Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/70485/Gau-2802.inp -scrdir=/home/scan-user-1/run/70485/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 2803. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 28-Jan-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3712486.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=15/3(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=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.87049 -0.45408 0.16874 C -2.95634 0.21967 -0.14634 H -1.89108 -1.5308 0.16452 H -3.87323 -0.27337 -0.40785 H -2.97452 1.29413 -0.15316 C -0.54387 0.16908 0.52747 C 0.54406 -0.17064 -0.52727 H -0.21038 -0.19873 1.49285 H -0.64885 1.24609 0.60294 H 0.65002 -1.24764 -0.60167 H 0.21003 0.19592 -1.49292 C 1.87007 0.45411 -0.16941 C 2.95652 -0.21814 0.14674 H 1.88959 1.53086 -0.16671 H 3.87293 0.27616 0.40749 H 2.97579 -1.29258 0.15492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3162 estimate D2E/DX2 ! ! R2 R(1,3) 1.0769 estimate D2E/DX2 ! ! R3 R(1,6) 1.5089 estimate D2E/DX2 ! ! R4 R(2,4) 1.0734 estimate D2E/DX2 ! ! R5 R(2,5) 1.0746 estimate D2E/DX2 ! ! R6 R(6,7) 1.5529 estimate D2E/DX2 ! ! R7 R(6,8) 1.0856 estimate D2E/DX2 ! ! R8 R(6,9) 1.0847 estimate D2E/DX2 ! ! R9 R(7,10) 1.0848 estimate D2E/DX2 ! ! R10 R(7,11) 1.0856 estimate D2E/DX2 ! ! R11 R(7,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.3162 estimate D2E/DX2 ! ! R13 R(12,14) 1.0769 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.6756 estimate D2E/DX2 ! ! A2 A(2,1,6) 124.8088 estimate D2E/DX2 ! ! A3 A(3,1,6) 115.5078 estimate D2E/DX2 ! ! A4 A(1,2,4) 121.8653 estimate D2E/DX2 ! ! A5 A(1,2,5) 121.8227 estimate D2E/DX2 ! ! A6 A(4,2,5) 116.3118 estimate D2E/DX2 ! ! A7 A(1,6,7) 111.3533 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.973 estimate D2E/DX2 ! ! A9 A(1,6,9) 109.9673 estimate D2E/DX2 ! ! A10 A(7,6,8) 108.3409 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4058 estimate D2E/DX2 ! ! A12 A(8,6,9) 107.7135 estimate D2E/DX2 ! ! A13 A(6,7,10) 109.4037 estimate D2E/DX2 ! ! A14 A(6,7,11) 108.346 estimate D2E/DX2 ! ! A15 A(6,7,12) 111.347 estimate D2E/DX2 ! ! A16 A(10,7,11) 107.7157 estimate D2E/DX2 ! ! A17 A(10,7,12) 109.9691 estimate D2E/DX2 ! ! A18 A(11,7,12) 109.9728 estimate D2E/DX2 ! ! A19 A(7,12,13) 124.8147 estimate D2E/DX2 ! ! A20 A(7,12,14) 115.5001 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6773 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8637 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8235 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3124 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.1707 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 179.9903 estimate D2E/DX2 ! ! D3 D(6,1,2,4) 179.1094 estimate D2E/DX2 ! ! D4 D(6,1,2,5) -1.071 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -114.6985 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 125.1973 estimate D2E/DX2 ! ! D7 D(2,1,6,9) 6.7416 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 64.2798 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -55.8244 estimate D2E/DX2 ! ! D10 D(3,1,6,9) -174.2801 estimate D2E/DX2 ! ! D11 D(1,6,7,10) -58.3146 estimate D2E/DX2 ! ! D12 D(1,6,7,11) 58.8595 estimate D2E/DX2 ! ! D13 D(1,6,7,12) 179.9222 estimate D2E/DX2 ! ! D14 D(8,6,7,10) 62.7489 estimate D2E/DX2 ! ! D15 D(8,6,7,11) 179.923 estimate D2E/DX2 ! ! D16 D(8,6,7,12) -59.0143 estimate D2E/DX2 ! ! D17 D(9,6,7,10) 179.9188 estimate D2E/DX2 ! ! D18 D(9,6,7,11) -62.9071 estimate D2E/DX2 ! ! D19 D(9,6,7,12) 58.1555 estimate D2E/DX2 ! ! D20 D(6,7,12,13) 114.6624 estimate D2E/DX2 ! ! D21 D(6,7,12,14) -64.3092 estimate D2E/DX2 ! ! D22 D(10,7,12,13) -6.772 estimate D2E/DX2 ! ! D23 D(10,7,12,14) 174.2564 estimate D2E/DX2 ! ! D24 D(11,7,12,13) -125.2313 estimate D2E/DX2 ! ! D25 D(11,7,12,14) 55.7971 estimate D2E/DX2 ! ! D26 D(7,12,13,15) -179.113 estimate D2E/DX2 ! ! D27 D(7,12,13,16) 1.0885 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.1813 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9798 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 -1.870489 -0.454077 0.168743 2 6 0 -2.956342 0.219665 -0.146336 3 1 0 -1.891080 -1.530795 0.164522 4 1 0 -3.873226 -0.273369 -0.407849 5 1 0 -2.974521 1.294130 -0.153161 6 6 0 -0.543867 0.169075 0.527469 7 6 0 0.544057 -0.170636 -0.527267 8 1 0 -0.210376 -0.198730 1.492847 9 1 0 -0.648845 1.246091 0.602939 10 1 0 0.650022 -1.247643 -0.601673 11 1 0 0.210033 0.195918 -1.492920 12 6 0 1.870065 0.454111 -0.169412 13 6 0 2.956522 -0.218144 0.146736 14 1 0 1.889593 1.530863 -0.166710 15 1 0 3.872933 0.276158 0.407494 16 1 0 2.975791 -1.292584 0.154917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316161 0.000000 3 H 1.076923 2.072565 0.000000 4 H 2.091906 1.073381 2.416119 0.000000 5 H 2.092543 1.074640 3.042198 1.824716 0.000000 6 C 1.508950 2.505316 2.199152 3.486432 2.763528 7 C 2.528794 3.542631 2.873760 4.420091 3.829606 8 H 2.138791 3.225260 2.522620 4.127310 3.546614 9 H 2.138109 2.634294 3.073508 3.705008 2.445969 10 H 2.752501 3.919973 2.669163 4.631042 4.449616 11 H 2.740837 3.440899 3.184859 4.250954 3.625246 12 C 3.864052 4.832153 4.265862 5.794089 4.916900 13 C 4.832824 5.936289 5.022212 6.852450 6.128147 14 H 4.265059 5.020233 4.876162 6.043466 4.869890 15 H 5.794579 6.851928 6.045491 7.808312 6.945375 16 H 4.918304 6.129262 4.872707 6.947268 6.495553 6 7 8 9 10 6 C 0.000000 7 C 1.552884 0.000000 8 H 1.085565 2.156576 0.000000 9 H 1.084749 2.169677 1.752626 0.000000 10 H 2.169660 1.084762 2.495499 3.058898 0.000000 11 H 2.156631 1.085550 3.040937 2.496630 1.752649 12 C 2.528627 1.508863 2.741813 2.751121 2.138065 13 C 3.542262 2.505299 3.441168 3.918007 2.634374 14 H 2.873687 2.198992 3.186768 2.667793 3.073406 15 H 4.419727 3.486376 4.251696 4.628763 3.705070 16 H 3.829260 2.763598 3.624670 4.447874 2.446150 11 12 13 14 15 11 H 0.000000 12 C 2.138701 0.000000 13 C 3.225387 1.316155 0.000000 14 H 2.522267 1.076932 2.072586 0.000000 15 H 4.127329 2.091881 1.073377 2.416119 0.000000 16 H 3.546889 2.092549 1.074644 3.042223 1.824722 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.870489 -0.454077 0.168743 2 6 0 -2.956342 0.219665 -0.146336 3 1 0 -1.891080 -1.530795 0.164522 4 1 0 -3.873226 -0.273369 -0.407849 5 1 0 -2.974521 1.294130 -0.153161 6 6 0 -0.543867 0.169075 0.527469 7 6 0 0.544057 -0.170636 -0.527267 8 1 0 -0.210376 -0.198730 1.492847 9 1 0 -0.648845 1.246091 0.602939 10 1 0 0.650022 -1.247643 -0.601673 11 1 0 0.210033 0.195918 -1.492920 12 6 0 1.870065 0.454111 -0.169412 13 6 0 2.956522 -0.218144 0.146736 14 1 0 1.889593 1.530863 -0.166710 15 1 0 3.872933 0.276158 0.407494 16 1 0 2.975791 -1.292584 0.154917 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9064867 1.3637663 1.3465401 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0916218461 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609549191 A.U. after 13 cycles Convg = 0.2471D-08 -V/T = 2.0091 ********************************************************************** 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 -- -10.18343 -10.18325 -10.18231 -10.18231 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81015 -0.77125 -0.71179 -0.63159 Alpha occ. eigenvalues -- -0.55832 -0.54967 -0.47882 -0.46003 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40158 -0.38037 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32615 -0.26174 -0.24779 Alpha virt. eigenvalues -- 0.02333 0.03336 0.11079 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15106 0.15611 0.16311 0.19169 0.19233 Alpha virt. eigenvalues -- 0.19683 0.20900 0.24097 0.29673 0.31577 Alpha virt. eigenvalues -- 0.37757 0.38180 0.48662 0.50991 0.53037 Alpha virt. eigenvalues -- 0.53214 0.54911 0.58118 0.60414 0.60609 Alpha virt. eigenvalues -- 0.65289 0.67156 0.68469 0.69642 0.70104 Alpha virt. eigenvalues -- 0.75213 0.76895 0.79559 0.84319 0.85744 Alpha virt. eigenvalues -- 0.87449 0.88792 0.90953 0.91331 0.94481 Alpha virt. eigenvalues -- 0.94558 0.96766 0.97901 1.00197 1.11371 Alpha virt. eigenvalues -- 1.18438 1.19742 1.31242 1.32493 1.34804 Alpha virt. eigenvalues -- 1.37442 1.47139 1.49152 1.60032 1.61917 Alpha virt. eigenvalues -- 1.68261 1.71869 1.75972 1.84560 1.91061 Alpha virt. eigenvalues -- 1.92667 1.95281 2.00599 2.00713 2.02947 Alpha virt. eigenvalues -- 2.10828 2.14552 2.21388 2.25218 2.26407 Alpha virt. eigenvalues -- 2.37024 2.38052 2.43404 2.47889 2.51598 Alpha virt. eigenvalues -- 2.61156 2.64059 2.79177 2.80633 2.87303 Alpha virt. eigenvalues -- 2.94869 4.11921 4.14379 4.19008 4.33365 Alpha virt. eigenvalues -- 4.40023 4.51778 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.758346 0.696100 0.368935 -0.024943 -0.035488 0.389184 2 C 0.696100 4.993755 -0.049097 0.366702 0.370518 -0.032568 3 H 0.368935 -0.049097 0.610592 -0.008987 0.006652 -0.057380 4 H -0.024943 0.366702 -0.008987 0.570548 -0.045746 0.005339 5 H -0.035488 0.370518 0.006652 -0.045746 0.575943 -0.013611 6 C 0.389184 -0.032568 -0.057380 0.005339 -0.013611 5.051663 7 C -0.043166 -0.002432 -0.001884 -0.000113 0.000234 0.355102 8 H -0.031323 0.001485 -0.002376 -0.000224 0.000174 0.364670 9 H -0.037342 -0.007217 0.005549 0.000047 0.007240 0.369337 10 H -0.002156 0.000078 0.003945 0.000006 0.000025 -0.038279 11 H 0.000367 0.002029 -0.000183 -0.000066 0.000100 -0.043147 12 C 0.004242 -0.000025 0.000007 0.000002 -0.000013 -0.043170 13 C -0.000024 -0.000002 0.000001 0.000000 0.000000 -0.002425 14 H 0.000007 0.000001 0.000006 0.000000 0.000000 -0.001895 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000113 16 H -0.000013 0.000000 0.000000 0.000000 0.000000 0.000233 7 8 9 10 11 12 1 C -0.043166 -0.031323 -0.037342 -0.002156 0.000367 0.004242 2 C -0.002432 0.001485 -0.007217 0.000078 0.002029 -0.000025 3 H -0.001884 -0.002376 0.005549 0.003945 -0.000183 0.000007 4 H -0.000113 -0.000224 0.000047 0.000006 -0.000066 0.000002 5 H 0.000234 0.000174 0.007240 0.000025 0.000100 -0.000013 6 C 0.355102 0.364670 0.369337 -0.038279 -0.043147 -0.043170 7 C 5.051614 -0.043107 -0.038327 0.369300 0.364690 0.389261 8 H -0.043107 0.592121 -0.035778 -0.004727 0.006382 0.000362 9 H -0.038327 -0.035778 0.594849 0.005537 -0.004700 -0.002165 10 H 0.369300 -0.004727 0.005537 0.594876 -0.035782 -0.037329 11 H 0.364690 0.006382 -0.004700 -0.035782 0.592114 -0.031324 12 C 0.389261 0.000362 -0.002165 -0.037329 -0.031324 4.758280 13 C -0.032584 0.002027 0.000078 -0.007223 0.001488 0.696093 14 H -0.057393 -0.000184 0.003960 0.005551 -0.002381 0.368941 15 H 0.005339 -0.000066 0.000005 0.000047 -0.000224 -0.024937 16 H -0.013609 0.000100 0.000025 0.007239 0.000174 -0.035490 13 14 15 16 1 C -0.000024 0.000007 0.000002 -0.000013 2 C -0.000002 0.000001 0.000000 0.000000 3 H 0.000001 0.000006 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.002425 -0.001895 -0.000113 0.000233 7 C -0.032584 -0.057393 0.005339 -0.013609 8 H 0.002027 -0.000184 -0.000066 0.000100 9 H 0.000078 0.003960 0.000005 0.000025 10 H -0.007223 0.005551 0.000047 0.007239 11 H 0.001488 -0.002381 -0.000224 0.000174 12 C 0.696093 0.368941 -0.024937 -0.035490 13 C 4.993768 -0.049093 0.366699 0.370518 14 H -0.049093 0.610594 -0.008987 0.006652 15 H 0.366699 -0.008987 0.570544 -0.045745 16 H 0.370518 0.006652 -0.045745 0.575943 Mulliken atomic charges: 1 1 C -0.042729 2 C -0.339326 3 H 0.124221 4 H 0.137435 5 H 0.133973 6 C -0.302941 7 C -0.302926 8 H 0.150464 9 H 0.138900 10 H 0.138893 11 H 0.150463 12 C -0.042736 13 C -0.339321 14 H 0.124223 15 H 0.137436 16 H 0.133972 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.081492 2 C -0.067918 6 C -0.013576 7 C -0.013571 12 C 0.081487 13 C -0.067913 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.2404 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= -0.0002 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4333 YY= -35.6271 ZZ= -40.3328 XY= 0.1198 XZ= 1.2059 YZ= -0.2620 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3022 YY= 2.5040 ZZ= -2.2018 XY= 0.1198 XZ= 1.2059 YZ= -0.2620 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 0.0009 ZZZ= -0.0010 XYY= 0.0009 XXY= 0.0023 XXZ= -0.0022 XZZ= -0.0004 YZZ= -0.0020 YYZ= 0.0008 XYZ= -0.0059 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1015.0162 YYYY= -98.7754 ZZZZ= -86.3271 XXXY= 6.3048 XXXZ= 27.8068 YYYX= -0.9413 YYYZ= -0.2332 ZZZX= -0.1018 ZZZY= -1.1444 XXYY= -182.6459 XXZZ= -209.6785 YYZZ= -33.1637 XXYZ= 1.1599 YYXZ= 0.2587 ZZXY= 0.1617 N-N= 2.130916218461D+02 E-N=-9.683836375202D+02 KE= 2.325010836035D+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 0.019021508 0.001584765 0.007196158 2 6 -0.010331706 0.004730018 -0.002945505 3 1 -0.000417389 -0.010248723 -0.000323871 4 1 -0.008666579 -0.004412860 -0.002537586 5 1 -0.000127513 0.010020728 0.000032039 6 6 -0.003612984 -0.008521467 -0.012536244 7 6 0.003575363 0.008494014 0.012527340 8 1 0.002841049 -0.002114381 0.007750305 9 1 -0.000989722 0.008120846 0.001377387 10 1 0.000988418 -0.008112976 -0.001378038 11 1 -0.002846682 0.002115585 -0.007757322 12 6 -0.018994226 -0.001585079 -0.007179861 13 6 0.010345157 -0.004721129 0.002933711 14 1 0.000416908 0.010244290 0.000313984 15 1 0.008664208 0.004424207 0.002538021 16 1 0.000134190 -0.010017836 -0.000010520 ------------------------------------------------------------------- Cartesian Forces: Max 0.019021508 RMS 0.007199094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022384345 RMS 0.005331993 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 --- 0.00230 0.00648 0.00649 0.01715 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04206 0.05449 0.05449 0.09092 0.09093 Eigenvalues --- 0.12675 0.12676 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27407 0.31456 0.31465 Eigenvalues --- 0.35330 0.35332 0.35425 0.35427 0.36368 Eigenvalues --- 0.36369 0.36649 0.36650 0.36806 0.36807 Eigenvalues --- 0.62898 0.62899 RFO step: Lambda=-4.26543097D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02349980 RMS(Int)= 0.00008666 Iteration 2 RMS(Cart)= 0.00008909 RMS(Int)= 0.00001711 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48718 0.02238 0.00000 0.03534 0.03534 2.52252 R2 2.03509 0.01026 0.00000 0.02788 0.02788 2.06297 R3 2.85150 -0.00057 0.00000 -0.00177 -0.00177 2.84973 R4 2.02840 0.01005 0.00000 0.02699 0.02699 2.05539 R5 2.03078 0.01002 0.00000 0.02703 0.02703 2.05780 R6 2.93453 0.00005 0.00000 0.00019 0.00019 2.93472 R7 2.05142 0.00848 0.00000 0.02372 0.02372 2.07514 R8 2.04988 0.00825 0.00000 0.02302 0.02302 2.07290 R9 2.04990 0.00824 0.00000 0.02300 0.02300 2.07290 R10 2.05139 0.00849 0.00000 0.02374 0.02374 2.07514 R11 2.85134 -0.00052 0.00000 -0.00162 -0.00162 2.84972 R12 2.48717 0.02238 0.00000 0.03535 0.03535 2.52252 R13 2.03511 0.01025 0.00000 0.02786 0.02786 2.06297 R14 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 R15 2.03078 0.01002 0.00000 0.02702 0.02702 2.05780 A1 2.08873 -0.00108 0.00000 -0.00530 -0.00530 2.08343 A2 2.17832 0.00157 0.00000 0.00697 0.00697 2.18530 A3 2.01599 -0.00049 0.00000 -0.00172 -0.00172 2.01427 A4 2.12695 0.00035 0.00000 0.00215 0.00215 2.12911 A5 2.12621 -0.00024 0.00000 -0.00149 -0.00149 2.12472 A6 2.03002 -0.00011 0.00000 -0.00067 -0.00067 2.02936 A7 1.94348 0.00303 0.00000 0.01627 0.01624 1.95972 A8 1.91939 -0.00055 0.00000 -0.00060 -0.00060 1.91879 A9 1.91929 -0.00120 0.00000 -0.00429 -0.00435 1.91494 A10 1.89091 -0.00107 0.00000 -0.00496 -0.00498 1.88593 A11 1.90949 -0.00025 0.00000 0.00230 0.00228 1.91177 A12 1.87996 -0.00007 0.00000 -0.00958 -0.00959 1.87036 A13 1.90945 -0.00025 0.00000 0.00231 0.00228 1.91174 A14 1.89100 -0.00108 0.00000 -0.00500 -0.00502 1.88597 A15 1.94337 0.00304 0.00000 0.01631 0.01628 1.95965 A16 1.87999 -0.00007 0.00000 -0.00959 -0.00961 1.87039 A17 1.91932 -0.00120 0.00000 -0.00429 -0.00436 1.91496 A18 1.91939 -0.00055 0.00000 -0.00057 -0.00058 1.91881 A19 2.17843 0.00156 0.00000 0.00693 0.00693 2.18535 A20 2.01586 -0.00047 0.00000 -0.00163 -0.00163 2.01422 A21 2.08876 -0.00108 0.00000 -0.00535 -0.00535 2.08342 A22 2.12692 0.00036 0.00000 0.00218 0.00218 2.12910 A23 2.12622 -0.00025 0.00000 -0.00150 -0.00150 2.12472 A24 2.03003 -0.00011 0.00000 -0.00067 -0.00067 2.02936 D1 0.00298 -0.00002 0.00000 0.00009 0.00008 0.00306 D2 3.14142 -0.00003 0.00000 -0.00017 -0.00017 3.14125 D3 3.12605 -0.00009 0.00000 -0.00332 -0.00332 3.12273 D4 -0.01869 -0.00010 0.00000 -0.00357 -0.00357 -0.02227 D5 -2.00187 -0.00029 0.00000 -0.01128 -0.01126 -2.01313 D6 2.18511 -0.00055 0.00000 -0.01519 -0.01519 2.16991 D7 0.11766 0.00060 0.00000 -0.00047 -0.00048 0.11719 D8 1.12189 -0.00036 0.00000 -0.01460 -0.01459 1.10731 D9 -0.97432 -0.00062 0.00000 -0.01851 -0.01851 -0.99283 D10 -3.04176 0.00053 0.00000 -0.00379 -0.00380 -3.04556 D11 -1.01778 0.00033 0.00000 0.00743 0.00747 -1.01031 D12 1.02729 -0.00050 0.00000 -0.00559 -0.00557 1.02172 D13 3.14023 0.00000 0.00000 0.00057 0.00057 3.14080 D14 1.09517 0.00083 0.00000 0.01357 0.01358 1.10876 D15 3.14025 0.00000 0.00000 0.00054 0.00054 3.14079 D16 -1.02999 0.00051 0.00000 0.00670 0.00668 -1.02332 D17 3.14017 0.00000 0.00000 0.00058 0.00058 3.14076 D18 -1.09794 -0.00082 0.00000 -0.01244 -0.01246 -1.11039 D19 1.01501 -0.00032 0.00000 -0.00628 -0.00632 1.00869 D20 2.00124 0.00029 0.00000 0.01135 0.01134 2.01257 D21 -1.12241 0.00036 0.00000 0.01465 0.01463 -1.10778 D22 -0.11819 -0.00060 0.00000 0.00051 0.00052 -0.11767 D23 3.04135 -0.00053 0.00000 0.00381 0.00382 3.04517 D24 -2.18570 0.00055 0.00000 0.01525 0.01525 -2.17045 D25 0.97384 0.00062 0.00000 0.01854 0.01855 0.99239 D26 -3.12611 0.00010 0.00000 0.00346 0.00346 -3.12265 D27 0.01900 0.00009 0.00000 0.00333 0.00333 0.02233 D28 -0.00316 0.00003 0.00000 0.00008 0.00008 -0.00308 D29 -3.14124 0.00003 0.00000 -0.00005 -0.00004 -3.14128 Item Value Threshold Converged? Maximum Force 0.022384 0.000450 NO RMS Force 0.005332 0.000300 NO Maximum Displacement 0.078122 0.001800 NO RMS Displacement 0.023465 0.001200 NO Predicted change in Energy=-2.159639D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.879489 -0.452386 0.167697 2 6 0 -2.986659 0.224414 -0.145306 3 1 0 -1.898545 -1.543855 0.158521 4 1 0 -3.914462 -0.278584 -0.408339 5 1 0 -3.010975 1.313081 -0.148166 6 6 0 -0.551225 0.168639 0.520037 7 6 0 0.551351 -0.169551 -0.520018 8 1 0 -0.216619 -0.194247 1.500961 9 1 0 -0.660671 1.257327 0.597736 10 1 0 0.661364 -1.258229 -0.597068 11 1 0 0.216420 0.192580 -1.501109 12 6 0 1.879301 0.452413 -0.168173 13 6 0 2.986766 -0.223517 0.145665 14 1 0 1.897812 1.543902 -0.160051 15 1 0 3.914274 0.280214 0.408339 16 1 0 3.011627 -1.312168 0.149614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334861 0.000000 3 H 1.091674 2.098351 0.000000 4 H 2.122061 1.087664 2.446664 0.000000 5 H 2.120590 1.088942 3.081175 1.848615 0.000000 6 C 1.508012 2.525298 2.208755 3.517564 2.794031 7 C 2.542033 3.579543 2.889830 4.468540 3.876421 8 H 2.146943 3.249399 2.540170 4.162522 3.577720 9 H 2.143261 2.651271 3.093842 3.736090 2.466456 10 H 2.773118 3.963633 2.684331 4.683323 4.505466 11 H 2.755672 3.478352 3.200415 4.298876 3.674514 12 C 3.880717 4.871352 4.285316 5.844632 4.965475 13 C 4.871684 5.997258 5.060605 6.923648 6.198416 14 H 4.284925 5.059577 4.903882 6.096363 4.914225 15 H 5.844852 6.923330 6.097417 7.891028 7.023929 16 H 4.966142 6.198992 4.915644 7.024979 6.576651 6 7 8 9 10 6 C 0.000000 7 C 1.552985 0.000000 8 H 1.098117 2.162116 0.000000 9 H 1.096930 2.180448 1.766371 0.000000 10 H 2.180424 1.096932 2.510904 3.082751 0.000000 11 H 2.162149 1.098115 3.057709 2.511599 1.766384 12 C 2.541971 1.508007 2.756276 2.772356 2.143272 13 C 3.579291 2.525330 3.478414 3.962457 2.651372 14 H 2.889922 2.208723 3.201709 2.683692 3.093821 15 H 4.468289 3.517582 4.299210 4.681959 3.736184 16 H 3.876071 2.794090 3.673889 4.504319 2.466613 11 12 13 14 15 11 H 0.000000 12 C 2.146953 0.000000 13 C 3.249587 1.334861 0.000000 14 H 2.539998 1.091677 2.098345 0.000000 15 H 4.162667 2.122059 1.087664 2.446650 0.000000 16 H 3.578035 2.120589 1.088942 3.081171 1.848618 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.878587 -0.455420 0.169703 2 6 0 -2.987125 0.218078 -0.145572 3 1 0 -1.895525 -1.546950 0.164526 4 1 0 -3.913997 -0.287681 -0.406590 5 1 0 -3.013557 1.306678 -0.152413 6 6 0 -0.551470 0.169469 0.519521 7 6 0 0.551576 -0.170385 -0.519493 8 1 0 -0.215986 -0.189172 1.501706 9 1 0 -0.663017 1.258220 0.593254 10 1 0 0.663690 -1.259122 -0.592576 11 1 0 0.215768 0.187500 -1.501841 12 6 0 1.878378 0.455441 -0.170172 13 6 0 2.987210 -0.217183 0.145934 14 1 0 1.894770 1.546986 -0.166049 15 1 0 3.913784 0.289306 0.406591 16 1 0 3.014187 -1.305762 0.153864 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8642144 1.3408287 1.3227144 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4190430536 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611612872 A.U. after 11 cycles Convg = 0.1802D-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 0.000948687 0.001784375 0.000353014 2 6 0.000549416 -0.000962554 0.000241382 3 1 -0.000667468 0.000003979 -0.000372510 4 1 0.000529101 -0.000030754 0.000319598 5 1 0.000347027 -0.000287529 0.000045182 6 6 -0.001035488 -0.001721869 -0.002964330 7 6 0.001031996 0.001717260 0.002965789 8 1 -0.000039798 0.000281587 0.000767861 9 1 0.000184724 0.000442598 0.000372912 10 1 -0.000186851 -0.000441747 -0.000377432 11 1 0.000043450 -0.000276136 -0.000766165 12 6 -0.000945199 -0.001780172 -0.000347749 13 6 -0.000552731 0.000958849 -0.000243922 14 1 0.000668447 -0.000004672 0.000372597 15 1 -0.000528918 0.000029971 -0.000320141 16 1 -0.000346395 0.000286813 -0.000046085 ------------------------------------------------------------------- Cartesian Forces: Max 0.002965789 RMS 0.000924438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001972572 RMS 0.000580753 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.06D-03 DEPred=-2.16D-03 R= 9.56D-01 SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3631D-01 Trust test= 9.56D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04090 0.05360 0.05418 0.09242 0.09253 Eigenvalues --- 0.12787 0.12804 0.15912 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21838 0.21956 Eigenvalues --- 0.22001 0.22006 0.27311 0.30858 0.31461 Eigenvalues --- 0.34861 0.35331 0.35393 0.35426 0.36368 Eigenvalues --- 0.36372 0.36650 0.36700 0.36806 0.37728 Eigenvalues --- 0.62898 0.67096 RFO step: Lambda=-9.79027778D-05 EMin= 2.30000123D-03 Quartic linear search produced a step of -0.01826. Iteration 1 RMS(Cart)= 0.00876749 RMS(Int)= 0.00003349 Iteration 2 RMS(Cart)= 0.00004600 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52252 -0.00197 -0.00065 -0.00172 -0.00236 2.52016 R2 2.06297 0.00001 -0.00051 0.00110 0.00059 2.06356 R3 2.84973 -0.00184 0.00003 -0.00582 -0.00579 2.84394 R4 2.05539 -0.00051 -0.00049 -0.00033 -0.00083 2.05456 R5 2.05780 -0.00030 -0.00049 0.00024 -0.00025 2.05755 R6 2.93472 -0.00153 0.00000 -0.00546 -0.00547 2.92925 R7 2.07514 0.00058 -0.00043 0.00252 0.00209 2.07723 R8 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R9 2.07290 0.00044 -0.00042 0.00211 0.00169 2.07459 R10 2.07514 0.00058 -0.00043 0.00252 0.00209 2.07722 R11 2.84972 -0.00184 0.00003 -0.00581 -0.00578 2.84394 R12 2.52252 -0.00197 -0.00065 -0.00172 -0.00236 2.52016 R13 2.06297 0.00001 -0.00051 0.00110 0.00059 2.06356 R14 2.05539 -0.00051 -0.00049 -0.00033 -0.00083 2.05456 R15 2.05780 -0.00030 -0.00049 0.00025 -0.00025 2.05755 A1 2.08343 -0.00076 0.00010 -0.00487 -0.00477 2.07866 A2 2.18530 0.00000 -0.00013 0.00026 0.00013 2.18543 A3 2.01427 0.00077 0.00003 0.00466 0.00469 2.01896 A4 2.12911 -0.00018 -0.00004 -0.00104 -0.00108 2.12803 A5 2.12472 -0.00026 0.00003 -0.00164 -0.00162 2.12310 A6 2.02936 0.00044 0.00001 0.00267 0.00268 2.03204 A7 1.95972 0.00036 -0.00030 0.00336 0.00306 1.96277 A8 1.91879 -0.00021 0.00001 -0.00108 -0.00108 1.91771 A9 1.91494 0.00003 0.00008 0.00119 0.00126 1.91620 A10 1.88593 0.00013 0.00009 0.00118 0.00128 1.88720 A11 1.91177 -0.00009 -0.00004 0.00034 0.00029 1.91207 A12 1.87036 -0.00024 0.00018 -0.00541 -0.00524 1.86513 A13 1.91174 -0.00009 -0.00004 0.00036 0.00031 1.91205 A14 1.88597 0.00012 0.00009 0.00117 0.00126 1.88723 A15 1.95965 0.00036 -0.00030 0.00338 0.00308 1.96273 A16 1.87039 -0.00024 0.00018 -0.00541 -0.00524 1.86515 A17 1.91496 0.00003 0.00008 0.00117 0.00125 1.91621 A18 1.91881 -0.00021 0.00001 -0.00110 -0.00109 1.91772 A19 2.18535 -0.00001 -0.00013 0.00022 0.00010 2.18545 A20 2.01422 0.00077 0.00003 0.00469 0.00472 2.01894 A21 2.08342 -0.00076 0.00010 -0.00486 -0.00476 2.07866 A22 2.12910 -0.00018 -0.00004 -0.00104 -0.00108 2.12803 A23 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12311 A24 2.02936 0.00044 0.00001 0.00267 0.00268 2.03204 D1 0.00306 0.00010 0.00000 0.00250 0.00251 0.00557 D2 3.14125 0.00001 0.00000 -0.00035 -0.00034 3.14091 D3 3.12273 0.00017 0.00006 0.00582 0.00588 3.12861 D4 -0.02227 0.00008 0.00007 0.00297 0.00303 -0.01924 D5 -2.01313 -0.00009 0.00021 -0.01730 -0.01710 -2.03023 D6 2.16991 -0.00035 0.00028 -0.02027 -0.02000 2.14992 D7 0.11719 0.00006 0.00001 -0.01374 -0.01374 0.10345 D8 1.10731 -0.00004 0.00027 -0.01420 -0.01394 1.09337 D9 -0.99283 -0.00030 0.00034 -0.01718 -0.01683 -1.00967 D10 -3.04556 0.00011 0.00007 -0.01065 -0.01057 -3.05613 D11 -1.01031 0.00022 -0.00014 0.00489 0.00475 -1.00556 D12 1.02172 -0.00005 0.00010 -0.00071 -0.00061 1.02111 D13 3.14080 0.00000 -0.00001 0.00085 0.00084 -3.14154 D14 1.10876 0.00027 -0.00025 0.00646 0.00621 1.11497 D15 3.14079 0.00000 -0.00001 0.00086 0.00085 -3.14154 D16 -1.02332 0.00005 -0.00012 0.00242 0.00230 -1.02101 D17 3.14076 0.00000 -0.00001 0.00086 0.00085 -3.14158 D18 -1.11039 -0.00026 0.00023 -0.00474 -0.00451 -1.11491 D19 1.00869 -0.00021 0.00012 -0.00318 -0.00306 1.00562 D20 2.01257 0.00010 -0.00021 0.01744 0.01724 2.02981 D21 -1.10778 0.00005 -0.00027 0.01428 0.01402 -1.09376 D22 -0.11767 -0.00006 -0.00001 0.01385 0.01384 -0.10383 D23 3.04517 -0.00011 -0.00007 0.01070 0.01062 3.05579 D24 -2.17045 0.00035 -0.00028 0.02040 0.02012 -2.15032 D25 0.99239 0.00030 -0.00034 0.01725 0.01690 1.00929 D26 -3.12265 -0.00017 -0.00006 -0.00586 -0.00592 -3.12857 D27 0.02233 -0.00008 -0.00006 -0.00298 -0.00304 0.01929 D28 -0.00308 -0.00010 0.00000 -0.00248 -0.00249 -0.00557 D29 -3.14128 -0.00001 0.00000 0.00039 0.00039 -3.14089 Item Value Threshold Converged? Maximum Force 0.001973 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.026193 0.001800 NO RMS Displacement 0.008768 0.001200 NO Predicted change in Energy=-5.051905D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.878165 -0.450464 0.161611 2 6 0 -2.987777 0.223846 -0.142671 3 1 0 -1.898978 -1.542138 0.145760 4 1 0 -3.914980 -0.281533 -0.401413 5 1 0 -3.013793 1.312340 -0.139295 6 6 0 -0.553867 0.171469 0.514179 7 6 0 0.553953 -0.171452 -0.514376 8 1 0 -0.225511 -0.183049 1.501492 9 1 0 -0.662785 1.261438 0.587202 10 1 0 0.662850 -1.261423 -0.587399 11 1 0 0.225649 0.183099 -1.501693 12 6 0 1.878241 0.450452 -0.161718 13 6 0 2.987726 -0.223856 0.143031 14 1 0 1.899140 1.542129 -0.146190 15 1 0 3.914906 0.281530 0.401842 16 1 0 3.013661 -1.312353 0.139975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333612 0.000000 3 H 1.091987 2.094606 0.000000 4 H 2.119941 1.087227 2.439834 0.000000 5 H 2.118413 1.088811 3.077680 1.849670 0.000000 6 C 1.504948 2.521530 2.209412 3.512919 2.789238 7 C 2.539686 3.583054 2.886421 4.471716 3.882157 8 H 2.144308 3.240209 2.546688 4.152461 3.564112 9 H 2.142168 2.648566 3.095655 3.732948 2.461225 10 H 2.770457 3.966218 2.679419 4.685222 4.510295 11 H 2.755724 3.489227 3.194461 4.309444 3.691246 12 C 3.876439 4.871329 4.281628 5.844200 4.967429 13 C 4.871201 5.999059 5.061398 6.924385 6.201439 14 H 4.281729 5.061605 4.901391 6.098761 4.918309 15 H 5.844074 6.924367 6.098573 7.891096 7.025830 16 H 4.967221 6.201375 4.918013 7.025793 6.580062 6 7 8 9 10 6 C 0.000000 7 C 1.550093 0.000000 8 H 1.099222 2.161348 0.000000 9 H 1.097829 2.178784 1.764562 0.000000 10 H 2.178774 1.097828 2.513074 3.082503 0.000000 11 H 2.161370 1.099220 3.058877 2.513088 1.764574 12 C 2.539650 1.504949 2.755606 2.770450 2.142170 13 C 3.582865 2.521544 3.488836 3.966058 2.648608 14 H 2.886527 2.209400 3.194564 2.679573 3.095639 15 H 4.471540 3.512927 4.309074 4.685065 3.732984 16 H 3.881883 2.789264 3.690703 4.510063 2.461296 11 12 13 14 15 11 H 0.000000 12 C 2.144312 0.000000 13 C 3.240340 1.333612 0.000000 14 H 2.546552 1.091987 2.094605 0.000000 15 H 4.152560 2.119939 1.087226 2.439828 0.000000 16 H 3.564332 2.118414 1.088811 3.077680 1.849671 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.877109 -0.450605 0.173266 2 6 0 -2.988329 0.213313 -0.147549 3 1 0 -1.895402 -1.542378 0.184765 4 1 0 -3.914408 -0.300524 -0.393338 5 1 0 -3.016860 1.301488 -0.171429 6 6 0 -0.554190 0.183015 0.509839 7 6 0 0.554240 -0.183004 -0.510063 8 1 0 -0.224842 -0.145908 1.505645 9 1 0 -0.665613 1.274217 0.555568 10 1 0 0.665642 -1.274207 -0.555792 11 1 0 0.224944 0.145952 -1.505873 12 6 0 1.877149 0.450589 -0.173400 13 6 0 2.988243 -0.213315 0.147882 14 1 0 1.895528 1.542358 -0.185221 15 1 0 3.914298 0.300530 0.393740 16 1 0 3.016692 -1.301485 0.172082 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0037406 1.3411064 1.3222428 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5714652995 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611681486 A.U. after 10 cycles Convg = 0.5097D-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 0.000284442 0.000293744 0.000189344 2 6 -0.000276143 -0.000057807 0.000119338 3 1 -0.000115489 0.000135208 -0.000178256 4 1 0.000230878 0.000049802 0.000102368 5 1 0.000070840 -0.000189342 -0.000046804 6 6 -0.000110914 -0.000548169 -0.000956885 7 6 0.000111723 0.000547059 0.000960136 8 1 -0.000045215 0.000187149 0.000189601 9 1 0.000016301 -0.000017061 0.000094526 10 1 -0.000016625 0.000016851 -0.000094948 11 1 0.000044579 -0.000188414 -0.000189780 12 6 -0.000284564 -0.000289783 -0.000191930 13 6 0.000275482 0.000056581 -0.000121559 14 1 0.000116303 -0.000135258 0.000179944 15 1 -0.000230742 -0.000049930 -0.000101930 16 1 -0.000070858 0.000189369 0.000046835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960136 RMS 0.000272576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000408029 RMS 0.000140852 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.86D-05 DEPred=-5.05D-05 R= 1.36D+00 SS= 1.41D+00 RLast= 5.90D-02 DXNew= 5.6560D-01 1.7690D-01 Trust test= 1.36D+00 RLast= 5.90D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00472 0.00648 0.01704 0.01707 Eigenvalues --- 0.03149 0.03198 0.03198 0.03221 0.04059 Eigenvalues --- 0.04060 0.04984 0.05406 0.09170 0.09291 Eigenvalues --- 0.12813 0.12884 0.15543 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.21291 0.21948 Eigenvalues --- 0.22000 0.22036 0.27151 0.31461 0.31905 Eigenvalues --- 0.35069 0.35331 0.35426 0.35486 0.36368 Eigenvalues --- 0.36432 0.36650 0.36713 0.36806 0.37330 Eigenvalues --- 0.62898 0.68180 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.68971019D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50483 -0.50483 Iteration 1 RMS(Cart)= 0.01147982 RMS(Int)= 0.00004684 Iteration 2 RMS(Cart)= 0.00006600 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000284 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52016 -0.00016 -0.00119 0.00085 -0.00034 2.51982 R2 2.06356 -0.00013 0.00030 -0.00042 -0.00013 2.06343 R3 2.84394 -0.00030 -0.00292 0.00054 -0.00239 2.84155 R4 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R5 2.05755 -0.00019 -0.00013 -0.00039 -0.00052 2.05703 R6 2.92925 -0.00041 -0.00276 -0.00034 -0.00310 2.92615 R7 2.07723 0.00010 0.00105 -0.00004 0.00101 2.07824 R8 2.07460 -0.00001 0.00086 -0.00039 0.00047 2.07506 R9 2.07459 -0.00001 0.00086 -0.00039 0.00047 2.07506 R10 2.07722 0.00010 0.00105 -0.00004 0.00101 2.07823 R11 2.84394 -0.00030 -0.00292 0.00054 -0.00238 2.84156 R12 2.52016 -0.00016 -0.00119 0.00085 -0.00034 2.51982 R13 2.06356 -0.00013 0.00030 -0.00042 -0.00013 2.06343 R14 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R15 2.05755 -0.00019 -0.00013 -0.00040 -0.00052 2.05703 A1 2.07866 -0.00024 -0.00241 -0.00047 -0.00288 2.07578 A2 2.18543 0.00015 0.00007 0.00106 0.00112 2.18655 A3 2.01896 0.00009 0.00237 -0.00058 0.00179 2.02075 A4 2.12803 -0.00006 -0.00054 -0.00019 -0.00074 2.12729 A5 2.12310 -0.00002 -0.00082 0.00035 -0.00046 2.12264 A6 2.03204 0.00008 0.00135 -0.00015 0.00121 2.03324 A7 1.96277 0.00033 0.00154 0.00216 0.00370 1.96648 A8 1.91771 -0.00010 -0.00054 -0.00008 -0.00063 1.91708 A9 1.91620 -0.00012 0.00064 -0.00112 -0.00049 1.91572 A10 1.88720 -0.00004 0.00064 -0.00017 0.00047 1.88768 A11 1.91207 -0.00003 0.00015 0.00042 0.00056 1.91263 A12 1.86513 -0.00006 -0.00264 -0.00137 -0.00402 1.86111 A13 1.91205 -0.00003 0.00016 0.00042 0.00058 1.91263 A14 1.88723 -0.00004 0.00064 -0.00020 0.00044 1.88767 A15 1.96273 0.00034 0.00156 0.00220 0.00375 1.96648 A16 1.86515 -0.00006 -0.00264 -0.00139 -0.00404 1.86111 A17 1.91621 -0.00012 0.00063 -0.00110 -0.00048 1.91573 A18 1.91772 -0.00010 -0.00055 -0.00009 -0.00065 1.91707 A19 2.18545 0.00014 0.00005 0.00104 0.00109 2.18654 A20 2.01894 0.00010 0.00238 -0.00056 0.00182 2.02076 A21 2.07866 -0.00024 -0.00240 -0.00048 -0.00288 2.07578 A22 2.12803 -0.00006 -0.00054 -0.00019 -0.00074 2.12729 A23 2.12311 -0.00002 -0.00081 0.00035 -0.00046 2.12264 A24 2.03204 0.00008 0.00135 -0.00015 0.00120 2.03324 D1 0.00557 0.00002 0.00127 -0.00033 0.00094 0.00651 D2 3.14091 0.00005 -0.00017 0.00200 0.00183 -3.14045 D3 3.12861 0.00004 0.00297 -0.00009 0.00287 3.13148 D4 -0.01924 0.00006 0.00153 0.00224 0.00376 -0.01548 D5 -2.03023 -0.00009 -0.00863 -0.01279 -0.02143 -2.05166 D6 2.14992 -0.00019 -0.01009 -0.01395 -0.02405 2.12587 D7 0.10345 0.00002 -0.00693 -0.01157 -0.01851 0.08494 D8 1.09337 -0.00007 -0.00704 -0.01256 -0.01959 1.07378 D9 -1.00967 -0.00017 -0.00850 -0.01372 -0.02221 -1.03188 D10 -3.05613 0.00004 -0.00534 -0.01134 -0.01667 -3.07280 D11 -1.00556 0.00005 0.00240 -0.00007 0.00232 -1.00324 D12 1.02111 -0.00006 -0.00031 -0.00161 -0.00193 1.01919 D13 -3.14154 0.00000 0.00042 -0.00047 -0.00004 -3.14159 D14 1.11497 0.00011 0.00314 0.00108 0.00422 1.11919 D15 -3.14154 0.00000 0.00043 -0.00046 -0.00003 -3.14157 D16 -1.02101 0.00006 0.00116 0.00069 0.00185 -1.01916 D17 -3.14158 0.00000 0.00043 -0.00042 0.00001 -3.14157 D18 -1.11491 -0.00011 -0.00228 -0.00196 -0.00424 -1.11915 D19 1.00562 -0.00005 -0.00155 -0.00081 -0.00236 1.00327 D20 2.02981 0.00009 0.00870 0.01294 0.02165 2.05146 D21 -1.09376 0.00007 0.00708 0.01273 0.01981 -1.07395 D22 -0.10383 -0.00002 0.00699 0.01168 0.01867 -0.08515 D23 3.05579 -0.00004 0.00536 0.01147 0.01683 3.07262 D24 -2.15032 0.00019 0.01016 0.01408 0.02424 -2.12608 D25 1.00929 0.00018 0.00853 0.01387 0.02240 1.03170 D26 -3.12857 -0.00004 -0.00299 0.00013 -0.00286 -3.13143 D27 0.01929 -0.00006 -0.00153 -0.00224 -0.00377 0.01552 D28 -0.00557 -0.00002 -0.00126 0.00034 -0.00092 -0.00648 D29 -3.14089 -0.00005 0.00020 -0.00202 -0.00183 3.14046 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.031654 0.001800 NO RMS Displacement 0.011472 0.001200 NO Predicted change in Energy=-1.661658D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.879775 -0.447555 0.154787 2 6 0 -2.993577 0.224419 -0.138361 3 1 0 -1.899114 -1.539005 0.129250 4 1 0 -3.919432 -0.283272 -0.395580 5 1 0 -3.023207 1.312496 -0.127424 6 6 0 -0.557386 0.175016 0.508002 7 6 0 0.557442 -0.175000 -0.508044 8 1 0 -0.236027 -0.169782 1.501636 9 1 0 -0.666259 1.265700 0.573787 10 1 0 0.666300 -1.265684 -0.573845 11 1 0 0.236090 0.169817 -1.501670 12 6 0 1.879837 0.447564 -0.154822 13 6 0 2.993572 -0.224431 0.138533 14 1 0 1.899236 1.539017 -0.129439 15 1 0 3.919424 0.283244 0.395790 16 1 0 3.023145 -1.312512 0.127740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333432 0.000000 3 H 1.091920 2.092637 0.000000 4 H 2.118984 1.086793 2.435979 0.000000 5 H 2.117749 1.088535 3.075797 1.849757 0.000000 6 C 1.503685 2.520963 2.209425 3.511387 2.788889 7 C 2.540405 3.592483 2.881201 4.479594 3.895968 8 H 2.143144 3.232501 2.554226 4.144849 3.552373 9 H 2.140893 2.647231 3.095790 3.731236 2.459490 10 H 2.771775 3.975519 2.674023 4.693170 4.523137 11 H 2.757151 3.506044 3.184191 4.324013 3.717161 12 C 3.877084 4.878548 4.278741 5.850094 4.978825 13 C 4.878478 6.010331 5.066218 6.933855 6.215666 14 H 4.278805 5.066346 4.895774 6.103151 4.927653 15 H 5.850030 6.933856 6.103034 7.899042 7.037986 16 H 4.978705 6.215618 4.927468 7.037938 6.596525 6 7 8 9 10 6 C 0.000000 7 C 1.548451 0.000000 8 H 1.099756 2.160655 0.000000 9 H 1.098077 2.177939 1.762558 0.000000 10 H 2.177939 1.098077 2.514522 3.082318 0.000000 11 H 2.160652 1.099754 3.059096 2.514502 1.762556 12 C 2.540408 1.503689 2.757145 2.771791 2.140904 13 C 3.592404 2.520959 3.505902 3.975462 2.647240 14 H 2.881288 2.209435 3.184297 2.674134 3.095799 15 H 4.479523 3.511385 4.323876 4.693122 3.731244 16 H 3.895836 2.788879 3.716938 4.523034 2.459498 11 12 13 14 15 11 H 0.000000 12 C 2.143140 0.000000 13 C 3.232553 1.333431 0.000000 14 H 2.554169 1.091920 2.092637 0.000000 15 H 4.144897 2.118983 1.086793 2.435979 0.000000 16 H 3.552457 2.117749 1.088536 3.075797 1.849757 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.878391 -0.445001 0.177495 2 6 0 -2.994276 0.207742 -0.149256 3 1 0 -1.894314 -1.536396 0.207388 4 1 0 -3.918526 -0.315242 -0.380272 5 1 0 -3.027311 1.294874 -0.193552 6 6 0 -0.557972 0.198827 0.498510 7 6 0 0.557992 -0.198818 -0.498587 8 1 0 -0.235584 -0.094090 1.508326 9 1 0 -0.670261 1.291098 0.508866 10 1 0 0.670266 -1.291091 -0.508960 11 1 0 0.235610 0.094118 -1.508398 12 6 0 1.878417 0.445002 -0.177566 13 6 0 2.994234 -0.207752 0.149392 14 1 0 1.894399 1.536392 -0.207613 15 1 0 3.918482 0.315218 0.380448 16 1 0 3.027212 -1.294880 0.193834 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1688297 1.3376175 1.3179228 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5517745295 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611703547 A.U. after 10 cycles Convg = 0.4011D-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 -0.000196736 -0.000254765 -0.000142580 2 6 -0.000035681 0.000157470 0.000070935 3 1 0.000115112 0.000030652 -0.000012968 4 1 -0.000038803 -0.000000683 0.000022201 5 1 -0.000049381 -0.000000637 -0.000030867 6 6 0.000338628 0.000226692 0.000256835 7 6 -0.000337350 -0.000223411 -0.000258284 8 1 -0.000067145 0.000006738 -0.000051183 9 1 -0.000023500 -0.000066876 -0.000081841 10 1 0.000024375 0.000066974 0.000083041 11 1 0.000066468 -0.000007320 0.000049924 12 6 0.000194737 0.000252024 0.000143902 13 6 0.000036948 -0.000157429 -0.000071003 14 1 -0.000116118 -0.000030939 0.000013678 15 1 0.000039274 0.000000626 -0.000023200 16 1 0.000049175 0.000000883 0.000031409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338628 RMS 0.000132957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000237014 RMS 0.000065601 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.21D-05 DEPred=-1.66D-05 R= 1.33D+00 SS= 1.41D+00 RLast= 7.31D-02 DXNew= 5.6560D-01 2.1930D-01 Trust test= 1.33D+00 RLast= 7.31D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00319 0.00648 0.01694 0.01703 Eigenvalues --- 0.03131 0.03198 0.03198 0.03223 0.04028 Eigenvalues --- 0.04032 0.05394 0.05427 0.09185 0.09334 Eigenvalues --- 0.12841 0.12913 0.15939 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16903 0.21806 0.21943 Eigenvalues --- 0.22000 0.22047 0.27181 0.31461 0.33727 Eigenvalues --- 0.35303 0.35331 0.35426 0.35868 0.36368 Eigenvalues --- 0.36537 0.36650 0.36761 0.36806 0.37488 Eigenvalues --- 0.62898 0.69693 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.39972904D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37245 -0.49805 0.12560 Iteration 1 RMS(Cart)= 0.00631428 RMS(Int)= 0.00001333 Iteration 2 RMS(Cart)= 0.00001964 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51982 0.00017 0.00017 -0.00004 0.00013 2.51996 R2 2.06343 -0.00003 -0.00012 0.00009 -0.00003 2.06340 R3 2.84155 0.00024 -0.00016 0.00037 0.00021 2.84176 R4 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 R5 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R6 2.92615 0.00000 -0.00047 -0.00037 -0.00084 2.92531 R7 2.07824 -0.00007 0.00011 -0.00004 0.00007 2.07831 R8 2.07506 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R9 2.07506 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R10 2.07823 -0.00007 0.00011 -0.00004 0.00008 2.07831 R11 2.84156 0.00023 -0.00016 0.00036 0.00020 2.84176 R12 2.51982 0.00017 0.00017 -0.00003 0.00014 2.51996 R13 2.06343 -0.00003 -0.00012 0.00009 -0.00004 2.06339 R14 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 R15 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 A1 2.07578 0.00011 -0.00047 0.00066 0.00019 2.07597 A2 2.18655 0.00000 0.00040 -0.00029 0.00011 2.18666 A3 2.02075 -0.00011 0.00008 -0.00034 -0.00027 2.02048 A4 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A5 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A6 2.03324 -0.00005 0.00011 -0.00014 -0.00003 2.03321 A7 1.96648 -0.00004 0.00099 -0.00076 0.00023 1.96671 A8 1.91708 -0.00001 -0.00010 -0.00046 -0.00056 1.91652 A9 1.91572 -0.00001 -0.00034 0.00009 -0.00025 1.91546 A10 1.88768 0.00003 0.00002 0.00041 0.00043 1.88810 A11 1.91263 0.00002 0.00017 0.00015 0.00032 1.91295 A12 1.86111 0.00002 -0.00084 0.00066 -0.00018 1.86094 A13 1.91263 0.00002 0.00018 0.00014 0.00032 1.91295 A14 1.88767 0.00003 0.00000 0.00043 0.00043 1.88810 A15 1.96648 -0.00004 0.00101 -0.00077 0.00023 1.96671 A16 1.86111 0.00002 -0.00085 0.00067 -0.00018 1.86094 A17 1.91573 -0.00001 -0.00034 0.00006 -0.00027 1.91545 A18 1.91707 -0.00001 -0.00010 -0.00044 -0.00055 1.91652 A19 2.18654 0.00000 0.00039 -0.00028 0.00011 2.18665 A20 2.02076 -0.00011 0.00008 -0.00036 -0.00028 2.02048 A21 2.07578 0.00011 -0.00047 0.00067 0.00019 2.07597 A22 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A23 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A24 2.03324 -0.00005 0.00011 -0.00014 -0.00003 2.03321 D1 0.00651 0.00001 0.00003 0.00033 0.00036 0.00687 D2 -3.14045 0.00000 0.00072 -0.00088 -0.00016 -3.14060 D3 3.13148 0.00003 0.00033 0.00235 0.00268 3.13416 D4 -0.01548 0.00003 0.00102 0.00114 0.00216 -0.01331 D5 -2.05166 -0.00005 -0.00583 -0.00649 -0.01232 -2.06398 D6 2.12587 -0.00004 -0.00645 -0.00619 -0.01263 2.11324 D7 0.08494 -0.00005 -0.00517 -0.00677 -0.01194 0.07301 D8 1.07378 -0.00003 -0.00555 -0.00452 -0.01007 1.06371 D9 -1.03188 -0.00002 -0.00616 -0.00421 -0.01037 -1.04225 D10 -3.07280 -0.00003 -0.00488 -0.00480 -0.00968 -3.08248 D11 -1.00324 -0.00002 0.00027 -0.00016 0.00011 -1.00313 D12 1.01919 0.00003 -0.00064 0.00095 0.00031 1.01950 D13 -3.14159 0.00000 -0.00012 0.00019 0.00007 -3.14152 D14 1.11919 -0.00005 0.00079 -0.00095 -0.00015 1.11903 D15 -3.14157 0.00000 -0.00012 0.00016 0.00005 -3.14153 D16 -1.01916 -0.00003 0.00040 -0.00060 -0.00020 -1.01936 D17 -3.14157 0.00000 -0.00010 0.00015 0.00004 -3.14153 D18 -1.11915 0.00005 -0.00101 0.00126 0.00025 -1.11890 D19 1.00327 0.00002 -0.00049 0.00050 0.00000 1.00327 D20 2.05146 0.00005 0.00590 0.00654 0.01243 2.06389 D21 -1.07395 0.00003 0.00562 0.00452 0.01014 -1.06381 D22 -0.08515 0.00006 0.00522 0.00684 0.01206 -0.07309 D23 3.07262 0.00003 0.00494 0.00483 0.00977 3.08239 D24 -2.12608 0.00004 0.00650 0.00625 0.01275 -2.11332 D25 1.03170 0.00002 0.00622 0.00424 0.01046 1.04216 D26 -3.13143 -0.00003 -0.00032 -0.00242 -0.00274 -3.13416 D27 0.01552 -0.00003 -0.00102 -0.00118 -0.00220 0.01332 D28 -0.00648 -0.00001 -0.00003 -0.00035 -0.00038 -0.00687 D29 3.14046 0.00000 -0.00073 0.00088 0.00015 3.14062 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.016848 0.001800 NO RMS Displacement 0.006312 0.001200 NO Predicted change in Energy=-2.578536D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.880539 -0.446110 0.150575 2 6 0 -2.996650 0.224872 -0.136323 3 1 0 -1.897554 -1.537466 0.120525 4 1 0 -3.922177 -0.283923 -0.392492 5 1 0 -3.028853 1.312796 -0.120644 6 6 0 -0.558890 0.177517 0.505169 7 6 0 0.558931 -0.177427 -0.505186 8 1 0 -0.241538 -0.162932 1.501628 9 1 0 -0.667805 1.268476 0.565875 10 1 0 0.667800 -1.268388 -0.565942 11 1 0 0.241608 0.163084 -1.501633 12 6 0 1.880607 0.446114 -0.150539 13 6 0 2.996649 -0.224950 0.136435 14 1 0 1.897705 1.537469 -0.120523 15 1 0 3.922206 0.283777 0.392635 16 1 0 3.028769 -1.312876 0.120780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333503 0.000000 3 H 1.091903 2.092801 0.000000 4 H 2.118847 1.086782 2.435909 0.000000 5 H 2.118002 1.088513 3.076035 1.849713 0.000000 6 C 1.503796 2.521196 2.209330 3.511470 2.789484 7 C 2.540320 3.597230 2.876724 4.483790 3.903951 8 H 2.142862 3.228609 2.557182 4.141187 3.546641 9 H 2.140795 2.646830 3.095793 3.730864 2.459232 10 H 2.771925 3.980275 2.669210 4.697568 4.530568 11 H 2.757610 3.514854 3.177937 4.332103 3.731606 12 C 3.877235 4.882292 4.275812 5.853528 4.985462 13 C 4.882221 6.016342 5.067167 6.939265 6.223940 14 H 4.275887 5.067333 4.890534 6.104299 4.931679 15 H 5.853476 6.939296 6.104145 7.903990 7.045535 16 H 4.985326 6.223860 4.931440 7.045413 6.606604 6 7 8 9 10 6 C 0.000000 7 C 1.548007 0.000000 8 H 1.099795 2.160616 0.000000 9 H 1.098062 2.177772 1.762460 0.000000 10 H 2.177771 1.098062 2.514711 3.082293 0.000000 11 H 2.160615 1.099795 3.059296 2.514660 1.762461 12 C 2.540323 1.503796 2.757552 2.771991 2.140789 13 C 3.597194 2.521191 3.514748 3.980322 2.646816 14 H 2.876772 2.209332 3.177908 2.669334 3.095787 15 H 4.483768 3.511468 4.331995 4.697643 3.730850 16 H 3.903885 2.789475 3.731489 4.530579 2.459215 11 12 13 14 15 11 H 0.000000 12 C 2.142866 0.000000 13 C 3.228636 1.333504 0.000000 14 H 2.557158 1.091902 2.092803 0.000000 15 H 4.141210 2.118849 1.086783 2.435914 0.000000 16 H 3.546681 2.118002 1.088513 3.076035 1.849712 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.878923 -0.442331 0.179354 2 6 0 -2.997461 0.204672 -0.150023 3 1 0 -1.891950 -1.533408 0.219762 4 1 0 -3.921110 -0.322960 -0.372675 5 1 0 -3.033640 1.291216 -0.204542 6 6 0 -0.559580 0.207686 0.492747 7 6 0 0.559586 -0.207606 -0.492812 8 1 0 -0.241041 -0.066622 1.509032 9 1 0 -0.672483 1.299885 0.482980 10 1 0 0.672442 -1.299809 -0.483094 11 1 0 0.241076 0.066765 -1.509090 12 6 0 1.878955 0.442330 -0.179361 13 6 0 2.997426 -0.204749 0.150098 14 1 0 1.892065 1.533404 -0.219803 15 1 0 3.921104 0.322817 0.372784 16 1 0 3.033520 -1.291295 0.204640 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2453556 1.3358267 1.3156308 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5177638351 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759229. SCF Done: E(RB3LYP) = -234.611708794 A.U. after 8 cycles Convg = 0.6953D-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 -0.000235980 -0.000136086 -0.000050670 2 6 0.000029919 0.000051257 0.000067518 3 1 0.000085047 0.000017146 -0.000002803 4 1 -0.000044562 0.000006542 -0.000021567 5 1 -0.000025551 0.000005689 -0.000022104 6 6 0.000191794 0.000192914 0.000232692 7 6 -0.000191900 -0.000192667 -0.000232392 8 1 -0.000033594 -0.000013453 -0.000056454 9 1 -0.000015993 -0.000051561 -0.000060616 10 1 0.000015628 0.000051055 0.000060999 11 1 0.000033961 0.000012770 0.000056552 12 6 0.000236380 0.000135688 0.000049517 13 6 -0.000029808 -0.000050440 -0.000068424 14 1 -0.000085002 -0.000016585 0.000003526 15 1 0.000044247 -0.000006497 0.000021962 16 1 0.000025415 -0.000005772 0.000022264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236380 RMS 0.000098990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000204593 RMS 0.000048391 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.25D-06 DEPred=-2.58D-06 R= 2.03D+00 SS= 1.41D+00 RLast= 3.94D-02 DXNew= 5.6560D-01 1.1829D-01 Trust test= 2.03D+00 RLast= 3.94D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00226 0.00230 0.00648 0.01704 0.01749 Eigenvalues --- 0.03144 0.03198 0.03198 0.03297 0.04026 Eigenvalues --- 0.04029 0.05347 0.05392 0.09188 0.09338 Eigenvalues --- 0.12843 0.12913 0.15979 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16210 0.21784 0.21943 Eigenvalues --- 0.22000 0.22075 0.27517 0.31461 0.32624 Eigenvalues --- 0.35126 0.35331 0.35426 0.35461 0.36368 Eigenvalues --- 0.36418 0.36650 0.36708 0.36806 0.37820 Eigenvalues --- 0.62898 0.68571 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.49821823D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50335 -0.45594 -0.16064 0.11324 Iteration 1 RMS(Cart)= 0.00314196 RMS(Int)= 0.00000355 Iteration 2 RMS(Cart)= 0.00000462 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R2 2.06340 -0.00002 -0.00009 0.00002 -0.00007 2.06333 R3 2.84176 0.00020 0.00065 0.00013 0.00078 2.84254 R4 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 R5 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R6 2.92531 0.00010 0.00005 0.00009 0.00014 2.92545 R7 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R8 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R9 2.07504 -0.00005 -0.00018 0.00001 -0.00018 2.07486 R10 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R11 2.84176 0.00020 0.00064 0.00014 0.00078 2.84254 R12 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R13 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R14 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 R15 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 A1 2.07597 0.00008 0.00050 0.00014 0.00064 2.07661 A2 2.18666 0.00000 0.00009 -0.00010 -0.00001 2.18665 A3 2.02048 -0.00008 -0.00058 -0.00005 -0.00063 2.01984 A4 2.12696 0.00002 -0.00008 0.00014 0.00006 2.12702 A5 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A6 2.03321 -0.00004 -0.00026 -0.00001 -0.00027 2.03294 A7 1.96671 -0.00001 -0.00005 -0.00011 -0.00016 1.96655 A8 1.91652 -0.00001 -0.00019 -0.00024 -0.00043 1.91609 A9 1.91546 -0.00001 -0.00029 0.00006 -0.00023 1.91523 A10 1.88810 0.00000 0.00009 0.00009 0.00018 1.88828 A11 1.91295 0.00001 0.00015 -0.00003 0.00012 1.91307 A12 1.86094 0.00003 0.00031 0.00025 0.00056 1.86150 A13 1.91295 0.00001 0.00015 -0.00003 0.00012 1.91307 A14 1.88810 0.00000 0.00009 0.00008 0.00018 1.88828 A15 1.96671 -0.00001 -0.00005 -0.00011 -0.00016 1.96655 A16 1.86094 0.00003 0.00031 0.00025 0.00056 1.86150 A17 1.91545 -0.00001 -0.00030 0.00008 -0.00022 1.91523 A18 1.91652 -0.00001 -0.00018 -0.00025 -0.00044 1.91609 A19 2.18665 0.00000 0.00010 -0.00010 0.00000 2.18665 A20 2.02048 -0.00008 -0.00059 -0.00005 -0.00064 2.01985 A21 2.07597 0.00008 0.00050 0.00014 0.00064 2.07661 A22 2.12696 0.00002 -0.00008 0.00013 0.00005 2.12702 A23 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A24 2.03321 -0.00004 -0.00026 -0.00001 -0.00027 2.03294 D1 0.00687 -0.00001 -0.00006 -0.00005 -0.00011 0.00675 D2 -3.14060 0.00002 0.00005 0.00078 0.00083 -3.13978 D3 3.13416 -0.00002 0.00082 -0.00099 -0.00017 3.13399 D4 -0.01331 0.00001 0.00092 -0.00015 0.00077 -0.01254 D5 -2.06398 -0.00001 -0.00528 -0.00050 -0.00578 -2.06977 D6 2.11324 0.00000 -0.00523 -0.00037 -0.00561 2.10763 D7 0.07301 -0.00002 -0.00533 -0.00057 -0.00590 0.06710 D8 1.06371 -0.00002 -0.00442 -0.00141 -0.00583 1.05788 D9 -1.04225 -0.00001 -0.00437 -0.00128 -0.00565 -1.04791 D10 -3.08248 -0.00003 -0.00447 -0.00148 -0.00595 -3.08843 D11 -1.00313 -0.00002 -0.00037 -0.00001 -0.00038 -1.00351 D12 1.01950 0.00002 0.00013 0.00032 0.00045 1.01995 D13 -3.14152 0.00000 -0.00006 -0.00001 -0.00007 3.14159 D14 1.11903 -0.00004 -0.00058 -0.00032 -0.00090 1.11814 D15 -3.14153 0.00000 -0.00007 0.00001 -0.00007 -3.14159 D16 -1.01936 -0.00002 -0.00027 -0.00032 -0.00059 -1.01995 D17 -3.14153 0.00000 -0.00007 0.00001 -0.00006 -3.14159 D18 -1.11890 0.00004 0.00043 0.00033 0.00077 -1.11813 D19 1.00327 0.00002 0.00024 0.00000 0.00024 1.00351 D20 2.06389 0.00001 0.00533 0.00052 0.00585 2.06974 D21 -1.06381 0.00002 0.00446 0.00146 0.00591 -1.05790 D22 -0.07309 0.00002 0.00539 0.00058 0.00597 -0.06713 D23 3.08239 0.00003 0.00451 0.00151 0.00603 3.08842 D24 -2.11332 0.00000 0.00529 0.00038 0.00567 -2.10765 D25 1.04216 0.00001 0.00441 0.00132 0.00573 1.04789 D26 -3.13416 0.00002 -0.00084 0.00103 0.00018 -3.13398 D27 0.01332 -0.00001 -0.00094 0.00017 -0.00077 0.01255 D28 -0.00687 0.00001 0.00005 0.00006 0.00011 -0.00675 D29 3.14062 -0.00002 -0.00005 -0.00079 -0.00085 3.13977 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.008300 0.001800 NO RMS Displacement 0.003142 0.001200 NO Predicted change in Energy=-7.900943D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.881178 -0.445403 0.148995 2 6 0 -2.998321 0.225129 -0.134997 3 1 0 -1.896334 -1.536672 0.116149 4 1 0 -3.923583 -0.283965 -0.391797 5 1 0 -3.031751 1.312976 -0.117104 6 6 0 -0.559508 0.178901 0.504067 7 6 0 0.559544 -0.178894 -0.504033 8 1 0 -0.243982 -0.159625 1.501667 9 1 0 -0.668432 1.269923 0.561833 10 1 0 0.668467 -1.269916 -0.561799 11 1 0 0.244018 0.159634 -1.501631 12 6 0 1.881216 0.445409 -0.148964 13 6 0 2.998350 -0.225128 0.135051 14 1 0 1.896380 1.536678 -0.116131 15 1 0 3.923613 0.283962 0.391858 16 1 0 3.031770 -1.312975 0.117176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333519 0.000000 3 H 1.091868 2.093177 0.000000 4 H 2.118948 1.086846 2.436601 0.000000 5 H 2.118142 1.088507 3.076373 1.849606 0.000000 6 C 1.504209 2.521577 2.209248 3.511954 2.789976 7 C 2.540590 3.599698 2.873939 4.485763 3.908041 8 H 2.142848 3.226931 2.558551 4.140064 3.544097 9 H 2.140918 2.646799 3.095699 3.730950 2.459285 10 H 2.772316 3.982794 2.666267 4.699779 4.534391 11 H 2.758096 3.519196 3.174236 4.335598 3.738687 12 C 3.877877 4.884526 4.274203 5.855480 4.989081 13 C 4.884517 6.019611 5.067390 6.942203 6.228279 14 H 4.274211 5.067407 4.887138 6.104319 4.933206 15 H 5.855472 6.942204 6.104302 7.906652 7.049468 16 H 4.989063 6.228270 4.933179 7.049458 6.611867 6 7 8 9 10 6 C 0.000000 7 C 1.548083 0.000000 8 H 1.099709 2.160754 0.000000 9 H 1.097967 2.177858 1.762684 0.000000 10 H 2.177858 1.097967 2.514597 3.082310 0.000000 11 H 2.160753 1.099709 3.059390 2.514596 1.762684 12 C 2.540592 1.504208 2.758100 2.772320 2.140919 13 C 3.599689 2.521575 3.519183 3.982789 2.646797 14 H 2.873950 2.209250 3.174251 2.666281 3.095701 15 H 4.485755 3.511953 4.335585 4.699776 3.730948 16 H 3.908024 2.789972 3.738661 4.534378 2.459281 11 12 13 14 15 11 H 0.000000 12 C 2.142847 0.000000 13 C 3.226935 1.333519 0.000000 14 H 2.558547 1.091868 2.093177 0.000000 15 H 4.140069 2.118948 1.086846 2.436601 0.000000 16 H 3.544104 2.118141 1.088507 3.076372 1.849606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.879455 -0.441046 0.180563 2 6 0 -2.999178 0.203168 -0.150318 3 1 0 -1.890323 -1.531933 0.225523 4 1 0 -3.922397 -0.326551 -0.370088 5 1 0 -3.036880 1.289387 -0.209943 6 6 0 -0.560298 0.212145 0.490099 7 6 0 0.560300 -0.212143 -0.490105 8 1 0 -0.243596 -0.053231 1.509233 9 1 0 -0.673513 1.304075 0.470029 10 1 0 0.673513 -1.304073 -0.470036 11 1 0 0.243598 0.053235 -1.509239 12 6 0 1.879458 0.441046 -0.180573 13 6 0 2.999173 -0.203170 0.150331 14 1 0 1.890335 1.531934 -0.225546 15 1 0 3.922392 0.326545 0.370108 16 1 0 3.036865 -1.289389 0.209975 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773109 1.3347691 1.3143451 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4859714419 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759229. SCF Done: E(RB3LYP) = -234.611710350 A.U. after 8 cycles Convg = 0.4440D-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 -0.000022278 0.000006479 -0.000027474 2 6 0.000014911 -0.000013646 -0.000005645 3 1 0.000008656 -0.000001495 0.000017252 4 1 -0.000009682 0.000007581 0.000010019 5 1 -0.000002410 0.000005789 0.000005276 6 6 0.000015107 0.000016390 0.000036379 7 6 -0.000015215 -0.000016069 -0.000036883 8 1 0.000008610 0.000003721 -0.000002227 9 1 -0.000000704 -0.000003708 -0.000009019 10 1 0.000000810 0.000003898 0.000009088 11 1 -0.000008723 -0.000003873 0.000002082 12 6 0.000022325 -0.000006853 0.000028309 13 6 -0.000014807 0.000013595 0.000005961 14 1 -0.000008843 0.000001492 -0.000017442 15 1 0.000009758 -0.000007530 -0.000010280 16 1 0.000002485 -0.000005772 -0.000005395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036883 RMS 0.000013676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015763 RMS 0.000006649 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.56D-06 DEPred=-7.90D-07 R= 1.97D+00 SS= 1.41D+00 RLast= 2.04D-02 DXNew= 5.6560D-01 6.1230D-02 Trust test= 1.97D+00 RLast= 2.04D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00232 0.00648 0.01704 0.01764 Eigenvalues --- 0.03144 0.03198 0.03198 0.03338 0.04028 Eigenvalues --- 0.04033 0.04858 0.05392 0.09213 0.09336 Eigenvalues --- 0.12842 0.12935 0.14602 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16092 0.21612 0.21944 Eigenvalues --- 0.22000 0.22055 0.27246 0.30162 0.31461 Eigenvalues --- 0.35065 0.35331 0.35424 0.35426 0.36368 Eigenvalues --- 0.36423 0.36650 0.36709 0.36806 0.37871 Eigenvalues --- 0.62898 0.68091 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-9.18144537D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90302 0.19945 -0.13764 0.03094 0.00423 Iteration 1 RMS(Cart)= 0.00008923 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R2 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R3 2.84254 0.00001 0.00005 0.00002 0.00007 2.84261 R4 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R5 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R6 2.92545 0.00000 0.00003 0.00000 0.00004 2.92549 R7 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R8 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R9 2.07486 -0.00001 -0.00001 -0.00002 -0.00003 2.07483 R10 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R11 2.84254 0.00001 0.00005 0.00002 0.00007 2.84261 R12 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R13 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R14 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R15 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 A1 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A2 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A3 2.01984 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A4 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A5 2.12322 0.00000 0.00004 -0.00007 -0.00003 2.12319 A6 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 A7 1.96655 -0.00002 -0.00010 0.00000 -0.00010 1.96645 A8 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A9 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A10 1.88828 0.00000 0.00000 -0.00002 -0.00002 1.88827 A11 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A12 1.86150 0.00000 0.00009 0.00000 0.00009 1.86158 A13 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A14 1.88828 0.00000 0.00001 -0.00002 -0.00002 1.88827 A15 1.96655 -0.00002 -0.00011 0.00000 -0.00010 1.96645 A16 1.86150 0.00000 0.00009 0.00000 0.00009 1.86158 A17 1.91523 0.00000 0.00000 -0.00003 -0.00003 1.91521 A18 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A19 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A20 2.01985 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A21 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A22 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A23 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A24 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 D1 0.00675 0.00000 0.00000 0.00000 0.00000 0.00676 D2 -3.13978 -0.00001 -0.00016 -0.00009 -0.00025 -3.14003 D3 3.13399 0.00001 0.00016 0.00004 0.00021 3.13420 D4 -0.01254 0.00000 0.00000 -0.00005 -0.00005 -0.01259 D5 -2.06977 0.00000 0.00012 -0.00003 0.00009 -2.06968 D6 2.10763 0.00000 0.00018 -0.00006 0.00012 2.10775 D7 0.06710 -0.00001 0.00006 -0.00008 -0.00002 0.06708 D8 1.05788 0.00000 0.00028 0.00001 0.00029 1.05818 D9 -1.04791 0.00001 0.00034 -0.00001 0.00032 -1.04758 D10 -3.08843 0.00000 0.00022 -0.00003 0.00018 -3.08825 D11 -1.00351 -0.00001 -0.00005 -0.00007 -0.00012 -1.00363 D12 1.01995 0.00000 0.00006 -0.00009 -0.00003 1.01992 D13 3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 D14 1.11814 0.00000 -0.00010 0.00001 -0.00009 1.11804 D15 -3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 D16 -1.01995 0.00000 -0.00004 0.00006 0.00002 -1.01992 D17 -3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 D18 -1.11813 0.00000 0.00012 -0.00004 0.00008 -1.11805 D19 1.00351 0.00001 0.00007 0.00004 0.00011 1.00362 D20 2.06974 0.00000 -0.00013 0.00005 -0.00008 2.06966 D21 -1.05790 0.00000 -0.00029 0.00000 -0.00029 -1.05819 D22 -0.06713 0.00001 -0.00006 0.00009 0.00003 -0.06710 D23 3.08842 0.00000 -0.00022 0.00004 -0.00018 3.08823 D24 -2.10765 0.00000 -0.00018 0.00007 -0.00011 -2.10776 D25 1.04789 -0.00001 -0.00034 0.00002 -0.00032 1.04757 D26 -3.13398 -0.00001 -0.00017 -0.00004 -0.00022 -3.13420 D27 0.01255 0.00000 0.00000 0.00005 0.00004 0.01259 D28 -0.00675 0.00000 -0.00001 0.00001 0.00000 -0.00675 D29 3.13977 0.00001 0.00016 0.00010 0.00026 3.14003 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000262 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-1.684326D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3335 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0919 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5042 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0885 -DE/DX = 0.0 ! ! R6 R(6,7) 1.5481 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0997 -DE/DX = 0.0 ! ! R8 R(6,9) 1.098 -DE/DX = 0.0 ! ! R9 R(7,10) 1.098 -DE/DX = 0.0 ! ! R10 R(7,11) 1.0997 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3335 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0919 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.9809 -DE/DX = 0.0 ! ! A2 A(2,1,6) 125.2859 -DE/DX = 0.0 ! ! A3 A(3,1,6) 115.7286 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.869 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.6515 -DE/DX = 0.0 ! ! A6 A(4,2,5) 116.4789 -DE/DX = 0.0 ! ! A7 A(1,6,7) 112.675 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.7838 -DE/DX = 0.0 ! ! A9 A(1,6,9) 109.7347 -DE/DX = 0.0 ! ! A10 A(7,6,8) 108.1907 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.6109 -DE/DX = 0.0 ! ! A12 A(8,6,9) 106.6559 -DE/DX = 0.0 ! ! A13 A(6,7,10) 109.6109 -DE/DX = 0.0 ! ! A14 A(6,7,11) 108.1906 -DE/DX = 0.0 ! ! A15 A(6,7,12) 112.6751 -DE/DX = 0.0 ! ! A16 A(10,7,11) 106.6559 -DE/DX = 0.0 ! ! A17 A(10,7,12) 109.7347 -DE/DX = 0.0 ! ! A18 A(11,7,12) 109.7837 -DE/DX = 0.0 ! ! A19 A(7,12,13) 125.2857 -DE/DX = 0.0 ! ! A20 A(7,12,14) 115.7287 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9809 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8691 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.6515 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4789 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.387 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -179.896 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) 179.5644 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) -0.7186 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -118.5889 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 120.7582 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) 3.8447 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 60.6123 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -60.0406 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) -176.9541 -DE/DX = 0.0 ! ! D11 D(1,6,7,10) -57.4968 -DE/DX = 0.0 ! ! D12 D(1,6,7,11) 58.4388 -DE/DX = 0.0 ! ! D13 D(1,6,7,12) 180.0 -DE/DX = 0.0 ! ! D14 D(8,6,7,10) 64.0645 -DE/DX = 0.0 ! ! D15 D(8,6,7,11) 180.0001 -DE/DX = 0.0 ! ! D16 D(8,6,7,12) -58.4387 -DE/DX = 0.0 ! ! D17 D(9,6,7,10) 180.0001 -DE/DX = 0.0 ! ! D18 D(9,6,7,11) -64.0644 -DE/DX = 0.0 ! ! D19 D(9,6,7,12) 57.4969 -DE/DX = 0.0 ! ! D20 D(6,7,12,13) 118.5876 -DE/DX = 0.0 ! ! D21 D(6,7,12,14) -60.6131 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) -3.846 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) 176.9533 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) -120.7596 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) 60.0397 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) -179.5638 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) 0.7188 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.3869 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.8957 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.881178 -0.445403 0.148995 2 6 0 -2.998321 0.225129 -0.134997 3 1 0 -1.896334 -1.536672 0.116149 4 1 0 -3.923583 -0.283965 -0.391797 5 1 0 -3.031751 1.312976 -0.117104 6 6 0 -0.559508 0.178901 0.504067 7 6 0 0.559544 -0.178894 -0.504033 8 1 0 -0.243982 -0.159625 1.501667 9 1 0 -0.668432 1.269923 0.561833 10 1 0 0.668467 -1.269916 -0.561799 11 1 0 0.244018 0.159634 -1.501631 12 6 0 1.881216 0.445409 -0.148964 13 6 0 2.998350 -0.225128 0.135051 14 1 0 1.896380 1.536678 -0.116131 15 1 0 3.923613 0.283962 0.391858 16 1 0 3.031770 -1.312975 0.117176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333519 0.000000 3 H 1.091868 2.093177 0.000000 4 H 2.118948 1.086846 2.436601 0.000000 5 H 2.118142 1.088507 3.076373 1.849606 0.000000 6 C 1.504209 2.521577 2.209248 3.511954 2.789976 7 C 2.540590 3.599698 2.873939 4.485763 3.908041 8 H 2.142848 3.226931 2.558551 4.140064 3.544097 9 H 2.140918 2.646799 3.095699 3.730950 2.459285 10 H 2.772316 3.982794 2.666267 4.699779 4.534391 11 H 2.758096 3.519196 3.174236 4.335598 3.738687 12 C 3.877877 4.884526 4.274203 5.855480 4.989081 13 C 4.884517 6.019611 5.067390 6.942203 6.228279 14 H 4.274211 5.067407 4.887138 6.104319 4.933206 15 H 5.855472 6.942204 6.104302 7.906652 7.049468 16 H 4.989063 6.228270 4.933179 7.049458 6.611867 6 7 8 9 10 6 C 0.000000 7 C 1.548083 0.000000 8 H 1.099709 2.160754 0.000000 9 H 1.097967 2.177858 1.762684 0.000000 10 H 2.177858 1.097967 2.514597 3.082310 0.000000 11 H 2.160753 1.099709 3.059390 2.514596 1.762684 12 C 2.540592 1.504208 2.758100 2.772320 2.140919 13 C 3.599689 2.521575 3.519183 3.982789 2.646797 14 H 2.873950 2.209250 3.174251 2.666281 3.095701 15 H 4.485755 3.511953 4.335585 4.699776 3.730948 16 H 3.908024 2.789972 3.738661 4.534378 2.459281 11 12 13 14 15 11 H 0.000000 12 C 2.142847 0.000000 13 C 3.226935 1.333519 0.000000 14 H 2.558547 1.091868 2.093177 0.000000 15 H 4.140069 2.118948 1.086846 2.436601 0.000000 16 H 3.544104 2.118141 1.088507 3.076372 1.849606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.879455 -0.441046 0.180563 2 6 0 -2.999178 0.203168 -0.150318 3 1 0 -1.890323 -1.531933 0.225523 4 1 0 -3.922397 -0.326551 -0.370088 5 1 0 -3.036880 1.289387 -0.209943 6 6 0 -0.560298 0.212145 0.490099 7 6 0 0.560300 -0.212143 -0.490105 8 1 0 -0.243596 -0.053231 1.509233 9 1 0 -0.673513 1.304075 0.470029 10 1 0 0.673513 -1.304073 -0.470036 11 1 0 0.243598 0.053235 -1.509239 12 6 0 1.879458 0.441046 -0.180573 13 6 0 2.999173 -0.203170 0.150331 14 1 0 1.890335 1.531934 -0.225546 15 1 0 3.922392 0.326545 0.370108 16 1 0 3.036865 -1.289389 0.209975 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773109 1.3347691 1.3143451 ********************************************************************** 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 -0.47485 -0.45812 -0.43915 Alpha occ. eigenvalues -- -0.40102 -0.39953 -0.38019 -0.35062 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25909 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02740 0.10998 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14703 0.15083 0.15795 0.18784 0.18827 Alpha virt. eigenvalues -- 0.19139 0.20592 0.24366 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37742 0.48794 0.51648 0.53035 Alpha virt. eigenvalues -- 0.53184 0.54845 0.58048 0.60560 0.60760 Alpha virt. eigenvalues -- 0.65082 0.66974 0.67848 0.68781 0.70383 Alpha virt. eigenvalues -- 0.74651 0.76287 0.79367 0.83501 0.84898 Alpha virt. eigenvalues -- 0.86694 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99380 1.10445 Alpha virt. eigenvalues -- 1.17506 1.18920 1.30453 1.30960 1.33667 Alpha virt. eigenvalues -- 1.37832 1.47344 1.48766 1.60933 1.62171 Alpha virt. eigenvalues -- 1.67715 1.71123 1.75447 1.85542 1.90208 Alpha virt. eigenvalues -- 1.91168 1.94121 1.98934 1.99918 2.01713 Alpha virt. eigenvalues -- 2.08914 2.13631 2.20150 2.23356 2.25379 Alpha virt. eigenvalues -- 2.34890 2.35739 2.41823 2.46360 2.51944 Alpha virt. eigenvalues -- 2.59878 2.61720 2.78459 2.78807 2.85127 Alpha virt. eigenvalues -- 2.93622 4.10563 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39383 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.770391 0.684987 0.367101 -0.024702 -0.035268 0.388361 2 C 0.684987 5.007051 -0.047489 0.365379 0.368717 -0.032343 3 H 0.367101 -0.047489 0.610144 -0.008201 0.006120 -0.056900 4 H -0.024702 0.365379 -0.008201 0.568439 -0.043773 0.004904 5 H -0.035268 0.368717 0.006120 -0.043773 0.574892 -0.012412 6 C 0.388361 -0.032343 -0.056900 0.004904 -0.012412 5.054533 7 C -0.041030 -0.001595 -0.002107 -0.000103 0.000191 0.351928 8 H -0.032391 0.000816 -0.001951 -0.000207 0.000154 0.363104 9 H -0.037947 -0.006775 0.005400 0.000054 0.007093 0.367802 10 H -0.002065 0.000082 0.004042 0.000005 0.000020 -0.038447 11 H 0.000502 0.001651 -0.000168 -0.000051 0.000066 -0.044004 12 C 0.003959 -0.000045 0.000030 0.000002 -0.000008 -0.041030 13 C -0.000045 -0.000001 0.000000 0.000000 0.000000 -0.001595 14 H 0.000030 0.000000 0.000006 0.000000 0.000000 -0.002107 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000103 16 H -0.000008 0.000000 0.000000 0.000000 0.000000 0.000191 7 8 9 10 11 12 1 C -0.041030 -0.032391 -0.037947 -0.002065 0.000502 0.003959 2 C -0.001595 0.000816 -0.006775 0.000082 0.001651 -0.000045 3 H -0.002107 -0.001951 0.005400 0.004042 -0.000168 0.000030 4 H -0.000103 -0.000207 0.000054 0.000005 -0.000051 0.000002 5 H 0.000191 0.000154 0.007093 0.000020 0.000066 -0.000008 6 C 0.351928 0.363104 0.367802 -0.038447 -0.044004 -0.041030 7 C 5.054533 -0.044004 -0.038447 0.367802 0.363104 0.388361 8 H -0.044004 0.596271 -0.035495 -0.004591 0.006301 0.000502 9 H -0.038447 -0.035495 0.597703 0.005350 -0.004591 -0.002065 10 H 0.367802 -0.004591 0.005350 0.597702 -0.035495 -0.037947 11 H 0.363104 0.006301 -0.004591 -0.035495 0.596271 -0.032391 12 C 0.388361 0.000502 -0.002065 -0.037947 -0.032391 4.770391 13 C -0.032343 0.001651 0.000082 -0.006775 0.000816 0.684987 14 H -0.056899 -0.000168 0.004042 0.005400 -0.001951 0.367101 15 H 0.004904 -0.000051 0.000005 0.000054 -0.000207 -0.024702 16 H -0.012413 0.000066 0.000020 0.007093 0.000154 -0.035268 13 14 15 16 1 C -0.000045 0.000030 0.000002 -0.000008 2 C -0.000001 0.000000 0.000000 0.000000 3 H 0.000000 0.000006 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.001595 -0.002107 -0.000103 0.000191 7 C -0.032343 -0.056899 0.004904 -0.012413 8 H 0.001651 -0.000168 -0.000051 0.000066 9 H 0.000082 0.004042 0.000005 0.000020 10 H -0.006775 0.005400 0.000054 0.007093 11 H 0.000816 -0.001951 -0.000207 0.000154 12 C 0.684987 0.367101 -0.024702 -0.035268 13 C 5.007050 -0.047489 0.365379 0.368717 14 H -0.047489 0.610143 -0.008201 0.006120 15 H 0.365379 -0.008201 0.568439 -0.043773 16 H 0.368717 0.006120 -0.043773 0.574892 Mulliken atomic charges: 1 1 C -0.041878 2 C -0.340435 3 H 0.123972 4 H 0.138254 5 H 0.134209 6 C -0.301883 7 C -0.301883 8 H 0.149994 9 H 0.137768 10 H 0.137768 11 H 0.149993 12 C -0.041879 13 C -0.340435 14 H 0.123972 15 H 0.138254 16 H 0.134209 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082093 2 C -0.067972 6 C -0.014121 7 C -0.014122 12 C 0.082093 13 C -0.067972 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 926.2719 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3820 YY= -35.8018 ZZ= -40.5344 XY= 0.1567 XZ= 1.1432 YZ= -0.4382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2950 XY= 0.1567 XZ= 1.1432 YZ= -0.4382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0001 XXZ= 0.0002 XZZ= 0.0001 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5345 YYYY= -100.4546 ZZZZ= -83.7474 XXXY= 8.2919 XXXZ= 27.3126 YYYX= -1.1986 YYYZ= -0.9522 ZZZX= -0.3391 ZZZY= -0.9001 XXYY= -187.1080 XXZZ= -215.9068 YYZZ= -33.4082 XXYZ= -0.2014 YYXZ= 0.4446 ZZXY= 0.0973 N-N= 2.114859714419D+02 E-N=-9.649385262632D+02 KE= 2.322230986734D+02 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\28-Jan-201 3\0\\# opt b3lyp/6-31g(d) geom=connectivity\\Title Card Required\\0,1\ C,-1.8811776437,-0.4454033615,0.1489952164\C,-2.9983205913,0.225128985 9,-0.1349970697\H,-1.89633416,-1.5366720686,0.1161492951\H,-3.92358304 78,-0.2839651943,-0.3917974062\H,-3.0317507916,1.3129757982,-0.1171038 202\C,-0.5595075412,0.178900681,0.504067327\C,0.5595442526,-0.17889350 69,-0.5040328277\H,-0.2439823408,-0.1596252948,1.5016665333\H,-0.66843 23011,1.2699230192,0.5618328533\H,0.6684670666,-1.2699162297,-0.561799 1496\H,0.2440183312,0.1596338678,-1.5016311667\C,1.8812155519,0.445409 3628,-0.1489638817\C,2.9983499427,-0.2251277876,0.1350505576\H,1.89638 01917,1.5366782805,-0.1161312092\H,3.9236130948,0.2839616996,0.3918575 597\H,3.0317699861,-1.3129752515,0.1171761886\\Version=EM64L-G09RevC.0 1\State=1-A\HF=-234.6117104\RMSD=4.440e-09\RMSF=1.368e-05\Dipole=-0.00 00005,0.0000007,0.0000029\Quadrupole=-0.1052871,1.8402689,-1.7349818,0 .0633301,0.8555785,-0.0758653\PG=C01 [X(C6H10)]\\@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 4 minutes 52.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 28 15:32:08 2013.