Entering Link 1 = C:\G09W\l1.exe PID= 1352. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 11-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=H:\3rdyearlabsmod3\Cope_Rearrangement\1_5_hexadiene_gauche2\1_5_HEXADIENE_G AUCHE2_DFT_6_31G_OPT.chk -------------------- # opt b3lyp/6-31g(d) -------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------------- 1-5 hexadiene HF gauche 2 6-31G optimisation -------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.18665 -0.98606 -0.19133 H 2.33177 -0.91735 -1.25385 H 2.66507 -1.81071 0.30163 C 0.76072 1.07453 -0.15045 C -0.76066 1.07451 0.1504 H 0.91855 1.07896 -1.22385 H 1.18859 1.99172 0.24596 H -1.18856 1.99169 -0.24604 H -0.91848 1.079 1.2238 C -1.46007 -0.10989 -0.46848 C -2.18677 -0.98595 0.19136 H -1.33382 -0.21481 -1.53272 H -2.33201 -0.91709 1.25386 H -2.6652 -1.81061 -0.30156 C 1.46013 -0.10984 0.4685 H 1.33402 -0.21461 1.53277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 estimate D2E/DX2 ! ! R2 R(1,3) 1.0733 estimate D2E/DX2 ! ! R3 R(1,15) 1.3157 estimate D2E/DX2 ! ! R4 R(4,5) 1.5508 estimate D2E/DX2 ! ! R5 R(4,6) 1.0849 estimate D2E/DX2 ! ! R6 R(4,7) 1.087 estimate D2E/DX2 ! ! R7 R(4,15) 1.5083 estimate D2E/DX2 ! ! R8 R(5,8) 1.087 estimate D2E/DX2 ! ! R9 R(5,9) 1.0849 estimate D2E/DX2 ! ! R10 R(5,10) 1.5083 estimate D2E/DX2 ! ! R11 R(10,11) 1.3157 estimate D2E/DX2 ! ! R12 R(10,12) 1.0768 estimate D2E/DX2 ! ! R13 R(11,13) 1.0746 estimate D2E/DX2 ! ! R14 R(11,14) 1.0733 estimate D2E/DX2 ! ! R15 R(15,16) 1.0768 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3006 estimate D2E/DX2 ! ! A2 A(2,1,15) 121.8617 estimate D2E/DX2 ! ! A3 A(3,1,15) 121.8376 estimate D2E/DX2 ! ! A4 A(5,4,6) 109.5504 estimate D2E/DX2 ! ! A5 A(5,4,7) 108.3861 estimate D2E/DX2 ! ! A6 A(5,4,15) 112.0414 estimate D2E/DX2 ! ! A7 A(6,4,7) 107.4638 estimate D2E/DX2 ! ! A8 A(6,4,15) 109.9837 estimate D2E/DX2 ! ! A9 A(7,4,15) 109.2933 estimate D2E/DX2 ! ! A10 A(4,5,8) 108.3865 estimate D2E/DX2 ! ! A11 A(4,5,9) 109.55 estimate D2E/DX2 ! ! A12 A(4,5,10) 112.0428 estimate D2E/DX2 ! ! A13 A(8,5,9) 107.4632 estimate D2E/DX2 ! ! A14 A(8,5,10) 109.2926 estimate D2E/DX2 ! ! A15 A(9,5,10) 109.9836 estimate D2E/DX2 ! ! A16 A(5,10,11) 124.9746 estimate D2E/DX2 ! ! A17 A(5,10,12) 115.32 estimate D2E/DX2 ! ! A18 A(11,10,12) 119.7055 estimate D2E/DX2 ! ! A19 A(10,11,13) 121.8617 estimate D2E/DX2 ! ! A20 A(10,11,14) 121.8375 estimate D2E/DX2 ! ! A21 A(13,11,14) 116.3006 estimate D2E/DX2 ! ! A22 A(1,15,4) 124.9746 estimate D2E/DX2 ! ! A23 A(1,15,16) 119.7055 estimate D2E/DX2 ! ! A24 A(4,15,16) 115.3198 estimate D2E/DX2 ! ! D1 D(2,1,15,4) -0.3241 estimate D2E/DX2 ! ! D2 D(2,1,15,16) 179.7191 estimate D2E/DX2 ! ! D3 D(3,1,15,4) 179.8448 estimate D2E/DX2 ! ! D4 D(3,1,15,16) -0.112 estimate D2E/DX2 ! ! D5 D(6,4,5,8) -62.5236 estimate D2E/DX2 ! ! D6 D(6,4,5,9) -179.4996 estimate D2E/DX2 ! ! D7 D(6,4,5,10) 58.154 estimate D2E/DX2 ! ! D8 D(7,4,5,8) 54.453 estimate D2E/DX2 ! ! D9 D(7,4,5,9) -62.523 estimate D2E/DX2 ! ! D10 D(7,4,5,10) 175.1306 estimate D2E/DX2 ! ! D11 D(15,4,5,8) 175.1305 estimate D2E/DX2 ! ! D12 D(15,4,5,9) 58.1545 estimate D2E/DX2 ! ! D13 D(15,4,5,10) -64.1919 estimate D2E/DX2 ! ! D14 D(5,4,15,1) 123.9251 estimate D2E/DX2 ! ! D15 D(5,4,15,16) -56.1164 estimate D2E/DX2 ! ! D16 D(6,4,15,1) 1.8262 estimate D2E/DX2 ! ! D17 D(6,4,15,16) -178.2153 estimate D2E/DX2 ! ! D18 D(7,4,15,1) -115.9248 estimate D2E/DX2 ! ! D19 D(7,4,15,16) 64.0337 estimate D2E/DX2 ! ! D20 D(4,5,10,11) 123.9373 estimate D2E/DX2 ! ! D21 D(4,5,10,12) -56.1056 estimate D2E/DX2 ! ! D22 D(8,5,10,11) -115.9117 estimate D2E/DX2 ! ! D23 D(8,5,10,12) 64.0454 estimate D2E/DX2 ! ! D24 D(9,5,10,11) 1.8381 estimate D2E/DX2 ! ! D25 D(9,5,10,12) -178.2048 estimate D2E/DX2 ! ! D26 D(5,10,11,13) -0.3266 estimate D2E/DX2 ! ! D27 D(5,10,11,14) 179.8426 estimate D2E/DX2 ! ! D28 D(12,10,11,13) 179.718 estimate D2E/DX2 ! ! D29 D(12,10,11,14) -0.1128 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.186653 -0.986063 -0.191326 2 1 0 2.331773 -0.917346 -1.253852 3 1 0 2.665070 -1.810711 0.301633 4 6 0 0.760722 1.074526 -0.150454 5 6 0 -0.760660 1.074513 0.150404 6 1 0 0.918547 1.078964 -1.223846 7 1 0 1.188590 1.991724 0.245956 8 1 0 -1.188560 1.991686 -0.246044 9 1 0 -0.918478 1.079004 1.223799 10 6 0 -1.460066 -0.109886 -0.468484 11 6 0 -2.186765 -0.985952 0.191360 12 1 0 -1.333821 -0.214809 -1.532723 13 1 0 -2.332011 -0.917089 1.253860 14 1 0 -2.665202 -1.810613 -0.301557 15 6 0 1.460127 -0.109839 0.468500 16 1 0 1.334018 -0.214606 1.532770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074590 0.000000 3 H 1.073283 1.824478 0.000000 4 C 2.506188 2.766449 3.486476 0.000000 5 C 3.612396 3.937331 4.481408 1.550845 0.000000 6 H 2.634108 2.446091 3.705084 1.084942 2.169866 7 H 3.170893 3.466840 4.079412 1.086952 2.156382 8 H 4.501338 4.676632 5.441382 2.156391 1.086957 9 H 3.988599 4.548439 4.694961 2.169863 1.084944 10 C 3.760726 3.955608 4.527983 2.536902 1.508308 11 C 4.390129 4.744526 4.922671 3.612490 2.506186 12 H 3.845506 3.742714 4.680053 2.821376 2.196311 13 H 4.744644 5.295234 5.164893 3.937464 2.766449 14 H 4.922655 5.164741 5.364293 4.481497 3.486474 15 C 1.315667 2.092446 2.091100 1.508308 2.536882 16 H 2.072351 3.042141 2.415564 2.196309 2.821425 6 7 8 9 10 6 H 0.000000 7 H 1.751106 0.000000 8 H 2.495808 2.427531 0.000000 9 H 3.060331 2.495791 1.751106 0.000000 10 C 2.764369 3.455802 2.130681 2.137896 0.000000 11 C 3.988690 4.501395 3.170814 2.634108 1.315666 12 H 2.615801 3.794080 2.558371 3.073252 1.076825 13 H 4.548558 4.676718 3.466722 2.446092 2.092447 14 H 4.695054 5.441438 4.079342 3.705083 2.091098 15 C 2.137895 2.130687 3.455796 2.764342 3.066833 16 H 3.073251 2.558306 3.794114 2.615842 3.438443 11 12 13 14 15 11 C 0.000000 12 H 2.072351 0.000000 13 H 1.074591 3.042142 0.000000 14 H 1.073282 2.415561 1.824479 0.000000 15 C 3.760878 3.438322 3.955851 4.528130 0.000000 16 H 3.845812 4.063817 3.743133 4.680358 1.076824 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.186653 -0.986063 -0.191326 2 1 0 2.331773 -0.917346 -1.253852 3 1 0 2.665070 -1.810711 0.301633 4 6 0 0.760722 1.074526 -0.150454 5 6 0 -0.760660 1.074513 0.150404 6 1 0 0.918547 1.078964 -1.223846 7 1 0 1.188590 1.991724 0.245956 8 1 0 -1.188560 1.991686 -0.246044 9 1 0 -0.918478 1.079004 1.223799 10 6 0 -1.460066 -0.109886 -0.468484 11 6 0 -2.186765 -0.985952 0.191360 12 1 0 -1.333821 -0.214809 -1.532723 13 1 0 -2.332011 -0.917089 1.253860 14 1 0 -2.665202 -1.810613 -0.301557 15 6 0 1.460127 -0.109839 0.468500 16 1 0 1.334018 -0.214606 1.532770 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7447064 2.1864282 1.7838130 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7351545234 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758339. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD returned Info= 9323 IAlg= 4 N= 110 NDim= 110 NE2= 2269308 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608513102 A.U. after 12 cycles Convg = 0.5784D-08 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18386 -10.18367 -10.17975 -10.17974 -10.16735 Alpha occ. eigenvalues -- -10.16735 -0.81020 -0.76656 -0.71253 -0.63020 Alpha occ. eigenvalues -- -0.55488 -0.55253 -0.46846 -0.45749 -0.43190 Alpha occ. eigenvalues -- -0.42999 -0.39516 -0.36990 -0.35444 -0.33594 Alpha occ. eigenvalues -- -0.32767 -0.25227 -0.25083 Alpha virt. eigenvalues -- 0.02964 0.03179 0.11462 0.11642 0.13432 Alpha virt. eigenvalues -- 0.14774 0.15775 0.17841 0.18515 0.19582 Alpha virt. eigenvalues -- 0.19852 0.20362 0.23871 0.29406 0.31164 Alpha virt. eigenvalues -- 0.36929 0.39080 0.48915 0.49285 0.51608 Alpha virt. eigenvalues -- 0.53757 0.53779 0.58478 0.62045 0.63269 Alpha virt. eigenvalues -- 0.65862 0.66186 0.68777 0.68808 0.71673 Alpha virt. eigenvalues -- 0.75679 0.77663 0.81315 0.86272 0.86398 Alpha virt. eigenvalues -- 0.86836 0.88986 0.90593 0.92550 0.93766 Alpha virt. eigenvalues -- 0.95163 0.96172 0.99100 0.99547 1.11883 Alpha virt. eigenvalues -- 1.12339 1.17489 1.24862 1.33252 1.36261 Alpha virt. eigenvalues -- 1.38605 1.48139 1.49711 1.61342 1.63267 Alpha virt. eigenvalues -- 1.67988 1.71173 1.76378 1.86875 1.89630 Alpha virt. eigenvalues -- 1.90127 1.96646 1.99659 2.00473 2.03515 Alpha virt. eigenvalues -- 2.13807 2.17524 2.21713 2.24344 2.26907 Alpha virt. eigenvalues -- 2.34650 2.37862 2.46500 2.48199 2.52279 Alpha virt. eigenvalues -- 2.60262 2.61663 2.78683 2.81644 2.89446 Alpha virt. eigenvalues -- 2.91906 4.09938 4.16416 4.19590 4.36675 Alpha virt. eigenvalues -- 4.38878 4.51834 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993669 0.370074 0.365812 -0.033109 -0.000996 -0.006835 2 H 0.370074 0.578663 -0.046162 -0.014284 0.000264 0.007303 3 H 0.365812 -0.046162 0.571819 0.005537 -0.000152 0.000044 4 C -0.033109 -0.014284 0.005537 5.063870 0.339684 0.369605 5 C -0.000996 0.000264 -0.000152 0.339684 5.063880 -0.037148 6 H -0.006835 0.007303 0.000044 0.369605 -0.037148 0.595006 7 H 0.000452 0.000217 -0.000230 0.363073 -0.036526 -0.034806 8 H -0.000107 -0.000009 0.000004 -0.036526 0.363072 -0.002651 9 H 0.000194 0.000017 0.000004 -0.037149 0.369604 0.005346 10 C 0.001583 -0.000018 -0.000030 -0.048076 0.400154 -0.005946 11 C -0.000214 0.000009 0.000015 -0.000994 -0.033108 0.000194 12 H 0.000304 0.000022 0.000001 -0.001663 -0.060779 0.004148 13 H 0.000009 0.000000 0.000000 0.000264 -0.014284 0.000017 14 H 0.000015 0.000000 0.000000 -0.000152 0.005537 0.000004 15 C 0.697556 -0.034891 -0.023837 0.400156 -0.048081 -0.039289 16 H -0.048273 0.006736 -0.009170 -0.060777 -0.001662 0.005627 7 8 9 10 11 12 1 C 0.000452 -0.000107 0.000194 0.001583 -0.000214 0.000304 2 H 0.000217 -0.000009 0.000017 -0.000018 0.000009 0.000022 3 H -0.000230 0.000004 0.000004 -0.000030 0.000015 0.000001 4 C 0.363073 -0.036526 -0.037149 -0.048076 -0.000994 -0.001663 5 C -0.036526 0.363072 0.369604 0.400154 -0.033108 -0.060779 6 H -0.034806 -0.002651 0.005346 -0.005946 0.000194 0.004148 7 H 0.599566 -0.003049 -0.002651 0.005061 -0.000107 -0.000050 8 H -0.003049 0.599566 -0.034805 -0.035185 0.000450 -0.001324 9 H -0.002651 -0.034805 0.595006 -0.039289 -0.006834 0.005627 10 C 0.005061 -0.035185 -0.039289 4.737525 0.697554 0.369081 11 C -0.000107 0.000450 -0.006834 0.697554 4.993676 -0.048273 12 H -0.000050 -0.001324 0.005627 0.369081 -0.048273 0.614494 13 H -0.000009 0.000217 0.007302 -0.034891 0.370074 0.006736 14 H 0.000004 -0.000230 0.000044 -0.023837 0.365812 -0.009170 15 C -0.035183 0.005061 -0.005946 0.002088 0.001582 -0.000605 16 H -0.001326 -0.000050 0.004148 -0.000605 0.000304 0.000046 13 14 15 16 1 C 0.000009 0.000015 0.697556 -0.048273 2 H 0.000000 0.000000 -0.034891 0.006736 3 H 0.000000 0.000000 -0.023837 -0.009170 4 C 0.000264 -0.000152 0.400156 -0.060777 5 C -0.014284 0.005537 -0.048081 -0.001662 6 H 0.000017 0.000004 -0.039289 0.005627 7 H -0.000009 0.000004 -0.035183 -0.001326 8 H 0.000217 -0.000230 0.005061 -0.000050 9 H 0.007302 0.000044 -0.005946 0.004148 10 C -0.034891 -0.023837 0.002088 -0.000605 11 C 0.370074 0.365812 0.001582 0.000304 12 H 0.006736 -0.009170 -0.000605 0.000046 13 H 0.578664 -0.046162 -0.000018 0.000021 14 H -0.046162 0.571819 -0.000030 0.000001 15 C -0.000018 -0.000030 4.737531 0.369080 16 H 0.000021 0.000001 0.369080 0.614493 Mulliken atomic charges: 1 1 C -0.340133 2 H 0.132061 3 H 0.136346 4 C -0.309458 5 C -0.309455 6 H 0.139382 7 H 0.145565 8 H 0.145567 9 H 0.139382 10 C -0.025168 11 C -0.340137 12 H 0.121407 13 H 0.132061 14 H 0.136345 15 C -0.025172 16 H 0.121408 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.071726 4 C -0.024512 5 C -0.024507 10 C 0.096239 11 C -0.071730 15 C 0.096236 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 733.6688 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4318 Z= 0.0000 Tot= 0.4318 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3910 YY= -37.4091 ZZ= -35.7580 XY= 0.0000 XZ= -0.3382 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5383 YY= 0.4436 ZZ= 2.0947 XY= 0.0000 XZ= -0.3382 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0014 YYY= 1.3305 ZZZ= 0.0001 XYY= 0.0004 XXY= -6.1022 XXZ= 0.0012 XZZ= 0.0003 YZZ= -0.5706 YYZ= -0.0003 XYZ= -0.3699 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -690.1557 YYYY= -249.8928 ZZZZ= -98.1846 XXXY= 0.0020 XXXZ= -5.1944 YYYX= -0.0007 YYYZ= 0.0003 ZZZX= -1.8842 ZZZY= 0.0008 XXYY= -137.5634 XXZZ= -120.0634 YYZZ= -59.5719 XXYZ= 0.0002 YYXZ= 3.7862 ZZXY= -0.0003 N-N= 2.187351545234D+02 E-N=-9.797383483798D+02 KE= 2.325022199020D+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 0.006628705 -0.008524294 -0.004660879 2 1 0.001351666 0.000735711 -0.009858781 3 1 0.004579641 -0.007800227 0.004449666 4 6 -0.006018814 -0.008554841 0.008456149 5 6 0.006016438 -0.008550801 -0.008454709 6 1 0.001963474 0.000514369 -0.008029948 7 1 0.003096516 0.007539875 0.002272422 8 1 -0.003094538 0.007537595 -0.002272161 9 1 -0.001963913 0.000514737 0.008028476 10 6 0.009443607 0.017423042 0.001695202 11 6 -0.006629761 -0.008523835 0.004661939 12 1 0.001053387 -0.001336336 -0.010252853 13 1 -0.001353175 0.000737322 0.009857955 14 1 -0.004579753 -0.007800795 -0.004449239 15 6 -0.009440529 0.017424089 -0.001696589 16 1 -0.001052950 -0.001335610 0.010253348 ------------------------------------------------------------------- Cartesian Forces: Max 0.017424089 RMS 0.006964693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022368034 RMS 0.005361017 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00656 0.00656 0.01725 0.01725 Eigenvalues --- 0.03204 0.03204 0.03204 0.03204 0.04124 Eigenvalues --- 0.04124 0.05420 0.05420 0.09224 0.09225 Eigenvalues --- 0.12759 0.12759 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21963 0.21963 Eigenvalues --- 0.22000 0.22000 0.27579 0.31521 0.31521 Eigenvalues --- 0.35167 0.35167 0.35404 0.35404 0.36381 Eigenvalues --- 0.36381 0.36656 0.36656 0.36818 0.36818 Eigenvalues --- 0.63023 0.63024 RFO step: Lambda=-4.37094377D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03959430 RMS(Int)= 0.00019179 Iteration 2 RMS(Cart)= 0.00026526 RMS(Int)= 0.00002471 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 0.00998 0.00000 0.02690 0.02690 2.05758 R2 2.02821 0.01008 0.00000 0.02705 0.02705 2.05526 R3 2.48625 0.02237 0.00000 0.03525 0.03525 2.52150 R4 2.93067 0.00086 0.00000 0.00306 0.00306 2.93373 R5 2.05024 0.00823 0.00000 0.02297 0.02297 2.07321 R6 2.05404 0.00841 0.00000 0.02362 0.02362 2.07766 R7 2.85029 -0.00005 0.00000 -0.00017 -0.00017 2.85012 R8 2.05405 0.00841 0.00000 0.02361 0.02361 2.07766 R9 2.05025 0.00823 0.00000 0.02296 0.02296 2.07321 R10 2.85029 -0.00005 0.00000 -0.00017 -0.00017 2.85012 R11 2.48625 0.02237 0.00000 0.03525 0.03525 2.52150 R12 2.03490 0.01039 0.00000 0.02821 0.02821 2.06312 R13 2.03068 0.00998 0.00000 0.02690 0.02690 2.05758 R14 2.02821 0.01008 0.00000 0.02705 0.02705 2.05526 R15 2.03490 0.01039 0.00000 0.02821 0.02821 2.06312 A1 2.02983 -0.00009 0.00000 -0.00053 -0.00053 2.02930 A2 2.12689 -0.00024 0.00000 -0.00149 -0.00149 2.12540 A3 2.12647 0.00033 0.00000 0.00202 0.00202 2.12848 A4 1.91202 -0.00053 0.00000 0.00122 0.00117 1.91319 A5 1.89169 -0.00144 0.00000 -0.00733 -0.00736 1.88433 A6 1.95549 0.00400 0.00000 0.02102 0.02098 1.97647 A7 1.87560 0.00004 0.00000 -0.01073 -0.01076 1.86484 A8 1.91958 -0.00148 0.00000 -0.00459 -0.00469 1.91489 A9 1.90753 -0.00075 0.00000 -0.00095 -0.00095 1.90658 A10 1.89170 -0.00144 0.00000 -0.00734 -0.00737 1.88433 A11 1.91201 -0.00053 0.00000 0.00123 0.00118 1.91319 A12 1.95552 0.00400 0.00000 0.02101 0.02096 1.97648 A13 1.87559 0.00004 0.00000 -0.01072 -0.01075 1.86483 A14 1.90751 -0.00075 0.00000 -0.00095 -0.00094 1.90657 A15 1.91958 -0.00148 0.00000 -0.00459 -0.00468 1.91489 A16 2.18122 0.00162 0.00000 0.00723 0.00723 2.18844 A17 2.01271 -0.00044 0.00000 -0.00138 -0.00138 2.01133 A18 2.08925 -0.00118 0.00000 -0.00584 -0.00584 2.08341 A19 2.12689 -0.00024 0.00000 -0.00149 -0.00149 2.12540 A20 2.12646 0.00033 0.00000 0.00202 0.00202 2.12848 A21 2.02983 -0.00009 0.00000 -0.00053 -0.00053 2.02930 A22 2.18122 0.00162 0.00000 0.00722 0.00722 2.18844 A23 2.08926 -0.00118 0.00000 -0.00584 -0.00584 2.08341 A24 2.01271 -0.00044 0.00000 -0.00138 -0.00138 2.01133 D1 -0.00566 0.00007 0.00000 0.00216 0.00216 -0.00350 D2 3.13669 0.00004 0.00000 0.00068 0.00068 3.13737 D3 3.13888 0.00001 0.00000 0.00045 0.00045 3.13933 D4 -0.00195 -0.00003 0.00000 -0.00104 -0.00104 -0.00299 D5 -1.09124 -0.00012 0.00000 -0.01005 -0.01002 -1.10126 D6 -3.13286 0.00094 0.00000 0.00627 0.00631 -3.12655 D7 1.01498 0.00049 0.00000 -0.00296 -0.00298 1.01200 D8 0.95038 -0.00119 0.00000 -0.02637 -0.02635 0.92404 D9 -1.09123 -0.00012 0.00000 -0.01005 -0.01002 -1.10125 D10 3.05661 -0.00058 0.00000 -0.01929 -0.01931 3.03730 D11 3.05660 -0.00058 0.00000 -0.01928 -0.01930 3.03730 D12 1.01499 0.00049 0.00000 -0.00297 -0.00298 1.01201 D13 -1.12036 0.00003 0.00000 -0.01220 -0.01226 -1.13262 D14 2.16290 0.00026 0.00000 0.00406 0.00405 2.16695 D15 -0.97942 0.00029 0.00000 0.00549 0.00547 -0.97395 D16 0.03187 -0.00076 0.00000 -0.00862 -0.00861 0.02327 D17 -3.11044 -0.00073 0.00000 -0.00719 -0.00718 -3.11762 D18 -2.02327 0.00051 0.00000 0.00768 0.00769 -2.01558 D19 1.11760 0.00054 0.00000 0.00911 0.00912 1.12672 D20 2.16311 0.00026 0.00000 0.00403 0.00401 2.16712 D21 -0.97923 0.00029 0.00000 0.00545 0.00544 -0.97379 D22 -2.02304 0.00051 0.00000 0.00764 0.00765 -2.01540 D23 1.11780 0.00054 0.00000 0.00906 0.00907 1.12688 D24 0.03208 -0.00076 0.00000 -0.00865 -0.00864 0.02344 D25 -3.11026 -0.00073 0.00000 -0.00723 -0.00722 -3.11748 D26 -0.00570 0.00007 0.00000 0.00217 0.00217 -0.00353 D27 3.13885 0.00001 0.00000 0.00046 0.00046 3.13930 D28 3.13667 0.00004 0.00000 0.00069 0.00069 3.13736 D29 -0.00197 -0.00003 0.00000 -0.00103 -0.00103 -0.00300 Item Value Threshold Converged? Maximum Force 0.022368 0.000450 NO RMS Force 0.005361 0.000300 NO Maximum Displacement 0.146734 0.001800 NO RMS Displacement 0.039628 0.001200 NO Predicted change in Energy=-2.214330D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.241561 -0.984477 -0.194111 2 1 0 2.388011 -0.916621 -1.270905 3 1 0 2.742718 -1.808311 0.308890 4 6 0 0.762103 1.063705 -0.147585 5 6 0 -0.762050 1.063705 0.147536 6 1 0 0.927278 1.071446 -1.232148 7 1 0 1.183635 1.999916 0.245623 8 1 0 -1.183594 1.999892 -0.245720 9 1 0 -0.927225 1.071506 1.232099 10 6 0 -1.487742 -0.105773 -0.469242 11 6 0 -2.241661 -0.984365 0.194149 12 1 0 -1.364316 -0.213488 -1.548635 13 1 0 -2.388225 -0.916367 1.270918 14 1 0 -2.742832 -1.808216 -0.308810 15 6 0 1.487793 -0.105740 0.469258 16 1 0 1.364484 -0.213310 1.548679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088823 0.000000 3 H 1.087598 1.848426 0.000000 4 C 2.527056 2.797698 3.518477 0.000000 5 C 3.651500 3.982028 4.534083 1.552462 0.000000 6 H 2.651732 2.467317 3.736793 1.097096 2.181150 7 H 3.196744 3.500938 4.115499 1.099451 2.161435 8 H 4.543216 4.723708 5.497811 2.161438 1.099453 9 H 4.037617 4.605265 4.755433 2.181150 1.097096 10 C 3.841292 4.040000 4.626113 2.555962 1.508218 11 C 4.500003 4.856422 5.053324 3.651570 2.527056 12 H 3.928296 3.827727 4.781379 2.848828 2.207021 13 H 4.856529 5.410480 5.296002 3.982135 2.797699 14 H 5.053304 5.295859 5.520219 4.534147 3.518477 15 C 1.334318 2.120398 2.121156 1.508218 2.555954 16 H 2.097923 3.080959 2.445534 2.207021 2.848879 6 7 8 9 10 6 H 0.000000 7 H 1.763968 0.000000 8 H 2.508153 2.417683 0.000000 9 H 3.084103 2.508148 1.763965 0.000000 10 C 2.792882 3.475804 2.139227 2.143531 0.000000 11 C 4.037679 4.543262 3.196682 2.651733 1.334318 12 H 2.646247 3.822378 2.574743 3.094308 1.091754 13 H 4.605356 4.723782 3.500842 2.467320 2.120398 14 H 4.755493 5.497855 4.115445 3.736793 2.121156 15 C 2.143531 2.139231 3.475800 2.792874 3.120031 16 H 3.094308 2.574690 3.822412 2.646300 3.495534 11 12 13 14 15 11 C 0.000000 12 H 2.097923 0.000000 13 H 1.088823 3.080959 0.000000 14 H 1.087598 2.445533 1.848426 0.000000 15 C 3.841418 3.495430 4.040209 4.626230 0.000000 16 H 3.928556 4.127917 3.828089 4.781635 1.091754 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.241648 -0.983351 -0.193185 2 1 0 2.388544 -0.915490 -1.269918 3 1 0 2.742601 -1.807183 0.310022 4 6 0 0.762159 1.064823 -0.147266 5 6 0 -0.762116 1.064814 0.147223 6 1 0 0.927784 1.072568 -1.231761 7 1 0 1.183523 2.001035 0.246119 8 1 0 -1.183503 2.001000 -0.246205 9 1 0 -0.927741 1.072611 1.231717 10 6 0 -1.487546 -0.104666 -0.469859 11 6 0 -2.241735 -0.983264 0.193216 12 1 0 -1.363672 -0.212378 -1.549202 13 1 0 -2.388746 -0.915270 1.269924 14 1 0 -2.742693 -1.807117 -0.309952 15 6 0 1.487600 -0.104619 0.469874 16 1 0 1.363843 -0.212193 1.549243 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7696711 2.0987468 1.7303276 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5312785677 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758339. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610631028 A.U. after 11 cycles Convg = 0.5077D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000506209 0.000339498 0.000914749 2 1 -0.000269583 0.000228428 0.000254725 3 1 -0.000244449 0.000554315 0.000050252 4 6 -0.001262334 -0.002383140 0.001718288 5 6 0.001261815 -0.002382058 -0.001717621 6 1 0.000232324 0.000312937 -0.000449378 7 1 0.000010592 0.000541426 -0.000156374 8 1 -0.000009893 0.000541244 0.000156085 9 1 -0.000232633 0.000312990 0.000449193 10 6 0.000161450 0.001043616 0.001833019 11 6 0.000506816 0.000339004 -0.000914734 12 1 -0.000398135 -0.000637025 -0.000020140 13 1 0.000269498 0.000228482 -0.000254735 14 1 0.000244710 0.000554150 -0.000050236 15 6 -0.000161632 0.001043557 -0.001833175 16 1 0.000397663 -0.000637424 0.000020084 ------------------------------------------------------------------- Cartesian Forces: Max 0.002383140 RMS 0.000858784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001922201 RMS 0.000589066 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.12D-03 DEPred=-2.21D-03 R= 9.56D-01 SS= 1.41D+00 RLast= 1.15D-01 DXNew= 5.0454D-01 3.4353D-01 Trust test= 9.56D-01 RLast= 1.15D-01 DXMaxT set to 3.44D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00656 0.00656 0.01721 0.01721 Eigenvalues --- 0.03204 0.03204 0.03204 0.03205 0.03977 Eigenvalues --- 0.03980 0.05331 0.05388 0.09424 0.09427 Eigenvalues --- 0.12877 0.12898 0.15904 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.21649 0.21965 Eigenvalues --- 0.22000 0.22014 0.27519 0.31050 0.31521 Eigenvalues --- 0.34887 0.35167 0.35306 0.35404 0.36376 Eigenvalues --- 0.36381 0.36656 0.36705 0.36818 0.37739 Eigenvalues --- 0.63024 0.67059 RFO step: Lambda=-8.31063290D-05 EMin= 2.30257942D-03 Quartic linear search produced a step of -0.01651. Iteration 1 RMS(Cart)= 0.00884843 RMS(Int)= 0.00002976 Iteration 2 RMS(Cart)= 0.00003972 RMS(Int)= 0.00000239 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05758 -0.00027 -0.00044 0.00017 -0.00028 2.05730 R2 2.05526 -0.00051 -0.00045 -0.00045 -0.00090 2.05437 R3 2.52150 -0.00192 -0.00058 -0.00181 -0.00239 2.51911 R4 2.93373 -0.00187 -0.00005 -0.00656 -0.00661 2.92711 R5 2.07321 0.00048 -0.00038 0.00211 0.00173 2.07494 R6 2.07766 0.00041 -0.00039 0.00194 0.00155 2.07921 R7 2.85012 -0.00180 0.00000 -0.00563 -0.00563 2.84449 R8 2.07766 0.00041 -0.00039 0.00194 0.00155 2.07921 R9 2.07321 0.00048 -0.00038 0.00211 0.00173 2.07494 R10 2.85012 -0.00180 0.00000 -0.00563 -0.00563 2.84449 R11 2.52150 -0.00192 -0.00058 -0.00181 -0.00239 2.51911 R12 2.06312 0.00004 -0.00047 0.00105 0.00059 2.06370 R13 2.05758 -0.00027 -0.00044 0.00017 -0.00028 2.05730 R14 2.05526 -0.00051 -0.00045 -0.00045 -0.00090 2.05437 R15 2.06312 0.00004 -0.00047 0.00105 0.00059 2.06370 A1 2.02930 0.00044 0.00001 0.00268 0.00269 2.03199 A2 2.12540 -0.00025 0.00002 -0.00159 -0.00157 2.12383 A3 2.12848 -0.00019 -0.00003 -0.00109 -0.00112 2.12736 A4 1.91319 -0.00007 -0.00002 0.00052 0.00050 1.91368 A5 1.88433 -0.00035 0.00012 -0.00282 -0.00270 1.88164 A6 1.97647 0.00065 -0.00035 0.00458 0.00423 1.98070 A7 1.86484 -0.00010 0.00018 -0.00425 -0.00407 1.86076 A8 1.91489 -0.00017 0.00008 0.00052 0.00059 1.91548 A9 1.90658 0.00000 0.00002 0.00087 0.00089 1.90747 A10 1.88433 -0.00035 0.00012 -0.00282 -0.00270 1.88164 A11 1.91319 -0.00007 -0.00002 0.00053 0.00050 1.91368 A12 1.97648 0.00065 -0.00035 0.00457 0.00422 1.98070 A13 1.86483 -0.00010 0.00018 -0.00425 -0.00407 1.86076 A14 1.90657 0.00000 0.00002 0.00088 0.00090 1.90747 A15 1.91489 -0.00017 0.00008 0.00052 0.00059 1.91548 A16 2.18844 -0.00004 -0.00012 0.00007 -0.00005 2.18839 A17 2.01133 0.00079 0.00002 0.00479 0.00481 2.01614 A18 2.08341 -0.00075 0.00010 -0.00485 -0.00476 2.07865 A19 2.12540 -0.00025 0.00002 -0.00159 -0.00157 2.12383 A20 2.12848 -0.00019 -0.00003 -0.00109 -0.00112 2.12736 A21 2.02930 0.00044 0.00001 0.00268 0.00269 2.03199 A22 2.18844 -0.00004 -0.00012 0.00007 -0.00005 2.18839 A23 2.08341 -0.00075 0.00010 -0.00485 -0.00476 2.07865 A24 2.01133 0.00079 0.00002 0.00479 0.00481 2.01614 D1 -0.00350 -0.00006 -0.00004 -0.00208 -0.00211 -0.00561 D2 3.13737 -0.00003 -0.00001 -0.00037 -0.00038 3.13698 D3 3.13933 -0.00013 -0.00001 -0.00436 -0.00437 3.13496 D4 -0.00299 -0.00010 0.00002 -0.00266 -0.00264 -0.00563 D5 -1.10126 -0.00002 0.00017 -0.00741 -0.00724 -1.10850 D6 -3.12655 0.00034 -0.00010 -0.00108 -0.00118 -3.12773 D7 1.01200 0.00015 0.00005 -0.00535 -0.00530 1.00670 D8 0.92404 -0.00037 0.00044 -0.01374 -0.01330 0.91073 D9 -1.10125 -0.00002 0.00017 -0.00741 -0.00724 -1.10850 D10 3.03730 -0.00020 0.00032 -0.01169 -0.01137 3.02593 D11 3.03730 -0.00020 0.00032 -0.01168 -0.01137 3.02594 D12 1.01201 0.00015 0.00005 -0.00535 -0.00530 1.00670 D13 -1.13262 -0.00003 0.00020 -0.00963 -0.00943 -1.14205 D14 2.16695 0.00010 -0.00007 0.00221 0.00214 2.16909 D15 -0.97395 0.00007 -0.00009 0.00056 0.00047 -0.97347 D16 0.02327 -0.00014 0.00014 -0.00208 -0.00194 0.02133 D17 -3.11762 -0.00017 0.00012 -0.00372 -0.00361 -3.12123 D18 -2.01558 0.00008 -0.00013 0.00225 0.00212 -2.01346 D19 1.12672 0.00005 -0.00015 0.00061 0.00045 1.12717 D20 2.16712 0.00010 -0.00007 0.00215 0.00209 2.16921 D21 -0.97379 0.00007 -0.00009 0.00052 0.00043 -0.97336 D22 -2.01540 0.00008 -0.00013 0.00219 0.00207 -2.01333 D23 1.12688 0.00005 -0.00015 0.00055 0.00041 1.12728 D24 0.02344 -0.00014 0.00014 -0.00213 -0.00199 0.02145 D25 -3.11748 -0.00017 0.00012 -0.00377 -0.00365 -3.12113 D26 -0.00353 -0.00006 -0.00004 -0.00207 -0.00210 -0.00563 D27 3.13930 -0.00013 -0.00001 -0.00435 -0.00436 3.13494 D28 3.13736 -0.00003 -0.00001 -0.00037 -0.00038 3.13698 D29 -0.00300 -0.00010 0.00002 -0.00265 -0.00264 -0.00564 Item Value Threshold Converged? Maximum Force 0.001922 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 0.027095 0.001800 NO RMS Displacement 0.008835 0.001200 NO Predicted change in Energy=-4.256916D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.248214 -0.980718 -0.191542 2 1 0 2.390002 -0.914958 -1.268943 3 1 0 2.757056 -1.797365 0.314429 4 6 0 0.760240 1.056611 -0.147980 5 6 0 -0.760195 1.056625 0.147926 6 1 0 0.925057 1.063745 -1.233528 7 1 0 1.178583 1.997418 0.239920 8 1 0 -1.178532 1.997413 -0.240028 9 1 0 -0.925013 1.063824 1.233473 10 6 0 -1.491568 -0.104906 -0.469877 11 6 0 -2.248298 -0.980609 0.191588 12 1 0 -1.374817 -0.213413 -1.550247 13 1 0 -2.390166 -0.914726 1.268970 14 1 0 -2.757157 -1.797272 -0.314338 15 6 0 1.491600 -0.104892 0.469891 16 1 0 1.374931 -0.213274 1.550282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088678 0.000000 3 H 1.087124 1.849442 0.000000 4 C 2.523227 2.792806 3.513727 0.000000 5 C 3.649182 3.977235 4.532553 1.548962 0.000000 6 H 2.648831 2.462231 3.733408 1.098011 2.179114 7 H 3.193677 3.496590 4.110658 1.100271 2.156945 8 H 4.540287 4.719640 5.495144 2.156946 1.100271 9 H 4.034872 4.600760 4.752755 2.179115 1.098011 10 C 3.851037 4.044907 4.640082 2.554091 1.505238 11 C 4.512805 4.863259 5.073042 3.649229 2.523227 12 H 3.944768 3.839943 4.801906 2.852680 2.207838 13 H 4.863335 5.412117 5.308870 3.977308 2.792807 14 H 5.073025 5.308766 5.549946 4.532594 3.513727 15 C 1.333054 2.118225 2.118966 1.505238 2.554087 16 H 2.094170 3.077460 2.438637 2.207838 2.852719 6 7 8 9 10 6 H 0.000000 7 H 1.762689 0.000000 8 H 2.506763 2.405481 0.000000 9 H 3.083642 2.506763 1.762687 0.000000 10 C 2.790874 3.471784 2.137888 2.142036 0.000000 11 C 4.034912 4.540319 3.193635 2.648832 1.333054 12 H 2.649691 3.822607 2.577393 3.095603 1.092064 13 H 4.600820 4.719693 3.496525 2.462234 2.118225 14 H 4.752791 5.495173 4.110622 3.733409 2.118965 15 C 2.142036 2.137890 3.471782 2.790872 3.127691 16 H 3.095603 2.577356 3.822632 2.649734 3.508505 11 12 13 14 15 11 C 0.000000 12 H 2.094170 0.000000 13 H 1.088678 3.077460 0.000000 14 H 1.087124 2.438636 1.849442 0.000000 15 C 3.851125 3.508430 4.045054 4.640162 0.000000 16 H 3.944951 4.144200 3.840199 4.802084 1.092064 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.248047 -0.979042 -0.193649 2 1 0 2.388830 -0.913268 -1.271180 3 1 0 2.757369 -1.795689 0.311838 4 6 0 0.760093 1.058272 -0.148677 5 6 0 -0.760065 1.058266 0.148646 6 1 0 0.923898 1.065419 -1.234378 7 1 0 1.178787 1.999079 0.238844 8 1 0 -1.178773 1.999054 -0.238907 9 1 0 -0.923872 1.065451 1.234346 10 6 0 -1.492002 -0.103265 -0.468489 11 6 0 -2.248106 -0.978983 0.193672 12 1 0 -1.376257 -0.211759 -1.548968 13 1 0 -2.388971 -0.913114 1.271186 14 1 0 -2.757428 -1.795646 -0.311789 15 6 0 1.492040 -0.103231 0.468499 16 1 0 1.376379 -0.211627 1.548997 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8150961 2.0889792 1.7276831 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6313507872 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758339. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 221 IAlg= 4 N= 110 NDim= 110 NE2= 2269308 trying DSYEV. SCF Done: E(RB3LYP) = -234.610681231 A.U. after 9 cycles Convg = 0.5760D-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 0.000172551 -0.000220061 0.000019794 2 1 -0.000066570 0.000020141 0.000148885 3 1 -0.000121979 0.000183132 -0.000042767 4 6 -0.000288200 -0.000442669 0.000577637 5 6 0.000287999 -0.000442227 -0.000577358 6 1 0.000095697 0.000074554 0.000005783 7 1 0.000058983 0.000065155 -0.000113057 8 1 -0.000058639 0.000065047 0.000112876 9 1 -0.000095839 0.000074603 -0.000005828 10 6 0.000102303 0.000466266 0.000262021 11 6 -0.000172144 -0.000220390 -0.000019733 12 1 -0.000098162 -0.000146360 0.000112617 13 1 0.000066441 0.000020236 -0.000148894 14 1 0.000122094 0.000183047 0.000042788 15 6 -0.000102355 0.000466168 -0.000262092 16 1 0.000097821 -0.000146642 -0.000112673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577637 RMS 0.000218287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000344831 RMS 0.000120550 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.02D-05 DEPred=-4.26D-05 R= 1.18D+00 SS= 1.41D+00 RLast= 3.36D-02 DXNew= 5.7775D-01 1.0094D-01 Trust test= 1.18D+00 RLast= 3.36D-02 DXMaxT set to 3.44D-01 ITU= 1 1 0 Eigenvalues --- 0.00236 0.00656 0.00656 0.01715 0.01720 Eigenvalues --- 0.03191 0.03204 0.03204 0.03214 0.03947 Eigenvalues --- 0.03992 0.04845 0.05383 0.09464 0.09519 Eigenvalues --- 0.12818 0.12929 0.14614 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16015 0.20598 0.21961 Eigenvalues --- 0.22000 0.22053 0.27777 0.30387 0.31521 Eigenvalues --- 0.34999 0.35167 0.35358 0.35404 0.36381 Eigenvalues --- 0.36419 0.36656 0.36711 0.36818 0.37310 Eigenvalues --- 0.63024 0.67574 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.54521987D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22490 -0.22490 Iteration 1 RMS(Cart)= 0.00354030 RMS(Int)= 0.00000549 Iteration 2 RMS(Cart)= 0.00000905 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05730 -0.00016 -0.00006 -0.00034 -0.00040 2.05691 R2 2.05437 -0.00021 -0.00020 -0.00042 -0.00062 2.05374 R3 2.51911 -0.00006 -0.00054 0.00048 -0.00006 2.51905 R4 2.92711 -0.00019 -0.00149 0.00030 -0.00118 2.92593 R5 2.07494 0.00001 0.00039 -0.00015 0.00024 2.07518 R6 2.07921 0.00004 0.00035 -0.00002 0.00033 2.07954 R7 2.84449 -0.00034 -0.00127 -0.00036 -0.00163 2.84286 R8 2.07921 0.00004 0.00035 -0.00002 0.00033 2.07954 R9 2.07494 0.00001 0.00039 -0.00015 0.00024 2.07518 R10 2.84449 -0.00034 -0.00127 -0.00036 -0.00163 2.84286 R11 2.51911 -0.00006 -0.00054 0.00048 -0.00006 2.51905 R12 2.06370 -0.00011 0.00013 -0.00032 -0.00019 2.06351 R13 2.05730 -0.00016 -0.00006 -0.00034 -0.00040 2.05691 R14 2.05437 -0.00021 -0.00020 -0.00042 -0.00062 2.05374 R15 2.06370 -0.00011 0.00013 -0.00032 -0.00019 2.06351 A1 2.03199 0.00008 0.00060 0.00014 0.00075 2.03273 A2 2.12383 -0.00003 -0.00035 0.00007 -0.00028 2.12355 A3 2.12736 -0.00005 -0.00025 -0.00021 -0.00047 2.12690 A4 1.91368 -0.00004 0.00011 -0.00012 -0.00001 1.91368 A5 1.88164 -0.00006 -0.00061 0.00068 0.00007 1.88170 A6 1.98070 0.00032 0.00095 0.00166 0.00261 1.98331 A7 1.86076 -0.00004 -0.00092 -0.00128 -0.00220 1.85856 A8 1.91548 -0.00014 0.00013 -0.00115 -0.00102 1.91446 A9 1.90747 -0.00007 0.00020 0.00007 0.00027 1.90774 A10 1.88164 -0.00006 -0.00061 0.00068 0.00007 1.88170 A11 1.91368 -0.00004 0.00011 -0.00012 -0.00001 1.91368 A12 1.98070 0.00032 0.00095 0.00166 0.00261 1.98331 A13 1.86076 -0.00004 -0.00092 -0.00128 -0.00220 1.85856 A14 1.90747 -0.00007 0.00020 0.00007 0.00027 1.90774 A15 1.91548 -0.00014 0.00013 -0.00115 -0.00102 1.91446 A16 2.18839 0.00009 -0.00001 0.00054 0.00053 2.18892 A17 2.01614 0.00014 0.00108 0.00031 0.00140 2.01754 A18 2.07865 -0.00023 -0.00107 -0.00086 -0.00193 2.07673 A19 2.12383 -0.00003 -0.00035 0.00007 -0.00028 2.12355 A20 2.12736 -0.00005 -0.00025 -0.00021 -0.00047 2.12690 A21 2.03199 0.00008 0.00060 0.00014 0.00075 2.03273 A22 2.18839 0.00009 -0.00001 0.00054 0.00053 2.18892 A23 2.07865 -0.00023 -0.00107 -0.00086 -0.00193 2.07673 A24 2.01614 0.00014 0.00108 0.00031 0.00140 2.01754 D1 -0.00561 -0.00001 -0.00047 0.00004 -0.00043 -0.00604 D2 3.13698 -0.00002 -0.00009 -0.00095 -0.00103 3.13595 D3 3.13496 0.00000 -0.00098 0.00098 0.00000 3.13496 D4 -0.00563 -0.00001 -0.00059 0.00000 -0.00060 -0.00623 D5 -1.10850 -0.00002 -0.00163 0.00473 0.00310 -1.10540 D6 -3.12773 0.00008 -0.00027 0.00594 0.00568 -3.12206 D7 1.00670 0.00007 -0.00119 0.00635 0.00516 1.01186 D8 0.91073 -0.00011 -0.00299 0.00352 0.00053 0.91126 D9 -1.10850 -0.00002 -0.00163 0.00473 0.00310 -1.10540 D10 3.02593 -0.00003 -0.00256 0.00514 0.00258 3.02852 D11 3.02594 -0.00003 -0.00256 0.00514 0.00258 3.02852 D12 1.00670 0.00007 -0.00119 0.00635 0.00515 1.01186 D13 -1.14205 0.00005 -0.00212 0.00676 0.00464 -1.13741 D14 2.16909 -0.00001 0.00048 -0.00116 -0.00068 2.16841 D15 -0.97347 0.00000 0.00011 -0.00021 -0.00010 -0.97357 D16 0.02133 -0.00008 -0.00044 -0.00132 -0.00176 0.01957 D17 -3.12123 -0.00007 -0.00081 -0.00037 -0.00118 -3.12241 D18 -2.01346 0.00008 0.00048 0.00084 0.00132 -2.01213 D19 1.12717 0.00009 0.00010 0.00180 0.00190 1.12907 D20 2.16921 -0.00001 0.00047 -0.00120 -0.00073 2.16848 D21 -0.97336 0.00000 0.00010 -0.00024 -0.00014 -0.97351 D22 -2.01333 0.00008 0.00046 0.00081 0.00127 -2.01206 D23 1.12728 0.00009 0.00009 0.00177 0.00186 1.12914 D24 0.02145 -0.00008 -0.00045 -0.00136 -0.00181 0.01964 D25 -3.12113 -0.00008 -0.00082 -0.00040 -0.00122 -3.12235 D26 -0.00563 -0.00001 -0.00047 0.00005 -0.00042 -0.00605 D27 3.13494 0.00000 -0.00098 0.00099 0.00001 3.13495 D28 3.13698 -0.00002 -0.00009 -0.00094 -0.00103 3.13595 D29 -0.00564 -0.00001 -0.00059 0.00000 -0.00060 -0.00623 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.009791 0.001800 NO RMS Displacement 0.003543 0.001200 NO Predicted change in Energy=-3.832088D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.250942 -0.979304 -0.192951 2 1 0 2.393214 -0.911268 -1.269933 3 1 0 2.760028 -1.795837 0.312250 4 6 0 0.760319 1.055440 -0.145913 5 6 0 -0.760278 1.055464 0.145853 6 1 0 0.928023 1.065506 -1.231121 7 1 0 1.177821 1.996254 0.243373 8 1 0 -1.177761 1.996263 -0.243491 9 1 0 -0.927984 1.065602 1.231060 10 6 0 -1.492470 -0.105801 -0.469374 11 6 0 -2.251011 -0.979197 0.193004 12 1 0 -1.375596 -0.218557 -1.549195 13 1 0 -2.393330 -0.911057 1.269974 14 1 0 -2.760120 -1.795746 -0.312148 15 6 0 1.492484 -0.105804 0.469386 16 1 0 1.375657 -0.218455 1.549222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088468 0.000000 3 H 1.086795 1.849410 0.000000 4 C 2.522767 2.792438 3.512624 0.000000 5 C 3.650002 3.977059 4.533229 1.548335 0.000000 6 H 2.647482 2.460879 3.731691 1.098136 2.178650 7 H 3.193104 3.495849 4.109511 1.100447 2.156577 8 H 4.540106 4.717964 5.495003 2.156577 1.100447 9 H 4.039185 4.603622 4.757466 2.178652 1.098136 10 C 3.853900 4.048235 4.642294 2.555027 1.504375 11 C 4.518467 4.869663 5.078547 3.650030 2.522767 12 H 3.945873 3.842104 4.801684 2.855591 2.207925 13 H 4.869709 5.418683 5.315747 3.977102 2.792438 14 H 5.078536 5.315684 5.555349 4.533253 3.512624 15 C 1.333023 2.117857 2.118389 1.504375 2.555025 16 H 2.092888 3.076207 2.436127 2.207925 2.855615 6 7 8 9 10 6 H 0.000000 7 H 1.761483 0.000000 8 H 2.505204 2.405370 0.000000 9 H 3.083358 2.505205 1.761483 0.000000 10 C 2.794817 3.472333 2.137461 2.140632 0.000000 11 C 4.039207 4.540125 3.193080 2.647482 1.333023 12 H 2.656435 3.826046 2.578649 3.095034 1.091964 13 H 4.603657 4.717996 3.495811 2.460880 2.117857 14 H 4.757485 5.495020 4.109490 3.731692 2.118389 15 C 2.140632 2.137462 3.472332 2.794817 3.129092 16 H 3.095035 2.578627 3.826061 2.656463 3.509070 11 12 13 14 15 11 C 0.000000 12 H 2.092888 0.000000 13 H 1.088468 3.076207 0.000000 14 H 1.086795 2.436127 1.849410 0.000000 15 C 3.853953 3.509025 4.048323 4.642341 0.000000 16 H 3.945983 4.143619 3.842257 4.801791 1.091964 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.250861 -0.977474 -0.194115 2 1 0 2.392584 -0.909415 -1.271168 3 1 0 2.760215 -1.794010 0.310811 4 6 0 0.760232 1.057247 -0.146278 5 6 0 -0.760216 1.057244 0.146260 6 1 0 0.927385 1.067337 -1.231571 7 1 0 1.177919 1.998060 0.242814 8 1 0 -1.177910 1.998045 -0.242853 9 1 0 -0.927371 1.067357 1.231552 10 6 0 -1.492704 -0.104019 -0.468618 11 6 0 -2.250896 -0.977439 0.194128 12 1 0 -1.376377 -0.216752 -1.548500 13 1 0 -2.392668 -0.909323 1.271171 14 1 0 -2.760249 -1.793986 -0.310781 15 6 0 1.492726 -0.103999 0.468624 16 1 0 1.376451 -0.216673 1.548518 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8263092 2.0854432 1.7259631 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6284662863 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758339. SCF Done: E(RB3LYP) = -234.610684926 A.U. after 8 cycles Convg = 0.3610D-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 0.000027314 -0.000035894 -0.000069953 2 1 0.000010698 -0.000005241 0.000003994 3 1 0.000000733 0.000012821 0.000007958 4 6 -0.000035837 0.000058839 -0.000068555 5 6 0.000035766 0.000059012 0.000068660 6 1 0.000006166 0.000004705 -0.000002313 7 1 -0.000033518 -0.000026715 -0.000004665 8 1 0.000033681 -0.000026783 0.000004573 9 1 -0.000006214 0.000004751 0.000002309 10 6 0.000051808 -0.000003958 -0.000112425 11 6 -0.000027103 -0.000036095 0.000070006 12 1 -0.000015417 -0.000004419 0.000012164 13 1 -0.000010766 -0.000005176 -0.000004015 14 1 -0.000000666 0.000012774 -0.000007940 15 6 -0.000051866 -0.000004060 0.000112400 16 1 0.000015224 -0.000004561 -0.000012200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112425 RMS 0.000037889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000068972 RMS 0.000020548 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.70D-06 DEPred=-3.83D-06 R= 9.64D-01 SS= 1.41D+00 RLast= 1.45D-02 DXNew= 5.7775D-01 4.3572D-02 Trust test= 9.64D-01 RLast= 1.45D-02 DXMaxT set to 3.44D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00236 0.00656 0.00656 0.01713 0.01724 Eigenvalues --- 0.03181 0.03204 0.03204 0.03216 0.03927 Eigenvalues --- 0.03980 0.04868 0.05376 0.09492 0.09616 Eigenvalues --- 0.12576 0.12947 0.14345 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16068 0.20870 0.21959 Eigenvalues --- 0.22000 0.22175 0.27534 0.31105 0.31521 Eigenvalues --- 0.35058 0.35167 0.35368 0.35404 0.36381 Eigenvalues --- 0.36417 0.36656 0.36711 0.36818 0.37155 Eigenvalues --- 0.63024 0.68298 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.67864525D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93113 0.08784 -0.01896 Iteration 1 RMS(Cart)= 0.00052174 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05691 0.00000 0.00002 -0.00004 -0.00001 2.05689 R2 2.05374 -0.00001 0.00003 -0.00005 -0.00002 2.05372 R3 2.51905 0.00007 -0.00004 0.00014 0.00010 2.51915 R4 2.92593 -0.00005 -0.00004 -0.00015 -0.00019 2.92574 R5 2.07518 0.00000 0.00002 -0.00001 0.00001 2.07518 R6 2.07954 -0.00004 0.00001 -0.00010 -0.00010 2.07945 R7 2.84286 0.00005 0.00001 0.00012 0.00012 2.84298 R8 2.07954 -0.00004 0.00001 -0.00010 -0.00010 2.07945 R9 2.07518 0.00000 0.00002 -0.00001 0.00001 2.07518 R10 2.84286 0.00005 0.00001 0.00012 0.00012 2.84298 R11 2.51905 0.00007 -0.00004 0.00014 0.00010 2.51915 R12 2.06351 -0.00001 0.00002 -0.00006 -0.00004 2.06348 R13 2.05691 0.00000 0.00002 -0.00004 -0.00001 2.05689 R14 2.05374 -0.00001 0.00003 -0.00005 -0.00002 2.05372 R15 2.06351 -0.00001 0.00002 -0.00006 -0.00004 2.06348 A1 2.03273 0.00000 0.00000 0.00001 0.00001 2.03274 A2 2.12355 0.00002 -0.00001 0.00014 0.00013 2.12368 A3 2.12690 -0.00002 0.00001 -0.00015 -0.00014 2.12676 A4 1.91368 0.00002 0.00001 0.00015 0.00016 1.91384 A5 1.88170 -0.00002 -0.00006 -0.00020 -0.00025 1.88145 A6 1.98331 -0.00001 -0.00010 0.00008 -0.00002 1.98328 A7 1.85856 0.00000 0.00007 -0.00007 0.00001 1.85857 A8 1.91446 0.00000 0.00008 0.00002 0.00010 1.91456 A9 1.90774 0.00001 0.00000 0.00000 0.00000 1.90774 A10 1.88170 -0.00002 -0.00006 -0.00020 -0.00025 1.88145 A11 1.91368 0.00002 0.00001 0.00015 0.00016 1.91384 A12 1.98331 -0.00001 -0.00010 0.00008 -0.00002 1.98329 A13 1.85856 0.00000 0.00007 -0.00007 0.00001 1.85857 A14 1.90774 0.00001 0.00000 0.00000 0.00000 1.90773 A15 1.91446 0.00000 0.00008 0.00002 0.00010 1.91456 A16 2.18892 -0.00003 -0.00004 -0.00006 -0.00010 2.18882 A17 2.01754 0.00003 0.00000 0.00015 0.00014 2.01768 A18 2.07673 0.00000 0.00004 -0.00009 -0.00004 2.07668 A19 2.12355 0.00002 -0.00001 0.00014 0.00013 2.12368 A20 2.12690 -0.00002 0.00001 -0.00015 -0.00013 2.12676 A21 2.03273 0.00000 0.00000 0.00001 0.00001 2.03274 A22 2.18892 -0.00003 -0.00004 -0.00006 -0.00010 2.18882 A23 2.07673 0.00000 0.00004 -0.00009 -0.00004 2.07668 A24 2.01754 0.00003 0.00000 0.00015 0.00014 2.01768 D1 -0.00604 0.00000 -0.00001 -0.00007 -0.00008 -0.00612 D2 3.13595 0.00001 0.00006 0.00032 0.00038 3.13633 D3 3.13496 -0.00001 -0.00008 -0.00038 -0.00046 3.13450 D4 -0.00623 0.00000 -0.00001 0.00001 0.00000 -0.00624 D5 -1.10540 0.00000 -0.00035 0.00043 0.00008 -1.10532 D6 -3.12206 0.00001 -0.00041 0.00053 0.00012 -3.12194 D7 1.01186 0.00000 -0.00046 0.00034 -0.00012 1.01174 D8 0.91126 0.00000 -0.00029 0.00032 0.00003 0.91129 D9 -1.10540 0.00000 -0.00035 0.00043 0.00008 -1.10532 D10 3.02852 0.00000 -0.00039 0.00023 -0.00016 3.02835 D11 3.02852 0.00000 -0.00039 0.00023 -0.00016 3.02835 D12 1.01186 0.00000 -0.00046 0.00034 -0.00012 1.01174 D13 -1.13741 -0.00001 -0.00050 0.00014 -0.00036 -1.13777 D14 2.16841 0.00002 0.00009 0.00057 0.00065 2.16906 D15 -0.97357 0.00001 0.00002 0.00019 0.00021 -0.97336 D16 0.01957 0.00000 0.00008 0.00030 0.00038 0.01995 D17 -3.12241 0.00000 0.00001 -0.00008 -0.00007 -3.12248 D18 -2.01213 -0.00001 -0.00005 0.00037 0.00031 -2.01182 D19 1.12907 -0.00001 -0.00012 -0.00001 -0.00013 1.12894 D20 2.16848 0.00002 0.00009 0.00054 0.00063 2.16911 D21 -0.97351 0.00001 0.00002 0.00017 0.00019 -0.97332 D22 -2.01206 -0.00001 -0.00005 0.00034 0.00029 -2.01177 D23 1.12914 -0.00001 -0.00012 -0.00003 -0.00015 1.12899 D24 0.01964 0.00000 0.00009 0.00027 0.00036 0.02000 D25 -3.12235 0.00000 0.00001 -0.00010 -0.00008 -3.12243 D26 -0.00605 0.00000 -0.00001 -0.00007 -0.00008 -0.00613 D27 3.13495 -0.00001 -0.00008 -0.00038 -0.00046 3.13449 D28 3.13595 0.00001 0.00006 0.00032 0.00038 3.13633 D29 -0.00623 0.00000 -0.00001 0.00001 0.00000 -0.00624 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001752 0.001800 YES RMS Displacement 0.000522 0.001200 YES Predicted change in Energy=-7.406241D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,15) 1.333 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.5483 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.0981 -DE/DX = 0.0 ! ! R6 R(4,7) 1.1004 -DE/DX = 0.0 ! ! R7 R(4,15) 1.5044 -DE/DX = 0.0 ! ! R8 R(5,8) 1.1004 -DE/DX = 0.0 ! ! R9 R(5,9) 1.0981 -DE/DX = 0.0 ! ! R10 R(5,10) 1.5044 -DE/DX = 0.0 ! ! R11 R(10,11) 1.333 -DE/DX = 0.0001 ! ! R12 R(10,12) 1.092 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0885 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0868 -DE/DX = 0.0 ! ! R15 R(15,16) 1.092 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4671 -DE/DX = 0.0 ! ! A2 A(2,1,15) 121.6707 -DE/DX = 0.0 ! ! A3 A(3,1,15) 121.8622 -DE/DX = 0.0 ! ! A4 A(5,4,6) 109.6456 -DE/DX = 0.0 ! ! A5 A(5,4,7) 107.8137 -DE/DX = 0.0 ! ! A6 A(5,4,15) 113.6352 -DE/DX = 0.0 ! ! A7 A(6,4,7) 106.4878 -DE/DX = 0.0 ! ! A8 A(6,4,15) 109.6906 -DE/DX = 0.0 ! ! A9 A(7,4,15) 109.3054 -DE/DX = 0.0 ! ! A10 A(4,5,8) 107.8137 -DE/DX = 0.0 ! ! A11 A(4,5,9) 109.6457 -DE/DX = 0.0 ! ! A12 A(4,5,10) 113.6353 -DE/DX = 0.0 ! ! A13 A(8,5,9) 106.4877 -DE/DX = 0.0 ! ! A14 A(8,5,10) 109.3053 -DE/DX = 0.0 ! ! A15 A(9,5,10) 109.6906 -DE/DX = 0.0 ! ! A16 A(5,10,11) 125.416 -DE/DX = 0.0 ! ! A17 A(5,10,12) 115.5962 -DE/DX = 0.0 ! ! A18 A(11,10,12) 118.9877 -DE/DX = 0.0 ! ! A19 A(10,11,13) 121.6707 -DE/DX = 0.0 ! ! A20 A(10,11,14) 121.8622 -DE/DX = 0.0 ! ! A21 A(13,11,14) 116.4671 -DE/DX = 0.0 ! ! A22 A(1,15,4) 125.416 -DE/DX = 0.0 ! ! A23 A(1,15,16) 118.9877 -DE/DX = 0.0 ! ! A24 A(4,15,16) 115.5963 -DE/DX = 0.0 ! ! D1 D(2,1,15,4) -0.346 -DE/DX = 0.0 ! ! D2 D(2,1,15,16) 179.6768 -DE/DX = 0.0 ! ! D3 D(3,1,15,4) 179.6201 -DE/DX = 0.0 ! ! D4 D(3,1,15,16) -0.3571 -DE/DX = 0.0 ! ! D5 D(6,4,5,8) -63.3347 -DE/DX = 0.0 ! ! D6 D(6,4,5,9) -178.8807 -DE/DX = 0.0 ! ! D7 D(6,4,5,10) 57.9751 -DE/DX = 0.0 ! ! D8 D(7,4,5,8) 52.2113 -DE/DX = 0.0 ! ! D9 D(7,4,5,9) -63.3347 -DE/DX = 0.0 ! ! D10 D(7,4,5,10) 173.5211 -DE/DX = 0.0 ! ! D11 D(15,4,5,8) 173.5212 -DE/DX = 0.0 ! ! D12 D(15,4,5,9) 57.9752 -DE/DX = 0.0 ! ! D13 D(15,4,5,10) -65.169 -DE/DX = 0.0 ! ! D14 D(5,4,15,1) 124.2406 -DE/DX = 0.0 ! ! D15 D(5,4,15,16) -55.7816 -DE/DX = 0.0 ! ! D16 D(6,4,15,1) 1.1212 -DE/DX = 0.0 ! ! D17 D(6,4,15,16) -178.901 -DE/DX = 0.0 ! ! D18 D(7,4,15,1) -115.2867 -DE/DX = 0.0 ! ! D19 D(7,4,15,16) 64.6911 -DE/DX = 0.0 ! ! D20 D(4,5,10,11) 124.2448 -DE/DX = 0.0 ! ! D21 D(4,5,10,12) -55.7779 -DE/DX = 0.0 ! ! D22 D(8,5,10,11) -115.2825 -DE/DX = 0.0 ! ! D23 D(8,5,10,12) 64.6948 -DE/DX = 0.0 ! ! D24 D(9,5,10,11) 1.1252 -DE/DX = 0.0 ! ! D25 D(9,5,10,12) -178.8975 -DE/DX = 0.0 ! ! D26 D(5,10,11,13) -0.3468 -DE/DX = 0.0 ! ! D27 D(5,10,11,14) 179.6194 -DE/DX = 0.0 ! ! D28 D(12,10,11,13) 179.6766 -DE/DX = 0.0 ! ! D29 D(12,10,11,14) -0.3572 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.250942 -0.979304 -0.192951 2 1 0 2.393214 -0.911268 -1.269933 3 1 0 2.760028 -1.795837 0.312250 4 6 0 0.760319 1.055440 -0.145913 5 6 0 -0.760278 1.055464 0.145853 6 1 0 0.928023 1.065506 -1.231121 7 1 0 1.177821 1.996254 0.243373 8 1 0 -1.177761 1.996263 -0.243491 9 1 0 -0.927984 1.065602 1.231060 10 6 0 -1.492470 -0.105801 -0.469374 11 6 0 -2.251011 -0.979197 0.193004 12 1 0 -1.375596 -0.218557 -1.549195 13 1 0 -2.393330 -0.911057 1.269974 14 1 0 -2.760120 -1.795746 -0.312148 15 6 0 1.492484 -0.105804 0.469386 16 1 0 1.375657 -0.218455 1.549222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088468 0.000000 3 H 1.086795 1.849410 0.000000 4 C 2.522767 2.792438 3.512624 0.000000 5 C 3.650002 3.977059 4.533229 1.548335 0.000000 6 H 2.647482 2.460879 3.731691 1.098136 2.178650 7 H 3.193104 3.495849 4.109511 1.100447 2.156577 8 H 4.540106 4.717964 5.495003 2.156577 1.100447 9 H 4.039185 4.603622 4.757466 2.178652 1.098136 10 C 3.853900 4.048235 4.642294 2.555027 1.504375 11 C 4.518467 4.869663 5.078547 3.650030 2.522767 12 H 3.945873 3.842104 4.801684 2.855591 2.207925 13 H 4.869709 5.418683 5.315747 3.977102 2.792438 14 H 5.078536 5.315684 5.555349 4.533253 3.512624 15 C 1.333023 2.117857 2.118389 1.504375 2.555025 16 H 2.092888 3.076207 2.436127 2.207925 2.855615 6 7 8 9 10 6 H 0.000000 7 H 1.761483 0.000000 8 H 2.505204 2.405370 0.000000 9 H 3.083358 2.505205 1.761483 0.000000 10 C 2.794817 3.472333 2.137461 2.140632 0.000000 11 C 4.039207 4.540125 3.193080 2.647482 1.333023 12 H 2.656435 3.826046 2.578649 3.095034 1.091964 13 H 4.603657 4.717996 3.495811 2.460880 2.117857 14 H 4.757485 5.495020 4.109490 3.731692 2.118389 15 C 2.140632 2.137462 3.472332 2.794817 3.129092 16 H 3.095035 2.578627 3.826061 2.656463 3.509070 11 12 13 14 15 11 C 0.000000 12 H 2.092888 0.000000 13 H 1.088468 3.076207 0.000000 14 H 1.086795 2.436127 1.849410 0.000000 15 C 3.853953 3.509025 4.048323 4.642341 0.000000 16 H 3.945983 4.143619 3.842257 4.801791 1.091964 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.250861 -0.977474 -0.194115 2 1 0 2.392584 -0.909415 -1.271168 3 1 0 2.760215 -1.794010 0.310811 4 6 0 0.760232 1.057247 -0.146278 5 6 0 -0.760216 1.057244 0.146260 6 1 0 0.927385 1.067337 -1.231571 7 1 0 1.177919 1.998060 0.242814 8 1 0 -1.177910 1.998045 -0.242853 9 1 0 -0.927371 1.067357 1.231552 10 6 0 -1.492704 -0.104019 -0.468618 11 6 0 -2.250896 -0.977439 0.194128 12 1 0 -1.376377 -0.216752 -1.548500 13 1 0 -2.392668 -0.909323 1.271171 14 1 0 -2.760249 -1.793986 -0.310781 15 6 0 1.492726 -0.103999 0.468624 16 1 0 1.376451 -0.216673 1.548518 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8263092 2.0854432 1.7259631 ********************************************************************** 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 -- -10.18792 -10.18773 -10.18451 -10.18450 -10.17334 Alpha occ. eigenvalues -- -10.17333 -0.80811 -0.76349 -0.70967 -0.62945 Alpha occ. eigenvalues -- -0.55319 -0.54877 -0.46610 -0.45440 -0.42907 Alpha occ. eigenvalues -- -0.42860 -0.39374 -0.36671 -0.35617 -0.33407 Alpha occ. eigenvalues -- -0.32996 -0.25128 -0.24810 Alpha virt. eigenvalues -- 0.02493 0.02682 0.11241 0.11328 0.12984 Alpha virt. eigenvalues -- 0.14320 0.15286 0.17504 0.17956 0.18985 Alpha virt. eigenvalues -- 0.19565 0.19986 0.23951 0.29290 0.31377 Alpha virt. eigenvalues -- 0.36534 0.38779 0.48958 0.49538 0.51483 Alpha virt. eigenvalues -- 0.53742 0.53885 0.58329 0.62166 0.63047 Alpha virt. eigenvalues -- 0.65137 0.66088 0.68122 0.68247 0.71038 Alpha virt. eigenvalues -- 0.75286 0.77518 0.80867 0.85480 0.85725 Alpha virt. eigenvalues -- 0.85970 0.87867 0.89505 0.91397 0.92697 Alpha virt. eigenvalues -- 0.93913 0.95241 0.98136 0.98426 1.10945 Alpha virt. eigenvalues -- 1.12592 1.16425 1.23964 1.33643 1.34245 Alpha virt. eigenvalues -- 1.38520 1.48469 1.49240 1.61343 1.62615 Alpha virt. eigenvalues -- 1.66850 1.71047 1.75794 1.86743 1.88746 Alpha virt. eigenvalues -- 1.89308 1.95108 1.98676 1.98677 2.02329 Alpha virt. eigenvalues -- 2.12189 2.16647 2.20080 2.22283 2.25630 Alpha virt. eigenvalues -- 2.32498 2.36236 2.44883 2.46318 2.50976 Alpha virt. eigenvalues -- 2.59525 2.60951 2.76743 2.80206 2.87499 Alpha virt. eigenvalues -- 2.89989 4.08540 4.14659 4.18869 4.35798 Alpha virt. eigenvalues -- 4.38777 4.50999 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.006059 0.368445 0.364654 -0.032975 -0.000619 -0.006549 2 H 0.368445 0.577622 -0.044167 -0.012897 0.000212 0.007152 3 H 0.364654 -0.044167 0.569650 0.005052 -0.000135 0.000050 4 C -0.032975 -0.012897 0.005052 5.065653 0.338144 0.367762 5 C -0.000619 0.000212 -0.000135 0.338144 5.065655 -0.037280 6 H -0.006549 0.007152 0.000050 0.367762 -0.037280 0.598433 7 H 0.000282 0.000179 -0.000210 0.361410 -0.037152 -0.034721 8 H -0.000106 -0.000007 0.000003 -0.037152 0.361410 -0.002610 9 H 0.000157 0.000015 0.000004 -0.037279 0.367761 0.005249 10 C 0.001427 -0.000007 -0.000024 -0.046651 0.398243 -0.005625 11 C -0.000159 0.000006 0.000010 -0.000619 -0.032975 0.000157 12 H 0.000217 0.000016 0.000001 -0.001778 -0.059309 0.004021 13 H 0.000006 0.000000 0.000000 0.000212 -0.012897 0.000015 14 H 0.000010 0.000000 0.000000 -0.000135 0.005052 0.000004 15 C 0.686464 -0.035092 -0.023774 0.398244 -0.046653 -0.039787 16 H -0.046718 0.006195 -0.008367 -0.059308 -0.001778 0.005468 7 8 9 10 11 12 1 C 0.000282 -0.000106 0.000157 0.001427 -0.000159 0.000217 2 H 0.000179 -0.000007 0.000015 -0.000007 0.000006 0.000016 3 H -0.000210 0.000003 0.000004 -0.000024 0.000010 0.000001 4 C 0.361410 -0.037152 -0.037279 -0.046651 -0.000619 -0.001778 5 C -0.037152 0.361410 0.367761 0.398243 -0.032975 -0.059309 6 H -0.034721 -0.002610 0.005249 -0.005625 0.000157 0.004021 7 H 0.603589 -0.003292 -0.002610 0.004956 -0.000106 -0.000054 8 H -0.003292 0.603588 -0.034721 -0.035540 0.000281 -0.001344 9 H -0.002610 -0.034721 0.598432 -0.039787 -0.006549 0.005468 10 C 0.004956 -0.035540 -0.039787 4.751689 0.686464 0.367083 11 C -0.000106 0.000281 -0.006549 0.686464 5.006062 -0.046718 12 H -0.000054 -0.001344 0.005468 0.367083 -0.046718 0.613544 13 H -0.000007 0.000180 0.007152 -0.035092 0.368445 0.006195 14 H 0.000003 -0.000210 0.000050 -0.023774 0.364654 -0.008367 15 C -0.035539 0.004956 -0.005624 0.002731 0.001427 -0.000462 16 H -0.001345 -0.000054 0.004021 -0.000462 0.000217 0.000039 13 14 15 16 1 C 0.000006 0.000010 0.686464 -0.046718 2 H 0.000000 0.000000 -0.035092 0.006195 3 H 0.000000 0.000000 -0.023774 -0.008367 4 C 0.000212 -0.000135 0.398244 -0.059308 5 C -0.012897 0.005052 -0.046653 -0.001778 6 H 0.000015 0.000004 -0.039787 0.005468 7 H -0.000007 0.000003 -0.035539 -0.001345 8 H 0.000180 -0.000210 0.004956 -0.000054 9 H 0.007152 0.000050 -0.005624 0.004021 10 C -0.035092 -0.023774 0.002731 -0.000462 11 C 0.368445 0.364654 0.001427 0.000217 12 H 0.006195 -0.008367 -0.000462 0.000039 13 H 0.577622 -0.044167 -0.000007 0.000016 14 H -0.044167 0.569650 -0.000024 0.000001 15 C -0.000007 -0.000024 4.751690 0.367083 16 H 0.000016 0.000001 0.367083 0.613544 Mulliken atomic charges: 1 1 C -0.340595 2 H 0.132328 3 H 0.137254 4 C -0.307682 5 C -0.307681 6 H 0.138262 7 H 0.144617 8 H 0.144618 9 H 0.138263 10 C -0.025632 11 C -0.340596 12 H 0.121447 13 H 0.132328 14 H 0.137254 15 C -0.025632 16 H 0.121447 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.071013 4 C -0.024802 5 C -0.024800 10 C 0.095815 11 C -0.071015 15 C 0.095815 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 754.6537 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4392 Z= 0.0000 Tot= 0.4392 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4156 YY= -37.5885 ZZ= -35.8816 XY= 0.0000 XZ= -0.3396 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4537 YY= 0.3734 ZZ= 2.0803 XY= 0.0000 XZ= -0.3396 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= 1.7017 ZZZ= 0.0000 XYY= 0.0001 XXY= -6.9594 XXZ= 0.0005 XZZ= 0.0001 YZZ= -0.6394 YYZ= -0.0001 XYZ= -0.5198 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -724.3894 YYYY= -247.2008 ZZZZ= -99.6404 XXXY= 0.0005 XXXZ= -5.0317 YYYX= -0.0002 YYYZ= 0.0001 ZZZX= -2.0621 ZZZY= 0.0003 XXYY= -141.9758 XXZZ= -125.4996 YYZZ= -59.5033 XXYZ= 0.0001 YYXZ= 3.9639 ZZXY= -0.0002 N-N= 2.166284662863D+02 E-N=-9.752870574475D+02 KE= 2.322192744330D+02 1|1|UNPC-CHWS-265|FOpt|RB3LYP|6-31G(d)|C6H10|JL5810|11-Mar-2013|0||# o pt b3lyp/6-31g(d)||1-5 hexadiene HF gauche 2 6-31G optimisation||0,1|C ,2.250942192,-0.9793036988,-0.1929505329|H,2.3932135726,-0.9112680242, -1.2699332043|H,2.7600282725,-1.7958367054,0.3122500098|C,0.7603187301 ,1.0554398089,-0.1459126435|C,-0.7602784131,1.0554642354,0.1458527636| H,0.9280227457,1.0655055974,-1.2311208324|H,1.1778206306,1.9962541274, 0.2433729811|H,-1.1777612332,1.9962633827,-0.2434912374|H,-0.927984254 2,1.0656017737,1.2310599755|C,-1.4924696204,-0.1058010918,-0.469374057 2|C,-2.251011048,-0.9791969221,0.193003904|H,-1.3755958553,-0.21855741 06,-1.5491945655|H,-2.3933299193,-0.9110570396,1.2699737229|H,-2.76011 97102,-1.7957459395,-0.3121480092|C,1.492483527,-0.1058041012,0.469385 5406|H,1.3756573831,-0.2184549921,1.5492221848||Version=EM64W-G09RevC. 01|State=1-A|HF=-234.6106849|RMSD=3.610e-009|RMSF=3.789e-005|Dipole=0. 0000044,0.1727816,-0.0000038|Quadrupole=-1.8239971,0.2775941,1.546403, 0.0000172,-0.254212,0.0001119|PG=C01 [X(C6H10)]||@ O WAD SOME POWER THE GIFTIE GIE US TO SEE OURSELS AS OTHERS SEE US..... IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 16:48:28 2013.