Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4896. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Mar-2014 ****************************************** %chk=H:\Physical Comp\6-31 G\Frequency\Frequency analysis of hexadiene (Gauch 3) .chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity opt=vtight, int=ultrafine ----------------------------------------------------------------- 1/7=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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; 1/7=1,14=-1,18=20,19=15,26=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------- Frequency Ana;ysis of hexadiene (Gauch 3) ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.66748 0.90787 0.45978 C 0.71383 0.94452 -0.24276 H -0.55322 0.49125 1.46808 H 0.57379 1.34248 -1.26005 H 1.36594 1.65318 0.28277 C -1.70699 0.13048 -0.30167 C -2.34634 -0.9513 0.14562 H -1.93416 0.50219 -1.30333 H -3.09086 -1.4671 -0.45517 H -2.15199 -1.36015 1.13528 H -1.01224 1.94576 0.57925 C 1.38377 -0.40039 -0.31746 C 2.58639 -0.68342 0.18463 H 0.81566 -1.18748 -0.81415 H 3.02219 -1.67596 0.10448 H 3.18581 0.06921 0.69404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5501 estimate D2E/DX2 ! ! R2 R(1,3) 1.0969 estimate D2E/DX2 ! ! R3 R(1,6) 1.5049 estimate D2E/DX2 ! ! R4 R(1,11) 1.1002 estimate D2E/DX2 ! ! R5 R(2,4) 1.1013 estimate D2E/DX2 ! ! R6 R(2,5) 1.0971 estimate D2E/DX2 ! ! R7 R(2,12) 1.5044 estimate D2E/DX2 ! ! R8 R(6,7) 1.3338 estimate D2E/DX2 ! ! R9 R(6,8) 1.0923 estimate D2E/DX2 ! ! R10 R(7,9) 1.0869 estimate D2E/DX2 ! ! R11 R(7,10) 1.0883 estimate D2E/DX2 ! ! R12 R(12,13) 1.3336 estimate D2E/DX2 ! ! R13 R(12,14) 1.0904 estimate D2E/DX2 ! ! R14 R(13,15) 1.087 estimate D2E/DX2 ! ! R15 R(13,16) 1.0887 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.436 estimate D2E/DX2 ! ! A2 A(2,1,6) 113.4789 estimate D2E/DX2 ! ! A3 A(2,1,11) 107.8275 estimate D2E/DX2 ! ! A4 A(3,1,6) 109.9288 estimate D2E/DX2 ! ! A5 A(3,1,11) 106.9254 estimate D2E/DX2 ! ! A6 A(6,1,11) 109.015 estimate D2E/DX2 ! ! A7 A(1,2,4) 108.2932 estimate D2E/DX2 ! ! A8 A(1,2,5) 109.1374 estimate D2E/DX2 ! ! A9 A(1,2,12) 113.465 estimate D2E/DX2 ! ! A10 A(4,2,5) 106.5378 estimate D2E/DX2 ! ! A11 A(4,2,12) 109.4999 estimate D2E/DX2 ! ! A12 A(5,2,12) 109.6667 estimate D2E/DX2 ! ! A13 A(1,6,7) 125.4772 estimate D2E/DX2 ! ! A14 A(1,6,8) 115.5864 estimate D2E/DX2 ! ! A15 A(7,6,8) 118.9358 estimate D2E/DX2 ! ! A16 A(6,7,9) 121.862 estimate D2E/DX2 ! ! A17 A(6,7,10) 121.6046 estimate D2E/DX2 ! ! A18 A(9,7,10) 116.5327 estimate D2E/DX2 ! ! A19 A(2,12,13) 124.9334 estimate D2E/DX2 ! ! A20 A(2,12,14) 115.8441 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.218 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8427 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.7327 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.4242 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 178.6573 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -65.7448 estimate D2E/DX2 ! ! D3 D(3,1,2,12) 56.8697 estimate D2E/DX2 ! ! D4 D(6,1,2,4) 55.4718 estimate D2E/DX2 ! ! D5 D(6,1,2,5) 171.0698 estimate D2E/DX2 ! ! D6 D(6,1,2,12) -66.3157 estimate D2E/DX2 ! ! D7 D(11,1,2,4) -65.3811 estimate D2E/DX2 ! ! D8 D(11,1,2,5) 50.2168 estimate D2E/DX2 ! ! D9 D(11,1,2,12) 172.8313 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 119.435 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -60.2588 estimate D2E/DX2 ! ! D12 D(3,1,6,7) -3.4795 estimate D2E/DX2 ! ! D13 D(3,1,6,8) 176.8266 estimate D2E/DX2 ! ! D14 D(11,1,6,7) -120.3831 estimate D2E/DX2 ! ! D15 D(11,1,6,8) 59.9231 estimate D2E/DX2 ! ! D16 D(1,2,12,13) -122.1252 estimate D2E/DX2 ! ! D17 D(1,2,12,14) 57.0963 estimate D2E/DX2 ! ! D18 D(4,2,12,13) 116.7626 estimate D2E/DX2 ! ! D19 D(4,2,12,14) -64.0158 estimate D2E/DX2 ! ! D20 D(5,2,12,13) 0.1962 estimate D2E/DX2 ! ! D21 D(5,2,12,14) 179.4178 estimate D2E/DX2 ! ! D22 D(1,6,7,9) 179.8392 estimate D2E/DX2 ! ! D23 D(1,6,7,10) 0.1583 estimate D2E/DX2 ! ! D24 D(8,6,7,9) -0.4764 estimate D2E/DX2 ! ! D25 D(8,6,7,10) 179.8428 estimate D2E/DX2 ! ! D26 D(2,12,13,15) 179.8076 estimate D2E/DX2 ! ! D27 D(2,12,13,16) -0.4093 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.6104 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.6065 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 -0.667475 0.907868 0.459784 2 6 0 0.713825 0.944523 -0.242761 3 1 0 -0.553215 0.491252 1.468078 4 1 0 0.573786 1.342480 -1.260046 5 1 0 1.365936 1.653179 0.282768 6 6 0 -1.706985 0.130479 -0.301673 7 6 0 -2.346337 -0.951297 0.145621 8 1 0 -1.934163 0.502194 -1.303333 9 1 0 -3.090863 -1.467101 -0.455171 10 1 0 -2.151991 -1.360153 1.135282 11 1 0 -1.012236 1.945757 0.579253 12 6 0 1.383766 -0.400385 -0.317463 13 6 0 2.586388 -0.683417 0.184627 14 1 0 0.815661 -1.187483 -0.814151 15 1 0 3.022187 -1.675957 0.104478 16 1 0 3.185807 0.069206 0.694037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550130 0.000000 3 H 1.096942 2.176652 0.000000 4 H 2.165048 1.101294 3.072032 0.000000 5 H 2.172920 1.097097 2.537356 1.761905 0.000000 6 C 1.504902 2.554694 2.143213 2.754876 3.478941 7 C 2.524633 3.620713 2.654266 3.970445 4.536857 8 H 2.208541 2.886574 3.096426 2.645328 3.838116 9 H 3.514318 4.509623 3.738140 4.687347 5.490333 10 H 2.793565 3.927268 2.468712 4.524564 4.709858 11 H 1.100158 2.158116 1.765303 2.502485 2.414375 12 C 2.554061 1.504387 2.781199 2.140586 2.139561 13 C 3.632564 2.517805 3.589457 3.200298 2.637957 14 H 2.865850 2.209594 3.146513 2.580318 3.094413 15 H 4.518407 3.509420 4.397692 4.119169 3.722647 16 H 3.950444 2.784684 3.841555 3.501760 2.447456 6 7 8 9 10 6 C 0.000000 7 C 1.333822 0.000000 8 H 1.092293 2.093321 0.000000 9 H 2.119184 1.086887 2.436279 0.000000 10 H 2.117747 1.088284 3.076139 1.849989 0.000000 11 H 2.133996 3.218817 2.545182 4.127750 3.540798 12 C 3.136050 3.798897 3.577044 4.602081 3.941218 13 C 4.396813 4.940147 4.904598 5.766687 4.879954 14 H 2.891954 3.312881 3.264328 3.932936 3.554865 15 H 5.078704 5.417368 5.593897 6.142166 5.285301 16 H 4.993456 5.652150 5.512809 6.563346 5.543451 11 12 13 14 15 11 H 0.000000 12 C 3.471211 0.000000 13 C 4.474190 1.333605 0.000000 14 H 3.885869 1.090397 2.094544 0.000000 15 H 5.442315 2.118854 1.086959 2.439517 0.000000 16 H 4.599803 2.119198 1.088689 3.077579 1.849309 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667475 0.907868 0.459784 2 6 0 0.713825 0.944523 -0.242761 3 1 0 -0.553215 0.491252 1.468078 4 1 0 0.573786 1.342480 -1.260046 5 1 0 1.365936 1.653179 0.282768 6 6 0 -1.706985 0.130479 -0.301673 7 6 0 -2.346337 -0.951296 0.145621 8 1 0 -1.934163 0.502195 -1.303333 9 1 0 -3.090863 -1.467100 -0.455171 10 1 0 -2.151991 -1.360152 1.135282 11 1 0 -1.012236 1.945757 0.579253 12 6 0 1.383766 -0.400385 -0.317463 13 6 0 2.586388 -0.683418 0.184627 14 1 0 0.815661 -1.187483 -0.814151 15 1 0 3.022187 -1.675958 0.104478 16 1 0 3.185807 0.069205 0.694037 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1057611 1.8562658 1.6103310 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6792825219 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611325593 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0103 ********************************************************************** 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 -- -10.18778 -10.18756 -10.18744 -10.18300 -10.17670 Alpha occ. eigenvalues -- -10.17336 -0.80866 -0.76469 -0.70974 -0.62993 Alpha occ. eigenvalues -- -0.55951 -0.54247 -0.47015 -0.45620 -0.42918 Alpha occ. eigenvalues -- -0.42693 -0.39005 -0.36727 -0.36042 -0.33537 Alpha occ. eigenvalues -- -0.32803 -0.25785 -0.24531 Alpha virt. eigenvalues -- 0.01897 0.02874 0.11466 0.12530 0.13010 Alpha virt. eigenvalues -- 0.13418 0.15068 0.17380 0.18027 0.18907 Alpha virt. eigenvalues -- 0.19362 0.20125 0.23669 0.29428 0.31094 Alpha virt. eigenvalues -- 0.37094 0.37666 0.49248 0.49560 0.52631 Alpha virt. eigenvalues -- 0.53910 0.55686 0.57958 0.61596 0.62900 Alpha virt. eigenvalues -- 0.63981 0.66328 0.67688 0.68830 0.70119 Alpha virt. eigenvalues -- 0.72195 0.76130 0.83431 0.84660 0.85765 Alpha virt. eigenvalues -- 0.86510 0.88743 0.89644 0.92161 0.92667 Alpha virt. eigenvalues -- 0.93609 0.96695 0.97784 1.00044 1.07854 Alpha virt. eigenvalues -- 1.14002 1.15091 1.23569 1.27753 1.38526 Alpha virt. eigenvalues -- 1.42077 1.47740 1.51559 1.57193 1.63024 Alpha virt. eigenvalues -- 1.68434 1.71001 1.80591 1.84180 1.87285 Alpha virt. eigenvalues -- 1.89312 1.94669 1.98398 1.98788 2.05191 Alpha virt. eigenvalues -- 2.09375 2.17600 2.19312 2.23506 2.24568 Alpha virt. eigenvalues -- 2.33399 2.36191 2.43007 2.48729 2.50197 Alpha virt. eigenvalues -- 2.57097 2.61792 2.77959 2.79474 2.87492 Alpha virt. eigenvalues -- 2.89327 4.10884 4.13186 4.18459 4.33351 Alpha virt. eigenvalues -- 4.42184 4.50172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.052101 0.344354 0.365761 -0.045819 -0.029088 0.402613 2 C 0.344354 5.066795 -0.036372 0.365008 0.363189 -0.046806 3 H 0.365761 -0.036372 0.589713 0.005776 -0.002256 -0.039242 4 H -0.045819 0.365008 0.005776 0.606814 -0.034636 -0.005497 5 H -0.029088 0.363189 -0.002256 -0.034636 0.596554 0.004308 6 C 0.402613 -0.046806 -0.039242 -0.005497 0.004308 4.767261 7 C -0.035083 -0.001486 -0.006401 0.000216 -0.000091 0.684271 8 H -0.058210 -0.001345 0.005396 0.004442 -0.000071 0.366364 9 H 0.005031 -0.000124 0.000060 0.000004 0.000003 -0.024835 10 H -0.012321 0.000224 0.006852 0.000022 -0.000008 -0.034786 11 H 0.359602 -0.037631 -0.033750 -0.002238 -0.003733 -0.034314 12 C -0.046185 0.395994 -0.002275 -0.036258 -0.039718 -0.003542 13 C -0.000980 -0.034883 0.001506 0.000224 -0.006153 0.000197 14 H -0.003508 -0.058078 0.000037 -0.001114 0.005395 0.008092 15 H -0.000119 0.005046 -0.000046 -0.000217 0.000048 0.000002 16 H 0.000134 -0.012368 0.000049 0.000192 0.007215 0.000009 7 8 9 10 11 12 1 C -0.035083 -0.058210 0.005031 -0.012321 0.359602 -0.046185 2 C -0.001486 -0.001345 -0.000124 0.000224 -0.037631 0.395994 3 H -0.006401 0.005396 0.000060 0.006852 -0.033750 -0.002275 4 H 0.000216 0.004442 0.000004 0.000022 -0.002238 -0.036258 5 H -0.000091 -0.000071 0.000003 -0.000008 -0.003733 -0.039718 6 C 0.684271 0.366364 -0.024835 -0.034786 -0.034314 -0.003542 7 C 5.007575 -0.047395 0.364649 0.369253 0.000965 0.000575 8 H -0.047395 0.612356 -0.008274 0.006123 -0.002071 -0.000438 9 H 0.364649 -0.008274 0.568981 -0.043570 -0.000211 -0.000029 10 H 0.369253 0.006123 -0.043570 0.570647 0.000149 0.000022 11 H 0.000965 -0.002071 -0.000211 0.000149 0.604306 0.005399 12 C 0.000575 -0.000438 -0.000029 0.000022 0.005399 4.771122 13 C 0.000122 -0.000007 0.000001 -0.000009 -0.000035 0.685395 14 H 0.002269 0.000132 0.000036 0.000054 0.000061 0.366788 15 H 0.000002 0.000000 0.000000 0.000000 0.000003 -0.026041 16 H -0.000001 0.000000 0.000000 0.000000 -0.000015 -0.034920 13 14 15 16 1 C -0.000980 -0.003508 -0.000119 0.000134 2 C -0.034883 -0.058078 0.005046 -0.012368 3 H 0.001506 0.000037 -0.000046 0.000049 4 H 0.000224 -0.001114 -0.000217 0.000192 5 H -0.006153 0.005395 0.000048 0.007215 6 C 0.000197 0.008092 0.000002 0.000009 7 C 0.000122 0.002269 0.000002 -0.000001 8 H -0.000007 0.000132 0.000000 0.000000 9 H 0.000001 0.000036 0.000000 0.000000 10 H -0.000009 0.000054 0.000000 0.000000 11 H -0.000035 0.000061 0.000003 -0.000015 12 C 0.685395 0.366788 -0.026041 -0.034920 13 C 5.009197 -0.045468 0.366551 0.367734 14 H -0.045468 0.593657 -0.007781 0.005910 15 H 0.366551 -0.007781 0.569424 -0.044165 16 H 0.367734 0.005910 -0.044165 0.577872 Mulliken charges: 1 1 C -0.298283 2 C -0.311517 3 H 0.145193 4 H 0.143079 5 H 0.139041 6 C -0.044094 7 C -0.339441 8 H 0.122999 9 H 0.138280 10 H 0.137347 11 H 0.143512 12 C -0.035888 13 C -0.343392 14 H 0.133518 15 H 0.137292 16 H 0.132354 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009578 2 C -0.029397 6 C 0.078905 7 C -0.063813 12 C 0.097630 13 C -0.073746 Electronic spatial extent (au): = 790.1881 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1513 Y= 0.3576 Z= -0.0770 Tot= 0.3959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1585 YY= -36.8591 ZZ= -38.0934 XY= 0.6752 XZ= 1.6055 YZ= -0.0473 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1215 YY= 1.1779 ZZ= -0.0564 XY= 0.6752 XZ= 1.6055 YZ= -0.0473 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.9396 YYY= 0.1236 ZZZ= -0.1782 XYY= 0.4410 XXY= -4.3096 XXZ= 0.8178 XZZ= -3.4671 YZZ= 0.6887 YYZ= -0.0975 XYZ= 1.6188 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.0802 YYYY= -212.0987 ZZZZ= -92.1656 XXXY= 9.6289 XXXZ= 24.4501 YYYX= -3.9225 YYYZ= 1.4200 ZZZX= 1.1601 ZZZY= -2.1086 XXYY= -153.7122 XXZZ= -148.1179 YYZZ= -51.0897 XXYZ= 1.7949 YYXZ= -0.5420 ZZXY= 3.0972 N-N= 2.156792825219D+02 E-N=-9.733603294621D+02 KE= 2.322205957824D+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 -0.000035943 0.000010521 0.000023175 2 6 0.000008355 -0.000013095 -0.000019245 3 1 0.000017415 -0.000007554 -0.000017393 4 1 -0.000017830 0.000015693 0.000003143 5 1 0.000014289 -0.000023754 0.000009891 6 6 0.000032564 -0.000034377 0.000002752 7 6 0.000014868 0.000023077 -0.000020906 8 1 -0.000001960 -0.000001006 -0.000011292 9 1 -0.000007022 -0.000000455 0.000004733 10 1 -0.000025627 -0.000011505 0.000012005 11 1 0.000011318 0.000010571 -0.000002723 12 6 -0.000048019 0.000021979 0.000006748 13 6 0.000022248 -0.000004362 -0.000011974 14 1 0.000007963 0.000002448 0.000019232 15 1 -0.000005180 0.000006090 0.000001433 16 1 0.000012561 0.000005728 0.000000421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048019 RMS 0.000016874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042634 RMS 0.000015813 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00701 0.00708 0.01639 0.01645 Eigenvalues --- 0.02964 0.02964 0.02967 0.02967 0.03967 Eigenvalues --- 0.03973 0.05389 0.05403 0.09464 0.09477 Eigenvalues --- 0.12926 0.12932 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21958 0.21975 Eigenvalues --- 0.22000 0.22000 0.27640 0.31868 0.31921 Eigenvalues --- 0.33539 0.33665 0.34005 0.34023 0.34549 Eigenvalues --- 0.34767 0.34965 0.35012 0.35166 0.35175 Eigenvalues --- 0.58612 0.58662 RFO step: Lambda=-4.11323540D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00180052 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92932 -0.00001 0.00000 -0.00003 -0.00003 2.92929 R2 2.07292 -0.00001 0.00000 -0.00003 -0.00003 2.07289 R3 2.84385 0.00001 0.00000 0.00003 0.00003 2.84389 R4 2.07900 0.00001 0.00000 0.00002 0.00002 2.07901 R5 2.08114 0.00001 0.00000 0.00002 0.00002 2.08116 R6 2.07321 0.00000 0.00000 -0.00001 -0.00001 2.07321 R7 2.84288 -0.00003 0.00000 -0.00011 -0.00011 2.84277 R8 2.52056 0.00000 0.00000 0.00000 0.00000 2.52056 R9 2.06414 0.00001 0.00000 0.00003 0.00003 2.06417 R10 2.05392 0.00000 0.00000 0.00001 0.00001 2.05393 R11 2.05656 0.00001 0.00000 0.00003 0.00003 2.05659 R12 2.52015 0.00002 0.00000 0.00004 0.00004 2.52018 R13 2.06055 -0.00001 0.00000 -0.00004 -0.00004 2.06051 R14 2.05406 -0.00001 0.00000 -0.00002 -0.00002 2.05403 R15 2.05732 0.00001 0.00000 0.00003 0.00003 2.05736 A1 1.91002 0.00001 0.00000 0.00003 0.00003 1.91005 A2 1.98058 -0.00004 0.00000 -0.00021 -0.00021 1.98037 A3 1.88194 -0.00001 0.00000 -0.00019 -0.00019 1.88175 A4 1.91862 0.00002 0.00000 0.00015 0.00015 1.91877 A5 1.86620 0.00000 0.00000 0.00015 0.00015 1.86635 A6 1.90267 0.00002 0.00000 0.00009 0.00009 1.90276 A7 1.89007 -0.00003 0.00000 -0.00024 -0.00024 1.88983 A8 1.90481 0.00002 0.00000 0.00017 0.00017 1.90498 A9 1.98034 0.00001 0.00000 0.00002 0.00002 1.98036 A10 1.85944 0.00001 0.00000 0.00009 0.00009 1.85952 A11 1.91113 0.00002 0.00000 0.00020 0.00020 1.91133 A12 1.91405 -0.00003 0.00000 -0.00023 -0.00023 1.91381 A13 2.18999 0.00004 0.00000 0.00019 0.00019 2.19018 A14 2.01736 -0.00002 0.00000 -0.00007 -0.00007 2.01729 A15 2.07582 -0.00002 0.00000 -0.00012 -0.00012 2.07570 A16 2.12689 -0.00001 0.00000 -0.00006 -0.00006 2.12683 A17 2.12240 0.00003 0.00000 0.00018 0.00018 2.12258 A18 2.03388 -0.00002 0.00000 -0.00012 -0.00012 2.03376 A19 2.18050 -0.00001 0.00000 -0.00004 -0.00004 2.18046 A20 2.02186 0.00001 0.00000 0.00007 0.00007 2.02193 A21 2.08075 0.00000 0.00000 -0.00003 -0.00003 2.08072 A22 2.12656 -0.00001 0.00000 -0.00003 -0.00003 2.12652 A23 2.12464 0.00001 0.00000 0.00005 0.00005 2.12469 A24 2.03199 0.00000 0.00000 -0.00002 -0.00002 2.03197 D1 3.11816 0.00000 0.00000 -0.00039 -0.00039 3.11777 D2 -1.14746 0.00000 0.00000 -0.00032 -0.00032 -1.14779 D3 0.99256 -0.00001 0.00000 -0.00048 -0.00048 0.99209 D4 0.96817 0.00000 0.00000 -0.00045 -0.00045 0.96771 D5 2.98573 0.00000 0.00000 -0.00039 -0.00039 2.98534 D6 -1.15743 -0.00001 0.00000 -0.00054 -0.00054 -1.15797 D7 -1.14112 0.00000 0.00000 -0.00030 -0.00030 -1.14141 D8 0.87645 0.00001 0.00000 -0.00023 -0.00023 0.87622 D9 3.01648 -0.00001 0.00000 -0.00039 -0.00039 3.01609 D10 2.08453 0.00002 0.00000 0.00213 0.00213 2.08666 D11 -1.05171 0.00001 0.00000 0.00163 0.00163 -1.05009 D12 -0.06073 0.00003 0.00000 0.00213 0.00213 -0.05860 D13 3.08621 0.00002 0.00000 0.00163 0.00163 3.08783 D14 -2.10108 0.00000 0.00000 0.00181 0.00181 -2.09927 D15 1.04586 -0.00001 0.00000 0.00131 0.00131 1.04717 D16 -2.13149 -0.00003 0.00000 -0.00211 -0.00211 -2.13359 D17 0.99652 -0.00002 0.00000 -0.00190 -0.00190 0.99462 D18 2.03789 -0.00001 0.00000 -0.00195 -0.00195 2.03594 D19 -1.11729 0.00000 0.00000 -0.00175 -0.00175 -1.11903 D20 0.00343 -0.00001 0.00000 -0.00204 -0.00204 0.00139 D21 3.13143 -0.00001 0.00000 -0.00183 -0.00183 3.12960 D22 3.13879 -0.00001 0.00000 -0.00045 -0.00045 3.13834 D23 0.00276 0.00001 0.00000 0.00023 0.00023 0.00299 D24 -0.00831 0.00000 0.00000 0.00007 0.00007 -0.00825 D25 3.13885 0.00002 0.00000 0.00075 0.00075 3.13960 D26 3.13824 0.00000 0.00000 0.00003 0.00003 3.13827 D27 -0.00714 0.00000 0.00000 -0.00008 -0.00008 -0.00722 D28 0.01065 0.00000 0.00000 -0.00018 -0.00018 0.01047 D29 -3.13473 -0.00001 0.00000 -0.00029 -0.00029 -3.13501 Item Value Threshold Converged? Maximum Force 0.000043 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.007134 0.000006 NO RMS Displacement 0.001801 0.000004 NO Predicted change in Energy=-2.056625D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667551 0.907153 0.460175 2 6 0 0.713835 0.944102 -0.242146 3 1 0 -0.553455 0.490222 1.468337 4 1 0 0.573603 1.342038 -1.259421 5 1 0 1.365866 1.652822 0.283389 6 6 0 -1.706735 0.129971 -0.301971 7 6 0 -2.347890 -0.950746 0.145298 8 1 0 -1.932437 0.501229 -1.304152 9 1 0 -3.092316 -1.466031 -0.456070 10 1 0 -2.155766 -1.358946 1.135681 11 1 0 -1.012248 1.945060 0.579759 12 6 0 1.384144 -0.400572 -0.316624 13 6 0 2.587764 -0.682580 0.183702 14 1 0 0.815639 -1.188381 -0.811674 15 1 0 3.023822 -1.675013 0.103796 16 1 0 3.187817 0.070818 0.691252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550112 0.000000 3 H 1.096924 2.176645 0.000000 4 H 2.164855 1.101303 3.071891 0.000000 5 H 2.173030 1.097094 2.537624 1.761967 0.000000 6 C 1.504920 2.554515 2.143322 2.754226 3.478879 7 C 2.524772 3.621425 2.654584 3.970543 4.537578 8 H 2.208519 2.885610 3.096515 2.643708 3.837349 9 H 3.514398 4.510131 3.738460 4.687173 5.490849 10 H 2.793975 3.929000 2.469308 4.525625 4.711585 11 H 1.100167 2.157964 1.765394 2.502228 2.414263 12 C 2.554019 1.504330 2.780988 2.140686 2.139340 13 C 3.633286 2.517747 3.590684 3.199770 2.637626 14 H 2.865086 2.209573 3.144930 2.581101 3.094244 15 H 4.518940 3.509342 4.398537 4.118802 3.722305 16 H 3.951799 2.784680 3.844070 3.500749 2.447160 6 7 8 9 10 6 C 0.000000 7 C 1.333821 0.000000 8 H 1.092309 2.093260 0.000000 9 H 2.119151 1.086891 2.436119 0.000000 10 H 2.117863 1.088300 3.076185 1.849936 0.000000 11 H 2.134083 3.218445 2.545686 4.127368 3.540217 12 C 3.136117 3.800545 3.576055 4.603623 3.944444 13 C 4.397595 4.943083 4.903807 5.769437 4.885163 14 H 2.891405 3.313636 3.263317 3.933911 3.556759 15 H 5.079447 5.420477 5.593107 6.145263 5.290824 16 H 4.994660 5.655591 5.512158 6.566454 5.549380 11 12 13 14 15 11 H 0.000000 12 C 3.471051 0.000000 13 C 4.474533 1.333624 0.000000 14 H 3.885321 1.090375 2.094525 0.000000 15 H 5.442549 2.118843 1.086947 2.439460 0.000000 16 H 4.600626 2.119259 1.088706 3.077596 1.849304 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667456 0.907588 0.459578 2 6 0 0.713984 0.943879 -0.242670 3 1 0 -0.553505 0.491212 1.467987 4 1 0 0.573894 1.341260 -1.260182 5 1 0 1.366111 1.652778 0.282503 6 6 0 -1.706733 0.130163 -0.302193 7 6 0 -2.348118 -0.950179 0.145651 8 1 0 -1.932298 0.500889 -1.304601 9 1 0 -3.092599 -1.465670 -0.455472 10 1 0 -2.156137 -1.357848 1.136280 11 1 0 -1.011968 1.945628 0.578546 12 6 0 1.384050 -0.400962 -0.316334 13 6 0 2.587583 -0.682906 0.184234 14 1 0 0.815432 -1.188949 -0.810972 15 1 0 3.023462 -1.675466 0.104925 16 1 0 3.187742 0.070671 0.691394 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1135636 1.8548707 1.6095481 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6697827164 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Physical Comp\6-31 G\Frequency\Frequency analysis of hexadiene (Gauch 3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000220 0.000040 0.000075 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611325882 A.U. after 7 cycles NFock= 7 Conv=0.72D-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 -0.000008476 0.000006844 -0.000006000 2 6 0.000003805 -0.000000276 -0.000006688 3 1 -0.000000004 -0.000004279 -0.000003615 4 1 0.000003826 0.000009193 -0.000000347 5 1 -0.000000063 -0.000002732 0.000003473 6 6 0.000005345 -0.000006600 0.000015813 7 6 -0.000010306 0.000027052 0.000004742 8 1 0.000013850 -0.000008927 -0.000008813 9 1 0.000000777 -0.000002708 -0.000000720 10 1 0.000001446 -0.000011670 -0.000004626 11 1 -0.000006782 -0.000002883 0.000006500 12 6 -0.000005026 0.000004787 0.000000673 13 6 0.000008152 0.000005613 -0.000016111 14 1 -0.000005258 -0.000010648 0.000014003 15 1 0.000000258 -0.000000202 -0.000001872 16 1 -0.000001545 -0.000002564 0.000003588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027052 RMS 0.000007812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016929 RMS 0.000006029 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.89D-07 DEPred=-2.06D-07 R= 1.41D+00 Trust test= 1.41D+00 RLast= 6.68D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00233 0.00301 0.00705 0.01644 0.01702 Eigenvalues --- 0.02964 0.02966 0.02967 0.03350 0.03966 Eigenvalues --- 0.04018 0.05387 0.05448 0.09476 0.09810 Eigenvalues --- 0.12925 0.13205 0.15874 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16052 0.21571 0.21977 Eigenvalues --- 0.21994 0.22052 0.27708 0.31865 0.32334 Eigenvalues --- 0.33535 0.33673 0.34006 0.34032 0.34550 Eigenvalues --- 0.34852 0.34990 0.35077 0.35174 0.35214 Eigenvalues --- 0.58601 0.58772 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.03545544D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.81922 -0.81922 Iteration 1 RMS(Cart)= 0.00230034 RMS(Int)= 0.00000219 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92929 0.00000 -0.00003 0.00005 0.00002 2.92930 R2 2.07289 0.00000 -0.00003 0.00000 -0.00002 2.07286 R3 2.84389 -0.00001 0.00003 -0.00007 -0.00004 2.84385 R4 2.07901 0.00000 0.00002 -0.00001 0.00001 2.07902 R5 2.08116 0.00000 0.00001 0.00001 0.00002 2.08118 R6 2.07321 0.00000 -0.00001 0.00000 0.00000 2.07320 R7 2.84277 0.00000 -0.00009 0.00005 -0.00004 2.84274 R8 2.52056 -0.00001 0.00000 -0.00002 -0.00002 2.52053 R9 2.06417 0.00000 0.00003 0.00000 0.00002 2.06419 R10 2.05393 0.00000 0.00001 0.00000 0.00001 2.05393 R11 2.05659 0.00000 0.00002 -0.00001 0.00001 2.05660 R12 2.52018 0.00000 0.00003 -0.00001 0.00002 2.52020 R13 2.06051 0.00000 -0.00003 0.00004 0.00000 2.06051 R14 2.05403 0.00000 -0.00002 0.00001 -0.00001 2.05403 R15 2.05736 0.00000 0.00003 -0.00002 0.00001 2.05736 A1 1.91005 0.00001 0.00002 0.00011 0.00014 1.91019 A2 1.98037 -0.00002 -0.00017 -0.00006 -0.00024 1.98013 A3 1.88175 0.00001 -0.00016 0.00014 -0.00002 1.88174 A4 1.91877 0.00000 0.00012 -0.00008 0.00005 1.91881 A5 1.86635 0.00000 0.00012 -0.00005 0.00007 1.86643 A6 1.90276 0.00000 0.00007 -0.00006 0.00001 1.90277 A7 1.88983 -0.00001 -0.00020 -0.00001 -0.00021 1.88962 A8 1.90498 0.00001 0.00014 0.00004 0.00019 1.90517 A9 1.98036 0.00000 0.00002 -0.00001 0.00001 1.98038 A10 1.85952 0.00000 0.00007 -0.00008 -0.00001 1.85951 A11 1.91133 0.00000 0.00016 -0.00005 0.00011 1.91144 A12 1.91381 0.00000 -0.00019 0.00010 -0.00009 1.91372 A13 2.19018 0.00002 0.00016 0.00005 0.00021 2.19040 A14 2.01729 -0.00001 -0.00006 -0.00005 -0.00011 2.01718 A15 2.07570 -0.00001 -0.00010 0.00000 -0.00010 2.07560 A16 2.12683 0.00000 -0.00005 -0.00002 -0.00007 2.12677 A17 2.12258 0.00001 0.00015 0.00004 0.00019 2.12277 A18 2.03376 -0.00001 -0.00010 -0.00002 -0.00012 2.03364 A19 2.18046 0.00000 -0.00003 0.00001 -0.00002 2.18044 A20 2.02193 0.00001 0.00006 0.00004 0.00009 2.02203 A21 2.08072 -0.00001 -0.00002 -0.00005 -0.00007 2.08064 A22 2.12652 0.00000 -0.00003 0.00000 -0.00003 2.12650 A23 2.12469 0.00000 0.00004 0.00000 0.00004 2.12473 A24 2.03197 0.00000 -0.00001 0.00000 -0.00001 2.03196 D1 3.11777 0.00000 -0.00032 0.00042 0.00011 3.11788 D2 -1.14779 0.00000 -0.00026 0.00034 0.00008 -1.14771 D3 0.99209 0.00000 -0.00039 0.00050 0.00011 0.99219 D4 0.96771 0.00000 -0.00037 0.00048 0.00011 0.96782 D5 2.98534 0.00000 -0.00032 0.00040 0.00008 2.98543 D6 -1.15797 0.00000 -0.00045 0.00056 0.00011 -1.15786 D7 -1.14141 0.00000 -0.00024 0.00050 0.00026 -1.14116 D8 0.87622 0.00000 -0.00019 0.00042 0.00023 0.87645 D9 3.01609 0.00000 -0.00032 0.00058 0.00026 3.01634 D10 2.08666 0.00001 0.00174 0.00095 0.00269 2.08935 D11 -1.05009 0.00001 0.00133 0.00144 0.00277 -1.04732 D12 -0.05860 0.00001 0.00174 0.00090 0.00265 -0.05596 D13 3.08783 0.00001 0.00133 0.00139 0.00273 3.09056 D14 -2.09927 0.00001 0.00148 0.00104 0.00253 -2.09675 D15 1.04717 0.00001 0.00107 0.00153 0.00260 1.04977 D16 -2.13359 -0.00001 -0.00172 -0.00153 -0.00326 -2.13685 D17 0.99462 -0.00001 -0.00156 -0.00162 -0.00318 0.99144 D18 2.03594 -0.00001 -0.00160 -0.00148 -0.00308 2.03286 D19 -1.11903 -0.00001 -0.00143 -0.00157 -0.00300 -1.12204 D20 0.00139 -0.00001 -0.00167 -0.00141 -0.00308 -0.00169 D21 3.12960 -0.00001 -0.00150 -0.00150 -0.00300 3.12660 D22 3.13834 0.00000 -0.00037 0.00046 0.00010 3.13843 D23 0.00299 -0.00001 0.00019 -0.00045 -0.00026 0.00273 D24 -0.00825 0.00000 0.00005 -0.00004 0.00002 -0.00823 D25 3.13960 -0.00001 0.00061 -0.00096 -0.00034 3.13925 D26 3.13827 0.00000 0.00003 0.00004 0.00007 3.13833 D27 -0.00722 0.00000 -0.00006 0.00028 0.00022 -0.00700 D28 0.01047 0.00000 -0.00015 0.00013 -0.00001 0.01046 D29 -3.13501 0.00000 -0.00023 0.00037 0.00014 -3.13488 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.008303 0.000006 NO RMS Displacement 0.002300 0.000004 NO Predicted change in Energy=-1.584262D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667827 0.906579 0.460624 2 6 0 0.713883 0.943835 -0.241063 3 1 0 -0.554281 0.489532 1.468787 4 1 0 0.573850 1.342035 -1.258276 5 1 0 1.365745 1.652468 0.284793 6 6 0 -1.706294 0.129296 -0.302354 7 6 0 -2.349691 -0.949984 0.145132 8 1 0 -1.929401 0.499199 -1.305630 9 1 0 -3.093350 -1.465296 -0.457169 10 1 0 -2.160160 -1.357221 1.136419 11 1 0 -1.012790 1.944420 0.580059 12 6 0 1.384366 -0.400729 -0.315575 13 6 0 2.589299 -0.681789 0.182137 14 1 0 0.814967 -1.189334 -0.808331 15 1 0 3.025447 -1.674183 0.102291 16 1 0 3.190328 0.072318 0.687487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550121 0.000000 3 H 1.096911 2.176744 0.000000 4 H 2.164718 1.101315 3.071858 0.000000 5 H 2.173174 1.097092 2.537865 1.761968 0.000000 6 C 1.504898 2.554308 2.143326 2.753830 3.478825 7 C 2.524881 3.622317 2.654763 3.971145 4.538362 8 H 2.208435 2.884087 3.096521 2.641757 3.836335 9 H 3.514441 4.510613 3.738654 4.687348 5.491310 10 H 2.794377 3.930958 2.469780 4.527180 4.713332 11 H 1.100172 2.157964 1.765437 2.501953 2.414507 12 C 2.554023 1.504311 2.781162 2.140758 2.139254 13 C 3.634465 2.517725 3.592987 3.198857 2.637495 14 H 2.863874 2.209621 3.143039 2.582328 3.094207 15 H 4.519846 3.509308 4.400389 4.118136 3.722167 16 H 3.953836 2.784695 3.847933 3.499161 2.447067 6 7 8 9 10 6 C 0.000000 7 C 1.333809 0.000000 8 H 1.092322 2.093200 0.000000 9 H 2.119107 1.086895 2.435960 0.000000 10 H 2.117969 1.088308 3.076223 1.849877 0.000000 11 H 2.134075 3.217769 2.546500 4.126831 3.539325 12 C 3.135806 3.802250 3.573672 4.604703 3.948015 13 C 4.398263 4.946405 4.901718 5.771923 4.891240 14 H 2.889906 3.313825 3.260369 3.933753 3.558316 15 H 5.079926 5.423874 5.590739 6.147870 5.297207 16 H 4.995992 5.659598 5.510569 6.569558 5.556333 11 12 13 14 15 11 H 0.000000 12 C 3.471057 0.000000 13 C 4.475529 1.333633 0.000000 14 H 3.884422 1.090377 2.094489 0.000000 15 H 5.443336 2.118831 1.086944 2.439372 0.000000 16 H 4.602445 2.119294 1.088711 3.077593 1.849299 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667654 0.907569 0.459047 2 6 0 0.714237 0.943271 -0.242366 3 1 0 -0.554504 0.491965 1.467849 4 1 0 0.574596 1.340025 -1.260198 5 1 0 1.366242 1.652431 0.282602 6 6 0 -1.706234 0.129556 -0.303034 7 6 0 -2.350144 -0.948820 0.145888 8 1 0 -1.928963 0.498066 -1.306906 9 1 0 -3.093855 -1.464738 -0.455830 10 1 0 -2.161003 -1.354669 1.137819 11 1 0 -1.012252 1.945715 0.576871 12 6 0 1.384229 -0.401655 -0.314739 13 6 0 2.588938 -0.682437 0.183673 14 1 0 0.814649 -1.190770 -0.806468 15 1 0 3.024729 -1.675112 0.105393 16 1 0 3.190131 0.072186 0.688055 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1217615 1.8534234 1.6086792 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6600969057 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Physical Comp\6-31 G\Frequency\Frequency analysis of hexadiene (Gauch 3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000353 0.000073 0.000083 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611326036 A.U. after 8 cycles NFock= 8 Conv=0.38D-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 0.000022683 0.000002229 -0.000021698 2 6 -0.000021667 0.000003798 0.000007533 3 1 -0.000004916 0.000001000 0.000008723 4 1 0.000013452 0.000000768 -0.000003601 5 1 -0.000007762 0.000007055 -0.000000942 6 6 -0.000001318 -0.000000995 -0.000004421 7 6 -0.000003531 -0.000009134 0.000004373 8 1 0.000001190 0.000000574 0.000001776 9 1 -0.000003526 0.000004955 0.000001293 10 1 0.000005752 0.000005739 -0.000003060 11 1 -0.000006303 -0.000003885 0.000010819 12 6 0.000019263 -0.000010057 0.000007578 13 6 -0.000004069 0.000004493 -0.000004019 14 1 -0.000008211 -0.000001748 0.000000488 15 1 0.000003538 -0.000001347 -0.000005563 16 1 -0.000004575 -0.000003444 0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022683 RMS 0.000008033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013498 RMS 0.000005345 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.53D-07 DEPred=-1.58D-07 R= 9.67D-01 Trust test= 9.67D-01 RLast= 1.01D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00229 0.00259 0.00706 0.01644 0.01710 Eigenvalues --- 0.02965 0.02966 0.02997 0.03353 0.03971 Eigenvalues --- 0.04019 0.05394 0.05521 0.09479 0.09851 Eigenvalues --- 0.12923 0.13692 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16020 0.16216 0.21908 0.21977 Eigenvalues --- 0.21998 0.22332 0.27741 0.31914 0.32448 Eigenvalues --- 0.33532 0.33673 0.34005 0.34073 0.34553 Eigenvalues --- 0.34858 0.34991 0.35109 0.35175 0.35298 Eigenvalues --- 0.58612 0.58828 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-5.31062570D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.04100 -0.00549 -0.03551 Iteration 1 RMS(Cart)= 0.00042417 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92930 -0.00001 0.00000 -0.00004 -0.00004 2.92926 R2 2.07286 0.00001 0.00000 0.00002 0.00002 2.07288 R3 2.84385 0.00000 0.00000 0.00000 0.00000 2.84385 R4 2.07902 0.00000 0.00000 0.00000 0.00000 2.07902 R5 2.08118 0.00000 0.00000 0.00001 0.00001 2.08119 R6 2.07320 0.00000 0.00000 0.00000 0.00000 2.07320 R7 2.84274 0.00001 -0.00001 0.00004 0.00003 2.84277 R8 2.52053 0.00000 0.00000 0.00000 0.00000 2.52053 R9 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 R10 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R11 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05660 R12 2.52020 -0.00001 0.00000 -0.00001 -0.00001 2.52019 R13 2.06051 0.00001 0.00000 0.00001 0.00001 2.06053 R14 2.05403 0.00000 0.00000 0.00001 0.00001 2.05403 R15 2.05736 0.00000 0.00000 -0.00001 -0.00001 2.05735 A1 1.91019 0.00000 0.00001 0.00002 0.00003 1.91021 A2 1.98013 0.00001 -0.00002 0.00006 0.00005 1.98018 A3 1.88174 0.00000 -0.00001 0.00006 0.00006 1.88180 A4 1.91881 -0.00001 0.00001 -0.00004 -0.00003 1.91878 A5 1.86643 0.00000 0.00001 -0.00009 -0.00008 1.86634 A6 1.90277 -0.00001 0.00000 -0.00003 -0.00002 1.90275 A7 1.88962 0.00001 -0.00002 0.00009 0.00007 1.88969 A8 1.90517 -0.00001 0.00001 -0.00005 -0.00003 1.90513 A9 1.98038 0.00000 0.00000 0.00001 0.00002 1.98039 A10 1.85951 0.00000 0.00000 -0.00006 -0.00006 1.85945 A11 1.91144 -0.00001 0.00001 -0.00005 -0.00004 1.91140 A12 1.91372 0.00001 -0.00001 0.00006 0.00005 1.91377 A13 2.19040 -0.00001 0.00002 -0.00004 -0.00002 2.19037 A14 2.01718 0.00000 -0.00001 0.00001 0.00001 2.01718 A15 2.07560 0.00001 -0.00001 0.00003 0.00002 2.07562 A16 2.12677 0.00000 0.00000 0.00002 0.00001 2.12678 A17 2.12277 -0.00001 0.00001 -0.00005 -0.00004 2.12273 A18 2.03364 0.00001 -0.00001 0.00003 0.00003 2.03366 A19 2.18044 0.00001 0.00000 0.00003 0.00003 2.18047 A20 2.02203 -0.00001 0.00001 -0.00004 -0.00004 2.02199 A21 2.08064 0.00000 0.00000 0.00001 0.00001 2.08065 A22 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A23 2.12473 0.00000 0.00000 -0.00001 0.00000 2.12472 A24 2.03196 0.00000 0.00000 0.00000 0.00000 2.03196 D1 3.11788 0.00000 -0.00001 -0.00014 -0.00015 3.11773 D2 -1.14771 0.00000 -0.00001 -0.00019 -0.00020 -1.14791 D3 0.99219 0.00000 -0.00001 -0.00014 -0.00015 0.99204 D4 0.96782 0.00000 -0.00001 -0.00015 -0.00017 0.96766 D5 2.98543 0.00000 -0.00001 -0.00021 -0.00022 2.98521 D6 -1.15786 0.00000 -0.00001 -0.00016 -0.00017 -1.15803 D7 -1.14116 0.00000 0.00000 -0.00020 -0.00020 -1.14136 D8 0.87645 0.00000 0.00000 -0.00026 -0.00026 0.87619 D9 3.01634 0.00000 0.00000 -0.00021 -0.00021 3.01614 D10 2.08935 0.00000 0.00019 0.00026 0.00045 2.08980 D11 -1.04732 0.00000 0.00017 0.00006 0.00023 -1.04709 D12 -0.05596 0.00000 0.00018 0.00022 0.00040 -0.05555 D13 3.09056 -0.00001 0.00017 0.00001 0.00018 3.09074 D14 -2.09675 0.00001 0.00017 0.00037 0.00053 -2.09621 D15 1.04977 0.00001 0.00015 0.00016 0.00031 1.05008 D16 -2.13685 0.00000 -0.00021 -0.00038 -0.00059 -2.13744 D17 0.99144 0.00000 -0.00020 -0.00026 -0.00046 0.99097 D18 2.03286 -0.00001 -0.00020 -0.00046 -0.00066 2.03220 D19 -1.12204 -0.00001 -0.00019 -0.00034 -0.00053 -1.12257 D20 -0.00169 0.00000 -0.00020 -0.00039 -0.00059 -0.00228 D21 3.12660 0.00000 -0.00019 -0.00027 -0.00046 3.12614 D22 3.13843 -0.00001 -0.00001 -0.00029 -0.00030 3.13813 D23 0.00273 0.00000 0.00000 -0.00014 -0.00014 0.00259 D24 -0.00823 0.00000 0.00000 -0.00008 -0.00007 -0.00831 D25 3.13925 0.00000 0.00001 0.00007 0.00008 3.13933 D26 3.13833 0.00001 0.00000 0.00022 0.00022 3.13856 D27 -0.00700 0.00000 0.00001 0.00017 0.00017 -0.00683 D28 0.01046 0.00000 -0.00001 0.00010 0.00009 0.01055 D29 -3.13488 0.00000 0.00000 0.00005 0.00004 -3.13483 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001210 0.000006 NO RMS Displacement 0.000424 0.000004 NO Predicted change in Energy=-1.160652D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667861 0.906382 0.460621 2 6 0 0.713899 0.943714 -0.240918 3 1 0 -0.554439 0.489239 1.468767 4 1 0 0.574014 1.341860 -1.258178 5 1 0 1.365609 1.652461 0.284971 6 6 0 -1.706303 0.129197 -0.302494 7 6 0 -2.350083 -0.949825 0.145061 8 1 0 -1.929187 0.499067 -1.305831 9 1 0 -3.093900 -1.464940 -0.457211 10 1 0 -2.160800 -1.356929 1.136446 11 1 0 -1.012868 1.944192 0.580199 12 6 0 1.384518 -0.400808 -0.315317 13 6 0 2.589690 -0.681610 0.181949 14 1 0 0.815021 -1.189577 -0.807713 15 1 0 3.025987 -1.673936 0.102019 16 1 0 3.190794 0.072658 0.686958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550100 0.000000 3 H 1.096919 2.176752 0.000000 4 H 2.164754 1.101320 3.071904 0.000000 5 H 2.173129 1.097091 2.537921 1.761932 0.000000 6 C 1.504899 2.554331 2.143312 2.753857 3.478806 7 C 2.524866 3.622492 2.654702 3.971302 4.538483 8 H 2.208439 2.884034 3.096519 2.641701 3.836229 9 H 3.514434 4.510846 3.738593 4.687565 5.491470 10 H 2.794312 3.931155 2.469650 4.527349 4.713491 11 H 1.100172 2.157988 1.765389 2.502125 2.414420 12 C 2.554033 1.504329 2.781131 2.140747 2.139303 13 C 3.634696 2.517755 3.593374 3.198647 2.637589 14 H 2.863678 2.209618 3.142643 2.582474 3.094234 15 H 4.520082 3.509337 4.400769 4.117928 3.722263 16 H 3.954181 2.784727 3.848576 3.498852 2.447176 6 7 8 9 10 6 C 0.000000 7 C 1.333808 0.000000 8 H 1.092322 2.093210 0.000000 9 H 2.119112 1.086895 2.435988 0.000000 10 H 2.117943 1.088303 3.076212 1.849887 0.000000 11 H 2.134059 3.217580 2.546593 4.126632 3.539005 12 C 3.135959 3.802710 3.573728 4.605294 3.948551 13 C 4.398596 4.947187 4.901810 5.772810 4.892267 14 H 2.889893 3.314082 3.260416 3.934252 3.558549 15 H 5.080303 5.424787 5.590861 6.148937 5.298423 16 H 4.996376 5.660427 5.510648 6.570442 5.557456 11 12 13 14 15 11 H 0.000000 12 C 3.471085 0.000000 13 C 4.475697 1.333628 0.000000 14 H 3.884325 1.090383 2.094496 0.000000 15 H 5.443515 2.118830 1.086947 2.439382 0.000000 16 H 4.602696 2.119283 1.088705 3.077593 1.849298 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667683 0.907446 0.458958 2 6 0 0.714259 0.943130 -0.242306 3 1 0 -0.554669 0.491836 1.467783 4 1 0 0.574777 1.339739 -1.260221 5 1 0 1.366127 1.652439 0.282629 6 6 0 -1.706252 0.129482 -0.303189 7 6 0 -2.350570 -0.948581 0.145899 8 1 0 -1.928748 0.497871 -1.307158 9 1 0 -3.094449 -1.464342 -0.455746 10 1 0 -2.161688 -1.354209 1.137964 11 1 0 -1.012305 1.945579 0.576830 12 6 0 1.384359 -0.401775 -0.314440 13 6 0 2.589301 -0.682278 0.183554 14 1 0 0.814666 -1.191086 -0.805739 15 1 0 3.025220 -1.674902 0.105281 16 1 0 3.190585 0.072539 0.687526 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1238712 1.8530133 1.6084359 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6565106893 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Physical Comp\6-31 G\Frequency\Frequency analysis of hexadiene (Gauch 3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000038 0.000008 0.000008 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611326048 A.U. after 7 cycles NFock= 7 Conv=0.28D-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 0.000017734 -0.000003996 -0.000014554 2 6 -0.000014448 0.000003110 0.000012132 3 1 -0.000001430 0.000000345 0.000003817 4 1 0.000006052 -0.000001401 -0.000001528 5 1 -0.000000400 0.000002646 -0.000000332 6 6 -0.000007893 0.000005444 -0.000000871 7 6 -0.000006383 -0.000003328 0.000003957 8 1 0.000002184 -0.000000858 0.000000701 9 1 0.000001609 0.000000300 -0.000000832 10 1 0.000004839 0.000001352 -0.000001257 11 1 -0.000004183 -0.000001223 0.000003310 12 6 0.000009915 -0.000003078 -0.000000016 13 6 -0.000001420 0.000001289 -0.000003805 14 1 -0.000004930 0.000000673 -0.000000324 15 1 0.000000080 -0.000000518 -0.000000802 16 1 -0.000001326 -0.000000758 0.000000403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017734 RMS 0.000005310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009753 RMS 0.000002981 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.23D-08 DEPred=-1.16D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.80D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00225 0.00253 0.00697 0.01642 0.01808 Eigenvalues --- 0.02964 0.02965 0.03059 0.03502 0.03978 Eigenvalues --- 0.04148 0.05249 0.05420 0.09366 0.09625 Eigenvalues --- 0.12666 0.12967 0.15658 0.15997 0.16000 Eigenvalues --- 0.16000 0.16002 0.16064 0.21274 0.21956 Eigenvalues --- 0.22012 0.22040 0.27413 0.31815 0.32387 Eigenvalues --- 0.33531 0.33679 0.33982 0.34028 0.34552 Eigenvalues --- 0.34831 0.34988 0.35069 0.35172 0.35220 Eigenvalues --- 0.58589 0.58735 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.66969735D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.28790 -0.20219 -0.22787 0.14216 Iteration 1 RMS(Cart)= 0.00014607 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92926 -0.00001 -0.00001 -0.00005 -0.00005 2.92921 R2 2.07288 0.00000 0.00001 0.00001 0.00001 2.07289 R3 2.84385 0.00000 -0.00001 0.00002 0.00001 2.84386 R4 2.07902 0.00000 0.00000 0.00001 0.00000 2.07903 R5 2.08119 0.00000 0.00000 0.00000 0.00000 2.08120 R6 2.07320 0.00000 0.00000 0.00000 0.00000 2.07320 R7 2.84277 0.00000 0.00002 -0.00001 0.00001 2.84278 R8 2.52053 0.00000 0.00000 0.00001 0.00000 2.52054 R9 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 R10 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R11 2.05660 0.00000 -0.00001 0.00000 0.00000 2.05659 R12 2.52019 0.00000 -0.00001 0.00000 -0.00001 2.52018 R13 2.06053 0.00000 0.00001 0.00000 0.00001 2.06053 R14 2.05403 0.00000 0.00000 0.00000 0.00000 2.05403 R15 2.05735 0.00000 -0.00001 0.00000 0.00000 2.05735 A1 1.91021 0.00000 0.00002 -0.00002 0.00000 1.91021 A2 1.98018 0.00001 0.00002 0.00005 0.00007 1.98025 A3 1.88180 0.00000 0.00004 0.00000 0.00004 1.88184 A4 1.91878 0.00000 -0.00003 0.00000 -0.00003 1.91875 A5 1.86634 0.00000 -0.00004 -0.00002 -0.00006 1.86628 A6 1.90275 -0.00001 -0.00002 -0.00001 -0.00003 1.90271 A7 1.88969 0.00001 0.00004 0.00001 0.00005 1.88974 A8 1.90513 0.00000 -0.00002 0.00003 0.00001 1.90514 A9 1.98039 0.00000 0.00000 0.00000 0.00000 1.98039 A10 1.85945 0.00000 -0.00003 0.00000 -0.00003 1.85942 A11 1.91140 0.00000 -0.00003 -0.00004 -0.00007 1.91133 A12 1.91377 0.00000 0.00004 0.00000 0.00004 1.91380 A13 2.19037 -0.00001 -0.00002 -0.00002 -0.00004 2.19034 A14 2.01718 0.00000 0.00000 0.00001 0.00001 2.01720 A15 2.07562 0.00000 0.00001 0.00001 0.00002 2.07565 A16 2.12678 0.00000 0.00001 0.00001 0.00001 2.12679 A17 2.12273 -0.00001 -0.00002 -0.00002 -0.00004 2.12269 A18 2.03366 0.00000 0.00001 0.00001 0.00003 2.03369 A19 2.18047 0.00000 0.00001 0.00001 0.00003 2.18050 A20 2.02199 -0.00001 -0.00001 -0.00004 -0.00005 2.02194 A21 2.08065 0.00000 0.00000 0.00002 0.00002 2.08067 A22 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A23 2.12472 0.00000 0.00000 0.00000 0.00000 2.12472 A24 2.03196 0.00000 0.00000 0.00000 0.00000 2.03196 D1 3.11773 0.00000 0.00002 0.00010 0.00012 3.11785 D2 -1.14791 0.00000 -0.00001 0.00012 0.00012 -1.14779 D3 0.99204 0.00000 0.00003 0.00014 0.00017 0.99221 D4 0.96766 0.00000 0.00003 0.00009 0.00011 0.96777 D5 2.98521 0.00000 0.00000 0.00011 0.00011 2.98532 D6 -1.15803 0.00000 0.00004 0.00012 0.00016 -1.15787 D7 -1.14136 0.00000 0.00001 0.00007 0.00008 -1.14128 D8 0.87619 0.00000 -0.00002 0.00009 0.00007 0.87626 D9 3.01614 0.00000 0.00002 0.00011 0.00013 3.01626 D10 2.08980 0.00000 0.00006 -0.00001 0.00005 2.08985 D11 -1.04709 0.00000 0.00007 0.00000 0.00007 -1.04702 D12 -0.05555 0.00000 0.00004 -0.00001 0.00003 -0.05553 D13 3.09074 0.00000 0.00005 -0.00001 0.00004 3.09078 D14 -2.09621 0.00000 0.00011 0.00001 0.00013 -2.09609 D15 1.05008 0.00000 0.00013 0.00002 0.00015 1.05023 D16 -2.13744 0.00000 -0.00015 -0.00013 -0.00028 -2.13772 D17 0.99097 0.00000 -0.00014 -0.00013 -0.00026 0.99071 D18 2.03220 0.00000 -0.00018 -0.00012 -0.00030 2.03190 D19 -1.12257 0.00000 -0.00016 -0.00012 -0.00028 -1.12285 D20 -0.00228 0.00000 -0.00014 -0.00010 -0.00024 -0.00252 D21 3.12614 0.00000 -0.00013 -0.00009 -0.00022 3.12592 D22 3.13813 0.00000 -0.00001 0.00002 0.00001 3.13814 D23 0.00259 0.00000 -0.00010 0.00004 -0.00006 0.00253 D24 -0.00831 0.00000 -0.00003 0.00002 -0.00001 -0.00832 D25 3.13933 0.00000 -0.00011 0.00003 -0.00008 3.13925 D26 3.13856 0.00000 0.00007 -0.00003 0.00004 3.13859 D27 -0.00683 0.00000 0.00008 -0.00001 0.00007 -0.00676 D28 0.01055 0.00000 0.00005 -0.00004 0.00001 0.01057 D29 -3.13483 0.00000 0.00006 -0.00002 0.00004 -3.13479 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000429 0.000006 NO RMS Displacement 0.000146 0.000004 NO Predicted change in Energy=-3.155176D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667901 0.906394 0.460564 2 6 0 0.713917 0.943750 -0.240797 3 1 0 -0.554575 0.489308 1.468753 4 1 0 0.574210 1.341947 -1.258064 5 1 0 1.365580 1.652464 0.285198 6 6 0 -1.706295 0.129149 -0.302565 7 6 0 -2.350108 -0.949816 0.145086 8 1 0 -1.929083 0.498901 -1.305966 9 1 0 -3.093885 -1.465018 -0.457158 10 1 0 -2.160818 -1.356795 1.136519 11 1 0 -1.012989 1.944183 0.580108 12 6 0 1.384505 -0.400793 -0.315253 13 6 0 2.589734 -0.681634 0.181843 14 1 0 0.814894 -1.189528 -0.807579 15 1 0 3.025994 -1.673971 0.101836 16 1 0 3.190912 0.072604 0.686805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550072 0.000000 3 H 1.096926 2.176730 0.000000 4 H 2.164770 1.101322 3.071918 0.000000 5 H 2.173113 1.097092 2.537860 1.761914 0.000000 6 C 1.504905 2.554372 2.143302 2.754008 3.478846 7 C 2.524848 3.622533 2.654639 3.971478 4.538483 8 H 2.208452 2.884081 3.096518 2.641874 3.836315 9 H 3.514428 4.510912 3.738531 4.687795 5.491504 10 H 2.794232 3.931107 2.469512 4.527428 4.713371 11 H 1.100174 2.157998 1.765359 2.502152 2.414469 12 C 2.554017 1.504337 2.781185 2.140704 2.139338 13 C 3.634791 2.517774 3.593595 3.198522 2.637660 14 H 2.863522 2.209596 3.142551 2.582485 3.094243 15 H 4.520158 3.509354 4.400990 4.117807 3.722333 16 H 3.954343 2.784752 3.848865 3.498696 2.447260 6 7 8 9 10 6 C 0.000000 7 C 1.333811 0.000000 8 H 1.092320 2.093226 0.000000 9 H 2.119121 1.086893 2.436025 0.000000 10 H 2.117919 1.088302 3.076205 1.849901 0.000000 11 H 2.134042 3.217508 2.546633 4.126584 3.538864 12 C 3.135928 3.802718 3.573629 4.605289 3.948530 13 C 4.398623 4.947252 4.901729 5.772828 4.892340 14 H 2.889696 3.313950 3.260152 3.934113 3.558420 15 H 5.080290 5.424826 5.590713 6.148907 5.298508 16 H 4.996467 5.660538 5.510645 6.570510 5.557556 11 12 13 14 15 11 H 0.000000 12 C 3.471104 0.000000 13 C 4.475840 1.333624 0.000000 14 H 3.884196 1.090387 2.094510 0.000000 15 H 5.443635 2.118828 1.086948 2.439403 0.000000 16 H 4.602931 2.119276 1.088704 3.077600 1.849299 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667724 0.907478 0.458862 2 6 0 0.714282 0.943154 -0.242216 3 1 0 -0.554816 0.491966 1.467747 4 1 0 0.574988 1.339773 -1.260155 5 1 0 1.366100 1.652451 0.282803 6 6 0 -1.706241 0.129426 -0.303277 7 6 0 -2.350597 -0.948561 0.145946 8 1 0 -1.928632 0.497656 -1.307325 9 1 0 -3.094433 -1.464430 -0.455655 10 1 0 -2.161716 -1.354023 1.138078 11 1 0 -1.012425 1.945596 0.576653 12 6 0 1.384349 -0.401776 -0.314346 13 6 0 2.589342 -0.682301 0.183500 14 1 0 0.814544 -1.191072 -0.805547 15 1 0 3.025224 -1.674940 0.105194 16 1 0 3.190698 0.072505 0.687399 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1239751 1.8529923 1.6084050 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6563180629 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Physical Comp\6-31 G\Frequency\Frequency analysis of hexadiene (Gauch 3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 0.000004 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611326051 A.U. after 6 cycles NFock= 6 Conv=0.32D-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 0.000004455 -0.000001397 -0.000000515 2 6 -0.000004843 0.000000717 0.000001945 3 1 -0.000000467 -0.000000693 0.000000192 4 1 0.000000291 0.000000596 -0.000000639 5 1 0.000000136 -0.000000329 0.000000501 6 6 -0.000001728 0.000001346 -0.000000795 7 6 -0.000000403 -0.000000401 0.000000581 8 1 -0.000000134 0.000000342 0.000000656 9 1 0.000000404 0.000000132 -0.000000229 10 1 0.000000693 -0.000000224 -0.000000057 11 1 -0.000000358 0.000000570 0.000000050 12 6 0.000002691 -0.000000944 0.000000327 13 6 -0.000000325 -0.000000771 -0.000001005 14 1 -0.000000441 0.000000787 -0.000000224 15 1 -0.000000094 0.000000172 -0.000000677 16 1 0.000000123 0.000000097 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004843 RMS 0.000001216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002702 RMS 0.000000638 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.91D-09 DEPred=-3.16D-09 R= 9.23D-01 Trust test= 9.23D-01 RLast= 8.12D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 Eigenvalues --- 0.00237 0.00259 0.00665 0.01641 0.01814 Eigenvalues --- 0.02964 0.02966 0.03081 0.03500 0.03980 Eigenvalues --- 0.04177 0.05188 0.05423 0.08864 0.09628 Eigenvalues --- 0.12241 0.12971 0.15287 0.15998 0.16000 Eigenvalues --- 0.16001 0.16002 0.16081 0.20110 0.21955 Eigenvalues --- 0.22047 0.22096 0.27112 0.31767 0.32431 Eigenvalues --- 0.33532 0.33679 0.33999 0.34034 0.34545 Eigenvalues --- 0.34842 0.34991 0.35096 0.35170 0.35290 Eigenvalues --- 0.58543 0.58740 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-7.45992113D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.07923 -0.06981 -0.02352 0.01067 0.00343 Iteration 1 RMS(Cart)= 0.00003729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92921 0.00000 0.00000 -0.00001 -0.00001 2.92920 R2 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 R3 2.84386 0.00000 0.00000 0.00000 0.00000 2.84386 R4 2.07903 0.00000 0.00000 0.00000 0.00000 2.07903 R5 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 R6 2.07320 0.00000 0.00000 0.00000 0.00000 2.07320 R7 2.84278 0.00000 0.00000 0.00000 0.00001 2.84279 R8 2.52054 0.00000 0.00000 0.00000 0.00000 2.52054 R9 2.06419 0.00000 0.00000 0.00000 0.00000 2.06418 R10 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.52018 0.00000 0.00000 0.00000 0.00000 2.52018 R13 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R14 2.05403 0.00000 0.00000 0.00000 0.00000 2.05403 R15 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 A1 1.91021 0.00000 0.00000 0.00000 0.00000 1.91021 A2 1.98025 0.00000 0.00001 0.00000 0.00001 1.98027 A3 1.88184 0.00000 0.00000 0.00000 0.00000 1.88184 A4 1.91875 0.00000 0.00000 0.00000 -0.00001 1.91875 A5 1.86628 0.00000 -0.00001 0.00001 0.00000 1.86628 A6 1.90271 0.00000 0.00000 -0.00001 -0.00001 1.90271 A7 1.88974 0.00000 0.00001 0.00000 0.00001 1.88975 A8 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A9 1.98039 0.00000 0.00000 0.00001 0.00001 1.98040 A10 1.85942 0.00000 0.00000 0.00000 0.00000 1.85942 A11 1.91133 0.00000 -0.00001 0.00000 0.00000 1.91132 A12 1.91380 0.00000 0.00001 -0.00001 -0.00001 1.91380 A13 2.19034 0.00000 -0.00001 0.00000 -0.00001 2.19032 A14 2.01720 0.00000 0.00000 0.00000 0.00001 2.01720 A15 2.07565 0.00000 0.00000 0.00000 0.00001 2.07565 A16 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A17 2.12269 0.00000 -0.00001 0.00000 -0.00001 2.12268 A18 2.03369 0.00000 0.00000 0.00000 0.00001 2.03370 A19 2.18050 0.00000 0.00000 0.00000 0.00001 2.18050 A20 2.02194 0.00000 -0.00001 0.00000 -0.00001 2.02193 A21 2.08067 0.00000 0.00000 0.00000 0.00000 2.08068 A22 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A23 2.12472 0.00000 0.00000 0.00000 0.00000 2.12472 A24 2.03196 0.00000 0.00000 0.00000 0.00000 2.03196 D1 3.11785 0.00000 0.00001 -0.00004 -0.00003 3.11782 D2 -1.14779 0.00000 0.00001 -0.00004 -0.00003 -1.14782 D3 0.99221 0.00000 0.00001 -0.00005 -0.00004 0.99217 D4 0.96777 0.00000 0.00001 -0.00004 -0.00003 0.96774 D5 2.98532 0.00000 0.00001 -0.00004 -0.00003 2.98529 D6 -1.15787 0.00000 0.00001 -0.00005 -0.00004 -1.15791 D7 -1.14128 0.00000 0.00000 -0.00003 -0.00003 -1.14131 D8 0.87626 0.00000 0.00000 -0.00003 -0.00003 0.87624 D9 3.01626 0.00000 0.00001 -0.00004 -0.00004 3.01623 D10 2.08985 0.00000 -0.00004 -0.00002 -0.00006 2.08979 D11 -1.04702 0.00000 -0.00004 -0.00001 -0.00005 -1.04707 D12 -0.05553 0.00000 -0.00004 -0.00003 -0.00007 -0.05560 D13 3.09078 0.00000 -0.00004 -0.00002 -0.00006 3.09073 D14 -2.09609 0.00000 -0.00003 -0.00003 -0.00006 -2.09614 D15 1.05023 0.00000 -0.00003 -0.00002 -0.00005 1.05018 D16 -2.13772 0.00000 0.00003 -0.00002 0.00001 -2.13772 D17 0.99071 0.00000 0.00003 -0.00002 0.00001 0.99072 D18 2.03190 0.00000 0.00002 -0.00003 -0.00001 2.03190 D19 -1.12285 0.00000 0.00002 -0.00003 -0.00001 -1.12285 D20 -0.00252 0.00000 0.00003 -0.00002 0.00000 -0.00252 D21 3.12592 0.00000 0.00003 -0.00003 0.00000 3.12592 D22 3.13814 0.00000 0.00000 0.00002 0.00002 3.13816 D23 0.00253 0.00000 0.00000 0.00000 0.00000 0.00252 D24 -0.00832 0.00000 0.00000 0.00000 0.00000 -0.00832 D25 3.13925 0.00000 0.00000 -0.00001 -0.00002 3.13924 D26 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D27 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D28 0.01057 0.00000 0.00000 0.00000 0.00000 0.01057 D29 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.510540D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667900 0.906394 0.460556 2 6 0 0.713909 0.943739 -0.240808 3 1 0 -0.554577 0.489296 1.468740 4 1 0 0.574210 1.341919 -1.258084 5 1 0 1.365571 1.652462 0.285177 6 6 0 -1.706323 0.129178 -0.302565 7 6 0 -2.350096 -0.949815 0.145075 8 1 0 -1.929157 0.498968 -1.305940 9 1 0 -3.093889 -1.465011 -0.457155 10 1 0 -2.160739 -1.356831 1.136480 11 1 0 -1.012973 1.944188 0.580113 12 6 0 1.384509 -0.400804 -0.315241 13 6 0 2.589737 -0.681635 0.181859 14 1 0 0.814896 -1.189543 -0.807557 15 1 0 3.026000 -1.673972 0.101866 16 1 0 3.190912 0.072611 0.686813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550065 0.000000 3 H 1.096927 2.176725 0.000000 4 H 2.164773 1.101323 3.071920 0.000000 5 H 2.173104 1.097093 2.537862 1.761915 0.000000 6 C 1.504906 2.554378 2.143298 2.754013 3.478846 7 C 2.524842 3.622510 2.654622 3.971456 4.538464 8 H 2.208455 2.884116 3.096517 2.641913 3.836331 9 H 3.514424 4.510899 3.738515 4.687781 5.491492 10 H 2.794214 3.931049 2.469482 4.527376 4.713324 11 H 1.100175 2.157993 1.765360 2.502168 2.414449 12 C 2.554018 1.504340 2.781172 2.140705 2.139337 13 C 3.634791 2.517781 3.593585 3.198524 2.637664 14 H 2.863520 2.209592 3.142529 2.582481 3.094238 15 H 4.520159 3.509359 4.400978 4.117807 3.722337 16 H 3.954341 2.784760 3.848860 3.498699 2.447266 6 7 8 9 10 6 C 0.000000 7 C 1.333811 0.000000 8 H 1.092319 2.093229 0.000000 9 H 2.119122 1.086893 2.436032 0.000000 10 H 2.117916 1.088302 3.076205 1.849904 0.000000 11 H 2.134037 3.217516 2.546615 4.126593 3.538875 12 C 3.135966 3.802706 3.573717 4.605292 3.948450 13 C 4.398661 4.947244 4.901813 5.772835 4.892260 14 H 2.889738 3.313933 3.260258 3.934115 3.558324 15 H 5.080334 5.424820 5.590811 6.148919 5.298420 16 H 4.996496 5.660530 5.510712 6.570514 5.557487 11 12 13 14 15 11 H 0.000000 12 C 3.471104 0.000000 13 C 4.475833 1.333623 0.000000 14 H 3.884200 1.090387 2.094511 0.000000 15 H 5.443630 2.118827 1.086948 2.439406 0.000000 16 H 4.602916 2.119275 1.088704 3.077601 1.849300 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667725 0.907467 0.458870 2 6 0 0.714268 0.943151 -0.242219 3 1 0 -0.554810 0.491931 1.467744 4 1 0 0.574972 1.339765 -1.260161 5 1 0 1.366082 1.652454 0.282795 6 6 0 -1.706270 0.129445 -0.303264 7 6 0 -2.350576 -0.948580 0.145938 8 1 0 -1.928716 0.497725 -1.307281 9 1 0 -3.094426 -1.464441 -0.455651 10 1 0 -2.161619 -1.354091 1.138035 11 1 0 -1.012418 1.945586 0.576690 12 6 0 1.384355 -0.401773 -0.314348 13 6 0 2.589353 -0.682287 0.183491 14 1 0 0.814551 -1.191071 -0.805545 15 1 0 3.025244 -1.674922 0.105184 16 1 0 3.190703 0.072526 0.687388 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1239926 1.8529899 1.6084016 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6562716799 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Physical Comp\6-31 G\Frequency\Frequency analysis of hexadiene (Gauch 3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000002 -0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611326051 A.U. after 5 cycles NFock= 5 Conv=0.29D-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 0.000000161 0.000000089 0.000000776 2 6 -0.000000307 0.000000213 0.000000386 3 1 -0.000000063 -0.000000349 -0.000000053 4 1 -0.000000123 0.000000312 0.000000390 5 1 0.000000307 -0.000000115 0.000000370 6 6 0.000000104 -0.000000184 -0.000000213 7 6 0.000000544 -0.000000347 -0.000000202 8 1 -0.000000382 0.000000494 0.000000525 9 1 -0.000000158 0.000000089 -0.000000050 10 1 -0.000000172 -0.000000243 -0.000000043 11 1 0.000000282 -0.000000001 0.000000344 12 6 -0.000000128 0.000000022 -0.000000335 13 6 -0.000000055 0.000000002 -0.000000494 14 1 -0.000000107 0.000000075 -0.000000390 15 1 -0.000000066 0.000000033 -0.000000704 16 1 0.000000159 -0.000000090 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000776 RMS 0.000000298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000445 RMS 0.000000145 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.13D-10 DEPred=-1.51D-10 R= 2.73D+00 Trust test= 2.73D+00 RLast= 1.76D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00240 0.00282 0.00519 0.01642 0.01817 Eigenvalues --- 0.02963 0.02966 0.03109 0.03688 0.03982 Eigenvalues --- 0.04243 0.05313 0.05436 0.08900 0.09689 Eigenvalues --- 0.12717 0.12997 0.15430 0.15998 0.16000 Eigenvalues --- 0.16001 0.16015 0.16080 0.20431 0.21966 Eigenvalues --- 0.22052 0.22421 0.26708 0.31685 0.32563 Eigenvalues --- 0.33590 0.33669 0.34001 0.34098 0.34535 Eigenvalues --- 0.34873 0.34990 0.35096 0.35182 0.35273 Eigenvalues --- 0.58511 0.58749 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.38327255D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.89117 0.14208 -0.04381 0.00677 0.00378 Iteration 1 RMS(Cart)= 0.00001664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92920 0.00000 0.00000 0.00000 0.00000 2.92920 R2 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 R3 2.84386 0.00000 0.00000 0.00000 0.00000 2.84386 R4 2.07903 0.00000 0.00000 0.00000 0.00000 2.07903 R5 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 R6 2.07320 0.00000 0.00000 0.00000 0.00000 2.07320 R7 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R8 2.52054 0.00000 0.00000 0.00000 0.00000 2.52054 R9 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R10 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.52018 0.00000 0.00000 0.00000 0.00000 2.52018 R13 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R14 2.05403 0.00000 0.00000 0.00000 0.00000 2.05403 R15 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 A1 1.91021 0.00000 0.00000 0.00000 0.00000 1.91021 A2 1.98027 0.00000 0.00000 0.00000 0.00000 1.98027 A3 1.88184 0.00000 0.00000 0.00000 0.00000 1.88184 A4 1.91875 0.00000 0.00000 0.00000 0.00000 1.91875 A5 1.86628 0.00000 0.00000 0.00000 0.00000 1.86629 A6 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A7 1.88975 0.00000 0.00000 0.00000 0.00000 1.88975 A8 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A9 1.98040 0.00000 0.00000 0.00000 0.00000 1.98040 A10 1.85942 0.00000 0.00000 0.00000 0.00000 1.85942 A11 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A12 1.91380 0.00000 0.00000 0.00000 0.00000 1.91380 A13 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A14 2.01720 0.00000 0.00000 0.00000 0.00000 2.01720 A15 2.07565 0.00000 0.00000 0.00000 0.00000 2.07565 A16 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A17 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A18 2.03370 0.00000 0.00000 0.00000 0.00000 2.03370 A19 2.18050 0.00000 0.00000 0.00000 0.00000 2.18050 A20 2.02193 0.00000 0.00000 0.00000 0.00000 2.02193 A21 2.08068 0.00000 0.00000 0.00000 0.00000 2.08068 A22 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A23 2.12472 0.00000 0.00000 0.00000 0.00000 2.12472 A24 2.03196 0.00000 0.00000 0.00000 0.00000 2.03196 D1 3.11782 0.00000 0.00001 0.00001 0.00002 3.11783 D2 -1.14782 0.00000 0.00001 0.00001 0.00002 -1.14780 D3 0.99217 0.00000 0.00001 0.00001 0.00002 0.99219 D4 0.96774 0.00000 0.00001 0.00001 0.00002 0.96776 D5 2.98529 0.00000 0.00001 0.00001 0.00002 2.98531 D6 -1.15791 0.00000 0.00001 0.00001 0.00002 -1.15789 D7 -1.14131 0.00000 0.00001 0.00001 0.00002 -1.14130 D8 0.87624 0.00000 0.00001 0.00001 0.00002 0.87625 D9 3.01623 0.00000 0.00001 0.00001 0.00002 3.01625 D10 2.08979 0.00000 -0.00001 -0.00002 -0.00002 2.08976 D11 -1.04707 0.00000 -0.00001 -0.00002 -0.00002 -1.04710 D12 -0.05560 0.00000 -0.00001 -0.00002 -0.00002 -0.05562 D13 3.09073 0.00000 0.00000 -0.00002 -0.00002 3.09071 D14 -2.09614 0.00000 0.00000 -0.00002 -0.00002 -2.09617 D15 1.05018 0.00000 0.00000 -0.00002 -0.00002 1.05016 D16 -2.13772 0.00000 0.00001 -0.00002 -0.00001 -2.13773 D17 0.99072 0.00000 0.00001 -0.00002 -0.00001 0.99071 D18 2.03190 0.00000 0.00001 -0.00002 -0.00001 2.03189 D19 -1.12285 0.00000 0.00001 -0.00002 -0.00001 -1.12286 D20 -0.00252 0.00000 0.00001 -0.00002 -0.00001 -0.00253 D21 3.12592 0.00000 0.00001 -0.00001 -0.00001 3.12591 D22 3.13816 0.00000 0.00000 0.00000 0.00000 3.13815 D23 0.00252 0.00000 0.00000 0.00000 0.00000 0.00253 D24 -0.00832 0.00000 0.00000 0.00000 0.00000 -0.00832 D25 3.13924 0.00000 0.00000 0.00001 0.00001 3.13924 D26 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D27 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D28 0.01057 0.00000 0.00000 0.00000 0.00000 0.01057 D29 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.033220D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667903 0.906406 0.460553 2 6 0 0.713909 0.943745 -0.240802 3 1 0 -0.554587 0.489318 1.468742 4 1 0 0.574219 1.341930 -1.258077 5 1 0 1.365575 1.652460 0.285189 6 6 0 -1.706320 0.129178 -0.302567 7 6 0 -2.350076 -0.949825 0.145075 8 1 0 -1.929165 0.498969 -1.305939 9 1 0 -3.093866 -1.465029 -0.457152 10 1 0 -2.160710 -1.356838 1.136479 11 1 0 -1.012979 1.944201 0.580096 12 6 0 1.384499 -0.400803 -0.315240 13 6 0 2.589726 -0.681644 0.181858 14 1 0 0.814880 -1.189537 -0.807557 15 1 0 3.025981 -1.673984 0.101861 16 1 0 3.190908 0.072597 0.686811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550064 0.000000 3 H 1.096927 2.176725 0.000000 4 H 2.164772 1.101323 3.071920 0.000000 5 H 2.173104 1.097093 2.537857 1.761915 0.000000 6 C 1.504906 2.554377 2.143297 2.754020 3.478848 7 C 2.524841 3.622501 2.654619 3.971458 4.538455 8 H 2.208456 2.884126 3.096516 2.641932 3.836345 9 H 3.514425 4.510893 3.738512 4.687787 5.491486 10 H 2.794212 3.931033 2.469478 4.527371 4.713306 11 H 1.100175 2.157992 1.765361 2.502160 2.414456 12 C 2.554017 1.504340 2.781180 2.140704 2.139337 13 C 3.634794 2.517781 3.593596 3.198521 2.637664 14 H 2.863517 2.209592 3.142536 2.582482 3.094238 15 H 4.520161 3.509359 4.400990 4.117804 3.722337 16 H 3.954346 2.784760 3.848871 3.498694 2.447266 6 7 8 9 10 6 C 0.000000 7 C 1.333811 0.000000 8 H 1.092319 2.093230 0.000000 9 H 2.119122 1.086893 2.436033 0.000000 10 H 2.117916 1.088302 3.076205 1.849904 0.000000 11 H 2.134039 3.217523 2.546609 4.126599 3.538885 12 C 3.135953 3.802678 3.573716 4.605266 3.948417 13 C 4.398649 4.947213 4.901813 5.772803 4.892222 14 H 2.889719 3.313897 3.260249 3.934079 3.558287 15 H 5.080318 5.424782 5.590805 6.148877 5.298376 16 H 4.996489 5.660505 5.510716 6.570489 5.557454 11 12 13 14 15 11 H 0.000000 12 C 3.471104 0.000000 13 C 4.475839 1.333623 0.000000 14 H 3.884194 1.090387 2.094511 0.000000 15 H 5.443635 2.118827 1.086948 2.439406 0.000000 16 H 4.602928 2.119275 1.088704 3.077601 1.849300 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667729 0.907478 0.458865 2 6 0 0.714267 0.943157 -0.242215 3 1 0 -0.554820 0.491953 1.467745 4 1 0 0.574978 1.339775 -1.260156 5 1 0 1.366084 1.652454 0.282804 6 6 0 -1.706267 0.129443 -0.303265 7 6 0 -2.350555 -0.948593 0.145940 8 1 0 -1.928725 0.497722 -1.307279 9 1 0 -3.094403 -1.464463 -0.455644 10 1 0 -2.161588 -1.354099 1.138037 11 1 0 -1.012425 1.945598 0.576671 12 6 0 1.384346 -0.401771 -0.314347 13 6 0 2.589343 -0.682293 0.183489 14 1 0 0.814536 -1.191065 -0.805544 15 1 0 3.025228 -1.674930 0.105179 16 1 0 3.190699 0.072516 0.687385 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1239103 1.8530079 1.6084099 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6564278090 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Physical Comp\6-31 G\Frequency\Frequency analysis of hexadiene (Gauch 3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611326051 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000274 0.000000074 0.000000744 2 6 0.000000366 -0.000000119 -0.000000068 3 1 0.000000115 -0.000000341 0.000000102 4 1 -0.000000181 0.000000355 0.000000396 5 1 0.000000095 -0.000000115 0.000000330 6 6 -0.000000098 0.000000010 0.000000150 7 6 0.000000222 0.000000045 -0.000000134 8 1 -0.000000249 0.000000381 0.000000318 9 1 -0.000000027 0.000000037 -0.000000100 10 1 -0.000000045 -0.000000332 -0.000000152 11 1 0.000000194 -0.000000227 0.000000464 12 6 -0.000000383 0.000000175 -0.000000345 13 6 0.000000129 0.000000086 -0.000000444 14 1 0.000000013 0.000000183 -0.000000282 15 1 0.000000020 -0.000000033 -0.000000724 16 1 0.000000103 -0.000000179 -0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000744 RMS 0.000000270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000096 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.75D-12 DEPred=-2.03D-11 R= 2.33D-01 Trust test= 2.33D-01 RLast= 8.07D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00250 0.00331 0.00354 0.01645 0.01825 Eigenvalues --- 0.02963 0.02966 0.03058 0.03763 0.04058 Eigenvalues --- 0.04315 0.05168 0.05444 0.09086 0.09632 Eigenvalues --- 0.12337 0.13079 0.15582 0.15996 0.16000 Eigenvalues --- 0.16003 0.16022 0.16066 0.20965 0.21877 Eigenvalues --- 0.22055 0.22668 0.27980 0.31597 0.32589 Eigenvalues --- 0.33605 0.33825 0.34003 0.34046 0.34555 Eigenvalues --- 0.34945 0.34997 0.35091 0.35184 0.35277 Eigenvalues --- 0.58706 0.58787 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.89342263D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.25354 -0.21403 -0.05441 0.01623 -0.00133 Iteration 1 RMS(Cart)= 0.00000954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92920 0.00000 0.00000 0.00000 0.00000 2.92920 R2 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 R3 2.84386 0.00000 0.00000 0.00000 0.00000 2.84386 R4 2.07903 0.00000 0.00000 0.00000 0.00000 2.07903 R5 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 R6 2.07320 0.00000 0.00000 0.00000 0.00000 2.07321 R7 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R8 2.52054 0.00000 0.00000 0.00000 0.00000 2.52054 R9 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R10 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.52018 0.00000 0.00000 0.00000 0.00000 2.52018 R13 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R14 2.05403 0.00000 0.00000 0.00000 0.00000 2.05403 R15 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 A1 1.91021 0.00000 0.00000 0.00000 0.00000 1.91021 A2 1.98027 0.00000 0.00000 0.00000 0.00000 1.98026 A3 1.88184 0.00000 0.00000 0.00000 0.00000 1.88184 A4 1.91875 0.00000 0.00000 0.00000 0.00000 1.91875 A5 1.86629 0.00000 0.00000 0.00000 0.00000 1.86629 A6 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A7 1.88975 0.00000 0.00000 0.00000 0.00000 1.88975 A8 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A9 1.98040 0.00000 0.00000 0.00000 0.00000 1.98040 A10 1.85942 0.00000 0.00000 0.00000 0.00000 1.85942 A11 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A12 1.91380 0.00000 0.00000 0.00000 0.00000 1.91380 A13 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A14 2.01720 0.00000 0.00000 0.00000 0.00000 2.01720 A15 2.07565 0.00000 0.00000 0.00000 0.00000 2.07565 A16 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A17 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A18 2.03370 0.00000 0.00000 0.00000 0.00000 2.03370 A19 2.18050 0.00000 0.00000 0.00000 0.00000 2.18050 A20 2.02193 0.00000 0.00000 0.00000 0.00000 2.02193 A21 2.08068 0.00000 0.00000 0.00000 0.00000 2.08068 A22 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A23 2.12472 0.00000 0.00000 0.00000 0.00000 2.12472 A24 2.03196 0.00000 0.00000 0.00000 0.00000 2.03196 D1 3.11783 0.00000 0.00000 0.00000 0.00000 3.11783 D2 -1.14780 0.00000 0.00000 0.00000 0.00000 -1.14780 D3 0.99219 0.00000 0.00000 0.00000 0.00000 0.99219 D4 0.96776 0.00000 0.00000 0.00000 0.00000 0.96775 D5 2.98531 0.00000 0.00000 0.00000 0.00000 2.98530 D6 -1.15789 0.00000 0.00000 0.00000 0.00000 -1.15789 D7 -1.14130 0.00000 0.00000 0.00000 0.00000 -1.14130 D8 0.87625 0.00000 0.00000 0.00000 0.00000 0.87625 D9 3.01625 0.00000 0.00000 0.00000 0.00000 3.01624 D10 2.08976 0.00000 -0.00001 -0.00001 -0.00001 2.08975 D11 -1.04710 0.00000 -0.00001 0.00000 -0.00001 -1.04711 D12 -0.05562 0.00000 -0.00001 -0.00001 -0.00001 -0.05563 D13 3.09071 0.00000 -0.00001 0.00000 -0.00001 3.09069 D14 -2.09617 0.00000 -0.00001 -0.00001 -0.00002 -2.09618 D15 1.05016 0.00000 -0.00001 0.00000 -0.00001 1.05014 D16 -2.13773 0.00000 0.00000 -0.00002 -0.00001 -2.13774 D17 0.99071 0.00000 0.00000 -0.00001 -0.00001 0.99070 D18 2.03189 0.00000 0.00000 -0.00001 -0.00001 2.03187 D19 -1.12286 0.00000 0.00000 -0.00001 -0.00001 -1.12287 D20 -0.00253 0.00000 0.00000 -0.00001 -0.00001 -0.00254 D21 3.12591 0.00000 0.00000 -0.00001 -0.00001 3.12590 D22 3.13815 0.00000 0.00000 0.00000 0.00000 3.13816 D23 0.00253 0.00000 0.00000 0.00000 0.00000 0.00253 D24 -0.00832 0.00000 0.00000 0.00000 0.00000 -0.00832 D25 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D26 3.13859 0.00000 0.00000 0.00000 0.00000 3.13860 D27 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D28 0.01057 0.00000 0.00000 0.00000 0.00000 0.01057 D29 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.523362D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667905 0.906409 0.460555 2 6 0 0.713908 0.943742 -0.240800 3 1 0 -0.554593 0.489322 1.468744 4 1 0 0.574219 1.341924 -1.258075 5 1 0 1.365576 1.652458 0.285190 6 6 0 -1.706323 0.129183 -0.302566 7 6 0 -2.350072 -0.949826 0.145069 8 1 0 -1.929174 0.498980 -1.305935 9 1 0 -3.093862 -1.465029 -0.457159 10 1 0 -2.160704 -1.356845 1.136470 11 1 0 -1.012976 1.944205 0.580094 12 6 0 1.384496 -0.400807 -0.315232 13 6 0 2.589729 -0.681643 0.181855 14 1 0 0.814873 -1.189546 -0.807536 15 1 0 3.025984 -1.673983 0.101862 16 1 0 3.190916 0.072602 0.686795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550065 0.000000 3 H 1.096926 2.176725 0.000000 4 H 2.164771 1.101323 3.071920 0.000000 5 H 2.173105 1.097093 2.537860 1.761915 0.000000 6 C 1.504907 2.554377 2.143297 2.754017 3.478848 7 C 2.524842 3.622495 2.654620 3.971450 4.538453 8 H 2.208457 2.884130 3.096516 2.641935 3.836347 9 H 3.514425 4.510887 3.738513 4.687779 5.491483 10 H 2.794214 3.931027 2.469480 4.527363 4.713304 11 H 1.100175 2.157991 1.765361 2.502159 2.414456 12 C 2.554018 1.504340 2.781181 2.140704 2.139336 13 C 3.634799 2.517780 3.593606 3.198516 2.637661 14 H 2.863514 2.209593 3.142528 2.582487 3.094238 15 H 4.520166 3.509358 4.400998 4.117800 3.722334 16 H 3.954355 2.784759 3.848888 3.498686 2.447263 6 7 8 9 10 6 C 0.000000 7 C 1.333811 0.000000 8 H 1.092319 2.093229 0.000000 9 H 2.119122 1.086893 2.436032 0.000000 10 H 2.117916 1.088302 3.076205 1.849903 0.000000 11 H 2.134039 3.217529 2.546605 4.126604 3.538894 12 C 3.135955 3.802671 3.573726 4.605259 3.948404 13 C 4.398656 4.947213 4.901824 5.772802 4.892219 14 H 2.889718 3.313880 3.260262 3.934064 3.558259 15 H 5.080325 5.424781 5.590818 6.148876 5.298370 16 H 4.996498 5.660511 5.510725 6.570493 5.557461 11 12 13 14 15 11 H 0.000000 12 C 3.471104 0.000000 13 C 4.475842 1.333623 0.000000 14 H 3.884192 1.090387 2.094511 0.000000 15 H 5.443638 2.118827 1.086948 2.439405 0.000000 16 H 4.602933 2.119275 1.088704 3.077601 1.849300 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667731 0.907482 0.458865 2 6 0 0.714265 0.943154 -0.242215 3 1 0 -0.554824 0.491960 1.467746 4 1 0 0.574976 1.339767 -1.260159 5 1 0 1.366084 1.652454 0.282799 6 6 0 -1.706270 0.129445 -0.303264 7 6 0 -2.350550 -0.948596 0.145938 8 1 0 -1.928735 0.497727 -1.307275 9 1 0 -3.094397 -1.464469 -0.455646 10 1 0 -2.161579 -1.354106 1.138034 11 1 0 -1.012425 1.945603 0.576665 12 6 0 1.384344 -0.401774 -0.314340 13 6 0 2.589348 -0.682288 0.183484 14 1 0 0.814529 -1.191075 -0.805522 15 1 0 3.025232 -1.674925 0.105181 16 1 0 3.190709 0.072527 0.687365 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1239162 1.8530083 1.6084088 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6564209542 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Physical Comp\6-31 G\Frequency\Frequency analysis of hexadiene (Gauch 3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611326051 A.U. after 3 cycles NFock= 3 Conv=0.94D-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 -0.000000413 -0.000000003 0.000000361 2 6 0.000000289 -0.000000044 0.000000003 3 1 0.000000181 -0.000000362 0.000000200 4 1 -0.000000145 0.000000371 0.000000306 5 1 -0.000000042 -0.000000076 0.000000313 6 6 0.000000124 0.000000116 0.000000269 7 6 0.000000068 0.000000021 -0.000000096 8 1 -0.000000140 0.000000353 0.000000305 9 1 -0.000000064 0.000000088 -0.000000107 10 1 0.000000079 -0.000000336 -0.000000132 11 1 0.000000117 -0.000000222 0.000000598 12 6 -0.000000166 0.000000098 -0.000000241 13 6 0.000000150 0.000000017 -0.000000382 14 1 -0.000000068 0.000000200 -0.000000363 15 1 0.000000014 0.000000004 -0.000000744 16 1 0.000000015 -0.000000226 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000744 RMS 0.000000250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000050 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 DE= 1.42D-11 DEPred=-5.52D-12 R=-2.57D+00 Trust test=-2.57D+00 RLast= 4.61D-05 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00243 0.00319 0.00334 0.01647 0.01825 Eigenvalues --- 0.02938 0.02966 0.03079 0.03788 0.04054 Eigenvalues --- 0.04303 0.05147 0.05460 0.09024 0.09629 Eigenvalues --- 0.12039 0.13102 0.15427 0.15993 0.16000 Eigenvalues --- 0.16001 0.16015 0.16076 0.20728 0.21788 Eigenvalues --- 0.22053 0.22645 0.28265 0.31745 0.32511 Eigenvalues --- 0.33603 0.33775 0.34041 0.34198 0.34553 Eigenvalues --- 0.34943 0.35017 0.35102 0.35178 0.35423 Eigenvalues --- 0.58701 0.58765 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.97788327D-13. DidBck=F Rises=F RFO-DIIS coefs: 1.20480 -0.19963 -0.01640 0.00769 0.00355 Iteration 1 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92920 0.00000 0.00000 0.00000 0.00000 2.92920 R2 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 R3 2.84386 0.00000 0.00000 0.00000 0.00000 2.84386 R4 2.07903 0.00000 0.00000 0.00000 0.00000 2.07903 R5 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 R6 2.07321 0.00000 0.00000 0.00000 0.00000 2.07320 R7 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R8 2.52054 0.00000 0.00000 0.00000 0.00000 2.52054 R9 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R10 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.52018 0.00000 0.00000 0.00000 0.00000 2.52018 R13 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R14 2.05403 0.00000 0.00000 0.00000 0.00000 2.05403 R15 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 A1 1.91021 0.00000 0.00000 0.00000 0.00000 1.91021 A2 1.98026 0.00000 0.00000 0.00000 0.00000 1.98026 A3 1.88184 0.00000 0.00000 0.00000 0.00000 1.88184 A4 1.91875 0.00000 0.00000 0.00000 0.00000 1.91875 A5 1.86629 0.00000 0.00000 0.00000 0.00000 1.86629 A6 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A7 1.88975 0.00000 0.00000 0.00000 0.00000 1.88975 A8 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A9 1.98040 0.00000 0.00000 0.00000 0.00000 1.98040 A10 1.85942 0.00000 0.00000 0.00000 0.00000 1.85942 A11 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A12 1.91380 0.00000 0.00000 0.00000 0.00000 1.91380 A13 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A14 2.01720 0.00000 0.00000 0.00000 0.00000 2.01720 A15 2.07565 0.00000 0.00000 0.00000 0.00000 2.07565 A16 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A17 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A18 2.03370 0.00000 0.00000 0.00000 0.00000 2.03369 A19 2.18050 0.00000 0.00000 0.00000 0.00000 2.18050 A20 2.02193 0.00000 0.00000 0.00000 0.00000 2.02193 A21 2.08068 0.00000 0.00000 0.00000 0.00000 2.08068 A22 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A23 2.12472 0.00000 0.00000 0.00000 0.00000 2.12472 A24 2.03196 0.00000 0.00000 0.00000 0.00000 2.03196 D1 3.11783 0.00000 0.00000 0.00000 0.00000 3.11783 D2 -1.14780 0.00000 0.00000 0.00000 0.00000 -1.14781 D3 0.99219 0.00000 0.00000 0.00000 0.00000 0.99219 D4 0.96775 0.00000 0.00000 0.00000 0.00000 0.96775 D5 2.98530 0.00000 0.00000 0.00000 0.00000 2.98530 D6 -1.15789 0.00000 0.00000 0.00000 0.00000 -1.15789 D7 -1.14130 0.00000 0.00000 0.00000 0.00000 -1.14130 D8 0.87625 0.00000 0.00000 0.00000 0.00000 0.87625 D9 3.01624 0.00000 0.00000 0.00000 0.00000 3.01624 D10 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 D11 -1.04711 0.00000 0.00000 0.00000 0.00000 -1.04711 D12 -0.05563 0.00000 0.00000 0.00000 0.00000 -0.05564 D13 3.09069 0.00000 0.00000 0.00000 0.00000 3.09069 D14 -2.09618 0.00000 0.00000 0.00000 -0.00001 -2.09619 D15 1.05014 0.00000 0.00000 0.00000 0.00000 1.05014 D16 -2.13774 0.00000 0.00000 0.00000 0.00000 -2.13774 D17 0.99070 0.00000 0.00000 0.00000 0.00000 0.99070 D18 2.03187 0.00000 0.00000 0.00000 0.00000 2.03187 D19 -1.12287 0.00000 0.00000 0.00000 0.00000 -1.12287 D20 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D21 3.12590 0.00000 0.00000 0.00000 0.00000 3.12590 D22 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D23 0.00253 0.00000 0.00000 0.00000 0.00000 0.00253 D24 -0.00832 0.00000 0.00000 0.00000 0.00000 -0.00832 D25 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D26 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D27 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D28 0.01057 0.00000 0.00000 0.00000 0.00000 0.01057 D29 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.647614D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667906 0.906410 0.460555 2 6 0 0.713908 0.943741 -0.240799 3 1 0 -0.554594 0.489324 1.468745 4 1 0 0.574218 1.341923 -1.258075 5 1 0 1.365576 1.652457 0.285189 6 6 0 -1.706324 0.129185 -0.302566 7 6 0 -2.350070 -0.949827 0.145067 8 1 0 -1.929176 0.498984 -1.305934 9 1 0 -3.093859 -1.465030 -0.457162 10 1 0 -2.160701 -1.356848 1.136468 11 1 0 -1.012976 1.944207 0.580094 12 6 0 1.384495 -0.400808 -0.315230 13 6 0 2.589729 -0.681643 0.181854 14 1 0 0.814870 -1.189548 -0.807532 15 1 0 3.025984 -1.673984 0.101862 16 1 0 3.190917 0.072603 0.686792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550065 0.000000 3 H 1.096926 2.176726 0.000000 4 H 2.164772 1.101323 3.071920 0.000000 5 H 2.173105 1.097093 2.537860 1.761915 0.000000 6 C 1.504907 2.554376 2.143297 2.754016 3.478847 7 C 2.524842 3.622493 2.654621 3.971447 4.538451 8 H 2.208457 2.884131 3.096516 2.641935 3.836347 9 H 3.514425 4.510885 3.738514 4.687776 5.491482 10 H 2.794214 3.931025 2.469482 4.527360 4.713303 11 H 1.100175 2.157991 1.765361 2.502159 2.414455 12 C 2.554019 1.504340 2.781181 2.140705 2.139336 13 C 3.634801 2.517780 3.593609 3.198516 2.637661 14 H 2.863514 2.209593 3.142527 2.582489 3.094238 15 H 4.520168 3.509358 4.401000 4.117800 3.722334 16 H 3.954356 2.784759 3.848891 3.498685 2.447263 6 7 8 9 10 6 C 0.000000 7 C 1.333811 0.000000 8 H 1.092319 2.093229 0.000000 9 H 2.119122 1.086893 2.436032 0.000000 10 H 2.117917 1.088302 3.076205 1.849903 0.000000 11 H 2.134039 3.217531 2.546604 4.126606 3.538897 12 C 3.135955 3.802667 3.573728 4.605255 3.948399 13 C 4.398656 4.947211 4.901826 5.772800 4.892216 14 H 2.889717 3.313874 3.260266 3.934058 3.558251 15 H 5.080326 5.424779 5.590821 6.148874 5.298366 16 H 4.996498 5.660510 5.510727 6.570492 5.557460 11 12 13 14 15 11 H 0.000000 12 C 3.471105 0.000000 13 C 4.475843 1.333623 0.000000 14 H 3.884192 1.090387 2.094511 0.000000 15 H 5.443639 2.118827 1.086948 2.439405 0.000000 16 H 4.602934 2.119275 1.088704 3.077601 1.849300 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667732 0.907483 0.458865 2 6 0 0.714264 0.943154 -0.242216 3 1 0 -0.554825 0.491963 1.467747 4 1 0 0.574974 1.339765 -1.260160 5 1 0 1.366083 1.652454 0.282797 6 6 0 -1.706271 0.129446 -0.303263 7 6 0 -2.350547 -0.948598 0.145938 8 1 0 -1.928738 0.497729 -1.307274 9 1 0 -3.094393 -1.464472 -0.455646 10 1 0 -2.161575 -1.354109 1.138032 11 1 0 -1.012425 1.945604 0.576663 12 6 0 1.384343 -0.401775 -0.314338 13 6 0 2.589348 -0.682287 0.183483 14 1 0 0.814527 -1.191077 -0.805516 15 1 0 3.025233 -1.674924 0.105181 16 1 0 3.190710 0.072530 0.687361 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1239120 1.8530096 1.6084092 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6564298051 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Physical Comp\6-31 G\Frequency\Frequency analysis of hexadiene (Gauch 3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611326051 A.U. after 3 cycles NFock= 3 Conv=0.79D-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 -0.000000081 -0.000000119 0.000000292 2 6 0.000000123 -0.000000012 0.000000125 3 1 0.000000145 -0.000000366 0.000000191 4 1 -0.000000109 0.000000330 0.000000307 5 1 -0.000000004 -0.000000046 0.000000308 6 6 -0.000000017 0.000000073 0.000000251 7 6 0.000000001 -0.000000047 -0.000000048 8 1 -0.000000130 0.000000354 0.000000295 9 1 -0.000000026 0.000000127 -0.000000094 10 1 0.000000106 -0.000000283 -0.000000182 11 1 0.000000060 -0.000000161 0.000000610 12 6 -0.000000095 0.000000129 -0.000000257 13 6 -0.000000013 -0.000000002 -0.000000444 14 1 -0.000000063 0.000000228 -0.000000362 15 1 0.000000028 -0.000000046 -0.000000721 16 1 0.000000075 -0.000000158 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000721 RMS 0.000000233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000020 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 9 Trust test= 0.00D+00 RLast= 1.28D-05 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00239 0.00297 0.00332 0.01648 0.01827 Eigenvalues --- 0.02935 0.02967 0.03104 0.03810 0.04064 Eigenvalues --- 0.04302 0.05175 0.05465 0.08903 0.09635 Eigenvalues --- 0.12154 0.13136 0.15370 0.15996 0.16000 Eigenvalues --- 0.16001 0.16015 0.16082 0.20527 0.21809 Eigenvalues --- 0.22083 0.22635 0.28472 0.31795 0.32593 Eigenvalues --- 0.33624 0.33772 0.34053 0.34256 0.34559 Eigenvalues --- 0.34956 0.35010 0.35109 0.35186 0.35516 Eigenvalues --- 0.58700 0.58740 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.66540106D-14. DidBck=F Rises=F RFO-DIIS coefs: 1.00304 0.16530 -0.20153 0.03268 0.00050 Iteration 1 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92920 0.00000 0.00000 0.00000 0.00000 2.92920 R2 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 R3 2.84386 0.00000 0.00000 0.00000 0.00000 2.84386 R4 2.07903 0.00000 0.00000 0.00000 0.00000 2.07903 R5 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 R6 2.07320 0.00000 0.00000 0.00000 0.00000 2.07320 R7 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R8 2.52054 0.00000 0.00000 0.00000 0.00000 2.52054 R9 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R10 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.52018 0.00000 0.00000 0.00000 0.00000 2.52018 R13 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R14 2.05403 0.00000 0.00000 0.00000 0.00000 2.05403 R15 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 A1 1.91021 0.00000 0.00000 0.00000 0.00000 1.91021 A2 1.98026 0.00000 0.00000 0.00000 0.00000 1.98026 A3 1.88184 0.00000 0.00000 0.00000 0.00000 1.88184 A4 1.91875 0.00000 0.00000 0.00000 0.00000 1.91875 A5 1.86629 0.00000 0.00000 0.00000 0.00000 1.86629 A6 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A7 1.88975 0.00000 0.00000 0.00000 0.00000 1.88975 A8 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A9 1.98040 0.00000 0.00000 0.00000 0.00000 1.98040 A10 1.85942 0.00000 0.00000 0.00000 0.00000 1.85942 A11 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A12 1.91380 0.00000 0.00000 0.00000 0.00000 1.91380 A13 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A14 2.01720 0.00000 0.00000 0.00000 0.00000 2.01720 A15 2.07565 0.00000 0.00000 0.00000 0.00000 2.07565 A16 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A17 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A18 2.03369 0.00000 0.00000 0.00000 0.00000 2.03369 A19 2.18050 0.00000 0.00000 0.00000 0.00000 2.18050 A20 2.02193 0.00000 0.00000 0.00000 0.00000 2.02193 A21 2.08068 0.00000 0.00000 0.00000 0.00000 2.08068 A22 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A23 2.12472 0.00000 0.00000 0.00000 0.00000 2.12472 A24 2.03196 0.00000 0.00000 0.00000 0.00000 2.03196 D1 3.11783 0.00000 0.00000 0.00000 0.00000 3.11783 D2 -1.14781 0.00000 0.00000 0.00000 0.00000 -1.14781 D3 0.99219 0.00000 0.00000 0.00000 0.00000 0.99219 D4 0.96775 0.00000 0.00000 0.00000 0.00000 0.96775 D5 2.98530 0.00000 0.00000 0.00000 0.00000 2.98530 D6 -1.15789 0.00000 0.00000 0.00000 0.00000 -1.15789 D7 -1.14130 0.00000 0.00000 0.00000 0.00000 -1.14130 D8 0.87625 0.00000 0.00000 0.00000 0.00000 0.87625 D9 3.01624 0.00000 0.00000 0.00000 0.00000 3.01624 D10 2.08975 0.00000 0.00000 0.00000 0.00000 2.08974 D11 -1.04711 0.00000 0.00000 0.00000 0.00000 -1.04711 D12 -0.05564 0.00000 0.00000 0.00000 0.00000 -0.05564 D13 3.09069 0.00000 0.00000 0.00000 0.00000 3.09069 D14 -2.09619 0.00000 0.00000 0.00000 0.00000 -2.09619 D15 1.05014 0.00000 0.00000 0.00000 0.00000 1.05014 D16 -2.13774 0.00000 0.00000 0.00000 0.00000 -2.13775 D17 0.99070 0.00000 0.00000 0.00000 0.00000 0.99069 D18 2.03187 0.00000 0.00000 0.00000 0.00000 2.03187 D19 -1.12287 0.00000 0.00000 0.00000 0.00000 -1.12288 D20 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00255 D21 3.12590 0.00000 0.00000 0.00000 0.00000 3.12589 D22 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D23 0.00253 0.00000 0.00000 0.00000 0.00000 0.00253 D24 -0.00832 0.00000 0.00000 0.00000 0.00000 -0.00832 D25 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D26 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D27 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D28 0.01057 0.00000 0.00000 0.00000 0.00000 0.01057 D29 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.930620D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667906 0.906410 0.460556 2 6 0 0.713908 0.943740 -0.240799 3 1 0 -0.554595 0.489324 1.468746 4 1 0 0.574218 1.341921 -1.258075 5 1 0 1.365575 1.652457 0.285189 6 6 0 -1.706324 0.129186 -0.302566 7 6 0 -2.350070 -0.949827 0.145066 8 1 0 -1.929177 0.498986 -1.305933 9 1 0 -3.093859 -1.465030 -0.457163 10 1 0 -2.160701 -1.356850 1.136466 11 1 0 -1.012975 1.944208 0.580094 12 6 0 1.384495 -0.400809 -0.315228 13 6 0 2.589730 -0.681643 0.181854 14 1 0 0.814869 -1.189550 -0.807526 15 1 0 3.025985 -1.673983 0.101863 16 1 0 3.190919 0.072605 0.686788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550065 0.000000 3 H 1.096926 2.176726 0.000000 4 H 2.164772 1.101323 3.071920 0.000000 5 H 2.173105 1.097093 2.537861 1.761915 0.000000 6 C 1.504907 2.554376 2.143297 2.754015 3.478847 7 C 2.524842 3.622493 2.654622 3.971445 4.538451 8 H 2.208457 2.884132 3.096516 2.641935 3.836347 9 H 3.514425 4.510884 3.738514 4.687774 5.491481 10 H 2.794215 3.931024 2.469483 4.527358 4.713303 11 H 1.100175 2.157991 1.765361 2.502159 2.414455 12 C 2.554019 1.504340 2.781181 2.140705 2.139336 13 C 3.634802 2.517780 3.593610 3.198515 2.637661 14 H 2.863513 2.209593 3.142525 2.582490 3.094238 15 H 4.520169 3.509358 4.401002 4.117799 3.722334 16 H 3.954358 2.784759 3.848894 3.498683 2.447263 6 7 8 9 10 6 C 0.000000 7 C 1.333811 0.000000 8 H 1.092319 2.093229 0.000000 9 H 2.119122 1.086893 2.436032 0.000000 10 H 2.117917 1.088302 3.076205 1.849903 0.000000 11 H 2.134039 3.217531 2.546603 4.126606 3.538898 12 C 3.135955 3.802666 3.573730 4.605254 3.948397 13 C 4.398658 4.947212 4.901828 5.772801 4.892217 14 H 2.889717 3.313871 3.260268 3.934056 3.558245 15 H 5.080328 5.424780 5.590824 6.148875 5.298366 16 H 4.996500 5.660512 5.510728 6.570494 5.557462 11 12 13 14 15 11 H 0.000000 12 C 3.471105 0.000000 13 C 4.475844 1.333623 0.000000 14 H 3.884191 1.090387 2.094511 0.000000 15 H 5.443639 2.118827 1.086948 2.439405 0.000000 16 H 4.602935 2.119275 1.088704 3.077601 1.849300 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667733 0.907483 0.458865 2 6 0 0.714264 0.943153 -0.242216 3 1 0 -0.554825 0.491964 1.467747 4 1 0 0.574974 1.339762 -1.260161 5 1 0 1.366083 1.652454 0.282795 6 6 0 -1.706272 0.129447 -0.303263 7 6 0 -2.350547 -0.948598 0.145937 8 1 0 -1.928740 0.497730 -1.307273 9 1 0 -3.094393 -1.464472 -0.455647 10 1 0 -2.161574 -1.354111 1.138031 11 1 0 -1.012425 1.945605 0.576663 12 6 0 1.384343 -0.401776 -0.314336 13 6 0 2.589349 -0.682286 0.183482 14 1 0 0.814526 -1.191080 -0.805511 15 1 0 3.025235 -1.674923 0.105182 16 1 0 3.190712 0.072532 0.687356 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1239166 1.8530092 1.6084087 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6564272554 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Physical Comp\6-31 G\Frequency\Frequency analysis of hexadiene (Gauch 3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611326051 A.U. after 2 cycles NFock= 2 Conv=0.51D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000015 -0.000000139 0.000000287 2 6 0.000000047 0.000000019 0.000000149 3 1 0.000000140 -0.000000368 0.000000179 4 1 -0.000000120 0.000000343 0.000000297 5 1 0.000000009 -0.000000055 0.000000304 6 6 -0.000000023 0.000000080 0.000000226 7 6 0.000000010 -0.000000036 -0.000000039 8 1 -0.000000125 0.000000347 0.000000301 9 1 -0.000000035 0.000000122 -0.000000101 10 1 0.000000108 -0.000000288 -0.000000166 11 1 0.000000048 -0.000000151 0.000000604 12 6 -0.000000061 0.000000116 -0.000000230 13 6 -0.000000015 -0.000000029 -0.000000437 14 1 -0.000000066 0.000000229 -0.000000381 15 1 0.000000026 -0.000000027 -0.000000723 16 1 0.000000072 -0.000000164 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000723 RMS 0.000000231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000043 RMS 0.000000010 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 10 Trust test= 0.00D+00 RLast= 9.72D-06 DXMaxT set to 1.50D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00239 0.00294 0.00330 0.01647 0.01829 Eigenvalues --- 0.02936 0.02967 0.03094 0.03823 0.04068 Eigenvalues --- 0.04307 0.05195 0.05461 0.08854 0.09636 Eigenvalues --- 0.12207 0.13168 0.15324 0.15997 0.16000 Eigenvalues --- 0.16002 0.16016 0.16081 0.20357 0.21821 Eigenvalues --- 0.22089 0.22629 0.28447 0.31843 0.32593 Eigenvalues --- 0.33625 0.33769 0.34059 0.34268 0.34560 Eigenvalues --- 0.34962 0.35009 0.35104 0.35190 0.35509 Eigenvalues --- 0.58696 0.58750 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.33075769D-14. DidBck=F Rises=F RFO-DIIS coefs: 1.17319 -0.12064 -0.06976 0.01436 0.00284 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92920 0.00000 0.00000 0.00000 0.00000 2.92920 R2 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 R3 2.84386 0.00000 0.00000 0.00000 0.00000 2.84386 R4 2.07903 0.00000 0.00000 0.00000 0.00000 2.07903 R5 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 R6 2.07320 0.00000 0.00000 0.00000 0.00000 2.07320 R7 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R8 2.52054 0.00000 0.00000 0.00000 0.00000 2.52054 R9 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R10 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.52018 0.00000 0.00000 0.00000 0.00000 2.52018 R13 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R14 2.05403 0.00000 0.00000 0.00000 0.00000 2.05403 R15 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 A1 1.91021 0.00000 0.00000 0.00000 0.00000 1.91021 A2 1.98026 0.00000 0.00000 0.00000 0.00000 1.98026 A3 1.88184 0.00000 0.00000 0.00000 0.00000 1.88184 A4 1.91875 0.00000 0.00000 0.00000 0.00000 1.91875 A5 1.86629 0.00000 0.00000 0.00000 0.00000 1.86629 A6 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A7 1.88975 0.00000 0.00000 0.00000 0.00000 1.88975 A8 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A9 1.98040 0.00000 0.00000 0.00000 0.00000 1.98040 A10 1.85942 0.00000 0.00000 0.00000 0.00000 1.85942 A11 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A12 1.91380 0.00000 0.00000 0.00000 0.00000 1.91380 A13 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A14 2.01720 0.00000 0.00000 0.00000 0.00000 2.01720 A15 2.07565 0.00000 0.00000 0.00000 0.00000 2.07565 A16 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A17 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A18 2.03369 0.00000 0.00000 0.00000 0.00000 2.03370 A19 2.18050 0.00000 0.00000 0.00000 0.00000 2.18050 A20 2.02193 0.00000 0.00000 0.00000 0.00000 2.02193 A21 2.08068 0.00000 0.00000 0.00000 0.00000 2.08068 A22 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A23 2.12472 0.00000 0.00000 0.00000 0.00000 2.12472 A24 2.03196 0.00000 0.00000 0.00000 0.00000 2.03196 D1 3.11783 0.00000 0.00000 0.00000 0.00000 3.11783 D2 -1.14781 0.00000 0.00000 0.00000 0.00000 -1.14781 D3 0.99219 0.00000 0.00000 0.00000 0.00000 0.99219 D4 0.96775 0.00000 0.00000 0.00000 0.00000 0.96775 D5 2.98530 0.00000 0.00000 0.00000 0.00000 2.98530 D6 -1.15789 0.00000 0.00000 0.00000 0.00000 -1.15789 D7 -1.14130 0.00000 0.00000 0.00000 0.00000 -1.14130 D8 0.87625 0.00000 0.00000 0.00000 0.00000 0.87625 D9 3.01624 0.00000 0.00000 0.00000 0.00000 3.01624 D10 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 D11 -1.04711 0.00000 0.00000 0.00000 0.00000 -1.04711 D12 -0.05564 0.00000 0.00000 0.00000 0.00000 -0.05564 D13 3.09069 0.00000 0.00000 0.00000 0.00000 3.09069 D14 -2.09619 0.00000 0.00000 0.00000 0.00000 -2.09619 D15 1.05014 0.00000 0.00000 0.00000 0.00000 1.05014 D16 -2.13775 0.00000 0.00000 0.00000 0.00000 -2.13775 D17 0.99069 0.00000 0.00000 0.00000 0.00000 0.99069 D18 2.03187 0.00000 0.00000 0.00000 0.00000 2.03187 D19 -1.12288 0.00000 0.00000 0.00000 0.00000 -1.12288 D20 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D21 3.12589 0.00000 0.00000 0.00000 0.00000 3.12589 D22 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D23 0.00253 0.00000 0.00000 0.00000 0.00000 0.00253 D24 -0.00832 0.00000 0.00000 0.00000 0.00000 -0.00832 D25 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D26 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D27 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D28 0.01057 0.00000 0.00000 0.00000 0.00000 0.01057 D29 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000001 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-1.331786D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5501 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0969 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5049 -DE/DX = 0.0 ! ! R4 R(1,11) 1.1002 -DE/DX = 0.0 ! ! R5 R(2,4) 1.1013 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0971 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5043 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3338 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0923 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0869 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0883 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3336 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0904 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0869 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0887 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.447 -DE/DX = 0.0 ! ! A2 A(2,1,6) 113.4607 -DE/DX = 0.0 ! ! A3 A(2,1,11) 107.8213 -DE/DX = 0.0 ! ! A4 A(3,1,6) 109.9361 -DE/DX = 0.0 ! ! A5 A(3,1,11) 106.9304 -DE/DX = 0.0 ! ! A6 A(6,1,11) 109.0171 -DE/DX = 0.0 ! ! A7 A(1,2,4) 108.2748 -DE/DX = 0.0 ! ! A8 A(1,2,5) 109.1564 -DE/DX = 0.0 ! ! A9 A(1,2,12) 113.4685 -DE/DX = 0.0 ! ! A10 A(4,2,5) 106.5369 -DE/DX = 0.0 ! ! A11 A(4,2,12) 109.5107 -DE/DX = 0.0 ! ! A12 A(5,2,12) 109.6525 -DE/DX = 0.0 ! ! A13 A(1,6,7) 125.4962 -DE/DX = 0.0 ! ! A14 A(1,6,8) 115.5771 -DE/DX = 0.0 ! ! A15 A(7,6,8) 118.9261 -DE/DX = 0.0 ! ! A16 A(6,7,9) 121.8564 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.6207 -DE/DX = 0.0 ! ! A18 A(9,7,10) 116.5221 -DE/DX = 0.0 ! ! A19 A(2,12,13) 124.9335 -DE/DX = 0.0 ! ! A20 A(2,12,14) 115.8483 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.2141 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8394 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.7374 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4229 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 178.6385 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -65.7645 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 56.848 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 55.4481 -DE/DX = 0.0 ! ! D5 D(6,1,2,5) 171.0452 -DE/DX = 0.0 ! ! D6 D(6,1,2,12) -66.3423 -DE/DX = 0.0 ! ! D7 D(11,1,2,4) -65.3916 -DE/DX = 0.0 ! ! D8 D(11,1,2,5) 50.2055 -DE/DX = 0.0 ! ! D9 D(11,1,2,12) 172.818 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 119.7335 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -59.9951 -DE/DX = 0.0 ! ! D12 D(3,1,6,7) -3.1879 -DE/DX = 0.0 ! ! D13 D(3,1,6,8) 177.0834 -DE/DX = 0.0 ! ! D14 D(11,1,6,7) -120.1028 -DE/DX = 0.0 ! ! D15 D(11,1,6,8) 60.1685 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) -122.4838 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) 56.7625 -DE/DX = 0.0 ! ! D18 D(4,2,12,13) 116.4175 -DE/DX = 0.0 ! ! D19 D(4,2,12,14) -64.3361 -DE/DX = 0.0 ! ! D20 D(5,2,12,13) -0.1459 -DE/DX = 0.0 ! ! D21 D(5,2,12,14) 179.1005 -DE/DX = 0.0 ! ! D22 D(1,6,7,9) 179.8032 -DE/DX = 0.0 ! ! D23 D(1,6,7,10) 0.1451 -DE/DX = 0.0 ! ! D24 D(8,6,7,9) -0.4764 -DE/DX = 0.0 ! ! D25 D(8,6,7,10) 179.8655 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) 179.8283 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) -0.3873 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.6054 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.6102 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667906 0.906410 0.460556 2 6 0 0.713908 0.943740 -0.240799 3 1 0 -0.554595 0.489324 1.468746 4 1 0 0.574218 1.341921 -1.258075 5 1 0 1.365575 1.652457 0.285189 6 6 0 -1.706324 0.129186 -0.302566 7 6 0 -2.350070 -0.949827 0.145066 8 1 0 -1.929177 0.498986 -1.305933 9 1 0 -3.093859 -1.465030 -0.457163 10 1 0 -2.160701 -1.356850 1.136466 11 1 0 -1.012975 1.944208 0.580094 12 6 0 1.384495 -0.400809 -0.315228 13 6 0 2.589730 -0.681643 0.181854 14 1 0 0.814869 -1.189550 -0.807526 15 1 0 3.025985 -1.673983 0.101863 16 1 0 3.190919 0.072605 0.686788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550065 0.000000 3 H 1.096926 2.176726 0.000000 4 H 2.164772 1.101323 3.071920 0.000000 5 H 2.173105 1.097093 2.537861 1.761915 0.000000 6 C 1.504907 2.554376 2.143297 2.754015 3.478847 7 C 2.524842 3.622493 2.654622 3.971445 4.538451 8 H 2.208457 2.884132 3.096516 2.641935 3.836347 9 H 3.514425 4.510884 3.738514 4.687774 5.491481 10 H 2.794215 3.931024 2.469483 4.527358 4.713303 11 H 1.100175 2.157991 1.765361 2.502159 2.414455 12 C 2.554019 1.504340 2.781181 2.140705 2.139336 13 C 3.634802 2.517780 3.593610 3.198515 2.637661 14 H 2.863513 2.209593 3.142525 2.582490 3.094238 15 H 4.520169 3.509358 4.401002 4.117799 3.722334 16 H 3.954358 2.784759 3.848894 3.498683 2.447263 6 7 8 9 10 6 C 0.000000 7 C 1.333811 0.000000 8 H 1.092319 2.093229 0.000000 9 H 2.119122 1.086893 2.436032 0.000000 10 H 2.117917 1.088302 3.076205 1.849903 0.000000 11 H 2.134039 3.217531 2.546603 4.126606 3.538898 12 C 3.135955 3.802666 3.573730 4.605254 3.948397 13 C 4.398658 4.947212 4.901828 5.772801 4.892217 14 H 2.889717 3.313871 3.260268 3.934056 3.558245 15 H 5.080328 5.424780 5.590824 6.148875 5.298366 16 H 4.996500 5.660512 5.510728 6.570494 5.557462 11 12 13 14 15 11 H 0.000000 12 C 3.471105 0.000000 13 C 4.475844 1.333623 0.000000 14 H 3.884191 1.090387 2.094511 0.000000 15 H 5.443639 2.118827 1.086948 2.439405 0.000000 16 H 4.602935 2.119275 1.088704 3.077601 1.849300 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667733 0.907483 0.458865 2 6 0 0.714264 0.943153 -0.242216 3 1 0 -0.554825 0.491964 1.467747 4 1 0 0.574974 1.339762 -1.260161 5 1 0 1.366083 1.652454 0.282795 6 6 0 -1.706272 0.129447 -0.303263 7 6 0 -2.350547 -0.948598 0.145937 8 1 0 -1.928740 0.497730 -1.307273 9 1 0 -3.094393 -1.464472 -0.455647 10 1 0 -2.161574 -1.354111 1.138031 11 1 0 -1.012425 1.945605 0.576663 12 6 0 1.384343 -0.401776 -0.314336 13 6 0 2.589349 -0.682286 0.183482 14 1 0 0.814526 -1.191080 -0.805511 15 1 0 3.025235 -1.674923 0.105182 16 1 0 3.190712 0.072532 0.687356 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1239166 1.8530092 1.6084087 ********************************************************************** 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 -- -10.18780 -10.18757 -10.18745 -10.18299 -10.17672 Alpha occ. eigenvalues -- -10.17336 -0.80868 -0.76470 -0.70976 -0.62991 Alpha occ. eigenvalues -- -0.55953 -0.54252 -0.47013 -0.45613 -0.42931 Alpha occ. eigenvalues -- -0.42696 -0.39001 -0.36727 -0.36037 -0.33545 Alpha occ. eigenvalues -- -0.32806 -0.25783 -0.24531 Alpha virt. eigenvalues -- 0.01895 0.02875 0.11464 0.12527 0.13012 Alpha virt. eigenvalues -- 0.13416 0.15062 0.17372 0.18031 0.18914 Alpha virt. eigenvalues -- 0.19368 0.20132 0.23662 0.29427 0.31094 Alpha virt. eigenvalues -- 0.37081 0.37669 0.49247 0.49562 0.52621 Alpha virt. eigenvalues -- 0.53931 0.55691 0.57965 0.61598 0.62888 Alpha virt. eigenvalues -- 0.63968 0.66346 0.67698 0.68847 0.70129 Alpha virt. eigenvalues -- 0.72174 0.76125 0.83444 0.84663 0.85764 Alpha virt. eigenvalues -- 0.86519 0.88732 0.89635 0.92168 0.92669 Alpha virt. eigenvalues -- 0.93623 0.96698 0.97775 1.00065 1.07860 Alpha virt. eigenvalues -- 1.13998 1.15134 1.23594 1.27712 1.38496 Alpha virt. eigenvalues -- 1.42066 1.47721 1.51539 1.57226 1.63062 Alpha virt. eigenvalues -- 1.68437 1.70979 1.80615 1.84156 1.87284 Alpha virt. eigenvalues -- 1.89303 1.94703 1.98370 1.98756 2.05204 Alpha virt. eigenvalues -- 2.09398 2.17585 2.19320 2.23499 2.24567 Alpha virt. eigenvalues -- 2.33384 2.36190 2.43013 2.48744 2.50202 Alpha virt. eigenvalues -- 2.57079 2.61741 2.77959 2.79514 2.87505 Alpha virt. eigenvalues -- 2.89357 4.10899 4.13175 4.18471 4.33294 Alpha virt. eigenvalues -- 4.42168 4.50182 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.052127 0.344348 0.365738 -0.045865 -0.029080 0.402609 2 C 0.344348 5.066819 -0.036367 0.365031 0.363199 -0.046762 3 H 0.365738 -0.036367 0.589696 0.005777 -0.002247 -0.039238 4 H -0.045865 0.365031 0.005777 0.606776 -0.034615 -0.005516 5 H -0.029080 0.363199 -0.002247 -0.034615 0.596516 0.004301 6 C 0.402609 -0.046762 -0.039238 -0.005516 0.004301 4.767156 7 C -0.035074 -0.001436 -0.006386 0.000216 -0.000092 0.684233 8 H -0.058260 -0.001366 0.005396 0.004472 -0.000070 0.366350 9 H 0.005030 -0.000124 0.000059 0.000004 0.000003 -0.024806 10 H -0.012311 0.000224 0.006843 0.000021 -0.000008 -0.034779 11 H 0.359646 -0.037631 -0.033729 -0.002237 -0.003730 -0.034343 12 C -0.046123 0.396004 -0.002266 -0.036290 -0.039737 -0.003547 13 C -0.000929 -0.034875 0.001487 0.000169 -0.006145 0.000201 14 H -0.003540 -0.058155 0.000037 -0.001075 0.005396 0.008134 15 H -0.000119 0.005046 -0.000045 -0.000217 0.000048 0.000003 16 H 0.000134 -0.012372 0.000048 0.000194 0.007215 0.000008 7 8 9 10 11 12 1 C -0.035074 -0.058260 0.005030 -0.012311 0.359646 -0.046123 2 C -0.001436 -0.001366 -0.000124 0.000224 -0.037631 0.396004 3 H -0.006386 0.005396 0.000059 0.006843 -0.033729 -0.002266 4 H 0.000216 0.004472 0.000004 0.000021 -0.002237 -0.036290 5 H -0.000092 -0.000070 0.000003 -0.000008 -0.003730 -0.039737 6 C 0.684233 0.366350 -0.024806 -0.034779 -0.034343 -0.003547 7 C 5.007707 -0.047382 0.364638 0.369249 0.000922 0.000554 8 H -0.047382 0.612375 -0.008280 0.006122 -0.002035 -0.000443 9 H 0.364638 -0.008280 0.568971 -0.043584 -0.000211 -0.000029 10 H 0.369249 0.006122 -0.043584 0.570682 0.000150 0.000019 11 H 0.000922 -0.002035 -0.000211 0.000150 0.604183 0.005394 12 C 0.000554 -0.000443 -0.000029 0.000019 0.005394 4.771176 13 C 0.000120 -0.000007 0.000001 -0.000009 -0.000036 0.685323 14 H 0.002271 0.000133 0.000035 0.000054 0.000064 0.366773 15 H 0.000002 0.000000 0.000000 0.000000 0.000003 -0.026027 16 H -0.000001 0.000000 0.000000 0.000000 -0.000015 -0.034917 13 14 15 16 1 C -0.000929 -0.003540 -0.000119 0.000134 2 C -0.034875 -0.058155 0.005046 -0.012372 3 H 0.001487 0.000037 -0.000045 0.000048 4 H 0.000169 -0.001075 -0.000217 0.000194 5 H -0.006145 0.005396 0.000048 0.007215 6 C 0.000201 0.008134 0.000003 0.000008 7 C 0.000120 0.002271 0.000002 -0.000001 8 H -0.000007 0.000133 0.000000 0.000000 9 H 0.000001 0.000035 0.000000 0.000000 10 H -0.000009 0.000054 0.000000 0.000000 11 H -0.000036 0.000064 0.000003 -0.000015 12 C 0.685323 0.366773 -0.026027 -0.034917 13 C 5.009326 -0.045438 0.366545 0.367735 14 H -0.045438 0.593644 -0.007779 0.005909 15 H 0.366545 -0.007779 0.569415 -0.044166 16 H 0.367735 0.005909 -0.044166 0.577879 Mulliken charges: 1 1 C -0.298330 2 C -0.311581 3 H 0.145197 4 H 0.143154 5 H 0.139046 6 C -0.044004 7 C -0.339540 8 H 0.122994 9 H 0.138292 10 H 0.137326 11 H 0.143603 12 C -0.035867 13 C -0.343467 14 H 0.133537 15 H 0.137290 16 H 0.132349 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009530 2 C -0.029380 6 C 0.078990 7 C -0.063921 12 C 0.097669 13 C -0.073828 Electronic spatial extent (au): = 790.8808 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1519 Y= 0.3582 Z= -0.0768 Tot= 0.3966 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1507 YY= -36.8651 ZZ= -38.0964 XY= 0.6874 XZ= 1.5901 YZ= -0.0487 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1133 YY= 1.1723 ZZ= -0.0590 XY= 0.6874 XZ= 1.5901 YZ= -0.0487 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.9833 YYY= 0.1359 ZZZ= -0.1790 XYY= 0.4631 XXY= -4.3214 XXZ= 0.8354 XZZ= -3.5176 YZZ= 0.6925 YYZ= -0.0953 XYZ= 1.6104 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -788.3515 YYYY= -211.6798 ZZZZ= -92.0232 XXXY= 9.8061 XXXZ= 24.2835 YYYX= -3.9583 YYYZ= 1.4254 ZZZX= 1.1256 ZZZY= -2.1199 XXYY= -153.9089 XXZZ= -148.3699 YYZZ= -51.0186 XXYZ= 1.7759 YYXZ= -0.5297 ZZXY= 3.1338 N-N= 2.156564272554D+02 E-N=-9.733141919283D+02 KE= 2.322206274914D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RB3LYP|6-31G(d)|C6H10|KWL11|12-Mar -2014|0||# freq b3lyp/6-31g(d) geom=connectivity opt=vtight, int=ultra fine||Frequency Ana;ysis of hexadiene (Gauch 3)||0,1|C,-0.6679063983,0 .9064104342,0.4605557226|C,0.7139078048,0.9437404361,-0.2407988917|H,- 0.5545945946,0.4893239684,1.4687455331|H,0.5742183213,1.3419209189,-1. 2580754225|H,1.3655754766,1.6524567155,0.2851888549|C,-1.7063242136,0. 1291859669,-0.3025656416|C,-2.350070405,-0.9498270283,0.1450660328|H,- 1.9291771163,0.4989860758,-1.3059327994|H,-3.0938594499,-1.4650295271, -0.4571633959|H,-2.1607006382,-1.3568497594,1.1364655481|H,-1.01297549 13,1.9442075501,0.5800940604|C,1.3844946846,-0.4008088941,-0.315228007 7|C,2.5897304405,-0.6816429072,0.1818535237|H,0.8148685917,-1.18955013 12,-0.8075262896|H,3.0259846452,-1.6739833453,0.1018628438|H,3.1909193 425,0.0726045267,0.6867883292||Version=EM64W-G09RevD.01|State=1-A|HF=- 234.6113261|RMSD=5.125e-009|RMSF=2.305e-007|Dipole=-0.0598351,0.140947 3,-0.0299699|Quadrupole=-0.8275591,0.8720933,-0.0445341,0.5084983,1.18 32111,-0.0343817|PG=C01 [X(C6H10)]||@ I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python Job cpu time: 0 days 0 hours 2 minutes 54.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 22:13:46 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Physical Comp\6-31 G\Frequency\Frequency analysis of hexadiene (Gauch 3).chk" ----------------------------------------- Frequency Ana;ysis of hexadiene (Gauch 3) ----------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6679063983,0.9064104342,0.4605557226 C,0,0.7139078048,0.9437404361,-0.2407988917 H,0,-0.5545945946,0.4893239684,1.4687455331 H,0,0.5742183213,1.3419209189,-1.2580754225 H,0,1.3655754766,1.6524567155,0.2851888549 C,0,-1.7063242136,0.1291859669,-0.3025656416 C,0,-2.350070405,-0.9498270283,0.1450660328 H,0,-1.9291771163,0.4989860758,-1.3059327994 H,0,-3.0938594499,-1.4650295271,-0.4571633959 H,0,-2.1607006382,-1.3568497594,1.1364655481 H,0,-1.0129754913,1.9442075501,0.5800940604 C,0,1.3844946846,-0.4008088941,-0.3152280077 C,0,2.5897304405,-0.6816429072,0.1818535237 H,0,0.8148685917,-1.1895501312,-0.8075262896 H,0,3.0259846452,-1.6739833453,0.1018628438 H,0,3.1909193425,0.0726045267,0.6867883292 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5501 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0969 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.5049 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.1002 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.1013 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0971 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.5043 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3338 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0923 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.0869 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.3336 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.0904 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.0869 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.0887 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.447 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 113.4607 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 107.8213 calculate D2E/DX2 analytically ! ! A4 A(3,1,6) 109.9361 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 106.9304 calculate D2E/DX2 analytically ! ! A6 A(6,1,11) 109.0171 calculate D2E/DX2 analytically ! ! A7 A(1,2,4) 108.2748 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 109.1564 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 113.4685 calculate D2E/DX2 analytically ! ! A10 A(4,2,5) 106.5369 calculate D2E/DX2 analytically ! ! A11 A(4,2,12) 109.5107 calculate D2E/DX2 analytically ! ! A12 A(5,2,12) 109.6525 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 125.4962 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 115.5771 calculate D2E/DX2 analytically ! ! A15 A(7,6,8) 118.9261 calculate D2E/DX2 analytically ! ! A16 A(6,7,9) 121.8564 calculate D2E/DX2 analytically ! ! A17 A(6,7,10) 121.6207 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 116.5221 calculate D2E/DX2 analytically ! ! A19 A(2,12,13) 124.9335 calculate D2E/DX2 analytically ! ! A20 A(2,12,14) 115.8483 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 119.2141 calculate D2E/DX2 analytically ! ! A22 A(12,13,15) 121.8394 calculate D2E/DX2 analytically ! ! A23 A(12,13,16) 121.7374 calculate D2E/DX2 analytically ! ! A24 A(15,13,16) 116.4229 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 178.6385 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -65.7645 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,12) 56.848 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 55.4481 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,5) 171.0452 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,12) -66.3423 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,4) -65.3916 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,5) 50.2055 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,12) 172.818 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 119.7335 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) -59.9951 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,7) -3.1879 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,8) 177.0834 calculate D2E/DX2 analytically ! ! D14 D(11,1,6,7) -120.1028 calculate D2E/DX2 analytically ! ! D15 D(11,1,6,8) 60.1685 calculate D2E/DX2 analytically ! ! D16 D(1,2,12,13) -122.4838 calculate D2E/DX2 analytically ! ! D17 D(1,2,12,14) 56.7625 calculate D2E/DX2 analytically ! ! D18 D(4,2,12,13) 116.4175 calculate D2E/DX2 analytically ! ! D19 D(4,2,12,14) -64.3361 calculate D2E/DX2 analytically ! ! D20 D(5,2,12,13) -0.1459 calculate D2E/DX2 analytically ! ! D21 D(5,2,12,14) 179.1005 calculate D2E/DX2 analytically ! ! D22 D(1,6,7,9) 179.8032 calculate D2E/DX2 analytically ! ! D23 D(1,6,7,10) 0.1451 calculate D2E/DX2 analytically ! ! D24 D(8,6,7,9) -0.4764 calculate D2E/DX2 analytically ! ! D25 D(8,6,7,10) 179.8655 calculate D2E/DX2 analytically ! ! D26 D(2,12,13,15) 179.8283 calculate D2E/DX2 analytically ! ! D27 D(2,12,13,16) -0.3873 calculate D2E/DX2 analytically ! ! D28 D(14,12,13,15) 0.6054 calculate D2E/DX2 analytically ! ! D29 D(14,12,13,16) -179.6102 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667906 0.906410 0.460556 2 6 0 0.713908 0.943740 -0.240799 3 1 0 -0.554595 0.489324 1.468746 4 1 0 0.574218 1.341921 -1.258075 5 1 0 1.365575 1.652457 0.285189 6 6 0 -1.706324 0.129186 -0.302566 7 6 0 -2.350070 -0.949827 0.145066 8 1 0 -1.929177 0.498986 -1.305933 9 1 0 -3.093859 -1.465030 -0.457163 10 1 0 -2.160701 -1.356850 1.136466 11 1 0 -1.012975 1.944208 0.580094 12 6 0 1.384495 -0.400809 -0.315228 13 6 0 2.589730 -0.681643 0.181854 14 1 0 0.814869 -1.189550 -0.807526 15 1 0 3.025985 -1.673983 0.101863 16 1 0 3.190919 0.072605 0.686788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550065 0.000000 3 H 1.096926 2.176726 0.000000 4 H 2.164772 1.101323 3.071920 0.000000 5 H 2.173105 1.097093 2.537861 1.761915 0.000000 6 C 1.504907 2.554376 2.143297 2.754015 3.478847 7 C 2.524842 3.622493 2.654622 3.971445 4.538451 8 H 2.208457 2.884132 3.096516 2.641935 3.836347 9 H 3.514425 4.510884 3.738514 4.687774 5.491481 10 H 2.794215 3.931024 2.469483 4.527358 4.713303 11 H 1.100175 2.157991 1.765361 2.502159 2.414455 12 C 2.554019 1.504340 2.781181 2.140705 2.139336 13 C 3.634802 2.517780 3.593610 3.198515 2.637661 14 H 2.863513 2.209593 3.142525 2.582490 3.094238 15 H 4.520169 3.509358 4.401002 4.117799 3.722334 16 H 3.954358 2.784759 3.848894 3.498683 2.447263 6 7 8 9 10 6 C 0.000000 7 C 1.333811 0.000000 8 H 1.092319 2.093229 0.000000 9 H 2.119122 1.086893 2.436032 0.000000 10 H 2.117917 1.088302 3.076205 1.849903 0.000000 11 H 2.134039 3.217531 2.546603 4.126606 3.538898 12 C 3.135955 3.802666 3.573730 4.605254 3.948397 13 C 4.398658 4.947212 4.901828 5.772801 4.892217 14 H 2.889717 3.313871 3.260268 3.934056 3.558245 15 H 5.080328 5.424780 5.590824 6.148875 5.298366 16 H 4.996500 5.660512 5.510728 6.570494 5.557462 11 12 13 14 15 11 H 0.000000 12 C 3.471105 0.000000 13 C 4.475844 1.333623 0.000000 14 H 3.884191 1.090387 2.094511 0.000000 15 H 5.443639 2.118827 1.086948 2.439405 0.000000 16 H 4.602935 2.119275 1.088704 3.077601 1.849300 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667733 0.907483 0.458865 2 6 0 0.714264 0.943153 -0.242216 3 1 0 -0.554825 0.491964 1.467747 4 1 0 0.574974 1.339762 -1.260161 5 1 0 1.366083 1.652454 0.282795 6 6 0 -1.706272 0.129447 -0.303263 7 6 0 -2.350547 -0.948598 0.145937 8 1 0 -1.928740 0.497730 -1.307273 9 1 0 -3.094393 -1.464472 -0.455647 10 1 0 -2.161574 -1.354111 1.138031 11 1 0 -1.012425 1.945605 0.576663 12 6 0 1.384343 -0.401776 -0.314336 13 6 0 2.589349 -0.682286 0.183482 14 1 0 0.814526 -1.191080 -0.805511 15 1 0 3.025235 -1.674923 0.105182 16 1 0 3.190712 0.072532 0.687356 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1239166 1.8530092 1.6084087 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6564272554 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Physical Comp\6-31 G\Frequency\Frequency analysis of hexadiene (Gauch 3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611326051 A.U. after 1 cycles NFock= 1 Conv=0.40D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.99D+01 4.48D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.49D+00 5.48D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.21D-02 2.84D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.08D-05 9.22D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.13D-08 1.87D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 9.86D-12 3.61D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 5.65D-15 8.09D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 259 with 51 vectors. Isotropic polarizability for W= 0.000000 62.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -10.18780 -10.18757 -10.18745 -10.18299 -10.17672 Alpha occ. eigenvalues -- -10.17336 -0.80868 -0.76470 -0.70976 -0.62991 Alpha occ. eigenvalues -- -0.55953 -0.54252 -0.47013 -0.45613 -0.42931 Alpha occ. eigenvalues -- -0.42696 -0.39001 -0.36727 -0.36037 -0.33545 Alpha occ. eigenvalues -- -0.32806 -0.25783 -0.24531 Alpha virt. eigenvalues -- 0.01895 0.02875 0.11464 0.12527 0.13012 Alpha virt. eigenvalues -- 0.13416 0.15062 0.17372 0.18031 0.18914 Alpha virt. eigenvalues -- 0.19368 0.20132 0.23662 0.29427 0.31094 Alpha virt. eigenvalues -- 0.37081 0.37669 0.49247 0.49562 0.52621 Alpha virt. eigenvalues -- 0.53931 0.55691 0.57965 0.61598 0.62888 Alpha virt. eigenvalues -- 0.63968 0.66346 0.67698 0.68847 0.70129 Alpha virt. eigenvalues -- 0.72174 0.76125 0.83444 0.84663 0.85764 Alpha virt. eigenvalues -- 0.86519 0.88732 0.89635 0.92168 0.92669 Alpha virt. eigenvalues -- 0.93623 0.96698 0.97775 1.00065 1.07860 Alpha virt. eigenvalues -- 1.13998 1.15134 1.23594 1.27712 1.38495 Alpha virt. eigenvalues -- 1.42066 1.47721 1.51539 1.57226 1.63062 Alpha virt. eigenvalues -- 1.68437 1.70979 1.80615 1.84156 1.87284 Alpha virt. eigenvalues -- 1.89303 1.94703 1.98370 1.98756 2.05204 Alpha virt. eigenvalues -- 2.09398 2.17585 2.19320 2.23499 2.24567 Alpha virt. eigenvalues -- 2.33384 2.36190 2.43013 2.48744 2.50202 Alpha virt. eigenvalues -- 2.57079 2.61741 2.77959 2.79514 2.87505 Alpha virt. eigenvalues -- 2.89357 4.10899 4.13175 4.18471 4.33294 Alpha virt. eigenvalues -- 4.42168 4.50182 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.052128 0.344348 0.365738 -0.045865 -0.029080 0.402609 2 C 0.344348 5.066819 -0.036367 0.365031 0.363199 -0.046762 3 H 0.365738 -0.036367 0.589696 0.005777 -0.002247 -0.039238 4 H -0.045865 0.365031 0.005777 0.606776 -0.034615 -0.005516 5 H -0.029080 0.363199 -0.002247 -0.034615 0.596516 0.004301 6 C 0.402609 -0.046762 -0.039238 -0.005516 0.004301 4.767157 7 C -0.035074 -0.001436 -0.006386 0.000216 -0.000092 0.684233 8 H -0.058260 -0.001366 0.005396 0.004472 -0.000070 0.366350 9 H 0.005030 -0.000124 0.000059 0.000004 0.000003 -0.024806 10 H -0.012311 0.000224 0.006843 0.000021 -0.000008 -0.034779 11 H 0.359646 -0.037631 -0.033729 -0.002237 -0.003730 -0.034343 12 C -0.046123 0.396004 -0.002266 -0.036290 -0.039737 -0.003547 13 C -0.000929 -0.034875 0.001487 0.000169 -0.006145 0.000201 14 H -0.003540 -0.058155 0.000037 -0.001075 0.005396 0.008134 15 H -0.000119 0.005046 -0.000045 -0.000217 0.000048 0.000003 16 H 0.000134 -0.012372 0.000048 0.000194 0.007215 0.000008 7 8 9 10 11 12 1 C -0.035074 -0.058260 0.005030 -0.012311 0.359646 -0.046123 2 C -0.001436 -0.001366 -0.000124 0.000224 -0.037631 0.396004 3 H -0.006386 0.005396 0.000059 0.006843 -0.033729 -0.002266 4 H 0.000216 0.004472 0.000004 0.000021 -0.002237 -0.036290 5 H -0.000092 -0.000070 0.000003 -0.000008 -0.003730 -0.039737 6 C 0.684233 0.366350 -0.024806 -0.034779 -0.034343 -0.003547 7 C 5.007707 -0.047382 0.364638 0.369249 0.000922 0.000554 8 H -0.047382 0.612374 -0.008280 0.006122 -0.002035 -0.000443 9 H 0.364638 -0.008280 0.568971 -0.043584 -0.000211 -0.000029 10 H 0.369249 0.006122 -0.043584 0.570682 0.000150 0.000019 11 H 0.000922 -0.002035 -0.000211 0.000150 0.604183 0.005394 12 C 0.000554 -0.000443 -0.000029 0.000019 0.005394 4.771178 13 C 0.000120 -0.000007 0.000001 -0.000009 -0.000036 0.685323 14 H 0.002271 0.000133 0.000035 0.000054 0.000064 0.366773 15 H 0.000002 0.000000 0.000000 0.000000 0.000003 -0.026027 16 H -0.000001 0.000000 0.000000 0.000000 -0.000015 -0.034917 13 14 15 16 1 C -0.000929 -0.003540 -0.000119 0.000134 2 C -0.034875 -0.058155 0.005046 -0.012372 3 H 0.001487 0.000037 -0.000045 0.000048 4 H 0.000169 -0.001075 -0.000217 0.000194 5 H -0.006145 0.005396 0.000048 0.007215 6 C 0.000201 0.008134 0.000003 0.000008 7 C 0.000120 0.002271 0.000002 -0.000001 8 H -0.000007 0.000133 0.000000 0.000000 9 H 0.000001 0.000035 0.000000 0.000000 10 H -0.000009 0.000054 0.000000 0.000000 11 H -0.000036 0.000064 0.000003 -0.000015 12 C 0.685323 0.366773 -0.026027 -0.034917 13 C 5.009325 -0.045438 0.366545 0.367735 14 H -0.045438 0.593644 -0.007779 0.005909 15 H 0.366545 -0.007779 0.569415 -0.044166 16 H 0.367735 0.005909 -0.044166 0.577879 Mulliken charges: 1 1 C -0.298330 2 C -0.311581 3 H 0.145197 4 H 0.143154 5 H 0.139046 6 C -0.044005 7 C -0.339540 8 H 0.122994 9 H 0.138292 10 H 0.137326 11 H 0.143603 12 C -0.035868 13 C -0.343466 14 H 0.133537 15 H 0.137290 16 H 0.132349 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009530 2 C -0.029380 6 C 0.078990 7 C -0.063921 12 C 0.097668 13 C -0.073827 APT charges: 1 1 C 0.113053 2 C 0.129787 3 H -0.036746 4 H -0.050496 5 H -0.055184 6 C 0.059708 7 C -0.099566 8 H -0.012117 9 H 0.018816 10 H 0.019570 11 H -0.066346 12 C 0.030849 13 C -0.088678 14 H 0.008822 15 H 0.015555 16 H 0.012972 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009961 2 C 0.024107 6 C 0.047590 7 C -0.061179 12 C 0.039671 13 C -0.060150 Electronic spatial extent (au): = 790.8808 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1519 Y= 0.3582 Z= -0.0768 Tot= 0.3966 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1507 YY= -36.8651 ZZ= -38.0964 XY= 0.6874 XZ= 1.5901 YZ= -0.0487 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1133 YY= 1.1723 ZZ= -0.0590 XY= 0.6874 XZ= 1.5901 YZ= -0.0487 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.9833 YYY= 0.1359 ZZZ= -0.1790 XYY= 0.4631 XXY= -4.3214 XXZ= 0.8354 XZZ= -3.5176 YZZ= 0.6925 YYZ= -0.0953 XYZ= 1.6104 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -788.3513 YYYY= -211.6798 ZZZZ= -92.0232 XXXY= 9.8061 XXXZ= 24.2835 YYYX= -3.9583 YYYZ= 1.4254 ZZZX= 1.1256 ZZZY= -2.1199 XXYY= -153.9089 XXZZ= -148.3699 YYZZ= -51.0186 XXYZ= 1.7759 YYXZ= -0.5297 ZZXY= 3.1338 N-N= 2.156564272554D+02 E-N=-9.733141955043D+02 KE= 2.322206281514D+02 Exact polarizability: 76.215 4.978 62.688 7.833 -2.911 47.976 Approx polarizability: 98.146 8.456 90.833 12.859 -8.105 70.352 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0006 -0.0004 0.0003 2.1011 3.5412 6.4601 Low frequencies --- 73.5488 100.9878 123.9092 Diagonal vibrational polarizability: 3.1773345 1.4061204 2.2385065 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 73.5486 100.9876 123.9092 Red. masses -- 2.8852 2.0800 2.1250 Frc consts -- 0.0092 0.0125 0.0192 IR Inten -- 0.0138 0.0827 0.1455 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 -0.02 0.02 -0.07 -0.02 -0.07 0.10 -0.04 2 6 0.00 0.08 -0.04 0.03 0.05 0.02 0.02 0.06 0.14 3 1 0.05 0.12 -0.01 0.02 -0.07 -0.02 -0.20 0.26 0.04 4 1 0.01 0.14 -0.02 0.05 0.19 0.08 0.16 0.14 0.15 5 1 0.03 0.02 0.00 0.00 0.00 0.15 0.01 -0.03 0.26 6 6 0.02 0.02 0.04 0.07 -0.12 -0.03 0.09 -0.08 -0.07 7 6 0.23 -0.11 0.02 -0.14 0.06 0.09 0.05 -0.02 0.03 8 1 -0.13 0.07 0.09 0.25 -0.29 -0.14 0.25 -0.30 -0.19 9 1 0.24 -0.17 0.06 -0.12 0.03 0.09 0.18 -0.18 0.01 10 1 0.40 -0.16 -0.03 -0.33 0.23 0.20 -0.10 0.20 0.15 11 1 -0.01 0.08 -0.04 -0.05 -0.09 -0.01 -0.14 0.10 -0.25 12 6 -0.07 0.05 -0.12 0.07 0.08 -0.14 -0.08 0.01 0.09 13 6 -0.20 -0.12 0.11 -0.04 -0.02 0.06 -0.01 -0.07 -0.13 14 1 -0.03 0.16 -0.34 0.18 0.18 -0.44 -0.21 0.04 0.19 15 1 -0.27 -0.15 0.06 -0.01 0.01 -0.06 -0.09 -0.10 -0.22 16 1 -0.25 -0.24 0.34 -0.16 -0.12 0.36 0.14 -0.12 -0.24 4 5 6 A A A Frequencies -- 261.1843 343.6273 402.0823 Red. masses -- 2.0304 1.9763 1.9840 Frc consts -- 0.0816 0.1375 0.1890 IR Inten -- 0.2218 2.6551 0.5015 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.03 0.11 -0.04 0.09 0.08 -0.03 0.13 0.03 2 6 -0.03 0.05 -0.10 -0.06 -0.15 0.04 -0.01 0.02 -0.05 3 1 0.22 -0.13 0.05 -0.13 0.22 0.14 -0.01 0.43 0.15 4 1 -0.23 -0.09 -0.13 -0.09 -0.12 0.05 -0.11 -0.15 -0.10 5 1 0.04 0.14 -0.30 0.04 -0.21 -0.02 -0.03 0.16 -0.21 6 6 0.17 -0.06 0.03 0.06 0.04 0.03 -0.02 -0.04 0.15 7 6 -0.01 0.01 -0.06 0.05 0.03 -0.03 -0.10 -0.09 -0.07 8 1 0.41 -0.13 -0.05 0.29 -0.09 -0.07 0.05 -0.05 0.12 9 1 0.11 0.04 -0.22 0.25 -0.09 -0.17 0.02 0.04 -0.32 10 1 -0.29 0.04 0.01 -0.17 0.14 0.06 -0.33 -0.26 -0.09 11 1 0.00 -0.08 0.23 0.06 0.14 -0.12 -0.04 0.16 -0.29 12 6 -0.10 0.02 0.03 -0.03 -0.13 -0.09 0.09 0.05 0.01 13 6 -0.10 0.02 0.00 -0.01 0.10 0.00 0.07 -0.09 0.00 14 1 -0.23 -0.03 0.26 0.16 -0.13 -0.30 0.12 0.09 -0.08 15 1 -0.20 -0.04 0.20 0.30 0.24 -0.09 -0.04 -0.13 -0.14 16 1 0.01 0.08 -0.22 -0.31 0.21 0.18 0.16 -0.23 0.12 7 8 9 A A A Frequencies -- 464.0839 617.5509 689.2282 Red. masses -- 1.7929 1.4248 1.5175 Frc consts -- 0.2275 0.3201 0.4247 IR Inten -- 0.4094 4.6941 11.5257 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.03 -0.07 -0.04 0.02 0.02 -0.06 -0.01 0.06 2 6 0.12 0.02 0.03 0.03 0.01 -0.03 -0.06 -0.03 0.04 3 1 0.11 0.21 0.01 0.01 -0.10 -0.03 -0.25 0.24 0.18 4 1 0.32 0.27 0.10 0.09 0.25 0.06 -0.26 0.07 0.10 5 1 0.16 -0.21 0.29 0.01 -0.12 0.18 -0.05 -0.01 0.00 6 6 0.02 -0.06 0.08 -0.11 0.06 0.03 0.09 -0.03 -0.04 7 6 -0.08 -0.06 -0.02 0.00 -0.03 0.00 0.02 0.04 0.00 8 1 -0.15 0.05 0.16 0.13 -0.17 -0.10 -0.05 0.17 0.07 9 1 -0.21 0.20 -0.08 0.35 -0.34 -0.17 -0.25 0.23 0.17 10 1 -0.07 -0.32 -0.13 -0.24 0.18 0.13 0.23 -0.07 -0.09 11 1 0.03 0.03 -0.24 0.10 0.05 0.16 -0.10 0.01 -0.29 12 6 -0.07 -0.05 -0.04 0.06 -0.01 -0.10 0.07 0.02 -0.12 13 6 -0.07 0.08 0.00 0.02 -0.02 0.03 0.01 -0.02 0.02 14 1 -0.15 -0.07 0.08 -0.06 -0.10 0.19 -0.03 -0.09 0.17 15 1 0.05 0.12 0.21 -0.14 -0.12 0.43 -0.19 -0.14 0.44 16 1 -0.17 0.26 -0.15 0.14 0.08 -0.26 0.15 0.06 -0.25 10 11 12 A A A Frequencies -- 841.4487 851.0622 938.8076 Red. masses -- 2.0062 1.9412 1.3434 Frc consts -- 0.8369 0.8284 0.6976 IR Inten -- 2.5661 1.3228 40.0970 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.10 0.13 -0.11 0.11 0.00 0.00 0.00 0.01 2 6 0.15 0.09 0.03 -0.09 0.10 -0.09 0.00 0.00 -0.01 3 1 -0.12 -0.02 0.09 0.18 -0.25 -0.18 0.01 0.03 0.02 4 1 -0.15 -0.22 -0.05 0.21 0.33 -0.03 -0.01 0.04 0.01 5 1 0.35 0.23 -0.40 -0.06 -0.13 0.20 0.00 -0.01 0.01 6 6 -0.06 -0.05 -0.10 0.09 -0.04 0.01 0.00 0.00 0.00 7 6 -0.06 -0.06 -0.02 0.02 0.02 0.02 -0.01 0.01 0.00 8 1 -0.09 0.00 -0.08 -0.07 -0.02 0.05 0.02 0.02 0.00 9 1 -0.17 -0.21 0.24 -0.13 0.29 -0.03 0.03 -0.07 0.01 10 1 0.16 0.10 0.01 -0.03 -0.18 -0.05 0.06 0.01 -0.02 11 1 -0.13 0.05 0.22 -0.34 -0.02 0.45 0.00 0.00 -0.03 12 6 0.00 -0.07 -0.03 0.01 -0.12 0.00 0.02 0.01 -0.04 13 6 0.01 -0.04 -0.01 0.07 -0.06 0.02 -0.07 -0.04 0.15 14 1 -0.14 0.05 -0.06 0.13 -0.19 -0.02 0.00 -0.01 0.02 15 1 0.28 0.07 0.16 0.24 0.01 0.04 0.29 0.18 -0.62 16 1 -0.24 0.18 -0.03 -0.01 0.02 0.02 0.29 0.17 -0.59 13 14 15 A A A Frequencies -- 940.3044 956.2424 977.1206 Red. masses -- 1.3474 1.4708 1.4542 Frc consts -- 0.7019 0.7924 0.8180 IR Inten -- 34.6643 2.4020 3.0058 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.04 -0.08 -0.09 0.02 -0.10 0.02 2 6 0.00 0.02 0.00 0.02 0.05 0.06 -0.04 0.10 -0.07 3 1 -0.02 0.00 0.00 -0.20 -0.10 -0.08 0.15 0.29 0.17 4 1 -0.01 -0.01 0.00 -0.14 -0.19 -0.01 0.03 0.26 -0.01 5 1 -0.02 0.04 -0.01 -0.13 0.32 -0.11 -0.19 0.07 0.16 6 6 0.04 -0.03 -0.01 0.00 0.04 0.05 -0.01 0.02 0.04 7 6 -0.11 0.10 0.07 0.08 0.03 0.04 -0.01 0.00 -0.06 8 1 -0.02 0.02 0.02 -0.09 -0.10 0.02 0.22 0.28 0.08 9 1 0.52 -0.38 -0.29 0.13 0.30 -0.26 -0.01 -0.27 0.18 10 1 0.46 -0.41 -0.25 -0.31 -0.13 0.04 0.14 0.35 0.06 11 1 -0.04 -0.02 -0.03 -0.07 -0.09 -0.10 -0.11 -0.10 -0.34 12 6 0.00 -0.01 0.00 0.02 -0.01 -0.02 -0.01 -0.05 0.04 13 6 0.01 -0.01 -0.01 0.00 -0.07 -0.01 0.04 -0.06 -0.02 14 1 -0.02 0.01 -0.01 -0.22 0.17 -0.05 -0.07 0.01 0.01 15 1 0.04 0.00 0.08 0.36 0.07 0.18 0.30 0.05 0.06 16 1 -0.06 0.02 0.02 -0.27 0.23 -0.14 -0.21 0.07 0.10 16 17 18 A A A Frequencies -- 1031.3047 1040.0430 1043.0756 Red. masses -- 1.7427 1.0829 1.3848 Frc consts -- 1.0920 0.6902 0.8877 IR Inten -- 3.5121 8.5789 12.9045 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.08 -0.05 0.00 0.01 0.00 -0.09 -0.06 0.03 2 6 -0.14 0.01 0.08 0.00 -0.01 0.01 0.08 0.00 -0.06 3 1 0.22 0.00 -0.09 0.08 0.00 -0.01 -0.18 0.03 0.07 4 1 -0.20 0.02 0.09 0.06 -0.09 -0.04 0.15 0.01 -0.07 5 1 -0.24 0.12 0.06 -0.07 0.02 0.04 0.10 -0.05 -0.01 6 6 -0.06 0.02 -0.01 0.01 -0.01 0.00 -0.05 0.06 0.06 7 6 -0.03 -0.04 -0.01 -0.01 0.00 -0.01 0.02 0.01 0.00 8 1 0.32 -0.39 -0.25 -0.06 0.11 0.06 0.59 -0.37 -0.24 9 1 -0.22 0.03 0.16 0.02 -0.07 0.02 -0.19 0.23 0.08 10 1 0.25 -0.19 -0.13 -0.02 0.09 0.03 0.31 -0.25 -0.16 11 1 0.35 0.12 0.12 -0.02 0.00 0.01 -0.14 -0.06 -0.06 12 6 0.01 0.00 -0.01 -0.03 -0.01 0.07 -0.02 0.00 0.03 13 6 0.02 -0.05 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 14 1 -0.04 0.05 -0.04 0.30 0.22 -0.68 0.07 0.04 -0.13 15 1 0.18 0.00 0.16 -0.12 -0.08 0.31 -0.08 -0.01 -0.02 16 1 -0.09 0.10 -0.09 0.16 0.14 -0.42 0.05 -0.01 -0.04 19 20 21 A A A Frequencies -- 1112.3613 1164.3011 1249.1684 Red. masses -- 1.5208 1.8497 1.3964 Frc consts -- 1.1087 1.4774 1.2838 IR Inten -- 3.1889 3.7859 1.3254 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.05 0.03 -0.02 0.00 0.12 0.04 -0.02 0.08 2 6 -0.01 0.11 -0.02 0.00 -0.08 -0.14 -0.04 0.01 0.03 3 1 -0.26 0.08 0.12 -0.15 0.07 0.16 0.57 0.33 0.16 4 1 -0.44 0.39 0.15 0.11 0.25 -0.02 0.34 -0.25 -0.12 5 1 0.21 -0.04 -0.09 -0.09 -0.23 0.20 -0.01 0.00 0.01 6 6 -0.05 0.01 -0.06 0.00 -0.03 -0.10 -0.09 0.00 -0.11 7 6 0.03 0.00 0.04 0.02 0.00 0.04 0.04 0.02 0.05 8 1 -0.21 -0.18 -0.10 -0.23 -0.10 -0.07 -0.07 -0.07 -0.14 9 1 0.09 0.13 -0.15 0.00 0.15 -0.07 0.10 0.19 -0.16 10 1 -0.18 -0.15 0.01 -0.11 -0.17 -0.01 -0.13 -0.15 0.00 11 1 0.10 -0.01 -0.19 0.49 0.18 -0.03 -0.38 -0.14 -0.09 12 6 -0.05 -0.10 0.04 0.00 0.11 0.07 0.01 0.00 -0.03 13 6 0.02 0.03 0.01 0.01 -0.07 -0.02 -0.01 0.00 0.00 14 1 0.28 -0.22 -0.15 -0.17 0.30 -0.02 0.00 -0.03 0.03 15 1 -0.08 -0.02 -0.08 0.28 0.05 0.08 -0.04 -0.01 0.02 16 1 0.19 -0.11 0.03 -0.25 0.15 -0.03 0.01 0.00 -0.02 22 23 24 A A A Frequencies -- 1279.0903 1332.5361 1336.7974 Red. masses -- 1.3000 1.2265 1.2319 Frc consts -- 1.2531 1.2832 1.2970 IR Inten -- 0.4921 1.4771 1.1757 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.04 -0.02 -0.01 -0.02 -0.02 0.01 -0.03 2 6 -0.05 -0.05 0.01 -0.01 0.04 0.02 0.00 -0.02 0.00 3 1 0.00 -0.05 -0.07 -0.04 -0.03 -0.02 0.13 -0.02 -0.06 4 1 -0.19 0.13 0.10 0.12 -0.06 -0.03 -0.17 0.10 0.06 5 1 0.57 -0.48 -0.18 0.11 0.01 -0.08 0.11 -0.08 -0.05 6 6 -0.02 0.01 0.03 0.00 0.01 -0.04 -0.01 0.02 -0.06 7 6 0.00 0.01 -0.01 0.00 -0.04 0.05 0.00 -0.05 0.07 8 1 0.01 -0.04 0.00 0.33 0.41 0.03 0.43 0.52 0.02 9 1 0.03 -0.03 -0.01 -0.01 -0.01 0.02 0.00 0.01 0.00 10 1 0.02 0.06 0.01 -0.15 -0.19 0.02 -0.19 -0.25 0.03 11 1 -0.46 -0.16 -0.02 0.22 0.07 -0.01 0.04 0.03 0.00 12 6 0.00 0.10 0.04 0.03 0.05 0.02 -0.03 -0.03 -0.01 13 6 0.01 -0.06 -0.01 -0.06 -0.04 -0.04 0.05 0.03 0.03 14 1 0.05 0.09 0.02 0.53 -0.39 0.15 -0.40 0.30 -0.13 15 1 0.19 0.02 0.11 0.01 -0.01 0.01 0.04 0.01 0.02 16 1 -0.11 0.08 -0.05 -0.25 0.14 -0.09 0.22 -0.13 0.07 25 26 27 A A A Frequencies -- 1361.3765 1378.0510 1472.9059 Red. masses -- 1.3154 1.3638 1.1757 Frc consts -- 1.4364 1.5259 1.5028 IR Inten -- 1.5873 8.5190 1.5426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.02 -0.03 -0.06 -0.06 -0.01 -0.03 -0.01 0.02 2 6 0.08 -0.03 0.02 -0.09 0.09 0.04 0.03 0.00 0.00 3 1 0.71 0.11 -0.07 0.06 0.03 0.01 0.16 -0.09 -0.05 4 1 -0.48 0.17 0.18 0.38 -0.19 -0.14 -0.12 -0.16 -0.04 5 1 0.07 0.02 -0.03 0.46 -0.21 -0.23 -0.05 -0.05 0.16 6 6 -0.01 -0.03 0.01 0.01 -0.02 0.03 0.05 0.07 0.00 7 6 0.01 0.03 -0.01 0.00 0.01 -0.02 0.01 0.02 -0.02 8 1 -0.04 -0.08 0.00 -0.08 -0.10 0.03 -0.14 -0.16 -0.05 9 1 0.01 0.14 -0.10 0.00 0.05 -0.04 -0.09 -0.35 0.39 10 1 0.14 0.13 -0.01 0.11 0.13 0.00 -0.32 -0.34 -0.09 11 1 0.22 0.09 -0.01 0.52 0.14 -0.07 -0.05 0.00 -0.17 12 6 0.00 0.01 0.02 -0.04 -0.01 -0.03 -0.05 0.03 -0.02 13 6 -0.01 -0.01 -0.01 0.03 0.00 0.02 -0.02 0.00 -0.01 14 1 0.12 -0.07 0.02 -0.09 0.03 -0.04 0.12 -0.12 0.03 15 1 0.00 0.00 -0.03 0.15 0.04 0.11 0.32 0.12 0.18 16 1 -0.07 0.03 -0.01 0.21 -0.14 0.04 0.24 -0.23 0.05 28 29 30 A A A Frequencies -- 1479.3945 1509.4130 1515.0548 Red. masses -- 1.1909 1.1074 1.1160 Frc consts -- 1.5356 1.4865 1.5093 IR Inten -- 1.5787 9.5615 2.1618 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.01 0.00 -0.03 -0.05 -0.01 -0.04 -0.06 2 6 -0.04 0.01 0.01 0.01 0.06 -0.02 0.00 -0.06 0.01 3 1 0.15 -0.07 -0.04 -0.09 0.40 0.15 -0.07 0.50 0.19 4 1 0.09 0.12 0.03 -0.31 -0.40 -0.14 0.19 0.34 0.13 5 1 0.16 -0.02 -0.17 0.07 -0.34 0.42 -0.01 0.23 -0.35 6 6 0.04 0.05 0.00 0.01 0.01 0.00 0.02 0.01 0.00 7 6 0.01 0.02 -0.02 0.00 0.00 0.00 0.01 0.01 -0.01 8 1 -0.11 -0.13 -0.03 -0.01 0.01 0.00 -0.06 -0.04 0.00 9 1 -0.06 -0.26 0.29 -0.01 -0.05 0.05 -0.02 -0.12 0.13 10 1 -0.23 -0.24 -0.07 -0.05 -0.04 -0.01 -0.11 -0.10 -0.03 11 1 0.06 0.02 -0.16 0.06 -0.05 0.42 0.01 -0.08 0.51 12 6 0.07 -0.05 0.02 0.02 -0.01 0.00 -0.01 0.01 0.00 13 6 0.03 0.01 0.02 0.01 0.00 0.01 -0.01 0.00 0.00 14 1 -0.15 0.15 -0.04 -0.05 0.03 0.01 0.03 -0.01 -0.01 15 1 -0.44 -0.16 -0.25 -0.12 -0.05 -0.08 0.10 0.04 0.06 16 1 -0.33 0.33 -0.07 -0.10 0.09 -0.01 0.07 -0.07 0.00 31 32 33 A A A Frequencies -- 1731.8532 1732.7230 3011.1957 Red. masses -- 4.4461 4.4690 1.0672 Frc consts -- 7.8569 7.9052 5.7014 IR Inten -- 6.7413 6.2800 26.2774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.00 -0.02 -0.01 0.00 0.01 -0.02 0.00 2 6 0.01 -0.02 0.00 -0.05 0.03 -0.01 0.01 0.04 -0.06 3 1 0.12 0.11 0.04 0.07 0.02 0.00 0.00 0.00 -0.02 4 1 0.05 -0.01 0.00 -0.06 0.09 0.02 0.13 -0.32 0.85 5 1 -0.03 0.05 -0.03 0.12 -0.13 -0.01 -0.19 -0.20 -0.17 6 6 0.22 0.32 -0.08 0.07 0.10 -0.02 0.00 0.00 0.00 7 6 -0.18 -0.28 0.11 -0.06 -0.09 0.03 0.00 0.00 0.00 8 1 -0.27 -0.20 -0.21 -0.08 -0.06 -0.07 0.00 0.00 -0.01 9 1 -0.10 0.12 -0.40 -0.03 0.04 -0.13 0.00 0.00 0.00 10 1 0.33 0.23 0.27 0.11 0.07 0.09 0.00 0.00 0.00 11 1 -0.10 -0.06 -0.04 -0.02 0.00 -0.03 -0.07 0.22 0.02 12 6 -0.11 0.05 -0.04 0.35 -0.14 0.13 0.00 0.00 0.00 13 6 0.10 -0.03 0.04 -0.32 0.09 -0.13 0.00 0.00 0.00 14 1 0.06 -0.11 -0.01 -0.17 0.36 0.02 -0.01 -0.01 0.00 15 1 -0.07 -0.11 -0.06 0.21 0.33 0.19 0.00 -0.01 0.00 16 1 -0.06 0.14 0.01 0.19 -0.44 -0.03 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 3022.1694 3072.5205 3081.6802 Red. masses -- 1.0657 1.0942 1.0969 Frc consts -- 5.7348 6.0860 6.1377 IR Inten -- 36.1231 26.0050 25.3975 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 -0.04 0.01 -0.03 0.02 -0.01 0.05 -0.06 2 6 0.00 -0.01 0.02 -0.04 -0.04 -0.05 -0.02 -0.01 -0.03 3 1 0.05 -0.16 0.35 -0.04 0.14 -0.34 0.09 -0.32 0.77 4 1 -0.03 0.08 -0.21 0.02 -0.09 0.19 0.02 -0.08 0.20 5 1 -0.02 -0.03 -0.02 0.51 0.56 0.42 0.23 0.25 0.18 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.02 0.01 -0.02 0.05 -0.03 0.05 -0.13 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 11 1 -0.28 0.84 0.08 -0.08 0.23 0.03 0.08 -0.26 -0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.01 0.01 -0.04 -0.05 -0.03 -0.02 -0.02 -0.02 15 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 3130.5414 3149.1448 3156.0370 Red. masses -- 1.0850 1.0619 1.0648 Frc consts -- 6.2647 6.2044 6.2488 IR Inten -- 30.4008 19.7996 5.9100 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.02 -0.05 0.12 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.03 -0.04 -0.03 0.00 0.00 0.00 6 6 -0.02 0.03 -0.07 0.00 0.00 0.00 0.00 0.01 -0.02 7 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.03 -0.05 0.03 8 1 0.20 -0.32 0.88 0.00 0.00 -0.01 0.04 -0.06 0.17 9 1 -0.14 -0.09 -0.11 0.00 0.00 0.00 0.41 0.28 0.34 10 1 0.02 -0.03 0.08 0.00 0.00 0.00 -0.14 0.28 -0.70 11 1 0.02 -0.06 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 12 6 0.00 0.00 0.00 0.02 0.03 0.02 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.05 -0.01 0.02 0.00 0.00 0.00 14 1 -0.01 -0.01 -0.01 -0.28 -0.39 -0.24 -0.03 -0.04 -0.03 15 1 0.00 0.00 0.00 -0.22 0.52 0.05 0.01 -0.02 0.00 16 1 0.00 0.00 0.00 -0.33 -0.44 -0.28 0.02 0.03 0.02 40 41 42 A A A Frequencies -- 3157.9287 3231.3045 3234.1612 Red. masses -- 1.0879 1.1152 1.1158 Frc consts -- 6.3922 6.8607 6.8765 IR Inten -- 5.8559 22.2645 21.6868 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 0.01 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.03 0.03 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 0.08 8 1 0.00 -0.01 0.02 0.00 0.00 0.00 -0.02 0.03 -0.09 9 1 0.03 0.02 0.03 0.00 0.00 0.00 -0.53 -0.37 -0.42 10 1 -0.01 0.02 -0.05 0.00 0.00 0.00 -0.10 0.24 -0.56 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 6 -0.04 -0.05 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 13 6 0.04 0.01 0.02 0.00 0.09 0.03 0.00 0.00 0.00 14 1 0.43 0.59 0.37 -0.07 -0.10 -0.06 0.00 0.00 0.00 15 1 -0.09 0.23 0.02 0.32 -0.72 -0.06 0.00 0.00 0.00 16 1 -0.28 -0.36 -0.23 -0.33 -0.41 -0.28 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 253.33553 973.951581122.06629 X 0.99995 0.00728 0.00648 Y -0.00727 0.99997 -0.00136 Z -0.00649 0.00132 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.34189 0.08893 0.07719 Rotational constants (GHZ): 7.12392 1.85301 1.60841 Zero-point vibrational energy 374415.1 (Joules/Mol) 89.48736 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.82 145.30 178.28 375.79 494.40 (Kelvin) 578.51 667.71 888.52 991.64 1210.66 1224.49 1350.73 1352.89 1375.82 1405.86 1483.82 1496.39 1500.75 1600.44 1675.17 1797.27 1840.32 1917.22 1923.35 1958.71 1982.71 2119.18 2128.52 2171.71 2179.82 2491.75 2493.00 4332.43 4348.22 4420.67 4433.84 4504.15 4530.91 4540.83 4543.55 4649.12 4653.23 Zero-point correction= 0.142607 (Hartree/Particle) Thermal correction to Energy= 0.149849 Thermal correction to Enthalpy= 0.150793 Thermal correction to Gibbs Free Energy= 0.111153 Sum of electronic and zero-point Energies= -234.468719 Sum of electronic and thermal Energies= -234.461477 Sum of electronic and thermal Enthalpies= -234.460533 Sum of electronic and thermal Free Energies= -234.500173 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.031 25.375 83.429 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.118 Vibrational 92.254 19.414 17.183 Vibration 1 0.599 1.966 4.056 Vibration 2 0.604 1.948 3.435 Vibration 3 0.610 1.929 3.038 Vibration 4 0.669 1.744 1.654 Vibration 5 0.722 1.588 1.195 Vibration 6 0.768 1.466 0.955 Vibration 7 0.822 1.330 0.754 Vibration 8 0.977 0.995 0.420 Q Log10(Q) Ln(Q) Total Bot 0.747030D-51 -51.126662 -117.723489 Total V=0 0.293733D+15 14.467952 33.313692 Vib (Bot) 0.135696D-63 -63.867432 -147.060196 Vib (Bot) 1 0.280279D+01 0.447590 1.030615 Vib (Bot) 2 0.203182D+01 0.307885 0.708931 Vib (Bot) 3 0.164774D+01 0.216888 0.499402 Vib (Bot) 4 0.743224D+00 -0.128880 -0.296758 Vib (Bot) 5 0.539124D+00 -0.268311 -0.617809 Vib (Bot) 6 0.442607D+00 -0.353982 -0.815074 Vib (Bot) 7 0.365262D+00 -0.437395 -1.007139 Vib (Bot) 8 0.237419D+00 -0.624484 -1.437927 Vib (V=0) 0.533559D+02 1.727183 3.976985 Vib (V=0) 1 0.334704D+01 0.524661 1.208076 Vib (V=0) 2 0.259244D+01 0.413708 0.952598 Vib (V=0) 3 0.222193D+01 0.346730 0.798375 Vib (V=0) 4 0.139576D+01 0.144810 0.333437 Vib (V=0) 5 0.123529D+01 0.091770 0.211308 Vib (V=0) 6 0.116776D+01 0.067353 0.155086 Vib (V=0) 7 0.111921D+01 0.048910 0.112620 Vib (V=0) 8 0.105351D+01 0.022637 0.052123 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.188353D+06 5.274972 12.146073 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000007 -0.000000116 0.000000284 2 6 0.000000014 0.000000098 0.000000145 3 1 0.000000142 -0.000000379 0.000000195 4 1 -0.000000123 0.000000337 0.000000295 5 1 0.000000008 -0.000000067 0.000000303 6 6 -0.000000030 0.000000089 0.000000204 7 6 -0.000000016 -0.000000072 -0.000000031 8 1 -0.000000123 0.000000354 0.000000297 9 1 -0.000000032 0.000000126 -0.000000102 10 1 0.000000113 -0.000000289 -0.000000159 11 1 0.000000047 -0.000000151 0.000000605 12 6 -0.000000027 0.000000092 -0.000000220 13 6 0.000000069 -0.000000049 -0.000000403 14 1 -0.000000094 0.000000206 -0.000000396 15 1 0.000000001 -0.000000001 -0.000000725 16 1 0.000000044 -0.000000178 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000725 RMS 0.000000230 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000038 RMS 0.000000011 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00235 0.00268 0.00322 0.01879 0.01889 Eigenvalues --- 0.03153 0.03185 0.03878 0.03916 0.04036 Eigenvalues --- 0.04381 0.04505 0.04629 0.07719 0.08236 Eigenvalues --- 0.10500 0.10837 0.10967 0.11321 0.11555 Eigenvalues --- 0.11914 0.13418 0.13593 0.16438 0.16850 Eigenvalues --- 0.19629 0.20034 0.26999 0.30827 0.31157 Eigenvalues --- 0.32634 0.32897 0.33698 0.34064 0.34854 Eigenvalues --- 0.35373 0.35799 0.35904 0.36320 0.36351 Eigenvalues --- 0.64133 0.64228 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92920 0.00000 0.00000 0.00000 0.00000 2.92920 R2 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 R3 2.84386 0.00000 0.00000 0.00000 0.00000 2.84386 R4 2.07903 0.00000 0.00000 0.00000 0.00000 2.07903 R5 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 R6 2.07320 0.00000 0.00000 0.00000 0.00000 2.07320 R7 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R8 2.52054 0.00000 0.00000 0.00000 0.00000 2.52054 R9 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R10 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.52018 0.00000 0.00000 0.00000 0.00000 2.52018 R13 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R14 2.05403 0.00000 0.00000 0.00000 0.00000 2.05403 R15 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 A1 1.91021 0.00000 0.00000 0.00000 0.00000 1.91021 A2 1.98026 0.00000 0.00000 0.00000 0.00000 1.98026 A3 1.88184 0.00000 0.00000 0.00000 0.00000 1.88184 A4 1.91875 0.00000 0.00000 0.00000 0.00000 1.91875 A5 1.86629 0.00000 0.00000 0.00000 0.00000 1.86629 A6 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A7 1.88975 0.00000 0.00000 0.00000 0.00000 1.88975 A8 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A9 1.98040 0.00000 0.00000 0.00000 0.00000 1.98040 A10 1.85942 0.00000 0.00000 0.00000 0.00000 1.85942 A11 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A12 1.91380 0.00000 0.00000 0.00000 0.00000 1.91380 A13 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A14 2.01720 0.00000 0.00000 0.00000 0.00000 2.01720 A15 2.07565 0.00000 0.00000 0.00000 0.00000 2.07565 A16 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A17 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A18 2.03369 0.00000 0.00000 0.00000 0.00000 2.03370 A19 2.18050 0.00000 0.00000 0.00000 0.00000 2.18050 A20 2.02193 0.00000 0.00000 0.00000 0.00000 2.02193 A21 2.08068 0.00000 0.00000 0.00000 0.00000 2.08068 A22 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A23 2.12472 0.00000 0.00000 0.00000 0.00000 2.12472 A24 2.03196 0.00000 0.00000 0.00000 0.00000 2.03196 D1 3.11783 0.00000 0.00000 0.00000 0.00000 3.11783 D2 -1.14781 0.00000 0.00000 0.00000 0.00000 -1.14781 D3 0.99219 0.00000 0.00000 0.00000 0.00000 0.99218 D4 0.96775 0.00000 0.00000 0.00000 0.00000 0.96775 D5 2.98530 0.00000 0.00000 0.00000 0.00000 2.98530 D6 -1.15789 0.00000 0.00000 0.00000 0.00000 -1.15789 D7 -1.14130 0.00000 0.00000 0.00000 0.00000 -1.14130 D8 0.87625 0.00000 0.00000 0.00000 0.00000 0.87625 D9 3.01624 0.00000 0.00000 0.00000 0.00000 3.01624 D10 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 D11 -1.04711 0.00000 0.00000 0.00000 0.00000 -1.04711 D12 -0.05564 0.00000 0.00000 0.00000 0.00000 -0.05564 D13 3.09069 0.00000 0.00000 0.00000 0.00000 3.09069 D14 -2.09619 0.00000 0.00000 0.00000 0.00000 -2.09619 D15 1.05014 0.00000 0.00000 0.00000 0.00000 1.05014 D16 -2.13775 0.00000 0.00000 0.00000 0.00000 -2.13775 D17 0.99069 0.00000 0.00000 0.00000 0.00000 0.99069 D18 2.03187 0.00000 0.00000 0.00000 0.00000 2.03187 D19 -1.12288 0.00000 0.00000 0.00000 0.00000 -1.12288 D20 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D21 3.12589 0.00000 0.00000 0.00000 0.00000 3.12589 D22 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D23 0.00253 0.00000 0.00000 0.00000 0.00000 0.00253 D24 -0.00832 0.00000 0.00000 0.00000 0.00000 -0.00832 D25 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D26 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D27 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D28 0.01057 0.00000 0.00000 0.00000 0.00000 0.01057 D29 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-4.413874D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5501 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0969 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5049 -DE/DX = 0.0 ! ! R4 R(1,11) 1.1002 -DE/DX = 0.0 ! ! R5 R(2,4) 1.1013 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0971 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5043 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3338 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0923 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0869 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0883 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3336 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0904 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0869 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0887 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.447 -DE/DX = 0.0 ! ! A2 A(2,1,6) 113.4607 -DE/DX = 0.0 ! ! A3 A(2,1,11) 107.8213 -DE/DX = 0.0 ! ! A4 A(3,1,6) 109.9361 -DE/DX = 0.0 ! ! A5 A(3,1,11) 106.9304 -DE/DX = 0.0 ! ! A6 A(6,1,11) 109.0171 -DE/DX = 0.0 ! ! A7 A(1,2,4) 108.2748 -DE/DX = 0.0 ! ! A8 A(1,2,5) 109.1564 -DE/DX = 0.0 ! ! A9 A(1,2,12) 113.4685 -DE/DX = 0.0 ! ! A10 A(4,2,5) 106.5369 -DE/DX = 0.0 ! ! A11 A(4,2,12) 109.5107 -DE/DX = 0.0 ! ! A12 A(5,2,12) 109.6525 -DE/DX = 0.0 ! ! A13 A(1,6,7) 125.4962 -DE/DX = 0.0 ! ! A14 A(1,6,8) 115.5771 -DE/DX = 0.0 ! ! A15 A(7,6,8) 118.9261 -DE/DX = 0.0 ! ! A16 A(6,7,9) 121.8564 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.6207 -DE/DX = 0.0 ! ! A18 A(9,7,10) 116.5221 -DE/DX = 0.0 ! ! A19 A(2,12,13) 124.9335 -DE/DX = 0.0 ! ! A20 A(2,12,14) 115.8483 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.2141 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8394 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.7374 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4229 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 178.6385 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -65.7645 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 56.848 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 55.4481 -DE/DX = 0.0 ! ! D5 D(6,1,2,5) 171.0452 -DE/DX = 0.0 ! ! D6 D(6,1,2,12) -66.3423 -DE/DX = 0.0 ! ! D7 D(11,1,2,4) -65.3916 -DE/DX = 0.0 ! ! D8 D(11,1,2,5) 50.2055 -DE/DX = 0.0 ! ! D9 D(11,1,2,12) 172.818 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 119.7335 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -59.9951 -DE/DX = 0.0 ! ! D12 D(3,1,6,7) -3.1879 -DE/DX = 0.0 ! ! D13 D(3,1,6,8) 177.0834 -DE/DX = 0.0 ! ! D14 D(11,1,6,7) -120.1028 -DE/DX = 0.0 ! ! D15 D(11,1,6,8) 60.1685 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) -122.4838 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) 56.7625 -DE/DX = 0.0 ! ! D18 D(4,2,12,13) 116.4175 -DE/DX = 0.0 ! ! D19 D(4,2,12,14) -64.3361 -DE/DX = 0.0 ! ! D20 D(5,2,12,13) -0.1459 -DE/DX = 0.0 ! ! D21 D(5,2,12,14) 179.1005 -DE/DX = 0.0 ! ! D22 D(1,6,7,9) 179.8032 -DE/DX = 0.0 ! ! D23 D(1,6,7,10) 0.1451 -DE/DX = 0.0 ! ! D24 D(8,6,7,9) -0.4764 -DE/DX = 0.0 ! ! D25 D(8,6,7,10) 179.8655 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) 179.8283 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) -0.3873 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.6054 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.6102 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RB3LYP|6-31G(d)|C6H10|KWL11|12-Mar -2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Frequency Ana;ysis of hexadiene (Gauch 3)||0,1|C,-0.667906398 3,0.9064104342,0.4605557226|C,0.7139078048,0.9437404361,-0.2407988917| H,-0.5545945946,0.4893239684,1.4687455331|H,0.5742183213,1.3419209189, -1.2580754225|H,1.3655754766,1.6524567155,0.2851888549|C,-1.7063242136 ,0.1291859669,-0.3025656416|C,-2.350070405,-0.9498270283,0.1450660328| H,-1.9291771163,0.4989860758,-1.3059327994|H,-3.0938594499,-1.46502952 71,-0.4571633959|H,-2.1607006382,-1.3568497594,1.1364655481|H,-1.01297 54913,1.9442075501,0.5800940604|C,1.3844946846,-0.4008088941,-0.315228 0077|C,2.5897304405,-0.6816429072,0.1818535237|H,0.8148685917,-1.18955 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File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 22:16:44 2014.