.000000591 -0.000002773 4 6 -0.000000641 -0.000021394 0.000015984 5 1 -0.000002914 0.000002463 -0.000005939 6 6 -0.000000325 0.000002865 0.000001449 7 1 -0.000001946 -0.000003544 -0.000000564 8 1 0.000003730 0.000000233 0.000000833 9 6 -0.000005483 -0.000000764 -0.000000511 10 1 0.000000869 0.000003602 -0.000002110 11 1 -0.000002898 0.000002623 0.000001172 12 6 -0.000005283 0.000012544 -0.000000538 13 1 0.000002139 -0.000002661 0.000001062 14 6 0.000003279 -0.000003258 0.000000268 15 1 0.000000218 -0.000001181 -0.000000252 16 1 -0.000001838 -0.000002515 0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021394 RMS 0.000005731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018317 RMS 0.000004010 Search for a local minimum. Step number 23 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 16 18 19 20 21 22 23 DE= -2.78D-07 DEPred=-2.90D-07 R= 9.58D-01 Trust test= 9.58D-01 RLast= 5.18D-03 DXMaxT set to 5.83D-02 ITU= 0 -1 1 1 -1 1 -1 1 -1 -1 1 -1 -1 0 0 -1 1 0 1 1 ITU= 0 1 0 Eigenvalues --- 0.00161 0.00218 0.00617 0.02074 0.02544 Eigenvalues --- 0.03050 0.03599 0.03871 0.04421 0.05036 Eigenvalues --- 0.05163 0.05349 0.05416 0.09412 0.09783 Eigenvalues --- 0.13127 0.13252 0.14321 0.15679 0.15896 Eigenvalues --- 0.16043 0.16245 0.16713 0.21039 0.21587 Eigenvalues --- 0.22371 0.26067 0.28178 0.28360 0.35707 Eigenvalues --- 0.36893 0.37031 0.37106 0.37185 0.37222 Eigenvalues --- 0.37223 0.37276 0.37355 0.37556 0.39415 Eigenvalues --- 0.72392 0.74309 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.70811738D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.86224 0.06754 0.05595 0.01260 0.00167 Iteration 1 RMS(Cart)= 0.00019600 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02342 0.00000 0.00000 0.00001 0.00001 2.02343 R2 2.02890 0.00000 -0.00001 0.00001 0.00001 2.02891 R3 2.48660 -0.00002 -0.00001 0.00000 -0.00002 2.48658 R4 2.03553 0.00000 0.00000 0.00000 0.00001 2.03553 R5 2.85943 -0.00001 -0.00002 0.00000 -0.00002 2.85941 R6 2.05511 0.00000 0.00000 -0.00001 0.00000 2.05510 R7 2.05604 0.00000 0.00000 0.00001 0.00001 2.05604 R8 2.91613 -0.00001 -0.00004 0.00001 -0.00003 2.91611 R9 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R10 2.04854 0.00000 0.00001 -0.00001 0.00000 2.04854 R11 2.85719 0.00000 0.00001 0.00000 0.00000 2.85719 R12 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R13 2.48748 0.00001 0.00000 0.00001 0.00001 2.48749 R14 2.02810 0.00000 0.00000 0.00000 0.00000 2.02810 R15 2.03154 0.00000 0.00000 0.00001 0.00000 2.03155 A1 2.02985 0.00000 0.00004 -0.00003 0.00000 2.02986 A2 2.14080 0.00000 -0.00004 0.00002 -0.00002 2.14079 A3 2.11238 0.00000 0.00000 0.00001 0.00001 2.11240 A4 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A5 2.21910 0.00000 0.00001 -0.00002 -0.00002 2.21909 A6 1.98942 0.00000 -0.00001 0.00002 0.00002 1.98943 A7 1.88291 0.00000 -0.00001 -0.00002 -0.00004 1.88288 A8 1.89623 0.00001 0.00002 0.00006 0.00008 1.89631 A9 2.03063 -0.00001 -0.00002 -0.00004 -0.00006 2.03057 A10 1.85142 0.00000 0.00000 0.00003 0.00003 1.85145 A11 1.89441 0.00000 0.00000 -0.00003 -0.00003 1.89438 A12 1.90013 0.00000 0.00002 0.00001 0.00003 1.90016 A13 1.87403 0.00000 0.00001 -0.00002 -0.00001 1.87401 A14 1.92356 0.00000 -0.00001 -0.00002 -0.00003 1.92353 A15 1.97797 0.00000 0.00002 -0.00003 -0.00001 1.97796 A16 1.86952 0.00000 0.00000 0.00002 0.00002 1.86954 A17 1.88750 0.00000 -0.00001 0.00002 0.00001 1.88751 A18 1.92696 0.00000 -0.00001 0.00003 0.00001 1.92697 A19 2.01226 0.00000 0.00002 -0.00001 0.00001 2.01228 A20 2.18288 0.00000 -0.00001 0.00002 0.00000 2.18288 A21 2.08760 0.00000 -0.00001 -0.00001 -0.00002 2.08758 A22 2.12579 0.00000 -0.00002 0.00001 0.00000 2.12578 A23 2.12768 0.00000 0.00000 0.00002 0.00001 2.12769 A24 2.02972 0.00000 0.00002 -0.00003 -0.00001 2.02971 D1 -3.12149 0.00000 0.00002 -0.00012 -0.00010 -3.12158 D2 0.03595 0.00000 0.00005 0.00013 0.00018 0.03613 D3 0.00101 0.00000 0.00004 -0.00008 -0.00004 0.00097 D4 -3.12474 0.00001 0.00007 0.00016 0.00023 -3.12451 D5 2.11409 -0.00001 0.00005 -0.00008 -0.00003 2.11406 D6 -2.16924 0.00000 0.00005 -0.00003 0.00002 -2.16922 D7 -0.01846 0.00000 0.00008 0.00000 0.00008 -0.01838 D8 -1.01232 0.00000 0.00008 0.00015 0.00023 -1.01209 D9 0.98754 0.00000 0.00008 0.00020 0.00028 0.98782 D10 3.13832 0.00001 0.00011 0.00023 0.00034 3.13866 D11 2.97449 0.00000 -0.00009 -0.00022 -0.00031 2.97418 D12 0.94386 0.00000 -0.00008 -0.00023 -0.00031 0.94355 D13 -1.22546 0.00000 -0.00008 -0.00022 -0.00030 -1.22576 D14 0.84799 0.00000 -0.00005 -0.00014 -0.00019 0.84780 D15 -1.18263 0.00000 -0.00005 -0.00015 -0.00019 -1.18282 D16 2.93123 0.00000 -0.00004 -0.00014 -0.00019 2.93105 D17 -1.15994 0.00000 -0.00006 -0.00016 -0.00022 -1.16016 D18 3.09262 0.00000 -0.00005 -0.00017 -0.00022 3.09239 D19 0.92330 0.00000 -0.00005 -0.00017 -0.00022 0.92308 D20 -0.74752 0.00000 0.00028 -0.00028 0.00000 -0.74752 D21 2.42637 0.00000 0.00032 -0.00023 0.00009 2.42646 D22 1.32798 0.00000 0.00030 -0.00031 -0.00001 1.32797 D23 -1.78131 0.00000 0.00034 -0.00026 0.00008 -1.78123 D24 -2.91499 0.00000 0.00029 -0.00026 0.00003 -2.91496 D25 0.25890 0.00000 0.00032 -0.00020 0.00012 0.25902 D26 3.10939 0.00000 -0.00003 -0.00003 -0.00006 3.10933 D27 -0.03148 0.00000 0.00002 -0.00008 -0.00006 -0.03153 D28 0.00138 0.00000 0.00000 0.00002 0.00003 0.00141 D29 -3.13948 0.00000 0.00005 -0.00002 0.00003 -3.13945 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000697 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-6.195574D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0707 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0737 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3159 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0772 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5131 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0875 -DE/DX = 0.0 ! ! R7 R(6,8) 1.088 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5432 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0877 -DE/DX = 0.0 ! ! R10 R(9,11) 1.084 -DE/DX = 0.0 ! ! R11 R(9,12) 1.512 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3163 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0732 -DE/DX = 0.0 ! ! R15 R(14,16) 1.075 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.302 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.659 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.0306 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.8642 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.1452 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.9851 -DE/DX = 0.0 ! ! A7 A(4,6,7) 107.8828 -DE/DX = 0.0 ! ! A8 A(4,6,8) 108.6461 -DE/DX = 0.0 ! ! A9 A(4,6,9) 116.3468 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.0788 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.5417 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.8697 -DE/DX = 0.0 ! ! A13 A(6,9,10) 107.3738 -DE/DX = 0.0 ! ! A14 A(6,9,11) 110.2118 -DE/DX = 0.0 ! ! A15 A(6,9,12) 113.3292 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.1157 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.1456 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.4067 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.2941 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.0698 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6107 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.7987 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.9071 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2942 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -178.848 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 2.0598 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0579 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.0343 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 121.1284 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -124.2882 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -1.0574 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -58.0014 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 56.582 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 179.8127 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 170.4255 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 54.0792 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -70.2135 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 48.5864 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -67.7598 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 167.9474 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -66.4598 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 177.1939 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 52.9011 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -42.8298 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 139.0207 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 76.0877 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -102.0617 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -167.0166 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 14.834 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 178.1548 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -1.8036 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.0793 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.8791 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425784 -1.194997 -0.737285 2 1 0 1.496658 -2.263362 -0.728661 3 1 0 0.502153 -0.776622 -0.384306 4 6 0 2.412917 -0.421051 -1.134838 5 1 0 2.282018 0.647571 -1.100575 6 6 0 3.757442 -0.859093 -1.673331 7 1 0 3.867715 -0.445290 -2.672980 8 1 0 4.539312 -0.402314 -1.070179 9 6 0 4.004918 -2.380719 -1.742059 10 1 0 4.925594 -2.535163 -2.300349 11 1 0 3.209858 -2.864756 -2.297697 12 6 0 4.165026 -3.023297 -0.382838 13 1 0 4.774240 -2.475656 0.316092 14 6 0 3.653422 -4.183608 -0.029805 15 1 0 3.824674 -4.604903 0.942303 16 1 0 3.041868 -4.762023 -0.698505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070747 0.000000 3 H 1.073650 1.821542 0.000000 4 C 1.315854 2.097288 2.083446 0.000000 5 H 2.064019 3.037867 2.389411 1.077154 0.000000 6 C 2.534885 2.824095 3.502184 1.513143 2.185168 7 H 3.204997 3.564782 4.083480 2.117287 2.486209 8 H 3.230050 3.582998 4.112077 2.127461 2.489691 9 C 3.011219 2.707788 4.084848 2.596822 3.542658 10 H 4.060528 3.781756 5.131326 3.484455 4.307870 11 H 2.899293 2.399709 3.918295 2.821179 3.824974 12 C 3.312365 2.795941 4.296998 3.226000 4.187618 13 H 3.736556 3.446611 4.650591 3.449992 4.239418 14 C 3.794034 2.971091 4.654430 4.113002 5.134938 15 H 4.494792 3.700622 5.239730 4.879774 5.843084 16 H 3.916236 2.938009 4.736274 4.407948 5.477476 6 7 8 9 10 6 C 0.000000 7 H 1.087515 0.000000 8 H 1.088008 1.738350 0.000000 9 C 1.543151 2.152051 2.156637 0.000000 10 H 2.137040 2.371820 2.492303 1.087743 0.000000 11 H 2.170798 2.535237 3.055792 1.084042 1.747108 12 C 2.552505 3.461108 2.735339 1.511960 2.119808 13 H 2.757709 3.725416 2.505131 2.199285 2.621490 14 C 3.710041 4.583374 4.020617 2.511130 3.080773 15 H 4.569153 5.511307 4.714080 3.490742 4.001330 16 H 4.085976 4.818170 4.624667 2.772559 3.327647 11 12 13 14 15 11 H 0.000000 12 C 2.145732 0.000000 13 H 3.070925 1.076827 0.000000 14 C 2.660724 1.316318 2.071951 0.000000 15 H 3.728768 2.091247 2.414024 1.073225 0.000000 16 H 2.487018 2.093872 3.042696 1.075045 1.824753 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 1.442924 1.381060 -0.160558 2 1 0 0.481321 1.608997 -0.572703 3 1 0 2.119148 2.207024 -0.045540 4 6 0 1.786914 0.166142 0.209737 5 1 0 2.764224 0.009159 0.634571 6 6 0 0.957181 -1.093859 0.093362 7 1 0 1.511158 -1.803332 -0.516922 8 1 0 0.871873 -1.546472 1.079072 9 6 0 -0.455911 -0.930511 -0.504805 10 1 0 -0.851731 -1.928389 -0.680161 11 1 0 -0.400112 -0.435669 -1.467698 12 6 0 -1.412175 -0.198580 0.409449 13 1 0 -1.367272 -0.484924 1.446535 14 6 0 -2.286147 0.706170 0.021774 15 1 0 -2.961217 1.173106 0.713194 16 1 0 -2.364108 1.017966 -1.004105 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6994277 2.3984872 1.8685663 ********************************************************************** 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 -- -11.17270 -11.17042 -11.16953 -11.16833 -11.15538 Alpha occ. eigenvalues -- -11.15113 -1.09934 -1.04625 -0.97693 -0.87550 Alpha occ. eigenvalues -- -0.76396 -0.73576 -0.65623 -0.63294 -0.61760 Alpha occ. eigenvalues -- -0.57447 -0.55081 -0.54386 -0.48577 -0.47725 Alpha occ. eigenvalues -- -0.46970 -0.36523 -0.35144 Alpha virt. eigenvalues -- 0.18785 0.19985 0.27425 0.29064 0.30543 Alpha virt. eigenvalues -- 0.32662 0.34766 0.35552 0.36304 0.37387 Alpha virt. eigenvalues -- 0.39140 0.39763 0.42512 0.50951 0.52382 Alpha virt. eigenvalues -- 0.59568 0.61771 0.87419 0.88868 0.92701 Alpha virt. eigenvalues -- 0.96030 0.97485 1.02561 1.02892 1.05967 Alpha virt. eigenvalues -- 1.08891 1.09458 1.11624 1.12303 1.14123 Alpha virt. eigenvalues -- 1.20392 1.23742 1.29959 1.34394 1.34918 Alpha virt. eigenvalues -- 1.37245 1.37801 1.39578 1.41215 1.43923 Alpha virt. eigenvalues -- 1.45567 1.48262 1.57859 1.63413 1.67196 Alpha virt. eigenvalues -- 1.73035 1.77555 2.02162 2.05146 2.26907 Alpha virt. eigenvalues -- 2.57189 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207956 0.394866 0.396974 0.547559 -0.045005 -0.069256 2 H 0.394866 0.450773 -0.021076 -0.048622 0.002184 -0.003629 3 H 0.396974 -0.021076 0.469750 -0.052785 -0.002799 0.002569 4 C 0.547559 -0.048622 -0.052785 5.253985 0.404301 0.263892 5 H -0.045005 0.002184 -0.002799 0.404301 0.466375 -0.042549 6 C -0.069256 -0.003629 0.002569 0.263892 -0.042549 5.439329 7 H 0.000786 0.000054 -0.000055 -0.050222 -0.000552 0.388649 8 H 0.001095 0.000062 -0.000053 -0.049259 -0.000601 0.382863 9 C -0.002006 -0.001656 -0.000003 -0.071112 0.002197 0.254153 10 H -0.000061 0.000124 0.000000 0.003429 -0.000030 -0.046785 11 H 0.001616 0.000411 -0.000025 -0.001167 0.000004 -0.039260 12 C -0.003298 0.001550 0.000031 0.004360 -0.000058 -0.084691 13 H -0.000007 0.000087 0.000000 0.000289 -0.000009 -0.000976 14 C -0.001603 0.002510 0.000015 0.000093 0.000000 0.001826 15 H 0.000009 0.000011 0.000000 0.000000 0.000000 -0.000067 16 H -0.000025 0.000276 0.000000 -0.000004 0.000000 0.000025 7 8 9 10 11 12 1 C 0.000786 0.001095 -0.002006 -0.000061 0.001616 -0.003298 2 H 0.000054 0.000062 -0.001656 0.000124 0.000411 0.001550 3 H -0.000055 -0.000053 -0.000003 0.000000 -0.000025 0.000031 4 C -0.050222 -0.049259 -0.071112 0.003429 -0.001167 0.004360 5 H -0.000552 -0.000601 0.002197 -0.000030 0.000004 -0.000058 6 C 0.388649 0.382863 0.254153 -0.046785 -0.039260 -0.084691 7 H 0.507672 -0.029128 -0.040382 -0.002447 -0.001615 0.003670 8 H -0.029128 0.519220 -0.043157 -0.000900 0.003138 -0.002434 9 C -0.040382 -0.043157 5.445774 0.388915 0.390943 0.264611 10 H -0.002447 -0.000900 0.388915 0.501122 -0.023219 -0.050418 11 H -0.001615 0.003138 0.390943 -0.023219 0.491476 -0.049047 12 C 0.003670 -0.002434 0.264611 -0.050418 -0.049047 5.271395 13 H -0.000016 0.002456 -0.040463 0.000518 0.002112 0.398270 14 C -0.000045 0.000102 -0.079097 -0.000593 0.001949 0.546558 15 H 0.000000 0.000000 0.002574 -0.000071 0.000043 -0.050906 16 H 0.000000 0.000003 -0.001588 0.000127 0.002022 -0.055826 13 14 15 16 1 C -0.000007 -0.001603 0.000009 -0.000025 2 H 0.000087 0.002510 0.000011 0.000276 3 H 0.000000 0.000015 0.000000 0.000000 4 C 0.000289 0.000093 0.000000 -0.000004 5 H -0.000009 0.000000 0.000000 0.000000 6 C -0.000976 0.001826 -0.000067 0.000025 7 H -0.000016 -0.000045 0.000000 0.000000 8 H 0.002456 0.000102 0.000000 0.000003 9 C -0.040463 -0.079097 0.002574 -0.001588 10 H 0.000518 -0.000593 -0.000071 0.000127 11 H 0.002112 0.001949 0.000043 0.002022 12 C 0.398270 0.546558 -0.050906 -0.055826 13 H 0.456238 -0.039812 -0.002192 0.002297 14 C -0.039812 5.197730 0.396763 0.400342 15 H -0.002192 0.396763 0.465348 -0.021717 16 H 0.002297 0.400342 -0.021717 0.472049 Mulliken charges: 1 1 C -0.429602 2 H 0.222076 3 H 0.207457 4 C -0.204737 5 H 0.216545 6 C -0.446093 7 H 0.223631 8 H 0.216591 9 C -0.469705 10 H 0.230289 11 H 0.220620 12 C -0.193768 13 H 0.221209 14 C -0.426737 15 H 0.210203 16 H 0.202020 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000068 4 C 0.011808 6 C -0.005871 9 C -0.018796 12 C 0.027440 14 C -0.014514 Electronic spatial extent (au): = 702.2746 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1280 Y= -0.5197 Z= 0.0293 Tot= 0.5360 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0992 YY= -37.8971 ZZ= -38.9857 XY= -1.4900 XZ= 0.7038 YZ= -0.9612 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4385 YY= 0.7635 ZZ= -0.3250 XY= -1.4900 XZ= 0.7038 YZ= -0.9612 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.2945 YYY= 0.1517 ZZZ= 0.6334 XYY= 1.6966 XXY= 5.1653 XXZ= 4.5766 XZZ= -4.3003 YZZ= -1.6710 YYZ= -1.5558 XYZ= 0.5758 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.4429 YYYY= -260.9365 ZZZZ= -88.6392 XXXY= -16.2480 XXXZ= 5.1201 YYYX= 5.9767 YYYZ= -0.4051 ZZZX= 0.1279 ZZZY= -3.3067 XXYY= -137.9770 XXZZ= -116.5454 YYZZ= -60.3713 XXYZ= 2.5673 YYXZ= -0.1676 ZZXY= -5.1100 N-N= 2.209196898162D+02 E-N=-9.800684234758D+02 KE= 2.312718167345D+02 1\1\GINC-CX1-15-35-1\FOpt\RHF\3-21G\C6H10\SCAN-USER-1\21-Oct-2013\0\\# opt hf/3-21g geom=connectivity\\1,5-hexadiene optimisation gauche\\0, 1\C,1.4257838484,-1.1949971526,-0.7372845069\H,1.4966577397,-2.2633615 875,-0.7286614367\H,0.5021533764,-0.7766222915,-0.3843058148\C,2.41291 67422,-0.4210513508,-1.1348381841\H,2.2820177549,0.6475707124,-1.10057 52338\C,3.7574415269,-0.859092972,-1.6733314132\H,3.8677147512,-0.4452 903351,-2.6729798061\H,4.5393121575,-0.4023144483,-1.0701791489\C,4.00 49182348,-2.3807189302,-1.7420585036\H,4.9255937633,-2.5351632082,-2.3 003485911\H,3.2098582388,-2.8647561144,-2.2976966533\C,4.1650262653,-3 .0232974233,-0.3828376716\H,4.7742403538,-2.4756556305,0.3160920895\C, 3.6534217345,-4.1836082909,-0.0298046821\H,3.8246741561,-4.6049034571, 0.9423032671\H,3.0418677663,-4.7620234598,-0.6985050404\\Version=ES64L -G09RevD.01\State=1-A\HF=-231.6891602\RMSD=3.812e-09\RMSF=5.731e-06\Di pole=0.1500695,0.1024938,-0.106992\Quadrupole=-0.2225625,0.795809,-0.5 732465,1.2637046,-0.212459,-0.3274644\PG=C01 [X(C6H10)]\\@ The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 0 hours 3 minutes 0.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 18:33:47 2013.