Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2860. 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 26-Nov-2013 ****************************************** %chk=H:\Comp lab - physical\Part 1\SB_GAUCHE3_2.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------- Gauche conformer 3 optimization 2 --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.70283 0.958 -0.26243 C 0.65981 0.91648 0.48195 H -0.53633 1.32566 -1.27189 H -1.36264 1.65947 0.23603 H 1.01024 1.93646 0.61526 H 0.51578 0.48315 1.46467 C 1.69706 0.1354 -0.28736 C 2.27617 -0.96962 0.13294 H 1.95536 0.53918 -1.2521 H 3.00773 -1.4861 -0.45897 H 2.04403 -1.40187 1.08884 C -1.35255 -0.40226 -0.31675 C -2.53819 -0.68335 0.18115 H -0.77254 -1.17455 -0.78895 H -2.95505 -1.67102 0.1254 H -3.14343 0.0617 0.66466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5533 estimate D2E/DX2 ! ! R2 R(1,3) 1.0872 estimate D2E/DX2 ! ! R3 R(1,4) 1.0844 estimate D2E/DX2 ! ! R4 R(1,12) 1.5084 estimate D2E/DX2 ! ! R5 R(2,5) 1.0867 estimate D2E/DX2 ! ! R6 R(2,6) 1.0836 estimate D2E/DX2 ! ! R7 R(2,7) 1.5092 estimate D2E/DX2 ! ! R8 R(7,8) 1.3165 estimate D2E/DX2 ! ! R9 R(7,9) 1.0773 estimate D2E/DX2 ! ! R10 R(8,10) 1.0735 estimate D2E/DX2 ! ! R11 R(8,11) 1.0745 estimate D2E/DX2 ! ! R12 R(12,13) 1.3163 estimate D2E/DX2 ! ! R13 R(12,14) 1.0751 estimate D2E/DX2 ! ! R14 R(13,15) 1.0735 estimate D2E/DX2 ! ! R15 R(13,16) 1.0748 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.6429 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.3175 estimate D2E/DX2 ! ! A3 A(2,1,12) 111.7785 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.5323 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.7238 estimate D2E/DX2 ! ! A6 A(4,1,12) 109.7437 estimate D2E/DX2 ! ! A7 A(1,2,5) 108.4572 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.1897 estimate D2E/DX2 ! ! A9 A(1,2,7) 111.8684 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.8754 estimate D2E/DX2 ! ! A11 A(5,2,7) 109.0663 estimate D2E/DX2 ! ! A12 A(6,2,7) 110.2826 estimate D2E/DX2 ! ! A13 A(2,7,8) 125.0292 estimate D2E/DX2 ! ! A14 A(2,7,9) 115.2967 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.6733 estimate D2E/DX2 ! ! A16 A(7,8,10) 121.844 estimate D2E/DX2 ! ! A17 A(7,8,11) 121.7808 estimate D2E/DX2 ! ! A18 A(10,8,11) 116.3749 estimate D2E/DX2 ! ! A19 A(1,12,13) 124.5349 estimate D2E/DX2 ! ! A20 A(1,12,14) 115.5453 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.9131 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.7764 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.9619 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.2617 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 66.7977 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -175.893 estimate D2E/DX2 ! ! D3 D(3,1,2,7) -53.5361 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -50.277 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 67.0322 estimate D2E/DX2 ! ! D6 D(4,1,2,7) -170.6109 estimate D2E/DX2 ! ! D7 D(12,1,2,5) -171.9811 estimate D2E/DX2 ! ! D8 D(12,1,2,6) -54.6719 estimate D2E/DX2 ! ! D9 D(12,1,2,7) 67.685 estimate D2E/DX2 ! ! D10 D(2,1,12,13) 120.9024 estimate D2E/DX2 ! ! D11 D(2,1,12,14) -58.1609 estimate D2E/DX2 ! ! D12 D(3,1,12,13) -118.5046 estimate D2E/DX2 ! ! D13 D(3,1,12,14) 62.4321 estimate D2E/DX2 ! ! D14 D(4,1,12,13) -0.5558 estimate D2E/DX2 ! ! D15 D(4,1,12,14) -179.6191 estimate D2E/DX2 ! ! D16 D(1,2,7,8) -117.2159 estimate D2E/DX2 ! ! D17 D(1,2,7,9) 62.4554 estimate D2E/DX2 ! ! D18 D(5,2,7,8) 122.8064 estimate D2E/DX2 ! ! D19 D(5,2,7,9) -57.5223 estimate D2E/DX2 ! ! D20 D(6,2,7,8) 4.5146 estimate D2E/DX2 ! ! D21 D(6,2,7,9) -175.8141 estimate D2E/DX2 ! ! D22 D(2,7,8,10) 179.8495 estimate D2E/DX2 ! ! D23 D(2,7,8,11) -0.3347 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.1915 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -179.9926 estimate D2E/DX2 ! ! D26 D(1,12,13,15) -179.4355 estimate D2E/DX2 ! ! D27 D(1,12,13,16) 0.6405 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.4106 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.6655 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 -0.702827 0.958001 -0.262425 2 6 0 0.659809 0.916483 0.481950 3 1 0 -0.536325 1.325659 -1.271890 4 1 0 -1.362642 1.659470 0.236029 5 1 0 1.010237 1.936462 0.615260 6 1 0 0.515783 0.483146 1.464670 7 6 0 1.697059 0.135404 -0.287358 8 6 0 2.276170 -0.969618 0.132943 9 1 0 1.955363 0.539178 -1.252101 10 1 0 3.007732 -1.486100 -0.458968 11 1 0 2.044027 -1.401871 1.088844 12 6 0 -1.352548 -0.402264 -0.316752 13 6 0 -2.538189 -0.683352 0.181150 14 1 0 -0.772541 -1.174547 -0.788953 15 1 0 -2.955047 -1.671019 0.125404 16 1 0 -3.143433 0.061701 0.664664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553253 0.000000 3 H 1.087159 2.161970 0.000000 4 H 1.084376 2.168597 1.751585 0.000000 5 H 2.159237 1.086705 2.515208 2.418904 0.000000 6 H 2.166415 1.083634 3.050495 2.534123 1.754454 7 C 2.537073 1.509240 2.715514 3.458104 2.128439 8 C 3.570218 2.508347 3.892554 4.490399 3.206325 9 H 2.867202 2.197215 2.612940 3.805094 2.516486 10 H 4.447528 3.488621 4.596430 5.429346 4.105835 11 H 3.865247 2.767516 4.435166 4.658808 3.526680 12 C 1.508446 2.535074 2.136405 2.134576 3.452686 13 C 2.501870 3.588474 3.186677 2.621781 4.432065 14 H 2.197693 2.835353 2.557353 3.070905 3.850778 15 H 3.483483 4.459762 4.096673 3.693257 5.383062 16 H 2.760327 3.902395 3.484945 2.430599 4.557427 6 7 8 9 10 6 H 0.000000 7 C 2.141481 0.000000 8 C 2.642533 1.316471 0.000000 9 H 3.075122 1.077257 2.073097 0.000000 10 H 3.713236 2.092030 1.073450 2.416256 0.000000 11 H 2.455619 2.092256 1.074467 3.042295 1.825252 12 C 2.729116 3.096781 3.700231 3.564192 4.495216 13 C 3.512106 4.339031 4.823103 4.872453 5.640159 14 H 3.080023 2.840157 3.191634 3.254661 3.807416 15 H 4.298921 5.007557 5.278035 5.558293 5.994199 16 H 3.769282 4.933776 5.542422 5.468061 6.441667 11 12 13 14 15 11 H 0.000000 12 C 3.809414 0.000000 13 C 4.726191 1.316306 0.000000 14 H 3.392765 1.075083 2.073616 0.000000 15 H 5.098176 2.091230 1.073482 2.417822 0.000000 16 H 5.406636 2.094209 1.074807 3.043426 1.824448 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 -0.702827 0.958001 -0.262425 2 6 0 0.659809 0.916483 0.481950 3 1 0 -0.536325 1.325659 -1.271890 4 1 0 -1.362642 1.659470 0.236029 5 1 0 1.010237 1.936462 0.615260 6 1 0 0.515783 0.483146 1.464670 7 6 0 1.697059 0.135404 -0.287358 8 6 0 2.276170 -0.969618 0.132943 9 1 0 1.955363 0.539178 -1.252101 10 1 0 3.007732 -1.486100 -0.458968 11 1 0 2.044027 -1.401871 1.088844 12 6 0 -1.352548 -0.402264 -0.316752 13 6 0 -2.538189 -0.683352 0.181150 14 1 0 -0.772541 -1.174547 -0.788953 15 1 0 -2.955047 -1.671019 0.125404 16 1 0 -3.143433 0.061701 0.664664 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0091252 1.9298737 1.6593492 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 217.6610213635 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.93D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.609142529 A.U. after 13 cycles NFock= 13 Conv=0.65D-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 -- -10.18376 -10.18344 -10.18310 -10.17806 -10.17103 Alpha occ. eigenvalues -- -10.16750 -0.81075 -0.76793 -0.71254 -0.63089 Alpha occ. eigenvalues -- -0.56117 -0.54630 -0.47253 -0.46007 -0.43077 Alpha occ. eigenvalues -- -0.42870 -0.39132 -0.36968 -0.36082 -0.33496 Alpha occ. eigenvalues -- -0.32699 -0.26018 -0.24720 Alpha virt. eigenvalues -- 0.02288 0.03389 0.11778 0.13007 0.13412 Alpha virt. eigenvalues -- 0.13828 0.15496 0.17744 0.18532 0.19425 Alpha virt. eigenvalues -- 0.19712 0.20486 0.23478 0.29615 0.30829 Alpha virt. eigenvalues -- 0.37470 0.38058 0.49148 0.49636 0.52748 Alpha virt. eigenvalues -- 0.53630 0.55805 0.58053 0.61914 0.63036 Alpha virt. eigenvalues -- 0.64235 0.66515 0.68013 0.69394 0.70684 Alpha virt. eigenvalues -- 0.72677 0.76248 0.84181 0.85552 0.86411 Alpha virt. eigenvalues -- 0.87219 0.89828 0.90784 0.93346 0.94107 Alpha virt. eigenvalues -- 0.94859 0.98075 0.99095 1.00413 1.07899 Alpha virt. eigenvalues -- 1.14625 1.15600 1.24296 1.28947 1.39070 Alpha virt. eigenvalues -- 1.42139 1.48833 1.51403 1.57838 1.63386 Alpha virt. eigenvalues -- 1.68713 1.71514 1.81147 1.85455 1.87402 Alpha virt. eigenvalues -- 1.89779 1.96325 1.99662 2.00355 2.06603 Alpha virt. eigenvalues -- 2.10228 2.19121 2.20766 2.25226 2.25890 Alpha virt. eigenvalues -- 2.35238 2.38456 2.44551 2.50472 2.51711 Alpha virt. eigenvalues -- 2.58184 2.62376 2.79506 2.80848 2.89538 Alpha virt. eigenvalues -- 2.91166 4.12436 4.14805 4.19065 4.34160 Alpha virt. eigenvalues -- 4.42718 4.50699 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.064329 0.346134 0.367104 0.364092 -0.036939 -0.036824 2 C 0.346134 5.050813 -0.045319 -0.029126 0.360659 0.367779 3 H 0.367104 -0.045319 0.601694 -0.034806 -0.001910 0.005883 4 H 0.364092 -0.029126 -0.034806 0.594722 -0.003789 -0.002010 5 H -0.036939 0.360659 -0.001910 -0.003789 0.600801 -0.033933 6 H -0.036824 0.367779 0.005883 -0.002010 -0.033933 0.585858 7 C -0.047640 0.403858 -0.005785 0.004437 -0.033342 -0.038794 8 C -0.002052 -0.035700 0.000288 -0.000089 0.001381 -0.006640 9 H -0.001328 -0.058923 0.004520 -0.000072 -0.002276 0.005510 10 H -0.000137 0.005513 0.000003 0.000004 -0.000230 0.000056 11 H 0.000265 -0.013598 0.000030 -0.000010 0.000179 0.006953 12 C 0.398316 -0.047668 -0.035600 -0.039352 0.005491 -0.002363 13 C -0.034993 -0.001634 0.000523 -0.006395 -0.000020 0.001734 14 H -0.059346 -0.003637 -0.001224 0.005615 0.000070 0.000063 15 H 0.005517 -0.000131 -0.000234 0.000043 0.000004 -0.000062 16 H -0.013637 0.000169 0.000221 0.007404 -0.000018 0.000070 7 8 9 10 11 12 1 C -0.047640 -0.002052 -0.001328 -0.000137 0.000265 0.398316 2 C 0.403858 -0.035700 -0.058923 0.005513 -0.013598 -0.047668 3 H -0.005785 0.000288 0.004520 0.000003 0.000030 -0.035600 4 H 0.004437 -0.000089 -0.000072 0.000004 -0.000010 -0.039352 5 H -0.033342 0.001381 -0.002276 -0.000230 0.000179 0.005491 6 H -0.038794 -0.006640 0.005510 0.000056 0.006953 -0.002363 7 C 4.755224 0.694979 0.368514 -0.025161 -0.034597 -0.004701 8 C 0.694979 4.994790 -0.049099 0.365885 0.370988 0.000249 9 H 0.368514 -0.049099 0.612300 -0.009057 0.006637 -0.000468 10 H -0.025161 0.365885 -0.009057 0.571034 -0.045460 -0.000036 11 H -0.034597 0.370988 0.006637 -0.045460 0.570927 0.000060 12 C -0.004701 0.000249 -0.000468 -0.000036 0.000060 4.759336 13 C 0.000240 0.000183 -0.000012 0.000001 -0.000015 0.696092 14 H 0.008775 0.002923 0.000161 0.000047 0.000088 0.368311 15 H 0.000003 0.000003 0.000000 0.000000 0.000000 -0.026525 16 H 0.000010 -0.000002 0.000000 0.000000 0.000000 -0.034572 13 14 15 16 1 C -0.034993 -0.059346 0.005517 -0.013637 2 C -0.001634 -0.003637 -0.000131 0.000169 3 H 0.000523 -0.001224 -0.000234 0.000221 4 H -0.006395 0.005615 0.000043 0.007404 5 H -0.000020 0.000070 0.000004 -0.000018 6 H 0.001734 0.000063 -0.000062 0.000070 7 C 0.000240 0.008775 0.000003 0.000010 8 C 0.000183 0.002923 0.000003 -0.000002 9 H -0.000012 0.000161 0.000000 0.000000 10 H 0.000001 0.000047 0.000000 0.000000 11 H -0.000015 0.000088 0.000000 0.000000 12 C 0.696092 0.368311 -0.026525 -0.034572 13 C 4.997313 -0.046914 0.368019 0.369149 14 H -0.046914 0.593126 -0.008496 0.006398 15 H 0.368019 -0.008496 0.571585 -0.046153 16 H 0.369149 0.006398 -0.046153 0.578654 Mulliken charges: 1 1 C -0.312859 2 C -0.299187 3 H 0.144613 4 H 0.139333 5 H 0.143871 6 H 0.146719 7 C -0.046022 8 C -0.338087 9 H 0.123595 10 H 0.137537 11 H 0.137553 12 C -0.036569 13 C -0.343271 14 H 0.134041 15 H 0.136428 16 H 0.132307 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028914 2 C -0.008596 7 C 0.077573 8 C -0.062998 12 C 0.097472 13 C -0.074536 Electronic spatial extent (au): = 769.9293 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1667 Y= 0.3534 Z= -0.0788 Tot= 0.3986 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0778 YY= -36.6572 ZZ= -38.0412 XY= -0.6068 XZ= -1.6751 YZ= -0.1271 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1524 YY= 1.2682 ZZ= -0.1158 XY= -0.6068 XZ= -1.6751 YZ= -0.1271 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8524 YYY= -0.1057 ZZZ= -0.2195 XYY= -0.1635 XXY= -3.5148 XXZ= 0.5129 XZZ= 3.2233 YZZ= 0.7202 YYZ= 0.0083 XYZ= -1.4403 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -755.1171 YYYY= -213.6800 ZZZZ= -91.1726 XXXY= -8.4370 XXXZ= -23.9027 YYYX= 3.4425 YYYZ= 1.1489 ZZZX= -1.3421 ZZZY= -2.1011 XXYY= -149.1452 XXZZ= -142.7684 YYZZ= -51.2084 XXYZ= 1.4396 YYXZ= 0.2723 ZZXY= -2.7111 N-N= 2.176610213635D+02 E-N=-9.775579296628D+02 KE= 2.325028653165D+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 0.004441596 -0.010902300 0.006689617 2 6 -0.001396101 -0.004648373 -0.013251527 3 1 0.001068632 0.003636869 -0.007658807 4 1 -0.005197144 0.005628416 0.003044155 5 1 0.002343431 0.007887841 0.001619235 6 1 -0.000444449 -0.002810760 0.007874933 7 6 -0.011837859 0.015301616 0.005811441 8 6 0.005912760 -0.009872141 0.002427465 9 1 0.002554369 0.003482578 -0.009327698 10 1 0.006851799 -0.005001618 -0.005380124 11 1 -0.002140785 -0.003927386 0.008891025 12 6 0.012422642 0.014964879 -0.004298507 13 6 -0.010229401 -0.003752472 0.004025005 14 1 0.005337868 -0.007808306 -0.004530992 15 1 -0.004107597 -0.009181086 -0.000381502 16 1 -0.005579762 0.007002241 0.004446283 ------------------------------------------------------------------- Cartesian Forces: Max 0.015301616 RMS 0.007010136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022350649 RMS 0.005361476 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 0.00644 0.00654 0.01713 0.01721 Eigenvalues --- 0.03194 0.03194 0.03196 0.03196 0.04156 Eigenvalues --- 0.04157 0.05424 0.05439 0.09173 0.09179 Eigenvalues --- 0.12727 0.12728 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21959 0.21976 Eigenvalues --- 0.22000 0.22000 0.27376 0.31427 0.31507 Eigenvalues --- 0.35143 0.35196 0.35471 0.35559 0.36328 Eigenvalues --- 0.36595 0.36629 0.36671 0.36793 0.36797 Eigenvalues --- 0.62819 0.62861 RFO step: Lambda=-4.38633101D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03799702 RMS(Int)= 0.00020110 Iteration 2 RMS(Cart)= 0.00033563 RMS(Int)= 0.00002512 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93522 0.00097 0.00000 0.00349 0.00349 2.93871 R2 2.05443 0.00851 0.00000 0.02390 0.02390 2.07834 R3 2.04917 0.00820 0.00000 0.02284 0.02284 2.07201 R4 2.85055 -0.00015 0.00000 -0.00046 -0.00046 2.85009 R5 2.05358 0.00836 0.00000 0.02345 0.02345 2.07703 R6 2.04777 0.00833 0.00000 0.02313 0.02313 2.07090 R7 2.85205 -0.00031 0.00000 -0.00097 -0.00097 2.85108 R8 2.48777 0.02235 0.00000 0.03533 0.03533 2.52310 R9 2.03572 0.01027 0.00000 0.02793 0.02793 2.06366 R10 2.02853 0.01004 0.00000 0.02697 0.02697 2.05549 R11 2.03045 0.00995 0.00000 0.02682 0.02682 2.05727 R12 2.48746 0.02226 0.00000 0.03517 0.03517 2.52263 R13 2.03161 0.01048 0.00000 0.02830 0.02830 2.05991 R14 2.02859 0.01006 0.00000 0.02703 0.02703 2.05562 R15 2.03109 0.00999 0.00000 0.02696 0.02696 2.05805 A1 1.89618 -0.00131 0.00000 -0.00532 -0.00537 1.89081 A2 1.90795 -0.00083 0.00000 -0.00151 -0.00155 1.90640 A3 1.95090 0.00427 0.00000 0.02234 0.02229 1.97320 A4 1.87679 0.00008 0.00000 -0.01086 -0.01090 1.86589 A5 1.91504 -0.00095 0.00000 -0.00131 -0.00133 1.91371 A6 1.91539 -0.00141 0.00000 -0.00463 -0.00469 1.91070 A7 1.89293 -0.00154 0.00000 -0.00805 -0.00806 1.88488 A8 1.90572 -0.00053 0.00000 0.00198 0.00193 1.90764 A9 1.95247 0.00428 0.00000 0.02214 0.02210 1.97457 A10 1.88278 0.00013 0.00000 -0.00994 -0.00997 1.87281 A11 1.90357 -0.00089 0.00000 -0.00237 -0.00236 1.90121 A12 1.92479 -0.00159 0.00000 -0.00498 -0.00510 1.91970 A13 2.18217 0.00174 0.00000 0.00776 0.00776 2.18993 A14 2.01231 -0.00051 0.00000 -0.00170 -0.00171 2.01060 A15 2.08869 -0.00123 0.00000 -0.00607 -0.00607 2.08262 A16 2.12658 0.00035 0.00000 0.00214 0.00214 2.12872 A17 2.12548 -0.00024 0.00000 -0.00143 -0.00143 2.12405 A18 2.03113 -0.00012 0.00000 -0.00072 -0.00072 2.03041 A19 2.17354 0.00129 0.00000 0.00575 0.00575 2.17929 A20 2.01665 -0.00021 0.00000 -0.00024 -0.00024 2.01641 A21 2.09288 -0.00108 0.00000 -0.00552 -0.00552 2.08736 A22 2.12540 0.00041 0.00000 0.00247 0.00247 2.12787 A23 2.12864 -0.00030 0.00000 -0.00181 -0.00181 2.12683 A24 2.02915 -0.00011 0.00000 -0.00066 -0.00066 2.02849 D1 1.16584 -0.00008 0.00000 -0.00244 -0.00244 1.16340 D2 -3.06991 -0.00108 0.00000 -0.01776 -0.01777 -3.08769 D3 -0.93438 -0.00062 0.00000 -0.00794 -0.00789 -0.94227 D4 -0.87750 0.00103 0.00000 0.01442 0.01441 -0.86308 D5 1.16993 0.00003 0.00000 -0.00090 -0.00092 1.16902 D6 -2.97772 0.00049 0.00000 0.00892 0.00897 -2.96875 D7 -3.00164 0.00057 0.00000 0.00658 0.00656 -2.99508 D8 -0.95420 -0.00043 0.00000 -0.00874 -0.00878 -0.96298 D9 1.18133 0.00003 0.00000 0.00108 0.00111 1.18244 D10 2.11015 0.00010 0.00000 0.00053 0.00051 2.11066 D11 -1.01510 0.00012 0.00000 0.00129 0.00128 -1.01382 D12 -2.06830 0.00059 0.00000 0.00753 0.00754 -2.06075 D13 1.08965 0.00061 0.00000 0.00830 0.00831 1.09795 D14 -0.00970 -0.00072 0.00000 -0.00924 -0.00923 -0.01893 D15 -3.13494 -0.00070 0.00000 -0.00847 -0.00847 3.13978 D16 -2.04580 -0.00038 0.00000 -0.01138 -0.01136 -2.05716 D17 1.09005 -0.00043 0.00000 -0.01377 -0.01375 1.07630 D18 2.14338 -0.00057 0.00000 -0.01372 -0.01372 2.12965 D19 -1.00395 -0.00062 0.00000 -0.01611 -0.01611 -1.02006 D20 0.07879 0.00075 0.00000 0.00278 0.00276 0.08156 D21 -3.06854 0.00070 0.00000 0.00039 0.00038 -3.06816 D22 3.13897 -0.00004 0.00000 -0.00164 -0.00164 3.13732 D23 -0.00584 -0.00008 0.00000 -0.00276 -0.00276 -0.00860 D24 0.00334 0.00001 0.00000 0.00082 0.00082 0.00416 D25 -3.14146 -0.00003 0.00000 -0.00030 -0.00030 3.14142 D26 -3.13174 0.00002 0.00000 0.00084 0.00084 -3.13090 D27 0.01118 0.00004 0.00000 0.00138 0.00138 0.01256 D28 -0.00717 0.00001 0.00000 0.00010 0.00010 -0.00707 D29 3.13575 0.00003 0.00000 0.00063 0.00063 3.13639 Item Value Threshold Converged? Maximum Force 0.022351 0.000450 NO RMS Force 0.005361 0.000300 NO Maximum Displacement 0.136226 0.001800 NO RMS Displacement 0.038138 0.001200 NO Predicted change in Energy=-2.220932D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707589 0.947528 -0.258280 2 6 0 0.664602 0.906336 0.472285 3 1 0 -0.546234 1.331588 -1.276141 4 1 0 -1.366533 1.660773 0.250942 5 1 0 1.008271 1.941489 0.607953 6 1 0 0.530759 0.473875 1.470284 7 6 0 1.717233 0.136583 -0.286464 8 6 0 2.329546 -0.969070 0.143978 9 1 0 1.970736 0.540363 -1.268934 10 1 0 3.079820 -1.481724 -0.453860 11 1 0 2.106750 -1.404622 1.116521 12 6 0 -1.381561 -0.400026 -0.325650 13 6 0 -2.585204 -0.677399 0.180628 14 1 0 -0.809816 -1.187243 -0.817200 15 1 0 -3.022435 -1.671152 0.113110 16 1 0 -3.185714 0.079435 0.683295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555099 0.000000 3 H 1.099809 2.168861 0.000000 4 H 1.096463 2.177999 1.764437 0.000000 5 H 2.163908 1.099117 2.517594 2.417841 0.000000 6 H 2.178483 1.095873 3.072204 2.548576 1.767915 7 C 2.556989 1.508725 2.744227 3.481605 2.135485 8 C 3.613772 2.529223 3.947135 4.537457 3.229922 9 H 2.891476 2.207208 2.638414 3.834411 2.532232 10 H 4.503774 3.520490 4.662525 5.490181 4.139704 11 H 3.917039 2.799170 4.500000 4.712703 3.558336 12 C 1.508204 2.555399 2.144689 2.139994 3.473558 13 C 2.521600 3.626916 3.211791 2.637641 4.467017 14 H 2.209093 2.867011 2.573832 3.092257 3.889148 15 H 3.514816 4.512948 4.132558 3.723269 5.435315 16 H 2.789490 3.943758 3.517689 2.448873 4.589383 6 7 8 9 10 6 H 0.000000 7 C 2.146543 0.000000 8 C 2.660227 1.335168 0.000000 9 H 3.095362 1.092039 2.098441 0.000000 10 H 3.744917 2.122164 1.087720 2.446068 0.000000 11 H 2.477427 2.120236 1.088661 3.080886 1.849028 12 C 2.765149 3.145157 3.783739 3.607217 4.592432 13 C 3.563407 4.403601 4.923533 4.933635 5.756909 14 H 3.128743 2.901753 3.290449 3.304566 3.917652 15 H 4.366721 5.088421 5.397923 5.633170 6.131464 16 H 3.819308 4.998259 5.639886 5.532868 6.556467 11 12 13 14 15 11 H 0.000000 12 C 3.906070 0.000000 13 C 4.839336 1.334919 0.000000 14 H 3.506120 1.090058 2.099429 0.000000 15 H 5.233203 2.121495 1.087785 2.448536 0.000000 16 H 5.513645 2.121985 1.089075 3.082345 1.848330 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 -0.709632 0.948123 -0.253667 2 6 0 0.664139 0.907337 0.473947 3 1 0 -0.551098 1.335515 -1.270709 4 1 0 -1.368860 1.658607 0.259034 5 1 0 1.006146 1.942726 0.611993 6 1 0 0.533167 0.471655 1.470924 7 6 0 1.716644 0.141828 -0.289259 8 6 0 2.331915 -0.963948 0.136624 9 1 0 1.967361 0.549008 -1.271041 10 1 0 3.081914 -1.473407 -0.464283 11 1 0 2.111944 -1.402812 1.108320 12 6 0 -1.381214 -0.400490 -0.323667 13 6 0 -2.583286 -0.681633 0.184257 14 1 0 -0.809009 -1.185163 -0.818737 15 1 0 -3.018792 -1.676001 0.114677 16 1 0 -3.184176 0.072570 0.690413 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0462288 1.8625943 1.6128172 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 215.5293649867 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= 4.19D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_GAUCHE3_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001003 -0.000631 -0.000818 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.611259429 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.000622714 -0.002616257 0.001980017 2 6 -0.000329553 -0.001548381 -0.002815938 3 1 -0.000139427 0.000433756 -0.000517940 4 1 0.000087852 0.000551379 -0.000011864 5 1 -0.000085525 0.000430551 0.000303007 6 1 0.000079024 0.000163295 0.000599936 7 6 -0.001072922 -0.000036304 0.001913610 8 6 -0.000204954 0.000819540 -0.000772609 9 1 0.000407574 -0.000641862 -0.000228389 10 1 -0.000283845 0.000542110 0.000125902 11 1 -0.000216703 0.000318518 -0.000218052 12 6 -0.000231041 0.002074385 0.000388484 13 6 0.000972733 -0.000356878 -0.000529804 14 1 -0.000419312 -0.000586017 0.000150899 15 1 0.000372570 0.000413358 -0.000219067 16 1 0.000440815 0.000038806 -0.000148192 ------------------------------------------------------------------- Cartesian Forces: Max 0.002815938 RMS 0.000882400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002015472 RMS 0.000606372 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=-2.22D-03 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3633D-01 Trust test= 9.53D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00643 0.00654 0.01710 0.01717 Eigenvalues --- 0.03194 0.03194 0.03196 0.03196 0.04003 Eigenvalues --- 0.04008 0.05347 0.05399 0.09384 0.09392 Eigenvalues --- 0.12854 0.12884 0.15899 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21776 0.21976 Eigenvalues --- 0.22000 0.22011 0.27316 0.30927 0.31470 Eigenvalues --- 0.34849 0.35181 0.35423 0.35521 0.36322 Eigenvalues --- 0.36564 0.36644 0.36700 0.36795 0.37709 Eigenvalues --- 0.62840 0.66918 RFO step: Lambda=-1.01716591D-04 EMin= 2.29954147D-03 Quartic linear search produced a step of -0.02035. Iteration 1 RMS(Cart)= 0.01805113 RMS(Int)= 0.00012900 Iteration 2 RMS(Cart)= 0.00023373 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93871 -0.00202 -0.00007 -0.00706 -0.00714 2.93158 R2 2.07834 0.00061 -0.00049 0.00270 0.00221 2.08055 R3 2.07201 0.00030 -0.00046 0.00178 0.00132 2.07333 R4 2.85009 -0.00190 0.00001 -0.00593 -0.00593 2.84417 R5 2.07703 0.00042 -0.00048 0.00214 0.00166 2.07869 R6 2.07090 0.00047 -0.00047 0.00227 0.00180 2.07270 R7 2.85108 -0.00189 0.00002 -0.00592 -0.00590 2.84518 R8 2.52310 -0.00199 -0.00072 -0.00162 -0.00234 2.52076 R9 2.06366 0.00006 -0.00057 0.00133 0.00076 2.06442 R10 2.05549 -0.00052 -0.00055 -0.00026 -0.00081 2.05468 R11 2.05727 -0.00028 -0.00055 0.00038 -0.00016 2.05711 R12 2.52263 -0.00197 -0.00072 -0.00160 -0.00231 2.52032 R13 2.05991 0.00014 -0.00058 0.00155 0.00097 2.06088 R14 2.05562 -0.00051 -0.00055 -0.00023 -0.00078 2.05483 R15 2.05805 -0.00029 -0.00055 0.00036 -0.00019 2.05787 A1 1.89081 -0.00001 0.00011 -0.00097 -0.00086 1.88995 A2 1.90640 -0.00033 0.00003 -0.00125 -0.00123 1.90517 A3 1.97320 0.00045 -0.00045 0.00380 0.00335 1.97654 A4 1.86589 -0.00012 0.00022 -0.00410 -0.00387 1.86202 A5 1.91371 -0.00026 0.00003 -0.00199 -0.00195 1.91175 A6 1.91070 0.00024 0.00010 0.00399 0.00409 1.91478 A7 1.88488 -0.00030 0.00016 -0.00267 -0.00250 1.88237 A8 1.90764 0.00011 -0.00004 0.00144 0.00140 1.90904 A9 1.97457 0.00031 -0.00045 0.00316 0.00271 1.97727 A10 1.87281 -0.00015 0.00020 -0.00409 -0.00389 1.86892 A11 1.90121 0.00016 0.00005 0.00174 0.00179 1.90300 A12 1.91970 -0.00015 0.00010 -0.00003 0.00007 1.91977 A13 2.18993 -0.00008 -0.00016 -0.00002 -0.00018 2.18975 A14 2.01060 0.00084 0.00003 0.00499 0.00502 2.01562 A15 2.08262 -0.00076 0.00012 -0.00496 -0.00483 2.07779 A16 2.12872 -0.00019 -0.00004 -0.00109 -0.00113 2.12759 A17 2.12405 -0.00025 0.00003 -0.00160 -0.00158 2.12247 A18 2.03041 0.00044 0.00001 0.00268 0.00270 2.03311 A19 2.17929 -0.00002 -0.00012 0.00017 0.00005 2.17934 A20 2.01641 0.00075 0.00000 0.00455 0.00455 2.02096 A21 2.08736 -0.00073 0.00011 -0.00468 -0.00457 2.08279 A22 2.12787 -0.00013 -0.00005 -0.00070 -0.00075 2.12712 A23 2.12683 -0.00031 0.00004 -0.00198 -0.00194 2.12489 A24 2.02849 0.00044 0.00001 0.00267 0.00268 2.03117 D1 1.16340 0.00000 0.00005 -0.02461 -0.02456 1.13884 D2 -3.08769 -0.00029 0.00036 -0.03017 -0.02981 -3.11749 D3 -0.94227 -0.00019 0.00016 -0.02696 -0.02679 -0.96906 D4 -0.86308 0.00033 -0.00029 -0.01853 -0.01883 -0.88191 D5 1.16902 0.00004 0.00002 -0.02409 -0.02408 1.14494 D6 -2.96875 0.00015 -0.00018 -0.02088 -0.02106 -2.98981 D7 -2.99508 -0.00004 -0.00013 -0.02533 -0.02546 -3.02054 D8 -0.96298 -0.00034 0.00018 -0.03089 -0.03071 -0.99369 D9 1.18244 -0.00023 -0.00002 -0.02767 -0.02769 1.15474 D10 2.11066 0.00004 -0.00001 0.00744 0.00743 2.11809 D11 -1.01382 0.00001 -0.00003 0.00560 0.00558 -1.00824 D12 -2.06075 0.00014 -0.00015 0.00734 0.00719 -2.05356 D13 1.09795 0.00011 -0.00017 0.00551 0.00534 1.10329 D14 -0.01893 -0.00002 0.00019 0.00356 0.00374 -0.01519 D15 3.13978 -0.00005 0.00017 0.00173 0.00189 -3.14152 D16 -2.05716 -0.00017 0.00023 -0.00994 -0.00971 -2.06687 D17 1.07630 -0.00015 0.00028 -0.00874 -0.00846 1.06784 D18 2.12965 -0.00010 0.00028 -0.00981 -0.00954 2.12012 D19 -1.02006 -0.00008 0.00033 -0.00861 -0.00828 -1.02835 D20 0.08156 0.00008 -0.00006 -0.00587 -0.00593 0.07563 D21 -3.06816 0.00010 -0.00001 -0.00467 -0.00468 -3.07284 D22 3.13732 0.00015 0.00003 0.00479 0.00482 -3.14104 D23 -0.00860 0.00007 0.00006 0.00239 0.00244 -0.00616 D24 0.00416 0.00012 -0.00002 0.00350 0.00349 0.00765 D25 3.14142 0.00004 0.00001 0.00110 0.00111 -3.14066 D26 -3.13090 -0.00014 -0.00002 -0.00467 -0.00469 -3.13559 D27 0.01256 -0.00006 -0.00003 -0.00215 -0.00217 0.01038 D28 -0.00707 -0.00010 0.00000 -0.00269 -0.00269 -0.00976 D29 3.13639 -0.00002 -0.00001 -0.00016 -0.00018 3.13621 Item Value Threshold Converged? Maximum Force 0.002015 0.000450 NO RMS Force 0.000606 0.000300 NO Maximum Displacement 0.057092 0.001800 NO RMS Displacement 0.018028 0.001200 NO Predicted change in Energy=-5.251509D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709031 0.951001 -0.247880 2 6 0 0.666807 0.908412 0.467563 3 1 0 -0.558447 1.350482 -1.262718 4 1 0 -1.364990 1.658211 0.274934 5 1 0 1.015245 1.944510 0.590367 6 1 0 0.541191 0.489407 1.473387 7 6 0 1.707466 0.126864 -0.289442 8 6 0 2.324466 -0.970248 0.152173 9 1 0 1.953020 0.510151 -1.282532 10 1 0 3.069805 -1.490042 -0.444893 11 1 0 2.111195 -1.388557 1.134276 12 6 0 -1.377364 -0.394982 -0.330884 13 6 0 -2.577943 -0.682523 0.173766 14 1 0 -0.808255 -1.177108 -0.834613 15 1 0 -3.013058 -1.675541 0.090323 16 1 0 -3.177480 0.066697 0.688638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551323 0.000000 3 H 1.100980 2.165767 0.000000 4 H 1.097161 2.174282 1.763401 0.000000 5 H 2.159363 1.099995 2.502659 2.418054 0.000000 6 H 2.176898 1.096826 3.071958 2.536911 1.766855 7 C 2.553505 1.505604 2.752975 3.479013 2.134729 8 C 3.612942 2.525206 3.962183 4.531661 3.225196 9 H 2.889873 2.208118 2.648399 3.840954 2.538613 10 H 4.503011 3.515616 4.679918 5.486078 4.133900 11 H 3.916321 2.794070 4.513858 4.701609 3.550532 12 C 1.505068 2.552447 2.141398 2.140741 3.470808 13 C 2.517741 3.625713 3.205458 2.638282 4.470555 14 H 2.209740 2.867205 2.575731 3.095171 3.885900 15 H 3.510220 4.512264 4.124640 3.723455 5.438938 16 H 2.784295 3.941560 3.509306 2.447282 4.595082 6 7 8 9 10 6 H 0.000000 7 C 2.144575 0.000000 8 C 2.656364 1.333929 0.000000 9 H 3.096576 1.092444 2.094739 0.000000 10 H 3.740576 2.120028 1.087292 2.439185 0.000000 11 H 2.471166 2.118129 1.088574 3.077511 1.850138 12 C 2.778199 3.128932 3.777276 3.579993 4.581426 13 C 3.576511 4.385704 4.910893 4.906414 5.738631 14 H 3.150419 2.885551 3.290969 3.266820 3.910135 15 H 4.385493 5.067172 5.384276 5.596777 6.109181 16 H 3.824006 4.982264 5.624452 5.513999 6.537346 11 12 13 14 15 11 H 0.000000 12 C 3.912024 0.000000 13 C 4.838293 1.333695 0.000000 14 H 3.527666 1.090572 2.096005 0.000000 15 H 5.237382 2.119609 1.087370 2.442355 0.000000 16 H 5.503312 2.119668 1.088975 3.079053 1.849435 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 -0.712318 0.950379 -0.245532 2 6 0 0.666744 0.912693 0.463954 3 1 0 -0.567321 1.349000 -1.261521 4 1 0 -1.368043 1.656350 0.279245 5 1 0 1.012702 1.949954 0.583927 6 1 0 0.546733 0.494610 1.470845 7 6 0 1.706360 0.133202 -0.296597 8 6 0 2.328466 -0.961551 0.143707 9 1 0 1.946467 0.515933 -1.291232 10 1 0 3.072702 -1.479942 -0.455948 11 1 0 2.120696 -1.379223 1.127260 12 6 0 -1.377091 -0.397643 -0.323918 13 6 0 -2.574618 -0.688020 0.186329 14 1 0 -0.807913 -1.178757 -0.829137 15 1 0 -3.007205 -1.682402 0.106040 16 1 0 -3.174079 0.060114 0.702865 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0301798 1.8722324 1.6191847 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 215.7936123012 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:\Comp lab - physical\Part 1\SB_GAUCHE3_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001927 -0.000757 -0.000356 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.611319882 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000322940 -0.000639314 0.000413634 2 6 -0.000165774 -0.000200988 -0.000720542 3 1 -0.000104132 0.000152615 -0.000064921 4 1 0.000055873 -0.000011241 -0.000110639 5 1 0.000013788 -0.000002042 0.000174313 6 1 0.000083821 0.000064273 0.000028727 7 6 -0.000122300 0.000262350 0.000345046 8 6 0.000233825 -0.000039296 -0.000032687 9 1 0.000043490 -0.000247730 0.000052374 10 1 -0.000186500 0.000174731 0.000092028 11 1 -0.000026345 0.000090220 -0.000191340 12 6 -0.000086469 0.000477938 -0.000011064 13 6 -0.000174350 -0.000227862 -0.000074572 14 1 -0.000203582 0.000022717 0.000184657 15 1 0.000135951 0.000228772 -0.000028817 16 1 0.000179764 -0.000105142 -0.000056195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720542 RMS 0.000220372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000576023 RMS 0.000157294 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= -6.05D-05 DEPred=-5.25D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 8.33D-02 DXNew= 5.6564D-01 2.4977D-01 Trust test= 1.15D+00 RLast= 8.33D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00262 0.00608 0.00652 0.01702 0.01710 Eigenvalues --- 0.03145 0.03195 0.03195 0.03207 0.03958 Eigenvalues --- 0.04049 0.04882 0.05394 0.09412 0.09467 Eigenvalues --- 0.12761 0.12940 0.14503 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16011 0.20722 0.21971 Eigenvalues --- 0.22001 0.22023 0.27760 0.30989 0.31479 Eigenvalues --- 0.34911 0.35186 0.35504 0.35531 0.36341 Eigenvalues --- 0.36634 0.36654 0.36713 0.36795 0.37463 Eigenvalues --- 0.62838 0.66176 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.58158153D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17953 -0.17953 Iteration 1 RMS(Cart)= 0.01133466 RMS(Int)= 0.00002386 Iteration 2 RMS(Cart)= 0.00004696 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93158 -0.00023 -0.00128 -0.00071 -0.00199 2.92959 R2 2.08055 0.00010 0.00040 0.00041 0.00081 2.08136 R3 2.07333 -0.00009 0.00024 -0.00021 0.00002 2.07336 R4 2.84417 -0.00029 -0.00106 -0.00088 -0.00194 2.84222 R5 2.07869 0.00002 0.00030 0.00016 0.00046 2.07915 R6 2.07270 -0.00001 0.00032 0.00006 0.00038 2.07308 R7 2.84518 -0.00030 -0.00106 -0.00094 -0.00200 2.84318 R8 2.52076 -0.00022 -0.00042 -0.00011 -0.00053 2.52023 R9 2.06442 -0.00013 0.00014 -0.00026 -0.00013 2.06429 R10 2.05468 -0.00026 -0.00015 -0.00065 -0.00079 2.05389 R11 2.05711 -0.00020 -0.00003 -0.00047 -0.00050 2.05660 R12 2.52032 -0.00017 -0.00042 -0.00002 -0.00043 2.51989 R13 2.06088 -0.00021 0.00017 -0.00053 -0.00035 2.06053 R14 2.05483 -0.00026 -0.00014 -0.00064 -0.00078 2.05405 R15 2.05787 -0.00020 -0.00003 -0.00047 -0.00050 2.05736 A1 1.88995 -0.00012 -0.00015 0.00020 0.00004 1.88998 A2 1.90517 -0.00015 -0.00022 -0.00096 -0.00118 1.90399 A3 1.97654 0.00058 0.00060 0.00372 0.00432 1.98086 A4 1.86202 0.00000 -0.00070 -0.00208 -0.00277 1.85925 A5 1.91175 -0.00013 -0.00035 0.00033 -0.00003 1.91173 A6 1.91478 -0.00020 0.00073 -0.00154 -0.00080 1.91398 A7 1.88237 -0.00012 -0.00045 -0.00061 -0.00106 1.88131 A8 1.90904 -0.00004 0.00025 0.00056 0.00081 1.90985 A9 1.97727 0.00046 0.00049 0.00309 0.00357 1.98084 A10 1.86892 -0.00003 -0.00070 -0.00208 -0.00278 1.86614 A11 1.90300 -0.00012 0.00032 -0.00074 -0.00042 1.90258 A12 1.91977 -0.00017 0.00001 -0.00051 -0.00051 1.91927 A13 2.18975 0.00006 -0.00003 0.00040 0.00037 2.19012 A14 2.01562 0.00018 0.00090 0.00121 0.00212 2.01774 A15 2.07779 -0.00024 -0.00087 -0.00161 -0.00248 2.07531 A16 2.12759 -0.00006 -0.00020 -0.00040 -0.00060 2.12699 A17 2.12247 -0.00002 -0.00028 -0.00012 -0.00040 2.12207 A18 2.03311 0.00008 0.00048 0.00053 0.00101 2.03412 A19 2.17934 0.00015 0.00001 0.00086 0.00087 2.18021 A20 2.02096 0.00009 0.00082 0.00070 0.00151 2.02247 A21 2.08279 -0.00025 -0.00082 -0.00155 -0.00237 2.08041 A22 2.12712 -0.00003 -0.00013 -0.00018 -0.00032 2.12680 A23 2.12489 -0.00005 -0.00035 -0.00033 -0.00068 2.12421 A24 2.03117 0.00008 0.00048 0.00052 0.00100 2.03217 D1 1.13884 -0.00001 -0.00441 0.01031 0.00590 1.14474 D2 -3.11749 -0.00014 -0.00535 0.00780 0.00245 -3.11505 D3 -0.96906 -0.00006 -0.00481 0.00972 0.00491 -0.96415 D4 -0.88191 0.00013 -0.00338 0.01317 0.00979 -0.87212 D5 1.14494 0.00001 -0.00432 0.01067 0.00634 1.15128 D6 -2.98981 0.00008 -0.00378 0.01258 0.00880 -2.98101 D7 -3.02054 0.00011 -0.00457 0.01330 0.00873 -3.01182 D8 -0.99369 -0.00001 -0.00551 0.01079 0.00528 -0.98842 D9 1.15474 0.00006 -0.00497 0.01270 0.00773 1.16248 D10 2.11809 0.00000 0.00133 0.00370 0.00503 2.12313 D11 -1.00824 -0.00001 0.00100 0.00316 0.00416 -1.00408 D12 -2.05356 0.00014 0.00129 0.00668 0.00798 -2.04559 D13 1.10329 0.00014 0.00096 0.00614 0.00710 1.11039 D14 -0.01519 -0.00006 0.00067 0.00348 0.00415 -0.01104 D15 -3.14152 -0.00006 0.00034 0.00294 0.00327 -3.13825 D16 -2.06687 -0.00008 -0.00174 -0.00862 -0.01036 -2.07724 D17 1.06784 -0.00007 -0.00152 -0.00824 -0.00976 1.05809 D18 2.12012 -0.00013 -0.00171 -0.00933 -0.01104 2.10908 D19 -1.02835 -0.00013 -0.00149 -0.00895 -0.01044 -1.03879 D20 0.07563 0.00007 -0.00106 -0.00608 -0.00715 0.06848 D21 -3.07284 0.00007 -0.00084 -0.00570 -0.00654 -3.07938 D22 -3.14104 0.00001 0.00087 0.00019 0.00105 -3.13999 D23 -0.00616 0.00004 0.00044 0.00157 0.00201 -0.00415 D24 0.00765 0.00000 0.00063 -0.00021 0.00041 0.00807 D25 -3.14066 0.00004 0.00020 0.00117 0.00137 -3.13929 D26 -3.13559 -0.00003 -0.00084 -0.00113 -0.00197 -3.13756 D27 0.01038 -0.00005 -0.00039 -0.00191 -0.00230 0.00808 D28 -0.00976 -0.00002 -0.00048 -0.00055 -0.00104 -0.01080 D29 3.13621 -0.00004 -0.00003 -0.00134 -0.00137 3.13484 Item Value Threshold Converged? Maximum Force 0.000576 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.036867 0.001800 NO RMS Displacement 0.011318 0.001200 NO Predicted change in Energy=-8.821054D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708982 0.944838 -0.246430 2 6 0 0.666663 0.901016 0.467024 3 1 0 -0.559186 1.344726 -1.261689 4 1 0 -1.361587 1.655578 0.275819 5 1 0 1.012266 1.937719 0.594813 6 1 0 0.543079 0.479432 1.472244 7 6 0 1.710647 0.126218 -0.290234 8 6 0 2.338486 -0.963906 0.152562 9 1 0 1.951606 0.506746 -1.285436 10 1 0 3.086484 -1.477985 -0.445360 11 1 0 2.130705 -1.381542 1.135833 12 6 0 -1.384710 -0.396333 -0.328819 13 6 0 -2.588763 -0.676355 0.171160 14 1 0 -0.820025 -1.183852 -0.828708 15 1 0 -3.029138 -1.666466 0.086182 16 1 0 -3.184915 0.076899 0.683507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550270 0.000000 3 H 1.101408 2.165187 0.000000 4 H 1.097173 2.172492 1.761933 0.000000 5 H 2.157822 1.100239 2.503538 2.411750 0.000000 6 H 2.176718 1.097029 3.072151 2.538209 1.765397 7 C 2.554734 1.504545 2.753294 3.478215 2.133678 8 C 3.617950 2.524245 3.965652 4.535133 3.220850 9 H 2.889669 2.208539 2.647045 3.838565 2.542711 10 H 4.507240 3.513919 4.682414 5.488593 4.129331 11 H 3.922566 2.792991 4.518425 4.707423 3.544165 12 C 1.504040 2.554332 2.140800 2.139266 3.470791 13 C 2.517186 3.629522 3.202657 2.637200 4.469930 14 H 2.209683 2.869815 2.578607 3.094451 3.889461 15 H 3.508941 4.516188 4.121250 3.721917 5.438916 16 H 2.783585 3.944704 3.505086 2.446009 4.592042 6 7 8 9 10 6 H 0.000000 7 C 2.143433 0.000000 8 C 2.654858 1.333650 0.000000 9 H 3.096690 1.092377 2.092925 0.000000 10 H 3.738662 2.119070 1.086872 2.435741 0.000000 11 H 2.469201 2.117418 1.088308 3.075753 1.850132 12 C 2.779777 3.139392 3.796848 3.586317 4.601644 13 C 3.582889 4.397947 4.935667 4.912876 5.764646 14 H 3.149435 2.900093 3.314734 3.278515 3.936278 15 H 4.391672 5.081434 5.413814 5.604641 6.141572 16 H 3.831720 4.991707 5.645630 5.517731 6.559151 11 12 13 14 15 11 H 0.000000 12 C 3.933699 0.000000 13 C 4.868394 1.333467 0.000000 14 H 3.550396 1.090387 2.094212 0.000000 15 H 5.273228 2.118870 1.086956 2.439287 0.000000 16 H 5.530594 2.118842 1.088709 3.077172 1.849428 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 -0.712623 0.943975 -0.244854 2 6 0 0.666575 0.906439 0.462069 3 1 0 -0.569036 1.341871 -1.261792 4 1 0 -1.365060 1.653832 0.278804 5 1 0 1.009353 1.944587 0.585672 6 1 0 0.549224 0.486909 1.468894 7 6 0 1.709466 0.133241 -0.298325 8 6 0 2.343034 -0.953719 0.144090 9 1 0 1.944374 0.512127 -1.295597 10 1 0 3.089847 -1.466787 -0.456178 11 1 0 2.141369 -1.369632 1.129362 12 6 0 -1.384293 -0.399617 -0.320727 13 6 0 -2.584993 -0.682387 0.185725 14 1 0 -0.819413 -1.186488 -0.821416 15 1 0 -3.022490 -1.674152 0.105276 16 1 0 -3.181167 0.070145 0.699106 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1006485 1.8576585 1.6114867 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 215.6994519521 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:\Comp lab - physical\Part 1\SB_GAUCHE3_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000551 -0.000220 -0.000230 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.611327591 A.U. after 10 cycles NFock= 10 Conv=0.30D-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 0.000042965 0.000281220 -0.000028241 2 6 -0.000053273 0.000197778 0.000089945 3 1 -0.000028113 -0.000047239 0.000067051 4 1 -0.000007344 -0.000049756 -0.000010306 5 1 0.000002151 -0.000054339 0.000013631 6 1 0.000013181 -0.000009453 -0.000072654 7 6 0.000009774 -0.000010154 -0.000235676 8 6 0.000078813 -0.000143201 0.000136342 9 1 -0.000075514 0.000010073 0.000041415 10 1 0.000015654 -0.000004274 0.000010858 11 1 0.000021230 -0.000031418 -0.000017734 12 6 0.000120745 -0.000157534 -0.000059749 13 6 -0.000171819 0.000023294 0.000049272 14 1 0.000056264 0.000018636 0.000002279 15 1 -0.000000318 0.000004052 0.000008027 16 1 -0.000024398 -0.000027686 0.000005540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281220 RMS 0.000084380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244840 RMS 0.000058702 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= -7.71D-06 DEPred=-8.82D-06 R= 8.74D-01 TightC=F SS= 1.41D+00 RLast= 3.55D-02 DXNew= 5.6564D-01 1.0659D-01 Trust test= 8.74D-01 RLast= 3.55D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00267 0.00518 0.00653 0.01696 0.01706 Eigenvalues --- 0.03128 0.03195 0.03197 0.03208 0.03969 Eigenvalues --- 0.04050 0.05142 0.05394 0.09445 0.09470 Eigenvalues --- 0.12761 0.12980 0.15486 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16098 0.21543 0.21973 Eigenvalues --- 0.22010 0.22186 0.27668 0.31468 0.31733 Eigenvalues --- 0.35009 0.35186 0.35504 0.35551 0.36356 Eigenvalues --- 0.36629 0.36652 0.36712 0.36796 0.37314 Eigenvalues --- 0.62854 0.68237 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.88710319D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83967 0.21441 -0.05409 Iteration 1 RMS(Cart)= 0.00400095 RMS(Int)= 0.00000636 Iteration 2 RMS(Cart)= 0.00001069 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92959 0.00000 -0.00007 -0.00004 -0.00010 2.92948 R2 2.08136 -0.00008 -0.00001 -0.00014 -0.00015 2.08121 R3 2.07336 -0.00003 0.00007 -0.00015 -0.00009 2.07327 R4 2.84222 0.00013 -0.00001 0.00025 0.00024 2.84246 R5 2.07915 -0.00005 0.00002 -0.00011 -0.00009 2.07906 R6 2.07308 -0.00006 0.00004 -0.00017 -0.00013 2.07295 R7 2.84318 0.00015 0.00000 0.00028 0.00029 2.84346 R8 2.52023 0.00024 -0.00004 0.00033 0.00029 2.52053 R9 2.06429 -0.00005 0.00006 -0.00020 -0.00014 2.06416 R10 2.05389 0.00001 0.00008 -0.00013 -0.00005 2.05384 R11 2.05660 -0.00001 0.00007 -0.00013 -0.00006 2.05655 R12 2.51989 0.00020 -0.00006 0.00029 0.00024 2.52013 R13 2.06053 0.00002 0.00011 -0.00011 0.00000 2.06053 R14 2.05405 0.00000 0.00008 -0.00015 -0.00007 2.05398 R15 2.05736 -0.00001 0.00007 -0.00012 -0.00005 2.05731 A1 1.88998 0.00003 -0.00005 -0.00003 -0.00009 1.88990 A2 1.90399 0.00008 0.00012 0.00043 0.00055 1.90453 A3 1.98086 -0.00012 -0.00051 0.00030 -0.00021 1.98065 A4 1.85925 -0.00001 0.00023 -0.00023 0.00001 1.85925 A5 1.91173 0.00001 -0.00010 -0.00030 -0.00040 1.91132 A6 1.91398 0.00003 0.00035 -0.00019 0.00016 1.91414 A7 1.88131 0.00003 0.00003 0.00031 0.00034 1.88166 A8 1.90985 0.00003 -0.00005 0.00002 -0.00004 1.90982 A9 1.98084 -0.00007 -0.00043 0.00037 -0.00005 1.98079 A10 1.86614 -0.00001 0.00024 -0.00031 -0.00008 1.86606 A11 1.90258 0.00004 0.00016 0.00024 0.00040 1.90298 A12 1.91927 -0.00002 0.00009 -0.00064 -0.00056 1.91871 A13 2.19012 0.00000 -0.00007 0.00009 0.00002 2.19015 A14 2.01774 -0.00006 -0.00007 -0.00013 -0.00020 2.01754 A15 2.07531 0.00007 0.00014 0.00004 0.00018 2.07548 A16 2.12699 -0.00001 0.00004 -0.00011 -0.00008 2.12691 A17 2.12207 0.00004 -0.00002 0.00023 0.00021 2.12227 A18 2.03412 -0.00004 -0.00002 -0.00011 -0.00013 2.03399 A19 2.18021 0.00003 -0.00014 0.00033 0.00020 2.18041 A20 2.02247 -0.00007 0.00000 -0.00027 -0.00027 2.02220 A21 2.08041 0.00004 0.00013 -0.00006 0.00008 2.08049 A22 2.12680 -0.00002 0.00001 -0.00014 -0.00013 2.12667 A23 2.12421 0.00005 0.00000 0.00021 0.00022 2.12443 A24 2.03217 -0.00003 -0.00001 -0.00007 -0.00008 2.03208 D1 1.14474 0.00002 -0.00227 -0.00239 -0.00467 1.14007 D2 -3.11505 0.00004 -0.00200 -0.00259 -0.00459 -3.11964 D3 -0.96415 -0.00001 -0.00224 -0.00314 -0.00538 -0.96953 D4 -0.87212 -0.00003 -0.00259 -0.00233 -0.00492 -0.87704 D5 1.15128 0.00000 -0.00232 -0.00252 -0.00484 1.14644 D6 -2.98101 -0.00006 -0.00255 -0.00308 -0.00563 -2.98664 D7 -3.01182 -0.00004 -0.00278 -0.00261 -0.00538 -3.01720 D8 -0.98842 -0.00001 -0.00251 -0.00280 -0.00531 -0.99372 D9 1.16248 -0.00007 -0.00274 -0.00336 -0.00610 1.15638 D10 2.12313 0.00005 -0.00041 0.00383 0.00342 2.12655 D11 -1.00408 0.00004 -0.00037 0.00338 0.00302 -1.00106 D12 -2.04559 0.00001 -0.00089 0.00377 0.00288 -2.04271 D13 1.11039 0.00000 -0.00085 0.00332 0.00247 1.11286 D14 -0.01104 0.00001 -0.00046 0.00321 0.00274 -0.00830 D15 -3.13825 0.00001 -0.00042 0.00276 0.00234 -3.13591 D16 -2.07724 0.00000 0.00114 -0.00384 -0.00270 -2.07994 D17 1.05809 0.00000 0.00111 -0.00339 -0.00228 1.05580 D18 2.10908 -0.00003 0.00125 -0.00464 -0.00339 2.10569 D19 -1.03879 -0.00002 0.00123 -0.00419 -0.00297 -1.04176 D20 0.06848 -0.00003 0.00083 -0.00404 -0.00321 0.06527 D21 -3.07938 -0.00002 0.00080 -0.00359 -0.00279 -3.08217 D22 -3.13999 0.00002 0.00009 0.00049 0.00058 -3.13940 D23 -0.00415 0.00001 -0.00019 0.00076 0.00057 -0.00359 D24 0.00807 0.00001 0.00012 0.00003 0.00015 0.00822 D25 -3.13929 0.00000 -0.00016 0.00029 0.00014 -3.13915 D26 -3.13756 0.00000 0.00006 -0.00031 -0.00025 -3.13781 D27 0.00808 0.00000 0.00025 -0.00057 -0.00032 0.00776 D28 -0.01080 0.00001 0.00002 0.00015 0.00017 -0.01063 D29 3.13484 0.00000 0.00021 -0.00011 0.00010 3.13494 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.011873 0.001800 NO RMS Displacement 0.004000 0.001200 NO Predicted change in Energy=-1.084071D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709492 0.946718 -0.244165 2 6 0 0.667529 0.902337 0.466476 3 1 0 -0.561919 1.349108 -1.258677 4 1 0 -1.362156 1.655347 0.280776 5 1 0 1.015072 1.938634 0.591861 6 1 0 0.545462 0.482653 1.472600 7 6 0 1.708685 0.123893 -0.291238 8 6 0 2.337837 -0.964664 0.154008 9 1 0 1.946371 0.500463 -1.288651 10 1 0 3.083906 -1.481140 -0.444215 11 1 0 2.133208 -1.378501 1.139511 12 6 0 -1.383651 -0.395222 -0.329131 13 6 0 -2.588018 -0.677576 0.169115 14 1 0 -0.817470 -1.181118 -0.829878 15 1 0 -3.026961 -1.668093 0.081928 16 1 0 -3.185775 0.073895 0.682149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550215 0.000000 3 H 1.101331 2.165017 0.000000 4 H 1.097128 2.172817 1.761839 0.000000 5 H 2.157998 1.100190 2.501786 2.414174 0.000000 6 H 2.176591 1.096960 3.071956 2.536664 1.765252 7 C 2.554767 1.504696 2.755491 3.478882 2.134068 8 C 3.619135 2.524531 3.969611 4.535470 3.220336 9 H 2.888547 2.208485 2.648135 3.839689 2.544008 10 H 4.508257 3.514142 4.686757 5.489138 4.128968 11 H 3.924557 2.793459 4.522706 4.707360 3.543097 12 C 1.504166 2.554211 2.140558 2.139459 3.471164 13 C 2.517537 3.630859 3.201737 2.637752 4.472753 14 H 2.209617 2.868195 2.578996 3.094475 3.887467 15 H 3.509165 4.517106 4.120335 3.722415 5.441189 16 H 2.784216 3.947250 3.503940 2.446973 4.597011 6 7 8 9 10 6 H 0.000000 7 C 2.143110 0.000000 8 C 2.654435 1.333805 0.000000 9 H 3.096348 1.092305 2.093109 0.000000 10 H 3.738230 2.119143 1.086847 2.435941 0.000000 11 H 2.468964 2.117653 1.088279 3.075936 1.850013 12 C 2.781794 3.135835 3.795677 3.579383 4.599079 13 C 3.586628 4.394990 4.934237 4.906480 5.761303 14 H 3.150734 2.893898 3.312227 3.267569 3.931855 15 H 4.395667 5.077087 5.411199 5.595995 6.136324 16 H 3.835886 4.990563 5.645160 5.514067 6.557113 11 12 13 14 15 11 H 0.000000 12 C 3.935993 0.000000 13 C 4.870619 1.333593 0.000000 14 H 3.553020 1.090386 2.094369 0.000000 15 H 5.275385 2.118876 1.086921 2.439342 0.000000 16 H 5.532649 2.119058 1.088681 3.077362 1.849327 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 -0.713524 0.945361 -0.243200 2 6 0 0.667392 0.908467 0.460276 3 1 0 -0.572796 1.344754 -1.259866 4 1 0 -1.365990 1.653430 0.282742 5 1 0 1.011798 1.946452 0.580230 6 1 0 0.552188 0.491844 1.468479 7 6 0 1.707365 0.131189 -0.300253 8 6 0 2.342845 -0.953515 0.145412 9 1 0 1.938390 0.505150 -1.300209 10 1 0 3.087623 -1.469348 -0.454970 11 1 0 2.144950 -1.364664 1.133412 12 6 0 -1.383207 -0.399313 -0.319946 13 6 0 -2.583879 -0.684316 0.185656 14 1 0 -0.816811 -1.184879 -0.820968 15 1 0 -3.019649 -1.676723 0.104226 16 1 0 -3.181659 0.066753 0.699252 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0912082 1.8590713 1.6119794 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 215.7041935146 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:\Comp lab - physical\Part 1\SB_GAUCHE3_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000438 -0.000170 -0.000115 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.611328867 A.U. after 8 cycles NFock= 8 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 0.000054307 0.000146699 -0.000062929 2 6 -0.000067123 0.000063526 0.000104024 3 1 -0.000014810 -0.000022154 0.000011094 4 1 0.000008634 -0.000021079 0.000012987 5 1 0.000014711 -0.000027722 -0.000009889 6 1 -0.000004385 -0.000017685 -0.000015774 7 6 0.000060852 -0.000036473 -0.000112965 8 6 -0.000007555 0.000019017 0.000050303 9 1 -0.000031574 0.000008399 -0.000005380 10 1 0.000019543 -0.000012879 -0.000009581 11 1 0.000003343 -0.000017853 0.000001304 12 6 -0.000025701 -0.000116800 0.000013910 13 6 -0.000014433 0.000046497 -0.000004438 14 1 0.000030873 0.000011686 0.000011905 15 1 -0.000012528 -0.000018088 -0.000000526 16 1 -0.000014154 -0.000005093 0.000015957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146699 RMS 0.000043986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088937 RMS 0.000021578 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= -1.28D-06 DEPred=-1.08D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-02 DXNew= 5.6564D-01 5.5912D-02 Trust test= 1.18D+00 RLast= 1.86D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00303 0.00416 0.00650 0.01691 0.01706 Eigenvalues --- 0.03121 0.03195 0.03197 0.03209 0.03968 Eigenvalues --- 0.04370 0.05089 0.05399 0.09413 0.09468 Eigenvalues --- 0.12874 0.13000 0.15123 0.15933 0.16000 Eigenvalues --- 0.16000 0.16006 0.16010 0.21366 0.21931 Eigenvalues --- 0.21973 0.22173 0.27478 0.30943 0.31490 Eigenvalues --- 0.34947 0.35190 0.35481 0.35560 0.36354 Eigenvalues --- 0.36641 0.36664 0.36717 0.36796 0.37522 Eigenvalues --- 0.62869 0.67646 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-9.10426546D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.33416 -0.27639 -0.09335 0.03558 Iteration 1 RMS(Cart)= 0.00246671 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92948 0.00000 0.00010 -0.00029 -0.00018 2.92930 R2 2.08121 -0.00002 -0.00008 0.00001 -0.00007 2.08114 R3 2.07327 -0.00001 -0.00007 0.00002 -0.00005 2.07322 R4 2.84246 0.00009 0.00018 0.00013 0.00031 2.84277 R5 2.07906 -0.00002 -0.00006 -0.00002 -0.00008 2.07897 R6 2.07295 -0.00001 -0.00009 0.00006 -0.00003 2.07293 R7 2.84346 0.00008 0.00019 0.00011 0.00030 2.84376 R8 2.52053 0.00003 0.00015 -0.00008 0.00007 2.52060 R9 2.06416 0.00000 -0.00008 0.00005 -0.00003 2.06413 R10 2.05384 0.00002 -0.00003 0.00007 0.00004 2.05388 R11 2.05655 0.00001 -0.00004 0.00004 0.00000 2.05655 R12 2.52013 0.00003 0.00014 -0.00007 0.00007 2.52019 R13 2.06053 0.00000 -0.00006 0.00007 0.00001 2.06054 R14 2.05398 0.00002 -0.00004 0.00007 0.00003 2.05402 R15 2.05731 0.00001 -0.00004 0.00004 0.00000 2.05731 A1 1.88990 0.00002 0.00000 0.00012 0.00013 1.89002 A2 1.90453 0.00001 0.00016 -0.00001 0.00015 1.90469 A3 1.98065 -0.00004 0.00006 -0.00029 -0.00024 1.98041 A4 1.85925 0.00000 -0.00002 0.00018 0.00016 1.85941 A5 1.91132 0.00000 -0.00007 -0.00009 -0.00016 1.91116 A6 1.91414 0.00000 -0.00014 0.00013 -0.00001 1.91413 A7 1.88166 0.00002 0.00014 -0.00001 0.00014 1.88179 A8 1.90982 0.00001 -0.00002 0.00016 0.00015 1.90996 A9 1.98079 -0.00003 0.00009 -0.00026 -0.00017 1.98062 A10 1.86606 0.00000 -0.00005 0.00017 0.00012 1.86618 A11 1.90298 -0.00001 0.00005 -0.00020 -0.00015 1.90283 A12 1.91871 0.00001 -0.00022 0.00015 -0.00007 1.91864 A13 2.19015 -0.00002 0.00004 -0.00018 -0.00014 2.19000 A14 2.01754 -0.00002 -0.00012 0.00003 -0.00009 2.01745 A15 2.07548 0.00004 0.00009 0.00015 0.00024 2.07572 A16 2.12691 0.00000 -0.00002 -0.00004 -0.00006 2.12684 A17 2.12227 0.00002 0.00010 0.00005 0.00015 2.12242 A18 2.03399 -0.00001 -0.00008 0.00000 -0.00008 2.03391 A19 2.18041 0.00000 0.00011 -0.00005 0.00007 2.18047 A20 2.02220 -0.00003 -0.00016 -0.00007 -0.00023 2.02198 A21 2.08049 0.00003 0.00005 0.00012 0.00017 2.08066 A22 2.12667 -0.00001 -0.00004 -0.00009 -0.00012 2.12655 A23 2.12443 0.00002 0.00010 0.00009 0.00019 2.12462 A24 2.03208 -0.00001 -0.00007 0.00000 -0.00007 2.03202 D1 1.14007 0.00000 -0.00035 0.00085 0.00050 1.14057 D2 -3.11964 0.00002 -0.00033 0.00113 0.00080 -3.11884 D3 -0.96953 0.00002 -0.00056 0.00126 0.00070 -0.96883 D4 -0.87704 -0.00002 -0.00041 0.00058 0.00017 -0.87687 D5 1.14644 0.00000 -0.00040 0.00086 0.00046 1.14690 D6 -2.98664 0.00000 -0.00062 0.00099 0.00037 -2.98627 D7 -3.01720 -0.00001 -0.00039 0.00062 0.00023 -3.01697 D8 -0.99372 0.00001 -0.00038 0.00090 0.00053 -0.99320 D9 1.15638 0.00001 -0.00061 0.00104 0.00043 1.15681 D10 2.12655 0.00001 0.00117 0.00225 0.00342 2.12997 D11 -1.00106 0.00001 0.00105 0.00195 0.00300 -0.99806 D12 -2.04271 0.00001 0.00117 0.00214 0.00331 -2.03940 D13 1.11286 0.00001 0.00105 0.00184 0.00289 1.11575 D14 -0.00830 0.00002 0.00102 0.00237 0.00340 -0.00490 D15 -3.13591 0.00001 0.00090 0.00208 0.00298 -3.13293 D16 -2.07994 -0.00001 -0.00116 -0.00225 -0.00341 -2.08335 D17 1.05580 -0.00001 -0.00103 -0.00191 -0.00294 1.05287 D18 2.10569 -0.00001 -0.00143 -0.00194 -0.00337 2.10232 D19 -1.04176 -0.00001 -0.00130 -0.00159 -0.00289 -1.04465 D20 0.06527 -0.00002 -0.00127 -0.00211 -0.00339 0.06189 D21 -3.08217 -0.00001 -0.00114 -0.00177 -0.00291 -3.08508 D22 -3.13940 0.00001 0.00008 0.00049 0.00057 -3.13883 D23 -0.00359 0.00001 0.00022 0.00043 0.00065 -0.00294 D24 0.00822 0.00000 -0.00005 0.00014 0.00009 0.00831 D25 -3.13915 0.00000 0.00008 0.00008 0.00016 -3.13899 D26 -3.13781 -0.00001 -0.00003 -0.00043 -0.00046 -3.13827 D27 0.00776 -0.00001 -0.00016 -0.00035 -0.00051 0.00725 D28 -0.01063 0.00000 0.00009 -0.00013 -0.00004 -0.01066 D29 3.13494 0.00000 -0.00004 -0.00004 -0.00008 3.13486 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.008662 0.001800 NO RMS Displacement 0.002467 0.001200 NO Predicted change in Energy=-2.779904D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709534 0.946555 -0.243143 2 6 0 0.667694 0.901495 0.466842 3 1 0 -0.562341 1.348764 -1.257741 4 1 0 -1.361805 1.655265 0.282118 5 1 0 1.015716 1.937548 0.592522 6 1 0 0.546141 0.481219 1.472766 7 6 0 1.708304 0.123116 -0.292004 8 6 0 2.339966 -0.963779 0.153869 9 1 0 1.943395 0.498601 -1.290421 10 1 0 3.085783 -1.480008 -0.444921 11 1 0 2.137791 -1.376519 1.140338 12 6 0 -1.384081 -0.395389 -0.327875 13 6 0 -2.589862 -0.676622 0.167671 14 1 0 -0.816903 -1.181984 -0.826406 15 1 0 -3.028994 -1.667062 0.080343 16 1 0 -3.188642 0.075533 0.678509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550118 0.000000 3 H 1.101293 2.164999 0.000000 4 H 1.097099 2.172823 1.761889 0.000000 5 H 2.157983 1.100146 2.502080 2.414257 0.000000 6 H 2.176604 1.096946 3.071976 2.536984 1.765283 7 C 2.554678 1.504855 2.755120 3.478888 2.134064 8 C 3.620283 2.524617 3.970375 4.536403 3.219278 9 H 2.887124 2.208554 2.646235 3.838632 2.544923 10 H 4.509252 3.514259 4.687369 5.489951 4.128093 11 H 3.926571 2.793588 4.524231 4.709080 3.541497 12 C 1.504330 2.554068 2.140555 2.139573 3.471131 13 C 2.517758 3.632028 3.200754 2.637977 4.473765 14 H 2.209616 2.866601 2.579832 3.094467 3.886300 15 H 3.509350 4.518005 4.119472 3.722646 5.441987 16 H 2.784619 3.949474 3.502519 2.447451 4.599035 6 7 8 9 10 6 H 0.000000 7 C 2.143192 0.000000 8 C 2.654302 1.333844 0.000000 9 H 3.096421 1.092288 2.093274 0.000000 10 H 3.738143 2.119160 1.086869 2.436147 0.000000 11 H 2.468816 2.117775 1.088279 3.076110 1.849985 12 C 2.781458 3.135758 3.797851 3.577403 4.601063 13 C 3.588647 4.396034 4.938204 4.904855 5.764862 14 H 3.148067 2.892324 3.312759 3.264800 3.932595 15 H 4.397220 5.077930 5.415325 5.594081 6.140145 16 H 3.839796 4.992418 5.649861 5.513028 6.561266 11 12 13 14 15 11 H 0.000000 12 C 3.939778 0.000000 13 C 4.877155 1.333628 0.000000 14 H 3.554736 1.090392 2.094508 0.000000 15 H 5.282393 2.118852 1.086938 2.439435 0.000000 16 H 5.540094 2.119202 1.088684 3.077542 1.849305 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 -0.713761 0.944871 -0.242821 2 6 0 0.667452 0.908130 0.459863 3 1 0 -0.573624 1.343363 -1.259882 4 1 0 -1.365932 1.653263 0.282993 5 1 0 1.012117 1.946042 0.579305 6 1 0 0.552979 0.491633 1.468187 7 6 0 1.706961 0.130588 -0.301345 8 6 0 2.345249 -0.951966 0.145650 9 1 0 1.935186 0.502765 -1.302590 10 1 0 3.089817 -1.467829 -0.455006 11 1 0 2.150020 -1.361322 1.134925 12 6 0 -1.383533 -0.400017 -0.318260 13 6 0 -2.585512 -0.683817 0.184996 14 1 0 -0.816005 -1.186507 -0.816556 15 1 0 -3.021255 -1.676307 0.104209 16 1 0 -3.184441 0.068165 0.695916 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1006261 1.8572285 1.6108972 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 215.6875283320 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:\Comp lab - physical\Part 1\SB_GAUCHE3_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000287 -0.000067 -0.000096 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.611329283 A.U. after 8 cycles NFock= 8 Conv=0.36D-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 0.000009347 0.000022102 -0.000016486 2 6 -0.000015127 -0.000000021 0.000018880 3 1 -0.000005152 0.000000314 -0.000004781 4 1 -0.000004624 -0.000004273 0.000003564 5 1 0.000018598 0.000002894 -0.000000995 6 1 0.000000527 -0.000004143 -0.000003039 7 6 0.000032649 -0.000032142 0.000004624 8 6 -0.000012943 0.000036314 -0.000011398 9 1 -0.000010320 0.000005566 -0.000009499 10 1 0.000006595 -0.000011133 -0.000005857 11 1 -0.000002344 -0.000002010 0.000002595 12 6 -0.000048436 -0.000027902 0.000018289 13 6 0.000030844 0.000018989 -0.000018189 14 1 0.000010770 0.000003260 0.000007416 15 1 -0.000008297 -0.000010779 0.000006942 16 1 -0.000002086 0.000002964 0.000007934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048436 RMS 0.000015607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026825 RMS 0.000008057 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= -4.15D-07 DEPred=-2.78D-07 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.12D-02 DXMaxT set to 3.36D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00262 0.00350 0.00649 0.01701 0.01712 Eigenvalues --- 0.03131 0.03195 0.03197 0.03211 0.03972 Eigenvalues --- 0.04363 0.05016 0.05401 0.09362 0.09471 Eigenvalues --- 0.12785 0.13014 0.14776 0.15992 0.16000 Eigenvalues --- 0.16002 0.16006 0.16136 0.21369 0.21955 Eigenvalues --- 0.21977 0.22175 0.27882 0.30538 0.31479 Eigenvalues --- 0.35088 0.35222 0.35501 0.35579 0.36379 Eigenvalues --- 0.36640 0.36667 0.36722 0.36798 0.38103 Eigenvalues --- 0.62867 0.69559 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.23721330D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.37215 -0.41156 0.04960 -0.01528 0.00509 Iteration 1 RMS(Cart)= 0.00115112 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92930 0.00002 -0.00005 0.00007 0.00002 2.92932 R2 2.08114 0.00000 -0.00002 0.00003 0.00000 2.08115 R3 2.07322 0.00000 -0.00002 0.00002 0.00000 2.07321 R4 2.84277 0.00002 0.00012 -0.00001 0.00011 2.84288 R5 2.07897 0.00001 -0.00003 0.00005 0.00002 2.07900 R6 2.07293 0.00000 -0.00001 0.00000 -0.00001 2.07292 R7 2.84376 0.00002 0.00011 -0.00002 0.00009 2.84385 R8 2.52060 -0.00003 0.00002 -0.00006 -0.00004 2.52056 R9 2.06413 0.00001 -0.00001 0.00002 0.00001 2.06414 R10 2.05388 0.00001 0.00001 0.00002 0.00003 2.05392 R11 2.05655 0.00001 0.00000 0.00001 0.00001 2.05656 R12 2.52019 -0.00003 0.00002 -0.00007 -0.00004 2.52015 R13 2.06054 0.00000 0.00000 0.00001 0.00001 2.06055 R14 2.05402 0.00001 0.00001 0.00003 0.00004 2.05405 R15 2.05731 0.00000 0.00000 0.00001 0.00001 2.05732 A1 1.89002 0.00000 0.00006 -0.00001 0.00005 1.89007 A2 1.90469 0.00001 0.00003 0.00009 0.00012 1.90481 A3 1.98041 0.00000 -0.00005 -0.00002 -0.00008 1.98034 A4 1.85941 0.00000 0.00005 -0.00002 0.00002 1.85943 A5 1.91116 0.00000 -0.00003 0.00001 -0.00003 1.91113 A6 1.91413 -0.00001 -0.00004 -0.00004 -0.00008 1.91405 A7 1.88179 0.00001 0.00004 0.00011 0.00015 1.88195 A8 1.90996 0.00000 0.00006 0.00000 0.00006 1.91002 A9 1.98062 0.00000 -0.00004 0.00000 -0.00004 1.98058 A10 1.86618 0.00000 0.00004 -0.00002 0.00002 1.86620 A11 1.90283 -0.00001 -0.00009 -0.00007 -0.00016 1.90267 A12 1.91864 0.00000 -0.00001 -0.00002 -0.00002 1.91862 A13 2.19000 0.00000 -0.00005 0.00004 -0.00001 2.18999 A14 2.01745 -0.00001 -0.00003 -0.00006 -0.00009 2.01736 A15 2.07572 0.00001 0.00008 0.00002 0.00010 2.07582 A16 2.12684 0.00001 -0.00002 0.00007 0.00005 2.12689 A17 2.12242 -0.00001 0.00005 -0.00007 -0.00002 2.12240 A18 2.03391 0.00000 -0.00003 0.00000 -0.00003 2.03388 A19 2.18047 0.00000 0.00003 0.00000 0.00002 2.18050 A20 2.02198 -0.00001 -0.00008 -0.00003 -0.00011 2.02186 A21 2.08066 0.00001 0.00006 0.00003 0.00009 2.08075 A22 2.12655 0.00000 -0.00004 0.00005 0.00001 2.12656 A23 2.12462 0.00000 0.00007 -0.00004 0.00002 2.12464 A24 2.03202 0.00000 -0.00003 -0.00001 -0.00003 2.03199 D1 1.14057 0.00000 0.00056 -0.00001 0.00055 1.14112 D2 -3.11884 0.00000 0.00065 0.00003 0.00068 -3.11816 D3 -0.96883 0.00001 0.00066 0.00001 0.00067 -0.96817 D4 -0.87687 -0.00001 0.00045 -0.00003 0.00042 -0.87645 D5 1.14690 0.00000 0.00055 0.00001 0.00056 1.14746 D6 -2.98627 0.00000 0.00056 -0.00001 0.00054 -2.98573 D7 -3.01697 0.00000 0.00052 -0.00002 0.00050 -3.01647 D8 -0.99320 0.00001 0.00061 0.00002 0.00063 -0.99256 D9 1.15681 0.00001 0.00062 -0.00001 0.00062 1.15743 D10 2.12997 0.00000 0.00115 0.00036 0.00151 2.13148 D11 -0.99806 0.00001 0.00101 0.00052 0.00154 -0.99652 D12 -2.03940 0.00000 0.00116 0.00034 0.00151 -2.03790 D13 1.11575 0.00001 0.00102 0.00051 0.00153 1.11728 D14 -0.00490 0.00000 0.00118 0.00029 0.00147 -0.00343 D15 -3.13293 0.00000 0.00104 0.00046 0.00150 -3.13144 D16 -2.08335 0.00000 -0.00122 0.00004 -0.00118 -2.08453 D17 1.05287 0.00000 -0.00106 -0.00009 -0.00115 1.05172 D18 2.10232 -0.00001 -0.00118 -0.00005 -0.00124 2.10108 D19 -1.04465 -0.00001 -0.00102 -0.00018 -0.00120 -1.04585 D20 0.06189 0.00000 -0.00118 0.00002 -0.00116 0.06073 D21 -3.08508 0.00000 -0.00102 -0.00011 -0.00112 -3.08620 D22 -3.13883 0.00000 0.00018 -0.00013 0.00004 -3.13878 D23 -0.00294 0.00000 0.00023 -0.00005 0.00017 -0.00276 D24 0.00831 0.00000 0.00001 0.00000 0.00001 0.00832 D25 -3.13899 0.00000 0.00006 0.00007 0.00014 -3.13885 D26 -3.13827 0.00000 -0.00016 0.00020 0.00004 -3.13823 D27 0.00725 0.00000 -0.00019 0.00008 -0.00011 0.00714 D28 -0.01066 0.00000 -0.00002 0.00003 0.00001 -0.01065 D29 3.13486 0.00000 -0.00005 -0.00009 -0.00014 3.13473 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003838 0.001800 NO RMS Displacement 0.001151 0.001200 YES Predicted change in Energy=-4.489599D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709543 0.946329 -0.242800 2 6 0 0.667754 0.901046 0.467062 3 1 0 -0.562399 1.348303 -1.257500 4 1 0 -1.361716 1.655188 0.282378 5 1 0 1.015938 1.937014 0.593096 6 1 0 0.546364 0.480350 1.472826 7 6 0 1.708331 0.122984 -0.292246 8 6 0 2.340975 -0.963317 0.153616 9 1 0 1.942426 0.498304 -1.290965 10 1 0 3.086730 -1.479354 -0.445449 11 1 0 2.139631 -1.375853 1.140347 12 6 0 -1.384352 -0.395567 -0.327221 13 6 0 -2.590794 -0.676095 0.167050 14 1 0 -0.816653 -1.182663 -0.824375 15 1 0 -3.030052 -1.666530 0.080049 16 1 0 -3.190012 0.076594 0.676600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550129 0.000000 3 H 1.101295 2.165048 0.000000 4 H 1.097098 2.172921 1.761905 0.000000 5 H 2.158116 1.100157 2.502486 2.414376 0.000000 6 H 2.176652 1.096942 3.072032 2.537357 1.765303 7 C 2.554693 1.504902 2.754875 3.478941 2.133997 8 C 3.620711 2.524632 3.970443 4.536856 3.218817 9 H 2.886575 2.208540 2.645329 3.838117 2.545182 10 H 4.509622 3.514317 4.687346 5.490333 4.127750 11 H 3.927266 2.793564 4.524562 4.709857 3.540798 12 C 1.504387 2.554061 2.140586 2.139561 3.471212 13 C 2.517805 3.632563 3.200299 2.637956 4.474189 14 H 2.209594 2.865853 2.580316 3.094414 3.885871 15 H 3.509419 4.518406 4.119170 3.722646 5.442314 16 H 2.784683 3.950440 3.501761 2.447455 4.599799 6 7 8 9 10 6 H 0.000000 7 C 2.143212 0.000000 8 C 2.654265 1.333822 0.000000 9 H 3.096426 1.092293 2.093321 0.000000 10 H 3.738139 2.119184 1.086887 2.436280 0.000000 11 H 2.468711 2.117747 1.088285 3.076139 1.849989 12 C 2.781199 3.136050 3.798895 3.577046 4.602081 13 C 3.589453 4.396812 4.940144 4.904600 5.766686 14 H 3.146515 2.891957 3.312882 3.264333 3.932938 15 H 4.397689 5.078704 5.417365 5.593900 6.142166 16 H 3.841548 4.993453 5.652144 5.512809 6.563342 11 12 13 14 15 11 H 0.000000 12 C 3.941215 0.000000 13 C 4.879948 1.333605 0.000000 14 H 3.554865 1.090396 2.094544 0.000000 15 H 5.285295 2.118854 1.086959 2.439517 0.000000 16 H 5.543443 2.119198 1.088689 3.077578 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 -0.713824 0.944523 -0.242761 2 6 0 0.667475 0.907868 0.459785 3 1 0 -0.573785 1.342481 -1.260046 4 1 0 -1.365936 1.653179 0.282767 5 1 0 1.012236 1.945757 0.579257 6 1 0 0.553213 0.491250 1.468078 7 6 0 1.706985 0.130480 -0.301672 8 6 0 2.346335 -0.951298 0.145620 9 1 0 1.934166 0.502198 -1.303330 10 1 0 3.090863 -1.467100 -0.455170 11 1 0 2.151986 -1.360156 1.135280 12 6 0 -1.383766 -0.400385 -0.317466 13 6 0 -2.586387 -0.683418 0.184628 14 1 0 -0.815663 -1.187481 -0.814158 15 1 0 -3.022186 -1.675957 0.104478 16 1 0 -3.185803 0.069205 0.694042 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1057550 1.8562674 1.6103323 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 215.6793051652 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:\Comp lab - physical\Part 1\SB_GAUCHE3_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000111 -0.000018 -0.000031 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.611329339 A.U. after 7 cycles NFock= 7 Conv=0.47D-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 0.000000752 -0.000005982 -0.000001632 2 6 -0.000000049 -0.000005326 -0.000006210 3 1 -0.000000199 0.000003763 -0.000002106 4 1 0.000001522 0.000002425 0.000001322 5 1 0.000000434 0.000002852 -0.000001900 6 1 0.000000495 0.000002088 0.000001937 7 6 -0.000003003 -0.000007560 0.000006242 8 6 -0.000001401 0.000003232 -0.000012809 9 1 -0.000000201 0.000002472 -0.000004716 10 1 -0.000000415 -0.000001341 -0.000000347 11 1 0.000000483 0.000000664 0.000001072 12 6 -0.000002988 0.000000198 0.000010548 13 6 0.000007564 -0.000001388 -0.000000117 14 1 0.000000237 -0.000000482 0.000000906 15 1 -0.000002961 0.000001841 0.000003860 16 1 -0.000000270 0.000002545 0.000003951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012809 RMS 0.000003815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005710 RMS 0.000002104 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= -5.63D-08 DEPred=-4.49D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 5.02D-03 DXMaxT set to 3.36D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00256 0.00326 0.00644 0.01701 0.01720 Eigenvalues --- 0.03128 0.03195 0.03202 0.03238 0.03977 Eigenvalues --- 0.04291 0.05053 0.05396 0.09449 0.09539 Eigenvalues --- 0.12602 0.13024 0.14653 0.15996 0.16000 Eigenvalues --- 0.16005 0.16011 0.16096 0.21345 0.21970 Eigenvalues --- 0.21978 0.22212 0.28127 0.31060 0.31475 Eigenvalues --- 0.35064 0.35216 0.35509 0.35603 0.36389 Eigenvalues --- 0.36640 0.36664 0.36759 0.36796 0.37838 Eigenvalues --- 0.62866 0.68712 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.97547 0.06141 -0.06021 0.02157 0.00176 Iteration 1 RMS(Cart)= 0.00013285 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 2.92932 -0.00001 0.00000 -0.00001 -0.00002 2.92930 R2 2.08115 0.00000 0.00000 0.00001 0.00001 2.08115 R3 2.07321 0.00000 0.00000 0.00000 0.00000 2.07322 R4 2.84288 0.00000 0.00001 -0.00001 0.00000 2.84288 R5 2.07900 0.00000 0.00000 0.00001 0.00001 2.07900 R6 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 R7 2.84385 0.00000 0.00001 -0.00001 0.00000 2.84385 R8 2.52056 -0.00001 0.00000 -0.00001 -0.00001 2.52055 R9 2.06414 0.00000 0.00000 0.00001 0.00001 2.06414 R10 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R11 2.05656 0.00000 0.00000 0.00000 0.00001 2.05657 R12 2.52015 0.00000 0.00000 -0.00001 -0.00001 2.52014 R13 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R14 2.05405 0.00000 0.00000 0.00000 0.00000 2.05406 R15 2.05732 0.00000 0.00000 0.00000 0.00000 2.05733 A1 1.89007 0.00000 0.00001 -0.00001 0.00000 1.89007 A2 1.90481 0.00000 -0.00001 0.00000 0.00000 1.90480 A3 1.98034 0.00000 -0.00001 -0.00001 -0.00002 1.98032 A4 1.85943 0.00000 0.00001 -0.00002 -0.00001 1.85942 A5 1.91113 0.00000 0.00000 0.00003 0.00003 1.91117 A6 1.91405 0.00000 0.00000 0.00000 0.00000 1.91405 A7 1.88195 0.00000 0.00000 0.00000 -0.00001 1.88194 A8 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A9 1.98058 0.00000 -0.00001 -0.00001 -0.00002 1.98057 A10 1.86620 0.00000 0.00001 -0.00002 -0.00001 1.86619 A11 1.90267 0.00000 -0.00001 0.00001 0.00000 1.90267 A12 1.91862 0.00000 0.00001 0.00002 0.00003 1.91865 A13 2.18999 0.00000 -0.00001 0.00002 0.00002 2.19001 A14 2.01736 0.00000 0.00000 -0.00002 -0.00002 2.01734 A15 2.07582 0.00000 0.00001 0.00000 0.00001 2.07583 A16 2.12689 0.00000 0.00000 0.00002 0.00002 2.12692 A17 2.12240 0.00000 0.00000 -0.00002 -0.00002 2.12238 A18 2.03388 0.00000 0.00000 0.00000 -0.00001 2.03387 A19 2.18050 0.00000 0.00000 0.00000 0.00000 2.18050 A20 2.02186 0.00000 0.00000 -0.00001 -0.00001 2.02185 A21 2.08075 0.00000 0.00001 0.00001 0.00001 2.08076 A22 2.12656 0.00000 0.00000 0.00002 0.00002 2.12658 A23 2.12464 0.00000 0.00000 -0.00001 -0.00001 2.12463 A24 2.03199 0.00000 0.00000 -0.00001 -0.00001 2.03197 D1 1.14112 0.00000 0.00010 0.00000 0.00010 1.14122 D2 -3.11816 0.00000 0.00012 -0.00003 0.00009 -3.11807 D3 -0.96817 0.00000 0.00013 -0.00001 0.00011 -0.96805 D4 -0.87645 0.00000 0.00009 0.00002 0.00012 -0.87633 D5 1.14746 0.00000 0.00011 0.00000 0.00010 1.14757 D6 -2.98573 0.00000 0.00012 0.00001 0.00013 -2.98560 D7 -3.01647 0.00000 0.00011 0.00002 0.00013 -3.01635 D8 -0.99256 0.00000 0.00012 0.00000 0.00012 -0.99245 D9 1.15743 0.00000 0.00013 0.00001 0.00014 1.15757 D10 2.13148 0.00000 0.00000 0.00016 0.00016 2.13164 D11 -0.99652 0.00000 0.00000 0.00010 0.00010 -0.99643 D12 -2.03790 0.00000 0.00000 0.00016 0.00016 -2.03773 D13 1.11728 0.00000 0.00000 0.00010 0.00010 1.11739 D14 -0.00343 0.00000 0.00002 0.00016 0.00017 -0.00326 D15 -3.13144 0.00000 0.00001 0.00010 0.00011 -3.13132 D16 -2.08453 0.00000 -0.00002 0.00005 0.00003 -2.08450 D17 1.05172 0.00000 -0.00001 0.00009 0.00008 1.05180 D18 2.10108 0.00000 0.00000 0.00005 0.00005 2.10113 D19 -1.04585 0.00000 0.00001 0.00008 0.00009 -1.04576 D20 0.06073 0.00000 -0.00001 0.00005 0.00004 0.06077 D21 -3.08620 0.00000 0.00000 0.00009 0.00009 -3.08612 D22 -3.13878 0.00000 0.00000 0.00005 0.00005 -3.13873 D23 -0.00276 0.00000 0.00000 -0.00001 0.00000 -0.00277 D24 0.00832 0.00000 0.00000 0.00001 0.00001 0.00832 D25 -3.13885 0.00000 0.00000 -0.00004 -0.00005 -3.13890 D26 -3.13823 0.00000 -0.00001 -0.00007 -0.00007 -3.13831 D27 0.00714 0.00000 0.00000 -0.00002 -0.00002 0.00712 D28 -0.01065 0.00000 0.00000 -0.00001 -0.00001 -0.01066 D29 3.13473 0.00000 0.00000 0.00004 0.00004 3.13477 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000534 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-1.477915D-09 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) 1.1013 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0971 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5044 -DE/DX = 0.0 ! ! R5 R(2,5) 1.1002 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0969 -DE/DX = 0.0 ! ! R7 R(2,7) 1.5049 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3338 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0923 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0869 -DE/DX = 0.0 ! ! R11 R(8,11) 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) 1.087 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0887 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.2932 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.1374 -DE/DX = 0.0 ! ! A3 A(2,1,12) 113.465 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.5377 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.4999 -DE/DX = 0.0 ! ! A6 A(4,1,12) 109.6667 -DE/DX = 0.0 ! ! A7 A(1,2,5) 107.8275 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.436 -DE/DX = 0.0 ! ! A9 A(1,2,7) 113.4789 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.9254 -DE/DX = 0.0 ! ! A11 A(5,2,7) 109.0151 -DE/DX = 0.0 ! ! A12 A(6,2,7) 109.9287 -DE/DX = 0.0 ! ! A13 A(2,7,8) 125.4772 -DE/DX = 0.0 ! ! A14 A(2,7,9) 115.5864 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.9358 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.862 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.6046 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.5327 -DE/DX = 0.0 ! ! A19 A(1,12,13) 124.9334 -DE/DX = 0.0 ! ! A20 A(1,12,14) 115.8442 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.218 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8428 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.7327 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4242 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 65.3812 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -178.6572 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) -55.4718 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -50.2167 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 65.7449 -DE/DX = 0.0 ! ! D6 D(4,1,2,7) -171.0697 -DE/DX = 0.0 ! ! D7 D(12,1,2,5) -172.8313 -DE/DX = 0.0 ! ! D8 D(12,1,2,6) -56.8697 -DE/DX = 0.0 ! ! D9 D(12,1,2,7) 66.3157 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) 122.125 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) -57.0966 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) -116.7629 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) 64.0156 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) -0.1966 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) -179.4181 -DE/DX = 0.0 ! ! D16 D(1,2,7,8) -119.4349 -DE/DX = 0.0 ! ! D17 D(1,2,7,9) 60.259 -DE/DX = 0.0 ! ! D18 D(5,2,7,8) 120.3832 -DE/DX = 0.0 ! ! D19 D(5,2,7,9) -59.9229 -DE/DX = 0.0 ! ! D20 D(6,2,7,8) 3.4796 -DE/DX = 0.0 ! ! D21 D(6,2,7,9) -176.8265 -DE/DX = 0.0 ! ! D22 D(2,7,8,10) -179.8391 -DE/DX = 0.0 ! ! D23 D(2,7,8,11) -0.1583 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.4764 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -179.8429 -DE/DX = 0.0 ! ! D26 D(1,12,13,15) -179.8076 -DE/DX = 0.0 ! ! D27 D(1,12,13,16) 0.4093 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.6104 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.6065 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709543 0.946329 -0.242800 2 6 0 0.667754 0.901046 0.467062 3 1 0 -0.562399 1.348303 -1.257500 4 1 0 -1.361716 1.655188 0.282378 5 1 0 1.015938 1.937014 0.593096 6 1 0 0.546364 0.480350 1.472826 7 6 0 1.708331 0.122984 -0.292246 8 6 0 2.340975 -0.963317 0.153616 9 1 0 1.942426 0.498304 -1.290965 10 1 0 3.086730 -1.479354 -0.445449 11 1 0 2.139631 -1.375853 1.140347 12 6 0 -1.384352 -0.395567 -0.327221 13 6 0 -2.590794 -0.676095 0.167050 14 1 0 -0.816653 -1.182663 -0.824375 15 1 0 -3.030052 -1.666530 0.080049 16 1 0 -3.190012 0.076594 0.676600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550129 0.000000 3 H 1.101295 2.165048 0.000000 4 H 1.097098 2.172921 1.761905 0.000000 5 H 2.158116 1.100157 2.502486 2.414376 0.000000 6 H 2.176652 1.096942 3.072032 2.537357 1.765303 7 C 2.554693 1.504902 2.754875 3.478941 2.133997 8 C 3.620711 2.524632 3.970443 4.536856 3.218817 9 H 2.886575 2.208540 2.645329 3.838117 2.545182 10 H 4.509622 3.514317 4.687346 5.490333 4.127750 11 H 3.927266 2.793564 4.524562 4.709857 3.540798 12 C 1.504387 2.554061 2.140586 2.139561 3.471212 13 C 2.517805 3.632563 3.200299 2.637956 4.474189 14 H 2.209594 2.865853 2.580316 3.094414 3.885871 15 H 3.509419 4.518406 4.119170 3.722646 5.442314 16 H 2.784683 3.950440 3.501761 2.447455 4.599799 6 7 8 9 10 6 H 0.000000 7 C 2.143212 0.000000 8 C 2.654265 1.333822 0.000000 9 H 3.096426 1.092293 2.093321 0.000000 10 H 3.738139 2.119184 1.086887 2.436280 0.000000 11 H 2.468711 2.117747 1.088285 3.076139 1.849989 12 C 2.781199 3.136050 3.798895 3.577046 4.602081 13 C 3.589453 4.396812 4.940144 4.904600 5.766686 14 H 3.146515 2.891957 3.312882 3.264333 3.932938 15 H 4.397689 5.078704 5.417365 5.593900 6.142166 16 H 3.841548 4.993453 5.652144 5.512809 6.563342 11 12 13 14 15 11 H 0.000000 12 C 3.941215 0.000000 13 C 4.879948 1.333605 0.000000 14 H 3.554865 1.090396 2.094544 0.000000 15 H 5.285295 2.118854 1.086959 2.439517 0.000000 16 H 5.543443 2.119198 1.088689 3.077578 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 -0.713824 0.944523 -0.242761 2 6 0 0.667475 0.907868 0.459785 3 1 0 -0.573785 1.342481 -1.260046 4 1 0 -1.365936 1.653179 0.282767 5 1 0 1.012236 1.945757 0.579257 6 1 0 0.553213 0.491250 1.468078 7 6 0 1.706985 0.130480 -0.301672 8 6 0 2.346335 -0.951298 0.145620 9 1 0 1.934166 0.502198 -1.303330 10 1 0 3.090863 -1.467100 -0.455170 11 1 0 2.151986 -1.360156 1.135280 12 6 0 -1.383766 -0.400385 -0.317466 13 6 0 -2.586387 -0.683418 0.184628 14 1 0 -0.815663 -1.187481 -0.814158 15 1 0 -3.022186 -1.675957 0.104478 16 1 0 -3.185803 0.069205 0.694042 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1057550 1.8562674 1.6103323 ********************************************************************** 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 0.13009 Alpha virt. eigenvalues -- 0.13418 0.15068 0.17380 0.18028 0.18907 Alpha virt. eigenvalues -- 0.19362 0.20125 0.23669 0.29428 0.31094 Alpha virt. eigenvalues -- 0.37093 0.37666 0.49247 0.49560 0.52631 Alpha virt. eigenvalues -- 0.53910 0.55685 0.57958 0.61595 0.62900 Alpha virt. eigenvalues -- 0.63980 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 -- 0.93610 0.96695 0.97784 1.00044 1.07854 Alpha virt. eigenvalues -- 1.14002 1.15091 1.23569 1.27753 1.38527 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 2.05190 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 2.77960 2.79474 2.87493 Alpha virt. eigenvalues -- 2.89327 4.10884 4.13186 4.18459 4.33352 Alpha virt. eigenvalues -- 4.42184 4.50172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.066794 0.344350 0.365010 0.363186 -0.037634 -0.036372 2 C 0.344350 5.052026 -0.045820 -0.029086 0.359605 0.365763 3 H 0.365010 -0.045820 0.606817 -0.034637 -0.002237 0.005776 4 H 0.363186 -0.029086 -0.034637 0.596557 -0.003733 -0.002256 5 H -0.037634 0.359605 -0.002237 -0.003733 0.604318 -0.033752 6 H -0.036372 0.365763 0.005776 -0.002256 -0.033752 0.589717 7 C -0.046794 0.402617 -0.005498 0.004308 -0.034318 -0.039244 8 C -0.001487 -0.035080 0.000216 -0.000091 0.000964 -0.006400 9 H -0.001344 -0.058211 0.004442 -0.000071 -0.002071 0.005396 10 H -0.000124 0.005031 0.000004 0.000003 -0.000211 0.000060 11 H 0.000224 -0.012320 0.000022 -0.000008 0.000149 0.006851 12 C 0.395991 -0.046181 -0.036259 -0.039719 0.005399 -0.002275 13 C -0.034875 -0.000981 0.000224 -0.006152 -0.000035 0.001506 14 H -0.058080 -0.003506 -0.001114 0.005396 0.000061 0.000036 15 H 0.005046 -0.000119 -0.000217 0.000048 0.000003 -0.000046 16 H -0.012368 0.000134 0.000193 0.007215 -0.000015 0.000049 7 8 9 10 11 12 1 C -0.046794 -0.001487 -0.001344 -0.000124 0.000224 0.395991 2 C 0.402617 -0.035080 -0.058211 0.005031 -0.012320 -0.046181 3 H -0.005498 0.000216 0.004442 0.000004 0.000022 -0.036259 4 H 0.004308 -0.000091 -0.000071 0.000003 -0.000008 -0.039719 5 H -0.034318 0.000964 -0.002071 -0.000211 0.000149 0.005399 6 H -0.039244 -0.006400 0.005396 0.000060 0.006851 -0.002275 7 C 4.767296 0.684269 0.366366 -0.024837 -0.034785 -0.003544 8 C 0.684269 5.007558 -0.047392 0.364646 0.369255 0.000576 9 H 0.366366 -0.047392 0.612346 -0.008274 0.006123 -0.000439 10 H -0.024837 0.364646 -0.008274 0.568992 -0.043572 -0.000029 11 H -0.034785 0.369255 0.006123 -0.043572 0.570651 0.000022 12 C -0.003544 0.000576 -0.000439 -0.000029 0.000022 4.771146 13 C 0.000197 0.000122 -0.000007 0.000001 -0.000009 0.685401 14 H 0.008092 0.002269 0.000132 0.000036 0.000054 0.366789 15 H 0.000002 0.000002 0.000000 0.000000 0.000000 -0.026045 16 H 0.000009 -0.000001 0.000000 0.000000 0.000000 -0.034917 13 14 15 16 1 C -0.034875 -0.058080 0.005046 -0.012368 2 C -0.000981 -0.003506 -0.000119 0.000134 3 H 0.000224 -0.001114 -0.000217 0.000193 4 H -0.006152 0.005396 0.000048 0.007215 5 H -0.000035 0.000061 0.000003 -0.000015 6 H 0.001506 0.000036 -0.000046 0.000049 7 C 0.000197 0.008092 0.000002 0.000009 8 C 0.000122 0.002269 0.000002 -0.000001 9 H -0.000007 0.000132 0.000000 0.000000 10 H 0.000001 0.000036 0.000000 0.000000 11 H -0.000009 0.000054 0.000000 0.000000 12 C 0.685401 0.366789 -0.026045 -0.034917 13 C 5.009171 -0.045464 0.366551 0.367732 14 H -0.045464 0.593643 -0.007781 0.005910 15 H 0.366551 -0.007781 0.569431 -0.044167 16 H 0.367732 0.005910 -0.044167 0.577877 Mulliken charges: 1 1 C -0.311522 2 C -0.298223 3 H 0.143079 4 H 0.139041 5 H 0.143505 6 H 0.145189 7 C -0.044135 8 C -0.339426 9 H 0.123005 10 H 0.138275 11 H 0.137343 12 C -0.035918 13 C -0.343382 14 H 0.133529 15 H 0.137291 16 H 0.132350 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029403 2 C -0.009529 7 C 0.078871 8 C -0.063808 12 C 0.097611 13 C -0.073742 Electronic spatial extent (au): = 790.1877 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1513 Y= 0.3577 Z= -0.0770 Tot= 0.3959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1585 YY= -36.8591 ZZ= -38.0933 XY= -0.6751 XZ= -1.6055 YZ= -0.0473 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1215 YY= 1.1779 ZZ= -0.0564 XY= -0.6751 XZ= -1.6055 YZ= -0.0473 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.9400 YYY= 0.1236 ZZZ= -0.1782 XYY= -0.4411 XXY= -4.3093 XXZ= 0.8177 XZZ= 3.4670 YZZ= 0.6888 YYZ= -0.0976 XYZ= -1.6188 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.0812 YYYY= -212.0993 ZZZZ= -92.1656 XXXY= -9.6279 XXXZ= -24.4501 YYYX= 3.9226 YYYZ= 1.4200 ZZZX= -1.1601 ZZZY= -2.1085 XXYY= -153.7125 XXZZ= -148.1176 YYZZ= -51.0896 XXYZ= 1.7947 YYXZ= 0.5420 ZZXY= -3.0970 N-N= 2.156793051652D+02 E-N=-9.733603505332D+02 KE= 2.322205841759D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP82|FOpt|RB3LYP|6-31G(d)|C6H10|SB4510|26- Nov-2013|0||# opt b3lyp/6-31g(d) geom=connectivity||Gauche conformer 3 optimization 2||0,1|C,-0.7095428623,0.9463286963,-0.2428003797|C,0.66 77537034,0.9010458167,0.4670623039|H,-0.5623994323,1.3483028535,-1.257 5001538|H,-1.3617156604,1.6551882736,0.2823779086|H,1.0159382849,1.937 0137428,0.5930959276|H,0.5463635694,0.4803502543,1.4728263683|C,1.7083 309776,0.1229840957,-0.2922459811|C,2.340974648,-0.9633173247,0.153615 6857|H,1.9424258174,0.498304067,-1.2909648689|H,3.0867298756,-1.479354 2051,-0.4454492471|H,2.1396311473,-1.3758526119,1.1403470534|C,-1.3843 520627,-0.3955672203,-0.3272213599|C,-2.5907942738,-0.6760945567,0.167 0501605|H,-0.8166525927,-1.1826629028,-0.824374955|H,-3.0300515515,-1. 6665302454,0.080048649|H,-3.1900115878,0.0765942668,0.6765998884||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-234.6113293|RMSD=4.710e-009|RMSF=3. 815e-006|Dipole=0.0602295,0.1406218,-0.0293531|Quadrupole=-0.8247051,0 .8799241,-0.0552191,-0.4896195,-1.2002596,-0.0289535|PG=C01 [X(C6H10)] ||@ ABALONE: AN EXPRESSION OF DISBELIEF. Job cpu time: 0 days 0 hours 5 minutes 13.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 13:26:48 2013.