Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/81141/Gau-16495.inp" -scrdir="/home/scan-user-1/run/81141/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 16496. 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 22-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5469862.cx1b/rwf -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-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 anti 6-31G(d) ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.07554 -0.14388 0. H -2.71887 0.36051 0.87365 H -2.71887 0.36051 -0.87365 C -2.56222 -1.59582 0. H -2.9189 -2.10022 -0.87365 C -1.02222 -1.59584 0. H -0.66555 -1.09161 -0.87375 H -0.66555 -1.09126 0.87355 C -0.50891 -3.04777 0.00028 H -0.86604 -3.55265 -0.8729 H -0.86504 -3.55174 0.8744 C 1.03109 -3.04767 -0.0006 H 1.38823 -2.54084 0.87145 C 1.54452 -4.49955 0.0031 H 1.18692 -5.00655 -0.86867 H 1.18886 -5.0014 0.87863 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) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 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) 109.4713 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) 109.479 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4679 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4667 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) 109.4712 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) 179.9998 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -60.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 59.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -60.0112 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 59.9888 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 179.9888 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 59.9888 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 179.9888 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -60.0113 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 59.9632 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0396 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 179.9652 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0368 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 179.9604 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 59.9652 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 179.9632 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 59.9604 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0348 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 59.8652 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 179.8652 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 179.872 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -60.128 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -60.128 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 59.872 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 59.9672 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -60.0328 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9672 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 59.9672 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -3.075539 -0.143885 0.000000 2 1 0 -2.718867 0.360513 0.873652 3 1 0 -2.718867 0.360513 -0.873652 4 6 0 -2.562224 -1.595817 0.000000 5 1 0 -2.918899 -2.100216 -0.873650 6 6 0 -1.022224 -1.595835 -0.000003 7 1 0 -0.665553 -1.091608 -0.873755 8 1 0 -0.665549 -1.091265 0.873548 9 6 0 -0.508908 -3.047767 0.000281 10 1 0 -0.866044 -3.552646 -0.872903 11 1 0 -0.865039 -3.551741 0.874399 12 6 0 1.031092 -3.047665 -0.000604 13 1 0 1.388226 -2.540837 0.871451 14 6 0 1.544523 -4.499552 0.003097 15 1 0 1.186917 -5.006546 -0.868669 16 1 0 1.188864 -5.001405 0.878625 --------------------------------------------------------------------- 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 3.024610 2.468846 1.070000 0.000000 6 C 2.514809 2.732978 2.732976 1.540000 2.148263 7 H 2.733068 3.062382 2.514906 2.148263 2.468776 8 H 2.732886 2.514711 3.062104 2.148263 3.024611 9 C 3.875581 4.154885 4.155003 2.514809 2.733069 10 H 4.154935 4.668643 4.329639 2.732795 2.514710 11 H 4.155042 4.329251 4.668843 2.733249 3.062832 12 C 5.029549 5.142197 5.141992 3.875536 4.154792 13 H 5.141012 5.028523 5.322727 4.154340 4.668067 14 C 6.349553 6.523388 6.524217 5.029618 5.142726 15 H 6.524461 6.862664 6.637808 5.142345 5.030358 16 H 6.523237 6.634798 6.862288 5.142049 5.325512 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 2.148361 2.469191 3.024680 1.070000 0.000000 11 H 2.148221 3.024581 2.468551 1.070000 1.747303 12 C 2.514740 2.732610 2.733173 1.540000 2.148263 13 H 2.731800 3.060068 2.513813 2.148263 3.024610 14 C 3.875535 4.155404 4.154338 2.514809 2.734015 15 H 4.155458 4.331098 4.668659 2.732712 2.515649 16 H 4.154371 4.668641 4.327594 2.733243 3.064213 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.469644 1.070000 0.000000 14 C 2.731941 1.540000 2.148263 0.000000 15 H 3.060272 2.148263 3.024610 1.070000 0.000000 16 H 2.513973 2.148263 2.468642 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 3.172992 -0.103019 0.023220 2 1 0 3.228073 -0.908834 0.725023 3 1 0 3.254397 -0.489823 -0.971092 4 6 0 1.825206 0.624872 0.182121 5 1 0 1.770126 1.430689 -0.519680 6 6 0 0.673861 -0.363718 -0.079974 7 1 0 0.755156 -0.750372 -1.074353 8 1 0 0.729057 -1.169636 0.621702 9 6 0 -0.673928 0.364104 0.079205 10 1 0 -0.728990 1.170455 -0.621985 11 1 0 -0.755464 0.750140 1.073804 12 6 0 -1.825180 -0.624362 -0.183767 13 1 0 -1.768806 -1.431861 0.515996 14 6 0 -3.173077 0.102534 -0.021300 15 1 0 -3.229213 0.910387 -0.720673 16 1 0 -3.253579 0.486384 0.974229 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6435320 1.2928355 1.2430866 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 207.9801473721 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.34D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19627039. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.319257384 A.U. after 16 cycles NFock= 16 Conv=0.80D-08 -V/T= 2.0102 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.20916 -10.20912 -10.20135 -10.20114 -10.19793 Alpha occ. eigenvalues -- -10.19789 -0.81434 -0.75726 -0.69622 -0.62545 Alpha occ. eigenvalues -- -0.57657 -0.55940 -0.48379 -0.43757 -0.41677 Alpha occ. eigenvalues -- -0.40675 -0.40457 -0.37155 -0.35334 -0.35276 Alpha occ. eigenvalues -- -0.33340 -0.20606 -0.19702 Alpha virt. eigenvalues -- -0.10920 -0.10277 0.09517 0.11223 0.12368 Alpha virt. eigenvalues -- 0.14606 0.16284 0.17455 0.18823 0.19566 Alpha virt. eigenvalues -- 0.20763 0.20870 0.22788 0.23508 0.24211 Alpha virt. eigenvalues -- 0.28485 0.30003 0.48396 0.50775 0.54806 Alpha virt. eigenvalues -- 0.55806 0.56772 0.57476 0.57850 0.58743 Alpha virt. eigenvalues -- 0.59681 0.61732 0.62841 0.64505 0.66840 Alpha virt. eigenvalues -- 0.68971 0.74898 0.75441 0.79937 0.83809 Alpha virt. eigenvalues -- 0.85831 0.89762 0.92521 0.93600 0.94964 Alpha virt. eigenvalues -- 0.95849 0.95956 0.96470 0.98812 1.00246 Alpha virt. eigenvalues -- 1.01444 1.10938 1.25928 1.27649 1.37414 Alpha virt. eigenvalues -- 1.40405 1.41184 1.52544 1.61209 1.67139 Alpha virt. eigenvalues -- 1.68203 1.78683 1.79950 1.84613 1.88580 Alpha virt. eigenvalues -- 1.91443 1.95029 1.97067 2.00912 2.01883 Alpha virt. eigenvalues -- 2.02640 2.03930 2.09407 2.19636 2.20757 Alpha virt. eigenvalues -- 2.25114 2.29391 2.30246 2.41090 2.41402 Alpha virt. eigenvalues -- 2.45250 2.52099 2.57101 2.60299 2.74741 Alpha virt. eigenvalues -- 2.82528 4.06090 4.10798 4.25332 4.27826 Alpha virt. eigenvalues -- 4.34776 4.52235 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.256536 0.364692 0.363865 0.462023 -0.050748 -0.047744 2 H 0.364692 0.590964 -0.052266 -0.052294 0.006350 -0.005491 3 H 0.363865 -0.052266 0.547143 -0.033834 -0.004205 0.005111 4 C 0.462023 -0.052294 -0.033834 5.195787 0.354058 0.350006 5 H -0.050748 0.006350 -0.004205 0.354058 0.617177 -0.061390 6 C -0.047744 -0.005491 0.005111 0.350006 -0.061390 5.082393 7 H -0.020876 -0.001322 0.002952 -0.032032 -0.005055 0.386744 8 H 0.003867 0.006642 -0.000629 -0.044413 0.006493 0.362792 9 C 0.006533 0.000194 -0.000387 -0.047019 -0.001539 0.322216 10 H 0.000189 0.000011 -0.000018 -0.006210 0.005506 -0.027945 11 H -0.000432 -0.000032 0.000022 0.009168 -0.000959 -0.049691 12 C -0.000283 -0.000006 0.000031 0.004154 -0.000157 -0.046968 13 H -0.000002 -0.000003 0.000000 -0.000155 0.000007 -0.001538 14 C -0.000001 0.000000 0.000000 -0.000282 -0.000002 0.006525 15 H 0.000000 0.000000 0.000000 -0.000006 -0.000003 0.000194 16 H 0.000000 0.000000 0.000000 0.000031 0.000000 -0.000388 7 8 9 10 11 12 1 C -0.020876 0.003867 0.006533 0.000189 -0.000432 -0.000283 2 H -0.001322 0.006642 0.000194 0.000011 -0.000032 -0.000006 3 H 0.002952 -0.000629 -0.000387 -0.000018 0.000022 0.000031 4 C -0.032032 -0.044413 -0.047019 -0.006210 0.009168 0.004154 5 H -0.005055 0.006493 -0.001539 0.005506 -0.000959 -0.000157 6 C 0.386744 0.362792 0.322216 -0.027945 -0.049691 -0.046968 7 H 0.583034 -0.040425 -0.049678 -0.006720 0.006734 0.009175 8 H -0.040425 0.581695 -0.027972 0.005799 -0.006732 -0.006205 9 C -0.049678 -0.027972 5.082527 0.362754 0.386809 0.349850 10 H -0.006720 0.005799 0.362754 0.581697 -0.040429 -0.044405 11 H 0.006734 -0.006732 0.386809 -0.040429 0.583140 -0.032081 12 C 0.009175 -0.006205 0.349850 -0.044405 -0.032081 5.195854 13 H -0.000963 0.005515 -0.061453 0.006492 -0.005030 0.354080 14 C -0.000430 0.000189 -0.047720 0.003883 -0.020933 0.462127 15 H -0.000032 0.000011 -0.005481 0.006629 -0.001328 -0.052283 16 H 0.000022 -0.000018 0.005098 -0.000627 0.002965 -0.033838 13 14 15 16 1 C -0.000002 -0.000001 0.000000 0.000000 2 H -0.000003 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000155 -0.000282 -0.000006 0.000031 5 H 0.000007 -0.000002 -0.000003 0.000000 6 C -0.001538 0.006525 0.000194 -0.000388 7 H -0.000963 -0.000430 -0.000032 0.000022 8 H 0.005515 0.000189 0.000011 -0.000018 9 C -0.061453 -0.047720 -0.005481 0.005098 10 H 0.006492 0.003883 0.006629 -0.000627 11 H -0.005030 -0.020933 -0.001328 0.002965 12 C 0.354080 0.462127 -0.052283 -0.033838 13 H 0.617243 -0.050750 0.006352 -0.004209 14 C -0.050750 5.256472 0.364674 0.363878 15 H 0.006352 0.364674 0.591009 -0.052272 16 H -0.004209 0.363878 -0.052272 0.547187 Mulliken charges: 1 1 C -0.337619 2 H 0.142560 3 H 0.172216 4 C -0.158982 5 H 0.134467 6 C -0.274824 7 H 0.168872 8 H 0.153392 9 C -0.274733 10 H 0.153395 11 H 0.168809 12 C -0.159045 13 H 0.134416 14 C -0.337628 15 H 0.142535 16 H 0.172170 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022844 4 C -0.024514 6 C 0.047439 9 C 0.047470 12 C -0.024629 14 C -0.022923 Electronic spatial extent (au): = 950.5495 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0027 Y= -0.0014 Z= 0.0010 Tot= 0.0032 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.2215 YY= -38.4382 ZZ= -37.8342 XY= -4.5294 XZ= -3.6149 YZ= -0.9646 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.7236 YY= 3.0598 ZZ= 3.6638 XY= -4.5294 XZ= -3.6149 YZ= -0.9646 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0235 YYY= -0.0060 ZZZ= 0.0099 XYY= 0.0021 XXY= -0.0021 XXZ= 0.0042 XZZ= 0.0050 YZZ= 0.0007 YYZ= -0.0057 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1363.0798 YYYY= -119.6525 ZZZZ= -69.3576 XXXY= -49.1442 XXXZ= -23.5536 YYYX= -6.5434 YYYZ= -3.8917 ZZZX= -9.5779 ZZZY= -0.6578 XXYY= -213.3335 XXZZ= -200.0237 YYZZ= -30.3964 XXYZ= -2.7401 YYXZ= -4.2735 ZZXY= -7.7975 N-N= 2.079801473721D+02 E-N=-9.571306326757D+02 KE= 2.319617243679D+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 0.057826947 -0.097177203 0.025123383 2 1 0.005892865 0.011216433 0.014055107 3 1 -0.039065696 0.010667878 -0.029388293 4 6 -0.019290564 0.112971669 -0.036467111 5 1 -0.008366506 -0.013004371 -0.012876311 6 6 -0.024886475 -0.047608318 0.042286936 7 1 0.003027884 0.010001613 -0.014591678 8 1 0.011583226 0.011468783 0.013008025 9 6 0.024860195 0.047471862 -0.042322478 10 1 -0.011602965 -0.011465394 -0.013001583 11 1 -0.003044946 -0.009985806 0.014579545 12 6 0.019345931 -0.112889477 0.036745823 13 1 0.008383950 0.013035432 0.012837548 14 6 -0.057857762 0.097129685 -0.025339349 15 1 -0.005894526 -0.011257109 -0.014021557 16 1 0.039088441 -0.010575677 0.029371992 ------------------------------------------------------------------- Cartesian Forces: Max 0.112971669 RMS 0.039040093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079226601 RMS 0.022485072 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 0.04357 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=-1.28746729D-01 EMin= 2.36824054D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.648 Iteration 1 RMS(Cart)= 0.09647378 RMS(Int)= 0.00991320 Iteration 2 RMS(Cart)= 0.00915266 RMS(Int)= 0.00206410 Iteration 3 RMS(Cart)= 0.00019607 RMS(Int)= 0.00205903 Iteration 4 RMS(Cart)= 0.00000118 RMS(Int)= 0.00205903 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00205903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01874 0.00000 0.02424 0.02424 2.04625 R2 2.02201 0.01600 0.00000 0.02069 0.02069 2.04270 R3 2.91018 -0.07920 0.00000 -0.12399 -0.12399 2.78619 R4 2.02201 0.01942 0.00000 0.02512 0.02512 2.04713 R5 2.91018 0.00298 0.00000 0.00467 0.00467 2.91485 R6 2.02201 0.01764 0.00000 0.02281 0.02281 2.04482 R7 2.02201 0.01989 0.00000 0.02573 0.02573 2.04774 R8 2.91018 0.00306 0.00000 0.00480 0.00480 2.91497 R9 2.02201 0.01990 0.00000 0.02573 0.02573 2.04774 R10 2.02201 0.01763 0.00000 0.02280 0.02280 2.04481 R11 2.91018 0.00302 0.00000 0.00473 0.00473 2.91491 R12 2.02201 0.01943 0.00000 0.02513 0.02513 2.04713 R13 2.91018 -0.07923 0.00000 -0.12404 -0.12404 2.78614 R14 2.02201 0.01874 0.00000 0.02424 0.02424 2.04625 R15 2.02201 0.01600 0.00000 0.02069 0.02069 2.04270 A1 1.91063 0.00530 0.00000 0.03874 0.03247 1.94310 A2 1.91063 0.00772 0.00000 0.03075 0.02674 1.93737 A3 1.91063 0.04072 0.00000 0.10481 0.10099 2.01162 A4 1.91063 -0.01344 0.00000 -0.00825 -0.01342 1.89721 A5 1.91063 0.04846 0.00000 0.09582 0.09297 2.00360 A6 1.91063 0.00783 0.00000 0.04642 0.04389 1.95452 A7 1.91063 -0.00770 0.00000 -0.01832 -0.01830 1.89233 A8 1.91063 0.00026 0.00000 0.00583 0.00575 1.91639 A9 1.91063 0.01299 0.00000 0.02563 0.02559 1.93623 A10 1.91063 0.00009 0.00000 -0.00473 -0.00476 1.90587 A11 1.91063 -0.00135 0.00000 -0.00203 -0.00193 1.90871 A12 1.91063 -0.00430 0.00000 -0.00639 -0.00656 1.90407 A13 1.91077 -0.00431 0.00000 -0.00644 -0.00661 1.90416 A14 1.91058 -0.00134 0.00000 -0.00202 -0.00192 1.90866 A15 1.91055 0.01295 0.00000 0.02556 0.02552 1.93607 A16 1.91063 0.00008 0.00000 -0.00474 -0.00477 1.90586 A17 1.91063 0.00029 0.00000 0.00588 0.00581 1.91644 A18 1.91063 -0.00767 0.00000 -0.01825 -0.01823 1.89240 A19 1.91063 0.00782 0.00000 0.04641 0.04388 1.95452 A20 1.91063 0.04848 0.00000 0.09585 0.09301 2.00364 A21 1.91063 -0.01345 0.00000 -0.00825 -0.01342 1.89721 A22 1.91063 0.00773 0.00000 0.03077 0.02676 1.93739 A23 1.91063 0.04071 0.00000 0.10479 0.10097 2.01160 A24 1.91063 0.00530 0.00000 0.03875 0.03248 1.94311 D1 3.14159 -0.01237 0.00000 -0.01557 -0.01743 3.12416 D2 -1.04720 0.01866 0.00000 0.09490 0.09227 -0.95493 D3 -1.04720 0.02379 0.00000 0.11489 0.11753 -0.92967 D4 1.04720 0.05481 0.00000 0.22536 0.22722 1.27442 D5 -1.04739 -0.00737 0.00000 -0.03520 -0.03667 -1.08407 D6 1.04700 -0.01181 0.00000 -0.04864 -0.05012 0.99689 D7 3.14140 -0.00895 0.00000 -0.03719 -0.03849 3.10291 D8 1.04700 0.01064 0.00000 0.04179 0.04315 1.09015 D9 3.14140 0.00620 0.00000 0.02835 0.02970 -3.11209 D10 -1.04739 0.00905 0.00000 0.03980 0.04133 -1.00606 D11 1.04655 -0.00565 0.00000 -0.01892 -0.01890 1.02766 D12 -1.04789 -0.00229 0.00000 -0.00794 -0.00792 -1.05581 D13 3.14099 0.00000 0.00000 0.00000 0.00000 3.14098 D14 -1.04784 -0.00335 0.00000 -0.01094 -0.01094 -1.05878 D15 3.14090 0.00001 0.00000 0.00004 0.00004 3.14094 D16 1.04659 0.00230 0.00000 0.00798 0.00795 1.05454 D17 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D18 1.04651 0.00336 0.00000 0.01099 0.01098 1.05749 D19 -1.04780 0.00564 0.00000 0.01892 0.01890 -1.02891 D20 1.04485 -0.00903 0.00000 -0.03973 -0.04127 1.00358 D21 3.13924 0.00897 0.00000 0.03728 0.03857 -3.10537 D22 3.13936 -0.00620 0.00000 -0.02836 -0.02971 3.10965 D23 -1.04943 0.01180 0.00000 0.04865 0.05013 -0.99930 D24 -1.04943 -0.01062 0.00000 -0.04174 -0.04309 -1.09252 D25 1.04496 0.00738 0.00000 0.03527 0.03675 1.08171 D26 1.04663 -0.01865 0.00000 -0.09485 -0.09221 0.95441 D27 -1.04777 -0.05481 0.00000 -0.22531 -0.22717 -1.27494 D28 3.14102 0.01238 0.00000 0.01564 0.01750 -3.12467 D29 1.04663 -0.02377 0.00000 -0.11483 -0.11746 0.92916 Item Value Threshold Converged? Maximum Force 0.079227 0.000450 NO RMS Force 0.022485 0.000300 NO Maximum Displacement 0.473529 0.001800 NO RMS Displacement 0.100536 0.001200 NO Predicted change in Energy=-7.295503D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.091314 -0.139039 0.002190 2 1 0 -2.719417 0.399047 0.865133 3 1 0 -2.969302 0.438053 -0.903642 4 6 0 -2.542663 -1.506742 -0.044529 5 1 0 -2.951273 -2.015573 -0.909201 6 6 0 -1.002952 -1.587990 -0.000849 7 1 0 -0.609056 -1.084849 -0.874104 8 1 0 -0.634499 -1.094931 0.890979 9 6 0 -0.528246 -3.055665 0.001306 10 1 0 -0.897199 -3.548982 -0.890176 11 1 0 -0.921625 -3.558582 0.874914 12 6 0 1.011534 -3.136673 0.044108 13 1 0 1.420711 -2.625498 0.907130 14 6 0 1.560305 -4.504408 0.000629 15 1 0 1.187462 -5.045015 -0.860328 16 1 0 1.439445 -5.078912 0.908258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082827 0.000000 3 H 1.080951 1.786765 0.000000 4 C 1.474386 2.119141 2.168485 0.000000 5 H 2.090844 3.005397 2.453699 1.083295 0.000000 6 C 2.541796 2.764867 2.964189 1.542472 2.191776 7 H 2.797151 3.111353 2.809068 2.145932 2.520606 8 H 2.782017 2.565058 3.319941 2.164683 3.075007 9 C 3.882787 4.181204 4.357035 2.541484 2.789601 10 H 4.151888 4.689192 4.493355 2.755615 2.563381 11 H 4.142762 4.346836 4.830046 2.771857 3.111818 12 C 5.081431 5.205324 5.433595 3.911119 4.227233 13 H 5.230656 5.127406 5.651234 4.226772 4.773395 14 C 6.379187 6.565612 6.764834 5.081574 5.232249 15 H 6.566618 6.919446 6.880741 5.205644 5.129233 16 H 6.763955 6.877938 7.290880 5.433727 5.653813 6 7 8 9 10 6 C 0.000000 7 H 1.082072 0.000000 8 H 1.083615 1.765295 0.000000 9 C 1.542538 2.158007 2.155757 0.000000 10 H 2.155824 2.480975 3.043663 1.083617 0.000000 11 H 2.157964 3.045673 2.480379 1.082065 1.765285 12 C 2.541377 2.771175 2.755962 1.542503 2.164751 13 H 2.788367 3.109075 2.562574 2.191801 3.075034 14 C 3.882755 4.143027 4.151437 2.541830 2.783110 15 H 4.181823 4.348630 4.689326 2.764702 2.566090 16 H 4.356411 4.829670 4.491508 2.964438 3.321890 11 12 13 14 15 11 H 0.000000 12 C 2.146008 0.000000 13 H 2.521551 1.083297 0.000000 14 C 2.796237 1.474361 2.090822 0.000000 15 H 3.109469 2.119133 3.005391 1.082827 0.000000 16 H 2.808410 2.168445 2.453486 1.080950 1.786769 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 3.187866 -0.092764 0.046585 2 1 0 3.250489 -0.988135 0.652310 3 1 0 3.502833 -0.282822 -0.969844 4 6 0 1.867743 0.548709 0.186601 5 1 0 1.852011 1.446872 -0.418860 6 6 0 0.666427 -0.371092 -0.113440 7 1 0 0.728919 -0.689426 -1.145738 8 1 0 0.700906 -1.241810 0.530674 9 6 0 -0.666488 0.371565 0.112885 10 1 0 -0.700773 1.242665 -0.530726 11 1 0 -0.729223 0.689302 1.145344 12 6 0 -1.867676 -0.548163 -0.188057 13 1 0 -1.850762 -1.447805 0.415177 14 6 0 -3.187981 0.092202 -0.044999 15 1 0 -3.251628 0.989304 -0.648051 16 1 0 -3.502120 0.279118 0.972268 --------------------------------------------------------------------- Rotational constants (GHZ): 17.7230043 1.2612096 1.2186809 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 207.3711091029 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.52D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999227 -0.039229 0.001739 0.001790 Ang= -4.51 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19627039. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.396446935 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0109 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 0.063988797 -0.070777709 0.023399208 2 1 0.004965291 0.009373978 0.003919386 3 1 -0.042269240 0.000413277 -0.013089964 4 6 -0.020587218 0.095103971 -0.042944710 5 1 0.000852567 -0.010769622 -0.006871468 6 6 -0.023618043 -0.038758876 0.038323403 7 1 0.000134763 0.006150141 -0.007145662 8 1 0.006703377 0.007365198 0.005312787 9 6 0.023597900 0.038652160 -0.038366219 10 1 -0.006714837 -0.007361266 -0.005310167 11 1 -0.000144735 -0.006144048 0.007139531 12 6 0.020634178 -0.094995309 0.043166994 13 1 -0.000841723 0.010784234 0.006841321 14 6 -0.064019926 0.070716058 -0.023520561 15 1 -0.004955191 -0.009381399 -0.003893607 16 1 0.042274043 -0.000370787 0.013039729 ------------------------------------------------------------------- Cartesian Forces: Max 0.095103971 RMS 0.033514031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066071597 RMS 0.018387741 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.72D-02 DEPred=-7.30D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.03D-01 DXNew= 5.0454D-01 1.5097D+00 Trust test= 1.06D+00 RLast= 5.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.586 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.14474161 RMS(Int)= 0.04617206 Iteration 2 RMS(Cart)= 0.04788289 RMS(Int)= 0.01232943 Iteration 3 RMS(Cart)= 0.00444484 RMS(Int)= 0.01172868 Iteration 4 RMS(Cart)= 0.00006463 RMS(Int)= 0.01172855 Iteration 5 RMS(Cart)= 0.00000260 RMS(Int)= 0.01172855 Iteration 6 RMS(Cart)= 0.00000009 RMS(Int)= 0.01172855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04625 0.00948 0.04848 0.00000 0.04848 2.09473 R2 2.04270 0.00642 0.04139 0.00000 0.04139 2.08409 R3 2.78619 -0.06606 -0.24798 0.00000 -0.24798 2.53820 R4 2.04713 0.01023 0.05025 0.00000 0.05025 2.09738 R5 2.91485 -0.00470 0.00934 0.00000 0.00934 2.92419 R6 2.04482 0.00867 0.04563 0.00000 0.04563 2.09045 R7 2.04774 0.01000 0.05146 0.00000 0.05146 2.09919 R8 2.91497 0.00121 0.00959 0.00000 0.00959 2.92457 R9 2.04774 0.01001 0.05147 0.00000 0.05147 2.09921 R10 2.04481 0.00867 0.04560 0.00000 0.04560 2.09041 R11 2.91491 -0.00469 0.00946 0.00000 0.00946 2.92437 R12 2.04713 0.01023 0.05026 0.00000 0.05026 2.09739 R13 2.78614 -0.06607 -0.24808 0.00000 -0.24808 2.53806 R14 2.04625 0.00948 0.04848 0.00000 0.04848 2.09473 R15 2.04270 0.00642 0.04139 0.00000 0.04139 2.08408 A1 1.94310 0.00054 0.06494 0.00000 0.03069 1.97380 A2 1.93737 0.00817 0.05347 0.00000 0.02422 1.96159 A3 2.01162 0.02960 0.20198 0.00000 0.17430 2.18592 A4 1.89721 -0.00807 -0.02684 0.00000 -0.05304 1.84417 A5 2.00360 0.03758 0.18594 0.00000 0.16804 2.17164 A6 1.95452 0.00061 0.08778 0.00000 0.07271 2.02724 A7 1.89233 -0.00704 -0.03660 0.00000 -0.03647 1.85586 A8 1.91639 -0.00070 0.01151 0.00000 0.01102 1.92741 A9 1.93623 0.01095 0.05118 0.00000 0.05093 1.98715 A10 1.90587 -0.00024 -0.00952 0.00000 -0.00970 1.89617 A11 1.90871 -0.00042 -0.00386 0.00000 -0.00327 1.90544 A12 1.90407 -0.00269 -0.01312 0.00000 -0.01414 1.88993 A13 1.90416 -0.00270 -0.01322 0.00000 -0.01423 1.88993 A14 1.90866 -0.00041 -0.00384 0.00000 -0.00326 1.90539 A15 1.93607 0.01093 0.05104 0.00000 0.05078 1.98685 A16 1.90586 -0.00024 -0.00954 0.00000 -0.00972 1.89615 A17 1.91644 -0.00068 0.01161 0.00000 0.01113 1.92757 A18 1.89240 -0.00702 -0.03646 0.00000 -0.03633 1.85608 A19 1.95452 0.00061 0.08776 0.00000 0.07269 2.02721 A20 2.00364 0.03758 0.18601 0.00000 0.16810 2.17174 A21 1.89721 -0.00807 -0.02684 0.00000 -0.05305 1.84416 A22 1.93739 0.00818 0.05351 0.00000 0.02426 1.96165 A23 2.01160 0.02959 0.20193 0.00000 0.17425 2.18585 A24 1.94311 0.00054 0.06495 0.00000 0.03071 1.97382 D1 3.12416 -0.00657 -0.03486 0.00000 -0.03861 3.08555 D2 -0.95493 0.01615 0.18453 0.00000 0.17182 -0.78312 D3 -0.92967 0.02666 0.23505 0.00000 0.24776 -0.68191 D4 1.27442 0.04938 0.45444 0.00000 0.45820 1.73261 D5 -1.08407 -0.00825 -0.07334 0.00000 -0.08068 -1.16474 D6 0.99689 -0.01315 -0.10023 0.00000 -0.10760 0.88929 D7 3.10291 -0.00991 -0.07698 0.00000 -0.08325 3.01966 D8 1.09015 0.01163 0.08630 0.00000 0.09295 1.18309 D9 -3.11209 0.00672 0.05941 0.00000 0.06602 -3.04606 D10 -1.00606 0.00997 0.08266 0.00000 0.09037 -0.91569 D11 1.02766 -0.00432 -0.03779 0.00000 -0.03761 0.99005 D12 -1.05581 -0.00217 -0.01583 0.00000 -0.01569 -1.07149 D13 3.14098 0.00000 -0.00001 0.00000 -0.00001 3.14097 D14 -1.05878 -0.00214 -0.02188 0.00000 -0.02184 -1.08062 D15 3.14094 0.00001 0.00008 0.00000 0.00008 3.14103 D16 1.05454 0.00218 0.01591 0.00000 0.01576 1.07031 D17 3.14095 0.00000 0.00001 0.00000 0.00001 3.14097 D18 1.05749 0.00215 0.02197 0.00000 0.02194 1.07943 D19 -1.02891 0.00432 0.03779 0.00000 0.03761 -0.99129 D20 1.00358 -0.00996 -0.08253 0.00000 -0.09024 0.91334 D21 -3.10537 0.00992 0.07715 0.00000 0.08342 -3.02195 D22 3.10965 -0.00673 -0.05942 0.00000 -0.06604 3.04361 D23 -0.99930 0.01315 0.10026 0.00000 0.10763 -0.89167 D24 -1.09252 -0.01162 -0.08619 0.00000 -0.09284 -1.18537 D25 1.08171 0.00826 0.07349 0.00000 0.08082 1.16253 D26 0.95441 -0.01614 -0.18443 0.00000 -0.17171 0.78270 D27 -1.27494 -0.04937 -0.45435 0.00000 -0.45811 -1.73305 D28 -3.12467 0.00658 0.03499 0.00000 0.03875 -3.08592 D29 0.92916 -0.02665 -0.23493 0.00000 -0.24764 0.68152 Item Value Threshold Converged? Maximum Force 0.066072 0.000450 NO RMS Force 0.018388 0.000300 NO Maximum Displacement 0.817341 0.001800 NO RMS Displacement 0.173674 0.001200 NO Predicted change in Energy=-1.145442D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.083892 -0.137266 -0.030259 2 1 0 -2.698413 0.452015 0.825827 3 1 0 -3.401687 0.490627 -0.879401 4 6 0 -2.490679 -1.337905 -0.133405 5 1 0 -2.995840 -1.850110 -0.978569 6 6 0 -0.966891 -1.574715 -0.005012 7 1 0 -0.500482 -1.079169 -0.877143 8 1 0 -0.577761 -1.102224 0.921975 9 6 0 -0.564429 -3.069042 0.005847 10 1 0 -0.954127 -3.541681 -0.920835 11 1 0 -1.030373 -3.564410 0.878300 12 6 0 0.959599 -3.305395 0.133382 13 1 0 1.465492 -2.791008 0.976791 14 6 0 1.552924 -4.506097 0.032634 15 1 0 1.166505 -5.097771 -0.821376 16 1 0 1.871963 -5.131608 0.883063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108481 0.000000 3 H 1.102852 1.844963 0.000000 4 C 1.343158 2.041346 2.174850 0.000000 5 H 1.959817 2.940084 2.377729 1.109886 0.000000 6 C 2.559021 2.792150 3.310350 1.547415 2.267221 7 H 2.877220 3.174198 3.298674 2.140321 2.613704 8 H 2.849313 2.630983 3.709000 2.197414 3.165203 9 C 3.865787 4.198107 4.637341 2.593582 2.892513 10 H 4.113280 4.694995 4.717178 2.799584 2.652044 11 H 4.097284 4.349342 5.015572 2.848397 3.201538 12 C 5.139420 5.289486 5.869951 3.980780 4.358875 13 H 5.362218 5.279971 6.156622 4.358363 4.961069 14 C 6.371083 6.579202 7.095577 5.139624 5.363586 15 H 6.580148 6.960675 7.218167 5.290075 5.281773 16 H 7.094935 7.215848 7.907413 5.870096 6.158686 6 7 8 9 10 6 C 0.000000 7 H 1.106217 0.000000 8 H 1.110845 1.800924 0.000000 9 C 1.547613 2.177925 2.169756 0.000000 10 H 2.169758 2.504331 3.080349 1.110852 0.000000 11 H 2.177878 3.088493 2.503822 1.106195 1.800894 12 C 2.593409 2.847645 2.799878 1.547510 2.197624 13 H 2.891330 3.198831 2.651392 2.267292 3.165288 14 C 3.865732 4.097317 4.113040 2.559107 2.850352 15 H 4.198780 4.350991 4.695331 2.792162 2.632183 16 H 4.636729 5.014886 4.715781 3.310542 3.710619 11 12 13 14 15 11 H 0.000000 12 C 2.140556 0.000000 13 H 2.614802 1.109892 0.000000 14 C 2.876691 1.343082 1.959746 0.000000 15 H 3.172754 2.041319 2.940059 1.108481 0.000000 16 H 3.298437 2.174737 2.377480 1.102850 1.844973 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 3.183546 -0.087274 0.069525 2 1 0 3.261465 -1.102159 0.508464 3 1 0 3.876860 0.074036 -0.772840 4 6 0 1.940548 0.414058 0.157242 5 1 0 2.002368 1.442408 -0.255700 6 6 0 0.652672 -0.377442 -0.173508 7 1 0 0.679841 -0.575163 -1.261572 8 1 0 0.646126 -1.349560 0.364005 9 6 0 -0.652733 0.378001 0.173378 10 1 0 -0.645882 1.350407 -0.363625 11 1 0 -0.680138 0.575181 1.261512 12 6 0 -1.940442 -0.413547 -0.158358 13 1 0 -2.001255 -1.442962 0.252088 14 6 0 -3.183666 0.086649 -0.068538 15 1 0 -3.262593 1.102714 -0.504558 16 1 0 -3.876342 -0.077571 0.773786 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9096075 1.2264888 1.1908655 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 207.6543624682 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.77D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997884 -0.064852 0.002147 0.004235 Ang= -7.46 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19627039. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.496185842 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0109 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 0.039930015 0.028735152 0.033873885 2 1 -0.001258063 0.007616151 -0.011042646 3 1 -0.029464018 -0.018472112 0.011052291 4 6 -0.005437869 0.006016493 -0.061105432 5 1 0.018099979 -0.011380454 0.001897536 6 6 -0.014702587 -0.016509170 0.029088589 7 1 -0.004346279 -0.001123111 0.005930589 8 1 -0.001747119 0.000820993 -0.008576013 9 6 0.014696185 0.016457940 -0.029133441 10 1 0.001757231 -0.000819308 0.008573989 11 1 0.004345272 0.001115304 -0.005927496 12 6 0.005437351 -0.005805229 0.061115825 13 1 -0.018102251 0.011375102 -0.001913248 14 6 -0.039931622 -0.028889446 -0.033748719 15 1 0.001286121 -0.007581915 0.011053759 16 1 0.029437652 0.018443609 -0.011139469 ------------------------------------------------------------------- Cartesian Forces: Max 0.061115825 RMS 0.021221042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035034981 RMS 0.011089521 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 --- 0.00237 0.00237 0.00237 0.00237 0.00254 Eigenvalues --- 0.01205 0.01281 0.01631 0.01965 0.03869 Eigenvalues --- 0.03876 0.05311 0.05312 0.09353 0.09362 Eigenvalues --- 0.12846 0.12867 0.13836 0.14134 0.15436 Eigenvalues --- 0.16000 0.16000 0.16443 0.20613 0.22044 Eigenvalues --- 0.22110 0.22762 0.28000 0.28519 0.28519 Eigenvalues --- 0.28519 0.32014 0.35999 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37419 RFO step: Lambda=-7.06562058D-02 EMin= 2.36728961D-03 Quartic linear search produced a step of 0.39463. Iteration 1 RMS(Cart)= 0.09020315 RMS(Int)= 0.05754023 Iteration 2 RMS(Cart)= 0.05276706 RMS(Int)= 0.01032032 Iteration 3 RMS(Cart)= 0.00697368 RMS(Int)= 0.00756124 Iteration 4 RMS(Cart)= 0.00014396 RMS(Int)= 0.00756005 Iteration 5 RMS(Cart)= 0.00000197 RMS(Int)= 0.00756005 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.00756005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09473 -0.00492 0.01913 -0.03190 -0.01277 2.08196 R2 2.08409 -0.01054 0.01633 -0.04252 -0.02618 2.05790 R3 2.53820 0.01452 -0.09786 0.14110 0.04323 2.58143 R4 2.09738 -0.00443 0.01983 -0.03143 -0.01160 2.08578 R5 2.92419 -0.01752 0.00369 -0.05674 -0.05306 2.87113 R6 2.09045 -0.00701 0.01801 -0.03571 -0.01770 2.07274 R7 2.09919 -0.00742 0.02031 -0.03909 -0.01879 2.08040 R8 2.92457 -0.00444 0.00379 -0.01715 -0.01337 2.91120 R9 2.09921 -0.00742 0.02031 -0.03910 -0.01879 2.08042 R10 2.09041 -0.00700 0.01799 -0.03568 -0.01769 2.07272 R11 2.92437 -0.01755 0.00373 -0.05688 -0.05314 2.87123 R12 2.09739 -0.00443 0.01983 -0.03144 -0.01160 2.08579 R13 2.53806 0.01459 -0.09790 0.14134 0.04344 2.58150 R14 2.09473 -0.00492 0.01913 -0.03190 -0.01277 2.08196 R15 2.08408 -0.01053 0.01633 -0.04251 -0.02618 2.05790 A1 1.97380 -0.00503 0.01211 0.01013 -0.00076 1.97304 A2 1.96159 0.01471 0.00956 0.09649 0.08399 2.04558 A3 2.18592 0.00468 0.06879 -0.01097 0.03599 2.22192 A4 1.84417 0.01314 -0.02093 0.13246 0.10077 1.94495 A5 2.17164 0.01024 0.06631 -0.00707 0.04887 2.22050 A6 2.02724 -0.01252 0.02870 -0.05235 -0.03618 1.99105 A7 1.85586 -0.00255 -0.01439 -0.00286 -0.01725 1.83861 A8 1.92741 -0.00083 0.00435 -0.00586 -0.00183 1.92558 A9 1.98715 0.00158 0.02010 -0.01192 0.00806 1.99522 A10 1.89617 -0.00158 -0.00383 -0.01024 -0.01424 1.88193 A11 1.90544 0.00143 -0.00129 0.00944 0.00835 1.91378 A12 1.88993 0.00176 -0.00558 0.02080 0.01489 1.90482 A13 1.88993 0.00175 -0.00562 0.02082 0.01487 1.90480 A14 1.90539 0.00143 -0.00129 0.00948 0.00839 1.91378 A15 1.98685 0.00159 0.02004 -0.01182 0.00810 1.99495 A16 1.89615 -0.00158 -0.00383 -0.01023 -0.01423 1.88191 A17 1.92757 -0.00083 0.00439 -0.00591 -0.00183 1.92574 A18 1.85608 -0.00256 -0.01434 -0.00297 -0.01730 1.83878 A19 2.02721 -0.01253 0.02869 -0.05237 -0.03621 1.99099 A20 2.17174 0.01024 0.06634 -0.00711 0.04884 2.22058 A21 1.84416 0.01315 -0.02094 0.13250 0.10080 1.94496 A22 1.96165 0.01472 0.00957 0.09651 0.08401 2.04566 A23 2.18585 0.00468 0.06877 -0.01094 0.03600 2.22185 A24 1.97382 -0.00503 0.01212 0.01013 -0.00076 1.97306 D1 3.08555 0.00288 -0.01524 0.07900 0.05787 -3.13977 D2 -0.78312 0.01149 0.06781 0.15990 0.22782 -0.55530 D3 -0.68191 0.02642 0.09778 0.25301 0.35067 -0.33124 D4 1.73261 0.03503 0.18082 0.33390 0.52062 2.25323 D5 -1.16474 -0.00904 -0.03184 -0.08076 -0.11253 -1.27727 D6 0.88929 -0.01282 -0.04246 -0.09768 -0.13994 0.74934 D7 3.01966 -0.01002 -0.03285 -0.08345 -0.11588 2.90378 D8 1.18309 0.01080 0.03668 0.07561 0.11189 1.29499 D9 -3.04606 0.00702 0.02606 0.05869 0.08448 -2.96158 D10 -0.91569 0.00982 0.03566 0.07292 0.10854 -0.80715 D11 0.99005 -0.00132 -0.01484 0.00025 -0.01462 0.97542 D12 -1.07149 -0.00124 -0.00619 -0.00469 -0.01089 -1.08238 D13 3.14097 0.00000 0.00000 0.00004 0.00003 3.14100 D14 -1.08062 -0.00009 -0.00862 0.00492 -0.00373 -1.08435 D15 3.14103 0.00000 0.00003 -0.00002 0.00001 3.14104 D16 1.07031 0.00124 0.00622 0.00471 0.01093 1.08123 D17 3.14097 0.00000 0.00000 0.00003 0.00003 3.14100 D18 1.07943 0.00009 0.00866 -0.00492 0.00377 1.08320 D19 -0.99129 0.00133 0.01484 -0.00019 0.01469 -0.97661 D20 0.91334 -0.00982 -0.03561 -0.07291 -0.10849 0.80485 D21 -3.02195 0.01002 0.03292 0.08345 0.11594 -2.90601 D22 3.04361 -0.00701 -0.02606 -0.05863 -0.08442 2.95919 D23 -0.89167 0.01283 0.04247 0.09773 0.14000 -0.75167 D24 -1.18537 -0.01080 -0.03664 -0.07563 -0.11187 -1.29724 D25 1.16253 0.00904 0.03190 0.08073 0.11255 1.27509 D26 0.78270 -0.01148 -0.06776 -0.15973 -0.22761 0.55509 D27 -1.73305 -0.03503 -0.18078 -0.33383 -0.52051 -2.25356 D28 -3.08592 -0.00287 0.01529 -0.07885 -0.05766 3.13961 D29 0.68152 -0.02642 -0.09773 -0.25295 -0.35056 0.33096 Item Value Threshold Converged? Maximum Force 0.035035 0.000450 NO RMS Force 0.011090 0.000300 NO Maximum Displacement 0.558416 0.001800 NO RMS Displacement 0.139552 0.001200 NO Predicted change in Energy=-7.931673D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.046297 -0.074966 -0.036342 2 1 0 -2.659503 0.580739 0.760051 3 1 0 -3.697188 0.444740 -0.737883 4 6 0 -2.410847 -1.269317 -0.225513 5 1 0 -2.873243 -1.847004 -1.044492 6 6 0 -0.937570 -1.570993 -0.009107 7 1 0 -0.416125 -1.083751 -0.842032 8 1 0 -0.585719 -1.108138 0.925747 9 6 0 -0.593635 -3.072528 0.010094 10 1 0 -0.946042 -3.535485 -0.924508 11 1 0 -1.114627 -3.559655 0.843353 12 6 0 0.879891 -3.373803 0.225717 13 1 0 1.343113 -2.794157 1.042848 14 6 0 1.515180 -4.568620 0.038715 15 1 0 1.127535 -5.226342 -0.755598 16 1 0 2.166987 -5.086480 0.740769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101726 0.000000 3 H 1.088996 1.827318 0.000000 4 C 1.366036 2.110893 2.203448 0.000000 5 H 2.046078 3.032490 2.454585 1.103748 0.000000 6 C 2.585647 2.861225 3.494250 1.519338 2.212473 7 H 2.929948 3.220240 3.621119 2.096056 2.580887 8 H 2.836812 2.679615 3.854910 2.163902 3.108140 9 C 3.873382 4.263403 4.750019 2.570864 2.794758 10 H 4.144286 4.766234 4.842089 2.787431 2.565048 11 H 4.080229 4.420005 5.020468 2.840477 3.096750 12 C 5.134780 5.333969 6.038166 3.932103 4.246242 13 H 5.274995 5.243170 6.250287 4.245715 4.799140 14 C 6.403564 6.668148 7.273627 5.135067 5.276247 15 H 6.668949 7.096551 7.445766 5.334716 5.244961 16 H 7.273067 7.443973 8.195691 6.038294 6.251822 6 7 8 9 10 6 C 0.000000 7 H 1.096848 0.000000 8 H 1.100903 1.776064 0.000000 9 C 1.540541 2.170913 2.167328 0.000000 10 H 2.167316 2.509704 3.073319 1.100909 0.000000 11 H 2.170901 3.075472 2.509276 1.096835 1.776045 12 C 2.570687 2.839734 2.787704 1.519388 2.164068 13 H 2.793610 3.094056 2.564521 2.212479 3.108101 14 C 3.873504 4.080437 4.144338 2.585771 2.837742 15 H 4.264209 4.421699 4.766735 2.861403 2.680905 16 H 4.749656 5.019917 4.841364 3.494413 3.856122 11 12 13 14 15 11 H 0.000000 12 C 2.096215 0.000000 13 H 2.581913 1.103751 0.000000 14 C 2.929392 1.366070 2.046121 0.000000 15 H 3.218972 2.110973 3.032558 1.101725 0.000000 16 H 3.620871 2.203441 2.454539 1.088996 1.827330 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 3.199150 -0.102575 0.076545 2 1 0 3.333794 -1.154282 0.375848 3 1 0 4.061907 0.305148 -0.448170 4 6 0 1.925184 0.390396 0.083179 5 1 0 1.900070 1.447584 -0.233024 6 6 0 0.642848 -0.372718 -0.202578 7 1 0 0.643274 -0.545737 -1.285693 8 1 0 0.662860 -1.354286 0.295530 9 6 0 -0.642854 0.373069 0.202437 10 1 0 -0.662548 1.354887 -0.295203 11 1 0 -0.643544 0.545582 1.285620 12 6 0 -1.925055 -0.390035 -0.084222 13 1 0 -1.899096 -1.447974 0.229400 14 6 0 -3.199332 0.102194 -0.075516 15 1 0 -3.334856 1.154583 -0.372011 16 1 0 -4.061501 -0.307491 0.448636 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8860362 1.2187681 1.1809657 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 207.6347839914 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999729 -0.023211 -0.000016 -0.001757 Ang= -2.67 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19627039. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.562236038 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0112 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 0.038535482 -0.006584509 0.018899864 2 1 0.000123704 0.000587259 -0.007047054 3 1 -0.015505384 -0.016295127 0.006017113 4 6 -0.020420480 0.030156978 -0.040550783 5 1 0.006833265 -0.003444395 0.003718114 6 6 -0.011765046 -0.007846737 0.021115158 7 1 0.001755027 -0.000062888 0.000655889 8 1 0.001482139 0.001779593 -0.002563090 9 6 0.011748686 0.007807959 -0.021136156 10 1 -0.001474427 -0.001782438 0.002564617 11 1 -0.001756713 0.000060816 -0.000654552 12 6 0.020459837 -0.030094438 0.040592368 13 1 -0.006830808 0.003428303 -0.003722344 14 6 -0.038561122 0.006575611 -0.018860025 15 1 -0.000112585 -0.000562445 0.007044983 16 1 0.015488425 0.016276459 -0.006074101 ------------------------------------------------------------------- Cartesian Forces: Max 0.040592368 RMS 0.016050200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027827243 RMS 0.007758509 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= -6.61D-02 DEPred=-7.93D-02 R= 8.33D-01 TightC=F SS= 1.41D+00 RLast= 1.05D+00 DXNew= 8.4853D-01 3.1638D+00 Trust test= 8.33D-01 RLast= 1.05D+00 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.00237 0.00366 Eigenvalues --- 0.00582 0.00653 0.00729 0.02304 0.03775 Eigenvalues --- 0.03785 0.05206 0.05246 0.09435 0.09506 Eigenvalues --- 0.12528 0.12942 0.13041 0.14779 0.15613 Eigenvalues --- 0.16000 0.16000 0.16510 0.20284 0.22017 Eigenvalues --- 0.22062 0.22440 0.26950 0.28519 0.28519 Eigenvalues --- 0.28521 0.34746 0.36568 0.37199 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.41447 RFO step: Lambda=-4.25326380D-02 EMin= 2.36413553D-03 Quartic linear search produced a step of 1.13400. Iteration 1 RMS(Cart)= 0.10268868 RMS(Int)= 0.10719732 Iteration 2 RMS(Cart)= 0.06888936 RMS(Int)= 0.05155339 Iteration 3 RMS(Cart)= 0.04987375 RMS(Int)= 0.01266743 Iteration 4 RMS(Cart)= 0.00453248 RMS(Int)= 0.01184100 Iteration 5 RMS(Cart)= 0.00000868 RMS(Int)= 0.01184099 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.01184099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08196 -0.00470 -0.01448 -0.00867 -0.02314 2.05882 R2 2.05790 -0.00239 -0.02969 0.01264 -0.01706 2.04085 R3 2.58143 -0.02779 0.04903 -0.17116 -0.12214 2.45930 R4 2.08578 -0.00382 -0.01315 -0.00593 -0.01908 2.06670 R5 2.87113 -0.00570 -0.06017 0.01506 -0.04511 2.82602 R6 2.07274 0.00031 -0.02008 0.01707 -0.00301 2.06974 R7 2.08040 -0.00096 -0.02130 0.01249 -0.00882 2.07159 R8 2.91120 -0.00190 -0.01516 0.00036 -0.01480 2.89640 R9 2.08042 -0.00096 -0.02131 0.01248 -0.00882 2.07159 R10 2.07272 0.00031 -0.02006 0.01706 -0.00299 2.06972 R11 2.87123 -0.00571 -0.06027 0.01509 -0.04518 2.82605 R12 2.08579 -0.00382 -0.01316 -0.00593 -0.01909 2.06669 R13 2.58150 -0.02783 0.04926 -0.17156 -0.12230 2.45920 R14 2.08196 -0.00470 -0.01448 -0.00868 -0.02315 2.05881 R15 2.05790 -0.00239 -0.02969 0.01263 -0.01706 2.04085 A1 1.97304 0.00398 -0.00086 0.07034 0.03995 2.01298 A2 2.04558 0.00763 0.09525 0.02094 0.08665 2.13223 A3 2.22192 -0.00853 0.04082 -0.09523 -0.08395 2.13797 A4 1.94495 0.00732 0.11428 0.02746 0.12201 2.06695 A5 2.22050 -0.00170 0.05541 -0.03976 -0.00626 2.21424 A6 1.99105 -0.00109 -0.04103 0.05488 -0.01047 1.98058 A7 1.83861 0.00130 -0.01956 0.03301 0.01342 1.85203 A8 1.92558 0.00070 -0.00208 0.00832 0.00603 1.93161 A9 1.99522 -0.00154 0.00914 -0.01816 -0.00906 1.98616 A10 1.88193 -0.00153 -0.01615 -0.00805 -0.02432 1.85761 A11 1.91378 -0.00014 0.00947 -0.01108 -0.00153 1.91225 A12 1.90482 0.00114 0.01689 -0.00301 0.01382 1.91865 A13 1.90480 0.00114 0.01687 -0.00298 0.01382 1.91863 A14 1.91378 -0.00014 0.00951 -0.01109 -0.00150 1.91228 A15 1.99495 -0.00152 0.00918 -0.01809 -0.00895 1.98600 A16 1.88191 -0.00153 -0.01614 -0.00806 -0.02432 1.85759 A17 1.92574 0.00070 -0.00208 0.00825 0.00596 1.93170 A18 1.83878 0.00129 -0.01962 0.03301 0.01335 1.85213 A19 1.99099 -0.00108 -0.04106 0.05496 -0.01042 1.98057 A20 2.22058 -0.00170 0.05539 -0.03977 -0.00629 2.21429 A21 1.94496 0.00731 0.11431 0.02737 0.12196 2.06692 A22 2.04566 0.00762 0.09527 0.02088 0.08660 2.13226 A23 2.22185 -0.00853 0.04082 -0.09521 -0.08394 2.13791 A24 1.97306 0.00398 -0.00086 0.07036 0.03996 2.01302 D1 -3.13977 0.00047 0.06562 0.04836 0.10319 -3.03658 D2 -0.55530 0.00972 0.25834 0.15497 0.42409 -0.13121 D3 -0.33124 0.01319 0.39766 0.04868 0.43557 0.10432 D4 2.25323 0.02244 0.59038 0.15529 0.75646 3.00970 D5 -1.27727 -0.00648 -0.12760 -0.07766 -0.19925 -1.47652 D6 0.74934 -0.00722 -0.15870 -0.06498 -0.21750 0.53185 D7 2.90378 -0.00630 -0.13140 -0.07591 -0.20118 2.70260 D8 1.29499 0.00518 0.12689 0.02308 0.14377 1.43876 D9 -2.96158 0.00444 0.09580 0.03576 0.12552 -2.83606 D10 -0.80715 0.00536 0.12309 0.02483 0.14184 -0.66531 D11 0.97542 -0.00070 -0.01658 0.00459 -0.01208 0.96334 D12 -1.08238 0.00056 -0.01234 0.02255 0.01018 -1.07220 D13 3.14100 0.00000 0.00004 0.00000 0.00003 3.14103 D14 -1.08435 -0.00126 -0.00423 -0.01794 -0.02222 -1.10657 D15 3.14104 0.00000 0.00001 0.00003 0.00004 3.14107 D16 1.08123 -0.00056 0.01239 -0.02253 -0.01011 1.07112 D17 3.14100 0.00000 0.00004 0.00002 0.00005 3.14105 D18 1.08320 0.00126 0.00427 0.01798 0.02231 1.10551 D19 -0.97661 0.00070 0.01665 -0.00457 0.01217 -0.96444 D20 0.80485 -0.00535 -0.12302 -0.02476 -0.14170 0.66315 D21 -2.90601 0.00630 0.13147 0.07591 0.20126 -2.70475 D22 2.95919 -0.00443 -0.09573 -0.03566 -0.12536 2.83383 D23 -0.75167 0.00722 0.15876 0.06501 0.21760 -0.53407 D24 -1.29724 -0.00518 -0.12686 -0.02302 -0.14368 -1.44092 D25 1.27509 0.00648 0.12763 0.07765 0.19928 1.47436 D26 0.55509 -0.00971 -0.25811 -0.15493 -0.42381 0.13128 D27 -2.25356 -0.02243 -0.59026 -0.15513 -0.75617 -3.00973 D28 3.13961 -0.00046 -0.06539 -0.04834 -0.10295 3.03666 D29 0.33096 -0.01318 -0.39754 -0.04854 -0.43530 -0.10435 Item Value Threshold Converged? Maximum Force 0.027827 0.000450 NO RMS Force 0.007759 0.000300 NO Maximum Displacement 0.550516 0.001800 NO RMS Displacement 0.198979 0.001200 NO Predicted change in Energy=-5.260082D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.916910 -0.096716 -0.058334 2 1 0 -2.490298 0.634918 0.626998 3 1 0 -3.890051 0.153420 -0.454266 4 6 0 -2.293853 -1.194245 -0.375962 5 1 0 -2.731400 -1.837535 -1.144601 6 6 0 -0.890664 -1.565695 -0.016097 7 1 0 -0.249911 -1.104528 -0.775274 8 1 0 -0.605872 -1.118433 0.943374 9 6 0 -0.640280 -3.077445 0.017352 10 1 0 -0.925596 -3.524768 -0.941937 11 1 0 -1.280632 -3.538567 0.776885 12 6 0 0.763170 -3.448660 0.376500 13 1 0 1.201783 -2.803879 1.143273 14 6 0 1.385489 -4.547043 0.060598 15 1 0 0.957956 -5.279996 -0.622737 16 1 0 2.358978 -4.796586 0.456048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089480 0.000000 3 H 1.079969 1.833107 0.000000 4 C 1.301405 2.095318 2.090497 0.000000 5 H 2.060301 3.051183 2.404773 1.093652 0.000000 6 C 2.503070 2.795551 3.484777 1.495466 2.176173 7 H 2.939824 3.164076 3.864724 2.084514 2.613711 8 H 2.718128 2.593337 3.789041 2.143752 3.065063 9 C 3.751468 4.192359 4.606725 2.536817 2.694493 10 H 4.061727 4.713050 4.749198 2.761122 2.479668 11 H 3.901453 4.347843 4.685677 2.802056 2.947939 12 C 4.996759 5.227181 5.942862 3.872206 4.137812 13 H 5.073088 5.071818 6.101190 4.137448 4.651679 14 C 6.191138 6.495788 7.084543 4.996939 5.073728 15 H 6.496117 6.959778 7.283788 5.227670 5.072892 16 H 7.084374 7.283264 8.023814 5.942890 6.101639 6 7 8 9 10 6 C 0.000000 7 H 1.095257 0.000000 8 H 1.096236 1.755179 0.000000 9 C 1.532709 2.161723 2.167124 0.000000 10 H 2.167110 2.518311 3.073608 1.096239 0.000000 11 H 2.161740 3.065311 2.517949 1.095250 1.755161 12 C 2.536702 2.801406 2.761445 1.495480 2.143829 13 H 2.693617 2.945511 2.479578 2.176174 3.064887 14 C 3.751691 3.901811 4.062041 2.503065 2.718684 15 H 4.193023 4.349339 4.713477 2.795587 2.594318 16 H 4.606706 4.685483 4.749382 3.484745 3.789500 11 12 13 14 15 11 H 0.000000 12 C 2.084591 0.000000 13 H 2.614649 1.093648 0.000000 14 C 2.939097 1.301353 2.060232 0.000000 15 H 3.162719 2.095283 3.051131 1.089473 0.000000 16 H 3.864234 2.090415 2.404633 1.079969 1.833119 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 3.091984 -0.120670 0.085517 2 1 0 3.262762 -1.185953 0.237086 3 1 0 3.980986 0.492341 0.070468 4 6 0 1.898334 0.374859 -0.067148 5 1 0 1.802810 1.435871 -0.314546 6 6 0 0.622219 -0.389766 -0.219778 7 1 0 0.542418 -0.638812 -1.283355 8 1 0 0.675480 -1.343085 0.318814 9 6 0 -0.622181 0.389732 0.219592 10 1 0 -0.675126 1.343293 -0.318608 11 1 0 -0.542655 0.638330 1.283288 12 6 0 -1.898270 -0.374807 0.066169 13 1 0 -1.802331 -1.436362 0.311042 14 6 0 -3.092110 0.120756 -0.084443 15 1 0 -3.263292 1.186322 -0.233495 16 1 0 -3.980909 -0.492567 -0.070147 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5559336 1.2893606 1.2446687 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.0576226486 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.87D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.009539 -0.001080 0.000094 Ang= 1.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19627039. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.602807185 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0090 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 -0.015955574 0.033007682 0.016867048 2 1 0.000004342 -0.000624182 0.001371214 3 1 -0.004641941 0.000282984 -0.002182970 4 6 0.015090943 -0.028933315 -0.024086768 5 1 -0.003514202 -0.002167862 0.003387925 6 6 0.001469705 0.000257352 0.003477987 7 1 0.005853862 -0.001042612 -0.001343484 8 1 0.000591320 0.001161800 0.001006366 9 6 -0.001490633 -0.000254694 -0.003483081 10 1 -0.000586133 -0.001165242 -0.001005117 11 1 -0.005853918 0.001041779 0.001343479 12 6 -0.015081920 0.029047017 0.024067434 13 1 0.003511841 0.002159094 -0.003392292 14 6 0.015965317 -0.033099591 -0.016830322 15 1 -0.000007280 0.000615110 -0.001373114 16 1 0.004644271 -0.000285319 0.002175696 ------------------------------------------------------------------- Cartesian Forces: Max 0.033099591 RMS 0.011885411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041398213 RMS 0.007607470 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= -4.06D-02 DEPred=-5.26D-02 R= 7.71D-01 TightC=F SS= 1.41D+00 RLast= 1.54D+00 DXNew= 1.4270D+00 4.6230D+00 Trust test= 7.71D-01 RLast= 1.54D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. DSYEVD-2 returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 40532824 trying DSYEV. Eigenvalues --- 0.00236 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00254 0.00287 0.00320 0.02308 0.03759 Eigenvalues --- 0.03815 0.05179 0.05231 0.09471 0.09511 Eigenvalues --- 0.12929 0.12957 0.13425 0.15753 0.15891 Eigenvalues --- 0.16000 0.16000 0.16498 0.20350 0.21952 Eigenvalues --- 0.21979 0.22068 0.27463 0.28519 0.28519 Eigenvalues --- 0.28522 0.34739 0.37122 0.37211 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37258 0.49413 RFO step: Lambda=-1.60318829D-02 EMin= 2.35837063D-03 Quartic linear search produced a step of -0.03982. Iteration 1 RMS(Cart)= 0.06853560 RMS(Int)= 0.00478395 Iteration 2 RMS(Cart)= 0.00737349 RMS(Int)= 0.00192547 Iteration 3 RMS(Cart)= 0.00001462 RMS(Int)= 0.00192544 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00192544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05882 0.00044 0.00092 -0.00726 -0.00634 2.05248 R2 2.04085 0.00505 0.00068 0.01082 0.01150 2.05234 R3 2.45930 0.04132 0.00486 0.09410 0.09896 2.55826 R4 2.06670 0.00030 0.00076 -0.00720 -0.00644 2.06026 R5 2.82602 0.00997 0.00180 0.03623 0.03803 2.86405 R6 2.06974 0.00392 0.00012 0.00793 0.00805 2.07779 R7 2.07159 0.00151 0.00035 0.00063 0.00098 2.07257 R8 2.89640 0.00212 0.00059 0.00693 0.00752 2.90392 R9 2.07159 0.00151 0.00035 0.00063 0.00098 2.07257 R10 2.06972 0.00392 0.00012 0.00793 0.00805 2.07777 R11 2.82605 0.00999 0.00180 0.03627 0.03807 2.86412 R12 2.06669 0.00030 0.00076 -0.00720 -0.00644 2.06025 R13 2.45920 0.04140 0.00487 0.09420 0.09907 2.55827 R14 2.05881 0.00045 0.00092 -0.00725 -0.00633 2.05248 R15 2.04085 0.00505 0.00068 0.01082 0.01150 2.05234 A1 2.01298 0.00098 -0.00159 0.02974 0.02802 2.04100 A2 2.13223 -0.00006 -0.00345 0.00421 0.00063 2.13286 A3 2.13797 -0.00092 0.00334 -0.03390 -0.03069 2.10728 A4 2.06695 0.00045 -0.00486 0.02317 0.01207 2.07902 A5 2.21424 -0.00294 0.00025 -0.02784 -0.03384 2.18041 A6 1.98058 0.00325 0.00042 0.04899 0.04317 2.02375 A7 1.85203 0.00393 -0.00053 0.04538 0.04488 1.89691 A8 1.93161 -0.00052 -0.00024 -0.00372 -0.00412 1.92749 A9 1.98616 -0.00089 0.00036 -0.01072 -0.01039 1.97577 A10 1.85761 -0.00039 0.00097 -0.00623 -0.00550 1.85211 A11 1.91225 -0.00237 0.00006 -0.01606 -0.01601 1.89624 A12 1.91865 0.00033 -0.00055 -0.00705 -0.00775 1.91090 A13 1.91863 0.00033 -0.00055 -0.00704 -0.00774 1.91088 A14 1.91228 -0.00238 0.00006 -0.01606 -0.01602 1.89626 A15 1.98600 -0.00087 0.00036 -0.01062 -0.01029 1.97571 A16 1.85759 -0.00039 0.00097 -0.00625 -0.00552 1.85207 A17 1.93170 -0.00053 -0.00024 -0.00379 -0.00419 1.92750 A18 1.85213 0.00393 -0.00053 0.04536 0.04486 1.89698 A19 1.98057 0.00325 0.00042 0.04903 0.04321 2.02378 A20 2.21429 -0.00294 0.00025 -0.02788 -0.03387 2.18042 A21 2.06692 0.00045 -0.00486 0.02316 0.01206 2.07898 A22 2.13226 -0.00006 -0.00345 0.00418 0.00060 2.13286 A23 2.13791 -0.00091 0.00334 -0.03386 -0.03064 2.10727 A24 2.01302 0.00098 -0.00159 0.02972 0.02800 2.04102 D1 -3.03658 -0.00347 -0.00411 -0.17876 -0.18172 3.06488 D2 -0.13121 0.00114 -0.01689 0.06938 0.05135 -0.07986 D3 0.10432 -0.00214 -0.01735 -0.09410 -0.11031 -0.00598 D4 3.00970 0.00248 -0.03013 0.15404 0.12277 3.13247 D5 -1.47652 -0.00370 0.00794 -0.16998 -0.16288 -1.63940 D6 0.53185 -0.00225 0.00866 -0.15412 -0.14622 0.38563 D7 2.70260 -0.00290 0.00801 -0.17458 -0.16734 2.53526 D8 1.43876 0.00044 -0.00573 0.06537 0.06038 1.49914 D9 -2.83606 0.00189 -0.00500 0.08122 0.07704 -2.75902 D10 -0.66531 0.00124 -0.00565 0.06076 0.05592 -0.60939 D11 0.96334 0.00109 0.00048 0.01855 0.01900 0.98234 D12 -1.07220 0.00277 -0.00041 0.03958 0.03907 -1.03313 D13 3.14103 0.00000 0.00000 0.00004 0.00004 3.14107 D14 -1.10657 -0.00167 0.00089 -0.02095 -0.02000 -1.12657 D15 3.14107 0.00000 0.00000 0.00007 0.00007 3.14114 D16 1.07112 -0.00276 0.00040 -0.03946 -0.03896 1.03216 D17 3.14105 0.00000 0.00000 0.00005 0.00005 3.14110 D18 1.10551 0.00167 -0.00089 0.02108 0.02012 1.12563 D19 -0.96444 -0.00109 -0.00048 -0.01846 -0.01891 -0.98335 D20 0.66315 -0.00124 0.00564 -0.06065 -0.05582 0.60734 D21 -2.70475 0.00290 -0.00802 0.17469 0.16745 -2.53730 D22 2.83383 -0.00189 0.00499 -0.08108 -0.07691 2.75692 D23 -0.53407 0.00226 -0.00867 0.15426 0.14636 -0.38772 D24 -1.44092 -0.00044 0.00572 -0.06529 -0.06031 -1.50123 D25 1.47436 0.00370 -0.00794 0.17006 0.16295 1.63732 D26 0.13128 -0.00114 0.01688 -0.06954 -0.05152 0.07976 D27 -3.00973 -0.00248 0.03011 -0.15395 -0.12269 -3.13242 D28 3.03666 0.00347 0.00410 0.17860 0.18155 -3.06497 D29 -0.10435 0.00214 0.01734 0.09419 0.11038 0.00604 Item Value Threshold Converged? Maximum Force 0.041398 0.000450 NO RMS Force 0.007607 0.000300 NO Maximum Displacement 0.196500 0.001800 NO RMS Displacement 0.068981 0.001200 NO Predicted change in Energy=-1.114773D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.926091 -0.069093 -0.055311 2 1 0 -2.512703 0.599530 0.694172 3 1 0 -3.929540 0.148626 -0.409150 4 6 0 -2.266964 -1.172748 -0.479808 5 1 0 -2.758898 -1.847834 -1.180443 6 6 0 -0.864212 -1.561685 -0.057872 7 1 0 -0.152295 -1.170656 -0.798961 8 1 0 -0.604730 -1.084486 0.894927 9 6 0 -0.666577 -3.081106 0.059228 10 1 0 -0.926542 -3.558342 -0.893422 11 1 0 -1.378164 -3.472087 0.800647 12 6 0 0.736433 -3.469996 0.480483 13 1 0 1.229497 -2.793816 1.179261 14 6 0 1.394526 -4.574853 0.057486 15 1 0 0.979964 -5.244785 -0.690175 16 1 0 2.398206 -4.792429 0.410756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086127 0.000000 3 H 1.086054 1.851503 0.000000 4 C 1.353773 2.139997 2.124895 0.000000 5 H 2.111349 3.092634 2.439497 1.090243 0.000000 6 C 2.545424 2.820274 3.527718 1.515591 2.220784 7 H 3.075776 3.306740 4.019955 2.138618 2.720015 8 H 2.706047 2.552758 3.778299 2.158867 3.087118 9 C 3.767061 4.166343 4.614919 2.548260 2.726821 10 H 4.107978 4.724856 4.795219 2.767466 2.523044 11 H 3.835246 4.228071 4.591590 2.777858 2.910214 12 C 5.026659 5.211870 5.971363 3.901269 4.196120 13 H 5.120273 5.074856 6.147900 4.195904 4.729734 14 C 6.243583 6.515063 7.132649 5.026879 5.120550 15 H 6.515221 6.947745 7.298705 5.212321 5.075306 16 H 7.132690 7.298669 8.070108 5.971517 6.148031 6 7 8 9 10 6 C 0.000000 7 H 1.099519 0.000000 8 H 1.096757 1.755385 0.000000 9 C 1.536688 2.156570 2.165343 0.000000 10 H 2.165333 2.511857 3.069482 1.096758 0.000000 11 H 2.156580 3.059099 2.511519 1.099511 1.755356 12 C 2.548242 2.777369 2.767876 1.515628 2.158913 13 H 2.726217 2.908154 2.523300 2.220835 3.086911 14 C 3.767544 3.835976 4.108648 2.545472 2.706451 15 H 4.167255 4.229938 4.725663 2.820321 2.553462 16 H 4.615267 4.591918 4.795924 3.527761 3.778598 11 12 13 14 15 11 H 0.000000 12 C 2.138697 0.000000 13 H 2.720899 1.090240 0.000000 14 C 3.075092 1.353780 2.111328 0.000000 15 H 3.305416 2.140005 3.092621 1.086125 0.000000 16 H 4.019488 2.124896 2.439454 1.086054 1.851509 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 3.116661 -0.144909 0.102519 2 1 0 3.243969 -1.204745 0.303046 3 1 0 4.002698 0.479157 0.173180 4 6 0 1.903297 0.401738 -0.145725 5 1 0 1.823306 1.482011 -0.269175 6 6 0 0.610147 -0.378123 -0.274552 7 1 0 0.437177 -0.600296 -1.337407 8 1 0 0.696331 -1.348502 0.229247 9 6 0 -0.610000 0.377818 0.274270 10 1 0 -0.695881 1.348406 -0.229181 11 1 0 -0.437253 0.599593 1.337237 12 6 0 -1.903250 -0.401834 0.144751 13 1 0 -1.823150 -1.482370 0.265785 14 6 0 -3.116841 0.145287 -0.101374 15 1 0 -3.244376 1.205561 -0.299417 16 1 0 -4.002900 -0.478677 -0.172657 --------------------------------------------------------------------- Rotational constants (GHZ): 18.9496347 1.2722385 1.2307842 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.5104691966 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 -0.011681 -0.001430 0.001002 Ang= -1.35 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19627039. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607758201 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0108 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 0.007116530 -0.023085938 -0.005642076 2 1 0.001865214 0.001608627 -0.001050125 3 1 -0.000155662 0.001231652 -0.000155396 4 6 -0.005201226 0.018146446 0.011662913 5 1 0.000345150 0.001442225 -0.002338515 6 6 -0.003629754 0.001287441 -0.003065181 7 1 0.001214725 -0.000422826 -0.000713667 8 1 -0.000787705 0.001723242 0.000254152 9 6 0.003632048 -0.001284463 0.003059688 10 1 0.000790510 -0.001725287 -0.000255121 11 1 -0.001214368 0.000422698 0.000714272 12 6 0.005185024 -0.018177341 -0.011633068 13 1 -0.000344656 -0.001436310 0.002342841 14 6 -0.007108349 0.023105614 0.005612759 15 1 -0.001862701 -0.001605246 0.001050879 16 1 0.000155219 -0.001230536 0.000155644 ------------------------------------------------------------------- Cartesian Forces: Max 0.023105614 RMS 0.006936024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022960162 RMS 0.004125316 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= -4.95D-03 DEPred=-1.11D-02 R= 4.44D-01 Trust test= 4.44D-01 RLast= 5.88D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. DSYEVD-2 returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 40532822 trying DSYEV. Eigenvalues --- 0.00234 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00243 0.00254 0.00430 0.02488 0.03829 Eigenvalues --- 0.03846 0.05214 0.05281 0.09326 0.09383 Eigenvalues --- 0.12523 0.12863 0.13466 0.15960 0.16000 Eigenvalues --- 0.16000 0.16000 0.16807 0.20479 0.21933 Eigenvalues --- 0.21956 0.22000 0.27602 0.28519 0.28519 Eigenvalues --- 0.28560 0.34619 0.36985 0.37191 0.37227 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37249 0.56682 RFO step: Lambda=-3.13608138D-03 EMin= 2.34195187D-03 Quartic linear search produced a step of -0.27682. Iteration 1 RMS(Cart)= 0.05077981 RMS(Int)= 0.01097424 Iteration 2 RMS(Cart)= 0.01040579 RMS(Int)= 0.00447742 Iteration 3 RMS(Cart)= 0.00016227 RMS(Int)= 0.00447380 Iteration 4 RMS(Cart)= 0.00000104 RMS(Int)= 0.00447380 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00447380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05248 0.00097 0.00175 0.00466 0.00641 2.05890 R2 2.05234 0.00044 -0.00318 0.00757 0.00439 2.05673 R3 2.55826 -0.02295 -0.02739 -0.00114 -0.02854 2.52972 R4 2.06026 0.00045 0.00178 0.00340 0.00518 2.06544 R5 2.86405 -0.00453 -0.01053 0.00368 -0.00684 2.85721 R6 2.07779 0.00112 -0.00223 0.00721 0.00498 2.08277 R7 2.07257 0.00078 -0.00027 0.00463 0.00436 2.07693 R8 2.90392 0.00189 -0.00208 0.00812 0.00604 2.90996 R9 2.07257 0.00078 -0.00027 0.00463 0.00436 2.07693 R10 2.07777 0.00112 -0.00223 0.00721 0.00498 2.08276 R11 2.86412 -0.00453 -0.01054 0.00370 -0.00684 2.85728 R12 2.06025 0.00046 0.00178 0.00340 0.00518 2.06544 R13 2.55827 -0.02296 -0.02743 -0.00106 -0.02849 2.52979 R14 2.05248 0.00098 0.00175 0.00467 0.00642 2.05890 R15 2.05234 0.00044 -0.00318 0.00757 0.00438 2.05673 A1 2.04100 -0.00023 -0.00776 0.00413 -0.01880 2.02220 A2 2.13286 -0.00131 -0.00017 -0.00399 -0.01888 2.11398 A3 2.10728 0.00169 0.00849 0.01810 0.01188 2.11916 A4 2.07902 -0.00107 -0.00334 -0.01046 -0.01206 2.06696 A5 2.18041 0.00097 0.00937 0.00250 0.01361 2.19401 A6 2.02375 0.00009 -0.01195 0.00821 -0.00199 2.02177 A7 1.89691 0.00092 -0.01242 0.02106 0.00862 1.90554 A8 1.92749 -0.00125 0.00114 -0.01441 -0.01322 1.91427 A9 1.97577 -0.00033 0.00288 -0.00066 0.00220 1.97796 A10 1.85211 -0.00006 0.00152 -0.00091 0.00070 1.85281 A11 1.89624 -0.00028 0.00443 -0.00328 0.00112 1.89736 A12 1.91090 0.00103 0.00215 -0.00143 0.00074 1.91163 A13 1.91088 0.00103 0.00214 -0.00142 0.00075 1.91163 A14 1.89626 -0.00028 0.00443 -0.00329 0.00112 1.89738 A15 1.97571 -0.00033 0.00285 -0.00062 0.00221 1.97791 A16 1.85207 -0.00006 0.00153 -0.00092 0.00070 1.85277 A17 1.92750 -0.00125 0.00116 -0.01443 -0.01321 1.91429 A18 1.89698 0.00092 -0.01242 0.02103 0.00860 1.90558 A19 2.02378 0.00009 -0.01196 0.00821 -0.00200 2.02178 A20 2.18042 0.00097 0.00938 0.00248 0.01360 2.19402 A21 2.07898 -0.00106 -0.00334 -0.01044 -0.01204 2.06694 A22 2.13286 -0.00131 -0.00017 -0.00401 -0.01883 2.11403 A23 2.10727 0.00169 0.00848 0.01809 0.01191 2.11919 A24 2.04102 -0.00023 -0.00775 0.00409 -0.01878 2.02224 D1 3.06488 0.00234 0.05030 0.17017 0.21867 -2.99964 D2 -0.07986 0.00190 -0.01421 0.27086 0.25526 0.17540 D3 -0.00598 -0.00041 0.03053 -0.14573 -0.11381 -0.11979 D4 3.13247 -0.00085 -0.03398 -0.04504 -0.07722 3.05525 D5 -1.63940 -0.00045 0.04509 -0.18086 -0.13561 -1.77501 D6 0.38563 -0.00069 0.04048 -0.17780 -0.13722 0.24840 D7 2.53526 -0.00053 0.04632 -0.19104 -0.14460 2.39066 D8 1.49914 -0.00088 -0.01671 -0.08307 -0.09988 1.39926 D9 -2.75902 -0.00112 -0.02133 -0.08000 -0.10149 -2.86051 D10 -0.60939 -0.00096 -0.01548 -0.09324 -0.10886 -0.71825 D11 0.98234 0.00109 -0.00526 0.02044 0.01520 0.99754 D12 -1.03313 0.00076 -0.01081 0.02412 0.01334 -1.01979 D13 3.14107 0.00000 -0.00001 0.00019 0.00018 3.14125 D14 -1.12657 0.00033 0.00554 -0.00351 0.00201 -1.12456 D15 3.14114 0.00000 -0.00002 0.00017 0.00015 3.14129 D16 1.03216 -0.00076 0.01078 -0.02377 -0.01302 1.01915 D17 3.14110 0.00000 -0.00001 0.00017 0.00015 3.14126 D18 1.12563 -0.00033 -0.00557 0.00385 -0.00171 1.12392 D19 -0.98335 -0.00109 0.00523 -0.02009 -0.01487 -0.99822 D20 0.60734 0.00096 0.01545 0.09336 0.10895 0.71629 D21 -2.53730 0.00053 -0.04635 0.19112 0.14464 -2.39266 D22 2.75692 0.00112 0.02129 0.08016 0.10161 2.85853 D23 -0.38772 0.00069 -0.04051 0.17791 0.13730 -0.25042 D24 -1.50123 0.00088 0.01670 0.08320 0.09999 -1.40125 D25 1.63732 0.00045 -0.04511 0.18095 0.13567 1.77299 D26 0.07976 -0.00190 0.01426 -0.27047 -0.25483 -0.17508 D27 -3.13242 0.00084 0.03396 0.04482 0.07698 -3.05544 D28 -3.06497 -0.00234 -0.05026 -0.16983 -0.21829 2.99992 D29 0.00604 0.00040 -0.03056 0.14545 0.11353 0.11956 Item Value Threshold Converged? Maximum Force 0.022960 0.000450 NO RMS Force 0.004125 0.000300 NO Maximum Displacement 0.134588 0.001800 NO RMS Displacement 0.052124 0.001200 NO Predicted change in Energy=-3.193926D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.955922 -0.140314 0.012619 2 1 0 -2.489465 0.594143 0.668397 3 1 0 -3.928627 0.133879 -0.391389 4 6 0 -2.253728 -1.162374 -0.491718 5 1 0 -2.725355 -1.794514 -1.248410 6 6 0 -0.854845 -1.560822 -0.078903 7 1 0 -0.137539 -1.197386 -0.832649 8 1 0 -0.589748 -1.059288 0.862439 9 6 0 -0.675963 -3.081986 0.080182 10 1 0 -0.941392 -3.583548 -0.861054 11 1 0 -1.393043 -3.445388 0.834147 12 6 0 0.723102 -3.480408 0.492551 13 1 0 1.195725 -2.847114 1.247654 14 6 0 1.424337 -4.503825 -0.010460 15 1 0 0.957045 -5.239143 -0.664681 16 1 0 2.397327 -4.777670 0.393095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089521 0.000000 3 H 1.088374 1.845583 0.000000 4 C 1.338671 2.118206 2.120289 0.000000 5 H 2.092781 3.071722 2.429207 1.092984 0.000000 6 C 2.537862 2.806121 3.523889 1.511969 2.218370 7 H 3.126526 3.315762 4.042194 2.143763 2.688161 8 H 2.676843 2.525948 3.760830 2.147836 3.091449 9 C 3.722394 4.141101 4.598260 2.549769 2.760932 10 H 4.083809 4.710505 4.792017 2.778618 2.556015 11 H 3.747134 4.188965 4.554369 2.776842 2.972790 12 C 4.992172 5.191674 5.956761 3.899177 4.214859 13 H 5.107666 5.075275 6.150754 4.214557 4.765834 14 C 6.182834 6.462815 7.092787 4.992501 5.108114 15 H 6.462825 6.905271 7.267314 5.192208 5.076050 16 H 7.092751 7.267249 8.047138 5.956977 6.151067 6 7 8 9 10 6 C 0.000000 7 H 1.102156 0.000000 8 H 1.099062 1.759798 0.000000 9 C 1.539886 2.162147 2.170407 0.000000 10 H 2.170409 2.518086 3.076682 1.099064 0.000000 11 H 2.162153 3.067248 2.517848 1.102147 1.759768 12 C 2.549762 2.776517 2.778887 1.512009 2.147889 13 H 2.760279 2.971002 2.555901 2.218417 3.091319 14 C 3.722986 3.748064 4.084523 2.537933 2.677143 15 H 4.141996 4.190719 4.711248 2.806218 2.526583 16 H 4.598643 4.554824 4.792626 3.523971 3.761099 11 12 13 14 15 11 H 0.000000 12 C 2.143825 0.000000 13 H 2.688985 1.092984 0.000000 14 C 3.125905 1.338706 2.092798 0.000000 15 H 3.314658 2.118269 3.071774 1.089523 0.000000 16 H 4.041832 2.120333 2.429231 1.088374 1.845606 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 3.084099 -0.139069 0.158588 2 1 0 3.223553 -1.218468 0.208654 3 1 0 3.994270 0.457711 0.157688 4 6 0 1.901757 0.390972 -0.177807 5 1 0 1.843991 1.469358 -0.346215 6 6 0 0.600696 -0.367541 -0.311786 7 1 0 0.392371 -0.543331 -1.379703 8 1 0 0.702360 -1.360824 0.147550 9 6 0 -0.600529 0.367267 0.311404 10 1 0 -0.701984 1.360687 -0.147688 11 1 0 -0.392356 0.542786 1.379385 12 6 0 -1.901673 -0.391103 0.176971 13 1 0 -1.843709 -1.469814 0.343211 14 6 0 -3.084366 0.139518 -0.157410 15 1 0 -3.223928 1.218994 -0.205514 16 1 0 -3.994468 -0.457367 -0.157134 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4394983 1.2860979 1.2494038 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.1423437105 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.41D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.008034 -0.000365 0.000949 Ang= -0.93 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19627039. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607309526 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0105 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 0.008820959 0.005179664 -0.012495876 2 1 -0.002558038 -0.003851133 0.005544401 3 1 -0.000889104 -0.002709404 0.002858088 4 6 -0.003600992 -0.000993324 0.005391149 5 1 0.000725746 -0.000199062 0.000612121 6 6 -0.000704027 0.003704733 -0.001332918 7 1 -0.000176840 -0.001228509 0.000132274 8 1 -0.000282094 0.000521160 -0.000954566 9 6 0.000710883 -0.003702832 0.001330876 10 1 0.000285417 -0.000523344 0.000957133 11 1 0.000173989 0.001229614 -0.000129897 12 6 0.003613646 0.000944769 -0.005409303 13 1 -0.000728437 0.000193441 -0.000608450 14 6 -0.008824301 -0.005101522 0.012502447 15 1 0.002552131 0.003837335 -0.005541979 16 1 0.000881061 0.002698414 -0.002855500 ------------------------------------------------------------------- Cartesian Forces: Max 0.012502447 RMS 0.004039683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006347587 RMS 0.002168252 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 5 7 6 DE= 4.49D-04 DEPred=-3.19D-03 R=-1.40D-01 Trust test=-1.40D-01 RLast= 6.71D-01 DXMaxT set to 7.14D-01 ITU= -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.53664. Iteration 1 RMS(Cart)= 0.02812415 RMS(Int)= 0.00151342 Iteration 2 RMS(Cart)= 0.00137919 RMS(Int)= 0.00110389 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00110389 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00110389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05890 -0.00035 -0.00344 0.00000 -0.00344 2.05545 R2 2.05673 -0.00095 -0.00235 0.00000 -0.00235 2.05438 R3 2.52972 -0.00541 0.01531 0.00000 0.01531 2.54504 R4 2.06544 -0.00062 -0.00278 0.00000 -0.00278 2.06266 R5 2.85721 -0.00351 0.00367 0.00000 0.00367 2.86088 R6 2.08277 -0.00061 -0.00267 0.00000 -0.00267 2.08010 R7 2.07693 -0.00065 -0.00234 0.00000 -0.00234 2.07459 R8 2.90996 0.00029 -0.00324 0.00000 -0.00324 2.90672 R9 2.07693 -0.00065 -0.00234 0.00000 -0.00234 2.07459 R10 2.08276 -0.00061 -0.00267 0.00000 -0.00267 2.08008 R11 2.85728 -0.00352 0.00367 0.00000 0.00367 2.86095 R12 2.06544 -0.00062 -0.00278 0.00000 -0.00278 2.06266 R13 2.52979 -0.00546 0.01529 0.00000 0.01529 2.54507 R14 2.05890 -0.00036 -0.00345 0.00000 -0.00345 2.05545 R15 2.05673 -0.00095 -0.00235 0.00000 -0.00235 2.05438 A1 2.02220 0.00019 0.01009 0.00000 0.01382 2.03602 A2 2.11398 0.00180 0.01013 0.00000 0.01385 2.12783 A3 2.11916 0.00011 -0.00638 0.00000 -0.00266 2.11650 A4 2.06696 0.00130 0.00647 0.00000 0.00652 2.07348 A5 2.19401 -0.00126 -0.00730 0.00000 -0.00726 2.18676 A6 2.02177 -0.00003 0.00107 0.00000 0.00111 2.02288 A7 1.90554 0.00085 -0.00463 0.00000 -0.00463 1.90091 A8 1.91427 -0.00004 0.00709 0.00000 0.00709 1.92136 A9 1.97796 -0.00130 -0.00118 0.00000 -0.00117 1.97679 A10 1.85281 -0.00010 -0.00038 0.00000 -0.00038 1.85243 A11 1.89736 -0.00011 -0.00060 0.00000 -0.00059 1.89677 A12 1.91163 0.00077 -0.00040 0.00000 -0.00039 1.91124 A13 1.91163 0.00077 -0.00040 0.00000 -0.00040 1.91124 A14 1.89738 -0.00012 -0.00060 0.00000 -0.00059 1.89679 A15 1.97791 -0.00129 -0.00118 0.00000 -0.00118 1.97674 A16 1.85277 -0.00010 -0.00037 0.00000 -0.00038 1.85239 A17 1.91429 -0.00004 0.00709 0.00000 0.00709 1.92138 A18 1.90558 0.00085 -0.00461 0.00000 -0.00461 1.90097 A19 2.02178 -0.00003 0.00107 0.00000 0.00112 2.02290 A20 2.19402 -0.00127 -0.00730 0.00000 -0.00726 2.18676 A21 2.06694 0.00130 0.00646 0.00000 0.00651 2.07344 A22 2.11403 0.00180 0.01011 0.00000 0.01381 2.12784 A23 2.11919 0.00011 -0.00639 0.00000 -0.00269 2.11649 A24 2.02224 0.00019 0.01008 0.00000 0.01379 2.03603 D1 -2.99964 -0.00625 -0.11735 0.00000 -0.11723 -3.11687 D2 0.17540 -0.00635 -0.13698 0.00000 -0.13684 0.03856 D3 -0.11979 0.00347 0.06108 0.00000 0.06093 -0.05886 D4 3.05525 0.00338 0.04144 0.00000 0.04133 3.09657 D5 -1.77501 -0.00090 0.07277 0.00000 0.07278 -1.70223 D6 0.24840 -0.00055 0.07364 0.00000 0.07365 0.32206 D7 2.39066 -0.00049 0.07760 0.00000 0.07761 2.46827 D8 1.39926 -0.00101 0.05360 0.00000 0.05358 1.45284 D9 -2.86051 -0.00067 0.05446 0.00000 0.05446 -2.80605 D10 -0.71825 -0.00061 0.05842 0.00000 0.05841 -0.65984 D11 0.99754 0.00039 -0.00816 0.00000 -0.00816 0.98938 D12 -1.01979 0.00015 -0.00716 0.00000 -0.00716 -1.02695 D13 3.14125 0.00000 -0.00010 0.00000 -0.00010 3.14116 D14 -1.12456 0.00024 -0.00108 0.00000 -0.00108 -1.12564 D15 3.14129 0.00000 -0.00008 0.00000 -0.00008 3.14121 D16 1.01915 -0.00014 0.00698 0.00000 0.00699 1.02613 D17 3.14126 0.00000 -0.00008 0.00000 -0.00008 3.14117 D18 1.12392 -0.00024 0.00092 0.00000 0.00092 1.12484 D19 -0.99822 -0.00038 0.00798 0.00000 0.00798 -0.99024 D20 0.71629 0.00061 -0.05847 0.00000 -0.05846 0.65783 D21 -2.39266 0.00049 -0.07762 0.00000 -0.07763 -2.47029 D22 2.85853 0.00067 -0.05453 0.00000 -0.05452 2.80401 D23 -0.25042 0.00055 -0.07368 0.00000 -0.07369 -0.32411 D24 -1.40125 0.00101 -0.05366 0.00000 -0.05364 -1.45489 D25 1.77299 0.00090 -0.07281 0.00000 -0.07281 1.70018 D26 -0.17508 0.00634 0.13675 0.00000 0.13661 -0.03847 D27 -3.05544 -0.00337 -0.04131 0.00000 -0.04120 -3.09664 D28 2.99992 0.00624 0.11714 0.00000 0.11703 3.11696 D29 0.11956 -0.00346 -0.06092 0.00000 -0.06078 0.05878 Item Value Threshold Converged? Maximum Force 0.006348 0.000450 NO RMS Force 0.002168 0.000300 NO Maximum Displacement 0.073105 0.001800 NO RMS Displacement 0.028032 0.001200 NO Predicted change in Energy=-1.211843D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.940683 -0.101628 -0.023877 2 1 0 -2.501087 0.597772 0.683713 3 1 0 -3.930509 0.143368 -0.400801 4 6 0 -2.260959 -1.168420 -0.486190 5 1 0 -2.743192 -1.824564 -1.213051 6 6 0 -0.860002 -1.561243 -0.067929 7 1 0 -0.145384 -1.183074 -0.814883 8 1 0 -0.598359 -1.072311 0.879545 9 6 0 -0.670794 -3.081555 0.069247 10 1 0 -0.932849 -3.570519 -0.878099 11 1 0 -1.385129 -3.459681 0.816480 12 6 0 0.730385 -3.474343 0.486936 13 1 0 1.213690 -2.817075 1.212065 14 6 0 1.409104 -4.542413 0.026040 15 1 0 0.968497 -5.242908 -0.679836 16 1 0 2.399182 -4.787166 0.402457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087699 0.000000 3 H 1.087129 1.850919 0.000000 4 C 1.346775 2.132081 2.124965 0.000000 5 H 2.102771 3.086105 2.437668 1.091513 0.000000 6 C 2.541978 2.814156 3.527678 1.513913 2.219695 7 H 3.099825 3.311577 4.032131 2.141007 2.705300 8 H 2.691631 2.539272 3.770992 2.153766 3.089522 9 C 3.747137 4.155116 4.609427 2.548965 2.742106 10 H 4.098084 4.719457 4.796533 2.772642 2.537300 11 H 3.795058 4.210216 4.576319 2.777392 2.938867 12 C 5.011275 5.202235 5.966560 3.900306 4.204457 13 H 5.114687 5.073451 6.150475 4.204202 4.745859 14 C 6.216406 6.491813 7.116895 5.011543 5.115037 15 H 6.491897 6.928985 7.286295 5.202724 5.074055 16 H 7.116895 7.286241 8.063521 5.966735 6.150682 6 7 8 9 10 6 C 0.000000 7 H 1.100741 0.000000 8 H 1.097825 1.757425 0.000000 9 C 1.538170 2.159160 2.167693 0.000000 10 H 2.167688 2.514754 3.072823 1.097827 0.000000 11 H 2.159169 3.062884 2.514463 1.100732 1.757396 12 C 2.548952 2.776980 2.772988 1.513951 2.153815 13 H 2.741477 2.936931 2.537379 2.219744 3.089352 14 C 3.747672 3.795885 4.098779 2.542036 2.691986 15 H 4.156020 4.212033 4.720232 2.814222 2.539944 16 H 4.609786 4.576703 4.797189 3.527732 3.771272 11 12 13 14 15 11 H 0.000000 12 C 2.141078 0.000000 13 H 2.706158 1.091511 0.000000 14 C 3.099168 1.346796 2.102768 0.000000 15 H 3.310350 2.132107 3.086110 1.087699 0.000000 16 H 4.031705 2.124977 2.437646 1.087129 1.850924 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 3.102203 -0.142023 0.128457 2 1 0 3.234379 -1.213707 0.259269 3 1 0 4.000927 0.468465 0.166521 4 6 0 1.902522 0.397348 -0.160762 5 1 0 1.832247 1.477088 -0.304365 6 6 0 0.605956 -0.373076 -0.292275 7 1 0 0.416389 -0.573278 -1.357926 8 1 0 0.699947 -1.354538 0.190548 9 6 0 -0.605800 0.372783 0.291944 10 1 0 -0.699530 1.354419 -0.190579 11 1 0 -0.416422 0.572645 1.357684 12 6 0 -1.902459 -0.397460 0.159851 13 1 0 -1.832037 -1.477493 0.301152 14 6 0 -3.102423 0.142440 -0.127295 15 1 0 -3.234770 1.214376 -0.255856 16 1 0 -4.001121 -0.468047 -0.165974 --------------------------------------------------------------------- Rotational constants (GHZ): 18.7177918 1.2783565 1.2389296 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.7862190424 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.32D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.004020 -0.000184 0.000426 Ang= -0.46 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.004009 0.000181 -0.000523 Ang= 0.46 deg. Keep R1 ints in memory in canonical form, NReq=19627039. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608917855 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0107 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 0.008407285 -0.010320024 -0.009052033 2 1 -0.000361622 -0.001050852 0.001648531 3 1 -0.000297326 -0.000608731 0.001290503 4 6 -0.004962650 0.009660794 0.009278126 5 1 0.000501610 0.000803830 -0.000927258 6 6 -0.002304572 0.002349367 -0.002274544 7 1 0.000593172 -0.000810134 -0.000329017 8 1 -0.000554503 0.001181522 -0.000332853 9 6 0.002308935 -0.002346832 0.002270740 10 1 0.000557575 -0.001183666 0.000333580 11 1 -0.000594389 0.000810614 0.000330457 12 6 0.004958112 -0.009699420 -0.009269614 13 1 -0.000502985 -0.000803176 0.000931722 14 6 -0.008402472 0.010366832 0.009039755 15 1 0.000359734 0.001045904 -0.001649070 16 1 0.000294095 0.000603972 -0.001289025 ------------------------------------------------------------------- Cartesian Forces: Max 0.010366832 RMS 0.004520955 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 0.015521697 RMS 0.002842343 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 7 6 8 ITU= 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00167 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00261 0.00398 0.01979 0.03268 0.03827 Eigenvalues --- 0.03918 0.05211 0.05275 0.09289 0.09337 Eigenvalues --- 0.12057 0.12515 0.12867 0.15930 0.15999 Eigenvalues --- 0.16000 0.16000 0.16035 0.19690 0.21935 Eigenvalues --- 0.21943 0.22000 0.25790 0.28377 0.28519 Eigenvalues --- 0.28519 0.34107 0.35174 0.37182 0.37196 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38700 RFO step: Lambda=-5.54985655D-03 EMin= 1.66912013D-03 Quartic linear search produced a step of 0.00091. Iteration 1 RMS(Cart)= 0.10205292 RMS(Int)= 0.00483078 Iteration 2 RMS(Cart)= 0.00541113 RMS(Int)= 0.00067316 Iteration 3 RMS(Cart)= 0.00001736 RMS(Int)= 0.00067299 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00067299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05545 0.00025 0.00000 0.00505 0.00506 2.06051 R2 2.05438 -0.00031 0.00000 -0.00531 -0.00531 2.04907 R3 2.54504 -0.01550 -0.00001 -0.09426 -0.09427 2.45076 R4 2.06266 -0.00009 0.00000 0.00325 0.00326 2.06592 R5 2.86088 -0.00405 0.00000 -0.04431 -0.04432 2.81656 R6 2.08010 0.00033 0.00000 0.00058 0.00059 2.08068 R7 2.07459 0.00011 0.00000 0.00012 0.00013 2.07471 R8 2.90672 0.00113 0.00000 0.00486 0.00486 2.91158 R9 2.07459 0.00011 0.00000 0.00012 0.00013 2.07472 R10 2.08008 0.00033 0.00000 0.00059 0.00059 2.08067 R11 2.86095 -0.00406 0.00000 -0.04436 -0.04436 2.81659 R12 2.06266 -0.00009 0.00000 0.00326 0.00326 2.06592 R13 2.54507 -0.01552 -0.00001 -0.09426 -0.09427 2.45081 R14 2.05545 0.00025 0.00000 0.00506 0.00506 2.06052 R15 2.05438 -0.00031 0.00000 -0.00531 -0.00531 2.04906 A1 2.03602 0.00002 0.00000 -0.02132 -0.02360 2.01242 A2 2.12783 -0.00050 0.00000 0.00419 0.00191 2.12974 A3 2.11650 0.00068 0.00001 0.02597 0.02371 2.14022 A4 2.07348 -0.00001 -0.00001 0.00699 0.00698 2.08045 A5 2.18676 -0.00007 0.00001 0.02304 0.02304 2.20980 A6 2.02288 0.00008 0.00000 -0.03008 -0.03008 1.99280 A7 1.90091 0.00090 0.00000 0.00799 0.00797 1.90888 A8 1.92136 -0.00070 -0.00001 -0.02480 -0.02478 1.89658 A9 1.97679 -0.00077 0.00000 0.00031 0.00027 1.97706 A10 1.85243 -0.00008 0.00000 -0.00028 -0.00032 1.85211 A11 1.89677 -0.00021 0.00000 0.00734 0.00727 1.90404 A12 1.91124 0.00091 0.00000 0.00983 0.00975 1.92100 A13 1.91124 0.00091 0.00000 0.00986 0.00979 1.92102 A14 1.89679 -0.00021 0.00000 0.00733 0.00727 1.90406 A15 1.97674 -0.00076 0.00000 0.00034 0.00030 1.97704 A16 1.85239 -0.00008 0.00000 -0.00027 -0.00032 1.85207 A17 1.92138 -0.00070 -0.00001 -0.02480 -0.02478 1.89660 A18 1.90097 0.00090 0.00000 0.00792 0.00790 1.90887 A19 2.02290 0.00008 0.00000 -0.03010 -0.03010 1.99280 A20 2.18676 -0.00008 0.00001 0.02302 0.02303 2.20979 A21 2.07344 -0.00001 -0.00001 0.00703 0.00702 2.08046 A22 2.12784 -0.00050 0.00000 0.00420 0.00193 2.12977 A23 2.11649 0.00068 0.00001 0.02595 0.02370 2.14019 A24 2.03603 0.00002 0.00000 -0.02135 -0.02361 2.01242 D1 -3.11687 -0.00156 0.00009 -0.11659 -0.11648 3.04983 D2 0.03856 -0.00185 0.00011 -0.11177 -0.11160 -0.07304 D3 -0.05886 0.00136 -0.00005 0.01239 0.01228 -0.04658 D4 3.09657 0.00107 -0.00003 0.01721 0.01716 3.11373 D5 -1.70223 -0.00066 -0.00006 -0.13571 -0.13573 -1.83796 D6 0.32206 -0.00064 -0.00006 -0.14533 -0.14542 0.17664 D7 2.46827 -0.00052 -0.00006 -0.15090 -0.15093 2.31734 D8 1.45284 -0.00094 -0.00004 -0.13127 -0.13131 1.32154 D9 -2.80605 -0.00092 -0.00004 -0.14089 -0.14099 -2.94704 D10 -0.65984 -0.00080 -0.00005 -0.14646 -0.14650 -0.80634 D11 0.98938 0.00077 0.00001 0.02477 0.02484 1.01422 D12 -1.02695 0.00049 0.00001 0.01567 0.01569 -1.01126 D13 3.14116 0.00000 0.00000 0.00020 0.00020 3.14136 D14 -1.12564 0.00028 0.00000 0.00923 0.00928 -1.11636 D15 3.14121 0.00000 0.00000 0.00013 0.00013 3.14134 D16 1.02613 -0.00049 -0.00001 -0.01534 -0.01536 1.01078 D17 3.14117 0.00000 0.00000 0.00015 0.00015 3.14133 D18 1.12484 -0.00028 0.00000 -0.00895 -0.00899 1.11584 D19 -0.99024 -0.00077 -0.00001 -0.02442 -0.02448 -1.01472 D20 0.65783 0.00080 0.00005 0.14668 0.14672 0.80455 D21 -2.47029 0.00052 0.00006 0.15098 0.15100 -2.31929 D22 2.80401 0.00092 0.00004 0.14118 0.14128 2.94528 D23 -0.32411 0.00064 0.00006 0.14548 0.14556 -0.17855 D24 -1.45489 0.00094 0.00004 0.13152 0.13156 -1.32333 D25 1.70018 0.00066 0.00006 0.13582 0.13584 1.83602 D26 -0.03847 0.00185 -0.00011 0.11174 0.11157 0.07310 D27 -3.09664 -0.00107 0.00003 -0.01692 -0.01687 -3.11351 D28 3.11696 0.00156 -0.00009 0.11641 0.11630 -3.04993 D29 0.05878 -0.00136 0.00005 -0.01225 -0.01214 0.04664 Item Value Threshold Converged? Maximum Force 0.015522 0.000450 NO RMS Force 0.002842 0.000300 NO Maximum Displacement 0.283773 0.001800 NO RMS Displacement 0.103132 0.001200 NO Predicted change in Energy=-3.712883D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.889949 -0.161109 -0.030733 2 1 0 -2.515092 0.447606 0.792593 3 1 0 -3.882653 0.096346 -0.382874 4 6 0 -2.210918 -1.153155 -0.517233 5 1 0 -2.666177 -1.786294 -1.283418 6 6 0 -0.832992 -1.564327 -0.125147 7 1 0 -0.124532 -1.265421 -0.913216 8 1 0 -0.542091 -1.005670 0.774099 9 6 0 -0.697739 -3.078379 0.126326 10 1 0 -0.988896 -3.637069 -0.772820 11 1 0 -1.406006 -3.377257 0.914572 12 6 0 0.680286 -3.489571 0.518105 13 1 0 1.136412 -2.855368 1.282893 14 6 0 1.358422 -4.482882 0.032879 15 1 0 0.982656 -5.092882 -0.789085 16 1 0 2.351178 -4.740328 0.384876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090375 0.000000 3 H 1.084319 1.837207 0.000000 4 C 1.296888 2.090598 2.091411 0.000000 5 H 2.064103 3.053352 2.415600 1.093236 0.000000 6 C 2.491788 2.778414 3.482052 1.490461 2.179777 7 H 3.105770 3.399856 4.032262 2.126597 2.620747 8 H 2.621731 2.450528 3.703023 2.115248 3.058511 9 C 3.652522 4.022345 4.525687 2.531871 2.744378 10 H 4.030756 4.632965 4.739649 2.780017 2.549382 11 H 3.665965 3.984285 4.459043 2.764883 2.991713 12 C 4.911869 5.078105 5.872901 3.858734 4.164786 13 H 5.019584 4.948082 6.056270 4.164445 4.710472 14 C 6.060563 6.315931 6.972162 4.912219 5.020121 15 H 6.316213 6.740397 7.124908 5.078806 4.948926 16 H 6.972187 7.124709 7.927389 5.873188 6.056679 6 7 8 9 10 6 C 0.000000 7 H 1.101050 0.000000 8 H 1.097891 1.757515 0.000000 9 C 1.540742 2.167033 2.177145 0.000000 10 H 2.177165 2.528151 3.084940 1.097893 0.000000 11 H 2.167043 3.072919 2.527945 1.101045 1.757491 12 C 2.531866 2.764643 2.780198 1.490477 2.115280 13 H 2.743705 2.990118 2.549044 2.179792 3.058422 14 C 3.653112 3.666920 4.031422 2.491818 2.621917 15 H 4.023443 3.986318 4.633972 2.778475 2.450851 16 H 4.526151 4.459726 4.740271 3.482071 3.703178 11 12 13 14 15 11 H 0.000000 12 C 2.126597 0.000000 13 H 2.621434 1.093236 0.000000 14 C 3.105133 1.296911 2.064128 0.000000 15 H 3.398753 2.090640 3.053392 1.090378 0.000000 16 H 4.031745 2.091416 2.415609 1.084317 1.837207 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 3.023732 -0.145551 0.133509 2 1 0 3.125518 -1.206623 0.363034 3 1 0 3.932788 0.438098 0.226888 4 6 0 1.882243 0.383656 -0.180911 5 1 0 1.815841 1.466273 -0.317647 6 6 0 0.589790 -0.335377 -0.365385 7 1 0 0.358111 -0.400288 -1.439826 8 1 0 0.710038 -1.369393 -0.016505 9 6 0 -0.589622 0.335125 0.364890 10 1 0 -0.709721 1.369232 0.016224 11 1 0 -0.358073 0.399810 1.439368 12 6 0 -1.882136 -0.383761 0.180135 13 1 0 -1.815495 -1.466605 0.314942 14 6 0 -3.023978 0.145882 -0.132358 15 1 0 -3.126127 1.207356 -0.359874 16 1 0 -3.933053 -0.437710 -0.225880 --------------------------------------------------------------------- Rotational constants (GHZ): 18.2841233 1.3273360 1.2953904 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9330527393 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.05D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999597 -0.028342 -0.000282 0.001239 Ang= -3.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19627039. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.606639979 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0090 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 -0.023655915 0.034916166 0.022526516 2 1 0.001544827 0.001540988 -0.002203087 3 1 -0.002214842 -0.000566642 -0.000787739 4 6 0.014977436 -0.037469858 -0.022429560 5 1 -0.000017929 0.002638371 -0.002823381 6 6 0.005684876 0.001140661 0.004787152 7 1 0.000185207 -0.001648827 -0.000207027 8 1 0.002262949 -0.000537498 0.000737691 9 6 -0.005685378 -0.001141496 -0.004789002 10 1 -0.002262153 0.000534985 -0.000734742 11 1 -0.000189363 0.001652861 0.000208692 12 6 -0.014926939 0.037485605 0.022361087 13 1 0.000019396 -0.002636954 0.002828792 14 6 0.023602950 -0.034945901 -0.022464611 15 1 -0.001543023 -0.001530536 0.002206027 16 1 0.002217900 0.000568075 0.000783193 ------------------------------------------------------------------- Cartesian Forces: Max 0.037485605 RMS 0.013708238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047518592 RMS 0.008431206 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 7 6 9 8 DE= 2.28D-03 DEPred=-3.71D-03 R=-6.14D-01 Trust test=-6.14D-01 RLast= 5.71D-01 DXMaxT set to 3.57D-01 ITU= -1 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.63080. Iteration 1 RMS(Cart)= 0.06549240 RMS(Int)= 0.00193350 Iteration 2 RMS(Cart)= 0.00211193 RMS(Int)= 0.00015468 Iteration 3 RMS(Cart)= 0.00000224 RMS(Int)= 0.00015467 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06051 -0.00027 -0.00319 0.00000 -0.00319 2.05732 R2 2.04907 0.00215 0.00335 0.00000 0.00335 2.05242 R3 2.45076 0.04752 0.05947 0.00000 0.05947 2.51023 R4 2.06592 0.00046 -0.00205 0.00000 -0.00205 2.06386 R5 2.81656 0.01046 0.02796 0.00000 0.02796 2.84452 R6 2.08068 -0.00018 -0.00037 0.00000 -0.00037 2.08031 R7 2.07471 0.00093 -0.00008 0.00000 -0.00008 2.07463 R8 2.91158 0.00019 -0.00307 0.00000 -0.00307 2.90851 R9 2.07472 0.00093 -0.00008 0.00000 -0.00008 2.07464 R10 2.08067 -0.00018 -0.00037 0.00000 -0.00037 2.08030 R11 2.81659 0.01046 0.02798 0.00000 0.02798 2.84458 R12 2.06592 0.00046 -0.00206 0.00000 -0.00206 2.06386 R13 2.45081 0.04748 0.05946 0.00000 0.05946 2.51027 R14 2.06052 -0.00028 -0.00319 0.00000 -0.00319 2.05732 R15 2.04906 0.00215 0.00335 0.00000 0.00335 2.05241 A1 2.01242 0.00087 0.01488 0.00000 0.01541 2.02783 A2 2.12974 0.00011 -0.00121 0.00000 -0.00069 2.12905 A3 2.14022 -0.00090 -0.01496 0.00000 -0.01444 2.12578 A4 2.08045 -0.00009 -0.00440 0.00000 -0.00440 2.07605 A5 2.20980 -0.00267 -0.01453 0.00000 -0.01453 2.19526 A6 1.99280 0.00277 0.01897 0.00000 0.01897 2.01177 A7 1.90888 0.00034 -0.00503 0.00000 -0.00502 1.90386 A8 1.89658 0.00190 0.01563 0.00000 0.01563 1.91220 A9 1.97706 -0.00022 -0.00017 0.00000 -0.00016 1.97690 A10 1.85211 0.00014 0.00020 0.00000 0.00021 1.85232 A11 1.90404 -0.00083 -0.00459 0.00000 -0.00457 1.89947 A12 1.92100 -0.00130 -0.00615 0.00000 -0.00613 1.91486 A13 1.92102 -0.00130 -0.00617 0.00000 -0.00616 1.91487 A14 1.90406 -0.00083 -0.00459 0.00000 -0.00457 1.89949 A15 1.97704 -0.00022 -0.00019 0.00000 -0.00018 1.97686 A16 1.85207 0.00014 0.00020 0.00000 0.00021 1.85228 A17 1.89660 0.00190 0.01563 0.00000 0.01562 1.91222 A18 1.90887 0.00035 -0.00498 0.00000 -0.00498 1.90389 A19 1.99280 0.00277 0.01899 0.00000 0.01899 2.01179 A20 2.20979 -0.00267 -0.01452 0.00000 -0.01452 2.19527 A21 2.08046 -0.00010 -0.00443 0.00000 -0.00443 2.07604 A22 2.12977 0.00010 -0.00122 0.00000 -0.00070 2.12907 A23 2.14019 -0.00090 -0.01495 0.00000 -0.01443 2.12576 A24 2.01242 0.00087 0.01489 0.00000 0.01541 2.02783 D1 3.04983 0.00301 0.07348 0.00000 0.07349 3.12332 D2 -0.07304 0.00232 0.07040 0.00000 0.07040 -0.00264 D3 -0.04658 0.00096 -0.00774 0.00000 -0.00775 -0.05433 D4 3.11373 0.00027 -0.01082 0.00000 -0.01084 3.10289 D5 -1.83796 -0.00100 0.08562 0.00000 0.08561 -1.75235 D6 0.17664 0.00039 0.09173 0.00000 0.09173 0.26838 D7 2.31734 -0.00004 0.09520 0.00000 0.09519 2.41254 D8 1.32154 -0.00164 0.08283 0.00000 0.08283 1.40436 D9 -2.94704 -0.00024 0.08893 0.00000 0.08895 -2.85809 D10 -0.80634 -0.00068 0.09241 0.00000 0.09241 -0.71393 D11 1.01422 -0.00135 -0.01567 0.00000 -0.01568 0.99854 D12 -1.01126 -0.00031 -0.00990 0.00000 -0.00990 -1.02116 D13 3.14136 0.00000 -0.00013 0.00000 -0.00013 3.14123 D14 -1.11636 -0.00104 -0.00585 0.00000 -0.00586 -1.12222 D15 3.14134 0.00000 -0.00008 0.00000 -0.00008 3.14126 D16 1.01078 0.00031 0.00969 0.00000 0.00969 1.02047 D17 3.14133 0.00000 -0.00010 0.00000 -0.00010 3.14123 D18 1.11584 0.00105 0.00567 0.00000 0.00568 1.12153 D19 -1.01472 0.00135 0.01544 0.00000 0.01546 -0.99927 D20 0.80455 0.00068 -0.09255 0.00000 -0.09255 0.71200 D21 -2.31929 0.00004 -0.09525 0.00000 -0.09524 -2.41453 D22 2.94528 0.00025 -0.08912 0.00000 -0.08913 2.85615 D23 -0.17855 -0.00039 -0.09182 0.00000 -0.09182 -0.27038 D24 -1.32333 0.00164 -0.08299 0.00000 -0.08299 -1.40632 D25 1.83602 0.00101 -0.08569 0.00000 -0.08568 1.75034 D26 0.07310 -0.00232 -0.07038 0.00000 -0.07038 0.00272 D27 -3.11351 -0.00027 0.01064 0.00000 0.01065 -3.10286 D28 -3.04993 -0.00301 -0.07336 0.00000 -0.07337 -3.12330 D29 0.04664 -0.00096 0.00766 0.00000 0.00766 0.05430 Item Value Threshold Converged? Maximum Force 0.047519 0.000450 NO RMS Force 0.008431 0.000300 NO Maximum Displacement 0.183608 0.001800 NO RMS Displacement 0.065232 0.001200 NO Predicted change in Energy=-1.287639D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.922576 -0.123601 -0.026577 2 1 0 -2.506493 0.544767 0.725353 3 1 0 -3.913599 0.126159 -0.394121 4 6 0 -2.242440 -1.162620 -0.498155 5 1 0 -2.714509 -1.811035 -1.239436 6 6 0 -0.849861 -1.561771 -0.089264 7 1 0 -0.136848 -1.212743 -0.851940 8 1 0 -0.577957 -1.046249 0.841100 9 6 0 -0.680906 -3.080987 0.090533 10 1 0 -0.953165 -3.596540 -0.839714 11 1 0 -1.393669 -3.429978 0.853448 12 6 0 0.711847 -3.480130 0.498948 13 1 0 1.184918 -2.830613 1.238624 14 6 0 1.391014 -4.520426 0.028730 15 1 0 0.973945 -5.189961 -0.721616 16 1 0 2.382211 -4.770032 0.395905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088687 0.000000 3 H 1.086092 1.846185 0.000000 4 C 1.328357 2.117042 2.112948 0.000000 5 H 2.088481 3.074650 2.430041 1.092149 0.000000 6 C 2.523572 2.800989 3.511202 1.505254 2.204981 7 H 3.102859 3.345432 4.033126 2.135695 2.674406 8 H 2.664842 2.502795 3.745240 2.139544 3.078698 9 C 3.712807 4.108754 4.579409 2.542651 2.741739 10 H 4.074442 4.691768 4.777156 2.775403 2.539712 11 H 3.747550 4.129574 4.533496 2.772752 2.957323 12 C 4.975088 5.158369 5.932761 3.884956 4.189007 13 H 5.079386 5.028236 6.115819 4.188721 4.731369 14 C 6.159723 6.428999 7.064593 4.975385 5.079799 15 H 6.429149 6.862527 7.228864 5.158929 5.028914 16 H 7.064601 7.228766 8.014615 5.932973 6.116090 6 7 8 9 10 6 C 0.000000 7 H 1.100855 0.000000 8 H 1.097849 1.757465 0.000000 9 C 1.539120 2.162080 2.171200 0.000000 10 H 2.171204 2.519724 3.077320 1.097851 0.000000 11 H 2.162089 3.066607 2.519464 1.100848 1.757438 12 C 2.542641 2.772404 2.775687 1.505284 2.139587 13 H 2.741089 2.955508 2.539628 2.205017 3.078560 14 C 3.713365 3.748427 4.075132 2.523620 2.665133 15 H 4.109732 4.131477 4.692636 2.801051 2.503336 16 H 4.579805 4.533991 4.777798 3.511241 3.745473 11 12 13 14 15 11 H 0.000000 12 C 2.135740 0.000000 13 H 2.675203 1.092148 0.000000 14 C 3.102209 1.328378 2.088489 0.000000 15 H 3.344244 2.117072 3.074666 1.088688 0.000000 16 H 4.032663 2.112956 2.430027 1.086091 1.846187 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 3.073685 -0.142391 0.130843 2 1 0 3.196220 -1.210678 0.301099 3 1 0 3.976452 0.458714 0.188112 4 6 0 1.895084 0.391620 -0.169592 5 1 0 1.825447 1.472022 -0.313372 6 6 0 0.600210 -0.361199 -0.319110 7 1 0 0.394650 -0.514650 -1.389661 8 1 0 0.704771 -1.362827 0.118020 9 6 0 -0.600049 0.360912 0.318717 10 1 0 -0.704389 1.362681 -0.118146 11 1 0 -0.394656 0.514064 1.389335 12 6 0 -1.895006 -0.391731 0.168732 13 1 0 -1.825192 -1.472406 0.310348 14 6 0 -3.073915 0.142786 -0.129685 15 1 0 -3.196683 1.211391 -0.297777 16 1 0 -3.976671 -0.458292 -0.187390 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5674808 1.2959015 1.2589509 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9224750594 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.22D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.009028 -0.000119 0.000415 Ang= -1.04 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999813 0.019311 0.000162 -0.000825 Ang= 2.22 deg. Keep R1 ints in memory in canonical form, NReq=19627039. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609959394 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0101 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 -0.001975743 0.005438539 0.001448963 2 1 0.000238788 -0.000289557 0.000148574 3 1 -0.000980266 -0.000640510 0.000523105 4 6 0.001221791 -0.006685441 -0.001108039 5 1 0.000340261 0.001483154 -0.001627633 6 6 0.000418465 0.001956225 0.000259786 7 1 0.000475191 -0.001143688 -0.000322701 8 1 0.000478394 0.000573983 0.000014476 9 6 -0.000416180 -0.001955353 -0.000262630 10 1 -0.000476255 -0.000576331 -0.000012630 11 1 -0.000477611 0.001145636 0.000324276 12 6 -0.001206502 0.006665229 0.001088813 13 1 -0.000340555 -0.001482297 0.001632657 14 6 0.001959601 -0.005417658 -0.001434593 15 1 -0.000238945 0.000290117 -0.000148370 16 1 0.000979565 0.000637951 -0.000524054 ------------------------------------------------------------------- Cartesian Forces: Max 0.006685441 RMS 0.001996893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005673468 RMS 0.001128438 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 7 6 9 8 10 ITU= 0 -1 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00174 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00241 0.00466 0.02357 0.03774 0.03827 Eigenvalues --- 0.03911 0.05191 0.05260 0.09351 0.09477 Eigenvalues --- 0.12437 0.12868 0.13789 0.15956 0.15999 Eigenvalues --- 0.16000 0.16000 0.16629 0.20674 0.21934 Eigenvalues --- 0.21936 0.22000 0.27872 0.28366 0.28519 Eigenvalues --- 0.28519 0.34518 0.37090 0.37191 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37315 0.64168 RFO step: Lambda=-2.27811933D-03 EMin= 1.74305287D-03 Quartic linear search produced a step of -0.00024. Iteration 1 RMS(Cart)= 0.08193001 RMS(Int)= 0.01131363 Iteration 2 RMS(Cart)= 0.01123608 RMS(Int)= 0.00076040 Iteration 3 RMS(Cart)= 0.00010486 RMS(Int)= 0.00075367 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00075367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05732 0.00002 0.00000 0.00280 0.00280 2.06012 R2 2.05242 0.00057 0.00000 0.00692 0.00692 2.05934 R3 2.51023 0.00567 0.00001 0.00325 0.00326 2.51349 R4 2.06386 0.00008 0.00000 0.00217 0.00217 2.06603 R5 2.84452 0.00105 0.00000 0.00749 0.00749 2.85201 R6 2.08031 0.00017 0.00000 0.00550 0.00550 2.08582 R7 2.07463 0.00040 0.00000 0.00458 0.00458 2.07922 R8 2.90851 0.00074 0.00000 0.00783 0.00783 2.91635 R9 2.07464 0.00040 0.00000 0.00458 0.00458 2.07922 R10 2.08030 0.00017 0.00000 0.00550 0.00550 2.08581 R11 2.84458 0.00105 0.00000 0.00750 0.00750 2.85207 R12 2.06386 0.00008 0.00000 0.00217 0.00217 2.06603 R13 2.51027 0.00565 0.00001 0.00318 0.00318 2.51345 R14 2.05732 0.00002 0.00000 0.00280 0.00280 2.06012 R15 2.05241 0.00057 0.00000 0.00692 0.00692 2.05933 A1 2.02783 0.00035 0.00000 0.00664 0.00594 2.03377 A2 2.12905 -0.00039 0.00000 -0.01002 -0.01072 2.11833 A3 2.12578 0.00008 0.00000 0.00547 0.00477 2.13055 A4 2.07605 -0.00003 0.00000 -0.00914 -0.01140 2.06465 A5 2.19526 -0.00104 0.00000 -0.00567 -0.00799 2.18728 A6 2.01177 0.00107 0.00000 0.01645 0.01407 2.02585 A7 1.90386 0.00071 0.00000 0.01832 0.01833 1.92219 A8 1.91220 0.00024 0.00000 -0.00601 -0.00603 1.90617 A9 1.97690 -0.00057 0.00000 -0.00440 -0.00441 1.97249 A10 1.85232 -0.00001 0.00000 0.00141 0.00140 1.85372 A11 1.89947 -0.00045 0.00000 -0.00710 -0.00709 1.89237 A12 1.91486 0.00011 0.00000 -0.00170 -0.00175 1.91312 A13 1.91487 0.00011 0.00000 -0.00168 -0.00173 1.91314 A14 1.89949 -0.00045 0.00000 -0.00712 -0.00711 1.89237 A15 1.97686 -0.00056 0.00000 -0.00435 -0.00437 1.97249 A16 1.85228 -0.00001 0.00000 0.00141 0.00140 1.85368 A17 1.91222 0.00024 0.00000 -0.00603 -0.00605 1.90617 A18 1.90389 0.00071 0.00000 0.01830 0.01831 1.92220 A19 2.01179 0.00107 0.00000 0.01645 0.01408 2.02586 A20 2.19527 -0.00104 0.00000 -0.00569 -0.00800 2.18727 A21 2.07604 -0.00003 0.00000 -0.00914 -0.01140 2.06463 A22 2.12907 -0.00039 0.00000 -0.01002 -0.01072 2.11835 A23 2.12576 0.00008 0.00000 0.00548 0.00478 2.13054 A24 2.02783 0.00035 0.00000 0.00663 0.00593 2.03376 D1 3.12332 0.00006 0.00001 0.08433 0.08380 -3.07606 D2 -0.00264 -0.00038 0.00001 -0.04869 -0.04812 -0.05077 D3 -0.05433 0.00121 0.00000 0.15680 0.15624 0.10191 D4 3.10289 0.00077 0.00000 0.02378 0.02431 3.12721 D5 -1.75235 -0.00081 0.00001 -0.11421 -0.11390 -1.86625 D6 0.26838 -0.00028 0.00001 -0.10557 -0.10527 0.16311 D7 2.41254 -0.00036 0.00001 -0.11531 -0.11498 2.29756 D8 1.40436 -0.00123 0.00001 -0.24273 -0.24302 1.16135 D9 -2.85809 -0.00070 0.00001 -0.23409 -0.23439 -3.09248 D10 -0.71393 -0.00078 0.00001 -0.24383 -0.24410 -0.95803 D11 0.99854 0.00001 0.00000 0.01231 0.01230 1.01084 D12 -1.02116 0.00021 0.00000 0.01555 0.01554 -1.00562 D13 3.14123 0.00000 0.00000 0.00019 0.00019 3.14142 D14 -1.12222 -0.00020 0.00000 -0.00307 -0.00306 -1.12529 D15 3.14126 0.00000 0.00000 0.00018 0.00018 3.14144 D16 1.02047 -0.00021 0.00000 -0.01519 -0.01518 1.00529 D17 3.14123 0.00000 0.00000 0.00017 0.00017 3.14140 D18 1.12153 0.00020 0.00000 0.00342 0.00341 1.12494 D19 -0.99927 -0.00001 0.00000 -0.01195 -0.01194 -1.01121 D20 0.71200 0.00079 -0.00001 0.24432 0.24459 0.95659 D21 -2.41453 0.00036 -0.00001 0.11574 0.11541 -2.29912 D22 2.85615 0.00071 -0.00001 0.23462 0.23492 3.09107 D23 -0.27038 0.00028 -0.00001 0.10604 0.10574 -0.16464 D24 -1.40632 0.00123 -0.00001 0.24323 0.24352 -1.16280 D25 1.75034 0.00081 -0.00001 0.11465 0.11434 1.86468 D26 0.00272 0.00038 -0.00001 0.04882 0.04825 0.05097 D27 -3.10286 -0.00077 0.00000 -0.02355 -0.02409 -3.12694 D28 -3.12330 -0.00006 -0.00001 -0.08427 -0.08374 3.07614 D29 0.05430 -0.00121 0.00000 -0.15663 -0.15608 -0.10177 Item Value Threshold Converged? Maximum Force 0.005673 0.000450 NO RMS Force 0.001128 0.000300 NO Maximum Displacement 0.264342 0.001800 NO RMS Displacement 0.091499 0.001200 NO Predicted change in Energy=-1.702622D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.921369 -0.150265 -0.016786 2 1 0 -2.509286 0.460026 0.787079 3 1 0 -3.929273 0.097943 -0.348577 4 6 0 -2.238821 -1.168745 -0.532486 5 1 0 -2.673045 -1.708169 -1.378518 6 6 0 -0.836353 -1.566314 -0.141636 7 1 0 -0.127155 -1.293983 -0.942370 8 1 0 -0.531669 -0.992935 0.746624 9 6 0 -0.694420 -3.076482 0.142822 10 1 0 -0.999286 -3.649886 -0.745361 11 1 0 -1.403499 -3.348778 0.943665 12 6 0 0.708133 -3.474100 0.533447 13 1 0 1.143058 -2.933717 1.378507 14 6 0 1.389913 -4.493622 0.018844 15 1 0 0.977174 -5.104799 -0.784016 16 1 0 2.397809 -4.741935 0.350579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090168 0.000000 3 H 1.089754 1.853964 0.000000 4 C 1.330082 2.113598 2.120365 0.000000 5 H 2.083997 3.068827 2.429183 1.093297 0.000000 6 C 2.523504 2.786982 3.518342 1.509219 2.218882 7 H 3.157915 3.426673 4.092206 2.154721 2.615975 8 H 2.646423 2.454323 3.732720 2.140421 3.100529 9 C 3.680695 4.026871 4.558807 2.545717 2.846350 10 H 4.058641 4.638949 4.773728 2.781695 2.640572 11 H 3.668362 3.969165 4.464225 2.762124 3.113821 12 C 4.952163 5.088562 5.919712 3.890426 4.266906 13 H 5.119962 5.020647 6.156487 4.266630 4.864751 14 C 6.119900 6.350793 7.036421 4.952423 5.120449 15 H 6.350959 6.752112 7.164590 5.089048 5.021416 16 H 7.036479 7.164531 7.996574 5.919952 6.156872 6 7 8 9 10 6 C 0.000000 7 H 1.103766 0.000000 8 H 1.100273 1.762658 0.000000 9 C 1.543266 2.162576 2.175369 0.000000 10 H 2.175386 2.519862 3.082867 1.100274 0.000000 11 H 2.162571 3.067306 2.519703 1.103761 1.762629 12 C 2.545746 2.762002 2.781857 1.509253 2.140451 13 H 2.845821 3.112659 2.640194 2.218925 3.100540 14 C 3.681189 3.669213 4.059181 2.523510 2.646540 15 H 4.027705 3.970760 4.639707 2.786992 2.454518 16 H 4.559237 4.464923 4.774274 3.518349 3.732815 11 12 13 14 15 11 H 0.000000 12 C 2.154756 0.000000 13 H 2.616546 1.093297 0.000000 14 C 3.157390 1.330063 2.083969 0.000000 15 H 3.425798 2.113592 3.068813 1.090171 0.000000 16 H 4.091770 2.120342 2.429133 1.089753 1.853963 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 3.052218 -0.167668 0.136517 2 1 0 3.124843 -1.245153 0.285571 3 1 0 3.967783 0.406083 0.278343 4 6 0 1.893840 0.413413 -0.162858 5 1 0 1.889645 1.488243 -0.362908 6 6 0 0.588725 -0.309033 -0.391965 7 1 0 0.334504 -0.302837 -1.466038 8 1 0 0.705645 -1.366140 -0.110087 9 6 0 -0.588582 0.308855 0.391509 10 1 0 -0.705396 1.366018 0.109791 11 1 0 -0.334429 0.302508 1.465591 12 6 0 -1.893775 -0.413460 0.162210 13 1 0 -1.889336 -1.488566 0.360770 14 6 0 -3.052417 0.167898 -0.135512 15 1 0 -3.125270 1.245572 -0.283103 16 1 0 -3.968044 -0.405753 -0.277331 --------------------------------------------------------------------- Rotational constants (GHZ): 17.6531933 1.3041246 1.2736489 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.7613768652 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999037 -0.043836 -0.000443 0.002061 Ang= -5.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19627039. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610333613 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0104 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 -0.003799488 0.001660286 0.005656293 2 1 -0.001220080 -0.000676286 -0.000123281 3 1 0.002510753 0.000432117 -0.000541903 4 6 0.005981230 0.001765732 -0.008921639 5 1 -0.000197548 -0.002796680 0.002812282 6 6 -0.000594195 0.001462066 0.001134838 7 1 -0.002389303 -0.000704995 0.000682552 8 1 -0.000014221 -0.000621151 -0.001056286 9 6 0.000607200 -0.001461009 -0.001142036 10 1 0.000015725 0.000619587 0.001057572 11 1 0.002388629 0.000706605 -0.000678613 12 6 -0.005999832 -0.001736920 0.008933976 13 1 0.000192049 0.002789850 -0.002811566 14 6 0.003806392 -0.001686784 -0.005666548 15 1 0.001220361 0.000675006 0.000124714 16 1 -0.002507673 -0.000427426 0.000539644 ------------------------------------------------------------------- Cartesian Forces: Max 0.008933976 RMS 0.002918473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004327085 RMS 0.001375776 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 9 10 11 DE= -3.74D-04 DEPred=-1.70D-03 R= 2.20D-01 Trust test= 2.20D-01 RLast= 7.03D-01 DXMaxT set to 3.57D-01 ITU= 0 0 -1 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00173 0.00237 0.00237 0.00237 0.00241 Eigenvalues --- 0.00258 0.01655 0.02658 0.03731 0.03859 Eigenvalues --- 0.03945 0.05212 0.05283 0.09287 0.09311 Eigenvalues --- 0.12503 0.12836 0.13424 0.15904 0.15933 Eigenvalues --- 0.16000 0.16000 0.16303 0.19638 0.21931 Eigenvalues --- 0.21935 0.22016 0.28176 0.28516 0.28519 Eigenvalues --- 0.28522 0.34633 0.36854 0.37182 0.37221 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37252 0.41066 RFO step: Lambda=-1.73032667D-03 EMin= 1.72915440D-03 Quartic linear search produced a step of -0.40092. Iteration 1 RMS(Cart)= 0.05561791 RMS(Int)= 0.00174593 Iteration 2 RMS(Cart)= 0.00277691 RMS(Int)= 0.00037782 Iteration 3 RMS(Cart)= 0.00000282 RMS(Int)= 0.00037781 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06012 -0.00093 -0.00112 -0.00325 -0.00437 2.05575 R2 2.05934 -0.00206 -0.00277 -0.00182 -0.00459 2.05474 R3 2.51349 0.00430 -0.00131 0.02677 0.02547 2.53896 R4 2.06603 -0.00072 -0.00087 -0.00248 -0.00335 2.06269 R5 2.85201 -0.00265 -0.00300 0.00255 -0.00045 2.85156 R6 2.08582 -0.00220 -0.00221 -0.00349 -0.00570 2.08012 R7 2.07922 -0.00118 -0.00184 -0.00143 -0.00327 2.07595 R8 2.91635 0.00055 -0.00314 0.00246 -0.00068 2.91567 R9 2.07922 -0.00118 -0.00184 -0.00143 -0.00327 2.07595 R10 2.08581 -0.00220 -0.00221 -0.00348 -0.00569 2.08012 R11 2.85207 -0.00266 -0.00301 0.00252 -0.00048 2.85159 R12 2.06603 -0.00072 -0.00087 -0.00248 -0.00335 2.06268 R13 2.51345 0.00433 -0.00128 0.02670 0.02542 2.53888 R14 2.06012 -0.00093 -0.00112 -0.00325 -0.00438 2.05575 R15 2.05933 -0.00206 -0.00277 -0.00182 -0.00459 2.05474 A1 2.03377 -0.00037 -0.00238 0.00595 0.00335 2.03711 A2 2.11833 0.00095 0.00430 0.00144 0.00552 2.12385 A3 2.13055 -0.00056 -0.00191 -0.00645 -0.00858 2.12197 A4 2.06465 0.00168 0.00457 0.00768 0.01100 2.07566 A5 2.18728 -0.00039 0.00320 -0.00890 -0.00695 2.18032 A6 2.02585 -0.00107 -0.00564 0.00819 0.00130 2.02715 A7 1.92219 -0.00097 -0.00735 -0.00326 -0.01063 1.91156 A8 1.90617 0.00048 0.00242 0.00920 0.01164 1.91781 A9 1.97249 0.00006 0.00177 -0.00340 -0.00166 1.97083 A10 1.85372 0.00024 -0.00056 0.00270 0.00217 1.85589 A11 1.89237 0.00046 0.00284 -0.00512 -0.00233 1.89004 A12 1.91312 -0.00027 0.00070 0.00016 0.00086 1.91398 A13 1.91314 -0.00027 0.00069 0.00017 0.00085 1.91399 A14 1.89237 0.00046 0.00285 -0.00514 -0.00234 1.89003 A15 1.97249 0.00006 0.00175 -0.00337 -0.00165 1.97084 A16 1.85368 0.00024 -0.00056 0.00270 0.00218 1.85586 A17 1.90617 0.00048 0.00243 0.00919 0.01163 1.91780 A18 1.92220 -0.00097 -0.00734 -0.00327 -0.01063 1.91157 A19 2.02586 -0.00108 -0.00564 0.00820 0.00130 2.02716 A20 2.18727 -0.00039 0.00321 -0.00889 -0.00694 2.18033 A21 2.06463 0.00168 0.00457 0.00769 0.01101 2.07564 A22 2.11835 0.00095 0.00430 0.00143 0.00551 2.12386 A23 2.13054 -0.00056 -0.00192 -0.00644 -0.00857 2.12197 A24 2.03376 -0.00037 -0.00238 0.00594 0.00335 2.03712 D1 -3.07606 -0.00182 -0.03360 -0.02729 -0.06089 -3.13695 D2 -0.05077 0.00038 0.01929 0.04804 0.06733 0.01656 D3 0.10191 -0.00249 -0.06264 -0.05926 -0.12189 -0.01998 D4 3.12721 -0.00030 -0.00975 0.01607 0.00632 3.13353 D5 -1.86625 -0.00154 0.04566 -0.20138 -0.15569 -2.02194 D6 0.16311 -0.00151 0.04220 -0.19464 -0.15245 0.01065 D7 2.29756 -0.00147 0.04610 -0.19009 -0.14401 2.15355 D8 1.16135 0.00078 0.09743 -0.12754 -0.03008 1.13127 D9 -3.09248 0.00080 0.09397 -0.12080 -0.02684 -3.11932 D10 -0.95803 0.00085 0.09786 -0.11625 -0.01840 -0.97643 D11 1.01084 -0.00047 -0.00493 -0.00946 -0.01439 0.99645 D12 -1.00562 -0.00087 -0.00623 -0.00992 -0.01614 -1.02176 D13 3.14142 0.00000 -0.00008 0.00015 0.00007 3.14149 D14 -1.12529 0.00040 0.00123 0.00061 0.00183 -1.12346 D15 3.14144 0.00000 -0.00007 0.00015 0.00008 3.14151 D16 1.00529 0.00087 0.00608 0.01022 0.01629 1.02158 D17 3.14140 0.00000 -0.00007 0.00015 0.00008 3.14148 D18 1.12494 -0.00040 -0.00137 -0.00031 -0.00167 1.12327 D19 -1.01121 0.00047 0.00479 0.00976 0.01454 -0.99666 D20 0.95659 -0.00085 -0.09806 0.11693 0.01888 0.97547 D21 -2.29912 0.00147 -0.04627 0.19085 0.14459 -2.15453 D22 3.09107 -0.00080 -0.09418 0.12149 0.02732 3.11839 D23 -0.16464 0.00152 -0.04239 0.19540 0.15303 -0.01161 D24 -1.16280 -0.00078 -0.09763 0.12823 0.03057 -1.13223 D25 1.86468 0.00154 -0.04584 0.20214 0.15627 2.02095 D26 0.05097 -0.00038 -0.01934 -0.04812 -0.06745 -0.01648 D27 -3.12694 0.00029 0.00966 -0.01654 -0.00688 -3.13382 D28 3.07614 0.00182 0.03357 0.02729 0.06086 3.13700 D29 -0.10177 0.00249 0.06257 0.05887 0.12143 0.01966 Item Value Threshold Converged? Maximum Force 0.004327 0.000450 NO RMS Force 0.001376 0.000300 NO Maximum Displacement 0.124464 0.001800 NO RMS Displacement 0.056383 0.001200 NO Predicted change in Energy=-1.460002D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.920926 -0.180728 0.007852 2 1 0 -2.525833 0.394627 0.842297 3 1 0 -3.916930 0.082888 -0.339645 4 6 0 -2.203412 -1.150859 -0.583052 5 1 0 -2.642488 -1.697060 -1.419896 6 6 0 -0.813983 -1.570842 -0.170594 7 1 0 -0.107303 -1.356308 -0.986825 8 1 0 -0.482983 -0.973249 0.689708 9 6 0 -0.716873 -3.072106 0.171938 10 1 0 -1.047979 -3.669714 -0.688314 11 1 0 -1.423495 -3.286613 0.988225 12 6 0 0.672598 -3.492136 0.584271 13 1 0 1.112151 -2.945336 1.420470 14 6 0 1.389581 -4.462986 -0.005999 15 1 0 0.994044 -5.038935 -0.839823 16 1 0 2.385740 -4.726400 0.341205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087856 0.000000 3 H 1.087323 1.851842 0.000000 4 C 1.343559 2.126994 2.125447 0.000000 5 H 2.101252 3.083226 2.441180 1.091527 0.000000 6 C 2.530507 2.796327 3.520181 1.508979 2.218133 7 H 3.207467 3.501535 4.123516 2.144507 2.594383 8 H 2.652656 2.463251 3.737243 2.147403 3.104480 9 C 3.639346 3.967361 4.522838 2.543815 2.851785 10 H 4.020647 4.587558 4.736504 2.773218 2.639893 11 H 3.584683 3.845514 4.397044 2.763807 3.132359 12 C 4.920477 5.040185 5.890516 3.887885 4.269517 13 H 5.089622 4.972380 6.128605 4.269333 4.870645 14 C 6.076051 6.296545 6.995380 4.920647 5.089894 15 H 6.296644 6.688996 7.113432 5.040515 4.972824 16 H 6.995353 7.113337 7.957163 5.890590 6.128739 6 7 8 9 10 6 C 0.000000 7 H 1.100751 0.000000 8 H 1.098544 1.760293 0.000000 9 C 1.542904 2.158302 2.174395 0.000000 10 H 2.174409 2.515119 3.080437 1.098544 0.000000 11 H 2.158295 3.059290 2.515021 1.100750 1.760273 12 C 2.543839 2.763756 2.773316 1.508997 2.147414 13 H 2.851440 3.131636 2.639620 2.218160 3.104489 14 C 3.639682 3.585265 4.021041 2.530485 2.652645 15 H 3.967934 3.846598 4.588124 2.796304 2.463246 16 H 4.523020 4.397322 4.736789 3.520163 3.737234 11 12 13 14 15 11 H 0.000000 12 C 2.144533 0.000000 13 H 2.594765 1.091525 0.000000 14 C 3.207137 1.343515 2.101201 0.000000 15 H 3.500984 2.126960 3.083186 1.087855 0.000000 16 H 4.123335 2.125404 2.441113 1.087323 1.851843 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 3.028274 -0.188150 0.153066 2 1 0 3.083481 -1.269941 0.253609 3 1 0 3.948716 0.365976 0.320403 4 6 0 1.886093 0.431545 -0.188331 5 1 0 1.882743 1.519153 -0.280682 6 6 0 0.571229 -0.261898 -0.447732 7 1 0 0.280141 -0.117086 -1.499375 8 1 0 0.685624 -1.345128 -0.305169 9 6 0 -0.571137 0.261775 0.447433 10 1 0 -0.685472 1.345024 0.304968 11 1 0 -0.280077 0.116882 1.499070 12 6 0 -1.886055 -0.431571 0.187943 13 1 0 -1.882578 -1.519261 0.279303 14 6 0 -3.028407 0.188300 -0.152386 15 1 0 -3.083761 1.270172 -0.251977 16 1 0 -3.948797 -0.365797 -0.320107 --------------------------------------------------------------------- Rotational constants (GHZ): 16.7178814 1.3175268 1.2926183 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.7598982966 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.47D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999185 -0.040337 -0.000905 0.000939 Ang= -4.63 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19627039. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611329034 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0106 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 0.005622337 -0.007910834 -0.006488214 2 1 -0.000051178 -0.000259871 0.000413429 3 1 0.000199197 -0.000186087 0.000528109 4 6 -0.003722720 0.007947977 0.007301770 5 1 0.000461734 0.000052293 -0.000156338 6 6 -0.001080176 0.002041957 -0.001853111 7 1 -0.000258505 -0.000325164 0.000031115 8 1 -0.000686995 0.000134091 -0.000330280 9 6 0.001084208 -0.002048826 0.001858180 10 1 0.000687556 -0.000135201 0.000330511 11 1 0.000257494 0.000327911 -0.000028867 12 6 0.003687907 -0.007922034 -0.007279185 13 1 -0.000463978 -0.000049085 0.000158186 14 6 -0.005583578 0.007900736 0.006447960 15 1 0.000051266 0.000257319 -0.000413302 16 1 -0.000204567 0.000174817 -0.000519963 ------------------------------------------------------------------- Cartesian Forces: Max 0.007947977 RMS 0.003391034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011556950 RMS 0.002070773 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 11 12 DE= -9.95D-04 DEPred=-1.46D-03 R= 6.82D-01 TightC=F SS= 1.41D+00 RLast= 4.37D-01 DXNew= 6.0000D-01 1.3100D+00 Trust test= 6.82D-01 RLast= 4.37D-01 DXMaxT set to 6.00D-01 ITU= 1 0 0 -1 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00191 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00239 0.01645 0.02445 0.03813 0.03870 Eigenvalues --- 0.03929 0.05212 0.05294 0.09266 0.09286 Eigenvalues --- 0.12500 0.12825 0.13333 0.15930 0.15999 Eigenvalues --- 0.16000 0.16000 0.16677 0.20351 0.21935 Eigenvalues --- 0.21966 0.22000 0.27683 0.28349 0.28519 Eigenvalues --- 0.28519 0.34767 0.36988 0.37186 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37262 0.53671 RFO step: Lambda=-7.23321770D-04 EMin= 1.91379937D-03 Quartic linear search produced a step of -0.17476. Iteration 1 RMS(Cart)= 0.03389836 RMS(Int)= 0.00044395 Iteration 2 RMS(Cart)= 0.00053898 RMS(Int)= 0.00011544 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00011544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05575 0.00016 0.00076 0.00043 0.00119 2.05694 R2 2.05474 -0.00040 0.00080 -0.00276 -0.00195 2.05279 R3 2.53896 -0.01156 -0.00445 -0.01963 -0.02408 2.51488 R4 2.06269 -0.00009 0.00058 0.00009 0.00068 2.06336 R5 2.85156 -0.00284 0.00008 -0.01235 -0.01227 2.83929 R6 2.08012 -0.00025 0.00100 -0.00216 -0.00116 2.07896 R7 2.07595 -0.00039 0.00057 -0.00161 -0.00104 2.07491 R8 2.91567 0.00154 0.00012 0.00388 0.00400 2.91967 R9 2.07595 -0.00039 0.00057 -0.00161 -0.00104 2.07491 R10 2.08012 -0.00025 0.00099 -0.00215 -0.00116 2.07896 R11 2.85159 -0.00285 0.00008 -0.01238 -0.01230 2.83929 R12 2.06268 -0.00009 0.00059 0.00010 0.00068 2.06337 R13 2.53888 -0.01151 -0.00444 -0.01947 -0.02391 2.51496 R14 2.05575 0.00016 0.00076 0.00043 0.00119 2.05694 R15 2.05474 -0.00039 0.00080 -0.00275 -0.00195 2.05279 A1 2.03711 -0.00010 -0.00058 -0.00619 -0.00671 2.03040 A2 2.12385 -0.00025 -0.00096 0.00219 0.00129 2.12514 A3 2.12197 0.00037 0.00150 0.00406 0.00562 2.12759 A4 2.07566 -0.00005 -0.00192 0.00389 0.00235 2.07800 A5 2.18032 0.00086 0.00122 0.00734 0.00893 2.18926 A6 2.02715 -0.00080 -0.00023 -0.01149 -0.01133 2.01581 A7 1.91156 0.00018 0.00186 -0.00235 -0.00049 1.91107 A8 1.91781 -0.00042 -0.00203 -0.00337 -0.00540 1.91241 A9 1.97083 -0.00023 0.00029 -0.00027 0.00003 1.97085 A10 1.85589 0.00013 -0.00038 0.00275 0.00236 1.85824 A11 1.89004 0.00002 0.00041 0.00171 0.00212 1.89217 A12 1.91398 0.00035 -0.00015 0.00178 0.00163 1.91560 A13 1.91399 0.00035 -0.00015 0.00177 0.00162 1.91562 A14 1.89003 0.00002 0.00041 0.00171 0.00213 1.89216 A15 1.97084 -0.00024 0.00029 -0.00028 0.00002 1.97085 A16 1.85586 0.00013 -0.00038 0.00276 0.00237 1.85823 A17 1.91780 -0.00042 -0.00203 -0.00337 -0.00540 1.91240 A18 1.91157 0.00018 0.00186 -0.00235 -0.00049 1.91109 A19 2.02716 -0.00081 -0.00023 -0.01151 -0.01136 2.01580 A20 2.18033 0.00086 0.00121 0.00735 0.00894 2.18926 A21 2.07564 -0.00005 -0.00192 0.00391 0.00237 2.07801 A22 2.12386 -0.00025 -0.00096 0.00217 0.00128 2.12514 A23 2.12197 0.00037 0.00150 0.00404 0.00561 2.12758 A24 2.03712 -0.00011 -0.00059 -0.00622 -0.00673 2.03038 D1 -3.13695 -0.00039 0.01064 -0.02689 -0.01623 3.13001 D2 0.01656 -0.00042 -0.01177 0.00054 -0.01125 0.00531 D3 -0.01998 0.00035 0.02130 -0.02401 -0.00268 -0.02266 D4 3.13353 0.00032 -0.00110 0.00342 0.00229 3.13582 D5 -2.02194 -0.00018 0.02721 -0.08335 -0.05617 -2.07811 D6 0.01065 -0.00016 0.02664 -0.08333 -0.05671 -0.04605 D7 2.15355 -0.00018 0.02517 -0.08370 -0.05855 2.09500 D8 1.13127 -0.00022 0.00526 -0.05670 -0.05143 1.07984 D9 -3.11932 -0.00019 0.00469 -0.05668 -0.05197 3.11189 D10 -0.97643 -0.00021 0.00322 -0.05705 -0.05381 -1.03024 D11 0.99645 0.00045 0.00251 0.00327 0.00579 1.00224 D12 -1.02176 0.00009 0.00282 -0.00192 0.00090 -1.02087 D13 3.14149 0.00000 -0.00001 0.00003 0.00002 3.14151 D14 -1.12346 0.00036 -0.00032 0.00522 0.00490 -1.11855 D15 3.14151 0.00000 -0.00001 0.00003 0.00001 3.14153 D16 1.02158 -0.00009 -0.00285 0.00198 -0.00087 1.02071 D17 3.14148 0.00000 -0.00001 0.00004 0.00003 3.14151 D18 1.12327 -0.00036 0.00029 -0.00515 -0.00486 1.11840 D19 -0.99666 -0.00045 -0.00254 -0.00320 -0.00574 -1.00241 D20 0.97547 0.00022 -0.00330 0.05801 0.05469 1.03016 D21 -2.15453 0.00018 -0.02527 0.08434 0.05908 -2.09545 D22 3.11839 0.00020 -0.00477 0.05763 0.05283 -3.11196 D23 -0.01161 0.00016 -0.02674 0.08395 0.05723 0.04562 D24 -1.13223 0.00022 -0.00534 0.05766 0.05231 -1.07992 D25 2.02095 0.00018 -0.02731 0.08399 0.05670 2.07766 D26 -0.01648 0.00042 0.01179 -0.00064 0.01118 -0.00530 D27 -3.13382 -0.00030 0.00120 -0.00034 0.00088 -3.13294 D28 3.13700 0.00038 -0.01064 0.02646 0.01580 -3.13039 D29 0.01966 -0.00033 -0.02122 0.02675 0.00550 0.02516 Item Value Threshold Converged? Maximum Force 0.011557 0.000450 NO RMS Force 0.002071 0.000300 NO Maximum Displacement 0.090824 0.001800 NO RMS Displacement 0.033973 0.001200 NO Predicted change in Energy=-4.354091D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.909307 -0.202874 0.010475 2 1 0 -2.530551 0.347354 0.869889 3 1 0 -3.903969 0.065979 -0.333605 4 6 0 -2.187246 -1.144421 -0.592180 5 1 0 -2.614916 -1.676652 -1.444260 6 6 0 -0.804928 -1.573593 -0.189106 7 1 0 -0.106402 -1.388122 -1.018543 8 1 0 -0.459474 -0.958478 0.652253 9 6 0 -0.725868 -3.069209 0.190338 10 1 0 -1.071399 -3.684335 -0.650983 11 1 0 -1.424345 -3.254661 1.019821 12 6 0 0.656479 -3.498409 0.593301 13 1 0 1.084252 -2.966124 1.445297 14 6 0 1.378315 -4.440336 -0.009127 15 1 0 0.999314 -4.990873 -0.868235 16 1 0 2.371954 -4.711006 0.336483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088485 0.000000 3 H 1.086289 1.847660 0.000000 4 C 1.330817 2.116812 2.116380 0.000000 5 H 2.091636 3.075549 2.435564 1.091885 0.000000 6 C 2.519348 2.790928 3.509007 1.502485 2.205015 7 H 3.212471 3.529100 4.123719 2.138010 2.560689 8 H 2.642820 2.458032 3.726388 2.137378 3.091452 9 C 3.607719 3.923209 4.494913 2.540230 2.860005 10 H 3.991992 4.549361 4.710523 2.774840 2.653775 11 H 3.540804 3.771031 4.359695 2.762911 3.158998 12 C 4.890303 5.002354 5.861885 3.877292 4.262919 13 H 5.063870 4.937309 6.102498 4.262935 4.867867 14 C 6.028281 6.242906 6.950876 4.890423 5.063937 15 H 6.242947 6.631567 7.063977 5.002557 4.937462 16 H 6.951349 7.064423 7.915542 5.862529 6.103050 6 7 8 9 10 6 C 0.000000 7 H 1.100137 0.000000 8 H 1.097994 1.760912 0.000000 9 C 1.545023 2.161292 2.177044 0.000000 10 H 2.177055 2.517719 3.082722 1.097994 0.000000 11 H 2.161289 3.062004 2.517646 1.100139 1.760902 12 C 2.540233 2.762849 2.774901 1.502490 2.137375 13 H 2.859968 3.158837 2.653799 2.205014 3.091448 14 C 3.607930 3.541089 3.992271 2.519397 2.642843 15 H 3.923558 3.771606 4.549743 2.790990 2.458068 16 H 4.495796 4.361181 4.711493 3.509039 3.726369 11 12 13 14 15 11 H 0.000000 12 C 2.138027 0.000000 13 H 2.560731 1.091886 0.000000 14 C 3.212392 1.330861 2.091679 0.000000 15 H 3.528925 2.116854 3.075590 1.088486 0.000000 16 H 4.123079 2.116412 2.435623 1.086290 1.847650 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 3.003897 -0.196209 0.151575 2 1 0 3.049482 -1.280622 0.233853 3 1 0 3.927507 0.341134 0.347101 4 6 0 1.880570 0.434381 -0.182444 5 1 0 1.881820 1.524671 -0.241439 6 6 0 0.564219 -0.227730 -0.476195 7 1 0 0.260795 0.000428 -1.508755 8 1 0 0.680182 -1.318112 -0.419545 9 6 0 -0.564124 0.227624 0.475955 10 1 0 -0.680042 1.318016 0.419379 11 1 0 -0.260725 -0.000600 1.508509 12 6 0 -1.880506 -0.434403 0.182129 13 1 0 -1.881785 -1.524701 0.240984 14 6 0 -3.003956 0.196308 -0.151423 15 1 0 -3.049607 1.280757 -0.233209 16 1 0 -3.928223 -0.340806 -0.344460 --------------------------------------------------------------------- Rotational constants (GHZ): 16.5104765 1.3322902 1.3107540 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5930589461 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.41D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999668 -0.025743 -0.000174 0.000588 Ang= -2.95 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19627039. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611652173 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0102 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 -0.001364096 0.002411184 0.001315163 2 1 0.000284453 0.000104744 -0.000087412 3 1 -0.000568966 -0.000259411 0.000066613 4 6 0.000504616 -0.002764176 -0.001462947 5 1 -0.000086283 0.000487441 -0.000410241 6 6 0.000910260 0.001398304 0.000176862 7 1 0.000119643 -0.000479980 0.000111133 8 1 0.000191926 -0.000179187 0.000220556 9 6 -0.000890347 -0.001351184 -0.000226894 10 1 -0.000192099 0.000179556 -0.000220762 11 1 -0.000107098 0.000473171 -0.000106422 12 6 -0.000484731 0.002727290 0.001450059 13 1 0.000079010 -0.000504926 0.000423359 14 6 0.001270103 -0.002488860 -0.001193595 15 1 -0.000279323 -0.000090274 0.000076657 16 1 0.000612934 0.000336307 -0.000132129 ------------------------------------------------------------------- Cartesian Forces: Max 0.002764176 RMS 0.000985509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003076351 RMS 0.000619229 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 13 DE= -3.23D-04 DEPred=-4.35D-04 R= 7.42D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 1.0091D+00 5.9713D-01 Trust test= 7.42D-01 RLast= 1.99D-01 DXMaxT set to 6.00D-01 ITU= 1 1 0 0 -1 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00174 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00238 0.01629 0.02860 0.03775 0.03876 Eigenvalues --- 0.03915 0.05183 0.05288 0.09271 0.09492 Eigenvalues --- 0.12566 0.12822 0.14130 0.15925 0.15999 Eigenvalues --- 0.16000 0.16000 0.16692 0.20551 0.21939 Eigenvalues --- 0.21941 0.22000 0.28022 0.28518 0.28519 Eigenvalues --- 0.28815 0.34766 0.37044 0.37199 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37235 Eigenvalues --- 0.37295 0.61198 RFO step: Lambda=-9.60072224D-05 EMin= 1.73674321D-03 Quartic linear search produced a step of -0.18436. Iteration 1 RMS(Cart)= 0.02136604 RMS(Int)= 0.00018372 Iteration 2 RMS(Cart)= 0.00025341 RMS(Int)= 0.00001623 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05694 0.00008 -0.00022 0.00012 -0.00010 2.05684 R2 2.05279 0.00044 0.00036 0.00091 0.00127 2.05406 R3 2.51488 0.00308 0.00444 0.00107 0.00551 2.52039 R4 2.06336 0.00012 -0.00012 0.00004 -0.00009 2.06328 R5 2.83929 0.00129 0.00226 0.00149 0.00376 2.84304 R6 2.07896 -0.00009 0.00021 -0.00034 -0.00012 2.07884 R7 2.07491 0.00013 0.00019 0.00014 0.00033 2.07524 R8 2.91967 0.00070 -0.00074 0.00428 0.00354 2.92321 R9 2.07491 0.00013 0.00019 0.00014 0.00033 2.07524 R10 2.07896 -0.00009 0.00021 -0.00034 -0.00013 2.07883 R11 2.83929 0.00128 0.00227 0.00147 0.00374 2.84303 R12 2.06337 0.00012 -0.00013 0.00004 -0.00009 2.06328 R13 2.51496 0.00302 0.00441 0.00096 0.00537 2.52033 R14 2.05694 0.00008 -0.00022 0.00012 -0.00010 2.05684 R15 2.05279 0.00044 0.00036 0.00091 0.00127 2.05406 A1 2.03040 0.00019 0.00124 0.00191 0.00314 2.03354 A2 2.12514 -0.00020 -0.00024 -0.00179 -0.00204 2.12310 A3 2.12759 0.00001 -0.00104 -0.00020 -0.00125 2.12634 A4 2.07800 -0.00017 -0.00043 -0.00057 -0.00100 2.07700 A5 2.18926 -0.00028 -0.00165 -0.00192 -0.00357 2.18568 A6 2.01581 0.00045 0.00209 0.00254 0.00463 2.02044 A7 1.91107 0.00038 0.00009 0.00380 0.00388 1.91495 A8 1.91241 0.00032 0.00100 0.00096 0.00195 1.91436 A9 1.97085 -0.00037 0.00000 -0.00287 -0.00288 1.96797 A10 1.85824 0.00006 -0.00043 0.00275 0.00230 1.86055 A11 1.89217 -0.00026 -0.00039 -0.00312 -0.00351 1.88866 A12 1.91560 -0.00011 -0.00030 -0.00120 -0.00149 1.91411 A13 1.91562 -0.00012 -0.00030 -0.00117 -0.00147 1.91415 A14 1.89216 -0.00025 -0.00039 -0.00312 -0.00351 1.88866 A15 1.97085 -0.00035 0.00000 -0.00278 -0.00279 1.96807 A16 1.85823 0.00006 -0.00044 0.00276 0.00231 1.86054 A17 1.91240 0.00032 0.00100 0.00098 0.00197 1.91437 A18 1.91109 0.00036 0.00009 0.00365 0.00373 1.91482 A19 2.01580 0.00046 0.00209 0.00253 0.00463 2.02043 A20 2.18926 -0.00029 -0.00165 -0.00196 -0.00360 2.18566 A21 2.07801 -0.00017 -0.00044 -0.00058 -0.00102 2.07699 A22 2.12514 -0.00020 -0.00024 -0.00168 -0.00199 2.12315 A23 2.12758 0.00001 -0.00103 -0.00007 -0.00118 2.12640 A24 2.03038 0.00020 0.00124 0.00205 0.00321 2.03360 D1 3.13001 0.00026 0.00299 0.01171 0.01470 -3.13848 D2 0.00531 0.00015 0.00207 0.00754 0.00962 0.01492 D3 -0.02266 0.00045 0.00049 0.00269 0.00318 -0.01948 D4 3.13582 0.00034 -0.00042 -0.00148 -0.00190 3.13392 D5 -2.07811 -0.00025 0.01036 -0.04963 -0.03928 -2.11739 D6 -0.04605 0.00022 0.01045 -0.04359 -0.03313 -0.07918 D7 2.09500 0.00005 0.01079 -0.04642 -0.03562 2.05938 D8 1.07984 -0.00035 0.00948 -0.05364 -0.04417 1.03567 D9 3.11189 0.00012 0.00958 -0.04760 -0.03801 3.07388 D10 -1.03024 -0.00005 0.00992 -0.05043 -0.04051 -1.07075 D11 1.00224 -0.00007 -0.00107 0.00177 0.00070 1.00294 D12 -1.02087 0.00006 -0.00017 0.00086 0.00070 -1.02017 D13 3.14151 0.00001 0.00000 0.00024 0.00024 -3.14144 D14 -1.11855 -0.00014 -0.00090 0.00101 0.00010 -1.11845 D15 3.14153 0.00000 0.00000 0.00011 0.00010 -3.14156 D16 1.02071 -0.00006 0.00016 -0.00052 -0.00036 1.02035 D17 3.14151 0.00000 -0.00001 0.00013 0.00013 -3.14155 D18 1.11840 0.00013 0.00090 -0.00077 0.00013 1.11853 D19 -1.00241 0.00008 0.00106 -0.00140 -0.00034 -1.00274 D20 1.03016 0.00004 -0.01008 0.04807 0.03798 1.06814 D21 -2.09545 -0.00005 -0.01089 0.04854 0.03765 -2.05780 D22 -3.11196 -0.00012 -0.00974 0.04534 0.03560 -3.07636 D23 0.04562 -0.00021 -0.01055 0.04582 0.03527 0.08088 D24 -1.07992 0.00034 -0.00964 0.05132 0.04168 -1.03824 D25 2.07766 0.00025 -0.01045 0.05179 0.04135 2.11901 D26 -0.00530 -0.00014 -0.00206 -0.00499 -0.00705 -0.01235 D27 -3.13294 -0.00044 -0.00016 -0.03085 -0.03101 3.11923 D28 -3.13039 -0.00024 -0.00291 -0.00452 -0.00744 -3.13783 D29 0.02516 -0.00054 -0.00101 -0.03039 -0.03140 -0.00624 Item Value Threshold Converged? Maximum Force 0.003076 0.000450 NO RMS Force 0.000619 0.000300 NO Maximum Displacement 0.051958 0.001800 NO RMS Displacement 0.021396 0.001200 NO Predicted change in Energy=-6.528505D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.909080 -0.212734 0.015346 2 1 0 -2.528615 0.326604 0.880821 3 1 0 -3.902475 0.062338 -0.329599 4 6 0 -2.182486 -1.144356 -0.603509 5 1 0 -2.605628 -1.656809 -1.469798 6 6 0 -0.799610 -1.577136 -0.198796 7 1 0 -0.100786 -1.414197 -1.032616 8 1 0 -0.445767 -0.954139 0.633455 9 6 0 -0.733260 -3.069459 0.203031 10 1 0 -1.087055 -3.692494 -0.629213 11 1 0 -1.432112 -3.232406 1.036825 12 6 0 0.649521 -3.502314 0.607965 13 1 0 1.073540 -2.988119 1.472792 14 6 0 1.376816 -4.432726 -0.011819 15 1 0 0.998037 -4.969276 -0.879764 16 1 0 2.380870 -4.688536 0.316698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088433 0.000000 3 H 1.086962 1.849985 0.000000 4 C 1.333731 2.118198 2.118844 0.000000 5 H 2.093582 3.076568 2.436664 1.091840 0.000000 6 C 2.521371 2.789132 3.511803 1.504473 2.209863 7 H 3.229280 3.547673 4.138506 2.142528 2.554256 8 H 2.645685 2.457590 3.729548 2.140667 3.095548 9 C 3.595872 3.900762 4.487290 2.541021 2.880920 10 H 3.980447 4.528956 4.702672 2.773741 2.675194 11 H 3.513299 3.727359 4.338796 2.759296 3.184777 12 C 4.882230 4.983534 5.857170 3.879162 4.280068 13 H 5.068349 4.930855 6.108570 4.279275 4.895661 14 C 6.014813 6.220966 6.941002 4.881814 5.068657 15 H 6.220247 6.601763 7.045200 4.982174 4.930211 16 H 6.935934 7.040803 7.903729 5.850830 6.103122 6 7 8 9 10 6 C 0.000000 7 H 1.100073 0.000000 8 H 1.098168 1.762515 0.000000 9 C 1.546899 2.160264 2.177728 0.000000 10 H 2.177756 2.515173 3.082883 1.098168 0.000000 11 H 2.160263 3.059559 2.515171 1.100071 1.762506 12 C 2.541093 2.759474 2.773716 1.504466 2.140672 13 H 2.879890 3.183291 2.673921 2.209850 3.095600 14 C 3.595300 3.512385 3.979794 2.521325 2.645709 15 H 3.898957 3.724159 4.527221 2.789111 2.457755 16 H 4.479062 4.324414 4.694245 3.511714 3.730060 11 12 13 14 15 11 H 0.000000 12 C 2.142421 0.000000 13 H 2.555002 1.091840 0.000000 14 C 3.229628 1.333701 2.093547 0.000000 15 H 3.549036 2.118202 3.076557 1.088433 0.000000 16 H 4.144602 2.118851 2.436613 1.086962 1.850017 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 2.996502 -0.207037 0.149534 2 1 0 3.030747 -1.293968 0.195306 3 1 0 3.924633 0.317071 0.362538 4 6 0 1.879334 0.444766 -0.175924 5 1 0 1.894322 1.535922 -0.211544 6 6 0 0.558674 -0.201805 -0.494110 7 1 0 0.240107 0.083952 -1.507529 8 1 0 0.672792 -1.294022 -0.497368 9 6 0 -0.559196 0.201980 0.495949 10 1 0 -0.673375 1.294192 0.499201 11 1 0 -0.240612 -0.083742 1.509371 12 6 0 -1.879857 -0.444688 0.177995 13 1 0 -1.894142 -1.535927 0.211283 14 6 0 -2.996611 0.206956 -0.149082 15 1 0 -3.029921 1.293741 -0.198831 16 1 0 -3.917630 -0.318253 -0.388594 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2141725 1.3360474 1.3159451 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5026348861 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.46D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999787 -0.020615 -0.000310 0.000556 Ang= -2.36 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19627039. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611689208 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0103 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 0.000400664 0.000470105 -0.000899486 2 1 -0.000082180 -0.000090983 0.000143590 3 1 -0.000171033 -0.000372527 0.000432279 4 6 -0.000000141 0.000117972 0.000216926 5 1 0.000014426 0.000001598 0.000003887 6 6 0.000179158 0.000537248 -0.000169492 7 1 -0.000147182 -0.000045552 0.000162029 8 1 -0.000047603 -0.000187944 0.000005631 9 6 -0.000351664 -0.001060753 0.000651279 10 1 0.000048405 0.000191901 -0.000010236 11 1 0.000028498 0.000120558 -0.000204754 12 6 0.000039381 -0.000038409 -0.000315346 13 1 0.000044848 0.000109774 -0.000091018 14 6 0.000355361 0.000808382 -0.000227116 15 1 -0.000032475 -0.000116671 0.000037693 16 1 -0.000278464 -0.000444699 0.000264135 ------------------------------------------------------------------- Cartesian Forces: Max 0.001060753 RMS 0.000328072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000567007 RMS 0.000167477 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= -3.70D-05 DEPred=-6.53D-05 R= 5.67D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 1.0091D+00 4.2889D-01 Trust test= 5.67D-01 RLast= 1.43D-01 DXMaxT set to 6.00D-01 ITU= 1 1 1 0 0 -1 0 -1 0 1 1 0 1 0 Eigenvalues --- 0.00076 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00894 0.01638 0.02852 0.03721 0.03903 Eigenvalues --- 0.03951 0.05136 0.05304 0.09072 0.09242 Eigenvalues --- 0.12536 0.12807 0.14096 0.15930 0.15999 Eigenvalues --- 0.16000 0.16000 0.16687 0.20579 0.21720 Eigenvalues --- 0.21976 0.22002 0.27627 0.28497 0.28519 Eigenvalues --- 0.28568 0.34842 0.37022 0.37167 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.37338 0.61463 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-1.53054862D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.73412 0.26588 Iteration 1 RMS(Cart)= 0.06173524 RMS(Int)= 0.00278473 Iteration 2 RMS(Cart)= 0.00312831 RMS(Int)= 0.00085613 Iteration 3 RMS(Cart)= 0.00000968 RMS(Int)= 0.00085610 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05684 0.00004 0.00003 0.00027 0.00030 2.05714 R2 2.05406 -0.00007 -0.00034 0.00231 0.00197 2.05603 R3 2.52039 -0.00023 -0.00146 0.00447 0.00301 2.52339 R4 2.06328 -0.00001 0.00002 0.00004 0.00006 2.06334 R5 2.84304 -0.00008 -0.00100 0.00473 0.00373 2.84677 R6 2.07884 -0.00022 0.00003 -0.00106 -0.00103 2.07780 R7 2.07524 -0.00012 -0.00009 0.00023 0.00015 2.07538 R8 2.92321 0.00042 -0.00094 0.01098 0.01004 2.93325 R9 2.07524 -0.00012 -0.00009 0.00024 0.00015 2.07539 R10 2.07883 -0.00019 0.00003 -0.00102 -0.00099 2.07785 R11 2.84303 -0.00006 -0.00099 0.00472 0.00373 2.84676 R12 2.06328 0.00000 0.00002 0.00005 0.00007 2.06335 R13 2.52033 -0.00018 -0.00143 0.00429 0.00286 2.52319 R14 2.05684 0.00004 0.00003 0.00027 0.00029 2.05713 R15 2.05406 -0.00007 -0.00034 0.00231 0.00197 2.05603 A1 2.03354 -0.00008 -0.00083 0.00598 0.00161 2.03515 A2 2.12310 -0.00001 0.00054 -0.00347 -0.00644 2.11666 A3 2.12634 0.00010 0.00033 0.00038 -0.00279 2.12355 A4 2.07700 -0.00004 0.00027 -0.00184 -0.00160 2.07540 A5 2.18568 0.00011 0.00095 -0.00516 -0.00424 2.18144 A6 2.02044 -0.00007 -0.00123 0.00688 0.00562 2.02607 A7 1.91495 0.00003 -0.00103 0.00952 0.00845 1.92340 A8 1.91436 0.00010 -0.00052 0.00328 0.00273 1.91709 A9 1.96797 -0.00010 0.00077 -0.00741 -0.00665 1.96133 A10 1.86055 0.00003 -0.00061 0.00686 0.00621 1.86676 A11 1.88866 0.00001 0.00093 -0.00792 -0.00697 1.88169 A12 1.91411 -0.00006 0.00040 -0.00363 -0.00323 1.91088 A13 1.91415 0.00000 0.00039 -0.00381 -0.00343 1.91072 A14 1.88866 0.00000 0.00093 -0.00796 -0.00701 1.88165 A15 1.96807 -0.00034 0.00074 -0.00797 -0.00724 1.96083 A16 1.86054 -0.00001 -0.00061 0.00692 0.00626 1.86680 A17 1.91437 0.00014 -0.00053 0.00318 0.00262 1.91699 A18 1.91482 0.00022 -0.00099 0.01039 0.00936 1.92418 A19 2.02043 -0.00008 -0.00123 0.00703 0.00572 2.02615 A20 2.18566 0.00015 0.00096 -0.00500 -0.00412 2.18154 A21 2.07699 -0.00006 0.00027 -0.00172 -0.00153 2.07546 A22 2.12315 -0.00002 0.00053 -0.00417 -0.00567 2.11748 A23 2.12640 0.00010 0.00031 -0.00024 -0.00196 2.12444 A24 2.03360 -0.00008 -0.00085 0.00536 0.00246 2.03605 D1 -3.13848 -0.00021 -0.00391 -0.01949 -0.02318 3.12152 D2 0.01492 -0.00011 -0.00256 -0.00644 -0.00882 0.00610 D3 -0.01948 0.00047 -0.00085 0.13910 0.13807 0.11859 D4 3.13392 0.00057 0.00051 0.15215 0.15244 -2.99683 D5 -2.11739 -0.00005 0.01044 -0.11455 -0.10414 -2.22153 D6 -0.07918 0.00005 0.00881 -0.09879 -0.08998 -0.16916 D7 2.05938 -0.00003 0.00947 -0.10620 -0.09674 1.96264 D8 1.03567 0.00004 0.01174 -0.10182 -0.09010 0.94557 D9 3.07388 0.00015 0.01011 -0.08607 -0.07593 2.99794 D10 -1.07075 0.00007 0.01077 -0.09348 -0.08269 -1.15344 D11 1.00294 0.00000 -0.00019 0.00340 0.00321 1.00615 D12 -1.02017 0.00001 -0.00019 0.00166 0.00148 -1.01868 D13 -3.14144 -0.00005 -0.00006 -0.00079 -0.00085 3.14090 D14 -1.11845 0.00002 -0.00003 0.00167 0.00163 -1.11683 D15 -3.14156 0.00003 -0.00003 -0.00008 -0.00010 3.14153 D16 1.02035 -0.00003 0.00010 -0.00252 -0.00244 1.01792 D17 -3.14155 0.00001 -0.00003 -0.00013 -0.00017 3.14147 D18 1.11853 0.00002 -0.00003 -0.00188 -0.00190 1.11664 D19 -1.00274 -0.00004 0.00009 -0.00432 -0.00423 -1.00697 D20 1.06814 0.00004 -0.01010 0.11737 0.10728 1.17543 D21 -2.05780 -0.00003 -0.01001 0.09322 0.08319 -1.97461 D22 -3.07636 -0.00010 -0.00946 0.10926 0.09979 -2.97657 D23 0.08088 -0.00017 -0.00938 0.08511 0.07569 0.15658 D24 -1.03824 0.00011 -0.01108 0.12553 0.11450 -0.92374 D25 2.11901 0.00003 -0.01099 0.10138 0.09040 2.20941 D26 -0.01235 -0.00007 0.00187 -0.03666 -0.03472 -0.04707 D27 3.11923 0.00053 0.00825 0.08045 0.08858 -3.07537 D28 -3.13783 -0.00014 0.00198 -0.06160 -0.05950 3.08586 D29 -0.00624 0.00046 0.00835 0.05551 0.06379 0.05755 Item Value Threshold Converged? Maximum Force 0.000567 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.200710 0.001800 NO RMS Displacement 0.062134 0.001200 NO Predicted change in Energy=-1.124748D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.897944 -0.227945 0.014005 2 1 0 -2.529015 0.257588 0.915769 3 1 0 -3.937790 -0.043873 -0.247893 4 6 0 -2.157173 -1.123223 -0.643886 5 1 0 -2.572794 -1.600714 -1.533519 6 6 0 -0.775672 -1.566447 -0.238435 7 1 0 -0.079298 -1.458593 -1.082467 8 1 0 -0.400688 -0.924865 0.570209 9 6 0 -0.741331 -3.049334 0.218978 10 1 0 -1.116458 -3.690765 -0.589720 11 1 0 -1.437677 -3.157135 1.063069 12 6 0 0.640610 -3.492146 0.623357 13 1 0 1.048344 -3.030123 1.524736 14 6 0 1.375928 -4.396768 -0.027614 15 1 0 0.988145 -4.919216 -0.900366 16 1 0 2.344723 -4.722201 0.345594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088590 0.000000 3 H 1.088004 1.851927 0.000000 4 C 1.335321 2.115993 2.119529 0.000000 5 H 2.094050 3.074770 2.437170 1.091872 0.000000 6 C 2.521776 2.780918 3.509603 1.506448 2.215415 7 H 3.265197 3.597129 4.193555 2.149975 2.537945 8 H 2.651669 2.459143 3.735843 2.144437 3.098464 9 C 3.557138 3.823227 4.412269 2.541466 2.919589 10 H 3.940723 4.455480 4.623481 2.770974 2.716613 11 H 3.437015 3.587903 4.202569 2.751030 3.233142 12 C 4.852595 4.918590 5.797534 3.878826 4.307620 13 H 5.070276 4.896670 6.076301 4.314455 4.950633 14 C 5.970494 6.148299 6.872540 4.855789 5.067353 15 H 6.160016 6.516753 6.961288 4.936434 4.908526 16 H 6.913309 6.991189 7.855504 5.847972 6.120189 6 7 8 9 10 6 C 0.000000 7 H 1.099527 0.000000 8 H 1.098246 1.766208 0.000000 9 C 1.552211 2.159283 2.180084 0.000000 10 H 2.179969 2.510198 3.083498 1.098247 0.000000 11 H 2.159271 3.055088 2.510236 1.099550 1.766254 12 C 2.541034 2.750171 2.770930 1.506441 2.144362 13 H 2.928848 3.246350 2.728173 2.215470 3.097375 14 C 3.561537 3.444310 3.945613 2.521739 2.650734 15 H 3.845812 3.626088 4.477308 2.782171 2.456613 16 H 4.476241 4.308872 4.691215 3.512583 3.730743 11 12 13 14 15 11 H 0.000000 12 C 2.150548 0.000000 13 H 2.531712 1.091877 0.000000 14 C 3.262308 1.335214 2.093996 0.000000 15 H 3.583940 2.116375 3.074640 1.088588 0.000000 16 H 4.155809 2.119950 2.436001 1.088005 1.852440 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 2.973568 -0.233879 0.134752 2 1 0 2.970721 -1.322069 0.105372 3 1 0 3.867251 0.240417 0.534908 4 6 0 1.877754 0.470414 -0.158923 5 1 0 1.918573 1.559863 -0.098744 6 6 0 0.547841 -0.122269 -0.545500 7 1 0 0.195062 0.319339 -1.488628 8 1 0 0.656683 -1.201397 -0.718068 9 6 0 -0.543439 0.122473 0.530869 10 1 0 -0.652070 1.201627 0.703410 11 1 0 -0.190647 -0.319217 1.473980 12 6 0 -1.873290 -0.469626 0.143211 13 1 0 -1.920177 -1.559758 0.103085 14 6 0 -2.972263 0.234623 -0.138016 15 1 0 -2.983956 1.320366 -0.060235 16 1 0 -3.922465 -0.249592 -0.353433 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5700651 1.3501933 1.3328081 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.6218811819 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.55D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998156 -0.060677 -0.000766 0.001315 Ang= -6.96 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19627039. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610649428 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0104 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 -0.002073875 -0.007241915 0.003608733 2 1 0.000018307 0.001164571 -0.000617311 3 1 0.002162887 0.003896657 -0.002647937 4 6 0.000388892 0.001762286 0.000866199 5 1 -0.000139499 -0.001280687 0.000925777 6 6 -0.000025405 0.000735368 -0.002230593 7 1 0.000024712 0.000574496 0.000384569 8 1 -0.000136543 -0.000223993 -0.000237040 9 6 0.001056566 0.002752492 -0.000830550 10 1 0.000150682 0.000217919 0.000273322 11 1 0.000723494 -0.001025951 -0.000088393 12 6 -0.000749136 -0.002332517 -0.000105136 13 1 0.000012565 0.000976386 -0.000766353 14 6 -0.003248758 -0.003262523 0.004778106 15 1 0.001196491 0.001111250 -0.001146386 16 1 0.000638620 0.002176161 -0.002167008 ------------------------------------------------------------------- Cartesian Forces: Max 0.007241915 RMS 0.001976626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004710886 RMS 0.001110798 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 12 13 15 14 DE= 1.04D-03 DEPred=-1.12D-04 R=-9.24D+00 Trust test=-9.24D+00 RLast= 4.06D-01 DXMaxT set to 3.00D-01 ITU= -1 1 1 1 0 0 -1 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.91129. Iteration 1 RMS(Cart)= 0.05697190 RMS(Int)= 0.00221270 Iteration 2 RMS(Cart)= 0.00258529 RMS(Int)= 0.00006955 Iteration 3 RMS(Cart)= 0.00000671 RMS(Int)= 0.00006932 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05714 0.00001 -0.00027 0.00000 -0.00027 2.05687 R2 2.05603 -0.00077 -0.00179 0.00000 -0.00179 2.05424 R3 2.52339 -0.00135 -0.00274 0.00000 -0.00274 2.52065 R4 2.06334 -0.00014 -0.00006 0.00000 -0.00006 2.06328 R5 2.84677 -0.00140 -0.00340 0.00000 -0.00340 2.84337 R6 2.07780 -0.00022 0.00094 0.00000 0.00094 2.07875 R7 2.07538 -0.00035 -0.00013 0.00000 -0.00013 2.07525 R8 2.93325 -0.00062 -0.00915 0.00000 -0.00915 2.92411 R9 2.07539 -0.00038 -0.00014 0.00000 -0.00014 2.07525 R10 2.07785 -0.00043 0.00090 0.00000 0.00090 2.07875 R11 2.84676 -0.00142 -0.00340 0.00000 -0.00340 2.84336 R12 2.06335 -0.00021 -0.00006 0.00000 -0.00006 2.06328 R13 2.52319 -0.00151 -0.00261 0.00000 -0.00261 2.52058 R14 2.05713 -0.00004 -0.00027 0.00000 -0.00027 2.05687 R15 2.05603 -0.00082 -0.00180 0.00000 -0.00180 2.05424 A1 2.03515 -0.00057 -0.00147 0.00000 -0.00118 2.03397 A2 2.11666 0.00054 0.00587 0.00000 0.00615 2.12281 A3 2.12355 0.00067 0.00254 0.00000 0.00283 2.12638 A4 2.07540 0.00012 0.00146 0.00000 0.00146 2.07686 A5 2.18144 0.00069 0.00386 0.00000 0.00387 2.18531 A6 2.02607 -0.00080 -0.00512 0.00000 -0.00512 2.02094 A7 1.92340 0.00018 -0.00770 0.00000 -0.00770 1.91571 A8 1.91709 0.00013 -0.00249 0.00000 -0.00248 1.91460 A9 1.96133 -0.00071 0.00606 0.00000 0.00606 1.96738 A10 1.86676 -0.00028 -0.00566 0.00000 -0.00566 1.86110 A11 1.88169 0.00052 0.00635 0.00000 0.00635 1.88804 A12 1.91088 0.00018 0.00294 0.00000 0.00294 1.91382 A13 1.91072 -0.00022 0.00312 0.00000 0.00312 1.91384 A14 1.88165 0.00054 0.00639 0.00000 0.00638 1.88803 A15 1.96083 0.00093 0.00660 0.00000 0.00660 1.96742 A16 1.86680 -0.00002 -0.00571 0.00000 -0.00570 1.86110 A17 1.91699 -0.00020 -0.00239 0.00000 -0.00238 1.91461 A18 1.92418 -0.00105 -0.00853 0.00000 -0.00853 1.91565 A19 2.02615 -0.00069 -0.00521 0.00000 -0.00521 2.02095 A20 2.18154 0.00049 0.00376 0.00000 0.00376 2.18530 A21 2.07546 0.00020 0.00139 0.00000 0.00140 2.07686 A22 2.11748 0.00062 0.00517 0.00000 0.00533 2.12281 A23 2.12444 0.00033 0.00179 0.00000 0.00195 2.12639 A24 2.03605 -0.00055 -0.00224 0.00000 -0.00207 2.03398 D1 3.12152 0.00132 0.02113 0.00000 0.02113 -3.14053 D2 0.00610 0.00086 0.00804 0.00000 0.00804 0.01414 D3 0.11859 -0.00426 -0.12582 0.00000 -0.12582 -0.00723 D4 -2.99683 -0.00471 -0.13891 0.00000 -0.13891 -3.13574 D5 -2.22153 0.00053 0.09490 0.00000 0.09491 -2.12662 D6 -0.16916 0.00038 0.08200 0.00000 0.08200 -0.08716 D7 1.96264 0.00022 0.08815 0.00000 0.08815 2.05080 D8 0.94557 0.00008 0.08210 0.00000 0.08211 1.02768 D9 2.99794 -0.00007 0.06920 0.00000 0.06920 3.06714 D10 -1.15344 -0.00023 0.07536 0.00000 0.07535 -1.07809 D11 1.00615 0.00010 -0.00293 0.00000 -0.00293 1.00322 D12 -1.01868 -0.00005 -0.00135 0.00000 -0.00135 -1.02003 D13 3.14090 0.00031 0.00077 0.00000 0.00077 -3.14152 D14 -1.11683 -0.00004 -0.00148 0.00000 -0.00148 -1.11831 D15 3.14153 -0.00019 0.00009 0.00000 0.00009 -3.14157 D16 1.01792 0.00018 0.00222 0.00000 0.00222 1.02014 D17 3.14147 -0.00009 0.00015 0.00000 0.00015 -3.14156 D18 1.11664 -0.00024 0.00173 0.00000 0.00173 1.11836 D19 -1.00697 0.00013 0.00385 0.00000 0.00385 -1.00312 D20 1.17543 -0.00059 -0.09777 0.00000 -0.09777 1.07766 D21 -1.97461 0.00031 -0.07581 0.00000 -0.07580 -2.05041 D22 -2.97657 -0.00039 -0.09094 0.00000 -0.09094 -3.06751 D23 0.15658 0.00051 -0.06898 0.00000 -0.06898 0.08760 D24 -0.92374 -0.00117 -0.10434 0.00000 -0.10435 -1.02809 D25 2.20941 -0.00027 -0.08238 0.00000 -0.08238 2.12702 D26 -0.04707 0.00125 0.03164 0.00000 0.03164 -0.01543 D27 -3.07537 -0.00311 -0.08072 0.00000 -0.08072 3.12709 D28 3.08586 0.00217 0.05422 0.00000 0.05422 3.14008 D29 0.05755 -0.00219 -0.05813 0.00000 -0.05814 -0.00058 Item Value Threshold Converged? Maximum Force 0.004711 0.000450 NO RMS Force 0.001111 0.000300 NO Maximum Displacement 0.183891 0.001800 NO RMS Displacement 0.056664 0.001200 NO Predicted change in Energy=-4.174823D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908050 -0.214014 0.015245 2 1 0 -2.528854 0.320817 0.884086 3 1 0 -3.906190 0.053438 -0.322206 4 6 0 -2.180216 -1.142504 -0.607150 5 1 0 -2.602704 -1.651904 -1.475561 6 6 0 -0.797453 -1.576192 -0.202368 7 1 0 -0.098783 -1.418134 -1.037192 8 1 0 -0.441746 -0.951482 0.627811 9 6 0 -0.733958 -3.067788 0.204405 10 1 0 -1.089634 -3.692518 -0.625772 11 1 0 -1.432650 -3.225847 1.039211 12 6 0 0.648758 -3.501501 0.609296 13 1 0 1.071349 -2.991826 1.477495 14 6 0 1.376766 -4.429678 -0.013285 15 1 0 0.997324 -4.965062 -0.881677 16 1 0 2.377951 -4.691564 0.319480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088447 0.000000 3 H 1.087055 1.850321 0.000000 4 C 1.333872 2.118170 2.119070 0.000000 5 H 2.093625 3.076526 2.436697 1.091843 0.000000 6 C 2.521409 2.788687 3.512022 1.504648 2.210358 7 H 3.232571 3.552535 4.144042 2.143192 2.552731 8 H 2.646082 2.457731 3.730251 2.141003 3.095885 9 C 3.592560 3.894388 4.481342 2.541063 2.884306 10 H 3.977126 4.523039 4.696523 2.773497 2.678736 11 H 3.506629 3.715448 4.327305 2.758564 3.189106 12 C 4.879688 4.978237 5.852593 3.879136 4.282481 13 H 5.068534 4.928205 6.106428 4.282337 4.900469 14 C 6.011014 6.215010 6.935661 4.879581 5.068576 15 H 6.215213 6.594874 7.038664 4.978360 4.928479 16 H 6.934178 7.037008 7.900458 5.850757 6.104804 6 7 8 9 10 6 C 0.000000 7 H 1.100025 0.000000 8 H 1.098175 1.762845 0.000000 9 C 1.547370 2.160177 2.177937 0.000000 10 H 2.177952 2.514731 3.082938 1.098175 0.000000 11 H 2.160175 3.059163 2.514732 1.100025 1.762842 12 C 2.541090 2.758651 2.773471 1.504642 2.141001 13 H 2.884161 3.188945 2.678512 2.210353 3.095893 14 C 3.592404 3.506427 3.976914 2.521367 2.646068 15 H 3.894499 3.715687 4.523085 2.788648 2.457691 16 H 4.478958 4.323206 4.694036 3.511961 3.730381 11 12 13 14 15 11 H 0.000000 12 C 2.143146 0.000000 13 H 2.552817 1.091843 0.000000 14 C 3.232612 1.333835 2.093591 0.000000 15 H 3.552387 2.118138 3.076496 1.088447 0.000000 16 H 4.145723 2.119045 2.436661 1.087055 1.850327 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 2.994526 -0.209254 0.148645 2 1 0 3.025853 -1.296489 0.189340 3 1 0 3.920340 0.312232 0.378010 4 6 0 1.879185 0.446755 -0.175207 5 1 0 1.896420 1.538087 -0.203816 6 6 0 0.557724 -0.195839 -0.498905 7 1 0 0.236066 0.102844 -1.507557 8 1 0 0.671450 -1.287979 -0.515753 9 6 0 -0.557851 0.195912 0.499282 10 1 0 -0.671614 1.288049 0.516123 11 1 0 -0.236176 -0.102747 1.507936 12 6 0 -1.879305 -0.446735 0.175692 13 1 0 -1.896405 -1.538078 0.203965 14 6 0 -2.994537 0.209196 -0.148542 15 1 0 -3.026109 1.296450 -0.188524 16 1 0 -3.918276 -0.312570 -0.385511 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1567177 1.3371816 1.3173934 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5105891106 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.47D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004700 -0.000065 0.000115 Ang= -0.54 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998431 0.055984 0.000700 -0.001201 Ang= 6.42 deg. Keep R1 ints in memory in canonical form, NReq=19627039. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611698424 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0103 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 0.000134396 -0.000201472 -0.000507206 2 1 -0.000070642 0.000007371 0.000059032 3 1 0.000095422 -0.000022042 0.000166081 4 6 0.000023297 0.000295209 0.000290803 5 1 -0.000000218 -0.000107772 0.000093663 6 6 0.000162849 0.000549502 -0.000360692 7 1 -0.000130124 0.000005757 0.000182958 8 1 -0.000061042 -0.000191007 -0.000017952 9 6 -0.000222941 -0.000720311 0.000518321 10 1 0.000061639 0.000193215 0.000014478 11 1 0.000092732 0.000019101 -0.000195550 12 6 -0.000031939 -0.000258366 -0.000297993 13 1 0.000040544 0.000184361 -0.000155537 14 6 0.000054977 0.000465097 0.000239367 15 1 0.000074043 -0.000003662 -0.000063403 16 1 -0.000222993 -0.000214982 0.000033630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720311 RMS 0.000234040 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 0.000368320 RMS 0.000122906 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 12 13 15 14 16 ITU= 0 -1 1 1 1 0 0 -1 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00200 0.00237 0.00237 0.00237 0.00261 Eigenvalues --- 0.01635 0.02767 0.03594 0.03713 0.03952 Eigenvalues --- 0.04060 0.05131 0.05308 0.09034 0.09259 Eigenvalues --- 0.12554 0.12823 0.14165 0.15932 0.15999 Eigenvalues --- 0.16000 0.16000 0.16665 0.20583 0.21625 Eigenvalues --- 0.21998 0.22082 0.27536 0.28509 0.28519 Eigenvalues --- 0.28663 0.34867 0.36995 0.37182 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37232 0.37232 Eigenvalues --- 0.37354 0.61708 RFO step: Lambda=-1.93162699D-05 EMin= 2.00156719D-03 Quartic linear search produced a step of 0.01905. Iteration 1 RMS(Cart)= 0.01079840 RMS(Int)= 0.00006028 Iteration 2 RMS(Cart)= 0.00007123 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05687 0.00003 0.00000 0.00007 0.00007 2.05694 R2 2.05424 -0.00014 0.00000 -0.00034 -0.00033 2.05390 R3 2.52065 -0.00037 0.00001 -0.00078 -0.00077 2.51988 R4 2.06328 -0.00002 0.00000 -0.00002 -0.00002 2.06327 R5 2.84337 -0.00020 0.00001 -0.00042 -0.00041 2.84296 R6 2.07875 -0.00022 0.00000 -0.00046 -0.00046 2.07828 R7 2.07525 -0.00014 0.00000 -0.00032 -0.00032 2.07493 R8 2.92411 0.00033 0.00002 0.00060 0.00062 2.92473 R9 2.07525 -0.00014 0.00000 -0.00032 -0.00032 2.07493 R10 2.07875 -0.00021 0.00000 -0.00046 -0.00046 2.07829 R11 2.84336 -0.00019 0.00001 -0.00040 -0.00039 2.84297 R12 2.06328 -0.00002 0.00000 -0.00002 -0.00002 2.06327 R13 2.52058 -0.00032 0.00000 -0.00068 -0.00067 2.51991 R14 2.05687 0.00003 0.00000 0.00007 0.00007 2.05694 R15 2.05424 -0.00014 0.00000 -0.00034 -0.00033 2.05390 A1 2.03397 -0.00012 0.00001 -0.00077 -0.00077 2.03320 A2 2.12281 0.00002 -0.00001 0.00024 0.00023 2.12304 A3 2.12638 0.00009 0.00000 0.00050 0.00049 2.12687 A4 2.07686 -0.00003 0.00000 -0.00004 -0.00005 2.07682 A5 2.18531 0.00016 -0.00001 0.00087 0.00086 2.18617 A6 2.02094 -0.00013 0.00001 -0.00082 -0.00081 2.02014 A7 1.91571 0.00004 0.00001 0.00026 0.00028 1.91598 A8 1.91460 0.00009 0.00000 0.00042 0.00042 1.91503 A9 1.96738 -0.00015 -0.00001 -0.00059 -0.00060 1.96679 A10 1.86110 0.00000 0.00001 0.00021 0.00023 1.86133 A11 1.88804 0.00005 -0.00001 0.00036 0.00035 1.88839 A12 1.91382 -0.00004 -0.00001 -0.00063 -0.00063 1.91319 A13 1.91384 -0.00002 -0.00001 -0.00068 -0.00068 1.91316 A14 1.88803 0.00005 -0.00001 0.00036 0.00035 1.88838 A15 1.96742 -0.00023 -0.00001 -0.00068 -0.00069 1.96674 A16 1.86110 -0.00001 0.00001 0.00023 0.00025 1.86134 A17 1.91461 0.00011 0.00000 0.00039 0.00040 1.91501 A18 1.91565 0.00010 0.00002 0.00042 0.00043 1.91608 A19 2.02095 -0.00014 0.00001 -0.00084 -0.00083 2.02012 A20 2.18530 0.00017 -0.00001 0.00088 0.00087 2.18617 A21 2.07686 -0.00003 0.00000 -0.00006 -0.00006 2.07680 A22 2.12281 0.00002 -0.00001 0.00027 0.00026 2.12308 A23 2.12639 0.00009 0.00000 0.00049 0.00048 2.12687 A24 2.03398 -0.00012 0.00001 -0.00076 -0.00075 2.03323 D1 -3.14053 -0.00008 -0.00004 0.01179 0.01175 -3.12879 D2 0.01414 -0.00002 -0.00001 0.01130 0.01128 0.02542 D3 -0.00723 0.00005 0.00023 0.00685 0.00709 -0.00015 D4 -3.13574 0.00010 0.00026 0.00636 0.00662 -3.12912 D5 -2.12662 0.00000 -0.00018 0.01869 0.01851 -2.10811 D6 -0.08716 0.00008 -0.00015 0.01935 0.01920 -0.06797 D7 2.05080 0.00000 -0.00016 0.01844 0.01827 2.06907 D8 1.02768 0.00005 -0.00015 0.01821 0.01806 1.04574 D9 3.06714 0.00013 -0.00013 0.01887 0.01874 3.08588 D10 -1.07809 0.00005 -0.00014 0.01796 0.01782 -1.06027 D11 1.00322 0.00001 0.00001 0.00023 0.00023 1.00346 D12 -1.02003 0.00001 0.00000 0.00012 0.00012 -1.01992 D13 -3.14152 -0.00002 0.00000 -0.00022 -0.00022 3.14144 D14 -1.11831 0.00002 0.00000 0.00002 0.00003 -1.11828 D15 -3.14157 0.00001 0.00000 -0.00009 -0.00009 3.14153 D16 1.02014 -0.00001 0.00000 -0.00043 -0.00043 1.01971 D17 -3.14156 0.00000 0.00000 -0.00009 -0.00009 3.14153 D18 1.11836 0.00000 0.00000 -0.00021 -0.00021 1.11815 D19 -1.00312 -0.00003 -0.00001 -0.00055 -0.00055 -1.00367 D20 1.07766 -0.00002 0.00018 -0.01836 -0.01818 1.05948 D21 -2.05041 0.00000 0.00014 -0.01629 -0.01614 -2.06656 D22 -3.06751 -0.00013 0.00017 -0.01942 -0.01925 -3.08676 D23 0.08760 -0.00011 0.00013 -0.01734 -0.01721 0.07039 D24 -1.02809 -0.00001 0.00019 -0.01866 -0.01847 -1.04655 D25 2.12702 0.00001 0.00015 -0.01658 -0.01643 2.11059 D26 -0.01543 0.00005 -0.00006 0.01529 0.01523 -0.00020 D27 3.12709 0.00021 0.00015 0.01020 0.01035 3.13744 D28 3.14008 0.00006 -0.00010 0.01743 0.01733 -3.12577 D29 -0.00058 0.00023 0.00011 0.01234 0.01245 0.01187 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.039181 0.001800 NO RMS Displacement 0.010798 0.001200 NO Predicted change in Energy=-9.846266D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908614 -0.209296 0.013078 2 1 0 -2.523277 0.341551 0.869164 3 1 0 -3.909610 0.051419 -0.320596 4 6 0 -2.183069 -1.144297 -0.601315 5 1 0 -2.607800 -1.661923 -1.463735 6 6 0 -0.799813 -1.575531 -0.196408 7 1 0 -0.099721 -1.409005 -1.028065 8 1 0 -0.448382 -0.956201 0.639381 9 6 0 -0.732526 -3.070061 0.200107 10 1 0 -1.084026 -3.689360 -0.635677 11 1 0 -1.432576 -3.236568 1.031809 12 6 0 0.650801 -3.501273 0.604808 13 1 0 1.075948 -2.983078 1.466681 14 6 0 1.377348 -4.434375 -0.011324 15 1 0 1.001863 -4.967228 -0.883033 16 1 0 2.375365 -4.700531 0.326943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088485 0.000000 3 H 1.086878 1.849764 0.000000 4 C 1.333463 2.117970 2.118841 0.000000 5 H 2.093226 3.076275 2.436600 1.091834 0.000000 6 C 2.521413 2.789440 3.511869 1.504429 2.209615 7 H 3.226943 3.540840 4.141088 2.143017 2.558171 8 H 2.646293 2.458078 3.730543 2.140991 3.095840 9 C 3.599210 3.910693 4.484265 2.540653 2.875391 10 H 3.982568 4.536985 4.698577 2.772439 2.667971 11 H 3.518647 3.744198 4.333077 2.758248 3.176224 12 C 4.884331 4.991187 5.854515 3.878258 4.275577 13 H 5.067896 4.936052 6.103960 4.275385 4.889048 14 C 6.018418 6.228932 6.940455 4.883571 5.067286 15 H 6.223565 6.609080 7.044553 4.983769 4.928684 16 H 6.941912 7.050765 7.905773 5.855577 6.105047 6 7 8 9 10 6 C 0.000000 7 H 1.099779 0.000000 8 H 1.098006 1.762660 0.000000 9 C 1.547699 2.160546 2.177636 0.000000 10 H 2.177615 2.514527 3.082202 1.098007 0.000000 11 H 2.160544 3.059342 2.514500 1.099783 1.762674 12 C 2.540612 2.758105 2.772506 1.504434 2.140982 13 H 2.874985 3.175478 2.667628 2.209605 3.095841 14 C 3.598232 3.516867 3.981758 2.521433 2.646360 15 H 3.901423 3.727663 4.528718 2.789362 2.458671 16 H 4.485675 4.335463 4.700125 3.511910 3.730481 11 12 13 14 15 11 H 0.000000 12 C 2.143096 0.000000 13 H 2.558528 1.091834 0.000000 14 C 3.227776 1.333479 2.093227 0.000000 15 H 3.547999 2.118003 3.076279 1.088484 0.000000 16 H 4.140101 2.118856 2.436622 1.086878 1.849778 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 2.998671 -0.203908 0.149573 2 1 0 3.038676 -1.290724 0.194646 3 1 0 3.921078 0.324990 0.374820 4 6 0 1.879285 0.441866 -0.179172 5 1 0 1.891018 1.532765 -0.222805 6 6 0 0.559734 -0.210416 -0.490013 7 1 0 0.242560 0.058152 -1.508239 8 1 0 0.673221 -1.302419 -0.473662 9 6 0 -0.560194 0.210382 0.491853 10 1 0 -0.673611 1.302394 0.475529 11 1 0 -0.243041 -0.058247 1.510074 12 6 0 -1.879765 -0.441782 0.180828 13 1 0 -1.891356 -1.532717 0.223582 14 6 0 -2.998404 0.203962 -0.150577 15 1 0 -3.031667 1.289687 -0.220515 16 1 0 -3.922840 -0.324507 -0.368389 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2641881 1.3351127 1.3147252 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4926982146 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.011171 0.000093 -0.000246 Ang= 1.28 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19627039. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611695310 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0103 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 0.000103009 0.000335665 -0.000327050 2 1 -0.000223205 -0.000355426 0.000350136 3 1 0.000086455 0.000155122 -0.000085613 4 6 0.000146914 -0.000012555 0.000064132 5 1 -0.000144705 -0.000306739 0.000236235 6 6 0.000089697 0.000428185 -0.000297081 7 1 0.000016241 -0.000047009 0.000035671 8 1 -0.000021170 -0.000027036 0.000000532 9 6 0.000051539 -0.000030866 -0.000057104 10 1 0.000017613 0.000025693 0.000014123 11 1 0.000061037 -0.000018264 -0.000033690 12 6 -0.000108957 0.000066087 -0.000079483 13 1 -0.000164347 -0.000253100 0.000249189 14 6 0.000257260 0.000380217 -0.000275850 15 1 -0.000198089 -0.000402120 0.000309427 16 1 0.000030707 0.000062146 -0.000103575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428185 RMS 0.000195636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000508852 RMS 0.000128324 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 15 14 16 17 DE= 3.11D-06 DEPred=-9.85D-06 R=-3.16D-01 Trust test=-3.16D-01 RLast= 7.12D-02 DXMaxT set to 1.50D-01 ITU= -1 0 -1 1 1 1 0 0 -1 0 -1 0 1 1 0 1 0 Eigenvalues --- 0.00214 0.00237 0.00237 0.00237 0.01321 Eigenvalues --- 0.01671 0.03070 0.03248 0.03791 0.03953 Eigenvalues --- 0.04006 0.04958 0.05312 0.07858 0.09270 Eigenvalues --- 0.12546 0.12822 0.14164 0.15937 0.15999 Eigenvalues --- 0.16000 0.16001 0.16428 0.19835 0.20623 Eigenvalues --- 0.21999 0.22155 0.26219 0.28519 0.28523 Eigenvalues --- 0.28715 0.34757 0.36666 0.37178 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37232 0.37235 Eigenvalues --- 0.37332 0.61572 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-6.01992835D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.39171 0.60829 Iteration 1 RMS(Cart)= 0.00608349 RMS(Int)= 0.00004661 Iteration 2 RMS(Cart)= 0.00004087 RMS(Int)= 0.00001208 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05694 0.00002 -0.00004 0.00020 0.00016 2.05709 R2 2.05390 -0.00001 0.00020 -0.00023 -0.00003 2.05388 R3 2.51988 0.00008 0.00047 -0.00077 -0.00030 2.51958 R4 2.06327 0.00002 0.00001 -0.00002 -0.00001 2.06326 R5 2.84296 -0.00008 0.00025 0.00001 0.00026 2.84322 R6 2.07828 -0.00002 0.00028 -0.00113 -0.00085 2.07743 R7 2.07493 -0.00002 0.00019 -0.00060 -0.00040 2.07453 R8 2.92473 0.00016 -0.00038 0.00345 0.00307 2.92780 R9 2.07493 -0.00003 0.00019 -0.00060 -0.00041 2.07453 R10 2.07829 -0.00006 0.00028 -0.00114 -0.00086 2.07743 R11 2.84297 -0.00009 0.00024 0.00003 0.00027 2.84323 R12 2.06327 0.00001 0.00001 -0.00002 -0.00001 2.06326 R13 2.51991 0.00005 0.00041 -0.00062 -0.00021 2.51970 R14 2.05694 0.00002 -0.00004 0.00020 0.00016 2.05709 R15 2.05390 -0.00002 0.00020 -0.00023 -0.00003 2.05387 A1 2.03320 -0.00004 0.00047 -0.00049 -0.00007 2.03313 A2 2.12304 0.00002 -0.00014 -0.00030 -0.00049 2.12255 A3 2.12687 0.00003 -0.00030 0.00097 0.00061 2.12749 A4 2.07682 -0.00002 0.00003 -0.00047 -0.00044 2.07638 A5 2.18617 0.00009 -0.00052 0.00078 0.00025 2.18642 A6 2.02014 -0.00007 0.00049 -0.00034 0.00015 2.02029 A7 1.91598 0.00008 -0.00017 0.00257 0.00240 1.91838 A8 1.91503 0.00003 -0.00026 0.00141 0.00115 1.91618 A9 1.96679 -0.00012 0.00036 -0.00278 -0.00242 1.96437 A10 1.86133 0.00000 -0.00014 0.00185 0.00171 1.86303 A11 1.88839 0.00000 -0.00021 -0.00084 -0.00105 1.88733 A12 1.91319 0.00002 0.00038 -0.00198 -0.00159 1.91160 A13 1.91316 0.00000 0.00042 -0.00200 -0.00159 1.91157 A14 1.88838 0.00001 -0.00021 -0.00084 -0.00105 1.88733 A15 1.96674 0.00003 0.00042 -0.00280 -0.00238 1.96435 A16 1.86134 0.00001 -0.00015 0.00185 0.00170 1.86304 A17 1.91501 0.00000 -0.00024 0.00141 0.00117 1.91617 A18 1.91608 -0.00004 -0.00026 0.00261 0.00234 1.91842 A19 2.02012 -0.00005 0.00050 -0.00033 0.00018 2.02030 A20 2.18617 0.00005 -0.00053 0.00078 0.00025 2.18643 A21 2.07680 0.00000 0.00004 -0.00045 -0.00041 2.07639 A22 2.12308 0.00001 -0.00016 -0.00033 -0.00051 2.12257 A23 2.12687 0.00003 -0.00029 0.00090 0.00058 2.12746 A24 2.03323 -0.00004 0.00046 -0.00053 -0.00009 2.03313 D1 -3.12879 -0.00051 -0.00715 -0.01134 -0.01848 3.13592 D2 0.02542 -0.00045 -0.00686 -0.00894 -0.01580 0.00962 D3 -0.00015 -0.00019 -0.00431 0.00618 0.00187 0.00173 D4 -3.12912 -0.00013 -0.00403 0.00859 0.00456 -3.12456 D5 -2.10811 -0.00006 -0.01126 0.01224 0.00098 -2.10713 D6 -0.06797 0.00000 -0.01168 0.01681 0.00514 -0.06283 D7 2.06907 -0.00004 -0.01112 0.01337 0.00226 2.07133 D8 1.04574 -0.00001 -0.01098 0.01458 0.00359 1.04933 D9 3.08588 0.00005 -0.01140 0.01914 0.00775 3.09363 D10 -1.06027 0.00002 -0.01084 0.01571 0.00487 -1.05540 D11 1.00346 0.00002 -0.00014 0.00153 0.00138 1.00484 D12 -1.01992 0.00001 -0.00007 0.00087 0.00080 -1.01912 D13 3.14144 0.00004 0.00014 -0.00003 0.00010 3.14155 D14 -1.11828 0.00000 -0.00002 0.00066 0.00065 -1.11763 D15 3.14153 -0.00002 0.00005 0.00000 0.00006 3.14159 D16 1.01971 0.00001 0.00026 -0.00090 -0.00064 1.01907 D17 3.14153 -0.00001 0.00006 0.00000 0.00006 3.14158 D18 1.11815 -0.00002 0.00013 -0.00066 -0.00053 1.11762 D19 -1.00367 0.00000 0.00034 -0.00156 -0.00123 -1.00490 D20 1.05948 0.00001 0.01106 -0.01425 -0.00319 1.05629 D21 -2.06656 -0.00005 0.00982 -0.01517 -0.00535 -2.07191 D22 -3.08676 0.00003 0.01171 -0.01774 -0.00603 -3.09279 D23 0.07039 -0.00004 0.01047 -0.01866 -0.00819 0.06220 D24 -1.04655 0.00001 0.01123 -0.01314 -0.00190 -1.04846 D25 2.11059 -0.00005 0.00999 -0.01406 -0.00407 2.10653 D26 -0.00020 -0.00044 -0.00926 -0.00707 -0.01633 -0.01653 D27 3.13744 -0.00008 -0.00629 0.00226 -0.00403 3.13341 D28 -3.12577 -0.00051 -0.01054 -0.00802 -0.01856 3.13885 D29 0.01187 -0.00014 -0.00757 0.00131 -0.00626 0.00561 Item Value Threshold Converged? Maximum Force 0.000509 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.026395 0.001800 NO RMS Displacement 0.006085 0.001200 NO Predicted change in Energy=-1.757657D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.907721 -0.207479 0.011296 2 1 0 -2.527754 0.334187 0.875704 3 1 0 -3.910614 0.049596 -0.319450 4 6 0 -2.181608 -1.142455 -0.602126 5 1 0 -2.607436 -1.662879 -1.462315 6 6 0 -0.797813 -1.572434 -0.197218 7 1 0 -0.096233 -1.406349 -1.027112 8 1 0 -0.447566 -0.956284 0.641135 9 6 0 -0.732365 -3.069227 0.197404 10 1 0 -1.082624 -3.685352 -0.640961 11 1 0 -1.433942 -3.235310 1.027300 12 6 0 0.651460 -3.499198 0.602248 13 1 0 1.076989 -2.979369 1.462944 14 6 0 1.377335 -4.434655 -0.010850 15 1 0 0.994670 -4.981196 -0.870988 16 1 0 2.377133 -4.697356 0.324807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088568 0.000000 3 H 1.086864 1.849780 0.000000 4 C 1.333307 2.117610 2.119045 0.000000 5 H 2.092818 3.075866 2.436592 1.091831 0.000000 6 C 2.521565 2.789097 3.512186 1.504566 2.209838 7 H 3.228009 3.544358 4.143677 2.144537 2.561513 8 H 2.647596 2.459171 3.731918 2.141788 3.096581 9 C 3.599502 3.907268 4.482797 2.540080 2.871999 10 H 3.981459 4.532700 4.695820 2.770487 2.662718 11 H 3.517392 3.736404 4.328770 2.755735 3.169828 12 C 4.883892 4.987687 5.852861 3.876987 4.272574 13 H 5.066416 4.931397 6.101454 4.272847 4.885209 14 C 6.019237 6.227163 6.940184 4.884083 5.066350 15 H 6.228599 6.611483 7.048040 4.989685 4.933160 16 H 6.941683 7.048250 7.904706 5.854797 6.103097 6 7 8 9 10 6 C 0.000000 7 H 1.099328 0.000000 8 H 1.097793 1.763247 0.000000 9 C 1.549323 2.160848 2.177736 0.000000 10 H 2.177716 2.513152 3.081376 1.097792 0.000000 11 H 2.160847 3.058622 2.513169 1.099327 1.763252 12 C 2.540071 2.755698 2.770520 1.504574 2.141791 13 H 2.872366 3.170365 2.663177 2.209848 3.096572 14 C 3.599766 3.517787 3.981760 2.521626 2.647621 15 H 3.909811 3.740852 4.535027 2.789218 2.459121 16 H 4.485302 4.333123 4.698362 3.512266 3.731860 11 12 13 14 15 11 H 0.000000 12 C 2.144576 0.000000 13 H 2.561262 1.091831 0.000000 14 C 3.227919 1.333366 2.092877 0.000000 15 H 3.542565 2.117672 3.075927 1.088566 0.000000 16 H 4.141903 2.119081 2.436639 1.086863 1.849782 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 2.999077 -0.202121 0.150291 2 1 0 3.036045 -1.288043 0.216518 3 1 0 3.919946 0.328989 0.376558 4 6 0 1.879153 0.440019 -0.183077 5 1 0 1.889355 1.530738 -0.231294 6 6 0 0.560248 -0.215638 -0.490194 7 1 0 0.241648 0.043604 -1.509905 8 1 0 0.672353 -1.307323 -0.461798 9 6 0 -0.559995 0.215552 0.489362 10 1 0 -0.672073 1.307238 0.460952 11 1 0 -0.241396 -0.043695 1.509071 12 6 0 -1.878911 -0.440074 0.182182 13 1 0 -1.889354 -1.530754 0.231199 14 6 0 -2.999026 0.202161 -0.150596 15 1 0 -3.037803 1.288411 -0.210048 16 1 0 -3.921996 -0.328565 -0.369066 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2682703 1.3350753 1.3146415 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4866659534 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003783 -0.000031 -0.000053 Ang= 0.43 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19627039. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611703565 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0103 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 -0.000328085 -0.000322702 0.000631130 2 1 0.000008366 0.000147782 -0.000128804 3 1 0.000155018 0.000251914 -0.000220097 4 6 0.000353490 0.000023203 -0.000134434 5 1 0.000065378 -0.000050281 -0.000029273 6 6 -0.000389984 -0.000687349 0.000182243 7 1 0.000061340 0.000154290 -0.000152960 8 1 0.000004416 0.000191085 -0.000052070 9 6 0.000422856 0.000777119 -0.000271634 10 1 -0.000004677 -0.000193370 0.000051534 11 1 -0.000036568 -0.000167989 0.000167510 12 6 -0.000327422 -0.000064596 0.000107337 13 1 -0.000026431 0.000115101 -0.000032221 14 6 -0.000060657 -0.000267156 -0.000039524 15 1 0.000122540 0.000094475 -0.000081284 16 1 -0.000019578 -0.000001529 0.000002547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777119 RMS 0.000245091 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 0.000339908 RMS 0.000126754 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 Swapping is turned off. Update second derivatives using D2CorX and points 12 13 15 14 16 17 18 DE= -8.26D-06 DEPred=-1.76D-05 R= 4.70D-01 Trust test= 4.70D-01 RLast= 4.04D-02 DXMaxT set to 1.50D-01 ITU= 0 -1 0 -1 1 1 1 0 0 -1 0 -1 0 1 1 0 1 0 Eigenvalues --- 0.00197 0.00237 0.00237 0.00238 0.01638 Eigenvalues --- 0.02643 0.02939 0.03787 0.03873 0.03961 Eigenvalues --- 0.03990 0.04937 0.05322 0.08364 0.09228 Eigenvalues --- 0.12517 0.12801 0.14194 0.15913 0.15999 Eigenvalues --- 0.16000 0.16001 0.16347 0.19710 0.20802 Eigenvalues --- 0.21998 0.22114 0.26139 0.28519 0.28531 Eigenvalues --- 0.28947 0.34771 0.36776 0.37170 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37234 0.37237 Eigenvalues --- 0.37285 0.62102 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-3.72323940D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.45225 0.21083 0.33692 Iteration 1 RMS(Cart)= 0.00285716 RMS(Int)= 0.00001294 Iteration 2 RMS(Cart)= 0.00001338 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05709 -0.00003 -0.00011 0.00001 -0.00010 2.05699 R2 2.05388 -0.00002 0.00013 -0.00020 -0.00008 2.05380 R3 2.51958 0.00027 0.00042 -0.00015 0.00027 2.51985 R4 2.06326 0.00002 0.00001 0.00005 0.00006 2.06332 R5 2.84322 -0.00025 0.00000 -0.00064 -0.00065 2.84257 R6 2.07743 0.00018 0.00062 0.00010 0.00072 2.07815 R7 2.07453 0.00007 0.00033 -0.00002 0.00031 2.07484 R8 2.92780 -0.00032 -0.00189 -0.00074 -0.00263 2.92516 R9 2.07453 0.00007 0.00033 -0.00002 0.00031 2.07484 R10 2.07743 0.00018 0.00063 0.00010 0.00072 2.07815 R11 2.84323 -0.00026 -0.00001 -0.00065 -0.00066 2.84257 R12 2.06326 0.00002 0.00001 0.00005 0.00006 2.06332 R13 2.51970 0.00020 0.00034 -0.00020 0.00014 2.51984 R14 2.05709 -0.00003 -0.00011 0.00001 -0.00010 2.05699 R15 2.05387 -0.00002 0.00013 -0.00020 -0.00008 2.05380 A1 2.03313 -0.00004 0.00030 -0.00063 -0.00033 2.03279 A2 2.12255 0.00009 0.00019 0.00047 0.00066 2.12321 A3 2.12749 -0.00004 -0.00050 0.00019 -0.00032 2.12717 A4 2.07638 0.00007 0.00026 0.00013 0.00039 2.07677 A5 2.18642 0.00003 -0.00043 0.00070 0.00027 2.18669 A6 2.02029 -0.00010 0.00019 -0.00084 -0.00066 2.01963 A7 1.91838 -0.00015 -0.00141 -0.00095 -0.00235 1.91603 A8 1.91618 -0.00015 -0.00077 -0.00033 -0.00110 1.91507 A9 1.96437 0.00020 0.00153 0.00068 0.00221 1.96658 A10 1.86303 -0.00003 -0.00101 -0.00061 -0.00162 1.86141 A11 1.88733 0.00004 0.00046 0.00070 0.00116 1.88849 A12 1.91160 0.00007 0.00108 0.00046 0.00154 1.91314 A13 1.91157 0.00006 0.00110 0.00047 0.00157 1.91314 A14 1.88733 0.00004 0.00046 0.00070 0.00116 1.88849 A15 1.96435 0.00025 0.00154 0.00069 0.00223 1.96658 A16 1.86304 -0.00002 -0.00101 -0.00062 -0.00164 1.86141 A17 1.91617 -0.00016 -0.00077 -0.00032 -0.00110 1.91508 A18 1.91842 -0.00019 -0.00143 -0.00097 -0.00240 1.91602 A19 2.02030 -0.00010 0.00018 -0.00083 -0.00065 2.01964 A20 2.18643 0.00003 -0.00043 0.00070 0.00027 2.18669 A21 2.07639 0.00007 0.00024 0.00014 0.00039 2.07678 A22 2.12257 0.00009 0.00019 0.00045 0.00064 2.12321 A23 2.12746 -0.00005 -0.00048 0.00019 -0.00029 2.12717 A24 2.03313 -0.00004 0.00031 -0.00064 -0.00033 2.03280 D1 3.13592 0.00019 0.00617 -0.00298 0.00318 3.13910 D2 0.00962 0.00014 0.00485 -0.00213 0.00273 0.01235 D3 0.00173 -0.00029 -0.00341 -0.00735 -0.01077 -0.00904 D4 -3.12456 -0.00034 -0.00473 -0.00649 -0.01122 -3.13579 D5 -2.10713 0.00011 -0.00677 0.00835 0.00157 -2.10555 D6 -0.06283 -0.00010 -0.00928 0.00685 -0.00243 -0.06526 D7 2.07133 0.00002 -0.00739 0.00767 0.00027 2.07160 D8 1.04933 0.00006 -0.00805 0.00917 0.00112 1.05045 D9 3.09363 -0.00015 -0.01056 0.00768 -0.00288 3.09074 D10 -1.05540 -0.00002 -0.00867 0.00849 -0.00018 -1.05558 D11 1.00484 0.00000 -0.00084 -0.00035 -0.00119 1.00365 D12 -1.01912 -0.00004 -0.00048 -0.00025 -0.00073 -1.01985 D13 3.14155 0.00001 0.00002 0.00004 0.00006 -3.14158 D14 -1.11763 0.00003 -0.00036 -0.00008 -0.00044 -1.11808 D15 3.14159 -0.00001 0.00000 0.00002 0.00002 -3.14158 D16 1.01907 0.00004 0.00049 0.00032 0.00081 1.01988 D17 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D18 1.11762 -0.00003 0.00036 0.00012 0.00048 1.11810 D19 -1.00490 0.00001 0.00086 0.00041 0.00127 -1.00363 D20 1.05629 -0.00001 0.00787 -0.00792 -0.00005 1.05624 D21 -2.07191 0.00001 0.00837 -0.00882 -0.00045 -2.07236 D22 -3.09279 0.00012 0.00979 -0.00708 0.00271 -3.09008 D23 0.06220 0.00015 0.01029 -0.00797 0.00231 0.06451 D24 -1.04846 -0.00011 0.00727 -0.00860 -0.00133 -1.04979 D25 2.10653 -0.00008 0.00776 -0.00949 -0.00173 2.10480 D26 -0.01653 0.00013 0.00382 0.00097 0.00479 -0.01174 D27 3.13341 -0.00001 -0.00128 0.00201 0.00073 3.13414 D28 3.13885 0.00016 0.00433 0.00006 0.00439 -3.13995 D29 0.00561 0.00002 -0.00076 0.00109 0.00033 0.00594 Item Value Threshold Converged? Maximum Force 0.000340 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.012317 0.001800 NO RMS Displacement 0.002856 0.001200 NO Predicted change in Energy=-7.841673D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908997 -0.208203 0.012784 2 1 0 -2.528588 0.335335 0.875755 3 1 0 -3.907789 0.056114 -0.324462 4 6 0 -2.183000 -1.143334 -0.600848 5 1 0 -2.608414 -1.663456 -1.461460 6 6 0 -0.799616 -1.573857 -0.196387 7 1 0 -0.099499 -1.405326 -1.027529 8 1 0 -0.448998 -0.955727 0.640565 9 6 0 -0.731310 -3.069219 0.197716 10 1 0 -1.081916 -3.687351 -0.639240 11 1 0 -1.431435 -3.237755 1.028849 12 6 0 0.652069 -3.499736 0.602197 13 1 0 1.077221 -2.980065 1.463212 14 6 0 1.377753 -4.435428 -0.010929 15 1 0 0.997280 -4.979098 -0.873788 16 1 0 2.377149 -4.698654 0.325383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088514 0.000000 3 H 1.086824 1.849508 0.000000 4 C 1.333448 2.118076 2.118953 0.000000 5 H 2.093205 3.076380 2.436814 1.091860 0.000000 6 C 2.521557 2.789955 3.511973 1.504224 2.209115 7 H 3.226241 3.543002 4.139225 2.142819 2.559215 8 H 2.646600 2.459034 3.730729 2.140809 3.095556 9 C 3.600268 3.909083 4.486691 2.540500 2.872726 10 H 3.983444 4.535424 4.700869 2.772342 2.665031 11 H 3.520477 3.740877 4.337437 2.758145 3.172592 12 C 4.884954 4.989908 5.856199 3.877830 4.273331 13 H 5.067237 4.933441 6.104465 4.273519 4.885803 14 C 6.020483 6.229438 6.943285 4.885167 5.067287 15 H 6.229482 6.613308 7.050874 4.990167 4.933545 16 H 6.942997 7.050547 7.907627 5.856037 6.104185 6 7 8 9 10 6 C 0.000000 7 H 1.099711 0.000000 8 H 1.097955 1.762619 0.000000 9 C 1.547930 2.160775 2.177766 0.000000 10 H 2.177766 2.514667 3.082248 1.097956 0.000000 11 H 2.160777 3.059501 2.514678 1.099711 1.762618 12 C 2.540498 2.758155 2.772328 1.504223 2.140811 13 H 2.873013 3.173053 2.665340 2.209121 3.095551 14 C 3.600544 3.520976 3.983690 2.521549 2.646577 15 H 3.909395 3.741445 4.535692 2.789943 2.459000 16 H 4.486472 4.337069 4.700633 3.511962 3.730732 11 12 13 14 15 11 H 0.000000 12 C 2.142815 0.000000 13 H 2.558991 1.091860 0.000000 14 C 3.226004 1.333440 2.093202 0.000000 15 H 3.542734 2.118069 3.076377 1.088514 0.000000 16 H 4.139373 2.118946 2.436805 1.086824 1.849512 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 2.999575 -0.202582 0.150729 2 1 0 3.037716 -1.288685 0.212281 3 1 0 3.923086 0.327667 0.367865 4 6 0 1.879554 0.440558 -0.180945 5 1 0 1.889635 1.531388 -0.227280 6 6 0 0.560583 -0.213672 -0.489152 7 1 0 0.244649 0.048244 -1.509421 8 1 0 0.673979 -1.305499 -0.465447 9 6 0 -0.560523 0.213676 0.488899 10 1 0 -0.673928 1.305502 0.465185 11 1 0 -0.244585 -0.048227 1.509170 12 6 0 -1.879487 -0.440571 0.180705 13 1 0 -1.889728 -1.531372 0.227679 14 6 0 -2.999717 0.202595 -0.150178 15 1 0 -3.037913 1.288706 -0.211555 16 1 0 -3.922824 -0.327740 -0.368818 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2925146 1.3345284 1.3140082 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4858030279 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001250 0.000053 -0.000019 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=19627039. 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(RB3LYP) = -234.611710356 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0103 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 0.000011336 0.000106766 -0.000012223 2 1 0.000011634 0.000009862 -0.000005009 3 1 -0.000041311 -0.000042822 0.000028859 4 6 0.000001550 -0.000098214 0.000005595 5 1 0.000017910 0.000049432 -0.000051302 6 6 -0.000006885 0.000052629 0.000025852 7 1 0.000003353 -0.000018252 -0.000003692 8 1 0.000007148 -0.000001629 0.000009780 9 6 0.000000084 -0.000068811 -0.000010557 10 1 -0.000006207 0.000002621 -0.000011224 11 1 -0.000007327 0.000022999 0.000002792 12 6 -0.000050124 0.000019644 0.000067952 13 1 0.000010630 0.000002691 0.000005502 14 6 0.000051453 -0.000008706 -0.000080746 15 1 -0.000009665 -0.000007512 0.000002859 16 1 0.000006419 -0.000020698 0.000025563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106766 RMS 0.000035111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076139 RMS 0.000019456 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 12 13 15 14 16 17 18 19 DE= -6.79D-06 DEPred=-7.84D-06 R= 8.66D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 2.5227D-01 5.9291D-02 Trust test= 8.66D-01 RLast= 1.98D-02 DXMaxT set to 1.50D-01 ITU= 1 0 -1 0 -1 1 1 1 0 0 -1 0 -1 0 1 1 0 1 0 Eigenvalues --- 0.00213 0.00237 0.00237 0.00261 0.01662 Eigenvalues --- 0.02905 0.03157 0.03830 0.03864 0.03981 Eigenvalues --- 0.04050 0.04907 0.05312 0.08331 0.09264 Eigenvalues --- 0.12547 0.12822 0.14237 0.15904 0.15999 Eigenvalues --- 0.16000 0.16001 0.16307 0.19604 0.20773 Eigenvalues --- 0.21999 0.22134 0.26090 0.28519 0.28527 Eigenvalues --- 0.28986 0.34800 0.36774 0.37175 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37234 0.37236 Eigenvalues --- 0.37305 0.62875 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-9.35294998D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.73919 0.11795 0.05890 0.08395 Iteration 1 RMS(Cart)= 0.00153960 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05699 0.00000 0.00000 0.00001 0.00001 2.05700 R2 2.05380 0.00002 0.00005 -0.00001 0.00004 2.05384 R3 2.51985 0.00007 0.00004 0.00009 0.00013 2.51998 R4 2.06332 0.00001 -0.00001 0.00003 0.00002 2.06334 R5 2.84257 0.00002 0.00017 -0.00017 0.00000 2.84257 R6 2.07815 0.00000 -0.00003 0.00002 -0.00001 2.07814 R7 2.07484 0.00001 0.00000 0.00000 0.00001 2.07484 R8 2.92516 0.00004 0.00020 0.00006 0.00025 2.92542 R9 2.07484 0.00001 0.00000 0.00000 0.00001 2.07484 R10 2.07815 0.00000 -0.00003 0.00002 -0.00001 2.07814 R11 2.84257 0.00002 0.00017 -0.00017 0.00000 2.84257 R12 2.06332 0.00001 -0.00001 0.00003 0.00002 2.06334 R13 2.51984 0.00008 0.00005 0.00009 0.00014 2.51998 R14 2.05699 0.00000 0.00000 0.00001 0.00001 2.05700 R15 2.05380 0.00002 0.00005 -0.00001 0.00004 2.05384 A1 2.03279 0.00001 0.00016 -0.00013 0.00004 2.03283 A2 2.12321 0.00000 -0.00012 0.00010 -0.00002 2.12319 A3 2.12717 0.00000 -0.00005 0.00004 -0.00001 2.12716 A4 2.07677 -0.00001 -0.00004 0.00003 0.00000 2.07677 A5 2.18669 -0.00001 -0.00018 0.00016 -0.00002 2.18668 A6 2.01963 0.00001 0.00022 -0.00015 0.00007 2.01970 A7 1.91603 0.00000 0.00025 -0.00014 0.00010 1.91613 A8 1.91507 0.00001 0.00009 -0.00001 0.00008 1.91515 A9 1.96658 0.00001 -0.00018 0.00008 -0.00010 1.96648 A10 1.86141 0.00001 0.00016 -0.00005 0.00011 1.86152 A11 1.88849 -0.00001 -0.00018 0.00002 -0.00016 1.88832 A12 1.91314 0.00000 -0.00012 0.00010 -0.00002 1.91312 A13 1.91314 0.00000 -0.00012 0.00011 -0.00002 1.91312 A14 1.88849 -0.00002 -0.00018 0.00001 -0.00017 1.88832 A15 1.96658 0.00000 -0.00018 0.00011 -0.00007 1.96651 A16 1.86141 0.00001 0.00016 -0.00004 0.00012 1.86153 A17 1.91508 0.00001 0.00009 -0.00001 0.00008 1.91516 A18 1.91602 0.00001 0.00025 -0.00020 0.00006 1.91608 A19 2.01964 0.00001 0.00021 -0.00018 0.00003 2.01967 A20 2.18669 0.00000 -0.00018 0.00014 -0.00005 2.18665 A21 2.07678 -0.00001 -0.00004 0.00000 -0.00004 2.07673 A22 2.12321 0.00000 -0.00012 0.00010 -0.00002 2.12319 A23 2.12717 0.00000 -0.00005 0.00003 -0.00002 2.12715 A24 2.03280 0.00001 0.00016 -0.00014 0.00003 2.03283 D1 3.13910 0.00002 0.00082 0.00126 0.00208 3.14118 D2 0.01235 0.00001 0.00060 -0.00332 -0.00272 0.00963 D3 -0.00904 0.00007 0.00194 0.00266 0.00461 -0.00443 D4 -3.13579 0.00005 0.00172 -0.00191 -0.00019 -3.13598 D5 -2.10555 -0.00001 -0.00210 0.00209 -0.00002 -2.10557 D6 -0.06526 0.00001 -0.00171 0.00193 0.00022 -0.06504 D7 2.07160 0.00001 -0.00193 0.00211 0.00018 2.07179 D8 1.05045 -0.00002 -0.00232 -0.00236 -0.00468 1.04577 D9 3.09074 -0.00001 -0.00193 -0.00251 -0.00444 3.08630 D10 -1.05558 -0.00001 -0.00215 -0.00233 -0.00448 -1.06005 D11 1.00365 -0.00001 0.00009 -0.00012 -0.00002 1.00363 D12 -1.01985 0.00000 0.00007 -0.00013 -0.00006 -1.01992 D13 -3.14158 0.00000 -0.00001 0.00003 0.00002 -3.14156 D14 -1.11808 0.00000 0.00002 0.00000 0.00002 -1.11805 D15 -3.14158 0.00000 -0.00001 -0.00001 -0.00002 3.14159 D16 1.01988 0.00000 -0.00008 0.00015 0.00007 1.01995 D17 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D18 1.11810 0.00000 -0.00003 -0.00002 -0.00005 1.11805 D19 -1.00363 0.00000 -0.00011 0.00015 0.00004 -1.00359 D20 1.05624 0.00000 0.00200 -0.00238 -0.00039 1.05585 D21 -2.07236 0.00001 0.00224 0.00195 0.00419 -2.06817 D22 -3.09008 -0.00001 0.00177 -0.00217 -0.00040 -3.09048 D23 0.06451 0.00000 0.00201 0.00216 0.00418 0.06869 D24 -1.04979 0.00001 0.00217 -0.00234 -0.00017 -1.04996 D25 2.10480 0.00002 0.00241 0.00199 0.00440 2.10920 D26 -0.01174 -0.00001 -0.00019 -0.00335 -0.00354 -0.01528 D27 3.13414 0.00001 -0.00048 -0.00060 -0.00108 3.13306 D28 -3.13995 -0.00001 0.00005 0.00112 0.00117 -3.13878 D29 0.00594 0.00002 -0.00024 0.00386 0.00363 0.00956 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003841 0.001800 NO RMS Displacement 0.001540 0.001200 NO Predicted change in Energy=-3.873083D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908482 -0.207890 0.012297 2 1 0 -2.528487 0.334544 0.876149 3 1 0 -3.907221 0.056676 -0.324984 4 6 0 -2.183076 -1.143983 -0.600716 5 1 0 -2.607267 -1.661556 -1.463482 6 6 0 -0.799749 -1.574720 -0.196292 7 1 0 -0.099753 -1.407358 -1.027766 8 1 0 -0.448602 -0.956125 0.640099 9 6 0 -0.732059 -3.069937 0.198990 10 1 0 -1.083201 -3.688536 -0.637401 11 1 0 -1.432051 -3.237298 1.030466 12 6 0 0.651242 -3.500704 0.603470 13 1 0 1.077002 -2.980278 1.463741 14 6 0 1.378175 -4.434059 -0.011900 15 1 0 0.997594 -4.977608 -0.874792 16 1 0 2.377847 -4.696927 0.323938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088518 0.000000 3 H 1.086845 1.849551 0.000000 4 C 1.333517 2.118132 2.119030 0.000000 5 H 2.093274 3.076442 2.436879 1.091872 0.000000 6 C 2.521604 2.789974 3.512036 1.504223 2.209169 7 H 3.226363 3.543708 4.139338 2.142890 2.557751 8 H 2.646696 2.459160 3.730844 2.140867 3.095564 9 C 3.600415 3.908477 4.486860 2.540528 2.874675 10 H 3.983548 4.534849 4.700990 2.772331 2.667177 11 H 3.520487 3.739524 4.337508 2.758036 3.175511 12 C 4.885054 4.989405 5.856328 3.877829 4.274650 13 H 5.067239 4.932835 6.104515 4.273415 4.886870 14 C 6.019678 6.228179 6.942632 4.884037 5.067308 15 H 6.228529 6.611959 7.050073 4.988834 4.933333 16 H 6.942179 7.049309 7.906955 5.854948 6.104073 6 7 8 9 10 6 C 0.000000 7 H 1.099707 0.000000 8 H 1.097959 1.762691 0.000000 9 C 1.548065 2.160766 2.177872 0.000000 10 H 2.177875 2.514622 3.082335 1.097959 0.000000 11 H 2.160765 3.059414 2.514619 1.099704 1.762695 12 C 2.540553 2.758083 2.772343 1.504223 2.140872 13 H 2.872890 3.172765 2.665155 2.209148 3.095626 14 C 3.599052 3.518120 3.982241 2.521585 2.646776 15 H 3.907743 3.738216 4.534171 2.789967 2.459221 16 H 4.485079 4.334382 4.699189 3.512012 3.730935 11 12 13 14 15 11 H 0.000000 12 C 2.142853 0.000000 13 H 2.559128 1.091871 0.000000 14 C 3.227403 1.333515 2.093251 0.000000 15 H 3.544272 2.118127 3.076422 1.088518 0.000000 16 H 4.140655 2.119021 2.436849 1.086845 1.849550 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 2.999511 -0.203172 0.149237 2 1 0 3.037023 -1.289364 0.209659 3 1 0 3.923204 0.326383 0.367403 4 6 0 1.879239 0.441070 -0.179719 5 1 0 1.890480 1.531863 -0.226931 6 6 0 0.560109 -0.212186 -0.489298 7 1 0 0.243483 0.052991 -1.508505 8 1 0 0.673410 -1.304095 -0.469005 9 6 0 -0.560508 0.212278 0.490779 10 1 0 -0.673815 1.304187 0.470484 11 1 0 -0.243885 -0.052903 1.509984 12 6 0 -1.879646 -0.440995 0.181266 13 1 0 -1.889821 -1.531961 0.224520 14 6 0 -2.998912 0.203044 -0.151476 15 1 0 -3.036859 1.289305 -0.210376 16 1 0 -3.921974 -0.326645 -0.371971 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2787965 1.3347537 1.3143215 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4858762164 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001137 -0.000014 0.000024 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=19627039. 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(RB3LYP) = -234.611709590 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0103 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 -0.000032700 -0.000087898 0.000071296 2 1 0.000011216 0.000011668 -0.000011620 3 1 -0.000000013 0.000000788 -0.000006867 4 6 0.000103631 0.000218492 -0.000195632 5 1 -0.000040139 -0.000059575 0.000058188 6 6 -0.000018263 -0.000053017 0.000073796 7 1 -0.000012275 0.000000785 -0.000001225 8 1 0.000001565 -0.000011053 0.000010606 9 6 -0.000028145 -0.000089477 0.000059196 10 1 -0.000004110 0.000006806 -0.000004196 11 1 -0.000019722 0.000010966 -0.000007796 12 6 0.000124659 0.000206443 -0.000182500 13 1 -0.000039191 -0.000080244 0.000070129 14 6 -0.000058635 -0.000099951 0.000084556 15 1 0.000003303 0.000013388 -0.000011730 16 1 0.000008819 0.000011879 -0.000006201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218492 RMS 0.000074592 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 0.000056829 RMS 0.000022677 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 12 13 15 14 16 17 18 19 20 DE= 7.66D-07 DEPred=-3.87D-07 R=-1.98D+00 Trust test=-1.98D+00 RLast= 1.33D-02 DXMaxT set to 7.50D-02 ITU= -1 1 0 -1 0 -1 1 1 1 0 0 -1 0 -1 0 1 1 0 1 0 Eigenvalues --- 0.00226 0.00237 0.00237 0.01667 0.01865 Eigenvalues --- 0.02575 0.03130 0.03583 0.03879 0.03970 Eigenvalues --- 0.04064 0.04899 0.05313 0.08243 0.09277 Eigenvalues --- 0.12557 0.12841 0.13769 0.15882 0.15999 Eigenvalues --- 0.16000 0.16001 0.16310 0.19524 0.20611 Eigenvalues --- 0.21999 0.22257 0.25617 0.28169 0.28519 Eigenvalues --- 0.28571 0.34772 0.36753 0.37161 0.37220 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37238 Eigenvalues --- 0.37305 0.61789 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.23600964D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.17030 0.63428 0.08733 0.04546 0.06264 Iteration 1 RMS(Cart)= 0.00109163 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05700 0.00000 -0.00001 0.00001 0.00000 2.05700 R2 2.05384 0.00000 0.00000 0.00000 0.00001 2.05385 R3 2.51998 -0.00002 -0.00008 0.00009 0.00001 2.51999 R4 2.06334 0.00000 -0.00003 0.00003 0.00000 2.06334 R5 2.84257 0.00001 0.00013 -0.00012 0.00001 2.84257 R6 2.07814 -0.00001 -0.00001 0.00000 -0.00001 2.07813 R7 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 R8 2.92542 0.00001 -0.00007 0.00014 0.00007 2.92549 R9 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 R10 2.07814 0.00001 -0.00001 0.00000 -0.00001 2.07813 R11 2.84257 0.00002 0.00013 -0.00012 0.00001 2.84258 R12 2.06334 0.00000 -0.00003 0.00003 0.00000 2.06334 R13 2.51998 0.00000 -0.00008 0.00010 0.00002 2.52000 R14 2.05700 0.00000 -0.00001 0.00001 0.00000 2.05700 R15 2.05384 0.00000 0.00000 0.00000 0.00001 2.05385 A1 2.03283 0.00001 0.00009 -0.00008 0.00001 2.03284 A2 2.12319 0.00000 -0.00007 0.00007 -0.00001 2.12318 A3 2.12716 0.00000 -0.00003 0.00002 -0.00001 2.12715 A4 2.07677 0.00000 -0.00002 0.00000 -0.00002 2.07674 A5 2.18668 -0.00001 -0.00012 0.00010 -0.00002 2.18665 A6 2.01970 0.00001 0.00011 -0.00010 0.00001 2.01971 A7 1.91613 -0.00002 0.00010 -0.00009 0.00000 1.91613 A8 1.91515 0.00000 0.00000 0.00004 0.00004 1.91519 A9 1.96648 0.00003 -0.00005 0.00003 -0.00002 1.96646 A10 1.86152 0.00001 0.00003 0.00002 0.00004 1.86156 A11 1.88832 0.00000 0.00000 -0.00005 -0.00005 1.88828 A12 1.91312 -0.00002 -0.00007 0.00005 -0.00002 1.91310 A13 1.91312 0.00000 -0.00008 0.00005 -0.00003 1.91310 A14 1.88832 0.00000 0.00000 -0.00005 -0.00005 1.88828 A15 1.96651 -0.00003 -0.00008 0.00003 -0.00005 1.96646 A16 1.86153 0.00000 0.00002 0.00001 0.00004 1.86156 A17 1.91516 0.00001 0.00000 0.00003 0.00003 1.91519 A18 1.91608 0.00002 0.00014 -0.00008 0.00006 1.91614 A19 2.01967 0.00001 0.00014 -0.00010 0.00004 2.01971 A20 2.18665 0.00000 -0.00010 0.00010 0.00000 2.18665 A21 2.07673 -0.00001 0.00001 0.00000 0.00001 2.07674 A22 2.12319 0.00000 -0.00007 0.00007 0.00000 2.12319 A23 2.12715 0.00000 -0.00002 0.00002 -0.00001 2.12714 A24 2.03283 0.00000 0.00010 -0.00009 0.00001 2.03284 D1 3.14118 -0.00002 -0.00109 -0.00006 -0.00114 3.14004 D2 0.00963 0.00006 0.00273 0.00024 0.00297 0.01260 D3 -0.00443 -0.00004 -0.00237 -0.00001 -0.00237 -0.00680 D4 -3.13598 0.00004 0.00145 0.00030 0.00174 -3.13424 D5 -2.10557 -0.00004 -0.00156 -0.00068 -0.00224 -2.10781 D6 -0.06504 -0.00004 -0.00147 -0.00070 -0.00216 -0.06720 D7 2.07179 -0.00004 -0.00160 -0.00058 -0.00218 2.06961 D8 1.04577 0.00004 0.00215 -0.00039 0.00175 1.04752 D9 3.08630 0.00004 0.00224 -0.00041 0.00183 3.08813 D10 -1.06005 0.00004 0.00211 -0.00029 0.00182 -1.05824 D11 1.00363 -0.00001 0.00009 -0.00012 -0.00004 1.00359 D12 -1.01992 0.00000 0.00010 -0.00014 -0.00004 -1.01995 D13 -3.14156 -0.00001 -0.00003 -0.00002 -0.00005 3.14158 D14 -1.11805 0.00000 0.00000 0.00001 0.00000 -1.11805 D15 3.14159 0.00001 0.00001 -0.00001 0.00000 3.14159 D16 1.01995 0.00000 -0.00012 0.00011 -0.00001 1.01994 D17 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D18 1.11805 0.00001 0.00002 -0.00003 -0.00002 1.11804 D19 -1.00359 0.00000 -0.00011 0.00009 -0.00003 -1.00361 D20 1.05585 0.00004 0.00182 0.00063 0.00244 1.05829 D21 -2.06817 -0.00003 -0.00180 0.00034 -0.00146 -2.06963 D22 -3.09048 0.00003 0.00166 0.00074 0.00240 -3.08808 D23 0.06869 -0.00004 -0.00195 0.00045 -0.00150 0.06718 D24 -1.04996 0.00005 0.00176 0.00073 0.00249 -1.04747 D25 2.10920 -0.00003 -0.00185 0.00044 -0.00141 2.10780 D26 -0.01528 0.00005 0.00281 -0.00008 0.00273 -0.01255 D27 3.13306 0.00002 0.00054 0.00083 0.00137 3.13443 D28 -3.13878 -0.00002 -0.00091 -0.00038 -0.00129 -3.14006 D29 0.00956 -0.00006 -0.00318 0.00053 -0.00264 0.00692 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.003225 0.001800 NO RMS Displacement 0.001092 0.001200 YES Predicted change in Energy=-7.950113D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908810 -0.208613 0.012858 2 1 0 -2.528537 0.334297 0.876290 3 1 0 -3.908102 0.054970 -0.323566 4 6 0 -2.182573 -1.143197 -0.601478 5 1 0 -2.607517 -1.662079 -1.463088 6 6 0 -0.799276 -1.573992 -0.197005 7 1 0 -0.099284 -1.406858 -1.028522 8 1 0 -0.448044 -0.955345 0.639311 9 6 0 -0.731724 -3.069202 0.198476 10 1 0 -1.082964 -3.687847 -0.637837 11 1 0 -1.431711 -3.236333 1.029998 12 6 0 0.651578 -3.500001 0.602934 13 1 0 1.076511 -2.981157 1.464572 14 6 0 1.377802 -4.434602 -0.011401 15 1 0 0.997532 -4.977494 -0.874845 16 1 0 2.377028 -4.698305 0.325123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088519 0.000000 3 H 1.086849 1.849561 0.000000 4 C 1.333520 2.118131 2.119030 0.000000 5 H 2.093265 3.076434 2.436860 1.091873 0.000000 6 C 2.521594 2.789960 3.512027 1.504226 2.209177 7 H 3.227027 3.544179 4.140169 2.142890 2.558363 8 H 2.646776 2.459226 3.730934 2.140896 3.095622 9 C 3.599601 3.907912 4.485794 2.540548 2.873915 10 H 3.982736 4.534303 4.699877 2.772311 2.666278 11 H 3.519018 3.738456 4.335588 2.758030 3.174315 12 C 4.884443 4.988958 5.855502 3.877828 4.274121 13 H 5.067273 4.933020 6.104250 4.274142 4.887047 14 C 6.019519 6.228152 6.942224 4.884446 5.067252 15 H 6.228142 6.611714 7.049457 4.988951 4.932990 16 H 6.942257 7.049500 7.906787 5.855540 6.104266 6 7 8 9 10 6 C 0.000000 7 H 1.099701 0.000000 8 H 1.097958 1.762715 0.000000 9 C 1.548102 2.160761 2.177888 0.000000 10 H 2.177887 2.514591 3.082336 1.097958 0.000000 11 H 2.160761 3.059386 2.514586 1.099701 1.762714 12 C 2.540549 2.758022 2.772321 1.504227 2.140896 13 H 2.873939 3.174339 2.666315 2.209177 3.095620 14 C 3.599612 3.519027 3.982759 2.521600 2.646778 15 H 3.907916 3.738457 4.534318 2.789969 2.459232 16 H 4.485851 4.335677 4.699946 3.512031 3.730933 11 12 13 14 15 11 H 0.000000 12 C 2.142894 0.000000 13 H 2.558349 1.091873 0.000000 14 C 3.227030 1.333525 2.093269 0.000000 15 H 3.544191 2.118136 3.076438 1.088518 0.000000 16 H 4.140134 2.119031 2.436860 1.086849 1.849562 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 2.999126 -0.203186 0.150341 2 1 0 3.036790 -1.289433 0.209691 3 1 0 3.922468 0.326342 0.370073 4 6 0 1.879428 0.441104 -0.180476 5 1 0 1.890218 1.531998 -0.225444 6 6 0 0.560266 -0.212016 -0.490221 7 1 0 0.243494 0.053691 -1.509239 8 1 0 0.673533 -1.303937 -0.470453 9 6 0 -0.560260 0.212003 0.490213 10 1 0 -0.673520 1.303925 0.470451 11 1 0 -0.243490 -0.053710 1.509230 12 6 0 -1.879426 -0.441105 0.180458 13 1 0 -1.890237 -1.531997 0.225470 14 6 0 -2.999128 0.203199 -0.150342 15 1 0 -3.036780 1.289445 -0.209710 16 1 0 -3.922514 -0.326319 -0.369911 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2761889 1.3347998 1.3143833 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4860528408 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000179 -0.000003 0.000004 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19627039. 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(RB3LYP) = -234.611710346 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0103 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 0.000010736 -0.000001034 -0.000005730 2 1 0.000002083 -0.000002313 0.000000754 3 1 0.000001651 0.000000453 -0.000003967 4 6 -0.000011997 0.000008442 -0.000001355 5 1 0.000000410 0.000007537 -0.000001819 6 6 0.000006229 0.000005053 0.000002533 7 1 0.000005242 -0.000000703 0.000003653 8 1 0.000001517 -0.000007325 0.000005726 9 6 -0.000004228 -0.000001160 -0.000006685 10 1 -0.000001621 0.000007315 -0.000005899 11 1 -0.000004095 0.000000003 -0.000003278 12 6 0.000012154 -0.000015039 0.000001967 13 1 -0.000000231 -0.000007821 0.000001895 14 6 -0.000016636 0.000000012 0.000013483 15 1 -0.000002142 0.000002613 -0.000001072 16 1 0.000000929 0.000003969 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016636 RMS 0.000006071 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 0.000019937 RMS 0.000004363 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 12 13 15 14 16 17 18 19 20 21 DE= -7.56D-07 DEPred=-7.95D-07 R= 9.51D-01 Trust test= 9.51D-01 RLast= 9.23D-03 DXMaxT set to 7.50D-02 ITU= 0 -1 1 0 -1 0 -1 1 1 1 0 0 -1 0 -1 0 1 1 0 1 ITU= 0 Eigenvalues --- 0.00228 0.00237 0.00237 0.01685 0.01873 Eigenvalues --- 0.02857 0.03166 0.03676 0.03861 0.03986 Eigenvalues --- 0.04067 0.04874 0.05314 0.08277 0.09282 Eigenvalues --- 0.12582 0.12849 0.14002 0.15856 0.15999 Eigenvalues --- 0.16000 0.16001 0.16276 0.19322 0.20741 Eigenvalues --- 0.21999 0.22269 0.25439 0.28497 0.28519 Eigenvalues --- 0.28756 0.34770 0.36765 0.37170 0.37210 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37239 Eigenvalues --- 0.37305 0.62150 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.02384045D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.87445 0.01951 0.07991 0.01906 0.00707 Iteration 1 RMS(Cart)= 0.00007246 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R2 2.05385 0.00000 0.00000 0.00001 0.00000 2.05385 R3 2.51999 -0.00001 -0.00002 0.00000 -0.00002 2.51997 R4 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R5 2.84257 0.00001 0.00001 0.00003 0.00004 2.84262 R6 2.07813 0.00000 -0.00001 0.00001 0.00000 2.07813 R7 2.07484 0.00000 -0.00001 0.00000 0.00000 2.07484 R8 2.92549 0.00000 0.00001 -0.00002 -0.00001 2.92548 R9 2.07484 0.00000 -0.00001 0.00000 0.00000 2.07484 R10 2.07813 0.00000 -0.00001 0.00001 0.00000 2.07813 R11 2.84258 0.00001 0.00001 0.00002 0.00004 2.84261 R12 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R13 2.52000 -0.00002 -0.00002 -0.00002 -0.00004 2.51996 R14 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R15 2.05385 0.00000 0.00000 0.00001 0.00000 2.05385 A1 2.03284 0.00000 0.00000 0.00003 0.00003 2.03287 A2 2.12318 0.00000 -0.00001 0.00000 -0.00001 2.12317 A3 2.12715 0.00000 0.00001 -0.00003 -0.00002 2.12713 A4 2.07674 0.00000 0.00000 -0.00001 -0.00001 2.07673 A5 2.18665 0.00000 0.00000 -0.00003 -0.00003 2.18662 A6 2.01971 0.00001 0.00001 0.00004 0.00004 2.01975 A7 1.91613 0.00000 0.00003 0.00000 0.00003 1.91617 A8 1.91519 0.00000 0.00001 0.00001 0.00002 1.91521 A9 1.96646 0.00000 -0.00003 0.00001 -0.00002 1.96645 A10 1.86156 0.00000 0.00001 0.00000 0.00002 1.86158 A11 1.88828 0.00000 0.00000 -0.00001 -0.00001 1.88827 A12 1.91310 0.00000 -0.00002 -0.00002 -0.00004 1.91305 A13 1.91310 0.00000 -0.00002 -0.00002 -0.00004 1.91305 A14 1.88828 0.00000 0.00000 -0.00001 -0.00001 1.88827 A15 1.96646 0.00000 -0.00003 0.00001 -0.00002 1.96645 A16 1.86156 0.00000 0.00001 0.00000 0.00002 1.86158 A17 1.91519 0.00000 0.00001 0.00002 0.00002 1.91521 A18 1.91614 0.00000 0.00003 -0.00001 0.00003 1.91616 A19 2.01971 0.00001 0.00001 0.00004 0.00005 2.01975 A20 2.18665 0.00000 0.00000 -0.00003 -0.00003 2.18662 A21 2.07674 0.00000 0.00000 -0.00001 -0.00002 2.07673 A22 2.12319 0.00000 -0.00001 0.00000 -0.00001 2.12317 A23 2.12714 0.00000 0.00001 -0.00003 -0.00002 2.12712 A24 2.03284 0.00000 0.00000 0.00003 0.00003 2.03288 D1 3.14004 0.00000 -0.00003 0.00001 -0.00002 3.14001 D2 0.01260 0.00000 -0.00004 0.00006 0.00002 0.01262 D3 -0.00680 0.00000 0.00008 -0.00003 0.00005 -0.00675 D4 -3.13424 0.00000 0.00006 0.00003 0.00009 -3.13415 D5 -2.10781 0.00000 0.00024 -0.00021 0.00002 -2.10779 D6 -0.06720 0.00000 0.00028 -0.00020 0.00008 -0.06713 D7 2.06961 0.00000 0.00023 -0.00021 0.00002 2.06964 D8 1.04752 0.00000 0.00022 -0.00016 0.00007 1.04759 D9 3.08813 0.00000 0.00026 -0.00014 0.00012 3.08825 D10 -1.05824 0.00000 0.00022 -0.00015 0.00007 -1.05817 D11 1.00359 0.00000 0.00003 0.00000 0.00003 1.00362 D12 -1.01995 0.00000 0.00003 0.00001 0.00003 -1.01992 D13 3.14158 0.00000 0.00000 0.00001 0.00002 -3.14159 D14 -1.11805 0.00000 0.00000 0.00000 0.00000 -1.11805 D15 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D16 1.01994 0.00000 -0.00002 0.00001 -0.00001 1.01993 D17 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D18 1.11804 0.00000 0.00000 0.00002 0.00002 1.11805 D19 -1.00361 0.00000 -0.00003 0.00003 0.00000 -1.00361 D20 1.05829 0.00000 -0.00024 0.00011 -0.00013 1.05816 D21 -2.06963 0.00000 -0.00021 0.00020 -0.00001 -2.06964 D22 -3.08808 0.00000 -0.00029 0.00011 -0.00018 -3.08826 D23 0.06718 0.00000 -0.00026 0.00020 -0.00006 0.06712 D24 -1.04747 0.00000 -0.00025 0.00012 -0.00012 -1.04759 D25 2.10780 0.00000 -0.00022 0.00021 -0.00001 2.10779 D26 -0.01255 0.00000 0.00002 -0.00008 -0.00005 -0.01261 D27 3.13443 -0.00001 -0.00005 -0.00025 -0.00029 3.13414 D28 -3.14006 0.00000 0.00005 0.00001 0.00007 -3.14000 D29 0.00692 -0.00001 -0.00002 -0.00016 -0.00017 0.00674 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000310 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-5.004006D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5042 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0997 -DE/DX = 0.0 ! ! R7 R(6,8) 1.098 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5481 -DE/DX = 0.0 ! ! R9 R(9,10) 1.098 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0997 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4732 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6495 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8767 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9886 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.286 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7208 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7864 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7323 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.6701 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6598 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.1904 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.6125 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.6124 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.1904 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6701 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6598 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7322 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7866 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7208 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.286 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9887 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.6496 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8764 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4733 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9109 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.7219 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.3896 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.5786 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -120.7688 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -3.8504 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 118.5801 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 60.0186 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 176.937 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -60.6325 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 57.5017 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.4391 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -180.0007 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -64.0596 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -180.0004 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.438 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -180.0005 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 64.0587 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -57.5029 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 60.6357 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -118.581 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -176.934 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 3.8493 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -60.0155 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 120.7678 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.7193 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.5896 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9125 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.3964 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908810 -0.208613 0.012858 2 1 0 -2.528537 0.334297 0.876290 3 1 0 -3.908102 0.054970 -0.323566 4 6 0 -2.182573 -1.143197 -0.601478 5 1 0 -2.607517 -1.662079 -1.463088 6 6 0 -0.799276 -1.573992 -0.197005 7 1 0 -0.099284 -1.406858 -1.028522 8 1 0 -0.448044 -0.955345 0.639311 9 6 0 -0.731724 -3.069202 0.198476 10 1 0 -1.082964 -3.687847 -0.637837 11 1 0 -1.431711 -3.236333 1.029998 12 6 0 0.651578 -3.500001 0.602934 13 1 0 1.076511 -2.981157 1.464572 14 6 0 1.377802 -4.434602 -0.011401 15 1 0 0.997532 -4.977494 -0.874845 16 1 0 2.377028 -4.698305 0.325123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088519 0.000000 3 H 1.086849 1.849561 0.000000 4 C 1.333520 2.118131 2.119030 0.000000 5 H 2.093265 3.076434 2.436860 1.091873 0.000000 6 C 2.521594 2.789960 3.512027 1.504226 2.209177 7 H 3.227027 3.544179 4.140169 2.142890 2.558363 8 H 2.646776 2.459226 3.730934 2.140896 3.095622 9 C 3.599601 3.907912 4.485794 2.540548 2.873915 10 H 3.982736 4.534303 4.699877 2.772311 2.666278 11 H 3.519018 3.738456 4.335588 2.758030 3.174315 12 C 4.884443 4.988958 5.855502 3.877828 4.274121 13 H 5.067273 4.933020 6.104250 4.274142 4.887047 14 C 6.019519 6.228152 6.942224 4.884446 5.067252 15 H 6.228142 6.611714 7.049457 4.988951 4.932990 16 H 6.942257 7.049500 7.906787 5.855540 6.104266 6 7 8 9 10 6 C 0.000000 7 H 1.099701 0.000000 8 H 1.097958 1.762715 0.000000 9 C 1.548102 2.160761 2.177888 0.000000 10 H 2.177887 2.514591 3.082336 1.097958 0.000000 11 H 2.160761 3.059386 2.514586 1.099701 1.762714 12 C 2.540549 2.758022 2.772321 1.504227 2.140896 13 H 2.873939 3.174339 2.666315 2.209177 3.095620 14 C 3.599612 3.519027 3.982759 2.521600 2.646778 15 H 3.907916 3.738457 4.534318 2.789969 2.459232 16 H 4.485851 4.335677 4.699946 3.512031 3.730933 11 12 13 14 15 11 H 0.000000 12 C 2.142894 0.000000 13 H 2.558349 1.091873 0.000000 14 C 3.227030 1.333525 2.093269 0.000000 15 H 3.544191 2.118136 3.076438 1.088518 0.000000 16 H 4.140134 2.119031 2.436860 1.086849 1.849562 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 2.999126 -0.203186 0.150341 2 1 0 3.036790 -1.289433 0.209691 3 1 0 3.922468 0.326342 0.370073 4 6 0 1.879428 0.441104 -0.180476 5 1 0 1.890218 1.531998 -0.225444 6 6 0 0.560266 -0.212016 -0.490221 7 1 0 0.243494 0.053691 -1.509239 8 1 0 0.673533 -1.303937 -0.470453 9 6 0 -0.560260 0.212003 0.490213 10 1 0 -0.673520 1.303925 0.470451 11 1 0 -0.243490 -0.053710 1.509230 12 6 0 -1.879426 -0.441105 0.180458 13 1 0 -1.890237 -1.531997 0.225470 14 6 0 -2.999128 0.203199 -0.150342 15 1 0 -3.036780 1.289445 -0.209710 16 1 0 -3.922514 -0.326319 -0.369911 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2761889 1.3347998 1.3143833 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63050 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47486 -0.45812 -0.43914 Alpha occ. eigenvalues -- -0.40102 -0.39953 -0.38019 -0.35061 -0.33829 Alpha occ. eigenvalues -- -0.32900 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02739 0.10997 0.11370 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15796 0.18784 0.18826 Alpha virt. eigenvalues -- 0.19139 0.20591 0.24365 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37520 0.37743 0.48794 0.51648 0.53034 Alpha virt. eigenvalues -- 0.53184 0.54844 0.58048 0.60560 0.60757 Alpha virt. eigenvalues -- 0.65081 0.66975 0.67849 0.68781 0.70382 Alpha virt. eigenvalues -- 0.74650 0.76288 0.79367 0.83500 0.84897 Alpha virt. eigenvalues -- 0.86694 0.87552 0.90044 0.90131 0.93155 Alpha virt. eigenvalues -- 0.93340 0.95925 0.96571 0.99380 1.10444 Alpha virt. eigenvalues -- 1.17500 1.18916 1.30460 1.30961 1.33670 Alpha virt. eigenvalues -- 1.37830 1.47345 1.48765 1.60929 1.62167 Alpha virt. eigenvalues -- 1.67715 1.71132 1.75445 1.85538 1.90209 Alpha virt. eigenvalues -- 1.91170 1.94122 1.98935 1.99920 2.01711 Alpha virt. eigenvalues -- 2.08911 2.13625 2.20151 2.23353 2.25379 Alpha virt. eigenvalues -- 2.34888 2.35741 2.41824 2.46356 2.51938 Alpha virt. eigenvalues -- 2.59878 2.61725 2.78455 2.78806 2.85130 Alpha virt. eigenvalues -- 2.93622 4.10562 4.12832 4.18610 4.32155 Alpha virt. eigenvalues -- 4.39383 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007058 0.368713 0.365380 0.684989 -0.047486 -0.032339 2 H 0.368713 0.574903 -0.043779 -0.035266 0.006119 -0.012413 3 H 0.365380 -0.043779 0.568432 -0.024700 -0.008197 0.004903 4 C 0.684989 -0.035266 -0.024700 4.770397 0.367100 0.388353 5 H -0.047486 0.006119 -0.008197 0.367100 0.610142 -0.056903 6 C -0.032339 -0.012413 0.004903 0.388353 -0.056903 5.054553 7 H 0.000816 0.000154 -0.000207 -0.032383 -0.001953 0.363108 8 H -0.006775 0.007094 0.000054 -0.037952 0.005401 0.367802 9 C -0.001596 0.000191 -0.000103 -0.041041 -0.002106 0.351918 10 H 0.000083 0.000020 0.000005 -0.002065 0.004042 -0.038444 11 H 0.001651 0.000066 -0.000051 0.000502 -0.000168 -0.044002 12 C -0.000045 -0.000008 0.000002 0.003960 0.000030 -0.041042 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002106 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001595 15 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 7 8 9 10 11 12 1 C 0.000816 -0.006775 -0.001596 0.000083 0.001651 -0.000045 2 H 0.000154 0.007094 0.000191 0.000020 0.000066 -0.000008 3 H -0.000207 0.000054 -0.000103 0.000005 -0.000051 0.000002 4 C -0.032383 -0.037952 -0.041041 -0.002065 0.000502 0.003960 5 H -0.001953 0.005401 -0.002106 0.004042 -0.000168 0.000030 6 C 0.363108 0.367802 0.351918 -0.038444 -0.044002 -0.041042 7 H 0.596251 -0.035491 -0.044002 -0.004590 0.006300 0.000502 8 H -0.035491 0.597698 -0.038444 0.005350 -0.004590 -0.002065 9 C -0.044002 -0.038444 5.054550 0.367803 0.363109 0.388354 10 H -0.004590 0.005350 0.367803 0.597697 -0.035491 -0.037952 11 H 0.006300 -0.004590 0.363109 -0.035491 0.596247 -0.032381 12 C 0.000502 -0.002065 0.388354 -0.037952 -0.032381 4.770400 13 H -0.000168 0.004041 -0.056903 0.005401 -0.001953 0.367100 14 C 0.001651 0.000082 -0.032339 -0.006775 0.000816 0.684986 15 H 0.000066 0.000020 -0.012412 0.007094 0.000154 -0.035266 16 H -0.000051 0.000005 0.004903 0.000054 -0.000207 -0.024700 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 -0.000008 0.000002 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002106 -0.001595 0.000191 -0.000103 7 H -0.000168 0.001651 0.000066 -0.000051 8 H 0.004041 0.000082 0.000020 0.000005 9 C -0.056903 -0.032339 -0.012412 0.004903 10 H 0.005401 -0.006775 0.007094 0.000054 11 H -0.001953 0.000816 0.000154 -0.000207 12 C 0.367100 0.684986 -0.035266 -0.024700 13 H 0.610141 -0.047486 0.006119 -0.008197 14 C -0.047486 5.007060 0.368713 0.365380 15 H 0.006119 0.368713 0.574901 -0.043778 16 H -0.008197 0.365380 -0.043778 0.568431 Mulliken charges: 1 1 C -0.340448 2 H 0.134205 3 H 0.138260 4 C -0.041875 5 H 0.123973 6 C -0.301882 7 H 0.149996 8 H 0.137768 9 C -0.301883 10 H 0.137769 11 H 0.149998 12 C -0.041876 13 H 0.123974 14 C -0.340448 15 H 0.134206 16 H 0.138261 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067982 4 C 0.082098 6 C -0.014118 9 C -0.014116 12 C 0.082098 14 C -0.067980 Electronic spatial extent (au): = 926.2550 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3807 YY= -35.8020 ZZ= -40.5347 XY= 0.1558 XZ= 1.1415 YZ= -0.4379 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1416 YY= 2.4371 ZZ= -2.2956 XY= 0.1558 XZ= 1.1415 YZ= -0.4379 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0018 YYY= 0.0000 ZZZ= 0.0002 XYY= 0.0000 XXY= -0.0001 XXZ= 0.0019 XZZ= 0.0004 YZZ= 0.0000 YYZ= 0.0001 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.4504 YYYY= -100.4538 ZZZZ= -83.7548 XXXY= 8.2773 XXXZ= 27.2913 YYYX= -1.1999 YYYZ= -0.9506 ZZZX= -0.3420 ZZZY= -0.9014 XXYY= -187.1091 XXZZ= -215.9064 YYZZ= -33.4088 XXYZ= -0.1984 YYXZ= 0.4411 ZZXY= 0.0975 N-N= 2.114860528408D+02 E-N=-9.649386272669D+02 KE= 2.322229892353D+02 1\1\GINC-CX1-29-9-3\FOpt\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\22-Oct-2013 \0\\# opt b3lyp/6-31g(d) geom=connectivity\\1,5-hexadiene optimisation anti 6-31G(d)\\0,1\C,-2.9088095578,-0.2086126366,0.0128579048\H,-2.52 85374888,0.3342968516,0.8762903744\H,-3.9081016894,0.0549697035,-0.323 5664243\C,-2.1825731428,-1.1431967147,-0.6014782624\H,-2.6075173151,-1 .6620788687,-1.4630879562\C,-0.7992756153,-1.5739921135,-0.1970050383\ H,-0.0992835496,-1.4068583655,-1.0285218729\H,-0.4480437831,-0.9553453 073,0.6393106604\C,-0.731723912,-3.069201563,0.1984760323\H,-1.0829637 065,-3.6878469033,-0.6378371087\H,-1.4317109536,-3.2363331402,1.029997 6042\C,0.6515778685,-3.5000010557,0.6029340477\H,1.0765112438,-2.98115 7203,1.4645718852\C,1.3778016905,-4.4346023007,-0.0114013905\H,0.99753 17004,-4.9774941587,-0.8748453517\H,2.3770282208,-4.6983054243,0.32512 2806\\Version=ES64L-G09RevD.01\State=1-A\HF=-234.6117103\RMSD=6.710e-0 9\RMSF=6.071e-06\Dipole=-0.0000144,-0.0000389,0.0000318\Quadrupole=0.2 963442,-0.8919121,0.5955679,-0.2556993,0.8404055,1.5976592\PG=C01 [X(C 6H10)]\\@ WISDOM IS KNOWING WHAT TO DO, SKILL IS KNOWING HOW TO DO IT, AND VIRTUE IS NOT DOING IT. Job cpu time: 0 days 0 hours 12 minutes 25.4 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 12:51:19 2013.