Entering Link 1 = C:\G09W\l1.exe PID= 2884. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 08-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=H:\3rdyearlabsmod3\1_5_hexadiene_gauche\1_5_hexadiene_gauche_DFT_6_31G_opt_ freq_0K.chk ------------------------------------------- # opt freq b3lyp/6-31g(d) temperature=0.001 ------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,112=-1000/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------------------------- 1-5 hexadiene gauche DFT 6-31G optimisation frequency T=0K ---------------------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.6607 -0.99602 -0.57312 H 0.87933 -1.12536 -1.29548 H 2.47238 -1.69704 -0.62083 C 0.57417 1.02198 0.51255 C -0.57417 1.02199 -0.51255 H 0.16225 0.95793 1.5159 H 1.07595 1.98524 0.4549 H -1.07595 1.98524 -0.4549 H -0.16224 0.95792 -1.5159 C -1.63167 -0.04874 -0.33969 C -1.66071 -0.99602 0.57313 H -2.44038 0.01593 -1.04825 H -0.87933 -1.12537 1.29547 H -2.47238 -1.69705 0.62082 C 1.63167 -0.04875 0.33969 H 2.44038 0.01593 1.04825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0719 estimate D2E/DX2 ! ! R2 R(1,3) 1.0736 estimate D2E/DX2 ! ! R3 R(1,15) 1.3158 estimate D2E/DX2 ! ! R4 R(4,5) 1.5393 estimate D2E/DX2 ! ! R5 R(4,6) 1.0865 estimate D2E/DX2 ! ! R6 R(4,7) 1.0876 estimate D2E/DX2 ! ! R7 R(4,15) 1.5148 estimate D2E/DX2 ! ! R8 R(5,8) 1.0876 estimate D2E/DX2 ! ! R9 R(5,9) 1.0865 estimate D2E/DX2 ! ! R10 R(5,10) 1.5148 estimate D2E/DX2 ! ! R11 R(10,11) 1.3158 estimate D2E/DX2 ! ! R12 R(10,12) 1.0772 estimate D2E/DX2 ! ! R13 R(11,13) 1.0719 estimate D2E/DX2 ! ! R14 R(11,14) 1.0736 estimate D2E/DX2 ! ! R15 R(15,16) 1.0772 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.2563 estimate D2E/DX2 ! ! A2 A(2,1,15) 122.565 estimate D2E/DX2 ! ! A3 A(3,1,15) 121.1713 estimate D2E/DX2 ! ! A4 A(5,4,6) 109.399 estimate D2E/DX2 ! ! A5 A(5,4,7) 107.991 estimate D2E/DX2 ! ! A6 A(5,4,15) 116.4103 estimate D2E/DX2 ! ! A7 A(6,4,7) 106.0262 estimate D2E/DX2 ! ! A8 A(6,4,15) 109.1703 estimate D2E/DX2 ! ! A9 A(7,4,15) 107.3305 estimate D2E/DX2 ! ! A10 A(4,5,8) 107.991 estimate D2E/DX2 ! ! A11 A(4,5,9) 109.3989 estimate D2E/DX2 ! ! A12 A(4,5,10) 116.4103 estimate D2E/DX2 ! ! A13 A(8,5,9) 106.0262 estimate D2E/DX2 ! ! A14 A(8,5,10) 107.3307 estimate D2E/DX2 ! ! A15 A(9,5,10) 109.1702 estimate D2E/DX2 ! ! A16 A(5,10,11) 127.1158 estimate D2E/DX2 ! ! A17 A(5,10,12) 113.993 estimate D2E/DX2 ! ! A18 A(11,10,12) 118.881 estimate D2E/DX2 ! ! A19 A(10,11,13) 122.5649 estimate D2E/DX2 ! ! A20 A(10,11,14) 121.1712 estimate D2E/DX2 ! ! A21 A(13,11,14) 116.2564 estimate D2E/DX2 ! ! A22 A(1,15,4) 127.1158 estimate D2E/DX2 ! ! A23 A(1,15,16) 118.8811 estimate D2E/DX2 ! ! A24 A(4,15,16) 113.9929 estimate D2E/DX2 ! ! D1 D(2,1,15,4) -2.3463 estimate D2E/DX2 ! ! D2 D(2,1,15,16) 178.8897 estimate D2E/DX2 ! ! D3 D(3,1,15,4) 178.6838 estimate D2E/DX2 ! ! D4 D(3,1,15,16) -0.0801 estimate D2E/DX2 ! ! D5 D(6,4,5,8) 72.201 estimate D2E/DX2 ! ! D6 D(6,4,5,9) -172.8322 estimate D2E/DX2 ! ! D7 D(6,4,5,10) -48.5279 estimate D2E/DX2 ! ! D8 D(7,4,5,8) -42.7659 estimate D2E/DX2 ! ! D9 D(7,4,5,9) 72.2009 estimate D2E/DX2 ! ! D10 D(7,4,5,10) -163.4948 estimate D2E/DX2 ! ! D11 D(15,4,5,8) -163.4945 estimate D2E/DX2 ! ! D12 D(15,4,5,9) -48.5276 estimate D2E/DX2 ! ! D13 D(15,4,5,10) 75.7766 estimate D2E/DX2 ! ! D14 D(5,4,15,1) -1.5872 estimate D2E/DX2 ! ! D15 D(5,4,15,16) 177.2282 estimate D2E/DX2 ! ! D16 D(6,4,15,1) 122.8343 estimate D2E/DX2 ! ! D17 D(6,4,15,16) -58.3503 estimate D2E/DX2 ! ! D18 D(7,4,15,1) -122.667 estimate D2E/DX2 ! ! D19 D(7,4,15,16) 56.1483 estimate D2E/DX2 ! ! D20 D(4,5,10,11) -1.5873 estimate D2E/DX2 ! ! D21 D(4,5,10,12) 177.2283 estimate D2E/DX2 ! ! D22 D(8,5,10,11) -122.6674 estimate D2E/DX2 ! ! D23 D(8,5,10,12) 56.1482 estimate D2E/DX2 ! ! D24 D(9,5,10,11) 122.834 estimate D2E/DX2 ! ! D25 D(9,5,10,12) -58.3504 estimate D2E/DX2 ! ! D26 D(5,10,11,13) -2.3474 estimate D2E/DX2 ! ! D27 D(5,10,11,14) 178.685 estimate D2E/DX2 ! ! D28 D(12,10,11,13) 178.8883 estimate D2E/DX2 ! ! D29 D(12,10,11,14) -0.0793 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.660702 -0.996022 -0.573124 2 1 0 0.879333 -1.125356 -1.295479 3 1 0 2.472385 -1.697045 -0.620828 4 6 0 0.574171 1.021985 0.512550 5 6 0 -0.574169 1.021985 -0.512550 6 1 0 0.162245 0.957927 1.515903 7 1 0 1.075954 1.985238 0.454895 8 1 0 -1.075946 1.985242 -0.454903 9 1 0 -0.162241 0.957919 -1.515902 10 6 0 -1.631670 -0.048744 -0.339687 11 6 0 -1.660706 -0.996019 0.573126 12 1 0 -2.440383 0.015931 -1.048247 13 1 0 -0.879328 -1.125365 1.295469 14 1 0 -2.472382 -1.697050 0.620818 15 6 0 1.631669 -0.048747 0.339689 16 1 0 2.440383 0.015930 1.048247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071943 0.000000 3 H 1.073563 1.822031 0.000000 4 C 2.536058 2.823680 3.504409 0.000000 5 C 3.011755 2.708638 4.084891 1.539322 0.000000 6 H 3.229137 3.571856 4.117188 1.086510 2.158942 7 H 3.207283 3.574671 4.082451 1.087643 2.141661 8 H 4.048599 3.769019 5.116387 2.141662 1.087643 9 H 2.833697 2.339551 3.845939 2.158941 1.086510 10 C 3.433882 2.894438 4.431614 2.595862 1.514811 11 C 3.513636 3.155980 4.358830 3.011757 2.536059 12 H 4.250728 3.519116 5.220370 3.540588 2.186749 13 H 3.155966 3.131438 3.902946 2.708640 2.823680 14 H 4.358821 3.902950 5.098274 4.084893 3.504410 15 C 1.315827 2.097348 2.084774 1.514810 2.595861 16 H 2.064169 3.038497 2.391886 2.186748 3.540587 6 7 8 9 10 6 H 0.000000 7 H 1.736655 0.000000 8 H 2.544125 2.336324 0.000000 9 H 3.049121 2.544122 1.736655 0.000000 10 C 2.770331 3.478459 2.111682 2.134496 0.000000 11 C 2.833704 4.048602 3.207289 3.229134 1.315827 12 H 3.773049 4.301423 2.468184 2.509178 1.077152 13 H 2.339566 3.769025 3.574680 3.571848 2.097348 14 H 3.845951 5.116392 4.082460 4.117181 2.084773 15 C 2.134497 2.111679 3.478457 2.770326 3.333306 16 H 2.509178 2.468179 4.301421 3.773044 4.302576 11 12 13 14 15 11 C 0.000000 12 H 2.064169 0.000000 13 H 1.071942 3.038496 0.000000 14 H 1.073563 2.391883 1.822032 0.000000 15 C 3.433882 4.302575 2.894430 4.431610 0.000000 16 H 4.250731 5.311984 3.519113 5.220370 1.077153 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.660702 -0.996022 0.573124 2 1 0 -0.879333 -1.125356 1.295479 3 1 0 -2.472385 -1.697045 0.620828 4 6 0 -0.574171 1.021985 -0.512550 5 6 0 0.574169 1.021985 0.512550 6 1 0 -0.162245 0.957927 -1.515903 7 1 0 -1.075954 1.985238 -0.454895 8 1 0 1.075946 1.985242 0.454903 9 1 0 0.162241 0.957919 1.515902 10 6 0 1.631670 -0.048744 0.339687 11 6 0 1.660706 -0.996019 -0.573126 12 1 0 2.440383 0.015931 1.048247 13 1 0 0.879328 -1.125365 -1.295469 14 1 0 2.472382 -1.697050 -0.620818 15 6 0 -1.631669 -0.048747 -0.339689 16 1 0 -2.440383 0.015930 -1.048247 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944566 2.5963447 2.1656229 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7653898654 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758297. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.605783030 A.U. after 14 cycles Convg = 0.3495D-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 -- -10.18396 -10.18375 -10.18036 -10.18036 -10.16544 Alpha occ. eigenvalues -- -10.16544 -0.81027 -0.76257 -0.71031 -0.64709 Alpha occ. eigenvalues -- -0.55801 -0.52244 -0.47807 -0.47095 -0.42640 Alpha occ. eigenvalues -- -0.42116 -0.39084 -0.38130 -0.35286 -0.33447 Alpha occ. eigenvalues -- -0.32264 -0.26048 -0.24207 Alpha virt. eigenvalues -- 0.03191 0.03649 0.10062 0.12416 0.14023 Alpha virt. eigenvalues -- 0.14806 0.16271 0.18197 0.18831 0.20285 Alpha virt. eigenvalues -- 0.20419 0.20927 0.21956 0.29531 0.31245 Alpha virt. eigenvalues -- 0.36590 0.40441 0.48204 0.51920 0.53441 Alpha virt. eigenvalues -- 0.55464 0.56443 0.61204 0.61472 0.64638 Alpha virt. eigenvalues -- 0.64856 0.66173 0.68384 0.69129 0.71940 Alpha virt. eigenvalues -- 0.73315 0.78902 0.85944 0.86497 0.87418 Alpha virt. eigenvalues -- 0.88203 0.89186 0.91693 0.92681 0.94602 Alpha virt. eigenvalues -- 0.97262 0.97652 0.98718 1.02855 1.02975 Alpha virt. eigenvalues -- 1.13261 1.14499 1.22661 1.23674 1.37765 Alpha virt. eigenvalues -- 1.43670 1.47572 1.52980 1.54549 1.70156 Alpha virt. eigenvalues -- 1.70945 1.75302 1.78173 1.81621 1.90784 Alpha virt. eigenvalues -- 1.95825 1.97049 1.98151 2.01238 2.12561 Alpha virt. eigenvalues -- 2.13744 2.14927 2.19266 2.27786 2.32698 Alpha virt. eigenvalues -- 2.37335 2.39866 2.43607 2.47749 2.48608 Alpha virt. eigenvalues -- 2.52674 2.59045 2.78480 2.85504 2.90176 Alpha virt. eigenvalues -- 2.95424 4.12853 4.14255 4.21035 4.26410 Alpha virt. eigenvalues -- 4.40139 4.56580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.985762 0.367741 0.366154 -0.046107 -0.007208 0.000520 2 H 0.367741 0.564542 -0.045874 -0.016002 0.005450 0.000125 3 H 0.366154 -0.045874 0.575467 0.006199 -0.000089 -0.000175 4 C -0.046107 -0.016002 0.006199 5.034983 0.369572 0.363566 5 C -0.007208 0.005450 -0.000089 0.369572 5.034983 -0.037789 6 H 0.000520 0.000125 -0.000175 0.363566 -0.037789 0.596888 7 H 0.000646 0.000147 -0.000180 0.365717 -0.032583 -0.038632 8 H 0.000251 0.000017 -0.000002 -0.032583 0.365717 -0.002164 9 H 0.004764 0.000663 -0.000106 -0.037789 0.363565 0.006319 10 C -0.002465 0.002819 0.000066 -0.038222 0.390678 -0.006609 11 C -0.002542 0.002333 0.000047 -0.007208 -0.046106 0.004764 12 H -0.000056 0.000044 0.000000 0.004563 -0.055280 0.000095 13 H 0.002333 -0.000162 0.000039 0.005450 -0.016002 0.000663 14 H 0.000047 0.000039 -0.000001 -0.000089 0.006199 -0.000106 15 C 0.709193 -0.030903 -0.025375 0.390678 -0.038222 -0.038218 16 H -0.050069 0.006678 -0.010228 -0.055280 0.004563 -0.000707 7 8 9 10 11 12 1 C 0.000646 0.000251 0.004764 -0.002465 -0.002542 -0.000056 2 H 0.000147 0.000017 0.000663 0.002819 0.002333 0.000044 3 H -0.000180 -0.000002 -0.000106 0.000066 0.000047 0.000000 4 C 0.365717 -0.032583 -0.037789 -0.038222 -0.007208 0.004563 5 C -0.032583 0.365717 0.363565 0.390678 -0.046106 -0.055280 6 H -0.038632 -0.002164 0.006319 -0.006609 0.004764 0.000095 7 H 0.598346 -0.005503 -0.002164 0.004514 0.000251 -0.000154 8 H -0.005503 0.598345 -0.038632 -0.035413 0.000646 -0.001478 9 H -0.002164 -0.038632 0.596889 -0.038218 0.000520 -0.000707 10 C 0.004514 -0.035413 -0.038218 4.762562 0.709193 0.368416 11 C 0.000251 0.000646 0.000520 0.709193 4.985762 -0.050069 12 H -0.000154 -0.001478 -0.000707 0.368416 -0.050069 0.616881 13 H 0.000017 0.000147 0.000125 -0.030904 0.367741 0.006678 14 H -0.000002 -0.000180 -0.000175 -0.025375 0.366154 -0.010228 15 C -0.035413 0.004514 -0.006609 -0.001762 -0.002465 -0.000036 16 H -0.001478 -0.000154 0.000095 -0.000036 -0.000056 0.000003 13 14 15 16 1 C 0.002333 0.000047 0.709193 -0.050069 2 H -0.000162 0.000039 -0.030903 0.006678 3 H 0.000039 -0.000001 -0.025375 -0.010228 4 C 0.005450 -0.000089 0.390678 -0.055280 5 C -0.016002 0.006199 -0.038222 0.004563 6 H 0.000663 -0.000106 -0.038218 -0.000707 7 H 0.000017 -0.000002 -0.035413 -0.001478 8 H 0.000147 -0.000180 0.004514 -0.000154 9 H 0.000125 -0.000175 -0.006609 0.000095 10 C -0.030904 -0.025375 -0.001762 -0.000036 11 C 0.367741 0.366154 -0.002465 -0.000056 12 H 0.006678 -0.010228 -0.000036 0.000003 13 H 0.564542 -0.045874 0.002819 0.000044 14 H -0.045874 0.575467 0.000066 0.000000 15 C 0.002819 0.000066 4.762562 0.368416 16 H 0.000044 0.000000 0.368416 0.616881 Mulliken atomic charges: 1 1 C -0.328965 2 H 0.142343 3 H 0.134058 4 C -0.307448 5 C -0.307448 6 H 0.151458 7 H 0.146471 8 H 0.146471 9 H 0.151458 10 C -0.059243 11 C -0.328965 12 H 0.121327 13 H 0.142343 14 H 0.134058 15 C -0.059243 16 H 0.121327 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.052565 4 C -0.009519 5 C -0.009519 10 C 0.062084 11 C -0.052565 15 C 0.062084 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 652.8489 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.5204 Z= 0.0000 Tot= 0.5204 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.7746 YY= -37.4520 ZZ= -37.5286 XY= 0.0000 XZ= 1.7902 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1895 YY= 0.1330 ZZ= 0.0565 XY= 0.0000 XZ= 1.7902 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 2.3998 ZZZ= 0.0001 XYY= 0.0000 XXY= -3.7664 XXZ= 0.0001 XZZ= -0.0001 YZZ= -0.2393 YYZ= 0.0000 XYZ= 2.4794 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -507.6273 YYYY= -242.4420 ZZZZ= -131.7806 XXXY= 0.0000 XXXZ= 15.1665 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 3.9530 ZZZY= -0.0001 XXYY= -117.3500 XXZZ= -109.9617 YYZZ= -63.4148 XXYZ= -0.0001 YYXZ= -3.3263 ZZXY= 0.0001 N-N= 2.237653898654D+02 E-N=-9.898034557967D+02 KE= 2.324894944753D+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 0.001617743 -0.008621811 -0.007484281 2 1 -0.007514727 -0.001243251 -0.007001560 3 1 0.007366896 -0.006446550 -0.000620812 4 6 0.000306105 -0.008412496 -0.011663424 5 6 -0.000306316 -0.008412742 0.011663263 6 1 -0.002658265 0.000543546 0.008104084 7 1 0.003403717 0.007243848 0.000988445 8 1 -0.003403853 0.007243713 -0.000988348 9 1 0.002658214 0.000543597 -0.008104073 10 6 0.008917300 0.016521239 -0.009355798 11 6 -0.001616881 -0.008622224 0.007482259 12 1 -0.007736595 0.000415742 -0.006581988 13 1 0.007514524 -0.001242940 0.007002398 14 1 -0.007367187 -0.006446314 0.000621391 15 6 -0.008917029 0.016521294 0.009356485 16 1 0.007736352 0.000415349 0.006581960 ------------------------------------------------------------------- Cartesian Forces: Max 0.016521294 RMS 0.007142998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022241875 RMS 0.005300130 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 --- 0.00246 0.00570 0.00570 0.01678 0.01678 Eigenvalues --- 0.03202 0.03202 0.03203 0.03203 0.03622 Eigenvalues --- 0.03622 0.05281 0.05281 0.09944 0.09944 Eigenvalues --- 0.13229 0.13229 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22001 0.22001 0.28579 0.30872 0.30872 Eigenvalues --- 0.35086 0.35086 0.35219 0.35219 0.36341 Eigenvalues --- 0.36341 0.36783 0.36783 0.36986 0.36986 Eigenvalues --- 0.62983 0.62983 RFO step: Lambda=-4.26437399D-03 EMin= 2.45790989D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03688457 RMS(Int)= 0.00019614 Iteration 2 RMS(Cart)= 0.00038106 RMS(Int)= 0.00002120 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02568 0.01034 0.00000 0.02764 0.02764 2.05332 R2 2.02874 0.00981 0.00000 0.02636 0.02636 2.05510 R3 2.48655 0.02224 0.00000 0.03508 0.03508 2.52163 R4 2.90890 -0.00013 0.00000 -0.00046 -0.00046 2.90844 R5 2.05321 0.00846 0.00000 0.02374 0.02374 2.07695 R6 2.05535 0.00793 0.00000 0.02234 0.02234 2.07768 R7 2.86258 -0.00034 0.00000 -0.00107 -0.00107 2.86150 R8 2.05535 0.00793 0.00000 0.02234 0.02234 2.07768 R9 2.05321 0.00846 0.00000 0.02374 0.02374 2.07695 R10 2.86258 -0.00034 0.00000 -0.00107 -0.00107 2.86150 R11 2.48655 0.02224 0.00000 0.03508 0.03508 2.52163 R12 2.03552 0.01017 0.00000 0.02765 0.02765 2.06317 R13 2.02568 0.01034 0.00000 0.02764 0.02764 2.05332 R14 2.02874 0.00981 0.00000 0.02636 0.02636 2.05510 R15 2.03552 0.01017 0.00000 0.02765 0.02765 2.06317 A1 2.02905 -0.00013 0.00000 -0.00081 -0.00081 2.02825 A2 2.13916 -0.00009 0.00000 -0.00053 -0.00053 2.13863 A3 2.11484 0.00022 0.00000 0.00137 0.00137 2.11621 A4 1.90937 -0.00070 0.00000 -0.00156 -0.00160 1.90778 A5 1.88480 -0.00037 0.00000 0.00084 0.00080 1.88559 A6 2.03174 0.00308 0.00000 0.01735 0.01729 2.04903 A7 1.85051 -0.00044 0.00000 -0.01544 -0.01546 1.83505 A8 1.90538 -0.00090 0.00000 -0.00191 -0.00196 1.90342 A9 1.87327 -0.00096 0.00000 -0.00237 -0.00244 1.87084 A10 1.88480 -0.00037 0.00000 0.00084 0.00080 1.88559 A11 1.90937 -0.00070 0.00000 -0.00156 -0.00159 1.90778 A12 2.03174 0.00308 0.00000 0.01735 0.01728 2.04903 A13 1.85051 -0.00044 0.00000 -0.01544 -0.01546 1.83505 A14 1.87327 -0.00096 0.00000 -0.00237 -0.00244 1.87084 A15 1.90538 -0.00090 0.00000 -0.00191 -0.00196 1.90342 A16 2.21859 0.00142 0.00000 0.00632 0.00632 2.22491 A17 1.98955 -0.00047 0.00000 -0.00170 -0.00170 1.98785 A18 2.07486 -0.00095 0.00000 -0.00467 -0.00467 2.07019 A19 2.13916 -0.00009 0.00000 -0.00053 -0.00053 2.13863 A20 2.11484 0.00022 0.00000 0.00137 0.00137 2.11621 A21 2.02906 -0.00013 0.00000 -0.00081 -0.00081 2.02825 A22 2.21859 0.00142 0.00000 0.00633 0.00632 2.22491 A23 2.07487 -0.00095 0.00000 -0.00467 -0.00467 2.07019 A24 1.98955 -0.00047 0.00000 -0.00170 -0.00170 1.98785 D1 -0.04095 0.00000 0.00000 -0.00053 -0.00053 -0.04148 D2 3.12221 0.00006 0.00000 0.00222 0.00221 3.12443 D3 3.11862 -0.00008 0.00000 -0.00284 -0.00284 3.11578 D4 -0.00140 -0.00003 0.00000 -0.00009 -0.00009 -0.00149 D5 1.26015 0.00009 0.00000 0.01421 0.01422 1.27436 D6 -3.01649 -0.00100 0.00000 -0.00439 -0.00441 -3.02090 D7 -0.84697 -0.00044 0.00000 0.00498 0.00497 -0.84200 D8 -0.74641 0.00118 0.00000 0.03282 0.03285 -0.71356 D9 1.26014 0.00009 0.00000 0.01421 0.01422 1.27436 D10 -2.85352 0.00064 0.00000 0.02359 0.02360 -2.82993 D11 -2.85352 0.00064 0.00000 0.02358 0.02359 -2.82993 D12 -0.84697 -0.00044 0.00000 0.00498 0.00496 -0.84200 D13 1.32255 0.00011 0.00000 0.01435 0.01434 1.33689 D14 -0.02770 0.00014 0.00000 0.00661 0.00661 -0.02109 D15 3.09321 0.00008 0.00000 0.00394 0.00394 3.09715 D16 2.14386 0.00078 0.00000 0.01611 0.01611 2.15998 D17 -1.01841 0.00073 0.00000 0.01344 0.01344 -1.00496 D18 -2.14094 -0.00069 0.00000 -0.00417 -0.00417 -2.14511 D19 0.97997 -0.00075 0.00000 -0.00684 -0.00684 0.97313 D20 -0.02770 0.00014 0.00000 0.00662 0.00661 -0.02109 D21 3.09322 0.00008 0.00000 0.00394 0.00393 3.09715 D22 -2.14095 -0.00069 0.00000 -0.00416 -0.00416 -2.14511 D23 0.97997 -0.00075 0.00000 -0.00684 -0.00684 0.97313 D24 2.14386 0.00078 0.00000 0.01612 0.01612 2.15998 D25 -1.01841 0.00073 0.00000 0.01344 0.01344 -1.00497 D26 -0.04097 0.00000 0.00000 -0.00051 -0.00051 -0.04148 D27 3.11864 -0.00008 0.00000 -0.00286 -0.00286 3.11578 D28 3.12219 0.00006 0.00000 0.00224 0.00224 3.12443 D29 -0.00138 -0.00003 0.00000 -0.00011 -0.00011 -0.00149 Item Value Threshold Converged? Maximum Force 0.022242 0.000450 NO RMS Force 0.005300 0.000300 NO Maximum Displacement 0.132325 0.001800 NO RMS Displacement 0.037006 0.001200 NO Predicted change in Energy=-2.163005D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.706508 -1.002026 -0.587669 2 1 0 0.921916 -1.148817 -1.324892 3 1 0 2.542408 -1.696336 -0.631110 4 6 0 0.580052 1.014919 0.505697 5 6 0 -0.580051 1.014920 -0.505699 6 1 0 0.173580 0.952361 1.524926 7 1 0 1.076591 1.994518 0.454182 8 1 0 -1.076589 1.994520 -0.454182 9 1 0 -0.173579 0.952364 -1.524928 10 6 0 -1.652852 -0.040114 -0.335613 11 6 0 -1.706505 -1.002026 0.587664 12 1 0 -2.469474 0.039400 -1.055891 13 1 0 -0.921912 -1.148817 1.324887 14 1 0 -2.542406 -1.696335 0.631107 15 6 0 1.652854 -0.040115 0.335609 16 1 0 2.469473 0.039396 1.055890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086568 0.000000 3 H 1.087512 1.845834 0.000000 4 C 2.555859 2.854764 3.534695 0.000000 5 C 3.050106 2.758395 4.137196 1.539078 0.000000 6 H 3.260759 3.618898 4.156372 1.099073 2.166866 7 H 3.234428 3.615188 4.116902 1.099463 2.150685 8 H 4.091789 3.825275 5.172123 2.150685 1.099463 9 H 2.869290 2.378043 3.897577 2.166867 1.099073 10 C 3.503443 2.972765 4.520022 2.608977 1.514242 11 C 3.609719 3.253924 4.474454 3.050103 2.555858 12 H 4.329275 3.603574 5.320919 3.562275 2.196422 13 H 3.253923 3.228163 4.015871 2.758391 2.854763 14 H 4.474455 4.015873 5.239133 4.137193 3.534694 15 C 1.334388 2.126207 2.113982 1.514242 2.608978 16 H 2.089967 3.078134 2.421581 2.196422 3.562275 6 7 8 9 10 6 H 0.000000 7 H 1.745856 0.000000 8 H 2.562399 2.336945 0.000000 9 H 3.069549 2.562399 1.745856 0.000000 10 C 2.789707 3.494763 2.117988 2.141899 0.000000 11 C 2.869287 4.091786 3.234428 3.260759 1.334389 12 H 3.805239 4.321734 2.474808 2.514882 1.091784 13 H 2.378039 3.825271 3.615187 3.618896 2.126207 14 H 3.897574 5.172121 4.116901 4.156372 2.113981 15 C 2.141900 2.117988 3.494763 2.789708 3.373164 16 H 2.514881 2.474808 4.321734 3.805241 4.351571 11 12 13 14 15 11 C 0.000000 12 H 2.089967 0.000000 13 H 1.086568 3.078134 0.000000 14 H 1.087512 2.421581 1.845835 0.000000 15 C 3.503441 4.351573 2.972762 4.520021 0.000000 16 H 4.329271 5.371482 3.603569 5.320915 1.091784 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.712152 -1.001059 0.571013 2 1 0 -0.934780 -1.147852 1.315845 3 1 0 -2.548436 -1.695370 0.606308 4 6 0 -0.575096 1.015885 -0.511325 5 6 0 0.575099 1.015885 0.511325 6 1 0 -0.158714 0.953327 -1.526546 7 1 0 -1.072112 1.995484 -0.464650 8 1 0 1.072116 1.995484 0.464649 9 1 0 0.158716 0.953328 1.526546 10 6 0 1.649505 -0.039150 0.351698 11 6 0 1.712150 -1.001062 -0.571013 12 1 0 2.459071 0.040363 1.079898 13 1 0 0.934777 -1.147852 -1.315845 14 1 0 2.548433 -1.695371 -0.606309 15 6 0 -1.649505 -0.039148 -0.351698 16 1 0 -2.459068 0.040364 -1.079900 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2677609 2.5045472 2.1041827 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5199809462 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758297. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607803283 A.U. after 12 cycles Convg = 0.2280D-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 0.000232850 0.000452990 0.000883141 2 1 -0.000170069 0.000328481 0.000246196 3 1 -0.000271010 0.000398983 0.000214457 4 6 0.000277486 -0.002300825 -0.002872743 5 6 -0.000277228 -0.002301034 0.002872524 6 1 0.000079125 0.000265666 0.000767143 7 1 -0.000002914 0.000553440 0.000462214 8 1 0.000002854 0.000553448 -0.000462167 9 1 -0.000079070 0.000265708 -0.000767111 10 6 0.001826379 0.000703049 0.000391735 11 6 -0.000233008 0.000453220 -0.000883204 12 1 -0.000088055 -0.000401692 0.000291992 13 1 0.000170057 0.000328336 -0.000246251 14 1 0.000271090 0.000398865 -0.000214433 15 6 -0.001826623 0.000702963 -0.000391399 16 1 0.000088133 -0.000401597 -0.000292094 ------------------------------------------------------------------- Cartesian Forces: Max 0.002872743 RMS 0.000925609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002486851 RMS 0.000671268 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= -2.02D-03 DEPred=-2.16D-03 R= 9.34D-01 SS= 1.41D+00 RLast= 1.20D-01 DXNew= 5.0454D-01 3.5870D-01 Trust test= 9.34D-01 RLast= 1.20D-01 DXMaxT set to 3.59D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00570 0.00571 0.01675 0.01677 Eigenvalues --- 0.03202 0.03202 0.03203 0.03203 0.03498 Eigenvalues --- 0.03499 0.05194 0.05243 0.10116 0.10128 Eigenvalues --- 0.13344 0.13348 0.15953 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16005 0.21985 0.21993 Eigenvalues --- 0.22001 0.22333 0.28315 0.30015 0.30872 Eigenvalues --- 0.34697 0.35086 0.35146 0.35219 0.36341 Eigenvalues --- 0.36432 0.36783 0.36892 0.36986 0.37793 Eigenvalues --- 0.62983 0.66432 RFO step: Lambda=-1.97209277D-04 EMin= 2.48815194D-03 Quartic linear search produced a step of -0.03479. Iteration 1 RMS(Cart)= 0.06213188 RMS(Int)= 0.00059032 Iteration 2 RMS(Cart)= 0.00111953 RMS(Int)= 0.00000360 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05332 -0.00010 -0.00096 0.00215 0.00118 2.05450 R2 2.05510 -0.00047 -0.00092 0.00105 0.00013 2.05523 R3 2.52163 -0.00180 -0.00122 0.00029 -0.00093 2.52070 R4 2.90844 -0.00182 0.00002 -0.00618 -0.00616 2.90227 R5 2.07695 0.00067 -0.00083 0.00389 0.00307 2.08001 R6 2.07768 0.00047 -0.00078 0.00322 0.00245 2.08013 R7 2.86150 -0.00249 0.00004 -0.00787 -0.00783 2.85368 R8 2.07768 0.00047 -0.00078 0.00322 0.00245 2.08013 R9 2.07695 0.00067 -0.00083 0.00389 0.00307 2.08001 R10 2.86150 -0.00249 0.00004 -0.00786 -0.00783 2.85368 R11 2.52163 -0.00181 -0.00122 0.00029 -0.00093 2.52070 R12 2.06317 -0.00015 -0.00096 0.00199 0.00103 2.06420 R13 2.05332 -0.00010 -0.00096 0.00215 0.00118 2.05450 R14 2.05510 -0.00047 -0.00092 0.00105 0.00013 2.05523 R15 2.06317 -0.00015 -0.00096 0.00199 0.00103 2.06420 A1 2.02825 0.00047 0.00003 0.00273 0.00276 2.03101 A2 2.13863 -0.00042 0.00002 -0.00261 -0.00259 2.13604 A3 2.11621 -0.00004 -0.00005 -0.00014 -0.00019 2.11602 A4 1.90778 0.00052 0.00006 0.00113 0.00118 1.90896 A5 1.88559 0.00019 -0.00003 0.00294 0.00291 1.88850 A6 2.04903 -0.00078 -0.00060 -0.00135 -0.00195 2.04708 A7 1.83505 -0.00040 0.00054 -0.00551 -0.00497 1.83008 A8 1.90342 -0.00008 0.00007 -0.00340 -0.00333 1.90009 A9 1.87084 0.00058 0.00008 0.00580 0.00589 1.87672 A10 1.88559 0.00019 -0.00003 0.00294 0.00291 1.88850 A11 1.90778 0.00052 0.00006 0.00113 0.00118 1.90896 A12 2.04903 -0.00078 -0.00060 -0.00135 -0.00195 2.04708 A13 1.83505 -0.00040 0.00054 -0.00551 -0.00497 1.83008 A14 1.87084 0.00058 0.00008 0.00580 0.00589 1.87672 A15 1.90342 -0.00008 0.00007 -0.00340 -0.00333 1.90009 A16 2.22491 -0.00061 -0.00022 -0.00212 -0.00235 2.22257 A17 1.98785 0.00079 0.00006 0.00417 0.00422 1.99207 A18 2.07019 -0.00018 0.00016 -0.00193 -0.00178 2.06842 A19 2.13863 -0.00042 0.00002 -0.00261 -0.00259 2.13604 A20 2.11621 -0.00004 -0.00005 -0.00014 -0.00019 2.11602 A21 2.02825 0.00047 0.00003 0.00273 0.00276 2.03101 A22 2.22491 -0.00061 -0.00022 -0.00212 -0.00235 2.22257 A23 2.07019 -0.00018 0.00016 -0.00193 -0.00178 2.06842 A24 1.98785 0.00079 0.00006 0.00417 0.00422 1.99207 D1 -0.04148 0.00003 0.00002 0.00223 0.00224 -0.03924 D2 3.12443 -0.00008 -0.00008 -0.00372 -0.00380 3.12063 D3 3.11578 0.00008 0.00010 0.00353 0.00362 3.11940 D4 -0.00149 -0.00003 0.00000 -0.00242 -0.00242 -0.00391 D5 1.27436 0.00006 -0.00049 -0.05275 -0.05324 1.22112 D6 -3.02090 -0.00004 0.00015 -0.05710 -0.05695 -3.07785 D7 -0.84200 -0.00032 -0.00017 -0.06185 -0.06202 -0.90403 D8 -0.71356 0.00017 -0.00114 -0.04839 -0.04953 -0.76309 D9 1.27436 0.00006 -0.00049 -0.05275 -0.05324 1.22112 D10 -2.82993 -0.00021 -0.00082 -0.05749 -0.05831 -2.88824 D11 -2.82993 -0.00021 -0.00082 -0.05749 -0.05832 -2.88824 D12 -0.84200 -0.00032 -0.00017 -0.06185 -0.06203 -0.90403 D13 1.33689 -0.00059 -0.00050 -0.06660 -0.06710 1.26979 D14 -0.02109 -0.00007 -0.00023 -0.01133 -0.01156 -0.03266 D15 3.09715 0.00003 -0.00014 -0.00568 -0.00582 3.09133 D16 2.15998 -0.00005 -0.00056 -0.01381 -0.01437 2.14561 D17 -1.00496 0.00005 -0.00047 -0.00816 -0.00862 -1.01359 D18 -2.14511 -0.00025 0.00014 -0.01893 -0.01879 -2.16390 D19 0.97313 -0.00015 0.00024 -0.01328 -0.01304 0.96009 D20 -0.02109 -0.00007 -0.00023 -0.01133 -0.01157 -0.03266 D21 3.09715 0.00003 -0.00014 -0.00568 -0.00582 3.09133 D22 -2.14511 -0.00025 0.00014 -0.01893 -0.01879 -2.16390 D23 0.97313 -0.00015 0.00024 -0.01328 -0.01304 0.96009 D24 2.15998 -0.00005 -0.00056 -0.01381 -0.01437 2.14561 D25 -1.00497 0.00005 -0.00047 -0.00816 -0.00862 -1.01359 D26 -0.04148 0.00003 0.00002 0.00223 0.00224 -0.03924 D27 3.11578 0.00008 0.00010 0.00353 0.00363 3.11940 D28 3.12443 -0.00008 -0.00008 -0.00373 -0.00380 3.12063 D29 -0.00149 -0.00003 0.00000 -0.00243 -0.00242 -0.00391 Item Value Threshold Converged? Maximum Force 0.002487 0.000450 NO RMS Force 0.000671 0.000300 NO Maximum Displacement 0.161217 0.001800 NO RMS Displacement 0.062289 0.001200 NO Predicted change in Energy=-1.004041D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.639924 -1.028980 -0.547794 2 1 0 0.836761 -1.176639 -1.265512 3 1 0 2.457096 -1.745794 -0.583077 4 6 0 0.583264 1.042276 0.499487 5 6 0 -0.583261 1.042276 -0.499489 6 1 0 0.185558 1.009187 1.525288 7 1 0 1.097704 2.012753 0.427416 8 1 0 -1.097701 2.012754 -0.427417 9 1 0 -0.185556 1.009188 -1.525290 10 6 0 -1.626860 -0.038241 -0.345263 11 6 0 -1.639922 -1.028981 0.547790 12 1 0 -2.457713 0.039345 -1.050137 13 1 0 -0.836759 -1.176641 1.265507 14 1 0 -2.457094 -1.745794 0.583073 15 6 0 1.626861 -0.038242 0.345261 16 1 0 2.457714 0.039343 1.050135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087195 0.000000 3 H 1.087583 1.848009 0.000000 4 C 2.550182 2.846589 3.529380 0.000000 5 C 3.038913 2.743509 4.126026 1.535817 0.000000 6 H 3.250688 3.604229 4.146686 1.100696 2.166079 7 H 3.239935 3.620265 4.122586 1.100758 2.150958 8 H 4.094047 3.823189 5.175663 2.150958 1.100758 9 H 2.905512 2.427026 3.932086 2.166080 1.100696 10 C 3.419716 2.865700 4.432943 2.601109 1.510100 11 C 3.457990 3.073081 4.310248 3.038913 2.550183 12 H 4.264304 3.518318 5.249782 3.557350 2.196053 13 H 3.073080 3.034259 3.819774 2.743509 2.846589 14 H 4.310248 3.819775 5.050660 4.126026 3.529380 15 C 1.333896 2.124804 2.113488 1.510100 2.601109 16 H 2.088893 3.077064 2.419524 2.196053 3.557350 6 7 8 9 10 6 H 0.000000 7 H 1.744843 0.000000 8 H 2.543022 2.355959 0.000000 9 H 3.073068 2.543022 1.744843 0.000000 10 C 2.807298 3.496692 2.119750 2.137037 0.000000 11 C 2.905513 4.094047 3.239935 3.250688 1.333896 12 H 3.815794 4.326486 2.476237 2.515762 1.092329 13 H 2.427027 3.823189 3.620265 3.604228 2.124804 14 H 3.932086 5.175663 4.122587 4.146685 2.113488 15 C 2.137037 2.119750 3.496692 2.807299 3.326188 16 H 2.515762 2.476237 4.326486 3.815794 4.317047 11 12 13 14 15 11 C 0.000000 12 H 2.088893 0.000000 13 H 1.087195 3.077064 0.000000 14 H 1.087583 2.419524 1.848009 0.000000 15 C 3.419715 4.317047 2.865699 4.432942 0.000000 16 H 4.264303 5.345330 3.518317 5.249781 1.092329 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.631643 -1.028509 0.571985 2 1 0 -0.817954 -1.176169 1.277746 3 1 0 -2.448204 -1.745323 0.619348 4 6 0 -0.590585 1.042747 -0.490808 5 6 0 0.590585 1.042747 0.490808 6 1 0 -0.208094 1.009658 -1.522378 7 1 0 -1.103903 2.013224 -0.411137 8 1 0 1.103903 2.013224 0.411137 9 1 0 0.208094 1.009658 1.522378 10 6 0 1.631789 -0.037771 0.321165 11 6 0 1.631642 -1.028510 -0.571984 12 1 0 2.472975 0.039815 1.013675 13 1 0 0.817953 -1.176170 -1.277745 14 1 0 2.448203 -1.745324 -0.619348 15 6 0 -1.631788 -0.037771 -0.321165 16 1 0 -2.472974 0.039815 -1.013675 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1614311 2.6359253 2.1490986 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6395847468 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758297. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607770649 A.U. after 12 cycles Convg = 0.4817D-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 0.000459185 0.000030398 -0.000323049 2 1 0.000640377 0.000188716 0.000535743 3 1 -0.000289921 0.000413183 0.000112844 4 6 0.000042441 -0.000385627 -0.000478127 5 6 -0.000042454 -0.000385575 0.000478142 6 1 -0.000106787 0.000063455 -0.000013363 7 1 -0.000240524 -0.000175195 0.000084736 8 1 0.000240516 -0.000175162 -0.000084741 9 1 0.000106760 0.000063432 0.000013389 10 6 -0.000479628 0.000010019 0.000171013 11 6 -0.000459205 0.000030465 0.000323007 12 1 0.000240391 -0.000145043 0.000435216 13 1 -0.000640380 0.000188699 -0.000535727 14 1 0.000289922 0.000413179 -0.000112817 15 6 0.000479703 0.000010128 -0.000171064 16 1 -0.000240395 -0.000145071 -0.000435201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000640380 RMS 0.000311879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002091389 RMS 0.000613293 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 3.26D-05 DEPred=-1.00D-04 R=-3.25D-01 Trust test=-3.25D-01 RLast= 1.81D-01 DXMaxT set to 1.79D-01 ITU= -1 1 0 Eigenvalues --- 0.00448 0.00570 0.00772 0.01671 0.01754 Eigenvalues --- 0.03202 0.03202 0.03203 0.03205 0.03500 Eigenvalues --- 0.03918 0.04658 0.05233 0.10071 0.10123 Eigenvalues --- 0.13338 0.13522 0.14716 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16021 0.21852 0.21971 Eigenvalues --- 0.22000 0.22941 0.28475 0.29606 0.30872 Eigenvalues --- 0.34448 0.35086 0.35173 0.35219 0.36341 Eigenvalues --- 0.36429 0.36783 0.36969 0.36986 0.38335 Eigenvalues --- 0.62983 0.66875 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.18362379D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.38135 0.61865 Iteration 1 RMS(Cart)= 0.04763397 RMS(Int)= 0.00035754 Iteration 2 RMS(Cart)= 0.00068507 RMS(Int)= 0.00000287 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000287 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05450 -0.00086 -0.00073 0.00011 -0.00062 2.05388 R2 2.05523 -0.00049 -0.00008 -0.00048 -0.00056 2.05467 R3 2.52070 -0.00069 0.00058 -0.00142 -0.00085 2.51985 R4 2.90227 0.00014 0.00381 -0.00546 -0.00164 2.90063 R5 2.08001 0.00003 -0.00190 0.00273 0.00084 2.08085 R6 2.08013 -0.00027 -0.00151 0.00186 0.00035 2.08048 R7 2.85368 0.00040 0.00484 -0.00669 -0.00185 2.85182 R8 2.08013 -0.00027 -0.00151 0.00186 0.00035 2.08048 R9 2.08001 0.00003 -0.00190 0.00273 0.00084 2.08085 R10 2.85368 0.00040 0.00484 -0.00669 -0.00185 2.85182 R11 2.52070 -0.00069 0.00058 -0.00142 -0.00085 2.51985 R12 2.06420 -0.00047 -0.00064 0.00035 -0.00029 2.06392 R13 2.05450 -0.00086 -0.00073 0.00011 -0.00062 2.05388 R14 2.05523 -0.00049 -0.00008 -0.00048 -0.00056 2.05467 R15 2.06420 -0.00047 -0.00064 0.00035 -0.00029 2.06392 A1 2.03101 0.00014 -0.00171 0.00285 0.00114 2.03215 A2 2.13604 0.00005 0.00160 -0.00224 -0.00064 2.13540 A3 2.11602 -0.00019 0.00012 -0.00061 -0.00049 2.11553 A4 1.90896 -0.00086 -0.00073 0.00085 0.00012 1.90907 A5 1.88850 -0.00048 -0.00180 0.00058 -0.00122 1.88728 A6 2.04708 0.00209 0.00121 0.00204 0.00325 2.05033 A7 1.83008 0.00023 0.00307 -0.00558 -0.00251 1.82757 A8 1.90009 -0.00008 0.00206 -0.00062 0.00143 1.90152 A9 1.87672 -0.00108 -0.00364 0.00184 -0.00180 1.87492 A10 1.88850 -0.00048 -0.00180 0.00058 -0.00122 1.88728 A11 1.90896 -0.00086 -0.00073 0.00085 0.00012 1.90907 A12 2.04708 0.00209 0.00121 0.00204 0.00325 2.05033 A13 1.83008 0.00023 0.00307 -0.00558 -0.00251 1.82757 A14 1.87672 -0.00108 -0.00364 0.00184 -0.00180 1.87492 A15 1.90009 -0.00008 0.00206 -0.00062 0.00143 1.90152 A16 2.22257 0.00109 0.00145 -0.00038 0.00107 2.22364 A17 1.99207 -0.00035 -0.00261 0.00338 0.00077 1.99285 A18 2.06842 -0.00074 0.00110 -0.00300 -0.00190 2.06652 A19 2.13604 0.00005 0.00160 -0.00224 -0.00064 2.13540 A20 2.11602 -0.00019 0.00012 -0.00061 -0.00049 2.11553 A21 2.03101 0.00014 -0.00171 0.00285 0.00114 2.03215 A22 2.22257 0.00109 0.00145 -0.00038 0.00107 2.22364 A23 2.06842 -0.00074 0.00110 -0.00300 -0.00190 2.06652 A24 1.99207 -0.00035 -0.00261 0.00338 0.00077 1.99285 D1 -0.03924 -0.00007 -0.00139 -0.00014 -0.00152 -0.04076 D2 3.12063 0.00018 0.00235 0.00000 0.00235 3.12298 D3 3.11940 -0.00015 -0.00224 0.00026 -0.00198 3.11743 D4 -0.00391 0.00011 0.00149 0.00040 0.00189 -0.00202 D5 1.22112 0.00007 0.03294 0.01361 0.04654 1.26767 D6 -3.07785 -0.00035 0.03523 0.00778 0.04301 -3.03484 D7 -0.90403 0.00043 0.03837 0.00926 0.04763 -0.85640 D8 -0.76309 0.00050 0.03064 0.01944 0.05008 -0.71301 D9 1.22112 0.00007 0.03294 0.01361 0.04654 1.26767 D10 -2.88824 0.00085 0.03608 0.01509 0.05117 -2.83707 D11 -2.88824 0.00085 0.03608 0.01509 0.05117 -2.83707 D12 -0.90403 0.00043 0.03837 0.00926 0.04763 -0.85640 D13 1.26979 0.00120 0.04151 0.01074 0.05226 1.32205 D14 -0.03266 0.00017 0.00715 0.00150 0.00866 -0.02400 D15 3.09133 -0.00008 0.00360 0.00131 0.00491 3.09624 D16 2.14561 0.00054 0.00889 0.00371 0.01260 2.15821 D17 -1.01359 0.00029 0.00533 0.00352 0.00885 -1.00474 D18 -2.16390 0.00022 0.01162 -0.00216 0.00947 -2.15443 D19 0.96009 -0.00003 0.00807 -0.00236 0.00571 0.96580 D20 -0.03266 0.00017 0.00716 0.00150 0.00866 -0.02400 D21 3.09133 -0.00008 0.00360 0.00132 0.00491 3.09624 D22 -2.16390 0.00022 0.01163 -0.00217 0.00947 -2.15443 D23 0.96009 -0.00003 0.00807 -0.00235 0.00571 0.96581 D24 2.14561 0.00054 0.00889 0.00371 0.01260 2.15821 D25 -1.01359 0.00029 0.00533 0.00352 0.00885 -1.00474 D26 -0.03924 -0.00007 -0.00139 -0.00014 -0.00152 -0.04076 D27 3.11940 -0.00015 -0.00224 0.00026 -0.00198 3.11743 D28 3.12063 0.00018 0.00235 0.00000 0.00235 3.12298 D29 -0.00391 0.00011 0.00150 0.00040 0.00189 -0.00202 Item Value Threshold Converged? Maximum Force 0.002091 0.000450 NO RMS Force 0.000613 0.000300 NO Maximum Displacement 0.120905 0.001800 NO RMS Displacement 0.047504 0.001200 NO Predicted change in Energy=-1.286083D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.689158 -1.007078 -0.577963 2 1 0 0.898608 -1.152840 -1.309446 3 1 0 2.521076 -1.705968 -0.618618 4 6 0 0.579964 1.018323 0.502651 5 6 0 -0.579962 1.018324 -0.502653 6 1 0 0.176765 0.962907 1.525815 7 1 0 1.078044 1.998799 0.451132 8 1 0 -1.078041 1.998800 -0.451134 9 1 0 -0.176762 0.962907 -1.525817 10 6 0 -1.644462 -0.038561 -0.337498 11 6 0 -1.689156 -1.007078 0.577960 12 1 0 -2.466059 0.038325 -1.052981 13 1 0 -0.898607 -1.152842 1.309441 14 1 0 -2.521074 -1.705969 0.618613 15 6 0 1.644463 -0.038562 0.337496 16 1 0 2.466061 0.038323 1.052979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086868 0.000000 3 H 1.087285 1.848133 0.000000 4 C 2.549567 2.845906 3.528020 0.000000 5 C 3.042503 2.747915 4.129364 1.534947 0.000000 6 H 3.254851 3.610560 4.149371 1.101138 2.165731 7 H 3.235397 3.614507 4.117282 1.100941 2.149423 8 H 4.087637 3.817941 5.167882 2.149423 1.100941 9 H 2.874183 2.383196 3.901825 2.165731 1.101138 10 C 3.479780 2.941684 4.495662 2.602100 1.509120 11 C 3.570597 3.206255 4.432415 3.042504 2.549567 12 H 4.310956 3.578496 5.301202 3.557899 2.195592 13 H 3.206254 3.176248 3.964542 2.747916 2.845906 14 H 4.432414 3.964542 5.191726 4.129365 3.528020 15 C 1.333449 2.123754 2.112545 1.509120 2.602100 16 H 2.087203 3.075196 2.416571 2.195592 3.557899 6 7 8 9 10 6 H 0.000000 7 H 1.743652 0.000000 8 H 2.560457 2.337261 0.000000 9 H 3.072042 2.560457 1.743652 0.000000 10 C 2.791369 3.490675 2.117684 2.137565 0.000000 11 C 2.874184 4.087638 3.235398 3.254851 1.333449 12 H 3.806516 4.320473 2.476343 2.513823 1.092177 13 H 2.383198 3.817943 3.614508 3.610560 2.123754 14 H 3.901826 5.167882 4.117282 4.149371 2.112545 15 C 2.137565 2.117684 3.490675 2.791369 3.357476 16 H 2.513823 2.476343 4.320473 3.806516 4.340016 11 12 13 14 15 11 C 0.000000 12 H 2.087203 0.000000 13 H 1.086868 3.075196 0.000000 14 H 1.087285 2.416571 1.848133 0.000000 15 C 3.479780 4.340015 2.941684 4.495662 0.000000 16 H 4.310956 5.362917 3.578496 5.301202 1.092177 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.691491 -1.006092 0.571093 2 1 0 -0.903921 -1.151855 1.305782 3 1 0 -2.523568 -1.704982 0.608367 4 6 0 -0.577916 1.019310 -0.505004 5 6 0 0.577915 1.019310 0.505004 6 1 0 -0.170562 0.963893 -1.526522 7 1 0 -1.076201 1.999786 -0.455510 8 1 0 1.076200 1.999786 0.455510 9 1 0 0.170562 0.963893 1.526522 10 6 0 1.643078 -0.037575 0.344176 11 6 0 1.691492 -1.006092 -0.571093 12 1 0 2.461761 0.039311 1.062992 13 1 0 0.903921 -1.151855 -1.305781 14 1 0 2.523568 -1.704982 -0.608366 15 6 0 -1.643077 -0.037576 -0.344176 16 1 0 -2.461761 0.039310 -1.062992 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2595696 2.5404250 2.1206597 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.0431941279 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758297. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607870634 A.U. after 12 cycles Convg = 0.2606D-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 -0.000043873 -0.000158140 -0.000094485 2 1 0.000285656 0.000041122 0.000240896 3 1 -0.000300922 0.000220335 -0.000001085 4 6 0.000085333 0.000425757 0.000466700 5 6 -0.000085416 0.000425859 -0.000466630 6 1 0.000095057 0.000096218 -0.000298001 7 1 -0.000145633 -0.000278073 0.000040930 8 1 0.000145639 -0.000278048 -0.000040948 9 1 -0.000095098 0.000096187 0.000298017 10 6 -0.000469463 -0.000318090 -0.000015047 11 6 0.000043894 -0.000158125 0.000094464 12 1 0.000269475 -0.000029242 0.000256048 13 1 -0.000285648 0.000041141 -0.000240868 14 1 0.000300904 0.000220360 0.000001100 15 6 0.000469592 -0.000317970 0.000014920 16 1 -0.000269499 -0.000029292 -0.000256011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469592 RMS 0.000240729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000382688 RMS 0.000153841 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.00D-04 DEPred=-1.29D-04 R= 7.77D-01 SS= 1.41D+00 RLast= 1.49D-01 DXNew= 3.0163D-01 4.4718D-01 Trust test= 7.77D-01 RLast= 1.49D-01 DXMaxT set to 3.02D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00459 0.00570 0.00820 0.01670 0.01773 Eigenvalues --- 0.03200 0.03202 0.03203 0.03205 0.03476 Eigenvalues --- 0.03930 0.04631 0.05229 0.10152 0.10156 Eigenvalues --- 0.13360 0.13593 0.15164 0.15998 0.16000 Eigenvalues --- 0.16000 0.16009 0.16019 0.21969 0.22001 Eigenvalues --- 0.22007 0.25776 0.28787 0.30872 0.31132 Eigenvalues --- 0.34712 0.35086 0.35174 0.35219 0.36341 Eigenvalues --- 0.36437 0.36783 0.36962 0.36986 0.38013 Eigenvalues --- 0.62983 0.66167 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.92113102D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82510 0.09514 0.07976 Iteration 1 RMS(Cart)= 0.00435573 RMS(Int)= 0.00000379 Iteration 2 RMS(Cart)= 0.00000664 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05388 -0.00038 0.00001 -0.00105 -0.00103 2.05285 R2 2.05467 -0.00037 0.00009 -0.00101 -0.00092 2.05375 R3 2.51985 -0.00019 0.00022 -0.00054 -0.00032 2.51953 R4 2.90063 0.00024 0.00078 0.00021 0.00099 2.90162 R5 2.08085 -0.00031 -0.00039 -0.00053 -0.00092 2.07993 R6 2.08048 -0.00032 -0.00026 -0.00067 -0.00092 2.07955 R7 2.85182 0.00028 0.00095 0.00021 0.00116 2.85298 R8 2.08048 -0.00032 -0.00026 -0.00067 -0.00092 2.07955 R9 2.08085 -0.00031 -0.00039 -0.00053 -0.00092 2.07993 R10 2.85182 0.00028 0.00095 0.00021 0.00116 2.85298 R11 2.51985 -0.00019 0.00022 -0.00054 -0.00032 2.51953 R12 2.06392 -0.00037 -0.00003 -0.00094 -0.00097 2.06294 R13 2.05388 -0.00038 0.00001 -0.00105 -0.00103 2.05285 R14 2.05467 -0.00037 0.00009 -0.00101 -0.00092 2.05375 R15 2.06392 -0.00037 -0.00003 -0.00094 -0.00097 2.06294 A1 2.03215 -0.00002 -0.00042 0.00019 -0.00023 2.03192 A2 2.13540 0.00002 0.00032 -0.00010 0.00021 2.13561 A3 2.11553 0.00001 0.00010 -0.00009 0.00002 2.11554 A4 1.90907 0.00002 -0.00011 -0.00019 -0.00030 1.90877 A5 1.88728 0.00003 -0.00002 -0.00003 -0.00005 1.88723 A6 2.05033 -0.00012 -0.00041 0.00043 0.00002 2.05034 A7 1.82757 -0.00004 0.00084 -0.00099 -0.00015 1.82742 A8 1.90152 0.00005 0.00002 0.00039 0.00041 1.90193 A9 1.87492 0.00008 -0.00015 0.00022 0.00006 1.87498 A10 1.88728 0.00003 -0.00002 -0.00003 -0.00005 1.88723 A11 1.90907 0.00002 -0.00011 -0.00019 -0.00030 1.90877 A12 2.05033 -0.00012 -0.00041 0.00043 0.00002 2.05034 A13 1.82757 -0.00004 0.00084 -0.00099 -0.00015 1.82742 A14 1.87492 0.00008 -0.00015 0.00022 0.00006 1.87498 A15 1.90152 0.00005 0.00002 0.00039 0.00041 1.90193 A16 2.22364 -0.00002 0.00000 0.00021 0.00021 2.22385 A17 1.99285 0.00001 -0.00047 0.00029 -0.00018 1.99266 A18 2.06652 0.00000 0.00047 -0.00049 -0.00002 2.06650 A19 2.13540 0.00002 0.00032 -0.00010 0.00021 2.13561 A20 2.11553 0.00001 0.00010 -0.00009 0.00002 2.11554 A21 2.03215 -0.00002 -0.00042 0.00019 -0.00023 2.03192 A22 2.22364 -0.00002 0.00000 0.00021 0.00021 2.22385 A23 2.06652 0.00000 0.00047 -0.00049 -0.00002 2.06650 A24 1.99285 0.00001 -0.00047 0.00029 -0.00018 1.99266 D1 -0.04076 0.00002 0.00009 0.00052 0.00060 -0.04015 D2 3.12298 -0.00001 -0.00011 0.00005 -0.00006 3.12292 D3 3.11743 0.00003 0.00006 0.00058 0.00063 3.11806 D4 -0.00202 0.00000 -0.00014 0.00011 -0.00003 -0.00205 D5 1.26767 -0.00002 -0.00389 -0.00102 -0.00491 1.26276 D6 -3.03484 -0.00005 -0.00298 -0.00229 -0.00527 -3.04011 D7 -0.85640 -0.00007 -0.00338 -0.00158 -0.00496 -0.86136 D8 -0.71301 0.00000 -0.00481 0.00026 -0.00455 -0.71756 D9 1.26767 -0.00002 -0.00389 -0.00102 -0.00491 1.26276 D10 -2.83707 -0.00004 -0.00430 -0.00031 -0.00460 -2.84168 D11 -2.83707 -0.00004 -0.00430 -0.00031 -0.00460 -2.84168 D12 -0.85640 -0.00007 -0.00338 -0.00158 -0.00496 -0.86136 D13 1.32205 -0.00008 -0.00379 -0.00087 -0.00466 1.31739 D14 -0.02400 -0.00002 -0.00059 -0.00068 -0.00127 -0.02527 D15 3.09624 0.00001 -0.00039 -0.00024 -0.00063 3.09561 D16 2.15821 -0.00005 -0.00106 -0.00026 -0.00132 2.15689 D17 -1.00474 -0.00002 -0.00086 0.00018 -0.00068 -1.00542 D18 -2.15443 -0.00004 -0.00016 -0.00111 -0.00127 -2.15570 D19 0.96580 -0.00001 0.00004 -0.00066 -0.00062 0.96518 D20 -0.02400 -0.00002 -0.00059 -0.00068 -0.00127 -0.02527 D21 3.09624 0.00001 -0.00039 -0.00024 -0.00063 3.09561 D22 -2.15443 -0.00004 -0.00016 -0.00111 -0.00126 -2.15570 D23 0.96581 -0.00001 0.00004 -0.00067 -0.00062 0.96518 D24 2.15821 -0.00005 -0.00106 -0.00026 -0.00132 2.15689 D25 -1.00474 -0.00002 -0.00086 0.00018 -0.00068 -1.00542 D26 -0.04076 0.00002 0.00009 0.00052 0.00060 -0.04015 D27 3.11743 0.00003 0.00006 0.00057 0.00063 3.11806 D28 3.12298 -0.00001 -0.00011 0.00005 -0.00006 3.12292 D29 -0.00202 0.00000 -0.00014 0.00011 -0.00003 -0.00205 Item Value Threshold Converged? Maximum Force 0.000383 0.000450 YES RMS Force 0.000154 0.000300 YES Maximum Displacement 0.009695 0.001800 NO RMS Displacement 0.004357 0.001200 NO Predicted change in Energy=-3.393899D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.685710 -1.009494 -0.574885 2 1 0 0.894475 -1.156062 -1.304652 3 1 0 2.516021 -1.709583 -0.614682 4 6 0 0.580661 1.020704 0.502244 5 6 0 -0.580659 1.020704 -0.502246 6 1 0 0.178256 0.968036 1.525343 7 1 0 1.079890 1.999927 0.448528 8 1 0 -1.079887 1.999928 -0.448528 9 1 0 -0.178253 0.968038 -1.525345 10 6 0 -1.643825 -0.038514 -0.337847 11 6 0 -1.685708 -1.009494 0.574881 12 1 0 -2.466079 0.038891 -1.051732 13 1 0 -0.894473 -1.156063 1.304648 14 1 0 -2.516020 -1.709583 0.614678 15 6 0 1.643827 -0.038514 0.337844 16 1 0 2.466080 0.038888 1.051730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086321 0.000000 3 H 1.086796 1.847121 0.000000 4 C 2.550107 2.846342 3.528117 0.000000 5 C 3.043585 2.749215 4.129956 1.535469 0.000000 6 H 3.254843 3.610212 4.149037 1.100652 2.165604 7 H 3.235894 3.615008 4.117446 1.100452 2.149481 8 H 4.089146 3.819859 5.169008 2.149481 1.100452 9 H 2.878952 2.389822 3.906159 2.165604 1.100652 10 C 3.476319 2.937106 4.491485 2.603082 1.509733 11 C 3.562081 3.195539 4.422637 3.043585 2.550107 12 H 4.308577 3.575640 5.298065 3.558289 2.195610 13 H 3.195539 3.163665 3.952427 2.749215 2.846342 14 H 4.422637 3.952428 5.180035 4.129956 3.528117 15 C 1.333278 2.123260 2.111990 1.509733 2.603082 16 H 2.086615 3.074148 2.415901 2.195610 3.558289 6 7 8 9 10 6 H 0.000000 7 H 1.742778 0.000000 8 H 2.558103 2.338663 0.000000 9 H 3.071448 2.558103 1.742778 0.000000 10 C 2.793671 3.491740 2.117905 2.138036 0.000000 11 C 2.878952 4.089146 3.235894 3.254843 1.333278 12 H 3.807510 4.320918 2.476096 2.514313 1.091661 13 H 2.389822 3.819859 3.615008 3.610212 2.123260 14 H 3.906159 5.169008 4.117446 4.149037 2.111990 15 C 2.138036 2.117905 3.491740 2.793671 3.356370 16 H 2.514312 2.476096 4.320919 3.807510 4.339152 11 12 13 14 15 11 C 0.000000 12 H 2.086615 0.000000 13 H 1.086321 3.074148 0.000000 14 H 1.086796 2.415901 1.847121 0.000000 15 C 3.476319 4.339152 2.937106 4.491485 0.000000 16 H 4.308577 5.361972 3.575639 5.298064 1.091661 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.687093 -1.008511 0.570809 2 1 0 -0.897624 -1.155079 1.302485 3 1 0 -2.517498 -1.708600 0.608599 4 6 0 -0.579445 1.021687 -0.503647 5 6 0 0.579445 1.021687 0.503647 6 1 0 -0.174568 0.969020 -1.525770 7 1 0 -1.078801 2.000911 -0.451136 8 1 0 1.078802 2.000911 0.451136 9 1 0 0.174568 0.969020 1.525770 10 6 0 1.643005 -0.037531 0.341816 11 6 0 1.687093 -1.008511 -0.570809 12 1 0 2.463531 0.039873 1.057687 13 1 0 0.897624 -1.155079 -1.302485 14 1 0 2.517498 -1.708600 -0.608599 15 6 0 -1.643005 -0.037531 -0.341816 16 1 0 -2.463531 0.039873 -1.057687 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2502500 2.5468818 2.1212847 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.0677399865 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758297. SCF Done: E(RB3LYP) = -234.607874873 A.U. after 8 cycles Convg = 0.4090D-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 -0.000031472 -0.000034301 -0.000037644 2 1 -0.000005116 0.000017081 0.000005509 3 1 -0.000013726 0.000020110 -0.000002923 4 6 0.000030564 0.000001306 0.000026669 5 6 -0.000030543 0.000001295 -0.000026682 6 1 0.000007087 -0.000010140 -0.000010174 7 1 -0.000014277 -0.000014622 -0.000012487 8 1 0.000014276 -0.000014632 0.000012491 9 1 -0.000007079 -0.000010132 0.000010168 10 6 -0.000003462 0.000012066 -0.000031946 11 6 0.000031453 -0.000034281 0.000037664 12 1 0.000015494 0.000008511 0.000030035 13 1 0.000005120 0.000017070 -0.000005520 14 1 0.000013736 0.000020097 0.000002914 15 6 0.000003430 0.000012048 0.000031971 16 1 -0.000015486 0.000008524 -0.000030046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037664 RMS 0.000019794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000080211 RMS 0.000026151 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.24D-06 DEPred=-3.39D-06 R= 1.25D+00 SS= 1.41D+00 RLast= 1.54D-02 DXNew= 5.0728D-01 4.6268D-02 Trust test= 1.25D+00 RLast= 1.54D-02 DXMaxT set to 3.02D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00462 0.00570 0.00810 0.01670 0.01789 Eigenvalues --- 0.03195 0.03202 0.03203 0.03208 0.03476 Eigenvalues --- 0.03941 0.04637 0.05230 0.10113 0.10155 Eigenvalues --- 0.13360 0.13606 0.15149 0.15998 0.16000 Eigenvalues --- 0.16000 0.16018 0.16052 0.21969 0.22001 Eigenvalues --- 0.22074 0.24459 0.28905 0.30872 0.32350 Eigenvalues --- 0.34356 0.35086 0.35201 0.35219 0.36308 Eigenvalues --- 0.36341 0.36783 0.36800 0.36986 0.38620 Eigenvalues --- 0.62983 0.67501 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-9.16795535D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99719 -0.00564 0.01547 -0.00703 Iteration 1 RMS(Cart)= 0.00077818 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05285 -0.00001 0.00002 -0.00007 -0.00006 2.05279 R2 2.05375 -0.00002 0.00001 -0.00008 -0.00007 2.05367 R3 2.51953 0.00000 0.00000 0.00001 0.00001 2.51954 R4 2.90162 -0.00002 -0.00003 0.00002 -0.00002 2.90160 R5 2.07993 -0.00001 0.00002 -0.00006 -0.00004 2.07989 R6 2.07955 -0.00002 0.00002 -0.00010 -0.00008 2.07947 R7 2.85298 -0.00006 -0.00004 -0.00007 -0.00011 2.85287 R8 2.07955 -0.00002 0.00002 -0.00010 -0.00008 2.07947 R9 2.07993 -0.00001 0.00002 -0.00006 -0.00004 2.07989 R10 2.85298 -0.00006 -0.00004 -0.00007 -0.00011 2.85287 R11 2.51953 0.00000 0.00000 0.00001 0.00001 2.51954 R12 2.06294 -0.00003 0.00001 -0.00011 -0.00009 2.06285 R13 2.05285 -0.00001 0.00002 -0.00007 -0.00006 2.05279 R14 2.05375 -0.00002 0.00001 -0.00008 -0.00007 2.05367 R15 2.06294 -0.00003 0.00001 -0.00011 -0.00009 2.06285 A1 2.03192 0.00002 0.00001 0.00010 0.00011 2.03203 A2 2.13561 -0.00001 -0.00001 -0.00006 -0.00007 2.13554 A3 2.11554 0.00000 0.00000 -0.00004 -0.00004 2.11550 A4 1.90877 0.00003 0.00001 0.00000 0.00001 1.90878 A5 1.88723 0.00001 0.00003 -0.00004 -0.00001 1.88722 A6 2.05034 -0.00008 -0.00004 -0.00023 -0.00028 2.05007 A7 1.82742 0.00000 -0.00001 0.00016 0.00015 1.82757 A8 1.90193 0.00001 -0.00004 0.00006 0.00002 1.90195 A9 1.87498 0.00004 0.00006 0.00010 0.00016 1.87514 A10 1.88723 0.00001 0.00003 -0.00004 -0.00001 1.88722 A11 1.90877 0.00003 0.00001 0.00000 0.00001 1.90878 A12 2.05034 -0.00008 -0.00004 -0.00023 -0.00028 2.05007 A13 1.82742 0.00000 -0.00001 0.00016 0.00015 1.82757 A14 1.87498 0.00004 0.00006 0.00010 0.00016 1.87514 A15 1.90193 0.00001 -0.00004 0.00006 0.00002 1.90195 A16 2.22385 -0.00007 -0.00003 -0.00020 -0.00023 2.22362 A17 1.99266 0.00002 0.00002 0.00003 0.00006 1.99272 A18 2.06650 0.00004 0.00000 0.00016 0.00017 2.06667 A19 2.13561 -0.00001 -0.00001 -0.00006 -0.00007 2.13554 A20 2.11554 0.00000 0.00000 -0.00004 -0.00004 2.11550 A21 2.03192 0.00002 0.00001 0.00010 0.00011 2.03203 A22 2.22385 -0.00007 -0.00003 -0.00020 -0.00023 2.22362 A23 2.06650 0.00004 0.00000 0.00016 0.00017 2.06667 A24 1.99266 0.00002 0.00002 0.00003 0.00006 1.99272 D1 -0.04015 0.00000 0.00003 0.00006 0.00009 -0.04006 D2 3.12292 0.00000 -0.00005 0.00027 0.00022 3.12314 D3 3.11806 0.00000 0.00004 -0.00015 -0.00011 3.11795 D4 -0.00205 0.00000 -0.00003 0.00006 0.00002 -0.00203 D5 1.26276 0.00000 -0.00075 0.00055 -0.00021 1.26255 D6 -3.04011 0.00002 -0.00075 0.00071 -0.00003 -3.04014 D7 -0.86136 0.00000 -0.00082 0.00061 -0.00022 -0.86157 D8 -0.71756 -0.00001 -0.00076 0.00038 -0.00038 -0.71794 D9 1.26276 0.00000 -0.00075 0.00055 -0.00021 1.26255 D10 -2.84168 -0.00002 -0.00083 0.00044 -0.00039 -2.84206 D11 -2.84168 -0.00002 -0.00083 0.00044 -0.00039 -2.84206 D12 -0.86136 0.00000 -0.00082 0.00061 -0.00022 -0.86157 D13 1.31739 -0.00002 -0.00090 0.00050 -0.00040 1.31700 D14 -0.02527 0.00000 -0.00015 -0.00009 -0.00024 -0.02551 D15 3.09561 0.00000 -0.00008 -0.00028 -0.00036 3.09525 D16 2.15689 -0.00002 -0.00020 -0.00022 -0.00042 2.15647 D17 -1.00542 -0.00002 -0.00013 -0.00041 -0.00054 -1.00596 D18 -2.15570 0.00001 -0.00021 0.00005 -0.00016 -2.15586 D19 0.96518 0.00001 -0.00014 -0.00014 -0.00028 0.96490 D20 -0.02527 0.00000 -0.00015 -0.00009 -0.00024 -0.02551 D21 3.09561 0.00000 -0.00008 -0.00028 -0.00036 3.09525 D22 -2.15570 0.00001 -0.00021 0.00005 -0.00016 -2.15586 D23 0.96518 0.00001 -0.00014 -0.00014 -0.00028 0.96490 D24 2.15689 -0.00002 -0.00020 -0.00022 -0.00042 2.15647 D25 -1.00542 -0.00002 -0.00013 -0.00041 -0.00054 -1.00596 D26 -0.04015 0.00000 0.00003 0.00006 0.00009 -0.04006 D27 3.11806 0.00000 0.00004 -0.00015 -0.00011 3.11795 D28 3.12292 0.00000 -0.00005 0.00027 0.00022 3.12314 D29 -0.00205 0.00000 -0.00003 0.00006 0.00002 -0.00203 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.002506 0.001800 NO RMS Displacement 0.000778 0.001200 YES Predicted change in Energy=-1.009323D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.684642 -1.009644 -0.574593 2 1 0 0.893210 -1.155819 -1.304179 3 1 0 2.514695 -1.709970 -0.614558 4 6 0 0.580531 1.020904 0.502388 5 6 0 -0.580529 1.020904 -0.502390 6 1 0 0.177887 0.968256 1.525372 7 1 0 1.079867 2.000024 0.448649 8 1 0 -1.079864 2.000024 -0.448649 9 1 0 -0.177884 0.968257 -1.525373 10 6 0 -1.643355 -0.038586 -0.338094 11 6 0 -1.684640 -1.009644 0.574589 12 1 0 -2.465739 0.038742 -1.051762 13 1 0 -0.893208 -1.155820 1.304175 14 1 0 -2.514693 -1.709971 0.614554 15 6 0 1.643357 -0.038587 0.338092 16 1 0 2.465741 0.038740 1.051759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086291 0.000000 3 H 1.086758 1.847126 0.000000 4 C 2.549916 2.845975 3.527922 0.000000 5 C 3.042916 2.748253 4.129246 1.535461 0.000000 6 H 3.254574 3.609673 4.148839 1.100631 2.165591 7 H 3.235873 3.614773 4.117426 1.100409 2.149433 8 H 4.088577 3.818940 5.168408 2.149433 1.100409 9 H 2.878382 2.389115 3.905441 2.165591 1.100631 10 C 3.474831 2.935250 4.489915 2.602806 1.509673 11 C 3.559871 3.193188 4.420288 3.042916 2.549916 12 H 4.307258 3.573966 5.296590 3.558060 2.195557 13 H 3.193188 3.161455 3.949990 2.748253 2.845975 14 H 4.420288 3.949990 5.177399 4.129246 3.527922 15 C 1.333286 2.123201 2.111941 1.509673 2.602806 16 H 2.086683 3.074129 2.415988 2.195557 3.558060 6 7 8 9 10 6 H 0.000000 7 H 1.742827 0.000000 8 H 2.557976 2.338714 0.000000 9 H 3.071419 2.557976 1.742827 0.000000 10 C 2.793413 3.491537 2.117941 2.137982 0.000000 11 C 2.878382 4.088577 3.235873 3.254574 1.333286 12 H 3.807147 4.320785 2.476090 2.514476 1.091612 13 H 2.389115 3.818940 3.614774 3.609672 2.123201 14 H 3.905441 5.168408 4.117426 4.148839 2.111941 15 C 2.137982 2.117941 3.491537 2.793413 3.355548 16 H 2.514475 2.476090 4.320785 3.807147 4.338473 11 12 13 14 15 11 C 0.000000 12 H 2.086683 0.000000 13 H 1.086291 3.074129 0.000000 14 H 1.086758 2.415988 1.847126 0.000000 15 C 3.474831 4.338473 2.935250 4.489915 0.000000 16 H 4.307258 5.361371 3.573965 5.296590 1.091612 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.685872 -1.008656 0.570969 2 1 0 -0.896010 -1.154831 1.302254 3 1 0 -2.516009 -1.708982 0.609150 4 6 0 -0.579449 1.021892 -0.503636 5 6 0 0.579449 1.021892 0.503636 6 1 0 -0.174607 0.969245 -1.525751 7 1 0 -1.078899 2.001012 -0.450969 8 1 0 1.078899 2.001012 0.450969 9 1 0 0.174607 0.969245 1.525751 10 6 0 1.642626 -0.037598 0.341624 11 6 0 1.685872 -1.008656 -0.570969 12 1 0 2.463474 0.039729 1.057058 13 1 0 0.896010 -1.154831 -1.302254 14 1 0 2.516009 -1.708982 -0.609150 15 6 0 -1.642626 -0.037598 -0.341624 16 1 0 -2.463474 0.039729 -1.057058 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2492497 2.5488302 2.1224369 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.0930301422 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758297. SCF Done: E(RB3LYP) = -234.607875097 A.U. after 6 cycles Convg = 0.9776D-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 -0.000003534 -0.000004775 -0.000016294 2 1 -0.000011334 0.000002294 -0.000001202 3 1 0.000002329 -0.000002670 -0.000007691 4 6 0.000010915 -0.000004442 -0.000004707 5 6 -0.000010917 -0.000004437 0.000004710 6 1 0.000003049 0.000001238 0.000001164 7 1 0.000004095 0.000003340 -0.000003279 8 1 -0.000004095 0.000003343 0.000003280 9 1 -0.000003052 0.000001236 -0.000001163 10 6 -0.000006290 0.000009186 0.000004795 11 6 0.000003538 -0.000004777 0.000016287 12 1 -0.000009016 -0.000004178 0.000009888 13 1 0.000011332 0.000002296 0.000001205 14 1 -0.000002332 -0.000002668 0.000007695 15 6 0.000006296 0.000009195 -0.000004804 16 1 0.000009015 -0.000004181 -0.000009886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016294 RMS 0.000006656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000014209 RMS 0.000003745 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.24D-07 DEPred=-1.01D-07 R= 2.22D+00 Trust test= 2.22D+00 RLast= 1.73D-03 DXMaxT set to 3.02D-01 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00460 0.00570 0.00767 0.01670 0.01789 Eigenvalues --- 0.03198 0.03202 0.03203 0.03256 0.03478 Eigenvalues --- 0.03903 0.04774 0.05230 0.10058 0.10153 Eigenvalues --- 0.13358 0.13615 0.15009 0.15944 0.15998 Eigenvalues --- 0.16000 0.16000 0.16019 0.21617 0.21969 Eigenvalues --- 0.22001 0.24791 0.29113 0.30872 0.33789 Eigenvalues --- 0.35086 0.35131 0.35219 0.35499 0.36341 Eigenvalues --- 0.36422 0.36783 0.36986 0.37390 0.38369 Eigenvalues --- 0.62983 0.66435 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.90398 0.09954 -0.00434 0.00281 -0.00199 Iteration 1 RMS(Cart)= 0.00022012 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R2 2.05367 0.00001 0.00000 0.00001 0.00001 2.05368 R3 2.51954 0.00000 0.00000 0.00001 0.00001 2.51955 R4 2.90160 0.00001 -0.00001 0.00005 0.00004 2.90164 R5 2.07989 0.00000 0.00001 0.00001 0.00001 2.07990 R6 2.07947 0.00000 0.00001 0.00000 0.00001 2.07948 R7 2.85287 0.00001 0.00000 0.00000 0.00001 2.85287 R8 2.07947 0.00000 0.00001 0.00000 0.00001 2.07948 R9 2.07989 0.00000 0.00001 0.00001 0.00001 2.07990 R10 2.85287 0.00001 0.00000 0.00000 0.00001 2.85287 R11 2.51954 0.00000 0.00000 0.00001 0.00001 2.51955 R12 2.06285 0.00000 0.00001 0.00000 0.00001 2.06285 R13 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R14 2.05367 0.00001 0.00000 0.00001 0.00001 2.05368 R15 2.06285 0.00000 0.00001 0.00000 0.00001 2.06285 A1 2.03203 0.00001 -0.00001 0.00005 0.00004 2.03208 A2 2.13554 0.00000 0.00000 -0.00003 -0.00003 2.13551 A3 2.11550 0.00000 0.00000 -0.00002 -0.00001 2.11549 A4 1.90878 0.00000 0.00000 -0.00003 -0.00003 1.90876 A5 1.88722 0.00000 0.00001 -0.00001 -0.00001 1.88721 A6 2.05007 0.00001 0.00002 0.00001 0.00003 2.05010 A7 1.82757 0.00000 -0.00002 0.00001 -0.00002 1.82755 A8 1.90195 0.00000 -0.00001 0.00002 0.00001 1.90196 A9 1.87514 0.00000 0.00000 0.00000 0.00000 1.87514 A10 1.88722 0.00000 0.00001 -0.00001 -0.00001 1.88721 A11 1.90878 0.00000 0.00000 -0.00003 -0.00003 1.90876 A12 2.05007 0.00001 0.00002 0.00001 0.00003 2.05010 A13 1.82757 0.00000 -0.00002 0.00001 -0.00002 1.82755 A14 1.87514 0.00000 0.00000 0.00000 0.00000 1.87514 A15 1.90195 0.00000 -0.00001 0.00002 0.00001 1.90196 A16 2.22362 0.00000 0.00002 -0.00004 -0.00002 2.22360 A17 1.99272 0.00001 0.00000 0.00004 0.00004 1.99276 A18 2.06667 0.00000 -0.00002 0.00000 -0.00002 2.06665 A19 2.13554 0.00000 0.00000 -0.00003 -0.00003 2.13551 A20 2.11550 0.00000 0.00000 -0.00002 -0.00001 2.11549 A21 2.03203 0.00001 -0.00001 0.00005 0.00004 2.03208 A22 2.22362 0.00000 0.00002 -0.00004 -0.00002 2.22360 A23 2.06667 0.00000 -0.00002 0.00000 -0.00002 2.06665 A24 1.99272 0.00001 0.00000 0.00004 0.00004 1.99276 D1 -0.04006 0.00000 0.00000 -0.00001 -0.00001 -0.04008 D2 3.12314 0.00000 -0.00003 -0.00009 -0.00012 3.12302 D3 3.11795 0.00000 0.00002 0.00007 0.00009 3.11804 D4 -0.00203 0.00000 -0.00001 0.00000 -0.00001 -0.00204 D5 1.26255 0.00000 -0.00014 0.00012 -0.00003 1.26252 D6 -3.04014 0.00000 -0.00016 0.00010 -0.00006 -3.04021 D7 -0.86157 0.00000 -0.00016 0.00012 -0.00004 -0.86162 D8 -0.71794 0.00000 -0.00012 0.00013 0.00001 -0.71793 D9 1.26255 0.00000 -0.00014 0.00012 -0.00003 1.26252 D10 -2.84206 0.00000 -0.00014 0.00013 -0.00001 -2.84207 D11 -2.84206 0.00000 -0.00014 0.00013 -0.00001 -2.84207 D12 -0.86157 0.00000 -0.00016 0.00012 -0.00004 -0.86162 D13 1.31700 0.00000 -0.00015 0.00013 -0.00002 1.31697 D14 -0.02551 0.00000 -0.00001 -0.00022 -0.00023 -0.02574 D15 3.09525 0.00000 0.00002 -0.00015 -0.00013 3.09512 D16 2.15647 0.00000 0.00000 -0.00023 -0.00023 2.15623 D17 -1.00596 0.00000 0.00003 -0.00016 -0.00013 -1.00609 D18 -2.15586 0.00000 -0.00003 -0.00021 -0.00025 -2.15611 D19 0.96490 0.00000 -0.00001 -0.00014 -0.00015 0.96475 D20 -0.02551 0.00000 -0.00001 -0.00022 -0.00023 -0.02574 D21 3.09525 0.00000 0.00002 -0.00015 -0.00013 3.09512 D22 -2.15586 0.00000 -0.00003 -0.00021 -0.00025 -2.15611 D23 0.96490 0.00000 -0.00001 -0.00014 -0.00015 0.96475 D24 2.15647 0.00000 0.00000 -0.00023 -0.00023 2.15623 D25 -1.00596 0.00000 0.00003 -0.00016 -0.00013 -1.00609 D26 -0.04006 0.00000 0.00000 -0.00001 -0.00001 -0.04008 D27 3.11795 0.00000 0.00002 0.00007 0.00009 3.11804 D28 3.12314 0.00000 -0.00003 -0.00009 -0.00012 3.12302 D29 -0.00203 0.00000 -0.00001 0.00000 -0.00001 -0.00204 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000682 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-4.806529D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0863 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3333 -DE/DX = 0.0 ! ! R4 R(4,5) 1.5355 -DE/DX = 0.0 ! ! R5 R(4,6) 1.1006 -DE/DX = 0.0 ! ! R6 R(4,7) 1.1004 -DE/DX = 0.0 ! ! R7 R(4,15) 1.5097 -DE/DX = 0.0 ! ! R8 R(5,8) 1.1004 -DE/DX = 0.0 ! ! R9 R(5,9) 1.1006 -DE/DX = 0.0 ! ! R10 R(5,10) 1.5097 -DE/DX = 0.0 ! ! R11 R(10,11) 1.3333 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0863 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0868 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4268 -DE/DX = 0.0 ! ! A2 A(2,1,15) 122.3576 -DE/DX = 0.0 ! ! A3 A(3,1,15) 121.2093 -DE/DX = 0.0 ! ! A4 A(5,4,6) 109.3652 -DE/DX = 0.0 ! ! A5 A(5,4,7) 108.1297 -DE/DX = 0.0 ! ! A6 A(5,4,15) 117.4602 -DE/DX = 0.0 ! ! A7 A(6,4,7) 104.7118 -DE/DX = 0.0 ! ! A8 A(6,4,15) 108.9735 -DE/DX = 0.0 ! ! A9 A(7,4,15) 107.4379 -DE/DX = 0.0 ! ! A10 A(4,5,8) 108.1297 -DE/DX = 0.0 ! ! A11 A(4,5,9) 109.3652 -DE/DX = 0.0 ! ! A12 A(4,5,10) 117.4602 -DE/DX = 0.0 ! ! A13 A(8,5,9) 104.7118 -DE/DX = 0.0 ! ! A14 A(8,5,10) 107.4379 -DE/DX = 0.0 ! ! A15 A(9,5,10) 108.9735 -DE/DX = 0.0 ! ! A16 A(5,10,11) 127.4041 -DE/DX = 0.0 ! ! A17 A(5,10,12) 114.1744 -DE/DX = 0.0 ! ! A18 A(11,10,12) 118.4113 -DE/DX = 0.0 ! ! A19 A(10,11,13) 122.3576 -DE/DX = 0.0 ! ! A20 A(10,11,14) 121.2093 -DE/DX = 0.0 ! ! A21 A(13,11,14) 116.4268 -DE/DX = 0.0 ! ! A22 A(1,15,4) 127.4041 -DE/DX = 0.0 ! ! A23 A(1,15,16) 118.4113 -DE/DX = 0.0 ! ! A24 A(4,15,16) 114.1744 -DE/DX = 0.0 ! ! D1 D(2,1,15,4) -2.2955 -DE/DX = 0.0 ! ! D2 D(2,1,15,16) 178.9427 -DE/DX = 0.0 ! ! D3 D(3,1,15,4) 178.6455 -DE/DX = 0.0 ! ! D4 D(3,1,15,16) -0.1163 -DE/DX = 0.0 ! ! D5 D(6,4,5,8) 72.3388 -DE/DX = 0.0 ! ! D6 D(6,4,5,9) -174.1874 -DE/DX = 0.0 ! ! D7 D(6,4,5,10) -49.3645 -DE/DX = 0.0 ! ! D8 D(7,4,5,8) -41.1349 -DE/DX = 0.0 ! ! D9 D(7,4,5,9) 72.3388 -DE/DX = 0.0 ! ! D10 D(7,4,5,10) -162.8383 -DE/DX = 0.0 ! ! D11 D(15,4,5,8) -162.8383 -DE/DX = 0.0 ! ! D12 D(15,4,5,9) -49.3645 -DE/DX = 0.0 ! ! D13 D(15,4,5,10) 75.4584 -DE/DX = 0.0 ! ! D14 D(5,4,15,1) -1.4615 -DE/DX = 0.0 ! ! D15 D(5,4,15,16) 177.3447 -DE/DX = 0.0 ! ! D16 D(6,4,15,1) 123.5565 -DE/DX = 0.0 ! ! D17 D(6,4,15,16) -57.6373 -DE/DX = 0.0 ! ! D18 D(7,4,15,1) -123.5216 -DE/DX = 0.0 ! ! D19 D(7,4,15,16) 55.2847 -DE/DX = 0.0 ! ! D20 D(4,5,10,11) -1.4615 -DE/DX = 0.0 ! ! D21 D(4,5,10,12) 177.3447 -DE/DX = 0.0 ! ! D22 D(8,5,10,11) -123.5216 -DE/DX = 0.0 ! ! D23 D(8,5,10,12) 55.2847 -DE/DX = 0.0 ! ! D24 D(9,5,10,11) 123.5565 -DE/DX = 0.0 ! ! D25 D(9,5,10,12) -57.6373 -DE/DX = 0.0 ! ! D26 D(5,10,11,13) -2.2955 -DE/DX = 0.0 ! ! D27 D(5,10,11,14) 178.6455 -DE/DX = 0.0 ! ! D28 D(12,10,11,13) 178.9427 -DE/DX = 0.0 ! ! D29 D(12,10,11,14) -0.1163 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.684642 -1.009644 -0.574593 2 1 0 0.893210 -1.155819 -1.304179 3 1 0 2.514695 -1.709970 -0.614558 4 6 0 0.580531 1.020904 0.502388 5 6 0 -0.580529 1.020904 -0.502390 6 1 0 0.177887 0.968256 1.525372 7 1 0 1.079867 2.000024 0.448649 8 1 0 -1.079864 2.000024 -0.448649 9 1 0 -0.177884 0.968257 -1.525373 10 6 0 -1.643355 -0.038586 -0.338094 11 6 0 -1.684640 -1.009644 0.574589 12 1 0 -2.465739 0.038742 -1.051762 13 1 0 -0.893208 -1.155820 1.304175 14 1 0 -2.514693 -1.709971 0.614554 15 6 0 1.643357 -0.038587 0.338092 16 1 0 2.465741 0.038740 1.051759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086291 0.000000 3 H 1.086758 1.847126 0.000000 4 C 2.549916 2.845975 3.527922 0.000000 5 C 3.042916 2.748253 4.129246 1.535461 0.000000 6 H 3.254574 3.609673 4.148839 1.100631 2.165591 7 H 3.235873 3.614773 4.117426 1.100409 2.149433 8 H 4.088577 3.818940 5.168408 2.149433 1.100409 9 H 2.878382 2.389115 3.905441 2.165591 1.100631 10 C 3.474831 2.935250 4.489915 2.602806 1.509673 11 C 3.559871 3.193188 4.420288 3.042916 2.549916 12 H 4.307258 3.573966 5.296590 3.558060 2.195557 13 H 3.193188 3.161455 3.949990 2.748253 2.845975 14 H 4.420288 3.949990 5.177399 4.129246 3.527922 15 C 1.333286 2.123201 2.111941 1.509673 2.602806 16 H 2.086683 3.074129 2.415988 2.195557 3.558060 6 7 8 9 10 6 H 0.000000 7 H 1.742827 0.000000 8 H 2.557976 2.338714 0.000000 9 H 3.071419 2.557976 1.742827 0.000000 10 C 2.793413 3.491537 2.117941 2.137982 0.000000 11 C 2.878382 4.088577 3.235873 3.254574 1.333286 12 H 3.807147 4.320785 2.476090 2.514476 1.091612 13 H 2.389115 3.818940 3.614774 3.609672 2.123201 14 H 3.905441 5.168408 4.117426 4.148839 2.111941 15 C 2.137982 2.117941 3.491537 2.793413 3.355548 16 H 2.514475 2.476090 4.320785 3.807147 4.338473 11 12 13 14 15 11 C 0.000000 12 H 2.086683 0.000000 13 H 1.086291 3.074129 0.000000 14 H 1.086758 2.415988 1.847126 0.000000 15 C 3.474831 4.338473 2.935250 4.489915 0.000000 16 H 4.307258 5.361371 3.573965 5.296590 1.091612 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.685872 -1.008656 0.570969 2 1 0 -0.896010 -1.154831 1.302254 3 1 0 -2.516009 -1.708982 0.609150 4 6 0 -0.579449 1.021892 -0.503636 5 6 0 0.579449 1.021892 0.503636 6 1 0 -0.174607 0.969245 -1.525751 7 1 0 -1.078899 2.001012 -0.450969 8 1 0 1.078899 2.001012 0.450969 9 1 0 0.174607 0.969245 1.525751 10 6 0 1.642626 -0.037598 0.341624 11 6 0 1.685872 -1.008656 -0.570969 12 1 0 2.463474 0.039729 1.057058 13 1 0 0.896010 -1.154831 -1.302254 14 1 0 2.516009 -1.708982 -0.609150 15 6 0 -1.642626 -0.037598 -0.341624 16 1 0 -2.463474 0.039729 -1.057058 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2492497 2.5488302 2.1224369 ********************************************************************** 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 -- -10.18796 -10.18776 -10.18494 -10.18494 -10.17094 Alpha occ. eigenvalues -- -10.17094 -0.80862 -0.75932 -0.70730 -0.64568 Alpha occ. eigenvalues -- -0.55645 -0.51953 -0.47565 -0.46777 -0.42458 Alpha occ. eigenvalues -- -0.41809 -0.38996 -0.37872 -0.35220 -0.33626 Alpha occ. eigenvalues -- -0.32426 -0.25714 -0.23984 Alpha virt. eigenvalues -- 0.02753 0.03240 0.09557 0.12031 0.13606 Alpha virt. eigenvalues -- 0.14461 0.15850 0.17733 0.18347 0.19809 Alpha virt. eigenvalues -- 0.20044 0.20567 0.22021 0.29605 0.31104 Alpha virt. eigenvalues -- 0.36158 0.40283 0.48212 0.51688 0.53139 Alpha virt. eigenvalues -- 0.55681 0.56391 0.61230 0.61308 0.64556 Alpha virt. eigenvalues -- 0.64563 0.66017 0.67759 0.68819 0.72286 Alpha virt. eigenvalues -- 0.72335 0.78381 0.85264 0.85615 0.86482 Alpha virt. eigenvalues -- 0.87534 0.88776 0.90528 0.91689 0.93760 Alpha virt. eigenvalues -- 0.95904 0.96523 0.98104 1.01828 1.01935 Alpha virt. eigenvalues -- 1.12367 1.13659 1.21916 1.22985 1.37561 Alpha virt. eigenvalues -- 1.42955 1.46992 1.52965 1.54582 1.70047 Alpha virt. eigenvalues -- 1.70619 1.74373 1.77702 1.81475 1.89546 Alpha virt. eigenvalues -- 1.94163 1.96084 1.96851 1.99789 2.11576 Alpha virt. eigenvalues -- 2.13203 2.13440 2.17751 2.26173 2.30780 Alpha virt. eigenvalues -- 2.35162 2.38321 2.42118 2.46622 2.47401 Alpha virt. eigenvalues -- 2.51249 2.57564 2.76801 2.84236 2.88180 Alpha virt. eigenvalues -- 2.94388 4.11399 4.12772 4.20702 4.26035 Alpha virt. eigenvalues -- 4.39723 4.56206 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999901 0.366619 0.364866 -0.045890 -0.007071 0.000549 2 H 0.366619 0.563407 -0.043907 -0.014577 0.005087 0.000098 3 H 0.364866 -0.043907 0.573702 0.005727 -0.000076 -0.000160 4 C -0.045890 -0.014577 0.005727 5.036165 0.367221 0.361747 5 C -0.007071 0.005087 -0.000076 0.367221 5.036165 -0.037966 6 H 0.000549 0.000098 -0.000160 0.361747 -0.037966 0.601825 7 H 0.000631 0.000110 -0.000165 0.364161 -0.032135 -0.039381 8 H 0.000205 0.000020 -0.000001 -0.032135 0.364161 -0.002230 9 H 0.004567 0.000542 -0.000096 -0.037966 0.361747 0.006194 10 C -0.002072 0.002677 0.000055 -0.038027 0.390103 -0.006318 11 C -0.002273 0.002261 0.000043 -0.007071 -0.045890 0.004567 12 H -0.000049 0.000046 0.000000 0.004455 -0.053629 0.000079 13 H 0.002261 -0.000127 0.000031 0.005087 -0.014577 0.000542 14 H 0.000043 0.000031 -0.000001 -0.000076 0.005727 -0.000096 15 C 0.697884 -0.030908 -0.025221 0.390103 -0.038027 -0.038521 16 H -0.048565 0.006096 -0.009350 -0.053629 0.004455 -0.000834 7 8 9 10 11 12 1 C 0.000631 0.000205 0.004567 -0.002072 -0.002273 -0.000049 2 H 0.000110 0.000020 0.000542 0.002677 0.002261 0.000046 3 H -0.000165 -0.000001 -0.000096 0.000055 0.000043 0.000000 4 C 0.364161 -0.032135 -0.037966 -0.038027 -0.007071 0.004455 5 C -0.032135 0.364161 0.361747 0.390103 -0.045890 -0.053629 6 H -0.039381 -0.002230 0.006194 -0.006318 0.004567 0.000079 7 H 0.601966 -0.005718 -0.002230 0.004445 0.000205 -0.000146 8 H -0.005718 0.601966 -0.039381 -0.035923 0.000631 -0.001569 9 H -0.002230 -0.039381 0.601825 -0.038521 0.000549 -0.000834 10 C 0.004445 -0.035923 -0.038521 4.774237 0.697884 0.366639 11 C 0.000205 0.000631 0.000549 0.697884 4.999901 -0.048565 12 H -0.000146 -0.001569 -0.000834 0.366639 -0.048565 0.615135 13 H 0.000020 0.000110 0.000098 -0.030908 0.366619 0.006096 14 H -0.000001 -0.000165 -0.000160 -0.025221 0.364866 -0.009350 15 C -0.035923 0.004445 -0.006318 -0.001478 -0.002072 -0.000038 16 H -0.001569 -0.000146 0.000079 -0.000038 -0.000049 0.000003 13 14 15 16 1 C 0.002261 0.000043 0.697884 -0.048565 2 H -0.000127 0.000031 -0.030908 0.006096 3 H 0.000031 -0.000001 -0.025221 -0.009350 4 C 0.005087 -0.000076 0.390103 -0.053629 5 C -0.014577 0.005727 -0.038027 0.004455 6 H 0.000542 -0.000096 -0.038521 -0.000834 7 H 0.000020 -0.000001 -0.035923 -0.001569 8 H 0.000110 -0.000165 0.004445 -0.000146 9 H 0.000098 -0.000160 -0.006318 0.000079 10 C -0.030908 -0.025221 -0.001478 -0.000038 11 C 0.366619 0.364866 -0.002072 -0.000049 12 H 0.006096 -0.009350 -0.000038 0.000003 13 H 0.563407 -0.043907 0.002677 0.000046 14 H -0.043907 0.573702 0.000055 0.000000 15 C 0.002677 0.000055 4.774237 0.366639 16 H 0.000046 0.000000 0.366639 0.615135 Mulliken atomic charges: 1 1 C -0.331607 2 H 0.142525 3 H 0.134552 4 C -0.305295 5 C -0.305295 6 H 0.149904 7 H 0.145730 8 H 0.145730 9 H 0.149904 10 C -0.057534 11 C -0.331607 12 H 0.121726 13 H 0.142525 14 H 0.134552 15 C -0.057534 16 H 0.121726 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.054531 4 C -0.009661 5 C -0.009661 10 C 0.064192 11 C -0.054531 15 C 0.064192 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 663.4925 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.5507 Z= 0.0000 Tot= 0.5507 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8791 YY= -37.5284 ZZ= -37.6958 XY= 0.0000 XZ= 1.8695 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1780 YY= 0.1727 ZZ= 0.0053 XY= 0.0000 XZ= 1.8695 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.5673 ZZZ= 0.0000 XYY= 0.0000 XXY= -3.9674 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.1531 YYZ= 0.0000 XYZ= 2.6580 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -519.6875 YYYY= -246.6991 ZZZZ= -132.4115 XXXY= 0.0000 XXXZ= 15.8994 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 4.2446 ZZZY= 0.0000 XXYY= -119.7772 XXZZ= -112.4821 YYZZ= -64.1323 XXYZ= 0.0000 YYXZ= -3.4039 ZZXY= 0.0000 N-N= 2.220930301422D+02 E-N=-9.862302840718D+02 KE= 2.322130730304D+02 1|1|UNPC-CHWS-268|FOpt|RB3LYP|6-31G(d)|C6H10|JL5810|08-Mar-2013|0||# o pt freq b3lyp/6-31g(d) temperature=0.001||1-5 hexadiene gauche DFT 6-3 1G optimisation frequency T=0K||0,1|C,1.6846420051,-1.0096441397,-0.57 45930704|H,0.8932099355,-1.1558188495,-1.30417893|H,2.5146948709,-1.70 99704804,-0.6145583846|C,0.5805311678,1.020903519,0.5023884542|C,-0.58 05289553,1.020904195,-0.5023900642|H,0.177886658,0.9682555953,1.525371 5679|H,1.079866898,2.0000235864,0.4486486808|H,-1.079864363,2.00002437 01,-0.4486493418|H,-0.1778844614,0.9682571466,-1.5253732336|C,-1.64335 51319,-0.0385856717,-0.3380942144|C,-1.6846403196,-1.0096443239,0.5745 893163|H,-2.4657394869,0.038741848,-1.0517616636|H,-0.8932081653,-1.15 58201649,1.304174856|H,-2.5146933525,-1.7099705106,0.6145538514|C,1.64 33569891,-0.0385865474,0.3380915932|H,2.4657413015,0.0387399377,1.0517 592028||Version=EM64W-G09RevC.01|State=1-A|HF=-234.6078751|RMSD=9.776e -009|RMSF=6.656e-006|Dipole=0.,0.2166761,0.|Quadrupole=-0.1263737,0.12 84212,-0.0020475,-0.0000007,1.3902266,-0.0000002|PG=C01 [X(C6H10)]||@ ... IT IS NO ONE DREAME THAT CAN PLEASE THESE ALL ... -- BEN JONSON Job cpu time: 0 days 0 hours 1 minutes 9.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 08 15:04:45 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1,112=-1000/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: H:\3rdyearlabsmod3\1_5_hexadiene_gauche\1_5_hexadiene_gauche_DFT_6_31G_opt_freq_0K.chk ---------------------------------------------------------- 1-5 hexadiene gauche DFT 6-31G optimisation frequency T=0K ---------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.6846420051,-1.0096441397,-0.5745930704 H,0,0.8932099355,-1.1558188495,-1.30417893 H,0,2.5146948709,-1.7099704804,-0.6145583846 C,0,0.5805311678,1.020903519,0.5023884542 C,0,-0.5805289553,1.020904195,-0.5023900642 H,0,0.177886658,0.9682555953,1.5253715679 H,0,1.079866898,2.0000235864,0.4486486808 H,0,-1.079864363,2.0000243701,-0.4486493418 H,0,-0.1778844614,0.9682571466,-1.5253732336 C,0,-1.6433551319,-0.0385856717,-0.3380942144 C,0,-1.6846403196,-1.0096443239,0.5745893163 H,0,-2.4657394869,0.038741848,-1.0517616636 H,0,-0.8932081653,-1.1558201649,1.304174856 H,0,-2.5146933525,-1.7099705106,0.6145538514 C,0,1.6433569891,-0.0385865474,0.3380915932 H,0,2.4657413015,0.0387399377,1.0517592028 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0863 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0868 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.3333 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.5355 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.1006 calculate D2E/DX2 analytically ! ! R6 R(4,7) 1.1004 calculate D2E/DX2 analytically ! ! R7 R(4,15) 1.5097 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.1004 calculate D2E/DX2 analytically ! ! R9 R(5,9) 1.1006 calculate D2E/DX2 analytically ! ! R10 R(5,10) 1.5097 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.3333 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.0916 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0863 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.0868 calculate D2E/DX2 analytically ! ! R15 R(15,16) 1.0916 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.4268 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 122.3576 calculate D2E/DX2 analytically ! ! A3 A(3,1,15) 121.2093 calculate D2E/DX2 analytically ! ! A4 A(5,4,6) 109.3652 calculate D2E/DX2 analytically ! ! A5 A(5,4,7) 108.1297 calculate D2E/DX2 analytically ! ! A6 A(5,4,15) 117.4602 calculate D2E/DX2 analytically ! ! A7 A(6,4,7) 104.7118 calculate D2E/DX2 analytically ! ! A8 A(6,4,15) 108.9735 calculate D2E/DX2 analytically ! ! A9 A(7,4,15) 107.4379 calculate D2E/DX2 analytically ! ! A10 A(4,5,8) 108.1297 calculate D2E/DX2 analytically ! ! A11 A(4,5,9) 109.3652 calculate D2E/DX2 analytically ! ! A12 A(4,5,10) 117.4602 calculate D2E/DX2 analytically ! ! A13 A(8,5,9) 104.7118 calculate D2E/DX2 analytically ! ! A14 A(8,5,10) 107.4379 calculate D2E/DX2 analytically ! ! A15 A(9,5,10) 108.9735 calculate D2E/DX2 analytically ! ! A16 A(5,10,11) 127.4041 calculate D2E/DX2 analytically ! ! A17 A(5,10,12) 114.1744 calculate D2E/DX2 analytically ! ! A18 A(11,10,12) 118.4113 calculate D2E/DX2 analytically ! ! A19 A(10,11,13) 122.3576 calculate D2E/DX2 analytically ! ! A20 A(10,11,14) 121.2093 calculate D2E/DX2 analytically ! ! A21 A(13,11,14) 116.4268 calculate D2E/DX2 analytically ! ! A22 A(1,15,4) 127.4041 calculate D2E/DX2 analytically ! ! A23 A(1,15,16) 118.4113 calculate D2E/DX2 analytically ! ! A24 A(4,15,16) 114.1744 calculate D2E/DX2 analytically ! ! D1 D(2,1,15,4) -2.2955 calculate D2E/DX2 analytically ! ! D2 D(2,1,15,16) 178.9427 calculate D2E/DX2 analytically ! ! D3 D(3,1,15,4) 178.6455 calculate D2E/DX2 analytically ! ! D4 D(3,1,15,16) -0.1163 calculate D2E/DX2 analytically ! ! D5 D(6,4,5,8) 72.3388 calculate D2E/DX2 analytically ! ! D6 D(6,4,5,9) -174.1874 calculate D2E/DX2 analytically ! ! D7 D(6,4,5,10) -49.3645 calculate D2E/DX2 analytically ! ! D8 D(7,4,5,8) -41.1349 calculate D2E/DX2 analytically ! ! D9 D(7,4,5,9) 72.3388 calculate D2E/DX2 analytically ! ! D10 D(7,4,5,10) -162.8383 calculate D2E/DX2 analytically ! ! D11 D(15,4,5,8) -162.8383 calculate D2E/DX2 analytically ! ! D12 D(15,4,5,9) -49.3645 calculate D2E/DX2 analytically ! ! D13 D(15,4,5,10) 75.4584 calculate D2E/DX2 analytically ! ! D14 D(5,4,15,1) -1.4615 calculate D2E/DX2 analytically ! ! D15 D(5,4,15,16) 177.3447 calculate D2E/DX2 analytically ! ! D16 D(6,4,15,1) 123.5565 calculate D2E/DX2 analytically ! ! D17 D(6,4,15,16) -57.6373 calculate D2E/DX2 analytically ! ! D18 D(7,4,15,1) -123.5216 calculate D2E/DX2 analytically ! ! D19 D(7,4,15,16) 55.2847 calculate D2E/DX2 analytically ! ! D20 D(4,5,10,11) -1.4615 calculate D2E/DX2 analytically ! ! D21 D(4,5,10,12) 177.3447 calculate D2E/DX2 analytically ! ! D22 D(8,5,10,11) -123.5216 calculate D2E/DX2 analytically ! ! D23 D(8,5,10,12) 55.2847 calculate D2E/DX2 analytically ! ! D24 D(9,5,10,11) 123.5565 calculate D2E/DX2 analytically ! ! D25 D(9,5,10,12) -57.6373 calculate D2E/DX2 analytically ! ! D26 D(5,10,11,13) -2.2955 calculate D2E/DX2 analytically ! ! D27 D(5,10,11,14) 178.6455 calculate D2E/DX2 analytically ! ! D28 D(12,10,11,13) 178.9427 calculate D2E/DX2 analytically ! ! D29 D(12,10,11,14) -0.1163 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.684642 -1.009644 -0.574593 2 1 0 0.893210 -1.155819 -1.304179 3 1 0 2.514695 -1.709970 -0.614558 4 6 0 0.580531 1.020904 0.502388 5 6 0 -0.580529 1.020904 -0.502390 6 1 0 0.177887 0.968256 1.525372 7 1 0 1.079867 2.000024 0.448649 8 1 0 -1.079864 2.000024 -0.448649 9 1 0 -0.177884 0.968257 -1.525373 10 6 0 -1.643355 -0.038586 -0.338094 11 6 0 -1.684640 -1.009644 0.574589 12 1 0 -2.465739 0.038742 -1.051762 13 1 0 -0.893208 -1.155820 1.304175 14 1 0 -2.514693 -1.709971 0.614554 15 6 0 1.643357 -0.038587 0.338092 16 1 0 2.465741 0.038740 1.051759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086291 0.000000 3 H 1.086758 1.847126 0.000000 4 C 2.549916 2.845975 3.527922 0.000000 5 C 3.042916 2.748253 4.129246 1.535461 0.000000 6 H 3.254574 3.609673 4.148839 1.100631 2.165591 7 H 3.235873 3.614773 4.117426 1.100409 2.149433 8 H 4.088577 3.818940 5.168408 2.149433 1.100409 9 H 2.878382 2.389115 3.905441 2.165591 1.100631 10 C 3.474831 2.935250 4.489915 2.602806 1.509673 11 C 3.559871 3.193188 4.420288 3.042916 2.549916 12 H 4.307258 3.573966 5.296590 3.558060 2.195557 13 H 3.193188 3.161455 3.949990 2.748253 2.845975 14 H 4.420288 3.949990 5.177399 4.129246 3.527922 15 C 1.333286 2.123201 2.111941 1.509673 2.602806 16 H 2.086683 3.074129 2.415988 2.195557 3.558060 6 7 8 9 10 6 H 0.000000 7 H 1.742827 0.000000 8 H 2.557976 2.338714 0.000000 9 H 3.071419 2.557976 1.742827 0.000000 10 C 2.793413 3.491537 2.117941 2.137982 0.000000 11 C 2.878382 4.088577 3.235873 3.254574 1.333286 12 H 3.807147 4.320785 2.476090 2.514476 1.091612 13 H 2.389115 3.818940 3.614774 3.609672 2.123201 14 H 3.905441 5.168408 4.117426 4.148839 2.111941 15 C 2.137982 2.117941 3.491537 2.793413 3.355548 16 H 2.514475 2.476090 4.320785 3.807147 4.338473 11 12 13 14 15 11 C 0.000000 12 H 2.086683 0.000000 13 H 1.086291 3.074129 0.000000 14 H 1.086758 2.415988 1.847126 0.000000 15 C 3.474831 4.338473 2.935250 4.489915 0.000000 16 H 4.307258 5.361371 3.573965 5.296590 1.091612 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.685872 -1.008656 0.570969 2 1 0 -0.896010 -1.154831 1.302254 3 1 0 -2.516009 -1.708982 0.609150 4 6 0 -0.579449 1.021892 -0.503636 5 6 0 0.579449 1.021892 0.503636 6 1 0 -0.174607 0.969245 -1.525751 7 1 0 -1.078899 2.001012 -0.450969 8 1 0 1.078899 2.001012 0.450969 9 1 0 0.174607 0.969245 1.525751 10 6 0 1.642626 -0.037598 0.341624 11 6 0 1.685872 -1.008656 -0.570969 12 1 0 2.463474 0.039729 1.057058 13 1 0 0.896010 -1.154831 -1.302254 14 1 0 2.516009 -1.708982 -0.609150 15 6 0 -1.642626 -0.037598 -0.341624 16 1 0 -2.463474 0.039729 -1.057058 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2492497 2.5488302 2.1224369 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.0930301422 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: H:\3rdyearlabsmod3\1_5_hexadiene_gauche\1_5_hexadiene_gauche_DFT_6_31G_opt_freq_0K.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758297. SCF Done: E(RB3LYP) = -234.607875097 A.U. after 1 cycles Convg = 0.4888D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.71D+01 4.06D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.60D+00 5.91D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.33D-02 3.23D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.46D-05 9.44D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.86D-08 3.17D-05. 15 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.12D-11 6.00D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D-14 1.83D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 59.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18796 -10.18776 -10.18494 -10.18494 -10.17094 Alpha occ. eigenvalues -- -10.17094 -0.80862 -0.75932 -0.70730 -0.64568 Alpha occ. eigenvalues -- -0.55645 -0.51953 -0.47565 -0.46777 -0.42458 Alpha occ. eigenvalues -- -0.41809 -0.38996 -0.37872 -0.35220 -0.33626 Alpha occ. eigenvalues -- -0.32426 -0.25714 -0.23984 Alpha virt. eigenvalues -- 0.02753 0.03240 0.09557 0.12031 0.13606 Alpha virt. eigenvalues -- 0.14461 0.15850 0.17733 0.18347 0.19809 Alpha virt. eigenvalues -- 0.20044 0.20567 0.22021 0.29605 0.31104 Alpha virt. eigenvalues -- 0.36158 0.40283 0.48212 0.51688 0.53139 Alpha virt. eigenvalues -- 0.55681 0.56391 0.61230 0.61308 0.64556 Alpha virt. eigenvalues -- 0.64563 0.66017 0.67759 0.68819 0.72286 Alpha virt. eigenvalues -- 0.72335 0.78381 0.85264 0.85615 0.86482 Alpha virt. eigenvalues -- 0.87534 0.88776 0.90528 0.91689 0.93760 Alpha virt. eigenvalues -- 0.95904 0.96523 0.98104 1.01828 1.01935 Alpha virt. eigenvalues -- 1.12367 1.13659 1.21916 1.22985 1.37561 Alpha virt. eigenvalues -- 1.42955 1.46992 1.52965 1.54582 1.70047 Alpha virt. eigenvalues -- 1.70619 1.74373 1.77702 1.81475 1.89546 Alpha virt. eigenvalues -- 1.94163 1.96084 1.96851 1.99789 2.11576 Alpha virt. eigenvalues -- 2.13203 2.13440 2.17751 2.26173 2.30780 Alpha virt. eigenvalues -- 2.35162 2.38321 2.42118 2.46622 2.47401 Alpha virt. eigenvalues -- 2.51249 2.57564 2.76801 2.84236 2.88180 Alpha virt. eigenvalues -- 2.94388 4.11399 4.12772 4.20702 4.26035 Alpha virt. eigenvalues -- 4.39723 4.56206 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999901 0.366619 0.364866 -0.045890 -0.007071 0.000549 2 H 0.366619 0.563407 -0.043907 -0.014577 0.005087 0.000098 3 H 0.364866 -0.043907 0.573702 0.005727 -0.000076 -0.000160 4 C -0.045890 -0.014577 0.005727 5.036164 0.367221 0.361747 5 C -0.007071 0.005087 -0.000076 0.367221 5.036164 -0.037966 6 H 0.000549 0.000098 -0.000160 0.361747 -0.037966 0.601825 7 H 0.000631 0.000110 -0.000165 0.364161 -0.032135 -0.039381 8 H 0.000205 0.000020 -0.000001 -0.032135 0.364161 -0.002230 9 H 0.004567 0.000542 -0.000096 -0.037966 0.361747 0.006194 10 C -0.002072 0.002677 0.000055 -0.038027 0.390103 -0.006318 11 C -0.002273 0.002261 0.000043 -0.007071 -0.045890 0.004567 12 H -0.000049 0.000046 0.000000 0.004455 -0.053629 0.000079 13 H 0.002261 -0.000127 0.000031 0.005087 -0.014577 0.000542 14 H 0.000043 0.000031 -0.000001 -0.000076 0.005727 -0.000096 15 C 0.697883 -0.030908 -0.025222 0.390103 -0.038027 -0.038521 16 H -0.048565 0.006096 -0.009350 -0.053629 0.004455 -0.000834 7 8 9 10 11 12 1 C 0.000631 0.000205 0.004567 -0.002072 -0.002273 -0.000049 2 H 0.000110 0.000020 0.000542 0.002677 0.002261 0.000046 3 H -0.000165 -0.000001 -0.000096 0.000055 0.000043 0.000000 4 C 0.364161 -0.032135 -0.037966 -0.038027 -0.007071 0.004455 5 C -0.032135 0.364161 0.361747 0.390103 -0.045890 -0.053629 6 H -0.039381 -0.002230 0.006194 -0.006318 0.004567 0.000079 7 H 0.601966 -0.005718 -0.002230 0.004445 0.000205 -0.000146 8 H -0.005718 0.601966 -0.039381 -0.035923 0.000631 -0.001569 9 H -0.002230 -0.039381 0.601825 -0.038521 0.000549 -0.000834 10 C 0.004445 -0.035923 -0.038521 4.774237 0.697883 0.366639 11 C 0.000205 0.000631 0.000549 0.697883 4.999901 -0.048565 12 H -0.000146 -0.001569 -0.000834 0.366639 -0.048565 0.615135 13 H 0.000020 0.000110 0.000098 -0.030908 0.366619 0.006096 14 H -0.000001 -0.000165 -0.000160 -0.025222 0.364866 -0.009350 15 C -0.035923 0.004445 -0.006318 -0.001478 -0.002072 -0.000038 16 H -0.001569 -0.000146 0.000079 -0.000038 -0.000049 0.000003 13 14 15 16 1 C 0.002261 0.000043 0.697883 -0.048565 2 H -0.000127 0.000031 -0.030908 0.006096 3 H 0.000031 -0.000001 -0.025222 -0.009350 4 C 0.005087 -0.000076 0.390103 -0.053629 5 C -0.014577 0.005727 -0.038027 0.004455 6 H 0.000542 -0.000096 -0.038521 -0.000834 7 H 0.000020 -0.000001 -0.035923 -0.001569 8 H 0.000110 -0.000165 0.004445 -0.000146 9 H 0.000098 -0.000160 -0.006318 0.000079 10 C -0.030908 -0.025222 -0.001478 -0.000038 11 C 0.366619 0.364866 -0.002072 -0.000049 12 H 0.006096 -0.009350 -0.000038 0.000003 13 H 0.563407 -0.043907 0.002677 0.000046 14 H -0.043907 0.573702 0.000055 0.000000 15 C 0.002677 0.000055 4.774237 0.366639 16 H 0.000046 0.000000 0.366639 0.615135 Mulliken atomic charges: 1 1 C -0.331607 2 H 0.142525 3 H 0.134552 4 C -0.305295 5 C -0.305295 6 H 0.149904 7 H 0.145729 8 H 0.145729 9 H 0.149904 10 C -0.057535 11 C -0.331607 12 H 0.121726 13 H 0.142525 14 H 0.134552 15 C -0.057535 16 H 0.121726 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.054531 4 C -0.009661 5 C -0.009661 10 C 0.064192 11 C -0.054531 15 C 0.064192 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.112728 2 H 0.033796 3 H 0.015124 4 C 0.091317 5 C 0.091317 6 H -0.035287 7 H -0.049780 8 H -0.049780 9 H -0.035287 10 C 0.081499 11 C -0.112728 12 H -0.023941 13 H 0.033796 14 H 0.015124 15 C 0.081499 16 H -0.023941 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.063808 2 H 0.000000 3 H 0.000000 4 C 0.006250 5 C 0.006250 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.057559 11 C -0.063808 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.057559 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 663.4925 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.5507 Z= 0.0000 Tot= 0.5507 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8791 YY= -37.5284 ZZ= -37.6958 XY= 0.0000 XZ= 1.8695 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1780 YY= 0.1727 ZZ= 0.0053 XY= 0.0000 XZ= 1.8695 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.5672 ZZZ= 0.0000 XYY= 0.0000 XXY= -3.9674 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.1531 YYZ= 0.0000 XYZ= 2.6580 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -519.6875 YYYY= -246.6991 ZZZZ= -132.4115 XXXY= 0.0000 XXXZ= 15.8994 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 4.2446 ZZZY= 0.0000 XXYY= -119.7772 XXZZ= -112.4821 YYZZ= -64.1323 XXYZ= 0.0000 YYXZ= -3.4039 ZZXY= 0.0000 N-N= 2.220930301422D+02 E-N=-9.862302838002D+02 KE= 2.322130732845D+02 Exact polarizability: 59.832 0.000 64.187 3.352 0.000 55.617 Approx polarizability: 72.561 0.000 95.937 4.495 0.000 88.815 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -24.6527 -11.0127 -0.0008 -0.0007 -0.0007 7.5565 Low frequencies --- 93.1153 139.1194 145.6783 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 93.0978 139.0918 145.6644 Red. masses -- 2.5548 1.7485 2.3715 Frc consts -- 0.0130 0.0199 0.0296 IR Inten -- 0.0063 0.3165 0.0362 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.12 0.14 0.08 -0.04 -0.02 -0.15 -0.02 -0.05 2 1 -0.30 0.26 0.32 0.26 -0.20 -0.25 -0.05 -0.23 -0.19 3 1 -0.17 0.12 0.12 0.03 0.03 0.10 -0.26 0.12 0.00 4 6 0.02 -0.07 -0.02 -0.01 -0.01 -0.06 0.00 -0.07 -0.01 5 6 -0.02 -0.07 0.02 -0.01 0.01 -0.06 0.00 -0.07 0.01 6 1 0.06 -0.09 -0.01 -0.04 -0.15 -0.07 0.01 -0.21 0.00 7 1 0.03 -0.06 -0.06 0.07 0.03 -0.16 0.11 -0.01 -0.11 8 1 -0.03 -0.06 0.06 0.07 -0.03 -0.16 -0.11 -0.01 0.11 9 1 -0.06 -0.09 0.01 -0.04 0.15 -0.07 -0.01 -0.21 0.00 10 6 -0.01 -0.06 0.04 -0.08 -0.08 0.09 0.14 0.09 -0.06 11 6 0.16 0.12 -0.14 0.08 0.04 -0.02 0.15 -0.02 0.05 12 1 -0.13 -0.19 0.20 -0.25 -0.24 0.31 0.25 0.30 -0.21 13 1 0.30 0.26 -0.32 0.26 0.20 -0.25 0.05 -0.23 0.19 14 1 0.17 0.12 -0.12 0.03 -0.03 0.10 0.26 0.12 0.00 15 6 0.01 -0.06 -0.04 -0.08 0.08 0.09 -0.14 0.09 0.06 16 1 0.13 -0.19 -0.20 -0.25 0.24 0.31 -0.25 0.30 0.21 4 5 6 A A A Frequencies -- 260.9586 278.1653 486.1823 Red. masses -- 1.9350 2.5117 2.2138 Frc consts -- 0.0776 0.1145 0.3083 IR Inten -- 0.4599 0.3416 0.0944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.06 -0.03 0.14 0.12 0.03 0.04 0.07 -0.02 2 1 -0.21 -0.04 0.09 0.20 0.32 0.00 0.24 0.29 -0.20 3 1 -0.09 -0.09 -0.18 0.28 -0.03 0.13 0.13 -0.01 0.29 4 6 -0.09 0.07 0.11 -0.12 0.11 0.00 -0.06 -0.08 0.02 5 6 0.09 0.07 -0.11 -0.12 -0.11 0.00 0.06 -0.08 -0.02 6 1 -0.27 0.31 0.02 -0.15 0.29 -0.02 -0.13 0.16 -0.02 7 1 -0.17 0.02 0.38 -0.11 0.10 0.22 -0.03 -0.07 0.27 8 1 0.17 0.02 -0.38 -0.11 -0.10 0.22 0.03 -0.07 -0.27 9 1 0.27 0.31 -0.02 -0.15 -0.29 -0.02 0.13 0.16 0.02 10 6 0.02 -0.03 -0.01 -0.04 -0.05 -0.06 0.14 -0.03 0.12 11 6 0.11 -0.06 0.03 0.14 -0.12 0.03 -0.04 0.07 0.02 12 1 -0.07 -0.05 0.10 -0.05 0.10 -0.06 0.19 0.02 0.06 13 1 0.21 -0.04 -0.09 0.20 -0.32 0.00 -0.24 0.29 0.20 14 1 0.09 -0.09 0.18 0.28 0.03 0.13 -0.13 -0.01 -0.29 15 6 -0.02 -0.03 0.01 -0.04 0.05 -0.06 -0.14 -0.03 -0.12 16 1 0.07 -0.05 -0.10 -0.05 -0.10 -0.06 -0.19 0.02 -0.06 7 8 9 A A A Frequencies -- 527.1779 566.9665 624.1747 Red. masses -- 1.2399 1.3020 1.9484 Frc consts -- 0.2030 0.2466 0.4472 IR Inten -- 7.4613 7.4643 1.3575 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.03 0.02 -0.01 -0.02 0.00 0.04 -0.02 2 1 -0.07 0.23 0.11 -0.10 0.25 0.15 0.24 0.12 -0.26 3 1 0.23 -0.24 -0.19 0.26 -0.31 -0.22 -0.04 0.12 0.38 4 6 0.00 -0.02 0.05 -0.03 0.00 0.01 0.03 -0.10 0.11 5 6 0.00 0.02 0.05 0.03 0.00 -0.01 0.03 0.10 0.11 6 1 0.12 -0.33 0.11 -0.04 -0.24 0.02 0.23 -0.09 0.19 7 1 0.13 0.06 -0.26 0.11 0.08 -0.18 -0.04 -0.12 -0.05 8 1 0.13 -0.06 -0.26 -0.11 0.08 0.18 -0.04 0.12 -0.05 9 1 0.12 0.33 0.11 0.04 -0.24 -0.02 0.23 0.09 0.19 10 6 -0.06 -0.05 0.02 0.09 0.04 -0.04 -0.05 0.06 -0.11 11 6 0.02 0.00 -0.03 -0.02 -0.01 0.02 0.00 -0.04 -0.02 12 1 0.09 0.11 -0.17 -0.08 -0.17 0.18 -0.12 -0.16 0.00 13 1 -0.07 -0.23 0.11 0.10 0.25 -0.15 0.24 -0.12 -0.26 14 1 0.23 0.24 -0.19 -0.26 -0.31 0.22 -0.04 -0.12 0.38 15 6 -0.06 0.05 0.02 -0.09 0.04 0.04 -0.05 -0.06 -0.11 16 1 0.09 -0.11 -0.17 0.08 -0.17 -0.18 -0.12 0.16 0.00 10 11 12 A A A Frequencies -- 800.8083 872.2163 929.6884 Red. masses -- 3.1214 1.9074 1.3457 Frc consts -- 1.1794 0.8549 0.6853 IR Inten -- 0.4899 0.0823 54.1740 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.08 0.05 -0.05 -0.06 0.02 0.05 -0.08 -0.07 2 1 0.07 -0.03 -0.06 0.08 0.22 -0.06 -0.23 0.29 0.31 3 1 -0.06 -0.06 0.29 0.19 -0.34 0.18 -0.23 0.28 0.34 4 6 -0.06 0.20 -0.13 0.14 0.00 -0.05 0.01 0.02 0.00 5 6 0.06 0.20 0.13 0.14 0.00 -0.05 0.01 -0.02 0.00 6 1 0.11 0.01 -0.06 -0.09 0.23 -0.14 0.03 0.00 0.01 7 1 -0.16 0.16 -0.40 0.18 0.01 0.31 0.04 0.04 -0.01 8 1 0.16 0.16 0.40 0.18 -0.01 0.31 0.04 -0.04 -0.01 9 1 -0.11 0.01 0.06 -0.09 -0.23 -0.14 0.03 0.00 0.01 10 6 0.10 -0.11 0.05 -0.11 0.02 0.01 -0.02 -0.01 0.02 11 6 0.05 -0.08 -0.05 -0.05 0.06 0.02 0.05 0.08 -0.07 12 1 0.21 -0.17 -0.07 -0.02 0.01 -0.09 -0.02 0.03 0.00 13 1 -0.07 -0.03 0.06 0.08 -0.22 -0.06 -0.23 -0.29 0.31 14 1 0.06 -0.06 -0.29 0.19 0.34 0.18 -0.23 -0.28 0.34 15 6 -0.10 -0.11 -0.05 -0.11 -0.02 0.01 -0.02 0.01 0.02 16 1 -0.21 -0.17 0.07 -0.02 -0.01 -0.09 -0.02 -0.03 0.00 13 14 15 A A A Frequencies -- 933.5977 963.4719 1001.5062 Red. masses -- 1.3413 1.9489 1.5155 Frc consts -- 0.6888 1.0659 0.8956 IR Inten -- 20.3208 0.7909 0.0212 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.07 0.08 -0.03 -0.04 0.05 -0.05 -0.02 -0.01 2 1 0.23 -0.28 -0.31 0.06 -0.18 -0.07 0.20 0.13 -0.24 3 1 0.24 -0.31 -0.31 -0.04 -0.03 0.10 0.01 -0.07 0.35 4 6 0.01 0.00 -0.01 0.00 0.17 -0.01 0.01 0.04 0.13 5 6 -0.01 0.00 0.01 0.00 -0.17 -0.01 -0.01 0.04 -0.13 6 1 0.02 0.03 0.00 0.36 -0.06 0.14 0.02 -0.26 0.14 7 1 -0.01 -0.01 0.02 0.24 0.30 -0.25 0.02 0.05 -0.19 8 1 0.01 -0.01 -0.02 0.24 -0.30 -0.25 -0.02 0.05 0.19 9 1 -0.02 0.03 0.00 0.36 0.06 0.14 -0.02 -0.26 -0.14 10 6 -0.02 -0.02 0.02 -0.02 0.07 -0.05 -0.04 -0.02 0.00 11 6 0.06 0.07 -0.08 -0.03 0.04 0.05 0.05 -0.02 0.01 12 1 0.01 0.01 -0.01 -0.13 0.15 0.07 -0.22 0.17 0.19 13 1 -0.23 -0.28 0.31 0.06 0.18 -0.07 -0.20 0.13 0.24 14 1 -0.24 -0.31 0.31 -0.04 0.03 0.10 -0.01 -0.07 -0.35 15 6 0.02 -0.02 -0.02 -0.02 -0.07 -0.05 0.04 -0.02 0.00 16 1 -0.01 0.01 0.01 -0.13 -0.15 0.07 0.22 0.17 -0.19 16 17 18 A A A Frequencies -- 1013.2723 1039.1724 1045.0770 Red. masses -- 1.7031 1.0764 1.1712 Frc consts -- 1.0303 0.6849 0.7537 IR Inten -- 0.1507 15.8072 6.4122 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 2 1 0.01 -0.25 -0.04 -0.16 0.19 0.22 -0.14 0.22 0.18 3 1 -0.15 0.29 -0.16 0.12 -0.15 -0.17 0.11 -0.13 -0.12 4 6 -0.15 -0.02 0.03 0.00 0.00 0.00 -0.02 0.00 0.03 5 6 0.15 -0.02 -0.03 0.00 0.00 0.00 0.02 0.00 -0.03 6 1 -0.24 -0.34 0.00 0.07 0.03 0.02 -0.01 -0.10 0.04 7 1 -0.13 0.01 -0.25 -0.04 -0.02 -0.01 -0.06 -0.01 -0.11 8 1 0.13 0.01 0.25 -0.04 0.02 -0.01 0.06 -0.01 0.11 9 1 0.24 -0.34 0.00 0.07 -0.03 0.02 0.01 -0.10 -0.04 10 6 -0.03 -0.01 0.03 0.02 0.03 -0.04 -0.04 -0.04 0.04 11 6 -0.05 0.07 0.01 0.00 0.00 0.01 0.00 0.01 0.00 12 1 -0.01 -0.15 0.03 -0.29 -0.32 0.36 0.25 0.38 -0.34 13 1 -0.01 -0.25 0.04 -0.16 -0.19 0.22 0.14 0.22 -0.18 14 1 0.15 0.29 0.16 0.12 0.15 -0.17 -0.11 -0.13 0.12 15 6 0.03 -0.01 -0.03 0.02 -0.03 -0.04 0.04 -0.04 -0.04 16 1 0.01 -0.15 -0.03 -0.29 0.32 0.36 -0.25 0.38 0.34 19 20 21 A A A Frequencies -- 1101.7046 1139.1183 1225.2984 Red. masses -- 1.5175 1.6231 1.1520 Frc consts -- 1.0852 1.2409 1.0190 IR Inten -- 2.1528 3.2430 1.4832 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.02 0.04 0.01 0.03 -0.02 -0.02 0.00 2 1 -0.13 -0.27 0.17 -0.08 -0.21 0.11 0.02 0.06 -0.02 3 1 -0.08 0.20 -0.31 -0.07 0.13 -0.12 0.04 -0.08 0.04 4 6 0.05 -0.05 0.00 0.05 0.04 0.11 -0.01 -0.01 -0.04 5 6 0.05 0.05 0.00 -0.05 0.04 -0.11 -0.01 0.01 -0.04 6 1 0.16 0.16 0.04 0.26 -0.04 0.20 0.48 0.31 0.13 7 1 0.07 -0.05 0.14 0.39 0.21 0.06 -0.32 -0.16 -0.09 8 1 0.07 0.05 0.14 -0.39 0.21 -0.06 -0.32 0.16 -0.09 9 1 0.16 -0.16 0.04 -0.26 -0.04 -0.20 0.48 -0.31 0.13 10 6 -0.10 0.01 -0.03 0.06 -0.04 0.06 0.00 -0.04 0.05 11 6 0.07 -0.04 0.02 -0.04 0.01 -0.03 -0.02 0.02 0.00 12 1 -0.20 0.31 0.05 0.18 -0.16 -0.07 0.06 0.03 -0.03 13 1 -0.13 0.27 0.17 0.08 -0.21 -0.11 0.02 -0.06 -0.02 14 1 -0.08 -0.20 -0.31 0.07 0.13 0.12 0.04 0.08 0.04 15 6 -0.10 -0.01 -0.03 -0.06 -0.04 -0.06 0.00 0.04 0.05 16 1 -0.20 -0.31 0.05 -0.18 -0.16 0.07 0.06 -0.03 -0.03 22 23 24 A A A Frequencies -- 1286.6634 1343.1133 1347.9179 Red. masses -- 1.1774 1.2456 1.2583 Frc consts -- 1.1485 1.3239 1.3470 IR Inten -- 1.2194 2.3165 0.0652 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 -0.04 0.03 -0.06 0.04 -0.03 0.06 2 1 -0.03 -0.06 0.06 0.09 0.24 -0.17 -0.09 -0.24 0.17 3 1 -0.01 0.04 -0.10 -0.01 0.01 -0.01 0.01 0.00 0.01 4 6 0.03 0.00 0.05 0.01 0.00 0.01 0.01 0.01 -0.02 5 6 -0.03 0.00 -0.05 0.01 0.00 0.01 -0.01 0.01 0.02 6 1 0.30 0.11 0.15 -0.03 -0.05 0.00 -0.20 -0.02 -0.11 7 1 -0.49 -0.26 -0.16 0.00 -0.01 0.04 0.07 0.04 0.01 8 1 0.49 -0.26 0.16 0.00 0.01 0.04 -0.07 0.04 -0.01 9 1 -0.30 0.11 -0.15 -0.03 0.05 0.00 0.20 -0.02 0.11 10 6 0.06 0.00 -0.01 0.05 0.00 0.04 0.05 0.00 0.05 11 6 -0.03 0.01 -0.01 -0.04 -0.03 -0.06 -0.04 -0.03 -0.06 12 1 -0.04 0.06 0.10 -0.22 0.50 0.30 -0.19 0.47 0.28 13 1 0.03 -0.06 -0.06 0.09 -0.24 -0.17 0.09 -0.24 -0.17 14 1 0.01 0.04 0.10 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 15 6 -0.06 0.00 0.01 0.05 0.00 0.04 -0.05 0.00 -0.05 16 1 0.04 0.06 -0.10 -0.22 -0.50 0.30 0.19 0.47 -0.28 25 26 27 A A A Frequencies -- 1403.5517 1411.4627 1468.4024 Red. masses -- 1.4299 1.7207 1.2274 Frc consts -- 1.6597 2.0197 1.5592 IR Inten -- 7.2740 2.8086 0.4242 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 0.02 -0.01 -0.01 0.01 -0.02 2 1 -0.04 -0.09 0.05 0.01 0.03 -0.02 -0.20 -0.31 0.14 3 1 0.02 -0.01 0.02 -0.03 0.06 -0.08 0.19 -0.23 0.36 4 6 0.10 0.08 0.04 0.16 0.05 0.04 -0.01 -0.04 0.02 5 6 0.10 -0.08 0.04 -0.16 0.05 -0.04 -0.01 0.04 0.02 6 1 -0.25 -0.11 -0.09 -0.51 -0.22 -0.21 -0.09 0.18 -0.03 7 1 -0.51 -0.21 -0.27 -0.19 -0.13 0.00 0.12 0.04 -0.16 8 1 -0.51 0.21 -0.27 0.19 -0.13 0.00 0.12 -0.04 -0.16 9 1 -0.25 0.11 -0.09 0.51 -0.22 0.21 -0.09 -0.18 -0.03 10 6 -0.04 0.00 -0.02 0.03 -0.03 0.01 0.03 -0.06 -0.04 11 6 0.01 -0.01 0.00 -0.01 0.02 0.01 -0.01 -0.01 -0.02 12 1 -0.06 0.07 0.00 0.12 -0.16 -0.08 -0.09 0.15 0.07 13 1 -0.04 0.09 0.05 -0.01 0.03 0.02 -0.20 0.31 0.14 14 1 0.02 0.01 0.02 0.03 0.06 0.08 0.19 0.23 0.36 15 6 -0.04 0.00 -0.02 -0.03 -0.03 -0.01 0.03 0.06 -0.04 16 1 -0.06 -0.07 0.00 -0.12 -0.16 0.08 -0.09 -0.15 0.07 28 29 30 A A A Frequencies -- 1474.9054 1505.0665 1508.9548 Red. masses -- 1.1553 1.1034 1.0717 Frc consts -- 1.4807 1.4727 1.4377 IR Inten -- 1.3733 4.5048 12.2844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 2 1 -0.22 -0.34 0.15 -0.03 -0.05 0.02 0.10 0.16 -0.06 3 1 0.20 -0.23 0.38 0.03 -0.04 0.06 -0.09 0.09 -0.15 4 6 0.00 0.00 0.01 0.01 -0.04 0.05 0.01 -0.02 0.04 5 6 0.00 0.00 -0.01 -0.01 -0.04 -0.05 0.01 0.02 0.04 6 1 0.00 -0.12 0.02 -0.19 0.45 -0.08 -0.17 0.42 -0.07 7 1 -0.10 -0.06 0.07 0.11 0.05 -0.47 0.13 0.09 -0.43 8 1 0.10 -0.06 -0.07 -0.11 0.05 0.47 0.13 -0.09 -0.43 9 1 0.00 -0.12 -0.02 0.19 0.45 0.08 -0.17 -0.42 -0.07 10 6 -0.02 0.06 0.04 -0.01 0.02 0.01 -0.01 0.02 0.01 11 6 0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.01 0.01 12 1 0.09 -0.15 -0.07 0.03 -0.06 -0.03 0.02 -0.03 -0.01 13 1 0.22 -0.34 -0.15 0.03 -0.05 -0.02 0.10 -0.16 -0.06 14 1 -0.20 -0.23 -0.38 -0.03 -0.04 -0.06 -0.09 -0.09 -0.15 15 6 0.02 0.06 -0.04 0.01 0.02 -0.01 -0.01 -0.02 0.01 16 1 -0.09 -0.15 0.07 -0.03 -0.06 0.03 0.02 0.03 -0.01 31 32 33 A A A Frequencies -- 1733.5938 1736.5936 3012.2234 Red. masses -- 4.4241 4.3548 1.0635 Frc consts -- 7.8337 7.7377 5.6855 IR Inten -- 10.7345 10.6009 18.4556 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.19 -0.17 -0.02 -0.19 0.17 0.00 0.00 0.00 2 1 -0.28 -0.24 0.01 0.26 0.24 -0.01 0.00 0.00 0.00 3 1 0.24 -0.01 0.20 -0.24 0.01 -0.19 0.00 0.00 0.00 4 6 0.01 0.03 -0.01 -0.01 -0.02 0.02 0.01 -0.04 0.02 5 6 0.01 -0.03 -0.01 0.01 -0.02 -0.02 0.01 0.04 0.02 6 1 0.05 0.12 0.00 -0.05 -0.12 0.01 0.13 -0.03 -0.31 7 1 0.06 0.06 -0.09 -0.13 -0.08 0.02 -0.28 0.55 0.05 8 1 0.06 -0.06 -0.09 0.13 -0.08 -0.02 -0.28 -0.55 0.05 9 1 0.05 -0.12 0.00 0.05 -0.12 -0.01 0.13 0.03 -0.31 10 6 -0.05 0.23 0.18 -0.05 0.22 0.18 0.00 0.00 0.00 11 6 0.02 -0.19 -0.17 0.02 -0.19 -0.17 0.00 0.00 0.00 12 1 0.21 -0.19 -0.02 0.21 -0.20 -0.03 0.02 0.00 0.02 13 1 -0.28 0.24 0.01 -0.26 0.24 0.01 0.00 0.00 0.00 14 1 0.24 0.01 0.20 0.24 0.01 0.19 0.00 0.00 0.00 15 6 -0.05 -0.23 0.18 0.05 0.22 -0.18 0.00 0.00 0.00 16 1 0.21 0.19 -0.02 -0.21 -0.20 0.03 0.02 0.00 0.02 34 35 36 A A A Frequencies -- 3018.4085 3036.6031 3042.6681 Red. masses -- 1.0634 1.0968 1.0978 Frc consts -- 5.7084 5.9585 5.9882 IR Inten -- 20.6641 31.1660 41.8288 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.02 -0.04 0.03 -0.05 -0.03 0.03 -0.03 -0.05 5 6 -0.01 0.02 0.04 -0.03 -0.05 0.03 0.03 0.03 -0.05 6 1 -0.23 0.04 0.57 -0.12 0.01 0.31 -0.23 0.03 0.58 7 1 0.16 -0.30 -0.03 -0.28 0.55 0.03 -0.15 0.30 0.01 8 1 -0.16 -0.30 0.03 0.28 0.55 -0.03 -0.15 -0.30 0.01 9 1 0.23 0.04 -0.57 0.12 0.01 -0.31 -0.23 -0.03 0.58 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 0.01 0.03 -0.01 0.00 -0.01 -0.01 0.00 0.00 13 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.03 0.01 -0.03 0.01 0.00 0.01 -0.01 0.00 0.00 37 38 39 A A A Frequencies -- 3135.4093 3136.1547 3169.7194 Red. masses -- 1.0849 1.0849 1.0639 Frc consts -- 6.2840 6.2870 6.2981 IR Inten -- 56.2752 1.3750 7.1058 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.04 0.03 2 1 -0.04 0.00 -0.03 -0.04 0.00 -0.03 -0.35 0.06 -0.31 3 1 0.11 0.09 0.00 0.11 0.09 0.00 0.39 0.32 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 -0.02 0.01 0.00 -0.03 0.00 0.00 0.00 7 1 -0.01 0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 0.00 8 1 -0.01 -0.02 0.00 0.01 0.03 0.00 0.00 0.01 0.00 9 1 0.01 0.00 -0.02 -0.01 0.00 0.03 0.00 0.00 0.00 10 6 0.04 0.01 0.04 -0.04 -0.01 -0.04 -0.01 -0.01 -0.01 11 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.04 0.03 12 1 -0.52 -0.05 -0.45 0.52 0.05 0.45 0.10 0.01 0.09 13 1 -0.04 0.00 -0.03 0.04 0.00 0.03 -0.35 -0.06 -0.31 14 1 0.11 -0.09 0.00 -0.11 0.09 0.00 0.39 -0.32 -0.01 15 6 0.04 -0.01 0.04 0.04 -0.01 0.04 -0.01 0.01 -0.01 16 1 -0.52 0.05 -0.45 -0.52 0.05 -0.45 0.10 -0.01 0.09 40 41 42 A A A Frequencies -- 3169.9534 3245.0663 3245.5442 Red. masses -- 1.0639 1.1158 1.1155 Frc consts -- 6.2985 6.9227 6.9228 IR Inten -- 5.9368 35.8175 4.1429 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.03 -0.06 -0.02 -0.03 0.06 0.02 0.03 2 1 0.35 -0.05 0.32 0.38 -0.07 0.35 -0.38 0.07 -0.35 3 1 -0.39 -0.32 0.01 0.36 0.30 -0.02 -0.36 -0.30 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 7 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 10 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.04 0.03 -0.06 0.02 -0.03 -0.06 0.02 -0.03 12 1 0.10 0.01 0.09 0.04 0.00 0.04 0.05 0.00 0.04 13 1 -0.35 -0.05 -0.32 0.38 0.07 0.35 0.38 0.07 0.35 14 1 0.39 -0.32 -0.01 0.36 -0.30 -0.02 0.36 -0.30 -0.02 15 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.10 0.01 -0.09 0.04 0.00 0.04 -0.05 0.00 -0.04 ------------------- - Thermochemistry - ------------------- Temperature 0.001 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 343.80936 708.06646 850.31558 X 0.99996 0.00000 0.00920 Y 0.00000 1.00000 0.00000 Z -0.00920 0.00000 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25192 0.12232 0.10186 Rotational constants (GHZ): 5.24925 2.54883 2.12244 Zero-point vibrational energy 374541.1 (Joules/Mol) 89.51748 (Kcal/Mol) Vibrational temperatures: 133.95 200.12 209.58 375.46 400.22 (Kelvin) 699.51 758.49 815.74 898.05 1152.18 1254.92 1337.61 1343.24 1386.22 1440.94 1457.87 1495.14 1503.63 1585.11 1638.94 1762.93 1851.22 1932.44 1939.35 2019.40 2030.78 2112.70 2122.06 2165.45 2171.05 2494.25 2498.57 4333.91 4342.81 4368.99 4377.72 4511.15 4512.22 4560.51 4560.85 4668.92 4669.61 Zero-point correction= 0.142655 (Hartree/Particle) Thermal correction to Energy= 0.142655 Thermal correction to Enthalpy= 0.142655 Thermal correction to Gibbs Free Energy= 0.142655 Sum of electronic and zero-point Energies= -234.465220 Sum of electronic and thermal Energies= -234.465220 Sum of electronic and thermal Enthalpies= -234.465220 Sum of electronic and thermal Free Energies= -234.465220 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.517 5.962 -34.240 Electronic 0.000 0.000 0.000 Translational 0.000 2.981 -23.494 Rotational 0.000 2.981 -10.746 Vibrational 89.517 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot -Inf -Inf Total V=0 -9.220110 -21.230087 Vib (Bot) -Inf -Inf Vib (V=0) 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.602158D-06 -6.220290 -14.322746 Rotational 0.100041D-02 -2.999820 -6.907341 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003543 -0.000004841 -0.000016354 2 1 -0.000011322 0.000002299 -0.000001185 3 1 0.000002335 -0.000002670 -0.000007685 4 6 0.000010822 -0.000004448 -0.000004754 5 6 -0.000010825 -0.000004444 0.000004758 6 1 0.000003068 0.000001232 0.000001162 7 1 0.000004109 0.000003338 -0.000003276 8 1 -0.000004109 0.000003342 0.000003277 9 1 -0.000003070 0.000001230 -0.000001160 10 6 -0.000006250 0.000009270 0.000004750 11 6 0.000003547 -0.000004842 0.000016347 12 1 -0.000009042 -0.000004189 0.000009885 13 1 0.000011320 0.000002300 0.000001188 14 1 -0.000002337 -0.000002667 0.000007689 15 6 0.000006256 0.000009280 -0.000004759 16 1 0.000009041 -0.000004192 -0.000009883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016354 RMS 0.000006662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014137 RMS 0.000003746 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00184 0.00284 0.00716 0.01848 0.01997 Eigenvalues --- 0.02958 0.03134 0.03729 0.03881 0.03956 Eigenvalues --- 0.04295 0.04461 0.04533 0.08389 0.08617 Eigenvalues --- 0.10808 0.10809 0.11204 0.11315 0.11867 Eigenvalues --- 0.13201 0.13579 0.13791 0.17649 0.17677 Eigenvalues --- 0.22481 0.23795 0.28485 0.30996 0.32089 Eigenvalues --- 0.32170 0.32943 0.33638 0.34637 0.34957 Eigenvalues --- 0.35049 0.36192 0.36265 0.36801 0.37283 Eigenvalues --- 0.64189 0.64253 Angle between quadratic step and forces= 75.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041107 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R2 2.05367 0.00001 0.00000 0.00001 0.00001 2.05369 R3 2.51954 0.00000 0.00000 0.00002 0.00002 2.51956 R4 2.90160 0.00001 0.00000 0.00006 0.00006 2.90166 R5 2.07989 0.00000 0.00000 0.00002 0.00002 2.07991 R6 2.07947 0.00000 0.00000 0.00001 0.00001 2.07948 R7 2.85287 0.00001 0.00000 0.00001 0.00001 2.85288 R8 2.07947 0.00000 0.00000 0.00001 0.00001 2.07948 R9 2.07989 0.00000 0.00000 0.00002 0.00002 2.07991 R10 2.85287 0.00001 0.00000 0.00001 0.00001 2.85288 R11 2.51954 0.00000 0.00000 0.00002 0.00002 2.51956 R12 2.06285 0.00000 0.00000 0.00001 0.00001 2.06286 R13 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R14 2.05367 0.00001 0.00000 0.00001 0.00001 2.05369 R15 2.06285 0.00000 0.00000 0.00001 0.00001 2.06286 A1 2.03203 0.00001 0.00000 0.00007 0.00007 2.03210 A2 2.13554 0.00000 0.00000 -0.00005 -0.00005 2.13549 A3 2.11550 0.00000 0.00000 -0.00002 -0.00002 2.11548 A4 1.90878 0.00000 0.00000 -0.00005 -0.00005 1.90874 A5 1.88722 0.00000 0.00000 -0.00001 -0.00001 1.88721 A6 2.05007 0.00001 0.00000 0.00004 0.00004 2.05011 A7 1.82757 0.00000 0.00000 -0.00001 -0.00001 1.82756 A8 1.90195 0.00000 0.00000 0.00002 0.00002 1.90196 A9 1.87514 0.00000 0.00000 0.00000 0.00000 1.87515 A10 1.88722 0.00000 0.00000 -0.00001 -0.00001 1.88721 A11 1.90878 0.00000 0.00000 -0.00005 -0.00005 1.90874 A12 2.05007 0.00001 0.00000 0.00004 0.00004 2.05011 A13 1.82757 0.00000 0.00000 -0.00001 -0.00001 1.82756 A14 1.87514 0.00000 0.00000 0.00000 0.00000 1.87515 A15 1.90195 0.00000 0.00000 0.00002 0.00002 1.90196 A16 2.22362 0.00000 0.00000 -0.00003 -0.00003 2.22359 A17 1.99272 0.00001 0.00000 0.00004 0.00004 1.99276 A18 2.06667 0.00000 0.00000 -0.00001 -0.00001 2.06665 A19 2.13554 0.00000 0.00000 -0.00005 -0.00005 2.13549 A20 2.11550 0.00000 0.00000 -0.00002 -0.00002 2.11548 A21 2.03203 0.00001 0.00000 0.00007 0.00007 2.03210 A22 2.22362 0.00000 0.00000 -0.00003 -0.00003 2.22359 A23 2.06667 0.00000 0.00000 -0.00001 -0.00001 2.06665 A24 1.99272 0.00001 0.00000 0.00004 0.00004 1.99276 D1 -0.04006 0.00000 0.00000 0.00002 0.00002 -0.04005 D2 3.12314 0.00000 0.00000 -0.00010 -0.00010 3.12304 D3 3.11795 0.00000 0.00000 0.00010 0.00010 3.11805 D4 -0.00203 0.00000 0.00000 -0.00001 -0.00001 -0.00204 D5 1.26255 0.00000 0.00000 0.00016 0.00016 1.26271 D6 -3.04014 0.00000 0.00000 0.00012 0.00012 -3.04002 D7 -0.86157 0.00000 0.00000 0.00014 0.00014 -0.86144 D8 -0.71794 0.00000 0.00000 0.00020 0.00020 -0.71774 D9 1.26255 0.00000 0.00000 0.00016 0.00016 1.26271 D10 -2.84206 0.00000 0.00000 0.00017 0.00017 -2.84189 D11 -2.84206 0.00000 0.00000 0.00017 0.00017 -2.84189 D12 -0.86157 0.00000 0.00000 0.00014 0.00014 -0.86144 D13 1.31700 0.00000 0.00000 0.00015 0.00015 1.31715 D14 -0.02551 0.00000 0.00000 -0.00057 -0.00057 -0.02608 D15 3.09525 0.00000 0.00000 -0.00046 -0.00046 3.09479 D16 2.15647 0.00000 0.00000 -0.00059 -0.00059 2.15588 D17 -1.00596 0.00000 0.00000 -0.00048 -0.00048 -1.00644 D18 -2.15586 0.00000 0.00000 -0.00059 -0.00059 -2.15645 D19 0.96490 0.00000 0.00000 -0.00048 -0.00048 0.96442 D20 -0.02551 0.00000 0.00000 -0.00057 -0.00057 -0.02608 D21 3.09525 0.00000 0.00000 -0.00046 -0.00046 3.09479 D22 -2.15586 0.00000 0.00000 -0.00059 -0.00059 -2.15645 D23 0.96490 0.00000 0.00000 -0.00048 -0.00048 0.96442 D24 2.15647 0.00000 0.00000 -0.00059 -0.00059 2.15588 D25 -1.00596 0.00000 0.00000 -0.00048 -0.00048 -1.00644 D26 -0.04006 0.00000 0.00000 0.00002 0.00002 -0.04005 D27 3.11795 0.00000 0.00000 0.00010 0.00010 3.11805 D28 3.12314 0.00000 0.00000 -0.00010 -0.00010 3.12304 D29 -0.00203 0.00000 0.00000 -0.00001 -0.00001 -0.00204 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001294 0.001800 YES RMS Displacement 0.000411 0.001200 YES Predicted change in Energy=-7.333084D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0863 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3333 -DE/DX = 0.0 ! ! R4 R(4,5) 1.5355 -DE/DX = 0.0 ! ! R5 R(4,6) 1.1006 -DE/DX = 0.0 ! ! R6 R(4,7) 1.1004 -DE/DX = 0.0 ! ! R7 R(4,15) 1.5097 -DE/DX = 0.0 ! ! R8 R(5,8) 1.1004 -DE/DX = 0.0 ! ! R9 R(5,9) 1.1006 -DE/DX = 0.0 ! ! R10 R(5,10) 1.5097 -DE/DX = 0.0 ! ! R11 R(10,11) 1.3333 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0863 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0868 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4268 -DE/DX = 0.0 ! ! A2 A(2,1,15) 122.3576 -DE/DX = 0.0 ! ! A3 A(3,1,15) 121.2093 -DE/DX = 0.0 ! ! A4 A(5,4,6) 109.3652 -DE/DX = 0.0 ! ! A5 A(5,4,7) 108.1297 -DE/DX = 0.0 ! ! A6 A(5,4,15) 117.4602 -DE/DX = 0.0 ! ! A7 A(6,4,7) 104.7118 -DE/DX = 0.0 ! ! A8 A(6,4,15) 108.9735 -DE/DX = 0.0 ! ! A9 A(7,4,15) 107.4379 -DE/DX = 0.0 ! ! A10 A(4,5,8) 108.1297 -DE/DX = 0.0 ! ! A11 A(4,5,9) 109.3652 -DE/DX = 0.0 ! ! A12 A(4,5,10) 117.4602 -DE/DX = 0.0 ! ! A13 A(8,5,9) 104.7118 -DE/DX = 0.0 ! ! A14 A(8,5,10) 107.4379 -DE/DX = 0.0 ! ! A15 A(9,5,10) 108.9735 -DE/DX = 0.0 ! ! A16 A(5,10,11) 127.4041 -DE/DX = 0.0 ! ! A17 A(5,10,12) 114.1744 -DE/DX = 0.0 ! ! A18 A(11,10,12) 118.4113 -DE/DX = 0.0 ! ! A19 A(10,11,13) 122.3576 -DE/DX = 0.0 ! ! A20 A(10,11,14) 121.2093 -DE/DX = 0.0 ! ! A21 A(13,11,14) 116.4268 -DE/DX = 0.0 ! ! A22 A(1,15,4) 127.4041 -DE/DX = 0.0 ! ! A23 A(1,15,16) 118.4113 -DE/DX = 0.0 ! ! A24 A(4,15,16) 114.1744 -DE/DX = 0.0 ! ! D1 D(2,1,15,4) -2.2955 -DE/DX = 0.0 ! ! D2 D(2,1,15,16) 178.9427 -DE/DX = 0.0 ! ! D3 D(3,1,15,4) 178.6455 -DE/DX = 0.0 ! ! D4 D(3,1,15,16) -0.1163 -DE/DX = 0.0 ! ! D5 D(6,4,5,8) 72.3388 -DE/DX = 0.0 ! ! D6 D(6,4,5,9) -174.1874 -DE/DX = 0.0 ! ! D7 D(6,4,5,10) -49.3645 -DE/DX = 0.0 ! ! D8 D(7,4,5,8) -41.1349 -DE/DX = 0.0 ! ! D9 D(7,4,5,9) 72.3388 -DE/DX = 0.0 ! ! D10 D(7,4,5,10) -162.8383 -DE/DX = 0.0 ! ! D11 D(15,4,5,8) -162.8383 -DE/DX = 0.0 ! ! D12 D(15,4,5,9) -49.3645 -DE/DX = 0.0 ! ! D13 D(15,4,5,10) 75.4584 -DE/DX = 0.0 ! ! D14 D(5,4,15,1) -1.4615 -DE/DX = 0.0 ! ! D15 D(5,4,15,16) 177.3447 -DE/DX = 0.0 ! ! D16 D(6,4,15,1) 123.5565 -DE/DX = 0.0 ! ! D17 D(6,4,15,16) -57.6373 -DE/DX = 0.0 ! ! D18 D(7,4,15,1) -123.5216 -DE/DX = 0.0 ! ! D19 D(7,4,15,16) 55.2847 -DE/DX = 0.0 ! ! D20 D(4,5,10,11) -1.4615 -DE/DX = 0.0 ! ! D21 D(4,5,10,12) 177.3447 -DE/DX = 0.0 ! ! D22 D(8,5,10,11) -123.5216 -DE/DX = 0.0 ! ! D23 D(8,5,10,12) 55.2847 -DE/DX = 0.0 ! ! D24 D(9,5,10,11) 123.5565 -DE/DX = 0.0 ! ! D25 D(9,5,10,12) -57.6373 -DE/DX = 0.0 ! ! D26 D(5,10,11,13) -2.2955 -DE/DX = 0.0 ! ! D27 D(5,10,11,14) 178.6455 -DE/DX = 0.0 ! ! D28 D(12,10,11,13) 178.9427 -DE/DX = 0.0 ! ! D29 D(12,10,11,14) -0.1163 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-268|Freq|RB3LYP|6-31G(d)|C6H10|JL5810|08-Mar-2013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq||1-5 hexadiene gauche DFT 6-31G optimisation frequency T=0K||0,1|C,1.68464 20051,-1.0096441397,-0.5745930704|H,0.8932099355,-1.1558188495,-1.3041 7893|H,2.5146948709,-1.7099704804,-0.6145583846|C,0.5805311678,1.02090 3519,0.5023884542|C,-0.5805289553,1.020904195,-0.5023900642|H,0.177886 658,0.9682555953,1.5253715679|H,1.079866898,2.0000235864,0.4486486808| H,-1.079864363,2.0000243701,-0.4486493418|H,-0.1778844614,0.9682571466 ,-1.5253732336|C,-1.6433551319,-0.0385856717,-0.3380942144|C,-1.684640 3196,-1.0096443239,0.5745893163|H,-2.4657394869,0.038741848,-1.0517616 636|H,-0.8932081653,-1.1558201649,1.304174856|H,-2.5146933525,-1.70997 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Job cpu time: 0 days 0 hours 1 minutes 20.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 08 15:06:05 2013.