Entering Link 1 = C:\G09W\l1.exe PID= 4412. 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: EM64W-G09RevC.01 23-Sep-2011 11-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=H:\3rdyearlabsmod3\Cope_Rearrangement\1_5_hexadiene_gauche5\1_5_HEXADIENE_G AUCHE5_DFT_6_31G_OPT.chk -------------------- # opt b3lyp/6-31g(d) -------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 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; --------------------------------------------- 1-5 hexadiene DFT gauche 5 6-31G optimisation --------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.03861 -0.99247 0.23385 H -1.40514 -1.35022 1.02219 H -2.89618 -1.59776 0.00942 C -0.65584 1.09069 -0.20645 C 0.50695 0.57361 0.67086 H -0.25457 1.38459 -1.17148 H -1.06662 1.99113 0.2456 H 1.14769 1.41038 0.92652 H 0.11083 0.17939 1.60134 C 1.32478 -0.48023 -0.0382 C 2.61477 -0.37991 -0.2805 H 0.78567 -1.34926 -0.36848 H 3.18717 0.47551 0.02909 H 3.15414 -1.1503 -0.7981 C -1.79854 0.12003 -0.42824 H -2.48405 0.41625 -1.20405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0727 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,15) 1.3167 estimate D2E/DX2 ! ! R4 R(4,5) 1.5457 estimate D2E/DX2 ! ! R5 R(4,6) 1.0857 estimate D2E/DX2 ! ! R6 R(4,7) 1.0881 estimate D2E/DX2 ! ! R7 R(4,15) 1.5156 estimate D2E/DX2 ! ! R8 R(5,8) 1.0845 estimate D2E/DX2 ! ! R9 R(5,9) 1.0854 estimate D2E/DX2 ! ! R10 R(5,10) 1.5107 estimate D2E/DX2 ! ! R11 R(10,11) 1.3164 estimate D2E/DX2 ! ! R12 R(10,12) 1.0747 estimate D2E/DX2 ! ! R13 R(11,13) 1.0748 estimate D2E/DX2 ! ! R14 R(11,14) 1.0735 estimate D2E/DX2 ! ! R15 R(15,16) 1.0768 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.9369 estimate D2E/DX2 ! ! A2 A(2,1,15) 122.9324 estimate D2E/DX2 ! ! A3 A(3,1,15) 121.1305 estimate D2E/DX2 ! ! A4 A(5,4,6) 108.4837 estimate D2E/DX2 ! ! A5 A(5,4,7) 108.9681 estimate D2E/DX2 ! ! A6 A(5,4,15) 115.8489 estimate D2E/DX2 ! ! A7 A(6,4,7) 106.5471 estimate D2E/DX2 ! ! A8 A(6,4,15) 108.7814 estimate D2E/DX2 ! ! A9 A(7,4,15) 107.8276 estimate D2E/DX2 ! ! A10 A(4,5,8) 108.6726 estimate D2E/DX2 ! ! A11 A(4,5,9) 109.4831 estimate D2E/DX2 ! ! A12 A(4,5,10) 111.9757 estimate D2E/DX2 ! ! A13 A(8,5,9) 107.0842 estimate D2E/DX2 ! ! A14 A(8,5,10) 109.2113 estimate D2E/DX2 ! ! A15 A(9,5,10) 110.277 estimate D2E/DX2 ! ! A16 A(5,10,11) 124.3144 estimate D2E/DX2 ! ! A17 A(5,10,12) 115.8989 estimate D2E/DX2 ! ! A18 A(11,10,12) 119.7783 estimate D2E/DX2 ! ! A19 A(10,11,13) 121.9734 estimate D2E/DX2 ! ! A20 A(10,11,14) 121.7655 estimate D2E/DX2 ! ! A21 A(13,11,14) 116.2611 estimate D2E/DX2 ! ! A22 A(1,15,4) 127.2287 estimate D2E/DX2 ! ! A23 A(1,15,16) 118.597 estimate D2E/DX2 ! ! A24 A(4,15,16) 114.1554 estimate D2E/DX2 ! ! D1 D(2,1,15,4) -1.3874 estimate D2E/DX2 ! ! D2 D(2,1,15,16) -179.7048 estimate D2E/DX2 ! ! D3 D(3,1,15,4) 178.4479 estimate D2E/DX2 ! ! D4 D(3,1,15,16) 0.1305 estimate D2E/DX2 ! ! D5 D(6,4,5,8) 69.1903 estimate D2E/DX2 ! ! D6 D(6,4,5,9) -174.1625 estimate D2E/DX2 ! ! D7 D(6,4,5,10) -51.5349 estimate D2E/DX2 ! ! D8 D(7,4,5,8) -46.4316 estimate D2E/DX2 ! ! D9 D(7,4,5,9) 70.2156 estimate D2E/DX2 ! ! D10 D(7,4,5,10) -167.1568 estimate D2E/DX2 ! ! D11 D(15,4,5,8) -168.1832 estimate D2E/DX2 ! ! D12 D(15,4,5,9) -51.536 estimate D2E/DX2 ! ! D13 D(15,4,5,10) 71.0915 estimate D2E/DX2 ! ! D14 D(5,4,15,1) 14.1965 estimate D2E/DX2 ! ! D15 D(5,4,15,16) -167.4226 estimate D2E/DX2 ! ! D16 D(6,4,15,1) 136.6657 estimate D2E/DX2 ! ! D17 D(6,4,15,16) -44.9534 estimate D2E/DX2 ! ! D18 D(7,4,15,1) -108.161 estimate D2E/DX2 ! ! D19 D(7,4,15,16) 70.2199 estimate D2E/DX2 ! ! D20 D(4,5,10,11) 121.1561 estimate D2E/DX2 ! ! D21 D(4,5,10,12) -57.7815 estimate D2E/DX2 ! ! D22 D(8,5,10,11) 0.7439 estimate D2E/DX2 ! ! D23 D(8,5,10,12) -178.1937 estimate D2E/DX2 ! ! D24 D(9,5,10,11) -116.6687 estimate D2E/DX2 ! ! D25 D(9,5,10,12) 64.3937 estimate D2E/DX2 ! ! D26 D(5,10,11,13) 0.7742 estimate D2E/DX2 ! ! D27 D(5,10,11,14) -179.3109 estimate D2E/DX2 ! ! D28 D(12,10,11,13) 179.6731 estimate D2E/DX2 ! ! D29 D(12,10,11,14) -0.412 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 -2.038610 -0.992470 0.233848 2 1 0 -1.405141 -1.350219 1.022189 3 1 0 -2.896182 -1.597761 0.009422 4 6 0 -0.655837 1.090685 -0.206452 5 6 0 0.506953 0.573614 0.670862 6 1 0 -0.254571 1.384587 -1.171482 7 1 0 -1.066618 1.991128 0.245599 8 1 0 1.147693 1.410384 0.926520 9 1 0 0.110834 0.179386 1.601335 10 6 0 1.324777 -0.480232 -0.038195 11 6 0 2.614767 -0.379908 -0.280496 12 1 0 0.785674 -1.349260 -0.368481 13 1 0 3.187175 0.475506 0.029093 14 1 0 3.154142 -1.150300 -0.798100 15 6 0 -1.798543 0.120027 -0.428242 16 1 0 -2.484045 0.416251 -1.204045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072730 0.000000 3 H 1.073394 1.819389 0.000000 4 C 2.538791 2.833554 3.506207 0.000000 5 C 3.020512 2.735081 4.090685 1.545679 0.000000 6 H 3.287575 3.689874 4.155363 1.085668 2.152168 7 H 3.137955 3.447070 4.035246 1.088067 2.160167 8 H 4.050436 3.761255 5.122785 2.153730 1.084478 9 H 2.804171 2.230086 3.838565 2.164797 1.085406 10 C 3.413029 3.055118 4.366650 2.533559 1.510692 11 C 4.721620 4.335684 5.651352 3.586778 2.501433 12 H 2.909756 2.594925 3.709532 2.838580 2.203489 13 H 5.431916 5.040722 6.426979 3.899060 2.757731 14 H 5.296650 4.913296 6.120354 4.459597 3.483868 15 C 1.316680 2.102413 2.084984 1.515633 2.594048 16 H 2.061660 3.039830 2.387175 2.189155 3.533569 6 7 8 9 10 6 H 0.000000 7 H 1.742249 0.000000 8 H 2.523613 2.388324 0.000000 9 H 3.045414 2.550847 1.745224 0.000000 10 C 2.693739 3.450642 2.129897 2.144018 0.000000 11 C 3.484308 4.410350 2.610429 3.181789 1.316377 12 H 3.033289 3.868627 3.069808 2.583088 1.074677 13 H 3.756784 4.520922 2.416373 3.467493 2.094395 14 H 4.264316 5.364018 3.682018 4.097204 2.091177 15 C 2.129640 2.119150 3.490087 2.787190 3.204306 16 H 2.430903 2.567256 4.326330 3.828793 4.082893 11 12 13 14 15 11 C 0.000000 12 H 2.071947 0.000000 13 H 1.074816 3.042210 0.000000 14 H 1.073472 2.415326 1.824441 0.000000 15 C 4.443992 2.973307 5.019253 5.126365 0.000000 16 H 5.242585 3.808708 5.804040 5.865835 1.076816 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.038610 -0.992470 0.233848 2 1 0 -1.405141 -1.350219 1.022189 3 1 0 -2.896182 -1.597761 0.009422 4 6 0 -0.655837 1.090685 -0.206452 5 6 0 0.506953 0.573614 0.670862 6 1 0 -0.254571 1.384587 -1.171482 7 1 0 -1.066618 1.991128 0.245599 8 1 0 1.147693 1.410384 0.926520 9 1 0 0.110834 0.179386 1.601335 10 6 0 1.324777 -0.480232 -0.038195 11 6 0 2.614767 -0.379908 -0.280496 12 1 0 0.785674 -1.349260 -0.368481 13 1 0 3.187175 0.475506 0.029093 14 1 0 3.154142 -1.150300 -0.798100 15 6 0 -1.798543 0.120027 -0.428242 16 1 0 -2.484045 0.416251 -1.204045 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3707917 1.9583349 1.7379099 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 219.2048616968 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=19758763. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.606921563 A.U. after 14 cycles Convg = 0.5407D-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 -- -10.18553 -10.18456 -10.18219 -10.17833 -10.17011 Alpha occ. eigenvalues -- -10.16746 -0.81093 -0.76665 -0.71136 -0.64096 Alpha occ. eigenvalues -- -0.55867 -0.53640 -0.48317 -0.45217 -0.43748 Alpha occ. eigenvalues -- -0.42603 -0.39533 -0.37203 -0.35504 -0.33558 Alpha occ. eigenvalues -- -0.32718 -0.25688 -0.24943 Alpha virt. eigenvalues -- 0.02705 0.03198 0.10675 0.12111 0.13839 Alpha virt. eigenvalues -- 0.14533 0.15654 0.17632 0.19183 0.19997 Alpha virt. eigenvalues -- 0.20154 0.21962 0.22663 0.30011 0.30205 Alpha virt. eigenvalues -- 0.37364 0.39333 0.48427 0.50397 0.53201 Alpha virt. eigenvalues -- 0.55782 0.56209 0.58959 0.60766 0.64095 Alpha virt. eigenvalues -- 0.65091 0.66326 0.68100 0.69051 0.70350 Alpha virt. eigenvalues -- 0.71914 0.77387 0.83898 0.85869 0.86858 Alpha virt. eigenvalues -- 0.87199 0.89315 0.92164 0.92531 0.94832 Alpha virt. eigenvalues -- 0.95596 0.98188 0.98623 1.01922 1.08626 Alpha virt. eigenvalues -- 1.12043 1.14637 1.24785 1.26037 1.38192 Alpha virt. eigenvalues -- 1.42212 1.46373 1.52511 1.57350 1.66518 Alpha virt. eigenvalues -- 1.69938 1.71596 1.80258 1.83791 1.87056 Alpha virt. eigenvalues -- 1.92824 1.97679 1.98920 2.00156 2.08125 Alpha virt. eigenvalues -- 2.13653 2.16793 2.20436 2.24347 2.32264 Alpha virt. eigenvalues -- 2.34018 2.39760 2.43117 2.48031 2.51513 Alpha virt. eigenvalues -- 2.55188 2.60407 2.80590 2.81174 2.91017 Alpha virt. eigenvalues -- 2.92279 4.12148 4.13798 4.20475 4.28231 Alpha virt. eigenvalues -- 4.41849 4.53475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.995025 0.370094 0.367263 -0.046967 -0.006809 0.002880 2 H 0.370094 0.572286 -0.046063 -0.014328 0.005112 0.000124 3 H 0.367263 -0.046063 0.569569 0.005974 -0.000024 -0.000158 4 C -0.046967 -0.014328 0.005974 5.058117 0.361001 0.363140 5 C -0.006809 0.005112 -0.000024 0.361001 5.029912 -0.039425 6 H 0.002880 0.000124 -0.000158 0.363140 -0.039425 0.594069 7 H -0.002016 0.000259 -0.000179 0.359575 -0.030617 -0.036999 8 H 0.000220 -0.000135 -0.000002 -0.030695 0.367098 -0.001798 9 H 0.002961 0.003255 -0.000055 -0.042093 0.367614 0.006249 10 C -0.002151 -0.000153 0.000045 -0.046468 0.402551 -0.002486 11 C 0.000195 0.000001 0.000000 -0.002215 -0.034676 0.001659 12 H 0.003752 0.000720 -0.000032 -0.002893 -0.059370 -0.000431 13 H -0.000003 0.000000 0.000000 0.000262 -0.013796 0.000094 14 H 0.000002 -0.000001 0.000000 -0.000145 0.005553 -0.000067 15 C 0.702845 -0.035618 -0.023897 0.389924 -0.041285 -0.034820 16 H -0.049335 0.006691 -0.009990 -0.053210 0.004391 -0.003352 7 8 9 10 11 12 1 C -0.002016 0.000220 0.002961 -0.002151 0.000195 0.003752 2 H 0.000259 -0.000135 0.003255 -0.000153 0.000001 0.000720 3 H -0.000179 -0.000002 -0.000055 0.000045 0.000000 -0.000032 4 C 0.359575 -0.030695 -0.042093 -0.046468 -0.002215 -0.002893 5 C -0.030617 0.367098 0.367614 0.402551 -0.034676 -0.059370 6 H -0.036999 -0.001798 0.006249 -0.002486 0.001659 -0.000431 7 H 0.593810 -0.004170 -0.002185 0.005138 0.000013 0.000068 8 H -0.004170 0.595201 -0.035266 -0.039694 -0.006641 0.005465 9 H -0.002185 -0.035266 0.596000 -0.037454 0.000073 -0.002169 10 C 0.005138 -0.039694 -0.037454 4.760980 0.693344 0.369992 11 C 0.000013 -0.006641 0.000073 0.693344 5.000668 -0.046005 12 H 0.000068 0.005465 -0.002169 0.369992 -0.046005 0.593153 13 H -0.000022 0.007477 0.000206 -0.034644 0.368994 0.006430 14 H 0.000004 0.000061 -0.000227 -0.026308 0.367631 -0.008602 15 C -0.034372 0.004451 -0.007337 -0.003418 0.000290 0.005435 16 H 0.000700 -0.000147 0.000026 -0.000006 -0.000005 -0.000060 13 14 15 16 1 C -0.000003 0.000002 0.702845 -0.049335 2 H 0.000000 -0.000001 -0.035618 0.006691 3 H 0.000000 0.000000 -0.023897 -0.009990 4 C 0.000262 -0.000145 0.389924 -0.053210 5 C -0.013796 0.005553 -0.041285 0.004391 6 H 0.000094 -0.000067 -0.034820 -0.003352 7 H -0.000022 0.000004 -0.034372 0.000700 8 H 0.007477 0.000061 0.004451 -0.000147 9 H 0.000206 -0.000227 -0.007337 0.000026 10 C -0.034644 -0.026308 -0.003418 -0.000006 11 C 0.368994 0.367631 0.000290 -0.000005 12 H 0.006430 -0.008602 0.005435 -0.000060 13 H 0.579130 -0.046146 0.000003 0.000000 14 H -0.046146 0.571837 0.000003 0.000000 15 C 0.000003 0.000003 4.767452 0.368082 16 H 0.000000 0.000000 0.368082 0.611277 Mulliken atomic charges: 1 1 C -0.337956 2 H 0.137754 3 H 0.137549 4 C -0.298980 5 C -0.317228 6 H 0.151320 7 H 0.150991 8 H 0.138576 9 H 0.150401 10 C -0.039267 11 C -0.343326 12 H 0.134546 13 H 0.132014 14 H 0.136406 15 C -0.057739 16 H 0.124939 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062653 4 C 0.003331 5 C -0.028251 10 C 0.095279 11 C -0.074906 15 C 0.067200 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 748.5118 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2541 Y= 0.3902 Z= -0.0182 Tot= 0.4660 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.0246 YY= -36.8042 ZZ= -38.6607 XY= 0.5986 XZ= 0.5707 YZ= 0.0198 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1947 YY= 1.0256 ZZ= -0.8309 XY= 0.5986 XZ= 0.5707 YZ= 0.0198 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6737 YYY= 0.6426 ZZZ= 0.5532 XYY= -0.8104 XXY= -0.7685 XXZ= -5.3494 XZZ= -1.9175 YZZ= 0.6117 YYZ= 0.2007 XYZ= 3.3113 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -711.1110 YYYY= -196.1308 ZZZZ= -100.7400 XXXY= 10.6005 XXXZ= 5.6496 YYYX= 0.7589 YYYZ= 1.8941 ZZZX= 2.2129 ZZZY= -1.8481 XXYY= -145.8416 XXZZ= -142.7357 YYZZ= -49.2511 XXYZ= 5.3203 YYXZ= -3.1950 ZZXY= -1.3902 N-N= 2.192048616968D+02 E-N=-9.806249151252D+02 KE= 2.324944458663D+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 -0.003090081 -0.009709463 0.004753163 2 1 0.006291856 -0.003483926 0.007455426 3 1 -0.007853642 -0.005630805 -0.001861666 4 6 -0.000838145 -0.012517255 0.006744896 5 6 -0.001655187 -0.003454494 -0.013720672 6 1 0.002491652 0.003629018 -0.007286442 7 1 -0.002794717 0.007528539 0.002240977 8 1 0.004816633 0.005872062 0.002672728 9 1 -0.003304526 -0.002614598 0.007793359 10 6 -0.015252935 0.008347538 0.009926728 11 6 0.011271828 -0.000304679 -0.002765635 12 1 -0.004974611 -0.008572767 -0.003310166 13 1 0.005255070 0.007983320 0.002976906 14 1 0.005251421 -0.007061024 -0.004878829 15 6 0.011096926 0.017374762 -0.003475419 16 1 -0.006711543 0.002613771 -0.007265354 ------------------------------------------------------------------- Cartesian Forces: Max 0.017374762 RMS 0.007085432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022252428 RMS 0.005313553 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 0.00559 0.00625 0.01662 0.01698 Eigenvalues --- 0.03191 0.03191 0.03195 0.03195 0.03695 Eigenvalues --- 0.04104 0.05281 0.05404 0.09218 0.09835 Eigenvalues --- 0.12757 0.13154 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21946 0.22000 Eigenvalues --- 0.22001 0.22008 0.28022 0.30791 0.31281 Eigenvalues --- 0.35037 0.35318 0.35349 0.35459 0.36382 Eigenvalues --- 0.36628 0.36645 0.36795 0.36804 0.36887 Eigenvalues --- 0.62766 0.62843 RFO step: Lambda=-4.30080363D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02943951 RMS(Int)= 0.00024406 Iteration 2 RMS(Cart)= 0.00037609 RMS(Int)= 0.00002448 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02717 0.01037 0.00000 0.02778 0.02778 2.05494 R2 2.02842 0.00984 0.00000 0.02642 0.02642 2.05484 R3 2.48816 0.02198 0.00000 0.03478 0.03478 2.52294 R4 2.92091 0.00023 0.00000 0.00081 0.00081 2.92172 R5 2.05162 0.00838 0.00000 0.02344 0.02344 2.07506 R6 2.05615 0.00821 0.00000 0.02316 0.02316 2.07931 R7 2.86413 -0.00048 0.00000 -0.00154 -0.00154 2.86259 R8 2.04937 0.00801 0.00000 0.02232 0.02232 2.07168 R9 2.05112 0.00883 0.00000 0.02469 0.02469 2.07581 R10 2.85479 -0.00036 0.00000 -0.00112 -0.00112 2.85367 R11 2.48759 0.02225 0.00000 0.03517 0.03517 2.52276 R12 2.03085 0.01044 0.00000 0.02817 0.02817 2.05901 R13 2.03111 0.01001 0.00000 0.02702 0.02702 2.05813 R14 2.02857 0.01006 0.00000 0.02702 0.02702 2.05559 R15 2.03489 0.01022 0.00000 0.02777 0.02777 2.06266 A1 2.02348 -0.00007 0.00000 -0.00043 -0.00044 2.02304 A2 2.14558 -0.00028 0.00000 -0.00171 -0.00172 2.14386 A3 2.11413 0.00035 0.00000 0.00216 0.00215 2.11628 A4 1.89340 -0.00010 0.00000 0.00374 0.00368 1.89707 A5 1.90185 -0.00057 0.00000 -0.00240 -0.00240 1.89945 A6 2.02194 0.00255 0.00000 0.01505 0.01498 2.03693 A7 1.85960 -0.00058 0.00000 -0.01621 -0.01622 1.84338 A8 1.89859 -0.00083 0.00000 -0.00038 -0.00049 1.89810 A9 1.88195 -0.00070 0.00000 -0.00253 -0.00255 1.87940 A10 1.89669 -0.00061 0.00000 0.00054 0.00048 1.89717 A11 1.91084 -0.00152 0.00000 -0.00785 -0.00787 1.90297 A12 1.95434 0.00407 0.00000 0.02105 0.02101 1.97535 A13 1.86897 0.00015 0.00000 -0.00929 -0.00932 1.85965 A14 1.90610 -0.00134 0.00000 -0.00358 -0.00366 1.90243 A15 1.92470 -0.00091 0.00000 -0.00217 -0.00216 1.92254 A16 2.16970 0.00131 0.00000 0.00586 0.00586 2.17555 A17 2.02282 -0.00034 0.00000 -0.00102 -0.00102 2.02179 A18 2.09052 -0.00097 0.00000 -0.00485 -0.00485 2.08567 A19 2.12884 -0.00031 0.00000 -0.00191 -0.00191 2.12692 A20 2.12521 0.00041 0.00000 0.00251 0.00251 2.12772 A21 2.02914 -0.00010 0.00000 -0.00059 -0.00059 2.02855 A22 2.22056 0.00093 0.00000 0.00414 0.00414 2.22469 A23 2.06991 -0.00076 0.00000 -0.00388 -0.00389 2.06602 A24 1.99239 -0.00016 0.00000 -0.00020 -0.00020 1.99219 D1 -0.02421 -0.00015 0.00000 -0.00388 -0.00388 -0.02809 D2 -3.13644 -0.00021 0.00000 -0.00605 -0.00605 3.14070 D3 3.11450 -0.00005 0.00000 -0.00101 -0.00101 3.11349 D4 0.00228 -0.00010 0.00000 -0.00318 -0.00318 -0.00090 D5 1.20760 -0.00007 0.00000 -0.00352 -0.00353 1.20407 D6 -3.03971 -0.00108 0.00000 -0.01870 -0.01870 -3.05841 D7 -0.89945 -0.00056 0.00000 -0.01272 -0.01277 -0.91223 D8 -0.81038 0.00098 0.00000 0.01496 0.01498 -0.79541 D9 1.22549 -0.00003 0.00000 -0.00022 -0.00020 1.22529 D10 -2.91744 0.00049 0.00000 0.00576 0.00573 -2.91171 D11 -2.93535 0.00057 0.00000 0.00957 0.00961 -2.92575 D12 -0.89947 -0.00045 0.00000 -0.00561 -0.00557 -0.90505 D13 1.24078 0.00007 0.00000 0.00037 0.00036 1.24114 D14 0.24778 -0.00038 0.00000 -0.02163 -0.02163 0.22614 D15 -2.92208 -0.00034 0.00000 -0.01960 -0.01960 -2.94168 D16 2.38527 0.00064 0.00000 -0.00629 -0.00629 2.37898 D17 -0.78459 0.00068 0.00000 -0.00426 -0.00426 -0.78884 D18 -1.88777 -0.00084 0.00000 -0.02687 -0.02687 -1.91464 D19 1.22557 -0.00080 0.00000 -0.02484 -0.02484 1.20073 D20 2.11457 0.00022 0.00000 0.00137 0.00136 2.11593 D21 -1.00848 0.00025 0.00000 0.00273 0.00272 -1.00576 D22 0.01298 -0.00072 0.00000 -0.01039 -0.01039 0.00260 D23 -3.11007 -0.00069 0.00000 -0.00903 -0.00902 -3.11909 D24 -2.03625 0.00043 0.00000 0.00431 0.00431 -2.03194 D25 1.12388 0.00046 0.00000 0.00567 0.00567 1.12956 D26 0.01351 0.00005 0.00000 0.00181 0.00181 0.01532 D27 -3.12957 0.00006 0.00000 0.00212 0.00211 -3.12745 D28 3.13589 0.00003 0.00000 0.00044 0.00045 3.13633 D29 -0.00719 0.00004 0.00000 0.00075 0.00075 -0.00644 Item Value Threshold Converged? Maximum Force 0.022252 0.000450 NO RMS Force 0.005314 0.000300 NO Maximum Displacement 0.086421 0.001800 NO RMS Displacement 0.029621 0.001200 NO Predicted change in Energy=-2.180496D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.062282 -1.006873 0.229505 2 1 0 -1.406859 -1.393292 1.006423 3 1 0 -2.941914 -1.606591 0.008214 4 6 0 -0.663285 1.088157 -0.207738 5 6 0 0.510631 0.575975 0.658309 6 1 0 -0.271084 1.394323 -1.186619 7 1 0 -1.068261 2.003790 0.248683 8 1 0 1.155937 1.424805 0.913090 9 1 0 0.113870 0.188833 1.606643 10 6 0 1.339281 -0.482474 -0.029747 11 6 0 2.647570 -0.381420 -0.275431 12 1 0 0.799855 -1.372319 -0.352831 13 1 0 3.223333 0.492562 0.025937 14 1 0 3.198958 -1.167395 -0.786758 15 6 0 -1.818178 0.131886 -0.423248 16 1 0 -2.525104 0.451451 -1.191057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087429 0.000000 3 H 1.087374 1.843451 0.000000 4 C 2.556859 2.860888 3.535598 0.000000 5 C 3.051092 2.770553 4.135974 1.546107 0.000000 6 H 3.313539 3.724274 4.191234 1.098074 2.164378 7 H 3.170575 3.496997 4.074709 1.100323 2.167799 8 H 4.091123 3.810289 5.176924 2.163136 1.096287 9 H 2.839342 2.275082 3.887973 2.169039 1.098469 10 C 3.451498 3.073194 4.426479 2.551242 1.510098 11 C 4.777956 4.370976 5.729209 3.622982 2.520909 12 H 2.943552 2.591833 3.766441 2.866317 2.214024 13 H 5.497952 5.094750 6.512836 3.938926 2.786684 14 H 5.360896 4.947734 6.207671 4.509956 3.514920 15 C 1.335083 2.130566 2.114532 1.514819 2.605827 16 H 2.087800 3.079361 2.418164 2.199700 3.556873 6 7 8 9 10 6 H 0.000000 7 H 1.751294 0.000000 8 H 2.538916 2.392429 0.000000 9 H 3.066546 2.556473 1.759132 0.000000 10 C 2.730201 3.472073 2.135479 2.151757 0.000000 11 C 3.535827 4.446496 2.626785 3.207340 1.334988 12 H 3.081627 3.905098 3.090834 2.597558 1.089581 13 H 3.807153 4.555349 2.435209 3.501377 2.122133 14 H 4.331683 5.416430 3.712536 4.133460 2.121457 15 C 2.137752 2.125533 3.507535 2.802946 3.240653 16 H 2.443283 2.570019 4.350277 3.854902 4.141778 11 12 13 14 15 11 C 0.000000 12 H 2.098076 0.000000 13 H 1.089114 3.081313 0.000000 14 H 1.087769 2.446626 1.848385 0.000000 15 C 4.497582 3.020214 5.074317 5.195375 0.000000 16 H 5.318703 3.883827 5.875993 5.962298 1.091511 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.061761 -1.008639 0.223466 2 1 0 -1.405319 -1.401355 0.996356 3 1 0 -2.941488 -1.606734 -0.001801 4 6 0 -0.663852 1.090371 -0.197883 5 6 0 0.511221 0.571298 0.662474 6 1 0 -0.272885 1.404823 -1.174628 7 1 0 -1.068542 2.002041 0.266654 8 1 0 1.156594 1.418150 0.923588 9 1 0 0.115680 0.176127 1.608001 10 6 0 1.339352 -0.481126 -0.035381 11 6 0 2.647324 -0.377650 -0.281744 12 1 0 0.799790 -1.368391 -0.365261 13 1 0 3.223201 0.493945 0.026246 14 1 0 3.198326 -1.159166 -0.800273 15 6 0 -1.818735 0.135608 -0.420028 16 1 0 -2.526650 0.461382 -1.184308 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3243681 1.9182214 1.6994455 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 217.3454641230 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=19758763. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609019234 A.U. after 11 cycles Convg = 0.9960D-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 -0.000073327 0.000382985 -0.000825113 2 1 0.000070790 0.000406811 -0.000220274 3 1 0.000296307 0.000430175 -0.000077998 4 6 -0.000357414 -0.003409927 0.001656290 5 6 0.000150189 -0.000570620 -0.003242552 6 1 -0.000017810 0.000565503 -0.000499876 7 1 0.000079276 0.000736116 -0.000182180 8 1 -0.000018987 0.000286796 0.000434197 9 1 -0.000199892 -0.000126867 0.000666589 10 6 0.000103239 0.001700647 0.001164549 11 6 -0.001008329 -0.000597798 -0.000109617 12 1 0.000595449 -0.000291883 -0.000325756 13 1 -0.000461226 -0.000055167 0.000020361 14 1 -0.000462299 0.000151683 0.000354862 15 6 0.001613978 0.000702678 0.000811798 16 1 -0.000309943 -0.000311132 0.000374718 ------------------------------------------------------------------- Cartesian Forces: Max 0.003409927 RMS 0.000906866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002238627 RMS 0.000595386 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= -2.10D-03 DEPred=-2.18D-03 R= 9.62D-01 SS= 1.41D+00 RLast= 1.18D-01 DXNew= 5.0454D-01 3.5300D-01 Trust test= 9.62D-01 RLast= 1.18D-01 DXMaxT set to 3.53D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00556 0.00625 0.01659 0.01695 Eigenvalues --- 0.03191 0.03191 0.03195 0.03196 0.03576 Eigenvalues --- 0.03965 0.05206 0.05352 0.09415 0.09997 Eigenvalues --- 0.12898 0.13249 0.15921 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16008 0.21747 0.21995 Eigenvalues --- 0.22000 0.22043 0.27891 0.30316 0.31152 Eigenvalues --- 0.34775 0.35153 0.35332 0.35452 0.36415 Eigenvalues --- 0.36627 0.36665 0.36800 0.36863 0.37898 Eigenvalues --- 0.62793 0.66759 RFO step: Lambda=-1.21539372D-04 EMin= 2.29970325D-03 Quartic linear search produced a step of -0.01096. Iteration 1 RMS(Cart)= 0.02539056 RMS(Int)= 0.00025577 Iteration 2 RMS(Cart)= 0.00035522 RMS(Int)= 0.00000378 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05494 -0.00025 -0.00030 0.00030 0.00000 2.05494 R2 2.05484 -0.00046 -0.00029 -0.00032 -0.00061 2.05423 R3 2.52294 -0.00162 -0.00038 -0.00134 -0.00172 2.52123 R4 2.92172 -0.00176 -0.00001 -0.00616 -0.00617 2.91555 R5 2.07506 0.00060 -0.00026 0.00249 0.00224 2.07730 R6 2.07931 0.00051 -0.00025 0.00224 0.00198 2.08129 R7 2.86259 -0.00224 0.00002 -0.00724 -0.00722 2.85537 R8 2.07168 0.00031 -0.00024 0.00166 0.00141 2.07309 R9 2.07581 0.00069 -0.00027 0.00279 0.00252 2.07832 R10 2.85367 -0.00182 0.00001 -0.00580 -0.00578 2.84789 R11 2.52276 -0.00198 -0.00039 -0.00187 -0.00226 2.52050 R12 2.05901 0.00004 -0.00031 0.00109 0.00078 2.05979 R13 2.05813 -0.00028 -0.00030 0.00019 -0.00010 2.05802 R14 2.05559 -0.00051 -0.00030 -0.00043 -0.00073 2.05486 R15 2.06266 -0.00016 -0.00030 0.00054 0.00024 2.06290 A1 2.02304 0.00044 0.00000 0.00267 0.00268 2.02572 A2 2.14386 -0.00037 0.00002 -0.00235 -0.00233 2.14153 A3 2.11628 -0.00007 -0.00002 -0.00033 -0.00035 2.11593 A4 1.89707 0.00039 -0.00004 0.00357 0.00353 1.90061 A5 1.89945 -0.00013 0.00003 -0.00151 -0.00148 1.89797 A6 2.03693 -0.00014 -0.00016 0.00091 0.00074 2.03767 A7 1.84338 -0.00032 0.00018 -0.00576 -0.00558 1.83779 A8 1.89810 -0.00010 0.00001 0.00025 0.00025 1.89836 A9 1.87940 0.00027 0.00003 0.00175 0.00178 1.88118 A10 1.89717 -0.00022 -0.00001 0.00041 0.00039 1.89756 A11 1.90297 -0.00025 0.00009 -0.00276 -0.00267 1.90029 A12 1.97535 0.00076 -0.00023 0.00502 0.00478 1.98014 A13 1.85965 -0.00006 0.00010 -0.00370 -0.00360 1.85605 A14 1.90243 0.00001 0.00004 0.00297 0.00300 1.90543 A15 1.92254 -0.00029 0.00002 -0.00242 -0.00239 1.92015 A16 2.17555 -0.00004 -0.00006 0.00005 -0.00001 2.17554 A17 2.02179 0.00078 0.00001 0.00475 0.00476 2.02656 A18 2.08567 -0.00074 0.00005 -0.00475 -0.00470 2.08097 A19 2.12692 -0.00031 0.00002 -0.00200 -0.00198 2.12494 A20 2.12772 -0.00013 -0.00003 -0.00070 -0.00073 2.12699 A21 2.02855 0.00044 0.00001 0.00270 0.00271 2.03125 A22 2.22469 -0.00023 -0.00005 -0.00091 -0.00095 2.22374 A23 2.06602 -0.00039 0.00004 -0.00276 -0.00271 2.06331 A24 1.99219 0.00063 0.00000 0.00368 0.00368 1.99587 D1 -0.02809 0.00003 0.00004 0.00089 0.00094 -0.02716 D2 3.14070 0.00001 0.00007 -0.00012 -0.00005 3.14065 D3 3.11349 0.00000 0.00001 0.00007 0.00008 3.11357 D4 -0.00090 -0.00002 0.00003 -0.00094 -0.00091 -0.00181 D5 1.20407 0.00008 0.00004 -0.01168 -0.01164 1.19244 D6 -3.05841 -0.00024 0.00021 -0.01735 -0.01714 -3.07556 D7 -0.91223 -0.00028 0.00014 -0.01904 -0.01890 -0.93113 D8 -0.79541 0.00033 -0.00016 -0.00597 -0.00613 -0.80154 D9 1.22529 0.00001 0.00000 -0.01164 -0.01163 1.21366 D10 -2.91171 -0.00003 -0.00006 -0.01333 -0.01339 -2.92510 D11 -2.92575 0.00017 -0.00011 -0.00772 -0.00782 -2.93357 D12 -0.90505 -0.00014 0.00006 -0.01339 -0.01333 -0.91838 D13 1.24114 -0.00019 0.00000 -0.01508 -0.01509 1.22605 D14 0.22614 -0.00032 0.00024 -0.03363 -0.03339 0.19275 D15 -2.94168 -0.00031 0.00021 -0.03274 -0.03252 -2.97420 D16 2.37898 0.00003 0.00007 -0.02797 -0.02790 2.35108 D17 -0.78884 0.00004 0.00005 -0.02707 -0.02703 -0.81587 D18 -1.91464 -0.00026 0.00029 -0.03367 -0.03338 -1.94802 D19 1.20073 -0.00025 0.00027 -0.03278 -0.03251 1.16822 D20 2.11593 0.00011 -0.00001 0.00542 0.00542 2.12135 D21 -1.00576 0.00007 -0.00003 0.00244 0.00242 -1.00334 D22 0.00260 -0.00012 0.00011 -0.00052 -0.00041 0.00219 D23 -3.11909 -0.00017 0.00010 -0.00350 -0.00341 -3.12250 D24 -2.03194 0.00010 -0.00005 0.00359 0.00355 -2.02839 D25 1.12956 0.00006 -0.00006 0.00061 0.00055 1.13011 D26 0.01532 -0.00009 -0.00002 -0.00318 -0.00320 0.01213 D27 -3.12745 -0.00016 -0.00002 -0.00561 -0.00563 -3.13308 D28 3.13633 -0.00002 0.00000 0.00000 -0.00001 3.13632 D29 -0.00644 -0.00010 -0.00001 -0.00243 -0.00244 -0.00888 Item Value Threshold Converged? Maximum Force 0.002239 0.000450 NO RMS Force 0.000595 0.000300 NO Maximum Displacement 0.089837 0.001800 NO RMS Displacement 0.025376 0.001200 NO Predicted change in Energy=-6.212640D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.037410 -1.016861 0.212190 2 1 0 -1.359319 -1.414525 0.963558 3 1 0 -2.917907 -1.617228 -0.002209 4 6 0 -0.666558 1.094379 -0.207386 5 6 0 0.508919 0.587089 0.653584 6 1 0 -0.280886 1.405362 -1.188668 7 1 0 -1.070412 2.011293 0.249990 8 1 0 1.158049 1.436738 0.898960 9 1 0 0.114326 0.212885 1.609530 10 6 0 1.328156 -0.483146 -0.020665 11 6 0 2.635647 -0.393886 -0.268661 12 1 0 0.787247 -1.376968 -0.331448 13 1 0 3.215092 0.482077 0.019405 14 1 0 3.181457 -1.192129 -0.765959 15 6 0 -1.817446 0.138268 -0.418139 16 1 0 -2.546487 0.468070 -1.160706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087427 0.000000 3 H 1.087053 1.844720 0.000000 4 C 2.551982 2.854055 3.530366 0.000000 5 C 3.041591 2.755513 4.127010 1.542841 0.000000 6 H 3.303777 3.707675 4.183015 1.099258 2.165007 7 H 3.179029 3.511249 4.079584 1.101373 2.164609 8 H 4.086901 3.804079 5.172257 2.161111 1.097034 9 H 2.845136 2.288530 3.891202 2.165177 1.099802 10 C 3.415568 3.009764 4.394944 2.549967 1.507038 11 C 4.738858 4.303466 5.692936 3.622601 2.517105 12 H 2.898949 2.507229 3.727505 2.869930 2.214785 13 H 5.465597 5.041206 6.482378 3.936184 2.781471 14 H 5.312633 4.864086 6.161677 4.510802 3.510438 15 C 1.334175 2.128412 2.113239 1.510996 2.600386 16 H 2.085430 3.076691 2.414236 2.198912 3.555463 6 7 8 9 10 6 H 0.000000 7 H 1.749354 0.000000 8 H 2.535687 2.391090 0.000000 9 H 3.067263 2.546806 1.758432 0.000000 10 C 2.742209 3.471110 2.135557 2.148343 0.000000 11 C 3.548220 4.448455 2.626370 3.202004 1.333792 12 H 3.101144 3.907592 3.093274 2.597663 1.089994 13 H 3.812316 4.556008 2.432369 3.495098 2.119856 14 H 4.348961 5.419635 3.711748 4.126052 2.119633 15 C 2.135476 2.124306 3.503477 2.801563 3.230937 16 H 2.451988 2.559374 4.347888 3.849577 4.149381 11 12 13 14 15 11 C 0.000000 12 H 2.094511 0.000000 13 H 1.089059 3.077917 0.000000 14 H 1.087385 2.440329 1.849565 0.000000 15 C 4.487268 3.014612 5.063209 5.184590 0.000000 16 H 5.328529 3.899438 5.881211 5.976740 1.091638 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.031476 -1.025881 0.220202 2 1 0 -1.347645 -1.422578 0.966865 3 1 0 -2.910420 -1.629581 0.008806 4 6 0 -0.672273 1.092599 -0.200777 5 6 0 0.510001 0.588196 0.652548 6 1 0 -0.293202 1.407993 -1.183223 7 1 0 -1.077768 2.006442 0.261269 8 1 0 1.156639 1.440056 0.896836 9 1 0 0.122155 0.209611 1.609529 10 6 0 1.330399 -0.476517 -0.028991 11 6 0 2.636146 -0.380743 -0.283659 12 1 0 0.791829 -1.371887 -0.339381 13 1 0 3.213210 0.497002 0.003759 14 1 0 3.182854 -1.175174 -0.786050 15 6 0 -1.820001 0.131945 -0.408081 16 1 0 -2.554432 0.460528 -1.145860 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2739216 1.9413702 1.7091435 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 217.7337171903 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=19758763. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609082751 A.U. after 11 cycles Convg = 0.4069D-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 -0.000160791 -0.000317690 -0.000096229 2 1 -0.000270984 0.000217068 -0.000164746 3 1 0.000223257 0.000182355 -0.000014751 4 6 -0.000241335 -0.000749708 0.000538084 5 6 -0.000108239 -0.000123495 -0.000780338 6 1 0.000061995 0.000110292 -0.000076272 7 1 0.000056537 0.000139757 -0.000266836 8 1 -0.000047192 -0.000146356 0.000041559 9 1 -0.000060486 0.000047149 0.000123518 10 6 0.000078105 0.000225558 0.000310927 11 6 0.000170799 -0.000184490 -0.000044147 12 1 0.000452027 0.000210705 -0.000100902 13 1 -0.000168525 -0.000133901 -0.000077428 14 1 -0.000186546 0.000163082 0.000153596 15 6 0.000211631 0.000405573 0.000175451 16 1 -0.000010254 -0.000045900 0.000278515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000780338 RMS 0.000250413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000896557 RMS 0.000232592 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= -6.35D-05 DEPred=-6.21D-05 R= 1.02D+00 SS= 1.41D+00 RLast= 8.90D-02 DXNew= 5.9366D-01 2.6693D-01 Trust test= 1.02D+00 RLast= 8.90D-02 DXMaxT set to 3.53D-01 ITU= 1 1 0 Eigenvalues --- 0.00259 0.00543 0.00631 0.01660 0.01692 Eigenvalues --- 0.03139 0.03191 0.03195 0.03211 0.03521 Eigenvalues --- 0.04150 0.04679 0.05320 0.09466 0.09989 Eigenvalues --- 0.12893 0.13461 0.14308 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16067 0.20342 0.21991 Eigenvalues --- 0.22004 0.22586 0.28446 0.30777 0.31771 Eigenvalues --- 0.34800 0.35138 0.35335 0.35511 0.36416 Eigenvalues --- 0.36657 0.36763 0.36800 0.36897 0.38073 Eigenvalues --- 0.62792 0.66065 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.16674924D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06745 -0.06745 Iteration 1 RMS(Cart)= 0.03235940 RMS(Int)= 0.00027769 Iteration 2 RMS(Cart)= 0.00039651 RMS(Int)= 0.00000461 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000461 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05494 -0.00036 0.00000 -0.00051 -0.00051 2.05443 R2 2.05423 -0.00028 -0.00004 -0.00068 -0.00072 2.05351 R3 2.52123 -0.00015 -0.00012 -0.00064 -0.00075 2.52047 R4 2.91555 -0.00014 -0.00042 -0.00421 -0.00463 2.91092 R5 2.07730 0.00012 0.00015 0.00214 0.00229 2.07958 R6 2.08129 -0.00002 0.00013 0.00157 0.00170 2.08299 R7 2.85537 -0.00030 -0.00049 -0.00537 -0.00586 2.84951 R8 2.07309 -0.00013 0.00010 0.00086 0.00096 2.07405 R9 2.07832 0.00011 0.00017 0.00229 0.00246 2.08079 R10 2.84789 -0.00012 -0.00039 -0.00386 -0.00425 2.84364 R11 2.52050 -0.00019 -0.00015 -0.00102 -0.00117 2.51933 R12 2.05979 -0.00037 0.00005 -0.00008 -0.00003 2.05976 R13 2.05802 -0.00022 -0.00001 -0.00019 -0.00020 2.05782 R14 2.05486 -0.00028 -0.00005 -0.00075 -0.00080 2.05406 R15 2.06290 -0.00020 0.00002 0.00008 0.00009 2.06299 A1 2.02572 0.00006 0.00018 0.00200 0.00218 2.02790 A2 2.14153 0.00000 -0.00016 -0.00145 -0.00161 2.13992 A3 2.11593 -0.00006 -0.00002 -0.00055 -0.00057 2.11536 A4 1.90061 -0.00025 0.00024 0.00163 0.00185 1.90246 A5 1.89797 -0.00010 -0.00010 -0.00153 -0.00163 1.89634 A6 2.03767 0.00073 0.00005 0.00500 0.00504 2.04271 A7 1.83779 -0.00003 -0.00038 -0.00651 -0.00688 1.83091 A8 1.89836 -0.00010 0.00002 0.00121 0.00121 1.89957 A9 1.88118 -0.00032 0.00012 -0.00108 -0.00096 1.88022 A10 1.89756 -0.00017 0.00003 -0.00134 -0.00132 1.89625 A11 1.90029 -0.00032 -0.00018 -0.00215 -0.00234 1.89795 A12 1.98014 0.00090 0.00032 0.00816 0.00848 1.98861 A13 1.85605 0.00008 -0.00024 -0.00393 -0.00418 1.85187 A14 1.90543 -0.00045 0.00020 -0.00214 -0.00194 1.90350 A15 1.92015 -0.00007 -0.00016 0.00059 0.00043 1.92058 A16 2.17554 0.00001 0.00000 0.00014 0.00014 2.17567 A17 2.02656 0.00034 0.00032 0.00512 0.00544 2.03200 A18 2.08097 -0.00035 -0.00032 -0.00524 -0.00556 2.07541 A19 2.12494 -0.00003 -0.00013 -0.00141 -0.00154 2.12340 A20 2.12699 -0.00005 -0.00005 -0.00071 -0.00076 2.12623 A21 2.03125 0.00008 0.00018 0.00211 0.00229 2.03355 A22 2.22374 0.00046 -0.00006 0.00173 0.00167 2.22541 A23 2.06331 -0.00033 -0.00018 -0.00349 -0.00368 2.05963 A24 1.99587 -0.00013 0.00025 0.00171 0.00195 1.99782 D1 -0.02716 0.00009 0.00006 0.00256 0.00263 -0.02453 D2 3.14065 0.00014 0.00000 0.00523 0.00523 -3.13731 D3 3.11357 0.00000 0.00001 -0.00078 -0.00077 3.11280 D4 -0.00181 0.00005 -0.00006 0.00189 0.00183 0.00002 D5 1.19244 0.00000 -0.00078 0.04152 0.04073 1.23317 D6 -3.07556 -0.00018 -0.00116 0.03499 0.03383 -3.04173 D7 -0.93113 0.00010 -0.00127 0.03978 0.03850 -0.89263 D8 -0.80154 0.00021 -0.00041 0.04916 0.04874 -0.75279 D9 1.21366 0.00003 -0.00078 0.04262 0.04184 1.25549 D10 -2.92510 0.00031 -0.00090 0.04741 0.04651 -2.87859 D11 -2.93357 0.00020 -0.00053 0.04824 0.04772 -2.88585 D12 -0.91838 0.00002 -0.00090 0.04170 0.04081 -0.87756 D13 1.22605 0.00030 -0.00102 0.04650 0.04548 1.27154 D14 0.19275 0.00000 -0.00225 -0.02442 -0.02668 0.16607 D15 -2.97420 -0.00005 -0.00219 -0.02707 -0.02927 -3.00347 D16 2.35108 0.00012 -0.00188 -0.01750 -0.01938 2.33170 D17 -0.81587 0.00007 -0.00182 -0.02015 -0.02197 -0.83784 D18 -1.94802 -0.00012 -0.00225 -0.02505 -0.02730 -1.97532 D19 1.16822 -0.00017 -0.00219 -0.02770 -0.02990 1.13832 D20 2.12135 -0.00001 0.00037 0.00522 0.00559 2.12694 D21 -1.00334 0.00000 0.00016 0.00402 0.00417 -0.99917 D22 0.00219 -0.00007 -0.00003 0.00299 0.00296 0.00515 D23 -3.12250 -0.00006 -0.00023 0.00178 0.00155 -3.12095 D24 -2.02839 0.00014 0.00024 0.00863 0.00887 -2.01952 D25 1.13011 0.00015 0.00004 0.00742 0.00746 1.13757 D26 0.01213 -0.00004 -0.00022 -0.00318 -0.00339 0.00874 D27 -3.13308 -0.00002 -0.00038 -0.00384 -0.00422 -3.13730 D28 3.13632 -0.00005 0.00000 -0.00184 -0.00184 3.13448 D29 -0.00888 -0.00003 -0.00016 -0.00250 -0.00267 -0.01155 Item Value Threshold Converged? Maximum Force 0.000897 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.074844 0.001800 NO RMS Displacement 0.032327 0.001200 NO Predicted change in Energy=-4.024708D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.061252 -1.008317 0.223516 2 1 0 -1.374524 -1.419194 0.959377 3 1 0 -2.957513 -1.590312 0.026412 4 6 0 -0.664353 1.078321 -0.219645 5 6 0 0.507692 0.568735 0.640262 6 1 0 -0.281959 1.371433 -1.209033 7 1 0 -1.047443 2.011750 0.224152 8 1 0 1.145915 1.421659 0.904440 9 1 0 0.107412 0.181068 1.589958 10 6 0 1.346997 -0.483098 -0.033239 11 6 0 2.656948 -0.378595 -0.257862 12 1 0 0.825236 -1.380422 -0.365843 13 1 0 3.221218 0.500622 0.049371 14 1 0 3.218276 -1.166846 -0.752898 15 6 0 -1.833859 0.145019 -0.406619 16 1 0 -2.576322 0.489595 -1.128974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087155 0.000000 3 H 1.086670 1.845416 0.000000 4 C 2.549858 2.851669 3.527141 0.000000 5 C 3.043065 2.756163 4.128673 1.540392 0.000000 6 H 3.298681 3.699095 4.178139 1.100468 2.165124 7 H 3.185690 3.524048 4.081950 1.102272 2.161917 8 H 4.080976 3.798168 5.165368 2.158360 1.097542 9 H 2.825757 2.270375 3.869913 2.162254 1.101105 10 C 3.458026 3.044378 4.445029 2.553097 1.504788 11 C 4.784317 4.337889 5.750760 3.626997 2.514629 12 H 2.969448 2.568396 3.808820 2.878483 2.216369 13 H 5.496519 5.063068 6.522979 3.937483 2.777952 14 H 5.371400 4.908093 6.239152 4.516630 3.507193 15 C 1.333777 2.126898 2.112223 1.507898 2.599684 16 H 2.082851 3.073924 2.409614 2.197521 3.556346 6 7 8 9 10 6 H 0.000000 7 H 1.746422 0.000000 8 H 2.551101 2.371037 0.000000 9 H 3.066419 2.559397 1.757125 0.000000 10 C 2.734095 3.467543 2.132552 2.147663 0.000000 11 C 3.550282 4.434929 2.622038 3.198092 1.333172 12 H 3.083757 3.919420 3.093236 2.603590 1.089977 13 H 3.822845 4.531614 2.426177 3.488741 2.118310 14 H 4.347708 5.408739 3.706995 4.121082 2.118279 15 C 2.134562 2.121558 3.496819 2.784986 3.263708 16 H 2.459298 2.546640 4.342645 3.832780 4.187982 11 12 13 14 15 11 C 0.000000 12 H 2.090570 0.000000 13 H 1.088952 3.074322 0.000000 14 H 1.086963 2.433529 1.850431 0.000000 15 C 4.523677 3.065848 5.088044 5.231154 0.000000 16 H 5.375844 3.955999 5.916087 6.038426 1.091687 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.057039 -1.018607 0.209721 2 1 0 -1.366633 -1.442148 0.934882 3 1 0 -2.951982 -1.599468 0.003498 4 6 0 -0.668472 1.081381 -0.194891 5 6 0 0.507965 0.558251 0.650768 6 1 0 -0.290176 1.395990 -1.179240 7 1 0 -1.053252 2.004223 0.269124 8 1 0 1.144186 1.407737 0.930400 9 1 0 0.111971 0.149860 1.593550 10 6 0 1.348623 -0.476722 -0.046737 11 6 0 2.657505 -0.363213 -0.273214 12 1 0 0.828794 -1.368802 -0.396050 13 1 0 3.219824 0.511428 0.050231 14 1 0 3.219879 -1.139256 -0.786032 15 6 0 -1.835461 0.148158 -0.397343 16 1 0 -2.581338 0.504948 -1.110189 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4427342 1.9111153 1.6904703 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 217.5296972634 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=19758763. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609085032 A.U. after 11 cycles Convg = 0.7954D-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 0.000218911 -0.000382493 0.000258999 2 1 -0.000135682 -0.000138128 -0.000135127 3 1 0.000122417 -0.000050651 0.000015641 4 6 -0.000054174 0.001767046 -0.000683396 5 6 0.000035414 0.000558570 0.001679044 6 1 -0.000032943 -0.000298982 0.000346183 7 1 0.000039300 -0.000445954 -0.000174597 8 1 -0.000042692 -0.000379404 -0.000194342 9 1 0.000300713 0.000176116 -0.000490207 10 6 -0.000250587 -0.000903634 -0.000496938 11 6 0.000657117 0.000227917 0.000068444 12 1 -0.000351570 0.000158720 0.000182395 13 1 0.000083178 -0.000192064 -0.000074631 14 1 0.000049166 0.000119227 -0.000031360 15 6 -0.000941165 -0.000374321 -0.000281560 16 1 0.000302599 0.000158037 0.000011451 ------------------------------------------------------------------- Cartesian Forces: Max 0.001767046 RMS 0.000481574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000846735 RMS 0.000297866 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= -2.28D-06 DEPred=-4.02D-05 R= 5.67D-02 Trust test= 5.67D-02 RLast= 1.46D-01 DXMaxT set to 1.76D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00302 0.00494 0.00633 0.01682 0.01688 Eigenvalues --- 0.03172 0.03194 0.03208 0.03212 0.03609 Eigenvalues --- 0.04078 0.05010 0.05315 0.09550 0.10045 Eigenvalues --- 0.13004 0.13467 0.15755 0.15999 0.16000 Eigenvalues --- 0.16000 0.16014 0.16112 0.21324 0.21997 Eigenvalues --- 0.22154 0.23545 0.28556 0.30897 0.32157 Eigenvalues --- 0.34950 0.35139 0.35368 0.35573 0.36412 Eigenvalues --- 0.36658 0.36746 0.36801 0.36901 0.37425 Eigenvalues --- 0.62798 0.67652 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.36646954D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49687 0.57920 -0.07608 Iteration 1 RMS(Cart)= 0.01780171 RMS(Int)= 0.00007042 Iteration 2 RMS(Cart)= 0.00011970 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05443 -0.00012 0.00026 -0.00063 -0.00037 2.05406 R2 2.05351 -0.00008 0.00032 -0.00048 -0.00016 2.05335 R3 2.52047 0.00054 0.00025 0.00034 0.00059 2.52107 R4 2.91092 0.00078 0.00186 0.00080 0.00266 2.91358 R5 2.07958 -0.00040 -0.00098 -0.00016 -0.00114 2.07845 R6 2.08299 -0.00046 -0.00070 -0.00049 -0.00119 2.08180 R7 2.84951 0.00085 0.00240 0.00046 0.00285 2.85237 R8 2.07405 -0.00037 -0.00038 -0.00057 -0.00095 2.07311 R9 2.08079 -0.00060 -0.00105 -0.00042 -0.00147 2.07932 R10 2.84364 0.00067 0.00170 0.00058 0.00228 2.84592 R11 2.51933 0.00080 0.00042 0.00048 0.00090 2.52023 R12 2.05976 -0.00002 0.00008 -0.00050 -0.00042 2.05933 R13 2.05782 -0.00013 0.00009 -0.00042 -0.00033 2.05749 R14 2.05406 -0.00005 0.00035 -0.00045 -0.00010 2.05396 R15 2.06299 -0.00017 -0.00003 -0.00043 -0.00046 2.06253 A1 2.02790 -0.00018 -0.00089 -0.00021 -0.00110 2.02679 A2 2.13992 0.00017 0.00063 0.00040 0.00104 2.14096 A3 2.11536 0.00001 0.00026 -0.00019 0.00007 2.11543 A4 1.90246 0.00010 -0.00066 -0.00079 -0.00145 1.90101 A5 1.89634 0.00018 0.00071 0.00076 0.00147 1.89781 A6 2.04271 -0.00050 -0.00248 0.00122 -0.00126 2.04145 A7 1.83091 0.00002 0.00304 -0.00097 0.00207 1.83299 A8 1.89957 0.00001 -0.00059 -0.00058 -0.00117 1.89840 A9 1.88022 0.00023 0.00062 0.00013 0.00074 1.88096 A10 1.89625 0.00030 0.00069 0.00040 0.00109 1.89734 A11 1.89795 0.00027 0.00098 -0.00006 0.00092 1.89887 A12 1.98861 -0.00071 -0.00390 0.00134 -0.00256 1.98605 A13 1.85187 -0.00007 0.00183 -0.00054 0.00129 1.85316 A14 1.90350 0.00021 0.00120 -0.00142 -0.00022 1.90328 A15 1.92058 0.00004 -0.00040 0.00016 -0.00024 1.92034 A16 2.17567 0.00015 -0.00007 0.00037 0.00030 2.17597 A17 2.03200 -0.00051 -0.00238 0.00002 -0.00236 2.02965 A18 2.07541 0.00036 0.00244 -0.00040 0.00204 2.07745 A19 2.12340 0.00016 0.00062 0.00030 0.00093 2.12433 A20 2.12623 0.00003 0.00033 -0.00011 0.00021 2.12644 A21 2.03355 -0.00019 -0.00095 -0.00019 -0.00113 2.03241 A22 2.22541 -0.00003 -0.00091 0.00122 0.00031 2.22572 A23 2.05963 0.00031 0.00164 -0.00020 0.00145 2.06108 A24 1.99782 -0.00028 -0.00070 -0.00096 -0.00167 1.99616 D1 -0.02453 -0.00001 -0.00125 0.00223 0.00098 -0.02355 D2 -3.13731 -0.00016 -0.00263 -0.00052 -0.00315 -3.14046 D3 3.11280 0.00014 0.00040 0.00276 0.00315 3.11595 D4 0.00002 -0.00001 -0.00099 0.00002 -0.00097 -0.00095 D5 1.23317 -0.00005 -0.02138 0.00088 -0.02050 1.21267 D6 -3.04173 0.00017 -0.01832 0.00042 -0.01791 -3.05963 D7 -0.89263 -0.00007 -0.02081 0.00150 -0.01930 -0.91193 D8 -0.75279 -0.00023 -0.02499 0.00202 -0.02297 -0.77576 D9 1.25549 -0.00001 -0.02193 0.00156 -0.02037 1.23513 D10 -2.87859 -0.00024 -0.02442 0.00265 -0.02177 -2.90036 D11 -2.88585 -0.00033 -0.02460 0.00035 -0.02425 -2.91010 D12 -0.87756 -0.00011 -0.02155 -0.00011 -0.02166 -0.89922 D13 1.27154 -0.00034 -0.02403 0.00098 -0.02305 1.24848 D14 0.16607 -0.00008 0.01088 -0.01297 -0.00209 0.16398 D15 -3.00347 0.00008 0.01225 -0.01030 0.00195 -3.00152 D16 2.33170 -0.00031 0.00763 -0.01360 -0.00598 2.32572 D17 -0.83784 -0.00015 0.00900 -0.01094 -0.00194 -0.83978 D18 -1.97532 -0.00016 0.01120 -0.01495 -0.00376 -1.97907 D19 1.13832 0.00000 0.01257 -0.01228 0.00028 1.13861 D20 2.12694 0.00007 -0.00240 0.00272 0.00033 2.12726 D21 -0.99917 0.00007 -0.00192 0.00297 0.00106 -0.99811 D22 0.00515 0.00001 -0.00152 0.00234 0.00081 0.00596 D23 -3.12095 0.00000 -0.00104 0.00258 0.00154 -3.11941 D24 -2.01952 -0.00005 -0.00419 0.00372 -0.00048 -2.02000 D25 1.13757 -0.00005 -0.00371 0.00396 0.00025 1.13782 D26 0.00874 0.00002 0.00146 -0.00054 0.00092 0.00966 D27 -3.13730 0.00007 0.00169 0.00049 0.00218 -3.13512 D28 3.13448 0.00002 0.00093 -0.00079 0.00014 3.13462 D29 -0.01155 0.00006 0.00116 0.00024 0.00140 -0.01015 Item Value Threshold Converged? Maximum Force 0.000847 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.044568 0.001800 NO RMS Displacement 0.017825 0.001200 NO Predicted change in Energy=-2.482483D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.046272 -1.016449 0.213009 2 1 0 -1.357280 -1.427222 0.946520 3 1 0 -2.935716 -1.606336 0.009076 4 6 0 -0.667018 1.087503 -0.213851 5 6 0 0.508498 0.581117 0.645732 6 1 0 -0.284444 1.385888 -1.200922 7 1 0 -1.058324 2.015252 0.233107 8 1 0 1.153529 1.432381 0.896295 9 1 0 0.112849 0.204652 1.600958 10 6 0 1.337110 -0.482927 -0.024514 11 6 0 2.646450 -0.388889 -0.259888 12 1 0 0.805281 -1.378634 -0.344555 13 1 0 3.219461 0.488620 0.035189 14 1 0 3.198848 -1.184321 -0.753365 15 6 0 -1.829047 0.143997 -0.408259 16 1 0 -2.571454 0.486784 -1.131157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086960 0.000000 3 H 1.086585 1.844544 0.000000 4 C 2.551699 2.854254 3.528946 0.000000 5 C 3.044063 2.757722 4.129515 1.541800 0.000000 6 H 3.297645 3.698118 4.176931 1.099866 2.164843 7 H 3.188676 3.528309 4.085425 1.101639 2.163777 8 H 4.086855 3.805788 5.171353 2.160037 1.097040 9 H 2.842410 2.291852 3.886839 2.163597 1.100327 10 C 3.433415 3.015682 4.418170 2.553161 1.505994 11 C 4.758057 4.308528 5.719711 3.627798 2.516327 12 H 2.928039 2.519108 3.764567 2.875166 2.215711 13 H 5.479489 5.044555 6.501979 3.940228 2.780403 14 H 5.336042 4.868975 6.196151 4.516323 3.508878 15 C 1.334090 2.127609 2.112476 1.509407 2.601171 16 H 2.083821 3.074798 2.411218 2.197542 3.557012 6 7 8 9 10 6 H 0.000000 7 H 1.746834 0.000000 8 H 2.543275 2.381565 0.000000 9 H 3.066544 2.553612 1.756953 0.000000 10 C 2.739680 3.470644 2.133072 2.147962 0.000000 11 C 3.553240 4.443904 2.623471 3.199090 1.333647 12 H 3.092483 3.914738 3.092377 2.602169 1.089752 13 H 3.822356 4.546341 2.429045 3.490460 2.119130 14 H 4.351966 5.416078 3.708347 4.122557 2.118784 15 C 2.134574 2.122960 3.501080 2.794923 3.250361 16 H 2.458387 2.546958 4.345137 3.840512 4.176347 11 12 13 14 15 11 C 0.000000 12 H 2.092048 0.000000 13 H 1.088777 3.075566 0.000000 14 H 1.086910 2.435990 1.849587 0.000000 15 C 4.509551 3.043378 5.079650 5.211838 0.000000 16 H 5.362129 3.937114 5.907204 6.019278 1.091445 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039938 -1.027442 0.213154 2 1 0 -1.345118 -1.442587 0.938662 3 1 0 -2.927706 -1.619356 0.007797 4 6 0 -0.672804 1.087321 -0.199023 5 6 0 0.509648 0.577549 0.648966 6 1 0 -0.296922 1.397777 -1.184941 7 1 0 -1.066024 2.008507 0.259676 8 1 0 1.152043 1.429185 0.904978 9 1 0 0.120884 0.189288 1.602295 10 6 0 1.339601 -0.475536 -0.036753 11 6 0 2.647208 -0.372881 -0.278085 12 1 0 0.810240 -1.370355 -0.363305 13 1 0 3.217700 0.504196 0.023096 14 1 0 3.200650 -1.160514 -0.782773 15 6 0 -1.831453 0.140427 -0.397102 16 1 0 -2.579313 0.487228 -1.112425 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3486256 1.9271866 1.6980404 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 217.6076984223 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=19758763. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609108708 A.U. after 10 cycles Convg = 0.5131D-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 0.000110780 -0.000033764 -0.000015993 2 1 -0.000056356 0.000003364 0.000018965 3 1 -0.000000995 -0.000016767 -0.000011272 4 6 0.000004318 0.000429781 -0.000157745 5 6 -0.000086527 0.000162708 0.000480364 6 1 0.000018878 -0.000122146 0.000034551 7 1 0.000024824 -0.000140547 -0.000039991 8 1 -0.000023579 -0.000051115 -0.000082170 9 1 0.000020810 -0.000016894 -0.000121157 10 6 0.000021021 -0.000268466 -0.000212046 11 6 0.000062127 0.000090900 0.000055157 12 1 -0.000024377 0.000062623 0.000014890 13 1 0.000031302 -0.000038661 -0.000013732 14 1 0.000019773 -0.000000767 0.000001767 15 6 -0.000174188 -0.000176565 0.000015372 16 1 0.000052189 0.000116317 0.000033038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480364 RMS 0.000127086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000237877 RMS 0.000058315 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= -2.37D-05 DEPred=-2.48D-05 R= 9.54D-01 SS= 1.41D+00 RLast= 6.55D-02 DXNew= 2.9683D-01 1.9635D-01 Trust test= 9.54D-01 RLast= 6.55D-02 DXMaxT set to 1.96D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00293 0.00567 0.00677 0.01686 0.01723 Eigenvalues --- 0.03171 0.03193 0.03202 0.03234 0.03606 Eigenvalues --- 0.04269 0.04963 0.05316 0.09552 0.10038 Eigenvalues --- 0.12990 0.13496 0.15507 0.15984 0.16000 Eigenvalues --- 0.16000 0.16009 0.16051 0.21316 0.21962 Eigenvalues --- 0.22146 0.23135 0.28556 0.30974 0.31968 Eigenvalues --- 0.34801 0.35164 0.35332 0.35478 0.36410 Eigenvalues --- 0.36656 0.36781 0.36801 0.36916 0.37184 Eigenvalues --- 0.62789 0.67401 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.79074094D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12526 -0.07956 -0.09184 0.04613 Iteration 1 RMS(Cart)= 0.00258706 RMS(Int)= 0.00000323 Iteration 2 RMS(Cart)= 0.00000474 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05406 -0.00002 -0.00007 -0.00001 -0.00008 2.05398 R2 2.05335 0.00001 -0.00003 0.00002 -0.00001 2.05334 R3 2.52107 0.00004 0.00012 -0.00009 0.00003 2.52110 R4 2.91358 0.00009 0.00041 -0.00014 0.00027 2.91385 R5 2.07845 -0.00006 -0.00014 -0.00004 -0.00018 2.07827 R6 2.08180 -0.00014 -0.00016 -0.00031 -0.00047 2.08133 R7 2.85237 0.00012 0.00042 -0.00010 0.00032 2.85269 R8 2.07311 -0.00007 -0.00014 -0.00009 -0.00023 2.07287 R9 2.07932 -0.00011 -0.00019 -0.00017 -0.00035 2.07896 R10 2.84592 0.00024 0.00036 0.00042 0.00078 2.84669 R11 2.52023 0.00011 0.00016 -0.00001 0.00015 2.52038 R12 2.05933 -0.00005 -0.00009 -0.00005 -0.00014 2.05920 R13 2.05749 -0.00002 -0.00005 -0.00004 -0.00008 2.05741 R14 2.05396 0.00001 -0.00002 0.00001 -0.00001 2.05395 R15 2.06253 -0.00002 -0.00006 -0.00003 -0.00010 2.06243 A1 2.02679 -0.00003 -0.00016 -0.00002 -0.00018 2.02661 A2 2.14096 0.00003 0.00016 0.00005 0.00022 2.14117 A3 2.11543 0.00000 0.00000 -0.00003 -0.00004 2.11539 A4 1.90101 0.00000 -0.00026 0.00009 -0.00017 1.90084 A5 1.89781 0.00004 0.00018 0.00020 0.00038 1.89819 A6 2.04145 -0.00009 0.00004 -0.00083 -0.00079 2.04066 A7 1.83299 0.00003 0.00020 0.00072 0.00093 1.83391 A8 1.89840 0.00002 -0.00010 -0.00016 -0.00026 1.89814 A9 1.88096 0.00001 -0.00003 0.00015 0.00011 1.88107 A10 1.89734 0.00003 0.00006 0.00003 0.00009 1.89743 A11 1.89887 0.00003 0.00013 0.00003 0.00016 1.89903 A12 1.98605 -0.00012 -0.00015 -0.00067 -0.00082 1.98523 A13 1.85316 0.00002 0.00014 0.00072 0.00085 1.85401 A14 1.90328 0.00001 -0.00025 0.00009 -0.00017 1.90311 A15 1.92034 0.00003 0.00010 -0.00009 0.00001 1.92035 A16 2.17597 -0.00004 0.00004 -0.00023 -0.00018 2.17579 A17 2.02965 -0.00003 -0.00027 0.00004 -0.00023 2.02942 A18 2.07745 0.00007 0.00022 0.00020 0.00042 2.07787 A19 2.12433 0.00005 0.00014 0.00022 0.00036 2.12469 A20 2.12644 -0.00001 0.00003 -0.00011 -0.00008 2.12636 A21 2.03241 -0.00004 -0.00016 -0.00012 -0.00028 2.03213 A22 2.22572 0.00001 0.00016 -0.00012 0.00004 2.22576 A23 2.06108 0.00011 0.00014 0.00064 0.00078 2.06185 A24 1.99616 -0.00012 -0.00029 -0.00052 -0.00081 1.99535 D1 -0.02355 0.00004 0.00020 0.00129 0.00149 -0.02207 D2 -3.14046 0.00004 -0.00015 0.00132 0.00117 -3.13929 D3 3.11595 0.00001 0.00036 0.00022 0.00058 3.11653 D4 -0.00095 0.00001 0.00000 0.00026 0.00026 -0.00069 D5 1.21267 0.00001 -0.00017 0.00325 0.00308 1.21575 D6 -3.05963 0.00007 0.00009 0.00413 0.00422 -3.05541 D7 -0.91193 0.00005 0.00021 0.00356 0.00378 -0.90815 D8 -0.77576 -0.00005 -0.00037 0.00225 0.00188 -0.77388 D9 1.23513 0.00001 -0.00010 0.00312 0.00302 1.23815 D10 -2.90036 -0.00001 0.00002 0.00256 0.00258 -2.89778 D11 -2.91010 -0.00003 -0.00050 0.00249 0.00199 -2.90812 D12 -0.89922 0.00003 -0.00023 0.00337 0.00313 -0.89609 D13 1.24848 0.00002 -0.00011 0.00280 0.00269 1.25117 D14 0.16398 0.00000 0.00006 -0.00495 -0.00489 0.15909 D15 -3.00152 0.00000 0.00041 -0.00497 -0.00456 -3.00609 D16 2.32572 -0.00005 -0.00035 -0.00559 -0.00593 2.31979 D17 -0.83978 -0.00005 0.00000 -0.00561 -0.00561 -0.84539 D18 -1.97907 0.00000 -0.00018 -0.00475 -0.00492 -1.98400 D19 1.13861 0.00000 0.00017 -0.00477 -0.00460 1.13401 D20 2.12726 0.00001 0.00005 0.00236 0.00240 2.12967 D21 -0.99811 0.00001 0.00021 0.00195 0.00217 -0.99594 D22 0.00596 0.00004 0.00026 0.00270 0.00296 0.00892 D23 -3.11941 0.00004 0.00042 0.00230 0.00272 -3.11669 D24 -2.02000 -0.00001 0.00018 0.00184 0.00202 -2.01797 D25 1.13782 -0.00001 0.00035 0.00144 0.00179 1.13960 D26 0.00966 0.00000 0.00011 -0.00020 -0.00009 0.00957 D27 -3.13512 0.00000 0.00034 -0.00054 -0.00020 -3.13531 D28 3.13462 0.00000 -0.00007 0.00021 0.00014 3.13476 D29 -0.01015 0.00000 0.00017 -0.00013 0.00004 -0.01011 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.008098 0.001800 NO RMS Displacement 0.002586 0.001200 NO Predicted change in Energy=-1.081096D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.045081 -1.016981 0.213123 2 1 0 -1.354380 -1.428544 0.944516 3 1 0 -2.934983 -1.606740 0.010840 4 6 0 -0.667185 1.087862 -0.214906 5 6 0 0.507931 0.581427 0.645452 6 1 0 -0.284412 1.382955 -1.202785 7 1 0 -1.057537 2.016613 0.230185 8 1 0 1.152943 1.432489 0.896207 9 1 0 0.111851 0.204139 1.599960 10 6 0 1.336796 -0.482414 -0.025727 11 6 0 2.646758 -0.389144 -0.258386 12 1 0 0.804401 -1.376764 -0.348363 13 1 0 3.220343 0.486994 0.039474 14 1 0 3.199287 -1.184158 -0.752376 15 6 0 -1.830001 0.144555 -0.406891 16 1 0 -2.574263 0.489129 -1.126948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086917 0.000000 3 H 1.086582 1.844400 0.000000 4 C 2.551895 2.854609 3.529129 0.000000 5 C 3.042973 2.756378 4.128494 1.541943 0.000000 6 H 3.296126 3.695979 4.175727 1.099773 2.164771 7 H 3.190334 3.530934 4.086760 1.101390 2.164000 8 H 4.085813 3.804538 5.170293 2.160140 1.096916 9 H 2.840213 2.290217 3.884300 2.163701 1.100141 10 C 3.432186 3.013131 4.417414 2.552938 1.506405 11 C 4.757085 4.305395 5.719341 3.628450 2.516647 12 H 2.926476 2.516854 3.763630 2.873631 2.215870 13 H 5.478758 5.041475 6.501737 3.941906 2.780883 14 H 5.335123 4.865701 6.195994 4.516697 3.509219 15 C 1.334107 2.127711 2.112468 1.509578 2.600809 16 H 2.084272 3.075149 2.411917 2.197100 3.556661 6 7 8 9 10 6 H 0.000000 7 H 1.747182 0.000000 8 H 2.544447 2.381388 0.000000 9 H 3.066270 2.555155 1.757266 0.000000 10 C 2.737404 3.470368 2.133217 2.148186 0.000000 11 C 3.553024 4.443891 2.623530 3.198622 1.333728 12 H 3.087329 3.913635 3.092303 2.602853 1.089679 13 H 3.824822 4.547127 2.429422 3.489677 2.119376 14 H 4.350758 5.415802 3.708394 4.122270 2.118806 15 C 2.134462 2.123009 3.500684 2.793168 3.250688 16 H 2.459287 2.544696 4.344554 3.838288 4.177674 11 12 13 14 15 11 C 0.000000 12 H 2.092312 0.000000 13 H 1.088732 3.075839 0.000000 14 H 1.086905 2.436350 1.849383 0.000000 15 C 4.510904 3.042681 5.081582 5.213307 0.000000 16 H 5.365148 3.937400 5.910837 6.022796 1.091393 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.038456 -1.028599 0.212900 2 1 0 -1.341790 -1.444684 0.936030 3 1 0 -2.926564 -1.620500 0.008997 4 6 0 -0.673169 1.087535 -0.199577 5 6 0 0.509062 0.577569 0.648866 6 1 0 -0.297218 1.395236 -1.186228 7 1 0 -1.065609 2.009458 0.257708 8 1 0 1.151280 1.429021 0.905403 9 1 0 0.120023 0.187977 1.601324 10 6 0 1.339430 -0.474814 -0.038328 11 6 0 2.647637 -0.372568 -0.277010 12 1 0 0.809646 -1.368215 -0.367821 13 1 0 3.218564 0.503093 0.027288 14 1 0 3.201333 -1.159432 -0.782608 15 6 0 -1.832407 0.140656 -0.395565 16 1 0 -2.582245 0.489369 -1.107803 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3497488 1.9274602 1.6979375 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 217.6100070140 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=19758763. SCF Done: E(RB3LYP) = -234.609110192 A.U. after 8 cycles Convg = 0.4416D-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 0.000008971 0.000026861 -0.000029732 2 1 -0.000013994 -0.000003096 -0.000002616 3 1 -0.000012816 -0.000012301 -0.000014910 4 6 0.000025519 0.000077961 -0.000019371 5 6 -0.000006974 0.000044145 0.000117265 6 1 0.000011743 -0.000023348 -0.000002718 7 1 -0.000007301 -0.000017568 -0.000019719 8 1 0.000013049 -0.000016419 -0.000011133 9 1 0.000004955 0.000000050 -0.000020203 10 6 0.000062707 -0.000052912 -0.000049387 11 6 -0.000034758 0.000012465 0.000036955 12 1 -0.000011326 0.000016890 -0.000007905 13 1 0.000010447 -0.000000994 0.000005360 14 1 0.000015392 -0.000013281 -0.000010139 15 6 -0.000059746 -0.000063874 0.000035518 16 1 -0.000005869 0.000025423 -0.000007266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117265 RMS 0.000032404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000086659 RMS 0.000021631 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= -1.48D-06 DEPred=-1.08D-06 R= 1.37D+00 SS= 1.41D+00 RLast= 1.68D-02 DXNew= 3.3023D-01 5.0459D-02 Trust test= 1.37D+00 RLast= 1.68D-02 DXMaxT set to 1.96D-01 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00212 0.00561 0.00681 0.01688 0.01730 Eigenvalues --- 0.03163 0.03179 0.03197 0.03250 0.03595 Eigenvalues --- 0.04237 0.04899 0.05300 0.09565 0.10057 Eigenvalues --- 0.13006 0.13370 0.15137 0.15995 0.16000 Eigenvalues --- 0.16003 0.16030 0.16069 0.20740 0.21906 Eigenvalues --- 0.22162 0.24329 0.28646 0.30427 0.31436 Eigenvalues --- 0.34999 0.35176 0.35313 0.35509 0.36443 Eigenvalues --- 0.36662 0.36770 0.36802 0.36912 0.38146 Eigenvalues --- 0.62797 0.67699 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.33068112D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.32318 -0.21098 -0.03833 -0.09340 0.01952 Iteration 1 RMS(Cart)= 0.00203973 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05398 0.00000 -0.00011 0.00008 -0.00003 2.05395 R2 2.05334 0.00002 -0.00006 0.00011 0.00005 2.05339 R3 2.52110 -0.00001 0.00005 -0.00010 -0.00005 2.52105 R4 2.91385 0.00006 0.00016 0.00006 0.00022 2.91407 R5 2.07827 0.00000 -0.00006 0.00007 0.00001 2.07828 R6 2.08133 -0.00002 -0.00020 0.00006 -0.00014 2.08119 R7 2.85269 0.00009 0.00013 0.00015 0.00028 2.85297 R8 2.07287 -0.00001 -0.00014 0.00009 -0.00005 2.07283 R9 2.07896 -0.00002 -0.00015 0.00004 -0.00011 2.07885 R10 2.84669 0.00006 0.00031 -0.00002 0.00028 2.84697 R11 2.52038 -0.00001 0.00011 -0.00013 -0.00002 2.52036 R12 2.05920 -0.00001 -0.00011 0.00009 -0.00002 2.05917 R13 2.05741 0.00001 -0.00008 0.00008 0.00001 2.05741 R14 2.05395 0.00002 -0.00006 0.00012 0.00006 2.05401 R15 2.06243 0.00001 -0.00008 0.00012 0.00004 2.06247 A1 2.02661 -0.00001 -0.00007 0.00002 -0.00006 2.02656 A2 2.14117 0.00001 0.00011 -0.00004 0.00007 2.14125 A3 2.11539 0.00000 -0.00004 0.00002 -0.00002 2.11538 A4 1.90084 -0.00002 -0.00015 0.00002 -0.00013 1.90070 A5 1.89819 0.00000 0.00020 0.00005 0.00024 1.89843 A6 2.04066 0.00006 -0.00004 0.00016 0.00012 2.04079 A7 1.83391 0.00001 0.00013 0.00002 0.00015 1.83406 A8 1.89814 -0.00002 -0.00013 -0.00011 -0.00025 1.89789 A9 1.88107 -0.00004 0.00001 -0.00014 -0.00013 1.88095 A10 1.89743 0.00002 0.00005 0.00017 0.00021 1.89765 A11 1.89903 0.00000 0.00003 0.00003 0.00006 1.89909 A12 1.98523 -0.00002 -0.00002 -0.00028 -0.00030 1.98493 A13 1.85401 0.00000 0.00018 0.00007 0.00025 1.85427 A14 1.90311 -0.00002 -0.00028 0.00001 -0.00027 1.90284 A15 1.92035 0.00002 0.00005 0.00002 0.00008 1.92042 A16 2.17579 -0.00001 -0.00001 -0.00009 -0.00010 2.17569 A17 2.02942 -0.00001 -0.00003 -0.00002 -0.00005 2.02937 A18 2.07787 0.00002 0.00004 0.00010 0.00015 2.07802 A19 2.12469 0.00001 0.00015 -0.00006 0.00008 2.12477 A20 2.12636 0.00000 -0.00004 0.00004 0.00000 2.12636 A21 2.03213 -0.00001 -0.00010 0.00002 -0.00008 2.03205 A22 2.22576 0.00005 0.00019 0.00009 0.00028 2.22604 A23 2.06185 -0.00001 0.00019 -0.00012 0.00007 2.06192 A24 1.99535 -0.00004 -0.00038 0.00004 -0.00034 1.99501 D1 -0.02207 0.00001 0.00077 -0.00010 0.00066 -0.02140 D2 -3.13929 0.00000 0.00041 -0.00029 0.00012 -3.13917 D3 3.11653 0.00001 0.00048 0.00016 0.00064 3.11718 D4 -0.00069 0.00000 0.00013 -0.00003 0.00010 -0.00059 D5 1.21575 -0.00001 0.00193 0.00027 0.00221 1.21795 D6 -3.05541 0.00001 0.00219 0.00046 0.00265 -3.05276 D7 -0.90815 0.00002 0.00227 0.00032 0.00259 -0.90556 D8 -0.77388 -0.00001 0.00175 0.00022 0.00197 -0.77191 D9 1.23815 0.00001 0.00201 0.00041 0.00242 1.24057 D10 -2.89778 0.00001 0.00209 0.00027 0.00236 -2.89542 D11 -2.90812 0.00000 0.00160 0.00026 0.00186 -2.90626 D12 -0.89609 0.00001 0.00186 0.00045 0.00230 -0.89378 D13 1.25117 0.00002 0.00194 0.00031 0.00224 1.25341 D14 0.15909 0.00000 -0.00313 -0.00067 -0.00380 0.15529 D15 -3.00609 0.00000 -0.00278 -0.00049 -0.00327 -3.00936 D16 2.31979 0.00000 -0.00348 -0.00062 -0.00410 2.31569 D17 -0.84539 0.00000 -0.00312 -0.00044 -0.00356 -0.84895 D18 -1.98400 -0.00002 -0.00338 -0.00073 -0.00411 -1.98811 D19 1.13401 -0.00001 -0.00303 -0.00055 -0.00358 1.13043 D20 2.12967 0.00001 0.00112 0.00086 0.00198 2.13164 D21 -0.99594 0.00001 0.00108 0.00106 0.00214 -0.99380 D22 0.00892 0.00001 0.00127 0.00082 0.00210 0.01102 D23 -3.11669 0.00001 0.00123 0.00103 0.00226 -3.11442 D24 -2.01797 0.00000 0.00119 0.00072 0.00190 -2.01607 D25 1.13960 0.00001 0.00115 0.00092 0.00207 1.14167 D26 0.00957 0.00000 -0.00011 0.00012 0.00001 0.00957 D27 -3.13531 0.00001 -0.00002 0.00022 0.00020 -3.13512 D28 3.13476 0.00000 -0.00007 -0.00009 -0.00016 3.13460 D29 -0.01011 0.00000 0.00002 0.00001 0.00003 -0.01009 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.006446 0.001800 NO RMS Displacement 0.002040 0.001200 NO Predicted change in Energy=-2.663482D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.045353 -1.017321 0.213241 2 1 0 -1.353302 -1.430204 0.942590 3 1 0 -2.935929 -1.606475 0.012026 4 6 0 -0.667273 1.087581 -0.215619 5 6 0 0.507942 0.581521 0.645031 6 1 0 -0.284675 1.380369 -1.204258 7 1 0 -1.056697 2.017404 0.227866 8 1 0 1.152893 1.432599 0.895784 9 1 0 0.111876 0.203941 1.599362 10 6 0 1.337214 -0.482010 -0.026471 11 6 0 2.647548 -0.389077 -0.257091 12 1 0 0.804685 -1.375514 -0.351184 13 1 0 3.221212 0.486329 0.042771 14 1 0 3.200381 -1.183641 -0.751534 15 6 0 -1.831181 0.144978 -0.405601 16 1 0 -2.576875 0.490939 -1.123537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086902 0.000000 3 H 1.086608 1.844378 0.000000 4 C 2.552183 2.855053 3.529385 0.000000 5 C 3.043363 2.756775 4.128956 1.542060 0.000000 6 H 3.295180 3.694624 4.174893 1.099778 2.164780 7 H 3.191741 3.533384 4.087860 1.101318 2.164228 8 H 4.086166 3.805108 5.170635 2.160384 1.096892 9 H 2.840149 2.290966 3.884116 2.163804 1.100083 10 C 3.433043 3.012811 4.418785 2.552912 1.506554 11 C 4.758069 4.304647 5.720988 3.629088 2.516704 12 H 2.927387 2.516695 3.765297 2.872608 2.215962 13 H 5.479666 5.040730 6.503166 3.943170 2.780938 14 H 5.336307 4.864862 6.198073 4.517123 3.509333 15 C 1.334082 2.127718 2.112456 1.509726 2.601133 16 H 2.084307 3.075191 2.411963 2.197015 3.556984 6 7 8 9 10 6 H 0.000000 7 H 1.747230 0.000000 8 H 2.545487 2.381259 0.000000 9 H 3.066190 2.556406 1.757367 0.000000 10 C 2.736085 3.470240 2.133133 2.148329 0.000000 11 C 3.553308 4.443846 2.623284 3.198081 1.333715 12 H 3.083721 3.913047 3.092196 2.603708 1.089668 13 H 3.826961 4.547412 2.429198 3.488652 2.119416 14 H 4.350255 5.415591 3.708177 4.122009 2.118819 15 C 2.134414 2.122989 3.500895 2.792637 3.252012 16 H 2.460037 2.543094 4.344599 3.837437 4.179746 11 12 13 14 15 11 C 0.000000 12 H 2.092380 0.000000 13 H 1.088735 3.075917 0.000000 14 H 1.086936 2.436484 1.849366 0.000000 15 C 4.512902 3.043460 5.083722 5.215507 0.000000 16 H 5.368403 3.938924 5.914229 6.026548 1.091412 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.038664 -1.029094 0.212637 2 1 0 -1.340601 -1.446756 0.933485 3 1 0 -2.927450 -1.620332 0.009629 4 6 0 -0.673252 1.087297 -0.199893 5 6 0 0.509140 0.577370 0.648559 6 1 0 -0.297537 1.393109 -1.187228 7 1 0 -1.064759 2.010121 0.256198 8 1 0 1.151302 1.428740 0.905402 9 1 0 0.120183 0.187092 1.600702 10 6 0 1.339880 -0.474406 -0.039442 11 6 0 2.648455 -0.372404 -0.276136 12 1 0 0.809936 -1.366809 -0.371333 13 1 0 3.219484 0.502386 0.030476 14 1 0 3.202426 -1.158597 -0.782543 15 6 0 -1.833576 0.141159 -0.394176 16 1 0 -2.584891 0.491511 -1.104076 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3537926 1.9265438 1.6970620 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 217.5943600051 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=19758763. SCF Done: E(RB3LYP) = -234.609110482 A.U. after 7 cycles Convg = 0.6889D-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 -0.000008650 0.000009399 -0.000013561 2 1 0.000000809 -0.000001946 -0.000001161 3 1 -0.000004619 0.000003086 -0.000006450 4 6 0.000011402 -0.000020873 0.000011105 5 6 -0.000007849 -0.000012594 -0.000011177 6 1 0.000002664 0.000007197 -0.000003317 7 1 -0.000005659 0.000010518 0.000000482 8 1 -0.000001824 0.000001199 0.000006350 9 1 -0.000004926 0.000000078 0.000011261 10 6 0.000014492 0.000011619 -0.000002632 11 6 -0.000011113 -0.000013908 0.000004624 12 1 -0.000007826 -0.000001449 -0.000003809 13 1 0.000001385 -0.000000650 0.000009624 14 1 0.000004707 -0.000003915 0.000004043 15 6 0.000018141 0.000005177 0.000002569 16 1 -0.000001136 0.000007063 -0.000007953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020873 RMS 0.000008244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000011006 RMS 0.000003993 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.90D-07 DEPred=-2.66D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.26D-02 DXMaxT set to 1.96D-01 ITU= 0 1 1 -1 1 1 0 Eigenvalues --- 0.00208 0.00551 0.00667 0.01692 0.01740 Eigenvalues --- 0.03176 0.03186 0.03199 0.03259 0.03602 Eigenvalues --- 0.04221 0.04945 0.05308 0.09595 0.10035 Eigenvalues --- 0.13004 0.13344 0.15037 0.15995 0.16000 Eigenvalues --- 0.16013 0.16035 0.16134 0.21074 0.21907 Eigenvalues --- 0.22183 0.23973 0.28831 0.31038 0.32483 Eigenvalues --- 0.34884 0.35150 0.35334 0.35488 0.36416 Eigenvalues --- 0.36657 0.36776 0.36802 0.36929 0.37657 Eigenvalues --- 0.62791 0.68086 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.75750281D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.05011 -0.05328 -0.00884 0.00822 0.00379 Iteration 1 RMS(Cart)= 0.00028791 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05395 0.00001 0.00001 0.00001 0.00002 2.05397 R2 2.05339 0.00000 0.00001 0.00000 0.00001 2.05340 R3 2.52105 0.00000 -0.00001 0.00000 0.00000 2.52105 R4 2.91407 -0.00001 0.00000 -0.00003 -0.00003 2.91404 R5 2.07828 0.00001 0.00001 0.00001 0.00002 2.07830 R6 2.08119 0.00001 0.00000 0.00002 0.00003 2.08122 R7 2.85297 -0.00001 0.00000 -0.00003 -0.00003 2.85294 R8 2.07283 0.00000 0.00001 0.00000 0.00001 2.07283 R9 2.07885 0.00001 0.00000 0.00002 0.00002 2.07888 R10 2.84697 0.00000 0.00000 0.00001 0.00001 2.84698 R11 2.52036 -0.00001 -0.00001 0.00000 -0.00001 2.52035 R12 2.05917 0.00000 0.00000 0.00001 0.00002 2.05919 R13 2.05741 0.00000 0.00001 0.00001 0.00001 2.05742 R14 2.05401 0.00000 0.00001 0.00000 0.00001 2.05402 R15 2.06247 0.00001 0.00001 0.00001 0.00002 2.06249 A1 2.02656 0.00000 0.00000 -0.00001 -0.00001 2.02655 A2 2.14125 0.00000 0.00000 -0.00001 -0.00001 2.14124 A3 2.11538 0.00000 0.00000 0.00002 0.00002 2.11539 A4 1.90070 0.00000 0.00000 0.00002 0.00003 1.90073 A5 1.89843 0.00001 0.00000 0.00006 0.00006 1.89849 A6 2.04079 0.00000 0.00000 -0.00001 -0.00001 2.04078 A7 1.83406 0.00000 0.00001 -0.00004 -0.00004 1.83403 A8 1.89789 0.00000 0.00000 -0.00001 -0.00001 1.89788 A9 1.88095 0.00000 -0.00001 -0.00003 -0.00004 1.88091 A10 1.89765 0.00000 0.00000 -0.00001 -0.00001 1.89764 A11 1.89909 0.00000 0.00000 0.00000 0.00000 1.89908 A12 1.98493 -0.00001 -0.00001 -0.00002 -0.00003 1.98490 A13 1.85427 0.00000 0.00001 -0.00004 -0.00003 1.85423 A14 1.90284 0.00000 0.00000 0.00002 0.00002 1.90286 A15 1.92042 0.00001 0.00001 0.00005 0.00005 1.92048 A16 2.17569 0.00001 -0.00001 0.00003 0.00003 2.17572 A17 2.02937 -0.00001 0.00001 -0.00005 -0.00005 2.02932 A18 2.07802 0.00000 0.00000 0.00002 0.00002 2.07804 A19 2.12477 -0.00001 0.00000 -0.00003 -0.00003 2.12474 A20 2.12636 0.00001 0.00000 0.00004 0.00004 2.12640 A21 2.03205 0.00000 0.00000 -0.00001 -0.00001 2.03204 A22 2.22604 0.00000 0.00000 0.00001 0.00002 2.22606 A23 2.06192 0.00000 0.00000 0.00000 -0.00001 2.06192 A24 1.99501 0.00000 0.00000 -0.00001 -0.00001 1.99499 D1 -0.02140 0.00000 0.00001 -0.00005 -0.00004 -0.02145 D2 -3.13917 0.00000 0.00002 0.00001 0.00003 -3.13914 D3 3.11718 0.00000 0.00000 -0.00008 -0.00009 3.11709 D4 -0.00059 0.00000 0.00001 -0.00002 -0.00001 -0.00061 D5 1.21795 0.00000 0.00019 -0.00002 0.00017 1.21813 D6 -3.05276 0.00000 0.00021 -0.00008 0.00013 -3.05263 D7 -0.90556 0.00000 0.00020 -0.00003 0.00018 -0.90538 D8 -0.77191 0.00000 0.00018 -0.00002 0.00017 -0.77174 D9 1.24057 0.00000 0.00020 -0.00007 0.00012 1.24069 D10 -2.89542 0.00000 0.00020 -0.00002 0.00017 -2.89525 D11 -2.90626 0.00000 0.00020 -0.00002 0.00017 -2.90608 D12 -0.89378 0.00000 0.00021 -0.00008 0.00013 -0.89365 D13 1.25341 0.00000 0.00021 -0.00003 0.00018 1.25359 D14 0.15529 0.00000 -0.00005 0.00003 -0.00001 0.15527 D15 -3.00936 0.00000 -0.00006 -0.00002 -0.00009 -3.00944 D16 2.31569 0.00000 -0.00004 0.00005 0.00001 2.31570 D17 -0.84895 0.00000 -0.00005 -0.00001 -0.00006 -0.84901 D18 -1.98811 0.00000 -0.00004 -0.00002 -0.00006 -1.98817 D19 1.13043 0.00000 -0.00005 -0.00008 -0.00013 1.13030 D20 2.13164 0.00000 0.00007 0.00042 0.00049 2.13213 D21 -0.99380 0.00000 0.00007 0.00037 0.00044 -0.99336 D22 0.01102 0.00000 0.00007 0.00043 0.00051 0.01153 D23 -3.11442 0.00000 0.00008 0.00038 0.00046 -3.11396 D24 -2.01607 0.00000 0.00006 0.00044 0.00051 -2.01556 D25 1.14167 0.00000 0.00007 0.00039 0.00046 1.14214 D26 0.00957 0.00000 0.00000 -0.00001 -0.00001 0.00956 D27 -3.13512 0.00000 0.00000 -0.00005 -0.00005 -3.13516 D28 3.13460 0.00000 0.00000 0.00004 0.00003 3.13463 D29 -0.01009 0.00000 -0.00001 0.00000 0.00000 -0.01009 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001332 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-6.582991D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0866 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3341 -DE/DX = 0.0 ! ! R4 R(4,5) 1.5421 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0998 -DE/DX = 0.0 ! ! R6 R(4,7) 1.1013 -DE/DX = 0.0 ! ! R7 R(4,15) 1.5097 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0969 -DE/DX = 0.0 ! ! R9 R(5,9) 1.1001 -DE/DX = 0.0 ! ! R10 R(5,10) 1.5066 -DE/DX = 0.0 ! ! R11 R(10,11) 1.3337 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0897 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0887 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0869 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.1132 -DE/DX = 0.0 ! ! A2 A(2,1,15) 122.6845 -DE/DX = 0.0 ! ! A3 A(3,1,15) 121.2021 -DE/DX = 0.0 ! ! A4 A(5,4,6) 108.9024 -DE/DX = 0.0 ! ! A5 A(5,4,7) 108.772 -DE/DX = 0.0 ! ! A6 A(5,4,15) 116.9284 -DE/DX = 0.0 ! ! A7 A(6,4,7) 105.084 -DE/DX = 0.0 ! ! A8 A(6,4,15) 108.7413 -DE/DX = 0.0 ! ! A9 A(7,4,15) 107.7703 -DE/DX = 0.0 ! ! A10 A(4,5,8) 108.7272 -DE/DX = 0.0 ! ! A11 A(4,5,9) 108.8097 -DE/DX = 0.0 ! ! A12 A(4,5,10) 113.7283 -DE/DX = 0.0 ! ! A13 A(8,5,9) 106.2416 -DE/DX = 0.0 ! ! A14 A(8,5,10) 109.0249 -DE/DX = 0.0 ! ! A15 A(9,5,10) 110.0321 -DE/DX = 0.0 ! ! A16 A(5,10,11) 124.6579 -DE/DX = 0.0 ! ! A17 A(5,10,12) 116.2743 -DE/DX = 0.0 ! ! A18 A(11,10,12) 119.0615 -DE/DX = 0.0 ! ! A19 A(10,11,13) 121.7405 -DE/DX = 0.0 ! ! A20 A(10,11,14) 121.8314 -DE/DX = 0.0 ! ! A21 A(13,11,14) 116.4279 -DE/DX = 0.0 ! ! A22 A(1,15,4) 127.5427 -DE/DX = 0.0 ! ! A23 A(1,15,16) 118.1394 -DE/DX = 0.0 ! ! A24 A(4,15,16) 114.3055 -DE/DX = 0.0 ! ! D1 D(2,1,15,4) -1.2262 -DE/DX = 0.0 ! ! D2 D(2,1,15,16) -179.8612 -DE/DX = 0.0 ! ! D3 D(3,1,15,4) 178.601 -DE/DX = 0.0 ! ! D4 D(3,1,15,16) -0.034 -DE/DX = 0.0 ! ! D5 D(6,4,5,8) 69.7835 -DE/DX = 0.0 ! ! D6 D(6,4,5,9) -174.9101 -DE/DX = 0.0 ! ! D7 D(6,4,5,10) -51.8848 -DE/DX = 0.0 ! ! D8 D(7,4,5,8) -44.2271 -DE/DX = 0.0 ! ! D9 D(7,4,5,9) 71.0792 -DE/DX = 0.0 ! ! D10 D(7,4,5,10) -165.8955 -DE/DX = 0.0 ! ! D11 D(15,4,5,8) -166.5164 -DE/DX = 0.0 ! ! D12 D(15,4,5,9) -51.21 -DE/DX = 0.0 ! ! D13 D(15,4,5,10) 71.8153 -DE/DX = 0.0 ! ! D14 D(5,4,15,1) 8.8972 -DE/DX = 0.0 ! ! D15 D(5,4,15,16) -172.4235 -DE/DX = 0.0 ! ! D16 D(6,4,15,1) 132.6795 -DE/DX = 0.0 ! ! D17 D(6,4,15,16) -48.6412 -DE/DX = 0.0 ! ! D18 D(7,4,15,1) -113.9102 -DE/DX = 0.0 ! ! D19 D(7,4,15,16) 64.7691 -DE/DX = 0.0 ! ! D20 D(4,5,10,11) 122.1343 -DE/DX = 0.0 ! ! D21 D(4,5,10,12) -56.9406 -DE/DX = 0.0 ! ! D22 D(8,5,10,11) 0.6315 -DE/DX = 0.0 ! ! D23 D(8,5,10,12) -178.4434 -DE/DX = 0.0 ! ! D24 D(9,5,10,11) -115.5121 -DE/DX = 0.0 ! ! D25 D(9,5,10,12) 65.4131 -DE/DX = 0.0 ! ! D26 D(5,10,11,13) 0.5484 -DE/DX = 0.0 ! ! D27 D(5,10,11,14) -179.6289 -DE/DX = 0.0 ! ! D28 D(12,10,11,13) 179.5993 -DE/DX = 0.0 ! ! D29 D(12,10,11,14) -0.578 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.045353 -1.017321 0.213241 2 1 0 -1.353302 -1.430204 0.942590 3 1 0 -2.935929 -1.606475 0.012026 4 6 0 -0.667273 1.087581 -0.215619 5 6 0 0.507942 0.581521 0.645031 6 1 0 -0.284675 1.380369 -1.204258 7 1 0 -1.056697 2.017404 0.227866 8 1 0 1.152893 1.432599 0.895784 9 1 0 0.111876 0.203941 1.599362 10 6 0 1.337214 -0.482010 -0.026471 11 6 0 2.647548 -0.389077 -0.257091 12 1 0 0.804685 -1.375514 -0.351184 13 1 0 3.221212 0.486329 0.042771 14 1 0 3.200381 -1.183641 -0.751534 15 6 0 -1.831181 0.144978 -0.405601 16 1 0 -2.576875 0.490939 -1.123537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086902 0.000000 3 H 1.086608 1.844378 0.000000 4 C 2.552183 2.855053 3.529385 0.000000 5 C 3.043363 2.756775 4.128956 1.542060 0.000000 6 H 3.295180 3.694624 4.174893 1.099778 2.164780 7 H 3.191741 3.533384 4.087860 1.101318 2.164228 8 H 4.086166 3.805108 5.170635 2.160384 1.096892 9 H 2.840149 2.290966 3.884116 2.163804 1.100083 10 C 3.433043 3.012811 4.418785 2.552912 1.506554 11 C 4.758069 4.304647 5.720988 3.629088 2.516704 12 H 2.927387 2.516695 3.765297 2.872608 2.215962 13 H 5.479666 5.040730 6.503166 3.943170 2.780938 14 H 5.336307 4.864862 6.198073 4.517123 3.509333 15 C 1.334082 2.127718 2.112456 1.509726 2.601133 16 H 2.084307 3.075191 2.411963 2.197015 3.556984 6 7 8 9 10 6 H 0.000000 7 H 1.747230 0.000000 8 H 2.545487 2.381259 0.000000 9 H 3.066190 2.556406 1.757367 0.000000 10 C 2.736085 3.470240 2.133133 2.148329 0.000000 11 C 3.553308 4.443846 2.623284 3.198081 1.333715 12 H 3.083721 3.913047 3.092196 2.603708 1.089668 13 H 3.826961 4.547412 2.429198 3.488652 2.119416 14 H 4.350255 5.415591 3.708177 4.122009 2.118819 15 C 2.134414 2.122989 3.500895 2.792637 3.252012 16 H 2.460037 2.543094 4.344599 3.837437 4.179746 11 12 13 14 15 11 C 0.000000 12 H 2.092380 0.000000 13 H 1.088735 3.075917 0.000000 14 H 1.086936 2.436484 1.849366 0.000000 15 C 4.512902 3.043460 5.083722 5.215507 0.000000 16 H 5.368403 3.938924 5.914229 6.026548 1.091412 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.038664 -1.029094 0.212637 2 1 0 -1.340601 -1.446756 0.933485 3 1 0 -2.927450 -1.620332 0.009629 4 6 0 -0.673252 1.087297 -0.199893 5 6 0 0.509140 0.577370 0.648559 6 1 0 -0.297537 1.393109 -1.187228 7 1 0 -1.064759 2.010121 0.256198 8 1 0 1.151302 1.428740 0.905402 9 1 0 0.120183 0.187092 1.600702 10 6 0 1.339880 -0.474406 -0.039442 11 6 0 2.648455 -0.372404 -0.276136 12 1 0 0.809936 -1.366809 -0.371333 13 1 0 3.219484 0.502386 0.030476 14 1 0 3.202426 -1.158597 -0.782543 15 6 0 -1.833576 0.141159 -0.394176 16 1 0 -2.584891 0.491511 -1.104076 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3537926 1.9265438 1.6970620 ********************************************************************** 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 -- -10.18955 -10.18900 -10.18619 -10.18337 -10.17538 Alpha occ. eigenvalues -- -10.17349 -0.80924 -0.76340 -0.70852 -0.64003 Alpha occ. eigenvalues -- -0.55662 -0.53363 -0.48040 -0.45030 -0.43429 Alpha occ. eigenvalues -- -0.42407 -0.39236 -0.37199 -0.35430 -0.33728 Alpha occ. eigenvalues -- -0.32792 -0.25382 -0.24772 Alpha virt. eigenvalues -- 0.02380 0.02679 0.10230 0.11768 0.13462 Alpha virt. eigenvalues -- 0.14144 0.15382 0.16998 0.18402 0.19469 Alpha virt. eigenvalues -- 0.19838 0.21814 0.22621 0.30035 0.30148 Alpha virt. eigenvalues -- 0.36872 0.39055 0.48382 0.50670 0.53136 Alpha virt. eigenvalues -- 0.56044 0.56215 0.59018 0.60612 0.63608 Alpha virt. eigenvalues -- 0.65300 0.65896 0.67465 0.68682 0.69725 Alpha virt. eigenvalues -- 0.72002 0.77152 0.83186 0.85181 0.86048 Alpha virt. eigenvalues -- 0.86476 0.88242 0.90872 0.91629 0.93629 Alpha virt. eigenvalues -- 0.94459 0.96577 0.97442 1.00623 1.09105 Alpha virt. eigenvalues -- 1.11523 1.13937 1.23824 1.25548 1.38178 Alpha virt. eigenvalues -- 1.41150 1.46496 1.51990 1.56541 1.66728 Alpha virt. eigenvalues -- 1.69857 1.71550 1.79635 1.83292 1.86068 Alpha virt. eigenvalues -- 1.91390 1.96807 1.97629 1.98609 2.07060 Alpha virt. eigenvalues -- 2.12687 2.15389 2.19205 2.22809 2.30631 Alpha virt. eigenvalues -- 2.32561 2.37733 2.41940 2.46023 2.49964 Alpha virt. eigenvalues -- 2.55043 2.58442 2.78951 2.79908 2.89133 Alpha virt. eigenvalues -- 2.90922 4.10525 4.12297 4.19809 4.27696 Alpha virt. eigenvalues -- 4.41471 4.53156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.008090 0.368376 0.366038 -0.046631 -0.006798 0.002177 2 H 0.368376 0.571452 -0.044221 -0.013342 0.004973 0.000119 3 H 0.366038 -0.044221 0.568197 0.005573 -0.000027 -0.000145 4 C -0.046631 -0.013342 0.005573 5.058026 0.359057 0.360462 5 C -0.006798 0.004973 -0.000027 0.359057 5.032563 -0.038465 6 H 0.002177 0.000119 -0.000145 0.360462 -0.038465 0.598038 7 H -0.001029 0.000155 -0.000163 0.358361 -0.030693 -0.038061 8 H 0.000183 -0.000109 -0.000002 -0.030474 0.365993 -0.001581 9 H 0.003228 0.002622 -0.000054 -0.043699 0.366032 0.006163 10 C -0.001621 -0.000113 0.000045 -0.044387 0.400712 -0.002710 11 C 0.000167 0.000018 0.000000 -0.001664 -0.034780 0.001417 12 H 0.003186 0.001089 -0.000018 -0.002435 -0.058529 -0.000387 13 H -0.000002 0.000001 0.000000 0.000224 -0.012493 0.000075 14 H 0.000002 -0.000002 0.000000 -0.000127 0.005080 -0.000051 15 C 0.693180 -0.034798 -0.023890 0.390388 -0.041106 -0.035217 16 H -0.047996 0.006123 -0.009172 -0.051683 0.004296 -0.002678 7 8 9 10 11 12 1 C -0.001029 0.000183 0.003228 -0.001621 0.000167 0.003186 2 H 0.000155 -0.000109 0.002622 -0.000113 0.000018 0.001089 3 H -0.000163 -0.000002 -0.000054 0.000045 0.000000 -0.000018 4 C 0.358361 -0.030474 -0.043699 -0.044387 -0.001664 -0.002435 5 C -0.030693 0.365993 0.366032 0.400712 -0.034780 -0.058529 6 H -0.038061 -0.001581 0.006163 -0.002710 0.001417 -0.000387 7 H 0.599876 -0.004672 -0.002307 0.005041 0.000002 0.000048 8 H -0.004672 0.596794 -0.034658 -0.040090 -0.006581 0.005273 9 H -0.002307 -0.034658 0.600515 -0.038227 -0.000149 -0.002137 10 C 0.005041 -0.040090 -0.038227 4.773398 0.682699 0.368337 11 C 0.000002 -0.006581 -0.000149 0.682699 5.012916 -0.044450 12 H 0.000048 0.005273 -0.002137 0.368337 -0.044450 0.593546 13 H -0.000019 0.007360 0.000174 -0.034971 0.367511 0.005935 14 H 0.000003 0.000065 -0.000208 -0.025841 0.366161 -0.007882 15 C -0.035450 0.004341 -0.006544 -0.002926 0.000210 0.004417 16 H -0.000089 -0.000142 0.000035 -0.000023 -0.000002 -0.000051 13 14 15 16 1 C -0.000002 0.000002 0.693180 -0.047996 2 H 0.000001 -0.000002 -0.034798 0.006123 3 H 0.000000 0.000000 -0.023890 -0.009172 4 C 0.000224 -0.000127 0.390388 -0.051683 5 C -0.012493 0.005080 -0.041106 0.004296 6 H 0.000075 -0.000051 -0.035217 -0.002678 7 H -0.000019 0.000003 -0.035450 -0.000089 8 H 0.007360 0.000065 0.004341 -0.000142 9 H 0.000174 -0.000208 -0.006544 0.000035 10 C -0.034971 -0.025841 -0.002926 -0.000023 11 C 0.367511 0.366161 0.000210 -0.000002 12 H 0.005935 -0.007882 0.004417 -0.000051 13 H 0.578164 -0.044121 0.000003 0.000000 14 H -0.044121 0.569594 0.000002 0.000000 15 C 0.000003 0.000002 4.776005 0.366040 16 H 0.000000 0.000000 0.366040 0.610274 Mulliken atomic charges: 1 1 C -0.340549 2 H 0.137658 3 H 0.137838 4 C -0.297648 5 C -0.315814 6 H 0.150843 7 H 0.148996 8 H 0.138298 9 H 0.149215 10 C -0.039321 11 C -0.343474 12 H 0.134059 13 H 0.132160 14 H 0.137325 15 C -0.054655 16 H 0.125068 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.065052 4 C 0.002191 5 C -0.028301 10 C 0.094738 11 C -0.073989 15 C 0.070413 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 761.3091 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2385 Y= 0.4139 Z= -0.0132 Tot= 0.4779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9530 YY= -36.7322 ZZ= -39.1323 XY= 0.4371 XZ= 0.6071 YZ= -0.0043 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0139 YY= 1.2070 ZZ= -1.1931 XY= 0.4371 XZ= 0.6071 YZ= -0.0043 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0996 YYY= 0.5466 ZZZ= 0.6257 XYY= -0.8125 XXY= -0.5480 XXZ= -5.5696 XZZ= -1.5101 YZZ= 0.8280 YYZ= 0.2190 XYZ= 3.4765 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -724.7250 YYYY= -201.4329 ZZZZ= -97.9646 XXXY= 9.5905 XXXZ= 5.8473 YYYX= 0.6933 YYYZ= 1.6677 ZZZX= 2.1566 ZZZY= -1.7238 XXYY= -149.1427 XXZZ= -146.9061 YYZZ= -49.7898 XXYZ= 5.3716 YYXZ= -3.1885 ZZXY= -1.8088 N-N= 2.175943600051D+02 E-N=-9.771703431461D+02 KE= 2.322161078914D+02 1|1|UNPC-CHWS-265|FOpt|RB3LYP|6-31G(d)|C6H10|JL5810|11-Mar-2013|0||# o pt b3lyp/6-31g(d)||1-5 hexadiene DFT gauche 5 6-31G optimisation||0,1| C,-2.0453528897,-1.0173214074,0.2132406732|H,-1.3533023983,-1.43020420 46,0.9425899129|H,-2.935929175,-1.6064752858,0.012025531|C,-0.66727307 72,1.0875809192,-0.2156194863|C,0.507942231,0.5815210299,0.6450314159| H,-0.2846745052,1.380368976,-1.2042579791|H,-1.0566967574,2.0174037759 ,0.2278661122|H,1.1528927462,1.4325992376,0.8957836989|H,0.1118757192, 0.2039410515,1.5993618127|C,1.337214405,-0.4820096257,-0.0264710704|C, 2.6475483031,-0.3890772891,-0.2570906753|H,0.8046853957,-1.3755142527, -0.3511840648|H,3.2212123138,0.4863291763,0.042771033|H,3.2003808931,- 1.1836409126,-0.7515343719|C,-1.8311805503,0.1449779908,-0.4056010296| H,-2.5768746539,0.490938821,-1.1235365123||Version=EM64W-G09RevC.01|St ate=1-A|HF=-234.6091105|RMSD=6.889e-009|RMSF=8.244e-006|Dipole=-0.0930 093,0.1632399,-0.0075525|Quadrupole=-0.0120163,0.8938187,-0.8818024,0. 3345846,0.4523748,-0.0237475|PG=C01 [X(C6H10)]||@ MYSTERY IS THE WISDOM OF BLOCKHEADS... HORACE WALPOLE Job cpu time: 0 days 0 hours 1 minutes 14.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 16:53:19 2013.