Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3196. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Oct-2013 ****************************************** %chk=H:\Y3C Physical\DAlder\dalder_ts_guess_freezeHF.chk Default route: MaxDisk=10GB --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.05858 -1.42479 -0.50568 C 1.11643 -0.90669 0.27734 H -0.22718 -2.47779 -0.36336 H -0.0683 -1.05647 -1.53722 H 1.63099 -1.57694 0.98339 C 1.39073 0.43662 0.28803 C 0.63941 1.3371 -0.49252 H 2.11926 0.83942 1.00976 H 0.73947 2.41505 -0.30905 H 0.3587 1.06505 -1.52095 C -1.30356 0.94392 0.2471 C -1.53912 -0.45214 0.24106 H -1.12204 1.44406 1.20887 H -1.7945 1.56492 -0.51593 H -2.25392 -0.84797 -0.49917 H -1.55729 -0.97344 1.21165 Add virtual bond connecting atoms C11 and C7 Dist= 4.00D+00. Add virtual bond connecting atoms C12 and C1 Dist= 3.81D+00. The following ModRedundant input section has been read: B 1 12 F B 7 11 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4144 estimate D2E/DX2 ! ! R2 R(1,3) 1.1003 estimate D2E/DX2 ! ! R3 R(1,4) 1.1026 estimate D2E/DX2 ! ! R4 R(1,12) 2.014 Frozen ! ! R5 R(2,5) 1.1011 estimate D2E/DX2 ! ! R6 R(2,6) 1.3711 estimate D2E/DX2 ! ! R7 R(6,7) 1.4088 estimate D2E/DX2 ! ! R8 R(6,8) 1.1018 estimate D2E/DX2 ! ! R9 R(7,9) 1.098 estimate D2E/DX2 ! ! R10 R(7,10) 1.1002 estimate D2E/DX2 ! ! R11 R(7,11) 2.1158 Frozen ! ! R12 R(11,12) 1.4158 estimate D2E/DX2 ! ! R13 R(11,13) 1.0991 estimate D2E/DX2 ! ! R14 R(11,14) 1.0995 estimate D2E/DX2 ! ! R15 R(12,15) 1.1025 estimate D2E/DX2 ! ! R16 R(12,16) 1.1019 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.24 estimate D2E/DX2 ! ! A2 A(2,1,4) 118.7898 estimate D2E/DX2 ! ! A3 A(2,1,12) 102.1898 estimate D2E/DX2 ! ! A4 A(3,1,4) 114.2538 estimate D2E/DX2 ! ! A5 A(3,1,12) 102.0166 estimate D2E/DX2 ! ! A6 A(4,1,12) 95.4092 estimate D2E/DX2 ! ! A7 A(1,2,5) 118.7837 estimate D2E/DX2 ! ! A8 A(1,2,6) 120.8519 estimate D2E/DX2 ! ! A9 A(5,2,6) 119.8591 estimate D2E/DX2 ! ! A10 A(2,6,7) 121.0136 estimate D2E/DX2 ! ! A11 A(2,6,8) 119.7082 estimate D2E/DX2 ! ! A12 A(7,6,8) 118.8106 estimate D2E/DX2 ! ! A13 A(6,7,9) 119.1003 estimate D2E/DX2 ! ! A14 A(6,7,10) 119.7313 estimate D2E/DX2 ! ! A15 A(6,7,11) 100.2118 estimate D2E/DX2 ! ! A16 A(9,7,10) 114.9726 estimate D2E/DX2 ! ! A17 A(9,7,11) 101.9876 estimate D2E/DX2 ! ! A18 A(10,7,11) 92.6659 estimate D2E/DX2 ! ! A19 A(7,11,12) 109.5438 estimate D2E/DX2 ! ! A20 A(7,11,13) 93.995 estimate D2E/DX2 ! ! A21 A(7,11,14) 93.5827 estimate D2E/DX2 ! ! A22 A(12,11,13) 118.6788 estimate D2E/DX2 ! ! A23 A(12,11,14) 118.6639 estimate D2E/DX2 ! ! A24 A(13,11,14) 115.087 estimate D2E/DX2 ! ! A25 A(1,12,11) 110.2303 estimate D2E/DX2 ! ! A26 A(1,12,15) 95.2785 estimate D2E/DX2 ! ! A27 A(1,12,16) 96.3842 estimate D2E/DX2 ! ! A28 A(11,12,15) 117.6937 estimate D2E/DX2 ! ! A29 A(11,12,16) 117.7416 estimate D2E/DX2 ! ! A30 A(15,12,16) 114.2591 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 1.3475 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -170.4868 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -144.4637 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 43.702 estimate D2E/DX2 ! ! D5 D(12,1,2,5) 112.3126 estimate D2E/DX2 ! ! D6 D(12,1,2,6) -59.5217 estimate D2E/DX2 ! ! D7 D(2,1,12,11) 52.2893 estimate D2E/DX2 ! ! D8 D(2,1,12,15) 174.3933 estimate D2E/DX2 ! ! D9 D(2,1,12,16) -70.4227 estimate D2E/DX2 ! ! D10 D(3,1,12,11) 175.0348 estimate D2E/DX2 ! ! D11 D(3,1,12,15) -62.8612 estimate D2E/DX2 ! ! D12 D(3,1,12,16) 52.3227 estimate D2E/DX2 ! ! D13 D(4,1,12,11) -68.7326 estimate D2E/DX2 ! ! D14 D(4,1,12,15) 53.3714 estimate D2E/DX2 ! ! D15 D(4,1,12,16) 168.5553 estimate D2E/DX2 ! ! D16 D(1,2,6,7) -0.8243 estimate D2E/DX2 ! ! D17 D(1,2,6,8) 171.2364 estimate D2E/DX2 ! ! D18 D(5,2,6,7) -172.5715 estimate D2E/DX2 ! ! D19 D(5,2,6,8) -0.5108 estimate D2E/DX2 ! ! D20 D(2,6,7,9) 167.3893 estimate D2E/DX2 ! ! D21 D(2,6,7,10) -41.6477 estimate D2E/DX2 ! ! D22 D(2,6,7,11) 57.4028 estimate D2E/DX2 ! ! D23 D(8,6,7,9) -4.7412 estimate D2E/DX2 ! ! D24 D(8,6,7,10) 146.2218 estimate D2E/DX2 ! ! D25 D(8,6,7,11) -114.7277 estimate D2E/DX2 ! ! D26 D(6,7,11,12) -49.8114 estimate D2E/DX2 ! ! D27 D(6,7,11,13) 72.5508 estimate D2E/DX2 ! ! D28 D(6,7,11,14) -171.9669 estimate D2E/DX2 ! ! D29 D(9,7,11,12) -172.7291 estimate D2E/DX2 ! ! D30 D(9,7,11,13) -50.3669 estimate D2E/DX2 ! ! D31 D(9,7,11,14) 65.1154 estimate D2E/DX2 ! ! D32 D(10,7,11,12) 71.0425 estimate D2E/DX2 ! ! D33 D(10,7,11,13) -166.5954 estimate D2E/DX2 ! ! D34 D(10,7,11,14) -51.1131 estimate D2E/DX2 ! ! D35 D(7,11,12,1) -1.3101 estimate D2E/DX2 ! ! D36 D(7,11,12,15) -109.0178 estimate D2E/DX2 ! ! D37 D(7,11,12,16) 107.8202 estimate D2E/DX2 ! ! D38 D(13,11,12,1) -107.4773 estimate D2E/DX2 ! ! D39 D(13,11,12,15) 144.8151 estimate D2E/DX2 ! ! D40 D(13,11,12,16) 1.6531 estimate D2E/DX2 ! ! D41 D(14,11,12,1) 104.3319 estimate D2E/DX2 ! ! D42 D(14,11,12,15) -3.3758 estimate D2E/DX2 ! ! D43 D(14,11,12,16) -146.5378 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058576 -1.424788 -0.505677 2 6 0 1.116429 -0.906694 0.277339 3 1 0 -0.227175 -2.477788 -0.363361 4 1 0 -0.068297 -1.056473 -1.537216 5 1 0 1.630992 -1.576939 0.983393 6 6 0 1.390732 0.436622 0.288026 7 6 0 0.639414 1.337098 -0.492518 8 1 0 2.119258 0.839418 1.009758 9 1 0 0.739472 2.415051 -0.309051 10 1 0 0.358703 1.065049 -1.520949 11 6 0 -1.303560 0.943923 0.247104 12 6 0 -1.539124 -0.452143 0.241061 13 1 0 -1.122044 1.444062 1.208869 14 1 0 -1.794501 1.564918 -0.515929 15 1 0 -2.253923 -0.847968 -0.499170 16 1 0 -1.557289 -0.973440 1.211652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414422 0.000000 3 H 1.100326 2.164279 0.000000 4 H 1.102645 2.172238 1.850220 0.000000 5 H 2.170938 1.101143 2.465372 3.084143 0.000000 6 C 2.422695 1.371078 3.396427 2.773014 2.143756 7 C 2.822332 2.419675 3.914207 2.705814 3.413671 8 H 3.416077 2.142664 4.288946 3.855759 2.465336 9 H 3.904695 3.394104 4.987708 3.769928 4.289662 10 H 2.705576 2.774123 3.772924 2.164128 3.856235 11 C 2.834235 3.046645 3.638596 2.951484 3.938078 12 C 2.014026 2.694419 2.487926 2.385543 3.444686 13 H 3.544550 3.377064 4.318982 3.860575 4.093470 14 H 3.517434 3.900212 4.338578 3.300681 4.883977 15 H 2.383362 3.459145 2.604317 2.428575 4.221606 16 H 2.400824 2.833048 2.552045 3.127342 3.252914 6 7 8 9 10 6 C 0.000000 7 C 1.408753 0.000000 8 H 1.101768 2.166670 0.000000 9 H 2.166754 1.098023 2.475012 0.000000 10 H 2.175407 1.100218 3.091107 1.853696 0.000000 11 C 2.741941 2.115839 3.508311 2.578276 2.429774 12 C 3.062052 2.912997 3.955096 3.703434 3.001383 13 H 2.859533 2.451304 3.303222 2.590780 3.128605 14 H 3.473486 2.444666 4.262814 2.680773 2.428214 15 H 3.943775 3.625735 4.924312 4.432139 3.395509 16 H 3.395907 3.615008 4.104170 4.366866 3.910700 11 12 13 14 15 11 C 0.000000 12 C 1.415813 0.000000 13 H 1.099126 2.169378 0.000000 14 H 1.099490 2.169513 1.855191 0.000000 15 H 2.161247 1.102523 3.074402 2.456292 0.000000 16 H 2.161252 1.101875 2.456372 3.079621 1.851473 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058575 1.424788 0.505677 2 6 0 1.116429 0.906694 -0.277339 3 1 0 -0.227176 2.477788 0.363361 4 1 0 -0.068297 1.056473 1.537216 5 1 0 1.630991 1.576940 -0.983393 6 6 0 1.390732 -0.436621 -0.288026 7 6 0 0.639415 -1.337098 0.492518 8 1 0 2.119258 -0.839417 -1.009758 9 1 0 0.739473 -2.415051 0.309051 10 1 0 0.358704 -1.065049 1.520949 11 6 0 -1.303560 -0.943924 -0.247104 12 6 0 -1.539124 0.452142 -0.241061 13 1 0 -1.122043 -1.444063 -1.208869 14 1 0 -1.794500 -1.564919 0.515929 15 1 0 -2.253923 0.847967 0.499170 16 1 0 -1.557289 0.973439 -1.211652 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4117611 3.8374074 2.4432003 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.0550264944 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724285. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.609597312 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0044 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18219 -11.18161 -11.17730 -11.17682 -11.16009 Alpha occ. eigenvalues -- -11.15812 -1.09371 -1.00519 -0.96681 -0.84489 Alpha occ. eigenvalues -- -0.78763 -0.69786 -0.66477 -0.63234 -0.57783 Alpha occ. eigenvalues -- -0.55754 -0.55079 -0.51040 -0.50827 -0.47141 Alpha occ. eigenvalues -- -0.47048 -0.31588 -0.29518 Alpha virt. eigenvalues -- 0.15631 0.17521 0.25875 0.27864 0.30516 Alpha virt. eigenvalues -- 0.32159 0.32375 0.34260 0.35323 0.38887 Alpha virt. eigenvalues -- 0.38996 0.42876 0.44118 0.47455 0.51550 Alpha virt. eigenvalues -- 0.60595 0.63749 0.86066 0.89617 0.93588 Alpha virt. eigenvalues -- 0.96979 0.99073 1.01657 1.02601 1.06437 Alpha virt. eigenvalues -- 1.08050 1.08603 1.11328 1.13613 1.19402 Alpha virt. eigenvalues -- 1.22502 1.28351 1.28446 1.30188 1.30927 Alpha virt. eigenvalues -- 1.34596 1.35116 1.37513 1.40610 1.41054 Alpha virt. eigenvalues -- 1.44827 1.51489 1.55230 1.62257 1.67459 Alpha virt. eigenvalues -- 1.81391 1.90795 1.98414 2.22780 2.38828 Alpha virt. eigenvalues -- 2.80983 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.340829 0.373040 0.384990 0.392400 -0.036207 -0.103337 2 C 0.373040 5.269700 -0.043832 -0.051383 0.402726 0.497877 3 H 0.384990 -0.043832 0.483293 -0.021866 -0.002452 0.003327 4 H 0.392400 -0.051383 -0.021866 0.481754 0.001546 0.000766 5 H -0.036207 0.402726 -0.002452 0.001546 0.451984 -0.036398 6 C -0.103337 0.497877 0.003327 0.000766 -0.036398 5.253766 7 C -0.032722 -0.103992 0.000282 -0.000442 0.002151 0.378274 8 H 0.002140 -0.036669 -0.000035 0.000015 -0.001747 0.401876 9 H 0.000233 0.003210 -0.000001 -0.000042 -0.000037 -0.044351 10 H -0.000418 0.000883 -0.000037 0.005058 0.000018 -0.051752 11 C -0.027113 -0.028447 0.000936 -0.004456 -0.000004 -0.039608 12 C 0.172748 -0.050998 -0.014052 -0.026671 0.001370 -0.023686 13 H 0.001549 0.001306 -0.000025 0.000014 0.000009 -0.003288 14 H 0.001738 0.000205 -0.000020 0.000246 0.000001 0.001016 15 H -0.020606 0.001343 -0.000082 -0.001053 -0.000011 0.000169 16 H -0.021473 -0.003771 -0.000119 0.000948 0.000001 0.001254 7 8 9 10 11 12 1 C -0.032722 0.002140 0.000233 -0.000418 -0.027113 0.172748 2 C -0.103992 -0.036669 0.003210 0.000883 -0.028447 -0.050998 3 H 0.000282 -0.000035 -0.000001 -0.000037 0.000936 -0.014052 4 H -0.000442 0.000015 -0.000042 0.005058 -0.004456 -0.026671 5 H 0.002151 -0.001747 -0.000037 0.000018 -0.000004 0.001370 6 C 0.378274 0.401876 -0.044351 -0.051752 -0.039608 -0.023686 7 C 5.321026 -0.036168 0.386138 0.392332 0.171109 -0.019513 8 H -0.036168 0.452152 -0.002281 0.001501 0.001358 -0.000014 9 H 0.386138 -0.002281 0.479187 -0.021737 -0.010299 0.000603 10 H 0.392332 0.001501 -0.021737 0.475480 -0.021372 -0.003640 11 C 0.171109 0.001358 -0.010299 -0.021372 5.358636 0.329690 12 C -0.019513 -0.000014 0.000603 -0.003640 0.329690 5.381996 13 H -0.017265 -0.000025 -0.000043 0.000714 0.389984 -0.044866 14 H -0.016733 -0.000010 0.000003 -0.000822 0.385541 -0.046784 15 H 0.001494 0.000001 -0.000014 0.000172 -0.045960 0.384772 16 H 0.001339 0.000012 -0.000019 0.000013 -0.044569 0.389906 13 14 15 16 1 C 0.001549 0.001738 -0.020606 -0.021473 2 C 0.001306 0.000205 0.001343 -0.003771 3 H -0.000025 -0.000020 -0.000082 -0.000119 4 H 0.000014 0.000246 -0.001053 0.000948 5 H 0.000009 0.000001 -0.000011 0.000001 6 C -0.003288 0.001016 0.000169 0.001254 7 C -0.017265 -0.016733 0.001494 0.001339 8 H -0.000025 -0.000010 0.000001 0.000012 9 H -0.000043 0.000003 -0.000014 -0.000019 10 H 0.000714 -0.000822 0.000172 0.000013 11 C 0.389984 0.385541 -0.045960 -0.044569 12 C -0.044866 -0.046784 0.384772 0.389906 13 H 0.473965 -0.021715 0.001877 -0.003070 14 H -0.021715 0.485950 -0.002651 0.001906 15 H 0.001877 -0.002651 0.488141 -0.021762 16 H -0.003070 0.001906 -0.021762 0.478944 Mulliken charges: 1 1 C -0.427791 2 C -0.231199 3 H 0.209692 4 H 0.223167 5 H 0.217050 6 C -0.235907 7 C -0.427312 8 H 0.217893 9 H 0.209450 10 H 0.223608 11 C -0.415424 12 C -0.430861 13 H 0.220877 14 H 0.212127 15 H 0.214170 16 H 0.220459 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005068 2 C -0.014148 6 C -0.018014 7 C 0.005746 11 C 0.017580 12 C 0.003768 Electronic spatial extent (au): = 586.3685 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6111 Y= -0.1064 Z= 0.0458 Tot= 0.6219 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.4599 YY= -36.6661 ZZ= -38.0931 XY= -0.9830 XZ= -2.6054 YZ= -0.4798 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7202 YY= 2.0736 ZZ= 0.6466 XY= -0.9830 XZ= -2.6054 YZ= -0.4798 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2272 YYY= -0.3937 ZZZ= 1.0931 XYY= -0.4372 XXY= -0.0107 XXZ= -2.5380 XZZ= -1.1564 YZZ= -0.3267 YYZ= -1.8070 XYZ= -0.0910 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -392.0997 YYYY= -310.9666 ZZZZ= -102.8980 XXXY= -5.3282 XXXZ= -19.6081 YYYX= -3.8873 YYYZ= -2.8927 ZZZX= -2.5426 ZZZY= -0.6126 XXYY= -116.2236 XXZZ= -77.9959 YYZZ= -71.8239 XXYZ= -1.3284 YYXZ= -5.7034 ZZXY= 0.0036 N-N= 2.280550264944D+02 E-N=-9.939609306963D+02 KE= 2.306059041879D+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 -0.044159679 0.010639141 0.002201979 2 6 0.024949607 0.006942284 0.010137651 3 1 0.008337568 0.015176885 -0.005761378 4 1 0.003548543 -0.008469833 0.016929879 5 1 -0.009893829 0.012746236 -0.010046169 6 6 0.019177058 -0.017281596 0.010600036 7 6 -0.051522246 0.004351083 0.003867217 8 1 -0.014019073 -0.007592829 -0.010544254 9 1 0.002936226 -0.016191370 -0.006369305 10 1 0.007758210 0.005778811 0.016129013 11 6 0.039380776 0.042394011 -0.013527384 12 6 0.018596594 -0.049614578 -0.012551966 13 1 -0.009145525 -0.008009303 -0.016023918 14 1 0.001714670 -0.009837920 0.016050642 15 1 0.007180633 0.008366240 0.015920878 16 1 -0.004839534 0.010602738 -0.017012922 ------------------------------------------------------------------- Cartesian Forces: Max 0.051522246 RMS 0.018519576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034132140 RMS 0.008699966 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00839 0.01346 0.02096 0.02215 0.02363 Eigenvalues --- 0.03741 0.04600 0.04684 0.05101 0.05356 Eigenvalues --- 0.05644 0.06698 0.07068 0.07650 0.07807 Eigenvalues --- 0.08006 0.08429 0.08630 0.08703 0.10149 Eigenvalues --- 0.11468 0.15784 0.15891 0.19607 0.20061 Eigenvalues --- 0.21162 0.33391 0.33405 0.33476 0.33487 Eigenvalues --- 0.33556 0.33646 0.33658 0.33739 0.33779 Eigenvalues --- 0.33902 0.39844 0.40385 0.43595 0.49239 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.57159865D-02 EMin= 8.38862313D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03327922 RMS(Int)= 0.00080977 Iteration 2 RMS(Cart)= 0.00067993 RMS(Int)= 0.00049367 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00049367 Iteration 1 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67287 0.00664 0.00000 0.01609 0.01607 2.68894 R2 2.07931 -0.01743 0.00000 -0.04950 -0.04950 2.02981 R3 2.08370 -0.01908 0.00000 -0.05456 -0.05456 2.02914 R4 3.80596 -0.03058 0.00000 0.00000 0.00000 3.80596 R5 2.08086 -0.01882 0.00000 -0.05359 -0.05359 2.02727 R6 2.59096 -0.02224 0.00000 -0.04059 -0.04059 2.55037 R7 2.66216 0.00768 0.00000 0.01777 0.01779 2.67995 R8 2.08204 -0.01895 0.00000 -0.05406 -0.05406 2.02798 R9 2.07496 -0.01669 0.00000 -0.04706 -0.04706 2.02791 R10 2.07911 -0.01848 0.00000 -0.05247 -0.05247 2.02664 R11 3.99836 -0.03413 0.00000 0.00000 0.00000 3.99836 R12 2.67550 0.01527 0.00000 0.03200 0.03200 2.70750 R13 2.07705 -0.01918 0.00000 -0.05425 -0.05425 2.02280 R14 2.07773 -0.01746 0.00000 -0.04945 -0.04945 2.02828 R15 2.08347 -0.01835 0.00000 -0.05246 -0.05246 2.03101 R16 2.08224 -0.01992 0.00000 -0.05684 -0.05684 2.02540 A1 2.06368 -0.00199 0.00000 -0.01086 -0.01246 2.05122 A2 2.07327 -0.00103 0.00000 -0.01378 -0.01452 2.05876 A3 1.78355 0.00588 0.00000 0.03854 0.03833 1.82188 A4 1.99411 -0.00062 0.00000 -0.01949 -0.02028 1.97383 A5 1.78053 0.00164 0.00000 0.03057 0.03066 1.81119 A6 1.66520 -0.00136 0.00000 0.00653 0.00678 1.67198 A7 2.07317 0.00218 0.00000 0.00578 0.00549 2.07865 A8 2.10926 -0.00240 0.00000 -0.00459 -0.00473 2.10453 A9 2.09194 0.00002 0.00000 -0.00616 -0.00644 2.08549 A10 2.11209 -0.00133 0.00000 -0.00041 -0.00042 2.11166 A11 2.08930 -0.00025 0.00000 -0.00689 -0.00712 2.08218 A12 2.07364 0.00143 0.00000 0.00340 0.00317 2.07680 A13 2.07869 -0.00162 0.00000 -0.00851 -0.01046 2.06823 A14 2.08971 -0.00153 0.00000 -0.01751 -0.01867 2.07103 A15 1.74903 0.00694 0.00000 0.03987 0.03976 1.78878 A16 2.00665 -0.00042 0.00000 -0.01742 -0.01863 1.98802 A17 1.78002 0.00057 0.00000 0.03180 0.03185 1.81187 A18 1.61732 -0.00043 0.00000 0.01584 0.01617 1.63349 A19 1.91190 -0.00347 0.00000 -0.01584 -0.01584 1.89606 A20 1.64052 0.00383 0.00000 0.03785 0.03790 1.67842 A21 1.63333 0.00481 0.00000 0.05049 0.05059 1.68392 A22 2.07134 -0.00067 0.00000 -0.00925 -0.00946 2.06188 A23 2.07108 -0.00090 0.00000 -0.00884 -0.00924 2.06184 A24 2.00865 -0.00105 0.00000 -0.02033 -0.02228 1.98636 A25 1.92388 -0.00102 0.00000 -0.00215 -0.00224 1.92165 A26 1.66292 0.00361 0.00000 0.03945 0.03957 1.70250 A27 1.68222 0.00240 0.00000 0.03004 0.03018 1.71240 A28 2.05414 -0.00134 0.00000 -0.01160 -0.01212 2.04202 A29 2.05498 -0.00068 0.00000 -0.00983 -0.01018 2.04479 A30 1.99420 -0.00098 0.00000 -0.02005 -0.02139 1.97281 D1 0.02352 -0.00470 0.00000 -0.07446 -0.07410 -0.05058 D2 -2.97556 -0.00309 0.00000 -0.03406 -0.03352 -3.00907 D3 -2.52137 0.00193 0.00000 0.01002 0.00959 -2.51178 D4 0.76274 0.00354 0.00000 0.05042 0.05017 0.81291 D5 1.96023 0.00030 0.00000 -0.01666 -0.01664 1.94359 D6 -1.03885 0.00190 0.00000 0.02374 0.02394 -1.01491 D7 0.91262 -0.00029 0.00000 -0.01375 -0.01392 0.89870 D8 3.04374 -0.00036 0.00000 -0.00801 -0.00839 3.03535 D9 -1.22911 -0.00038 0.00000 -0.01718 -0.01717 -1.24628 D10 3.05493 0.00048 0.00000 0.00149 0.00186 3.05680 D11 -1.09714 0.00041 0.00000 0.00724 0.00739 -1.08974 D12 0.91320 0.00039 0.00000 -0.00194 -0.00138 0.91182 D13 -1.19961 -0.00021 0.00000 -0.01056 -0.01062 -1.21023 D14 0.93151 -0.00027 0.00000 -0.00481 -0.00509 0.92642 D15 2.94185 -0.00029 0.00000 -0.01399 -0.01387 2.92798 D16 -0.01439 0.00018 0.00000 -0.00390 -0.00388 -0.01827 D17 2.98864 -0.00102 0.00000 -0.03655 -0.03649 2.95215 D18 -3.01194 0.00163 0.00000 0.03596 0.03589 -2.97605 D19 -0.00892 0.00043 0.00000 0.00331 0.00328 -0.00563 D20 2.92149 0.00408 0.00000 0.04699 0.04642 2.96792 D21 -0.72689 -0.00382 0.00000 -0.05254 -0.05215 -0.77904 D22 1.00187 -0.00054 0.00000 -0.01438 -0.01466 0.98721 D23 -0.08275 0.00540 0.00000 0.08014 0.07973 -0.00302 D24 2.55205 -0.00250 0.00000 -0.01938 -0.01884 2.53321 D25 -2.00238 0.00079 0.00000 0.01878 0.01865 -1.98372 D26 -0.86937 0.00081 0.00000 0.01943 0.01950 -0.84988 D27 1.26625 0.00078 0.00000 0.02191 0.02155 1.28781 D28 -3.00139 0.00063 0.00000 0.01072 0.01129 -2.99010 D29 -3.01469 -0.00020 0.00000 0.00270 0.00234 -3.01235 D30 -0.87907 -0.00023 0.00000 0.00518 0.00440 -0.87467 D31 1.13648 -0.00038 0.00000 -0.00601 -0.00586 1.13061 D32 1.23992 0.00026 0.00000 0.01163 0.01169 1.25162 D33 -2.90764 0.00023 0.00000 0.01411 0.01375 -2.89389 D34 -0.89209 0.00008 0.00000 0.00292 0.00348 -0.88861 D35 -0.02287 0.00010 0.00000 -0.00180 -0.00183 -0.02470 D36 -1.90272 -0.00302 0.00000 -0.04357 -0.04333 -1.94605 D37 1.88182 0.00205 0.00000 0.02915 0.02898 1.91080 D38 -1.87583 -0.00202 0.00000 -0.03381 -0.03370 -1.90953 D39 2.52750 -0.00515 0.00000 -0.07557 -0.07520 2.45230 D40 0.02885 -0.00007 0.00000 -0.00286 -0.00289 0.02597 D41 1.82093 0.00334 0.00000 0.04630 0.04606 1.86700 D42 -0.05892 0.00022 0.00000 0.00453 0.00456 -0.05435 D43 -2.55757 0.00530 0.00000 0.07725 0.07687 -2.48069 Item Value Threshold Converged? Maximum Force 0.020865 0.000450 NO RMS Force 0.007276 0.000300 NO Maximum Displacement 0.124759 0.001800 NO RMS Displacement 0.033271 0.001200 NO Predicted change in Energy=-8.540073D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060523 -1.417132 -0.493334 2 6 0 1.150467 -0.905128 0.264681 3 1 0 -0.184548 -2.455779 -0.371244 4 1 0 -0.055602 -1.072979 -1.503810 5 1 0 1.653229 -1.551522 0.957700 6 6 0 1.416706 0.417890 0.277108 7 6 0 0.634324 1.327293 -0.479244 8 1 0 2.124721 0.804507 0.984862 9 1 0 0.772848 2.379146 -0.317970 10 1 0 0.382359 1.072072 -1.489952 11 6 0 -1.320443 0.958814 0.241784 12 6 0 -1.551698 -0.455133 0.235776 13 1 0 -1.188063 1.444649 1.186369 14 1 0 -1.833053 1.558590 -0.485896 15 1 0 -2.270460 -0.828984 -0.470433 16 1 0 -1.603648 -0.946399 1.186934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422924 0.000000 3 H 1.074129 2.142705 0.000000 4 H 1.073773 2.147169 1.792057 0.000000 5 H 2.158766 1.072787 2.441557 3.034491 0.000000 6 C 2.408344 1.349598 3.352961 2.749918 2.097077 7 C 2.803804 2.409052 3.872189 2.699451 3.374989 8 H 3.373671 2.095395 4.219148 3.804240 2.402897 9 H 3.866508 3.356863 4.929091 3.742954 4.225228 10 H 2.700549 2.752825 3.744145 2.189348 3.806489 11 C 2.844747 3.095190 3.650412 2.962280 3.956899 12 C 2.014026 2.739531 2.498030 2.376173 3.463351 13 H 3.545443 3.440885 4.318164 3.854605 4.135490 14 H 3.527125 3.941404 4.341183 3.334762 4.889881 15 H 2.404148 3.499848 2.647136 2.456216 4.237566 16 H 2.411297 2.904722 2.592294 3.106859 3.320538 6 7 8 9 10 6 C 0.000000 7 C 1.418169 0.000000 8 H 1.073160 2.153647 0.000000 9 H 2.148300 1.073122 2.450391 0.000000 10 H 2.149495 1.072452 3.038440 1.798461 0.000000 11 C 2.790311 2.115839 3.527766 2.590856 2.431311 12 C 3.094399 2.909809 3.957762 3.707194 3.008500 13 H 2.943776 2.471667 3.380078 2.642252 3.125337 14 H 3.527649 2.478204 4.289026 2.737195 2.480500 15 H 3.963422 3.617649 4.909561 4.424598 3.419194 16 H 3.436803 3.599215 4.123984 4.355654 3.896687 11 12 13 14 15 11 C 0.000000 12 C 1.432746 0.000000 13 H 1.070421 2.155233 0.000000 14 H 1.073321 2.157557 1.795958 0.000000 15 H 2.146161 1.074763 3.014296 2.427360 0.000000 16 H 2.145542 1.071794 2.426896 3.020920 1.790332 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177455 1.407339 0.489551 2 6 0 1.217189 0.805587 -0.273050 3 1 0 0.018802 2.462574 0.366832 4 1 0 0.038420 1.075403 1.501221 5 1 0 1.768256 1.407064 -0.969772 6 6 0 1.372634 -0.534980 -0.284440 7 6 0 0.521415 -1.375261 0.477503 8 1 0 2.042430 -0.980006 -0.995073 9 1 0 0.571321 -2.435203 0.317426 10 1 0 0.296759 -1.098616 1.489012 11 6 0 -1.399746 -0.846790 -0.234278 12 6 0 -1.512815 0.581480 -0.229648 13 1 0 -1.313057 -1.343237 -1.178644 14 1 0 -1.956578 -1.400945 0.497070 15 1 0 -2.194389 1.014673 0.479517 16 1 0 -1.528755 1.074053 -1.181414 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4931030 3.7637239 2.4142756 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5129148446 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.86D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_freezeHF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999139 0.000639 -0.002062 0.041426 Ang= 4.75 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724242. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618319571 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0028 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 -0.041282576 0.018902906 0.014662844 2 6 0.006189793 0.004929641 0.002288157 3 1 0.001392218 -0.002116534 -0.001140342 4 1 0.001033045 -0.000263139 -0.001956205 5 1 -0.000018630 -0.001024907 0.000616371 6 6 0.004775727 -0.006618676 0.002420781 7 6 -0.050224364 -0.004804685 0.015808318 8 1 0.000473223 0.001035476 0.000573729 9 1 0.002579759 0.001325723 -0.001120335 10 1 0.001356973 -0.000072173 -0.002200352 11 6 0.049628051 0.018585993 -0.018093389 12 6 0.036046087 -0.031426854 -0.017443660 13 1 -0.002818787 0.000258847 0.002637456 14 1 -0.003846092 -0.000317113 0.000304352 15 1 -0.003011285 0.001130430 0.000273637 16 1 -0.002273142 0.000475065 0.002368639 ------------------------------------------------------------------- Cartesian Forces: Max 0.050224364 RMS 0.015153962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043792532 RMS 0.006635180 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.72D-03 DEPred=-8.54D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0361D-01 Trust test= 1.02D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00831 0.01314 0.02133 0.02217 0.02364 Eigenvalues --- 0.03677 0.04528 0.04815 0.04982 0.05193 Eigenvalues --- 0.05583 0.06768 0.07175 0.07374 0.07817 Eigenvalues --- 0.08105 0.08302 0.08488 0.08739 0.10442 Eigenvalues --- 0.11578 0.15660 0.15853 0.19555 0.20222 Eigenvalues --- 0.21247 0.33396 0.33427 0.33449 0.33528 Eigenvalues --- 0.33561 0.33651 0.33708 0.33750 0.33880 Eigenvalues --- 0.35361 0.39860 0.40438 0.45381 0.50474 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.58428700D-03 EMin= 8.30818522D-03 Quartic linear search produced a step of 0.09120. Iteration 1 RMS(Cart)= 0.01641351 RMS(Int)= 0.00033530 Iteration 2 RMS(Cart)= 0.00021618 RMS(Int)= 0.00025291 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00025291 Iteration 1 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68894 0.00656 0.00147 0.01910 0.02057 2.70950 R2 2.02981 0.00160 -0.00451 0.00565 0.00113 2.03094 R3 2.02914 0.00164 -0.00498 0.00589 0.00091 2.03005 R4 3.80596 -0.04051 0.00000 0.00000 0.00000 3.80596 R5 2.02727 0.00101 -0.00489 0.00379 -0.00109 2.02618 R6 2.55037 -0.00248 -0.00370 -0.00113 -0.00482 2.54555 R7 2.67995 0.00665 0.00162 0.01794 0.01957 2.69952 R8 2.02798 0.00106 -0.00493 0.00399 -0.00094 2.02704 R9 2.02791 0.00146 -0.00429 0.00515 0.00086 2.02877 R10 2.02664 0.00177 -0.00479 0.00623 0.00145 2.02809 R11 3.99836 -0.04379 0.00000 0.00000 0.00000 3.99836 R12 2.70750 0.01206 0.00292 0.02555 0.02846 2.73596 R13 2.02280 0.00210 -0.00495 0.00727 0.00232 2.02512 R14 2.02828 0.00145 -0.00451 0.00516 0.00066 2.02894 R15 2.03101 0.00144 -0.00478 0.00521 0.00042 2.03143 R16 2.02540 0.00199 -0.00518 0.00703 0.00185 2.02724 A1 2.05122 -0.00071 -0.00114 -0.00442 -0.00599 2.04523 A2 2.05876 -0.00006 -0.00132 -0.00953 -0.01107 2.04769 A3 1.82188 -0.00097 0.00350 0.00298 0.00642 1.82830 A4 1.97383 -0.00043 -0.00185 -0.00717 -0.00944 1.96439 A5 1.81119 0.00251 0.00280 0.01960 0.02244 1.83362 A6 1.67198 0.00041 0.00062 0.01001 0.01069 1.68267 A7 2.07865 0.00004 0.00050 -0.00613 -0.00566 2.07300 A8 2.10453 -0.00120 -0.00043 0.00386 0.00342 2.10795 A9 2.08549 0.00105 -0.00059 0.00235 0.00174 2.08723 A10 2.11166 -0.00141 -0.00004 0.00056 0.00052 2.11218 A11 2.08218 0.00134 -0.00065 0.00442 0.00373 2.08592 A12 2.07680 -0.00006 0.00029 -0.00534 -0.00507 2.07173 A13 2.06823 -0.00118 -0.00095 -0.00729 -0.00891 2.05932 A14 2.07103 -0.00011 -0.00170 -0.01032 -0.01242 2.05862 A15 1.78878 0.00010 0.00363 0.00611 0.00969 1.79847 A16 1.98802 -0.00027 -0.00170 -0.00723 -0.00963 1.97839 A17 1.81187 0.00216 0.00290 0.02392 0.02691 1.83878 A18 1.63349 0.00052 0.00147 0.01288 0.01445 1.64794 A19 1.89606 0.00200 -0.00144 -0.00050 -0.00191 1.89415 A20 1.67842 0.00067 0.00346 0.02584 0.02939 1.70781 A21 1.68392 0.00119 0.00461 0.02829 0.03304 1.71696 A22 2.06188 -0.00072 -0.00086 -0.01132 -0.01253 2.04935 A23 2.06184 -0.00202 -0.00084 -0.01577 -0.01702 2.04482 A24 1.98636 0.00046 -0.00203 -0.00436 -0.00773 1.97863 A25 1.92165 0.00188 -0.00020 0.00118 0.00096 1.92261 A26 1.70250 0.00078 0.00361 0.02184 0.02555 1.72805 A27 1.71240 0.00066 0.00275 0.02044 0.02329 1.73569 A28 2.04202 -0.00174 -0.00111 -0.01307 -0.01448 2.02754 A29 2.04479 -0.00078 -0.00093 -0.01055 -0.01175 2.03304 A30 1.97281 0.00029 -0.00195 -0.00511 -0.00792 1.96489 D1 -0.05058 -0.00108 -0.00676 -0.01901 -0.02562 -0.07620 D2 -3.00907 -0.00050 -0.00306 -0.01980 -0.02267 -3.03174 D3 -2.51178 0.00087 0.00087 0.01508 0.01580 -2.49597 D4 0.81291 0.00145 0.00458 0.01429 0.01876 0.83167 D5 1.94359 0.00100 -0.00152 0.00506 0.00357 1.94716 D6 -1.01491 0.00158 0.00218 0.00427 0.00652 -1.00838 D7 0.89870 0.00057 -0.00127 -0.00588 -0.00720 0.89150 D8 3.03535 -0.00026 -0.00077 -0.00894 -0.00987 3.02548 D9 -1.24628 0.00035 -0.00157 -0.00513 -0.00664 -1.25292 D10 3.05680 0.00050 0.00017 -0.00026 -0.00004 3.05676 D11 -1.08974 -0.00034 0.00067 -0.00332 -0.00271 -1.09245 D12 0.91182 0.00027 -0.00013 0.00049 0.00052 0.91234 D13 -1.21023 0.00075 -0.00097 -0.00012 -0.00105 -1.21128 D14 0.92642 -0.00008 -0.00046 -0.00317 -0.00372 0.92270 D15 2.92798 0.00052 -0.00126 0.00063 -0.00049 2.92749 D16 -0.01827 0.00035 -0.00035 0.00343 0.00307 -0.01519 D17 2.95215 -0.00045 -0.00333 0.00049 -0.00288 2.94927 D18 -2.97605 0.00104 0.00327 0.00351 0.00681 -2.96923 D19 -0.00563 0.00024 0.00030 0.00058 0.00086 -0.00477 D20 2.96792 0.00103 0.00423 0.02278 0.02675 2.99467 D21 -0.77904 -0.00179 -0.00476 -0.02299 -0.02756 -0.80660 D22 0.98721 -0.00114 -0.00134 -0.00747 -0.00889 0.97832 D23 -0.00302 0.00169 0.00727 0.02477 0.03181 0.02880 D24 2.53321 -0.00112 -0.00172 -0.02100 -0.02250 2.51071 D25 -1.98372 -0.00048 0.00170 -0.00547 -0.00383 -1.98755 D26 -0.84988 -0.00082 0.00178 0.00592 0.00774 -0.84213 D27 1.28781 -0.00062 0.00197 0.00530 0.00709 1.29490 D28 -2.99010 0.00017 0.00103 0.01024 0.01156 -2.97854 D29 -3.01235 -0.00048 0.00021 0.00100 0.00116 -3.01119 D30 -0.87467 -0.00028 0.00040 0.00038 0.00050 -0.87417 D31 1.13061 0.00051 -0.00053 0.00532 0.00497 1.13558 D32 1.25162 -0.00076 0.00107 0.00017 0.00118 1.25280 D33 -2.89389 -0.00056 0.00125 -0.00045 0.00053 -2.89336 D34 -0.88861 0.00023 0.00032 0.00449 0.00499 -0.88362 D35 -0.02470 -0.00018 -0.00017 -0.00068 -0.00085 -0.02555 D36 -1.94605 -0.00144 -0.00395 -0.02149 -0.02528 -1.97133 D37 1.91080 0.00149 0.00264 0.01986 0.02237 1.93317 D38 -1.90953 -0.00198 -0.00307 -0.02669 -0.02961 -1.93914 D39 2.45230 -0.00324 -0.00686 -0.04751 -0.05403 2.39827 D40 0.02597 -0.00031 -0.00026 -0.00616 -0.00639 0.01958 D41 1.86700 0.00157 0.00420 0.02603 0.03002 1.89702 D42 -0.05435 0.00032 0.00042 0.00521 0.00559 -0.04876 D43 -2.48069 0.00325 0.00701 0.04657 0.05324 -2.42745 Item Value Threshold Converged? Maximum Force 0.010391 0.000450 NO RMS Force 0.001893 0.000300 NO Maximum Displacement 0.065366 0.001800 NO RMS Displacement 0.016424 0.001200 NO Predicted change in Energy=-8.933467D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058119 -1.423788 -0.490892 2 6 0 1.161722 -0.905647 0.263687 3 1 0 -0.166161 -2.468798 -0.378216 4 1 0 -0.046909 -1.086945 -1.505552 5 1 0 1.665349 -1.554212 0.953147 6 6 0 1.429018 0.414557 0.275939 7 6 0 0.634221 1.333567 -0.475325 8 1 0 2.140006 0.803267 0.978795 9 1 0 0.800349 2.383480 -0.324814 10 1 0 0.399300 1.081432 -1.491710 11 6 0 -1.323162 0.967853 0.239993 12 6 0 -1.555710 -0.461140 0.233793 13 1 0 -1.222654 1.447343 1.193104 14 1 0 -1.864171 1.555552 -0.477421 15 1 0 -2.291992 -0.818639 -0.463112 16 1 0 -1.629662 -0.937975 1.191915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433807 0.000000 3 H 1.074729 2.149129 0.000000 4 H 1.074257 2.150317 1.787351 0.000000 5 H 2.164589 1.072208 2.442013 3.032386 0.000000 6 C 2.418038 1.347047 3.359502 2.758003 2.095356 7 C 2.816939 2.416294 3.886904 2.717386 3.382754 8 H 3.384377 2.094947 4.226853 3.811492 2.404924 9 H 3.882496 3.360845 4.947887 3.762424 4.229282 10 H 2.719222 2.758838 3.763475 2.213855 3.811407 11 C 2.856935 3.112107 3.678506 2.982943 3.974997 12 C 2.014026 2.753709 2.517159 2.386092 3.476707 13 H 3.566457 3.476438 4.349872 3.884293 4.172226 14 H 3.545680 3.970235 4.369035 3.367831 4.916774 15 H 2.426932 3.530432 2.692469 2.489793 4.267014 16 H 2.432377 2.941849 2.636392 3.131074 3.360634 6 7 8 9 10 6 C 0.000000 7 C 1.428523 0.000000 8 H 1.072663 2.159415 0.000000 9 H 2.152390 1.073577 2.447683 0.000000 10 H 2.151656 1.073218 3.034934 1.793826 0.000000 11 C 2.807476 2.115839 3.544918 2.613867 2.445112 12 C 3.110823 2.918839 3.976439 3.735628 3.029679 13 H 2.989849 2.498916 3.430487 2.696843 3.157982 14 H 3.565741 2.508235 4.326653 2.794354 2.525247 15 H 3.989096 3.632474 4.934803 4.453680 3.451281 16 H 3.467547 3.614521 4.157853 4.386055 3.923841 11 12 13 14 15 11 C 0.000000 12 C 1.447805 0.000000 13 H 1.071649 2.161831 0.000000 14 H 1.073668 2.160561 1.792737 0.000000 15 H 2.150476 1.074986 3.003533 2.412472 0.000000 16 H 2.152273 1.072770 2.419793 3.009875 1.786626 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.182973 1.413473 0.485901 2 6 0 1.231174 0.797809 -0.274385 3 1 0 0.051637 2.474039 0.371915 4 1 0 0.055181 1.089375 1.502099 5 1 0 1.785821 1.397662 -0.968773 6 6 0 1.380088 -0.540940 -0.284874 7 6 0 0.511821 -1.384180 0.473901 8 1 0 2.049070 -0.992705 -0.991256 9 1 0 0.583055 -2.445005 0.325093 10 1 0 0.306966 -1.110088 1.491106 11 6 0 -1.410054 -0.847529 -0.229789 12 6 0 -1.514737 0.596481 -0.225861 13 1 0 -1.358847 -1.336009 -1.182258 14 1 0 -1.996344 -1.383378 0.492633 15 1 0 -2.211725 1.019394 0.474815 16 1 0 -1.552407 1.076030 -1.184741 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4666007 3.7243474 2.3882462 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5792596744 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.06D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_freezeHF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000312 -0.000687 0.002880 Ang= 0.34 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619561219 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0032 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 -0.041522280 0.022952835 0.016384647 2 6 0.002071296 0.004799021 0.001521460 3 1 0.000378281 -0.001337861 0.000111722 4 1 0.000806193 0.000142588 -0.001877059 5 1 0.000845060 -0.001280218 0.000490245 6 6 0.000403058 -0.005375638 0.001630762 7 6 -0.051271736 -0.007751192 0.016648627 8 1 0.001246965 0.000723203 0.000453885 9 1 0.000958149 0.001157422 0.000049284 10 1 0.000742845 -0.000253538 -0.001887054 11 6 0.051571426 0.013842252 -0.018252043 12 6 0.039679961 -0.028268901 -0.017694938 13 1 -0.001140315 0.000133482 0.001827650 14 1 -0.002026125 0.000174565 -0.000604014 15 1 -0.001874931 0.000333830 -0.000579066 16 1 -0.000867846 0.000008147 0.001775892 ------------------------------------------------------------------- Cartesian Forces: Max 0.051571426 RMS 0.015446394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050332984 RMS 0.007416840 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.24D-03 DEPred=-8.93D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 8.4853D-01 4.4809D-01 Trust test= 1.39D+00 RLast= 1.49D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00834 0.01305 0.02127 0.02214 0.02360 Eigenvalues --- 0.03646 0.03812 0.04518 0.05077 0.05120 Eigenvalues --- 0.05718 0.06805 0.06897 0.07229 0.07636 Eigenvalues --- 0.08042 0.08147 0.08391 0.08890 0.10564 Eigenvalues --- 0.11675 0.15646 0.15813 0.19591 0.20251 Eigenvalues --- 0.21329 0.33198 0.33406 0.33449 0.33528 Eigenvalues --- 0.33549 0.33641 0.33707 0.33769 0.33868 Eigenvalues --- 0.33962 0.40109 0.40442 0.42091 0.50261 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.37129081D-04 EMin= 8.33871366D-03 Quartic linear search produced a step of 0.73692. Iteration 1 RMS(Cart)= 0.01425932 RMS(Int)= 0.00035193 Iteration 2 RMS(Cart)= 0.00016534 RMS(Int)= 0.00031136 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00031136 Iteration 1 RMS(Cart)= 0.00000515 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70950 0.00228 0.01515 0.00242 0.01760 2.72711 R2 2.03094 0.00123 0.00084 0.00148 0.00231 2.03326 R3 2.03005 0.00174 0.00067 0.00379 0.00446 2.03451 R4 3.80596 -0.04696 0.00000 0.00000 0.00000 3.80596 R5 2.02618 0.00149 -0.00081 0.00373 0.00292 2.02910 R6 2.54555 -0.00421 -0.00355 -0.00839 -0.01190 2.53365 R7 2.69952 0.00298 0.01442 0.00461 0.01906 2.71857 R8 2.02704 0.00139 -0.00069 0.00311 0.00241 2.02945 R9 2.02877 0.00129 0.00063 0.00205 0.00269 2.03146 R10 2.02809 0.00168 0.00107 0.00331 0.00437 2.03246 R11 3.99836 -0.05033 0.00000 0.00000 0.00000 3.99836 R12 2.73596 0.00689 0.02097 0.00588 0.02680 2.76276 R13 2.02512 0.00158 0.00171 0.00209 0.00380 2.02893 R14 2.02894 0.00152 0.00048 0.00317 0.00366 2.03259 R15 2.03143 0.00155 0.00031 0.00328 0.00359 2.03502 R16 2.02724 0.00164 0.00136 0.00255 0.00391 2.03116 A1 2.04523 -0.00062 -0.00442 -0.00460 -0.00933 2.03590 A2 2.04769 0.00038 -0.00816 -0.00098 -0.00938 2.03831 A3 1.82830 -0.00133 0.00473 -0.00391 0.00083 1.82913 A4 1.96439 -0.00012 -0.00696 0.00348 -0.00406 1.96033 A5 1.83362 0.00158 0.01653 -0.00206 0.01450 1.84812 A6 1.68267 0.00041 0.00788 0.01005 0.01796 1.70063 A7 2.07300 0.00056 -0.00417 0.00245 -0.00179 2.07121 A8 2.10795 -0.00168 0.00252 -0.00351 -0.00101 2.10694 A9 2.08723 0.00103 0.00128 0.00447 0.00568 2.09291 A10 2.11218 -0.00142 0.00038 -0.00185 -0.00149 2.11070 A11 2.08592 0.00089 0.00275 0.00233 0.00501 2.09093 A12 2.07173 0.00045 -0.00374 0.00278 -0.00102 2.07072 A13 2.05932 -0.00080 -0.00657 -0.00294 -0.01004 2.04928 A14 2.05862 0.00038 -0.00915 -0.00010 -0.00966 2.04895 A15 1.79847 -0.00077 0.00714 -0.00474 0.00241 1.80089 A16 1.97839 -0.00011 -0.00710 0.00213 -0.00586 1.97253 A17 1.83878 0.00129 0.01983 -0.00205 0.01788 1.85667 A18 1.64794 0.00044 0.01065 0.00913 0.01982 1.66776 A19 1.89415 0.00260 -0.00141 -0.00227 -0.00365 1.89050 A20 1.70781 -0.00031 0.02165 0.00479 0.02655 1.73436 A21 1.71696 -0.00014 0.02435 0.00419 0.02868 1.74564 A22 2.04935 -0.00034 -0.00924 -0.00384 -0.01353 2.03582 A23 2.04482 -0.00161 -0.01254 -0.00249 -0.01551 2.02930 A24 1.97863 0.00050 -0.00570 0.00236 -0.00511 1.97352 A25 1.92261 0.00194 0.00071 -0.00406 -0.00337 1.91923 A26 1.72805 -0.00004 0.01883 0.00404 0.02297 1.75102 A27 1.73569 -0.00014 0.01716 0.00390 0.02116 1.75685 A28 2.02754 -0.00144 -0.01067 -0.00255 -0.01351 2.01403 A29 2.03304 -0.00022 -0.00866 -0.00178 -0.01073 2.02232 A30 1.96489 0.00036 -0.00584 0.00204 -0.00493 1.95997 D1 -0.07620 0.00012 -0.01888 0.01891 0.00017 -0.07603 D2 -3.03174 0.00053 -0.01671 -0.00247 -0.01899 -3.05073 D3 -2.49597 0.00067 0.01165 0.02038 0.03184 -2.46413 D4 0.83167 0.00108 0.01382 -0.00100 0.01269 0.84436 D5 1.94716 0.00083 0.00263 0.01111 0.01374 1.96090 D6 -1.00838 0.00124 0.00481 -0.01027 -0.00541 -1.01379 D7 0.89150 0.00114 -0.00531 0.01023 0.00489 0.89639 D8 3.02548 0.00029 -0.00727 0.00777 0.00029 3.02577 D9 -1.25292 0.00062 -0.00489 0.01192 0.00717 -1.24574 D10 3.05676 0.00054 -0.00003 0.00195 0.00187 3.05863 D11 -1.09245 -0.00031 -0.00200 -0.00051 -0.00273 -1.09518 D12 0.91234 0.00002 0.00038 0.00364 0.00415 0.91650 D13 -1.21128 0.00096 -0.00078 0.00867 0.00796 -1.20332 D14 0.92270 0.00011 -0.00274 0.00621 0.00336 0.92606 D15 2.92749 0.00044 -0.00036 0.01036 0.01024 2.93773 D16 -0.01519 0.00020 0.00226 -0.00086 0.00140 -0.01380 D17 2.94927 -0.00030 -0.00212 0.02084 0.01870 2.96797 D18 -2.96923 0.00067 0.00502 -0.02219 -0.01719 -2.98643 D19 -0.00477 0.00016 0.00063 -0.00050 0.00011 -0.00466 D20 2.99467 -0.00028 0.01971 0.00212 0.02155 3.01621 D21 -0.80660 -0.00114 -0.02031 0.00150 -0.01861 -0.82521 D22 0.97832 -0.00094 -0.00655 0.00948 0.00284 0.98116 D23 0.02880 0.00017 0.02344 -0.01936 0.00384 0.03264 D24 2.51071 -0.00069 -0.01658 -0.01998 -0.03632 2.47440 D25 -1.98755 -0.00049 -0.00282 -0.01200 -0.01487 -2.00242 D26 -0.84213 -0.00123 0.00571 -0.00611 -0.00037 -0.84250 D27 1.29490 -0.00077 0.00523 -0.00894 -0.00398 1.29092 D28 -2.97854 -0.00035 0.00852 -0.00448 0.00437 -2.97418 D29 -3.01119 -0.00054 0.00085 0.00051 0.00140 -3.00979 D30 -0.87417 -0.00009 0.00037 -0.00232 -0.00221 -0.87637 D31 1.13558 0.00033 0.00366 0.00214 0.00614 1.14172 D32 1.25280 -0.00086 0.00087 -0.00443 -0.00365 1.24915 D33 -2.89336 -0.00041 0.00039 -0.00725 -0.00726 -2.90062 D34 -0.88362 0.00001 0.00368 -0.00280 0.00108 -0.88253 D35 -0.02555 -0.00008 -0.00063 -0.00165 -0.00228 -0.02782 D36 -1.97133 -0.00050 -0.01863 -0.00251 -0.02094 -1.99227 D37 1.93317 0.00095 0.01648 -0.00056 0.01575 1.94892 D38 -1.93914 -0.00126 -0.02182 -0.00404 -0.02561 -1.96474 D39 2.39827 -0.00167 -0.03982 -0.00490 -0.04427 2.35400 D40 0.01958 -0.00023 -0.00471 -0.00295 -0.00758 0.01199 D41 1.89702 0.00060 0.02212 0.00070 0.02254 1.91956 D42 -0.04876 0.00019 0.00412 -0.00016 0.00388 -0.04488 D43 -2.42745 0.00163 0.03923 0.00179 0.04057 -2.38689 Item Value Threshold Converged? Maximum Force 0.004989 0.000450 NO RMS Force 0.001042 0.000300 NO Maximum Displacement 0.053773 0.001800 NO RMS Displacement 0.014271 0.001200 NO Predicted change in Energy=-3.991831D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056400 -1.423330 -0.492280 2 6 0 1.166071 -0.903619 0.270041 3 1 0 -0.151115 -2.473875 -0.387558 4 1 0 -0.030651 -1.089043 -1.511977 5 1 0 1.677870 -1.560377 0.948036 6 6 0 1.433022 0.410232 0.282275 7 6 0 0.632809 1.334539 -0.475950 8 1 0 2.155386 0.801696 0.973863 9 1 0 0.820200 2.383529 -0.334074 10 1 0 0.418427 1.080191 -1.498748 11 6 0 -1.326048 0.976310 0.239123 12 6 0 -1.560083 -0.466818 0.234611 13 1 0 -1.250437 1.448813 1.200255 14 1 0 -1.892626 1.552706 -0.470580 15 1 0 -2.313477 -0.810362 -0.453910 16 1 0 -1.648085 -0.930683 1.200203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443122 0.000000 3 H 1.075953 2.152468 0.000000 4 H 1.076619 2.154557 1.787900 0.000000 5 H 2.173121 1.073754 2.442023 3.031974 0.000000 6 C 2.420118 1.340752 3.358011 2.758533 2.094395 7 C 2.817508 2.418723 3.889262 2.717955 3.391228 8 H 3.392058 2.093372 4.231167 3.812224 2.409995 9 H 3.885948 3.360048 4.953855 3.764327 4.234832 10 H 2.722436 2.760995 3.767029 2.215271 3.813863 11 C 2.864329 3.121817 3.698238 3.001680 3.995104 12 C 2.014026 2.761153 2.529933 2.403517 3.491301 13 H 3.580740 3.498392 4.372314 3.909577 4.206402 14 H 3.557522 3.992203 4.387836 3.395629 4.944917 15 H 2.448166 3.555285 2.729008 2.531494 4.296373 16 H 2.452033 2.964019 2.672703 3.161817 3.394418 6 7 8 9 10 6 C 0.000000 7 C 1.438607 0.000000 8 H 1.073940 2.168898 0.000000 9 H 2.156232 1.075000 2.448595 0.000000 10 H 2.156454 1.075532 3.034533 1.793481 0.000000 11 C 2.816873 2.115839 3.562402 2.629676 2.464585 12 C 3.119321 2.925500 3.995037 3.756810 3.051602 13 H 3.020313 2.523754 3.474139 2.741422 3.194622 14 H 3.596105 2.534847 4.363122 2.840480 2.573202 15 H 4.008500 3.644404 4.960645 4.476073 3.482697 16 H 3.483369 3.625354 4.185541 4.407996 3.949484 11 12 13 14 15 11 C 0.000000 12 C 1.461988 0.000000 13 H 1.073662 2.167484 0.000000 14 H 1.075603 2.164799 1.793011 0.000000 15 H 2.155808 1.076888 2.995027 2.400309 0.000000 16 H 2.159631 1.074841 2.412493 3.003088 1.786984 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191778 1.411937 0.488638 2 6 0 1.240878 0.786942 -0.280369 3 1 0 0.085089 2.477344 0.382812 4 1 0 0.080659 1.089340 1.509760 5 1 0 1.808203 1.390436 -0.963658 6 6 0 1.380636 -0.546462 -0.291272 7 6 0 0.501194 -1.388496 0.474985 8 1 0 2.057032 -1.006565 -0.987075 9 1 0 0.586174 -2.450865 0.334361 10 1 0 0.319749 -1.112963 1.498668 11 6 0 -1.419578 -0.845496 -0.226841 12 6 0 -1.514245 0.613422 -0.224217 13 1 0 -1.396704 -1.324775 -1.187320 14 1 0 -2.033496 -1.363693 0.488350 15 1 0 -2.226140 1.028794 0.468861 16 1 0 -1.564555 1.081870 -1.190296 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4533667 3.6924215 2.3750174 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8992027269 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_freezeHF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000073 -0.000797 0.003455 Ang= -0.41 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724129. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619967924 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0036 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 -0.042962628 0.024675918 0.018400095 2 6 -0.000159293 0.000070021 0.000551068 3 1 -0.000392257 -0.000337273 0.000375347 4 1 0.000236574 -0.000060152 -0.000216822 5 1 0.000178134 -0.000422327 -0.000094695 6 6 -0.000100815 -0.000017903 0.000499649 7 6 -0.052581273 -0.008951691 0.018489258 8 1 0.000391250 0.000399729 -0.000067349 9 1 -0.000328279 0.000380989 0.000455269 10 1 0.000258081 -0.000028515 -0.000251251 11 6 0.052736203 0.010262813 -0.019075332 12 6 0.042356335 -0.025941058 -0.019065243 13 1 0.000259928 0.000096898 0.000367742 14 1 -0.000009402 0.000113370 -0.000396273 15 1 -0.000191255 -0.000086814 -0.000301747 16 1 0.000308699 -0.000154006 0.000330286 ------------------------------------------------------------------- Cartesian Forces: Max 0.052736203 RMS 0.015853359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055896715 RMS 0.008198434 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.07D-04 DEPred=-3.99D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 8.4853D-01 3.9606D-01 Trust test= 1.02D+00 RLast= 1.32D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00835 0.01292 0.02032 0.02211 0.02348 Eigenvalues --- 0.03628 0.03997 0.04751 0.05085 0.05234 Eigenvalues --- 0.05821 0.06694 0.06894 0.07283 0.07571 Eigenvalues --- 0.07993 0.08121 0.08281 0.09005 0.10624 Eigenvalues --- 0.11719 0.15706 0.15818 0.19542 0.20250 Eigenvalues --- 0.21421 0.32171 0.33403 0.33433 0.33503 Eigenvalues --- 0.33530 0.33635 0.33668 0.33721 0.33779 Eigenvalues --- 0.33881 0.36964 0.40257 0.41025 0.51367 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.31201299D-05 EMin= 8.34778351D-03 Quartic linear search produced a step of 0.03058. Iteration 1 RMS(Cart)= 0.00418722 RMS(Int)= 0.00001096 Iteration 2 RMS(Cart)= 0.00001054 RMS(Int)= 0.00000510 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000510 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72711 -0.00042 0.00054 0.00231 0.00285 2.72996 R2 2.03326 0.00044 0.00007 0.00102 0.00109 2.03435 R3 2.03451 0.00017 0.00014 0.00019 0.00033 2.03484 R4 3.80596 -0.05267 0.00000 0.00000 0.00000 3.80596 R5 2.02910 0.00028 0.00009 0.00052 0.00061 2.02971 R6 2.53365 -0.00089 -0.00036 0.00209 0.00173 2.53538 R7 2.71857 -0.00023 0.00058 0.00202 0.00260 2.72117 R8 2.02945 0.00037 0.00007 0.00076 0.00083 2.03028 R9 2.03146 0.00037 0.00008 0.00083 0.00091 2.03237 R10 2.03246 0.00019 0.00013 0.00028 0.00042 2.03288 R11 3.99836 -0.05590 0.00000 0.00000 0.00000 3.99836 R12 2.76276 0.00321 0.00082 0.00310 0.00392 2.76668 R13 2.02893 0.00039 0.00012 0.00085 0.00097 2.02989 R14 2.03259 0.00033 0.00011 0.00069 0.00080 2.03339 R15 2.03502 0.00035 0.00011 0.00076 0.00086 2.03589 R16 2.03116 0.00034 0.00012 0.00068 0.00080 2.03196 A1 2.03590 -0.00009 -0.00029 0.00017 -0.00012 2.03578 A2 2.03831 0.00076 -0.00029 -0.00004 -0.00033 2.03799 A3 1.82913 -0.00183 0.00003 -0.00214 -0.00211 1.82702 A4 1.96033 -0.00011 -0.00012 0.00103 0.00090 1.96122 A5 1.84812 0.00130 0.00044 -0.00228 -0.00184 1.84628 A6 1.70063 -0.00015 0.00055 0.00302 0.00357 1.70421 A7 2.07121 0.00071 -0.00005 -0.00279 -0.00285 2.06835 A8 2.10694 -0.00182 -0.00003 0.00296 0.00293 2.10987 A9 2.09291 0.00096 0.00017 0.00024 0.00041 2.09332 A10 2.11070 -0.00155 -0.00005 0.00250 0.00245 2.11315 A11 2.09093 0.00093 0.00015 0.00077 0.00092 2.09185 A12 2.07072 0.00048 -0.00003 -0.00295 -0.00298 2.06773 A13 2.04928 -0.00030 -0.00031 0.00003 -0.00029 2.04899 A14 2.04895 0.00076 -0.00030 0.00000 -0.00030 2.04866 A15 1.80089 -0.00131 0.00007 -0.00190 -0.00183 1.79906 A16 1.97253 -0.00004 -0.00018 0.00123 0.00104 1.97357 A17 1.85667 0.00095 0.00055 -0.00296 -0.00242 1.85425 A18 1.66776 -0.00016 0.00061 0.00324 0.00385 1.67162 A19 1.89050 0.00361 -0.00011 0.00242 0.00231 1.89281 A20 1.73436 -0.00156 0.00081 -0.00174 -0.00092 1.73343 A21 1.74564 -0.00129 0.00088 -0.00056 0.00032 1.74596 A22 2.03582 0.00007 -0.00041 -0.00093 -0.00135 2.03447 A23 2.02930 -0.00124 -0.00047 -0.00025 -0.00073 2.02857 A24 1.97352 0.00054 -0.00016 0.00105 0.00087 1.97439 A25 1.91923 0.00272 -0.00010 0.00134 0.00123 1.92047 A26 1.75102 -0.00103 0.00070 0.00023 0.00094 1.75195 A27 1.75685 -0.00109 0.00065 -0.00177 -0.00112 1.75573 A28 2.01403 -0.00103 -0.00041 0.00011 -0.00031 2.01373 A29 2.02232 0.00005 -0.00033 -0.00102 -0.00136 2.02096 A30 1.95997 0.00044 -0.00015 0.00109 0.00092 1.96089 D1 -0.07603 0.00065 0.00001 0.00933 0.00934 -0.06670 D2 -3.05073 0.00158 -0.00058 0.00655 0.00597 -3.04476 D3 -2.46413 -0.00001 0.00097 0.00741 0.00838 -2.45575 D4 0.84436 0.00091 0.00039 0.00463 0.00502 0.84937 D5 1.96090 0.00095 0.00042 0.00510 0.00552 1.96642 D6 -1.01379 0.00188 -0.00017 0.00231 0.00215 -1.01164 D7 0.89639 0.00103 0.00015 -0.00253 -0.00239 0.89401 D8 3.02577 0.00049 0.00001 -0.00169 -0.00168 3.02408 D9 -1.24574 0.00033 0.00022 -0.00098 -0.00076 -1.24650 D10 3.05863 0.00064 0.00006 -0.00461 -0.00455 3.05408 D11 -1.09518 0.00010 -0.00008 -0.00376 -0.00385 -1.09903 D12 0.91650 -0.00006 0.00013 -0.00306 -0.00293 0.91357 D13 -1.20332 0.00083 0.00024 -0.00300 -0.00275 -1.20607 D14 0.92606 0.00029 0.00010 -0.00215 -0.00205 0.92401 D15 2.93773 0.00013 0.00031 -0.00144 -0.00113 2.93660 D16 -0.01380 0.00015 0.00004 0.00020 0.00025 -0.01355 D17 2.96797 -0.00087 0.00057 0.00227 0.00285 2.97082 D18 -2.98643 0.00112 -0.00053 -0.00233 -0.00286 -2.98929 D19 -0.00466 0.00010 0.00000 -0.00026 -0.00026 -0.00492 D20 3.01621 -0.00153 0.00066 -0.00799 -0.00734 3.00887 D21 -0.82521 -0.00095 -0.00057 -0.00572 -0.00629 -0.83150 D22 0.98116 -0.00163 0.00009 -0.00300 -0.00292 0.97824 D23 0.03264 -0.00056 0.00012 -0.01037 -0.01025 0.02239 D24 2.47440 0.00002 -0.00111 -0.00810 -0.00920 2.46519 D25 -2.00242 -0.00067 -0.00045 -0.00537 -0.00583 -2.00825 D26 -0.84250 -0.00125 -0.00001 0.00381 0.00380 -0.83869 D27 1.29092 -0.00048 -0.00012 0.00289 0.00276 1.29368 D28 -2.97418 -0.00069 0.00013 0.00336 0.00350 -2.97067 D29 -3.00979 -0.00069 0.00004 0.00619 0.00624 -3.00356 D30 -0.87637 0.00008 -0.00007 0.00527 0.00519 -0.87118 D31 1.14172 -0.00013 0.00019 0.00574 0.00593 1.14765 D32 1.24915 -0.00082 -0.00011 0.00440 0.00429 1.25344 D33 -2.90062 -0.00006 -0.00022 0.00348 0.00325 -2.89737 D34 -0.88253 -0.00027 0.00003 0.00395 0.00399 -0.87854 D35 -0.02782 -0.00014 -0.00007 -0.00098 -0.00105 -0.02887 D36 -1.99227 -0.00005 -0.00064 -0.00223 -0.00287 -1.99513 D37 1.94892 0.00037 0.00048 -0.00292 -0.00244 1.94647 D38 -1.96474 -0.00064 -0.00078 0.00008 -0.00070 -1.96544 D39 2.35400 -0.00055 -0.00135 -0.00117 -0.00251 2.35148 D40 0.01199 -0.00013 -0.00023 -0.00186 -0.00209 0.00990 D41 1.91956 -0.00005 0.00069 -0.00020 0.00048 1.92004 D42 -0.04488 0.00004 0.00012 -0.00145 -0.00134 -0.04622 D43 -2.38689 0.00046 0.00124 -0.00215 -0.00091 -2.38780 Item Value Threshold Converged? Maximum Force 0.001213 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.017826 0.001800 NO RMS Displacement 0.004188 0.001200 NO Predicted change in Energy=-2.188818D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054762 -1.427540 -0.492326 2 6 0 1.164973 -0.903840 0.269336 3 1 0 -0.154111 -2.477762 -0.381335 4 1 0 -0.030551 -1.098476 -1.514049 5 1 0 1.678759 -1.561821 0.945148 6 6 0 1.432490 0.410827 0.281769 7 6 0 0.633412 1.339107 -0.475411 8 1 0 2.157195 0.802643 0.971389 9 1 0 0.818721 2.387960 -0.326317 10 1 0 0.423373 1.089564 -1.500523 11 6 0 -1.325514 0.977090 0.237562 12 6 0 -1.560245 -0.468028 0.233890 13 1 0 -1.250506 1.449174 1.199518 14 1 0 -1.892934 1.552849 -0.472625 15 1 0 -2.315408 -0.811410 -0.453488 16 1 0 -1.646754 -0.930429 1.200792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444631 0.000000 3 H 1.076529 2.154202 0.000000 4 H 1.076792 2.155835 1.789061 0.000000 5 H 2.172954 1.074074 2.440885 3.030525 0.000000 6 C 2.424242 1.341667 3.361691 2.764679 2.095725 7 C 2.826563 2.422400 3.898402 2.731562 3.395014 8 H 3.396528 2.095106 4.234744 3.818101 2.412526 9 H 3.894770 3.363130 4.962327 3.779843 4.237578 10 H 2.736448 2.766954 3.783106 2.234671 3.819312 11 C 2.867079 3.121127 3.700165 3.008828 3.996549 12 C 2.014026 2.760073 2.528784 2.406807 3.491908 13 H 3.583510 3.498064 4.372871 3.916919 4.208490 14 H 3.560425 3.992070 4.390634 3.403316 4.946538 15 H 2.449252 3.555851 2.730044 2.535305 4.297985 16 H 2.451311 2.962115 2.669335 3.163971 3.394561 6 7 8 9 10 6 C 0.000000 7 C 1.439983 0.000000 8 H 1.074380 2.168627 0.000000 9 H 2.157669 1.075482 2.447200 0.000000 10 H 2.157676 1.075752 3.032954 1.794684 0.000000 11 C 2.815882 2.115839 3.563453 2.627975 2.468237 12 C 3.119478 2.929330 3.997233 3.758986 3.060886 13 H 3.019751 2.523222 3.475985 2.737004 3.197094 14 H 3.596077 2.535373 4.364806 2.841107 2.576138 15 H 4.010139 3.649760 4.963832 4.480503 3.494411 16 H 3.482142 3.627617 4.186429 4.407078 3.957638 11 12 13 14 15 11 C 0.000000 12 C 1.464062 0.000000 13 H 1.074173 2.168879 0.000000 14 H 1.076025 2.166515 1.794303 0.000000 15 H 2.157818 1.077345 2.996112 2.401786 0.000000 16 H 2.160934 1.075267 2.412369 3.004596 1.788270 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.184823 1.417097 0.488322 2 6 0 1.236821 0.792417 -0.279813 3 1 0 0.072292 2.481839 0.376170 4 1 0 0.077100 1.099133 1.511443 5 1 0 1.803852 1.399274 -0.960869 6 6 0 1.382616 -0.541260 -0.290831 7 6 0 0.507314 -1.390973 0.474275 8 1 0 2.063350 -0.999138 -0.984546 9 1 0 0.594624 -2.452672 0.326512 10 1 0 0.328452 -1.121328 1.500210 11 6 0 -1.415289 -0.852220 -0.225809 12 6 0 -1.516543 0.608336 -0.224110 13 1 0 -1.390826 -1.330972 -1.187083 14 1 0 -2.027942 -1.372221 0.489791 15 1 0 -2.232062 1.020773 0.467699 16 1 0 -1.567296 1.074929 -1.191536 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4372362 3.6947687 2.3706597 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7229236611 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_freezeHF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000013 0.000030 -0.002088 Ang= 0.24 deg. Keep R1 ints in memory in canonical form, NReq=4724129. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619992954 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0037 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 -0.042953210 0.025663773 0.018927995 2 6 0.000073248 0.000741033 0.000262085 3 1 -0.000102409 0.000073007 0.000237180 4 1 0.000115100 -0.000003941 -0.000099568 5 1 0.000146962 -0.000050956 -0.000046792 6 6 -0.000242534 -0.000744519 0.000244449 7 6 -0.053012950 -0.009883222 0.018880440 8 1 0.000159764 -0.000021860 -0.000062970 9 1 -0.000205131 -0.000025025 0.000277630 10 1 0.000127358 -0.000021020 -0.000101624 11 6 0.052789891 0.009783850 -0.019191944 12 6 0.042699139 -0.025488720 -0.019228229 13 1 0.000139544 -0.000008987 -0.000006773 14 1 0.000075519 -0.000040589 -0.000091674 15 1 0.000001833 0.000054358 -0.000015649 16 1 0.000187875 -0.000027181 0.000015445 ------------------------------------------------------------------- Cartesian Forces: Max 0.053012950 RMS 0.015956654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056328167 RMS 0.008258105 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.50D-05 DEPred=-2.19D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.17D-02 DXNew= 8.4853D-01 9.5161D-02 Trust test= 1.14D+00 RLast= 3.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00817 0.01234 0.01804 0.02210 0.02345 Eigenvalues --- 0.03618 0.04058 0.04343 0.05095 0.05222 Eigenvalues --- 0.05747 0.06461 0.06889 0.07281 0.07633 Eigenvalues --- 0.07996 0.08105 0.08290 0.08785 0.10610 Eigenvalues --- 0.11486 0.15720 0.16035 0.19548 0.20249 Eigenvalues --- 0.22411 0.31604 0.33428 0.33445 0.33481 Eigenvalues --- 0.33530 0.33607 0.33699 0.33760 0.33786 Eigenvalues --- 0.33920 0.38119 0.40253 0.40869 0.62424 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.94627341D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.16941 -0.16941 Iteration 1 RMS(Cart)= 0.00170443 RMS(Int)= 0.00000332 Iteration 2 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72996 -0.00112 0.00048 0.00062 0.00110 2.73106 R2 2.03435 -0.00003 0.00018 -0.00002 0.00016 2.03451 R3 2.03484 0.00008 0.00006 0.00032 0.00037 2.03521 R4 3.80596 -0.05308 0.00000 0.00000 0.00000 3.80596 R5 2.02971 0.00007 0.00010 0.00025 0.00035 2.03006 R6 2.53538 -0.00293 0.00029 -0.00176 -0.00147 2.53392 R7 2.72117 -0.00082 0.00044 0.00069 0.00113 2.72230 R8 2.03028 0.00006 0.00014 0.00022 0.00036 2.03065 R9 2.03237 -0.00002 0.00015 -0.00002 0.00014 2.03250 R10 2.03288 0.00008 0.00007 0.00030 0.00037 2.03325 R11 3.99836 -0.05633 0.00000 0.00000 0.00000 3.99836 R12 2.76668 0.00194 0.00066 0.00004 0.00070 2.76737 R13 2.02989 0.00000 0.00016 0.00008 0.00025 2.03014 R14 2.03339 0.00000 0.00014 0.00003 0.00017 2.03356 R15 2.03589 -0.00001 0.00015 0.00001 0.00015 2.03604 R16 2.03196 0.00001 0.00014 0.00010 0.00024 2.03220 A1 2.03578 -0.00041 -0.00002 -0.00111 -0.00113 2.03465 A2 2.03799 0.00080 -0.00006 0.00027 0.00021 2.03820 A3 1.82702 -0.00113 -0.00036 -0.00012 -0.00047 1.82655 A4 1.96122 -0.00003 0.00015 0.00105 0.00120 1.96243 A5 1.84628 0.00118 -0.00031 -0.00193 -0.00225 1.84403 A6 1.70421 -0.00044 0.00061 0.00195 0.00255 1.70676 A7 2.06835 0.00116 -0.00048 0.00059 0.00010 2.06846 A8 2.10987 -0.00219 0.00050 -0.00052 -0.00003 2.10984 A9 2.09332 0.00088 0.00007 0.00030 0.00037 2.09368 A10 2.11315 -0.00184 0.00042 -0.00043 -0.00001 2.11314 A11 2.09185 0.00075 0.00016 0.00023 0.00038 2.09223 A12 2.06773 0.00096 -0.00051 0.00058 0.00007 2.06780 A13 2.04899 -0.00057 -0.00005 -0.00094 -0.00099 2.04799 A14 2.04866 0.00078 -0.00005 0.00029 0.00024 2.04890 A15 1.79906 -0.00064 -0.00031 0.00009 -0.00022 1.79884 A16 1.97357 0.00002 0.00018 0.00112 0.00130 1.97488 A17 1.85425 0.00081 -0.00041 -0.00275 -0.00317 1.85108 A18 1.67162 -0.00043 0.00065 0.00216 0.00281 1.67443 A19 1.89281 0.00320 0.00039 -0.00020 0.00018 1.89299 A20 1.73343 -0.00136 -0.00016 -0.00117 -0.00133 1.73211 A21 1.74596 -0.00110 0.00005 0.00024 0.00029 1.74625 A22 2.03447 0.00020 -0.00023 0.00006 -0.00016 2.03431 A23 2.02857 -0.00125 -0.00012 -0.00005 -0.00017 2.02840 A24 1.97439 0.00044 0.00015 0.00083 0.00098 1.97536 A25 1.92047 0.00246 0.00021 -0.00073 -0.00053 1.91994 A26 1.75195 -0.00088 0.00016 0.00073 0.00089 1.75285 A27 1.75573 -0.00097 -0.00019 -0.00081 -0.00100 1.75473 A28 2.01373 -0.00110 -0.00005 -0.00016 -0.00021 2.01351 A29 2.02096 0.00019 -0.00023 -0.00003 -0.00026 2.02070 A30 1.96089 0.00036 0.00016 0.00089 0.00105 1.96193 D1 -0.06670 0.00042 0.00158 0.00461 0.00619 -0.06051 D2 -3.04476 0.00135 0.00101 0.00200 0.00301 -3.04175 D3 -2.45575 -0.00001 0.00142 0.00390 0.00532 -2.45043 D4 0.84937 0.00092 0.00085 0.00130 0.00214 0.85152 D5 1.96642 0.00087 0.00093 0.00153 0.00246 1.96888 D6 -1.01164 0.00180 0.00036 -0.00108 -0.00072 -1.01236 D7 0.89401 0.00123 -0.00040 0.00210 0.00170 0.89571 D8 3.02408 0.00058 -0.00029 0.00199 0.00170 3.02579 D9 -1.24650 0.00042 -0.00013 0.00292 0.00279 -1.24372 D10 3.05408 0.00076 -0.00077 -0.00021 -0.00098 3.05310 D11 -1.09903 0.00011 -0.00065 -0.00032 -0.00097 -1.10000 D12 0.91357 -0.00005 -0.00050 0.00061 0.00011 0.91368 D13 -1.20607 0.00089 -0.00047 0.00111 0.00064 -1.20543 D14 0.92401 0.00024 -0.00035 0.00100 0.00065 0.92466 D15 2.93660 0.00008 -0.00019 0.00192 0.00173 2.93833 D16 -0.01355 0.00013 0.00004 -0.00035 -0.00031 -0.01386 D17 2.97082 -0.00081 0.00048 0.00254 0.00303 2.97385 D18 -2.98929 0.00105 -0.00048 -0.00302 -0.00351 -2.99279 D19 -0.00492 0.00011 -0.00004 -0.00013 -0.00017 -0.00509 D20 3.00887 -0.00127 -0.00124 -0.00303 -0.00427 3.00460 D21 -0.83150 -0.00093 -0.00107 -0.00191 -0.00298 -0.83448 D22 0.97824 -0.00153 -0.00049 0.00080 0.00031 0.97854 D23 0.02239 -0.00032 -0.00174 -0.00585 -0.00759 0.01480 D24 2.46519 0.00002 -0.00156 -0.00474 -0.00630 2.45890 D25 -2.00825 -0.00059 -0.00099 -0.00202 -0.00301 -2.01126 D26 -0.83869 -0.00138 0.00064 0.00034 0.00098 -0.83771 D27 1.29368 -0.00053 0.00047 -0.00025 0.00021 1.29389 D28 -2.97067 -0.00074 0.00059 0.00036 0.00095 -2.96972 D29 -3.00356 -0.00078 0.00106 0.00268 0.00374 -2.99982 D30 -0.87118 0.00006 0.00088 0.00209 0.00297 -0.86822 D31 1.14765 -0.00015 0.00101 0.00270 0.00371 1.15136 D32 1.25344 -0.00086 0.00073 0.00137 0.00210 1.25554 D33 -2.89737 -0.00001 0.00055 0.00078 0.00133 -2.89604 D34 -0.87854 -0.00022 0.00068 0.00139 0.00207 -0.87647 D35 -0.02887 -0.00012 -0.00018 -0.00139 -0.00157 -0.03044 D36 -1.99513 -0.00001 -0.00049 -0.00173 -0.00221 -1.99734 D37 1.94647 0.00044 -0.00041 -0.00292 -0.00334 1.94314 D38 -1.96544 -0.00066 -0.00012 0.00017 0.00005 -1.96539 D39 2.35148 -0.00055 -0.00043 -0.00017 -0.00059 2.35089 D40 0.00990 -0.00009 -0.00035 -0.00137 -0.00172 0.00818 D41 1.92004 -0.00007 0.00008 -0.00126 -0.00118 1.91887 D42 -0.04622 0.00004 -0.00023 -0.00160 -0.00182 -0.04804 D43 -2.38780 0.00050 -0.00015 -0.00279 -0.00295 -2.39075 Item Value Threshold Converged? Maximum Force 0.000794 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.007449 0.001800 NO RMS Displacement 0.001705 0.001200 NO Predicted change in Energy=-5.174922D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054238 -1.427207 -0.492958 2 6 0 1.164512 -0.903547 0.269747 3 1 0 -0.155663 -2.477030 -0.379318 4 1 0 -0.029511 -1.099574 -1.515478 5 1 0 1.679907 -1.562530 0.943651 6 6 0 1.431946 0.410342 0.282583 7 6 0 0.633232 1.339145 -0.475476 8 1 0 2.158387 0.802029 0.970746 9 1 0 0.816466 2.387859 -0.322375 10 1 0 0.426246 1.091286 -1.501824 11 6 0 -1.326076 0.977253 0.236509 12 6 0 -1.560718 -0.468256 0.234111 13 1 0 -1.250236 1.449948 1.198244 14 1 0 -1.893485 1.552188 -0.474488 15 1 0 -2.316981 -0.811963 -0.452022 16 1 0 -1.644603 -0.930036 1.201682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445215 0.000000 3 H 1.076615 2.154065 0.000000 4 H 1.076988 2.156651 1.790016 0.000000 5 H 2.173696 1.074261 2.440465 3.030470 0.000000 6 C 2.424073 1.340892 3.360882 2.765633 2.095404 7 C 2.826348 2.422248 3.898050 2.732798 3.395463 8 H 3.396965 2.094798 4.234351 3.818940 2.412637 9 H 3.894203 3.362306 4.961393 3.781714 4.237207 10 H 2.738432 2.768187 3.785699 2.237805 3.820308 11 C 2.866848 3.121144 3.698808 3.010606 3.998309 12 C 2.014026 2.760005 2.526984 2.409195 3.493212 13 H 3.583273 3.497436 4.371264 3.918485 4.210176 14 H 3.559602 3.991976 4.389041 3.404395 4.947900 15 H 2.450079 3.556703 2.729292 2.538933 4.299578 16 H 2.450520 2.959786 2.666402 3.165474 3.393964 6 7 8 9 10 6 C 0.000000 7 C 1.440580 0.000000 8 H 1.074572 2.169366 0.000000 9 H 2.157629 1.075554 2.446992 0.000000 10 H 2.158524 1.075950 3.032752 1.795682 0.000000 11 C 2.816060 2.115839 3.565289 2.625385 2.470918 12 C 3.119346 2.929783 3.998499 3.757402 3.064909 13 H 3.018826 2.522116 3.477106 2.731888 3.198374 14 H 3.596590 2.535682 4.366819 2.839950 2.578566 15 H 4.011001 3.651243 4.965699 4.480419 3.499963 16 H 3.479441 3.626372 4.185226 4.403185 3.960190 11 12 13 14 15 11 C 0.000000 12 C 1.464431 0.000000 13 H 1.074303 2.169207 0.000000 14 H 1.076114 2.166804 1.795064 0.000000 15 H 2.158069 1.077426 2.996259 2.401888 0.000000 16 H 2.161196 1.075394 2.412439 3.005483 1.789070 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.184446 1.416766 0.489073 2 6 0 1.236712 0.792164 -0.279858 3 1 0 0.070874 2.481206 0.374321 4 1 0 0.078131 1.100014 1.512923 5 1 0 1.805642 1.399918 -0.958820 6 6 0 1.382488 -0.540731 -0.291331 7 6 0 0.507291 -1.391045 0.474351 8 1 0 2.065163 -0.998594 -0.983444 9 1 0 0.592555 -2.452412 0.322546 10 1 0 0.331040 -1.123424 1.501475 11 6 0 -1.415500 -0.852320 -0.225238 12 6 0 -1.516631 0.608614 -0.224742 13 1 0 -1.390000 -1.331692 -1.186321 14 1 0 -2.028262 -1.371547 0.490965 15 1 0 -2.233414 1.021430 0.465658 16 1 0 -1.564563 1.074414 -1.192835 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4371769 3.6941366 2.3706629 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7075023868 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_freezeHF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000040 0.000055 -0.000008 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724129. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619998924 A.U. after 10 cycles NFock= 10 Conv=0.12D-08 -V/T= 2.0037 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 -0.043110869 0.025617839 0.019344185 2 6 0.000012183 -0.000025028 0.000039955 3 1 -0.000001456 0.000084187 0.000009706 4 1 0.000034717 -0.000041918 0.000080466 5 1 -0.000021333 0.000039914 -0.000052831 6 6 0.000030435 0.000010326 0.000027334 7 6 -0.053204389 -0.009856004 0.019280953 8 1 -0.000029298 -0.000043290 -0.000068175 9 1 -0.000074249 -0.000065461 0.000033465 10 1 0.000070588 0.000036556 0.000079704 11 6 0.053078325 0.009708547 -0.019298934 12 6 0.043036593 -0.025452019 -0.019381833 13 1 0.000013670 -0.000007746 -0.000119215 14 1 0.000071118 -0.000036483 0.000039251 15 1 0.000033782 0.000020266 0.000086170 16 1 0.000060182 0.000010314 -0.000100202 ------------------------------------------------------------------- Cartesian Forces: Max 0.053204389 RMS 0.016039239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056508259 RMS 0.008287243 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.97D-06 DEPred=-5.17D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 8.4853D-01 5.9474D-02 Trust test= 1.15D+00 RLast= 1.98D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00730 0.01213 0.01795 0.02209 0.02343 Eigenvalues --- 0.03582 0.03928 0.04059 0.05108 0.05225 Eigenvalues --- 0.05824 0.06674 0.06883 0.07305 0.07635 Eigenvalues --- 0.07982 0.08038 0.08288 0.08729 0.10581 Eigenvalues --- 0.11334 0.15732 0.16038 0.19549 0.20244 Eigenvalues --- 0.22656 0.32801 0.33427 0.33448 0.33509 Eigenvalues --- 0.33531 0.33623 0.33705 0.33760 0.33790 Eigenvalues --- 0.33925 0.39853 0.40460 0.40989 0.60958 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.93610909D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.18334 -0.19426 0.01092 Iteration 1 RMS(Cart)= 0.00092220 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000102 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73106 -0.00130 0.00017 -0.00021 -0.00003 2.73103 R2 2.03451 -0.00008 0.00002 -0.00018 -0.00016 2.03435 R3 2.03521 -0.00009 0.00006 -0.00028 -0.00022 2.03499 R4 3.80596 -0.05330 0.00000 0.00000 0.00000 3.80596 R5 2.03006 -0.00007 0.00006 -0.00019 -0.00013 2.02993 R6 2.53392 -0.00221 -0.00029 0.00022 -0.00007 2.53385 R7 2.72230 -0.00099 0.00018 -0.00014 0.00004 2.72234 R8 2.03065 -0.00008 0.00006 -0.00021 -0.00015 2.03049 R9 2.03250 -0.00007 0.00001 -0.00016 -0.00014 2.03236 R10 2.03325 -0.00010 0.00006 -0.00030 -0.00024 2.03301 R11 3.99836 -0.05651 0.00000 0.00000 0.00000 3.99836 R12 2.76737 0.00194 0.00008 -0.00055 -0.00047 2.76691 R13 2.03014 -0.00011 0.00003 -0.00029 -0.00025 2.02988 R14 2.03356 -0.00008 0.00002 -0.00021 -0.00019 2.03337 R15 2.03604 -0.00009 0.00002 -0.00021 -0.00019 2.03585 R16 2.03220 -0.00010 0.00004 -0.00026 -0.00023 2.03197 A1 2.03465 -0.00038 -0.00021 0.00006 -0.00014 2.03451 A2 2.03820 0.00081 0.00004 -0.00003 0.00001 2.03820 A3 1.82655 -0.00117 -0.00006 0.00007 0.00001 1.82656 A4 1.96243 -0.00010 0.00021 -0.00003 0.00019 1.96261 A5 1.84403 0.00133 -0.00039 -0.00017 -0.00056 1.84347 A6 1.70676 -0.00054 0.00043 0.00009 0.00052 1.70728 A7 2.06846 0.00112 0.00005 -0.00008 -0.00003 2.06842 A8 2.10984 -0.00218 -0.00004 0.00006 0.00002 2.10986 A9 2.09368 0.00090 0.00006 0.00000 0.00006 2.09374 A10 2.11314 -0.00183 -0.00003 0.00012 0.00010 2.11323 A11 2.09223 0.00077 0.00006 -0.00010 -0.00005 2.09219 A12 2.06780 0.00092 0.00005 -0.00003 0.00002 2.06782 A13 2.04799 -0.00055 -0.00018 0.00013 -0.00005 2.04794 A14 2.04890 0.00078 0.00005 -0.00009 -0.00004 2.04886 A15 1.79884 -0.00065 -0.00002 0.00035 0.00033 1.79917 A16 1.97488 -0.00004 0.00023 -0.00002 0.00021 1.97509 A17 1.85108 0.00098 -0.00055 -0.00063 -0.00118 1.84990 A18 1.67443 -0.00054 0.00047 0.00021 0.00069 1.67512 A19 1.89299 0.00326 0.00001 0.00020 0.00020 1.89320 A20 1.73211 -0.00134 -0.00023 -0.00073 -0.00096 1.73115 A21 1.74625 -0.00111 0.00005 -0.00014 -0.00009 1.74616 A22 2.03431 0.00018 -0.00002 0.00030 0.00029 2.03460 A23 2.02840 -0.00124 -0.00002 0.00023 0.00021 2.02861 A24 1.97536 0.00039 0.00017 -0.00009 0.00008 1.97544 A25 1.91994 0.00258 -0.00011 0.00006 -0.00005 1.91989 A26 1.75285 -0.00095 0.00015 -0.00010 0.00005 1.75290 A27 1.75473 -0.00095 -0.00017 -0.00041 -0.00058 1.75415 A28 2.01351 -0.00108 -0.00004 0.00019 0.00016 2.01367 A29 2.02070 0.00015 -0.00003 0.00021 0.00018 2.02088 A30 1.96193 0.00033 0.00018 -0.00009 0.00010 1.96203 D1 -0.06051 0.00029 0.00103 0.00025 0.00128 -0.05922 D2 -3.04175 0.00127 0.00049 0.00048 0.00096 -3.04078 D3 -2.45043 -0.00008 0.00088 0.00026 0.00114 -2.44929 D4 0.85152 0.00090 0.00034 0.00048 0.00082 0.85234 D5 1.96888 0.00094 0.00039 0.00012 0.00051 1.96939 D6 -1.01236 0.00192 -0.00015 0.00035 0.00019 -1.01217 D7 0.89571 0.00116 0.00034 0.00067 0.00101 0.89672 D8 3.02579 0.00055 0.00033 0.00087 0.00120 3.02699 D9 -1.24372 0.00034 0.00052 0.00063 0.00114 -1.24257 D10 3.05310 0.00079 -0.00013 0.00070 0.00057 3.05367 D11 -1.10000 0.00018 -0.00014 0.00089 0.00076 -1.09924 D12 0.91368 -0.00003 0.00005 0.00065 0.00070 0.91438 D13 -1.20543 0.00087 0.00015 0.00066 0.00080 -1.20463 D14 0.92466 0.00026 0.00014 0.00085 0.00099 0.92564 D15 2.93833 0.00004 0.00033 0.00061 0.00094 2.93927 D16 -0.01386 0.00014 -0.00006 -0.00018 -0.00024 -0.01409 D17 2.97385 -0.00087 0.00052 -0.00024 0.00028 2.97413 D18 -2.99279 0.00113 -0.00061 0.00006 -0.00055 -2.99335 D19 -0.00509 0.00011 -0.00003 -0.00001 -0.00003 -0.00513 D20 3.00460 -0.00117 -0.00070 -0.00101 -0.00171 3.00289 D21 -0.83448 -0.00092 -0.00048 -0.00098 -0.00145 -0.83594 D22 0.97854 -0.00165 0.00009 -0.00055 -0.00046 0.97809 D23 0.01480 -0.00016 -0.00128 -0.00094 -0.00222 0.01258 D24 2.45890 0.00009 -0.00105 -0.00091 -0.00196 2.45694 D25 -2.01126 -0.00064 -0.00049 -0.00048 -0.00096 -2.01222 D26 -0.83771 -0.00132 0.00014 0.00134 0.00148 -0.83623 D27 1.29389 -0.00047 0.00001 0.00140 0.00141 1.29530 D28 -2.96972 -0.00072 0.00014 0.00107 0.00120 -2.96851 D29 -2.99982 -0.00082 0.00062 0.00131 0.00193 -2.99789 D30 -0.86822 0.00003 0.00049 0.00137 0.00186 -0.86636 D31 1.15136 -0.00022 0.00061 0.00104 0.00165 1.15301 D32 1.25554 -0.00084 0.00034 0.00141 0.00175 1.25729 D33 -2.89604 0.00002 0.00021 0.00147 0.00168 -2.89436 D34 -0.87647 -0.00023 0.00034 0.00114 0.00147 -0.87500 D35 -0.03044 -0.00014 -0.00028 -0.00117 -0.00144 -0.03188 D36 -1.99734 -0.00003 -0.00037 -0.00119 -0.00157 -1.99891 D37 1.94314 0.00051 -0.00059 -0.00151 -0.00210 1.94104 D38 -1.96539 -0.00073 0.00002 -0.00056 -0.00054 -1.96593 D39 2.35089 -0.00063 -0.00008 -0.00058 -0.00066 2.35023 D40 0.00818 -0.00009 -0.00029 -0.00090 -0.00120 0.00699 D41 1.91887 -0.00005 -0.00022 -0.00108 -0.00130 1.91756 D42 -0.04804 0.00006 -0.00032 -0.00111 -0.00143 -0.04947 D43 -2.39075 0.00059 -0.00053 -0.00143 -0.00196 -2.39271 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.003786 0.001800 NO RMS Displacement 0.000922 0.001200 YES Predicted change in Energy=-5.879980D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053997 -1.427136 -0.493083 2 6 0 1.164459 -0.903715 0.269480 3 1 0 -0.156304 -2.476734 -0.378928 4 1 0 -0.029583 -1.099824 -1.515597 5 1 0 1.680177 -1.562973 0.942760 6 6 0 1.431900 0.410133 0.282680 7 6 0 0.633236 1.339277 -0.475051 8 1 0 2.158671 0.801474 0.970564 9 1 0 0.815473 2.387855 -0.320372 10 1 0 0.427402 1.092451 -1.501749 11 6 0 -1.326458 0.977153 0.235752 12 6 0 -1.560732 -0.468166 0.234467 13 1 0 -1.250548 1.450795 1.196866 14 1 0 -1.893414 1.551479 -0.475948 15 1 0 -2.317369 -0.812611 -0.450722 16 1 0 -1.643243 -0.929549 1.202212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445197 0.000000 3 H 1.076529 2.153889 0.000000 4 H 1.076872 2.156547 1.789959 0.000000 5 H 2.173604 1.074194 2.440181 3.030067 0.000000 6 C 2.424041 1.340856 3.360672 2.765809 2.095351 7 C 2.826461 2.422301 3.898019 2.733364 3.395487 8 H 3.396853 2.094671 4.234015 3.818951 2.412538 9 H 3.894076 3.362164 4.961049 3.782405 4.237010 10 H 2.739554 2.768607 3.786888 2.239442 3.820517 11 C 2.866612 3.121454 3.698166 3.010472 3.998995 12 C 2.014026 2.759999 2.526463 2.409592 3.493390 13 H 3.583329 3.498003 4.371039 3.918401 4.211475 14 H 3.558770 3.991770 4.387876 3.403549 4.948040 15 H 2.450064 3.556700 2.728490 2.539766 4.299443 16 H 2.449948 2.958691 2.665479 3.165340 3.393179 6 7 8 9 10 6 C 0.000000 7 C 1.440601 0.000000 8 H 1.074490 2.169329 0.000000 9 H 2.157554 1.075477 2.446896 0.000000 10 H 2.158416 1.075825 3.032209 1.795640 0.000000 11 C 2.816426 2.115839 3.566082 2.624352 2.471483 12 C 3.119227 2.929806 3.998473 3.756468 3.066374 13 H 3.018980 2.521187 3.477874 2.729200 3.197882 14 H 3.596651 2.535545 4.367413 2.839331 2.578597 15 H 4.011233 3.652024 4.965910 4.480477 3.502526 16 H 3.478044 3.625347 4.183856 4.400990 3.960740 11 12 13 14 15 11 C 0.000000 12 C 1.464184 0.000000 13 H 1.074169 2.169064 0.000000 14 H 1.076013 2.166641 1.794915 0.000000 15 H 2.157871 1.077323 2.995940 2.401935 0.000000 16 H 2.160998 1.075273 2.412524 3.005712 1.788941 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.184726 1.416616 0.489212 2 6 0 1.237051 0.791887 -0.279502 3 1 0 0.071108 2.480911 0.373961 4 1 0 0.078414 1.100186 1.513040 5 1 0 1.806598 1.399704 -0.957784 6 6 0 1.382375 -0.541017 -0.291354 7 6 0 0.506837 -1.391389 0.473912 8 1 0 2.065312 -0.998788 -0.983143 9 1 0 0.590756 -2.452558 0.320520 10 1 0 0.331648 -1.124861 1.501370 11 6 0 -1.416065 -0.851719 -0.224643 12 6 0 -1.516349 0.609027 -0.225242 13 1 0 -1.390663 -1.332028 -1.185110 14 1 0 -2.028553 -1.370180 0.492197 15 1 0 -2.233358 1.022844 0.464164 16 1 0 -1.562709 1.074339 -1.193512 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4375841 3.6941723 2.3705338 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7135870072 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_freezeHF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 0.000026 0.000165 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724129. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619999667 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0037 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 -0.043110896 0.025609232 0.019433405 2 6 -0.000005783 -0.000009516 -0.000002723 3 1 0.000012408 0.000007415 -0.000021692 4 1 -0.000007070 -0.000002365 0.000006302 5 1 -0.000007415 0.000020105 -0.000001651 6 6 0.000028631 0.000022279 -0.000015439 7 6 -0.053217670 -0.009870870 0.019359815 8 1 -0.000005651 -0.000014840 -0.000007531 9 1 -0.000000586 -0.000011134 -0.000008293 10 1 0.000005736 0.000012687 -0.000001206 11 6 0.053205681 0.009761125 -0.019313307 12 6 0.043108630 -0.025527812 -0.019431177 13 1 -0.000027200 0.000019833 -0.000018288 14 1 0.000018754 -0.000004646 -0.000000584 15 1 -0.000015435 -0.000006198 0.000036805 16 1 0.000017866 -0.000005296 -0.000014435 ------------------------------------------------------------------- Cartesian Forces: Max 0.053217670 RMS 0.016061811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056496319 RMS 0.008286871 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -7.42D-07 DEPred=-5.88D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 8.66D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00489 0.01280 0.01858 0.02207 0.02343 Eigenvalues --- 0.03480 0.04071 0.04548 0.05112 0.05225 Eigenvalues --- 0.05863 0.06742 0.06855 0.07211 0.07650 Eigenvalues --- 0.07952 0.08033 0.08290 0.08906 0.10532 Eigenvalues --- 0.11454 0.15742 0.16034 0.19558 0.20297 Eigenvalues --- 0.22333 0.32056 0.33429 0.33446 0.33492 Eigenvalues --- 0.33534 0.33622 0.33701 0.33757 0.33793 Eigenvalues --- 0.33940 0.38764 0.40566 0.40848 0.60380 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.93317701D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.36883 -0.38207 -0.00220 0.01544 Iteration 1 RMS(Cart)= 0.00077369 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000098 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73103 -0.00126 -0.00007 0.00006 -0.00001 2.73102 R2 2.03435 -0.00001 -0.00008 0.00003 -0.00005 2.03430 R3 2.03499 -0.00001 -0.00009 0.00005 -0.00004 2.03495 R4 3.80596 -0.05331 0.00000 0.00000 0.00000 3.80596 R5 2.02993 -0.00002 -0.00006 0.00000 -0.00006 2.02987 R6 2.53385 -0.00216 -0.00003 -0.00003 -0.00006 2.53379 R7 2.72234 -0.00098 -0.00004 0.00002 -0.00002 2.72232 R8 2.03049 -0.00001 -0.00007 0.00002 -0.00005 2.03044 R9 2.03236 -0.00001 -0.00007 0.00002 -0.00005 2.03231 R10 2.03301 0.00000 -0.00010 0.00007 -0.00003 2.03299 R11 3.99836 -0.05650 0.00000 0.00000 0.00000 3.99836 R12 2.76691 0.00207 -0.00024 0.00000 -0.00025 2.76666 R13 2.02988 -0.00001 -0.00011 0.00006 -0.00005 2.02983 R14 2.03337 -0.00001 -0.00008 0.00003 -0.00006 2.03331 R15 2.03585 -0.00001 -0.00009 0.00004 -0.00005 2.03579 R16 2.03197 -0.00001 -0.00010 0.00004 -0.00006 2.03191 A1 2.03451 -0.00037 -0.00004 0.00002 -0.00001 2.03450 A2 2.03820 0.00081 0.00000 0.00004 0.00004 2.03825 A3 1.82656 -0.00119 0.00004 -0.00011 -0.00007 1.82649 A4 1.96261 -0.00011 0.00004 -0.00007 -0.00003 1.96258 A5 1.84347 0.00136 -0.00015 0.00013 -0.00002 1.84345 A6 1.70728 -0.00056 0.00010 0.00000 0.00010 1.70738 A7 2.06842 0.00112 0.00003 0.00002 0.00005 2.06847 A8 2.10986 -0.00216 -0.00004 0.00005 0.00002 2.10988 A9 2.09374 0.00089 0.00001 -0.00007 -0.00006 2.09368 A10 2.11323 -0.00182 0.00000 -0.00004 -0.00004 2.11319 A11 2.09219 0.00077 -0.00004 0.00000 -0.00004 2.09215 A12 2.06782 0.00091 0.00005 0.00005 0.00010 2.06792 A13 2.04794 -0.00057 0.00000 -0.00005 -0.00005 2.04790 A14 2.04886 0.00080 -0.00001 -0.00002 -0.00004 2.04882 A15 1.79917 -0.00066 0.00015 0.00022 0.00037 1.79954 A16 1.97509 -0.00005 0.00005 -0.00010 -0.00006 1.97503 A17 1.84990 0.00103 -0.00036 0.00001 -0.00035 1.84955 A18 1.67512 -0.00057 0.00016 0.00002 0.00018 1.67530 A19 1.89320 0.00327 0.00004 0.00009 0.00012 1.89332 A20 1.73115 -0.00131 -0.00032 -0.00005 -0.00037 1.73078 A21 1.74616 -0.00111 -0.00004 0.00006 0.00002 1.74618 A22 2.03460 0.00017 0.00013 0.00006 0.00019 2.03478 A23 2.02861 -0.00125 0.00009 -0.00004 0.00006 2.02867 A24 1.97544 0.00039 0.00000 -0.00011 -0.00011 1.97534 A25 1.91989 0.00258 -0.00003 -0.00010 -0.00013 1.91976 A26 1.75290 -0.00096 -0.00001 0.00003 0.00003 1.75293 A27 1.75415 -0.00092 -0.00018 0.00005 -0.00013 1.75402 A28 2.01367 -0.00107 0.00007 0.00007 0.00014 2.01381 A29 2.02088 0.00013 0.00009 0.00002 0.00011 2.02100 A30 1.96203 0.00032 0.00001 -0.00009 -0.00008 1.96195 D1 -0.05922 0.00027 0.00025 -0.00016 0.00009 -0.05914 D2 -3.04078 0.00124 0.00022 -0.00018 0.00004 -3.04074 D3 -2.44929 -0.00011 0.00022 -0.00011 0.00011 -2.44918 D4 0.85234 0.00087 0.00020 -0.00013 0.00006 0.85240 D5 1.96939 0.00094 0.00007 -0.00006 0.00001 1.96940 D6 -1.01217 0.00191 0.00005 -0.00008 -0.00003 -1.01220 D7 0.89672 0.00115 0.00039 0.00081 0.00119 0.89791 D8 3.02699 0.00054 0.00044 0.00087 0.00131 3.02830 D9 -1.24257 0.00033 0.00040 0.00080 0.00119 -1.24138 D10 3.05367 0.00079 0.00029 0.00084 0.00113 3.05481 D11 -1.09924 0.00019 0.00035 0.00090 0.00125 -1.09799 D12 0.91438 -0.00002 0.00030 0.00083 0.00113 0.91552 D13 -1.20463 0.00085 0.00033 0.00080 0.00113 -1.20350 D14 0.92564 0.00025 0.00039 0.00086 0.00125 0.92689 D15 2.93927 0.00004 0.00034 0.00079 0.00113 2.94040 D16 -0.01409 0.00015 -0.00009 -0.00007 -0.00016 -0.01425 D17 2.97413 -0.00086 0.00002 -0.00001 0.00001 2.97414 D18 -2.99335 0.00112 -0.00011 -0.00010 -0.00021 -2.99356 D19 -0.00513 0.00011 -0.00001 -0.00003 -0.00004 -0.00516 D20 3.00289 -0.00112 -0.00046 -0.00009 -0.00055 3.00234 D21 -0.83594 -0.00088 -0.00040 -0.00037 -0.00077 -0.83671 D22 0.97809 -0.00166 -0.00013 -0.00022 -0.00035 0.97774 D23 0.01258 -0.00012 -0.00056 -0.00015 -0.00071 0.01187 D24 2.45694 0.00012 -0.00050 -0.00043 -0.00093 2.45601 D25 -2.01222 -0.00065 -0.00023 -0.00028 -0.00051 -2.01273 D26 -0.83623 -0.00132 0.00047 0.00090 0.00137 -0.83486 D27 1.29530 -0.00048 0.00047 0.00098 0.00145 1.29676 D28 -2.96851 -0.00072 0.00038 0.00087 0.00124 -2.96727 D29 -2.99789 -0.00083 0.00057 0.00084 0.00141 -2.99649 D30 -0.86636 0.00002 0.00057 0.00092 0.00149 -0.86487 D31 1.15301 -0.00022 0.00047 0.00081 0.00128 1.15429 D32 1.25729 -0.00083 0.00055 0.00094 0.00149 1.25878 D33 -2.89436 0.00001 0.00055 0.00102 0.00157 -2.89280 D34 -0.87500 -0.00023 0.00045 0.00091 0.00136 -0.87363 D35 -0.03188 -0.00015 -0.00049 -0.00102 -0.00152 -0.03340 D36 -1.99891 -0.00003 -0.00050 -0.00104 -0.00155 -2.00046 D37 1.94104 0.00053 -0.00069 -0.00101 -0.00170 1.93933 D38 -1.96593 -0.00077 -0.00019 -0.00105 -0.00124 -1.96717 D39 2.35023 -0.00065 -0.00020 -0.00107 -0.00127 2.34896 D40 0.00699 -0.00009 -0.00039 -0.00104 -0.00143 0.00556 D41 1.91756 -0.00006 -0.00047 -0.00090 -0.00138 1.91619 D42 -0.04947 0.00006 -0.00048 -0.00092 -0.00141 -0.05088 D43 -2.39271 0.00062 -0.00067 -0.00089 -0.00156 -2.39427 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002680 0.001800 NO RMS Displacement 0.000774 0.001200 YES Predicted change in Energy=-1.582241D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053836 -1.426985 -0.493294 2 6 0 1.164443 -0.903863 0.269255 3 1 0 -0.156508 -2.476578 -0.379403 4 1 0 -0.029898 -1.099423 -1.515693 5 1 0 1.680282 -1.563311 0.942204 6 6 0 1.431959 0.409935 0.282847 7 6 0 0.633320 1.339304 -0.474616 8 1 0 2.158863 0.800956 0.970732 9 1 0 0.815266 2.387802 -0.319236 10 1 0 0.428103 1.093093 -1.501568 11 6 0 -1.326748 0.977094 0.235111 12 6 0 -1.560660 -0.468153 0.234955 13 1 0 -1.251333 1.451737 1.195738 14 1 0 -1.893398 1.550701 -0.477366 15 1 0 -2.317739 -0.813354 -0.449321 16 1 0 -1.642125 -0.929047 1.202985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445194 0.000000 3 H 1.076504 2.153858 0.000000 4 H 1.076851 2.156556 1.789900 0.000000 5 H 2.173607 1.074161 2.440184 3.030044 0.000000 6 C 2.424025 1.340826 3.360619 2.765851 2.095260 7 C 2.826395 2.422238 3.897930 2.733329 3.395392 8 H 3.396798 2.094600 4.233915 3.818956 2.412388 9 H 3.893928 3.362039 4.960863 3.782400 4.236836 10 H 2.739979 2.768726 3.787291 2.239886 3.820531 11 C 2.866389 3.121730 3.697965 3.009827 3.999484 12 C 2.014026 2.759929 2.526431 2.409668 3.493319 13 H 3.583760 3.499028 4.371656 3.918186 4.212976 14 H 3.557891 3.991581 4.386954 3.402044 4.948074 15 H 2.450070 3.556703 2.728026 2.540315 4.299181 16 H 2.449814 2.957923 2.665683 3.165361 3.392445 6 7 8 9 10 6 C 0.000000 7 C 1.440591 0.000000 8 H 1.074463 2.169361 0.000000 9 H 2.157493 1.075451 2.446906 0.000000 10 H 2.158372 1.075810 3.032020 1.795572 0.000000 11 C 2.816809 2.115839 3.566741 2.624047 2.471642 12 C 3.119150 2.929836 3.998356 3.756146 3.067275 13 H 3.019732 2.520842 3.479020 2.728039 3.197592 14 H 3.596842 2.535547 4.368057 2.839472 2.578325 15 H 4.011576 3.652852 4.966137 4.481076 3.504484 16 H 3.476999 3.624557 4.182626 4.399707 3.960998 11 12 13 14 15 11 C 0.000000 12 C 1.464054 0.000000 13 H 1.074141 2.169047 0.000000 14 H 1.075983 2.166538 1.794804 0.000000 15 H 2.157827 1.077296 2.995677 2.402001 0.000000 16 H 2.160930 1.075241 2.412655 3.005972 1.788843 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.184837 1.416423 0.489423 2 6 0 1.237246 0.791762 -0.279226 3 1 0 0.071396 2.480739 0.374422 4 1 0 0.078239 1.099787 1.513135 5 1 0 1.807086 1.399639 -0.957156 6 6 0 1.382382 -0.541130 -0.291453 7 6 0 0.506642 -1.391547 0.473512 8 1 0 2.065421 -0.998735 -0.983209 9 1 0 0.590069 -2.452629 0.319434 10 1 0 0.332018 -1.125644 1.501212 11 6 0 -1.416478 -0.851378 -0.224058 12 6 0 -1.516125 0.609280 -0.225803 13 1 0 -1.391710 -1.332650 -1.184027 14 1 0 -2.028726 -1.369023 0.493533 15 1 0 -2.233460 1.024038 0.462654 16 1 0 -1.561353 1.074011 -1.194371 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4379992 3.6940125 2.3704626 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7160918094 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_freezeHF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 0.000015 0.000091 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724129. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619999921 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0037 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 -0.043106465 0.025596554 0.019454903 2 6 -0.000016171 -0.000020159 -0.000015543 3 1 0.000011973 -0.000013928 -0.000018301 4 1 -0.000011028 0.000010549 -0.000005820 5 1 -0.000004016 -0.000002552 0.000014128 6 6 0.000013974 0.000029789 -0.000025300 7 6 -0.053218137 -0.009847725 0.019326219 8 1 -0.000000452 0.000001585 0.000009009 9 1 0.000017441 0.000010898 -0.000015251 10 1 -0.000014059 0.000000679 -0.000009970 11 6 0.053251525 0.009821626 -0.019282367 12 6 0.043120484 -0.025594795 -0.019449044 13 1 -0.000037162 0.000012555 0.000012051 14 1 0.000005279 0.000002429 -0.000019673 15 1 -0.000022798 -0.000006084 0.000011782 16 1 0.000009612 -0.000001420 0.000013178 ------------------------------------------------------------------- Cartesian Forces: Max 0.053251525 RMS 0.016067071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056492991 RMS 0.008287177 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.54D-07 DEPred=-1.58D-07 R= 1.61D+00 Trust test= 1.61D+00 RLast= 7.30D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00197 0.01275 0.01849 0.02209 0.02343 Eigenvalues --- 0.03386 0.04027 0.04670 0.05105 0.05227 Eigenvalues --- 0.05801 0.06618 0.06845 0.07202 0.07653 Eigenvalues --- 0.08026 0.08226 0.08293 0.08840 0.10612 Eigenvalues --- 0.11845 0.15746 0.16117 0.19546 0.20102 Eigenvalues --- 0.22694 0.32519 0.33431 0.33454 0.33487 Eigenvalues --- 0.33537 0.33631 0.33697 0.33772 0.33796 Eigenvalues --- 0.33958 0.40206 0.40964 0.44355 0.67378 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.93316750D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.09613 -2.54443 0.42078 0.04621 -0.01869 Iteration 1 RMS(Cart)= 0.00173262 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73102 -0.00126 0.00003 -0.00007 -0.00004 2.73098 R2 2.03430 0.00001 -0.00001 -0.00001 -0.00002 2.03427 R3 2.03495 0.00001 0.00001 -0.00003 -0.00002 2.03493 R4 3.80596 -0.05332 0.00000 0.00000 0.00000 3.80596 R5 2.02987 0.00001 -0.00007 0.00006 -0.00001 2.02986 R6 2.53379 -0.00211 -0.00001 0.00001 0.00000 2.53380 R7 2.72232 -0.00096 -0.00004 0.00004 0.00000 2.72232 R8 2.03044 0.00001 -0.00003 -0.00001 -0.00004 2.03040 R9 2.03231 0.00001 -0.00002 0.00003 0.00000 2.03231 R10 2.03299 0.00001 0.00004 -0.00004 0.00000 2.03298 R11 3.99836 -0.05649 0.00000 0.00000 0.00000 3.99836 R12 2.76666 0.00214 -0.00025 0.00006 -0.00020 2.76646 R13 2.02983 0.00001 0.00001 -0.00003 -0.00002 2.02981 R14 2.03331 0.00001 -0.00002 0.00001 -0.00001 2.03330 R15 2.03579 0.00001 -0.00001 -0.00001 -0.00002 2.03577 R16 2.03191 0.00001 -0.00002 -0.00001 -0.00003 2.03188 A1 2.03450 -0.00037 0.00006 -0.00005 0.00001 2.03451 A2 2.03825 0.00081 0.00008 -0.00002 0.00006 2.03831 A3 1.82649 -0.00120 -0.00017 -0.00018 -0.00035 1.82614 A4 1.96258 -0.00011 -0.00017 0.00013 -0.00004 1.96254 A5 1.84345 0.00137 0.00024 0.00004 0.00028 1.84373 A6 1.70738 -0.00056 -0.00003 0.00008 0.00005 1.70743 A7 2.06847 0.00111 0.00007 -0.00006 0.00000 2.06848 A8 2.10988 -0.00216 0.00008 -0.00009 -0.00001 2.10987 A9 2.09368 0.00090 -0.00016 0.00014 -0.00001 2.09367 A10 2.11319 -0.00180 -0.00008 0.00005 -0.00003 2.11316 A11 2.09215 0.00077 -0.00005 0.00001 -0.00005 2.09210 A12 2.06792 0.00089 0.00014 -0.00005 0.00010 2.06802 A13 2.04790 -0.00057 -0.00006 0.00005 -0.00001 2.04789 A14 2.04882 0.00081 -0.00007 -0.00006 -0.00013 2.04869 A15 1.79954 -0.00068 0.00060 0.00005 0.00065 1.80019 A16 1.97503 -0.00005 -0.00023 0.00004 -0.00019 1.97484 A17 1.84955 0.00105 -0.00015 0.00000 -0.00016 1.84940 A18 1.67530 -0.00058 0.00007 -0.00009 -0.00002 1.67527 A19 1.89332 0.00327 0.00021 0.00003 0.00023 1.89355 A20 1.73078 -0.00130 -0.00033 0.00014 -0.00019 1.73059 A21 1.74618 -0.00111 0.00008 -0.00004 0.00004 1.74623 A22 2.03478 0.00015 0.00025 -0.00010 0.00015 2.03493 A23 2.02867 -0.00125 0.00002 -0.00006 -0.00004 2.02863 A24 1.97534 0.00040 -0.00027 0.00008 -0.00019 1.97515 A25 1.91976 0.00259 -0.00021 -0.00008 -0.00030 1.91946 A26 1.75293 -0.00097 0.00002 -0.00001 0.00001 1.75294 A27 1.75402 -0.00091 -0.00001 0.00012 0.00011 1.75414 A28 2.01381 -0.00107 0.00023 -0.00008 0.00015 2.01396 A29 2.02100 0.00011 0.00014 -0.00006 0.00008 2.02107 A30 1.96195 0.00033 -0.00023 0.00014 -0.00009 1.96185 D1 -0.05914 0.00026 -0.00039 -0.00013 -0.00051 -0.05965 D2 -3.04074 0.00124 -0.00031 -0.00007 -0.00038 -3.04112 D3 -2.44918 -0.00011 -0.00028 -0.00026 -0.00053 -2.44971 D4 0.85240 0.00086 -0.00020 -0.00020 -0.00040 0.85200 D5 1.96940 0.00094 -0.00017 -0.00023 -0.00040 1.96900 D6 -1.01220 0.00191 -0.00009 -0.00018 -0.00027 -1.01247 D7 0.89791 0.00114 0.00196 0.00098 0.00293 0.90084 D8 3.02830 0.00053 0.00214 0.00084 0.00298 3.03128 D9 -1.24138 0.00033 0.00190 0.00102 0.00292 -1.23846 D10 3.05481 0.00078 0.00206 0.00084 0.00290 3.05771 D11 -1.09799 0.00018 0.00224 0.00070 0.00295 -1.09504 D12 0.91552 -0.00002 0.00201 0.00088 0.00289 0.91841 D13 -1.20350 0.00085 0.00194 0.00102 0.00296 -1.20054 D14 0.92689 0.00025 0.00212 0.00089 0.00300 0.92990 D15 2.94040 0.00005 0.00188 0.00106 0.00294 2.94334 D16 -0.01425 0.00015 -0.00021 -0.00016 -0.00037 -0.01462 D17 2.97414 -0.00086 -0.00013 -0.00007 -0.00020 2.97395 D18 -2.99356 0.00112 -0.00015 -0.00008 -0.00024 -2.99380 D19 -0.00516 0.00011 -0.00007 0.00000 -0.00006 -0.00523 D20 3.00234 -0.00112 -0.00040 0.00005 -0.00035 3.00199 D21 -0.83671 -0.00087 -0.00100 0.00009 -0.00091 -0.83762 D22 0.97774 -0.00166 -0.00059 -0.00001 -0.00060 0.97714 D23 0.01187 -0.00011 -0.00047 -0.00004 -0.00051 0.01136 D24 2.45601 0.00013 -0.00107 0.00000 -0.00107 2.45494 D25 -2.01273 -0.00066 -0.00066 -0.00010 -0.00076 -2.01349 D26 -0.83486 -0.00132 0.00226 0.00081 0.00307 -0.83179 D27 1.29676 -0.00048 0.00245 0.00077 0.00323 1.29998 D28 -2.96727 -0.00071 0.00211 0.00088 0.00299 -2.96428 D29 -2.99649 -0.00082 0.00210 0.00073 0.00283 -2.99366 D30 -0.86487 0.00001 0.00230 0.00069 0.00299 -0.86188 D31 1.15429 -0.00022 0.00195 0.00080 0.00275 1.15704 D32 1.25878 -0.00083 0.00236 0.00073 0.00308 1.26186 D33 -2.89280 0.00001 0.00256 0.00069 0.00325 -2.88955 D34 -0.87363 -0.00022 0.00221 0.00080 0.00301 -0.87063 D35 -0.03340 -0.00015 -0.00251 -0.00101 -0.00352 -0.03692 D36 -2.00046 -0.00002 -0.00253 -0.00089 -0.00342 -2.00388 D37 1.93933 0.00054 -0.00259 -0.00094 -0.00353 1.93580 D38 -1.96717 -0.00078 -0.00238 -0.00114 -0.00351 -1.97068 D39 2.34896 -0.00066 -0.00240 -0.00102 -0.00342 2.34554 D40 0.00556 -0.00010 -0.00245 -0.00108 -0.00353 0.00203 D41 1.91619 -0.00006 -0.00226 -0.00107 -0.00333 1.91285 D42 -0.05088 0.00007 -0.00228 -0.00095 -0.00323 -0.05411 D43 -2.39427 0.00062 -0.00233 -0.00101 -0.00334 -2.39762 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.006150 0.001800 NO RMS Displacement 0.001733 0.001200 NO Predicted change in Energy=-1.471154D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053550 -1.426674 -0.493925 2 6 0 1.164370 -0.904258 0.268756 3 1 0 -0.156671 -2.476390 -0.381057 4 1 0 -0.030637 -1.098084 -1.515945 5 1 0 1.680200 -1.564228 0.941190 6 6 0 1.432038 0.409500 0.283258 7 6 0 0.633592 1.339431 -0.473715 8 1 0 2.159000 0.799904 0.971400 9 1 0 0.815391 2.387814 -0.317379 10 1 0 0.429287 1.094200 -1.501083 11 6 0 -1.327252 0.977052 0.233780 12 6 0 -1.560320 -0.468222 0.236207 13 1 0 -1.253511 1.453818 1.193475 14 1 0 -1.893318 1.548872 -0.480587 15 1 0 -2.318462 -0.815016 -0.446067 16 1 0 -1.639594 -0.927811 1.205023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445173 0.000000 3 H 1.076492 2.153835 0.000000 4 H 1.076839 2.156564 1.789855 0.000000 5 H 2.173584 1.074154 2.440178 3.030142 0.000000 6 C 2.424001 1.340827 3.360606 2.765747 2.095247 7 C 2.826340 2.422216 3.897896 2.732933 3.395376 8 H 3.396726 2.094556 4.233860 3.818867 2.412319 9 H 3.893827 3.362005 4.960790 3.782037 4.236806 10 H 2.740502 2.768847 3.787732 2.240058 3.820565 11 C 2.866020 3.122296 3.697911 3.008146 4.000413 12 C 2.014026 2.759551 2.526655 2.409708 3.492735 13 H 3.585103 3.501682 4.373642 3.917727 4.216504 14 H 3.555889 3.991092 4.385040 3.398223 4.948016 15 H 2.450074 3.556552 2.727220 2.541439 4.298267 16 H 2.449904 2.956242 2.666985 3.165660 3.390526 6 7 8 9 10 6 C 0.000000 7 C 1.440589 0.000000 8 H 1.074443 2.169404 0.000000 9 H 2.157486 1.075452 2.446976 0.000000 10 H 2.158286 1.075809 3.031780 1.795458 0.000000 11 C 2.817489 2.115839 3.567831 2.623918 2.471620 12 C 3.118784 2.929991 3.997748 3.755982 3.068856 13 H 3.021799 2.520667 3.481687 2.726790 3.197152 14 H 3.597168 2.535583 4.369267 2.840346 2.577330 15 H 4.012182 3.654727 4.966371 4.482825 3.508317 16 H 3.474619 3.622971 4.179581 4.397502 3.961288 11 12 13 14 15 11 C 0.000000 12 C 1.463948 0.000000 13 H 1.074132 2.169039 0.000000 14 H 1.075977 2.166413 1.794679 0.000000 15 H 2.157823 1.077285 2.994967 2.402062 0.000000 16 H 2.160873 1.075226 2.412747 3.006595 1.788765 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185253 1.416000 0.490045 2 6 0 1.237643 0.791465 -0.278690 3 1 0 0.072503 2.480484 0.376039 4 1 0 0.077907 1.098458 1.513386 5 1 0 1.807861 1.399556 -0.956100 6 6 0 1.382244 -0.541477 -0.291795 7 6 0 0.506176 -1.392007 0.472667 8 1 0 2.065185 -0.998840 -0.983776 9 1 0 0.588923 -2.453008 0.317660 10 1 0 0.332474 -1.127052 1.500768 11 6 0 -1.417383 -0.850620 -0.222743 12 6 0 -1.515454 0.610033 -0.227112 13 1 0 -1.394685 -1.333882 -1.181754 14 1 0 -2.029162 -1.366206 0.496718 15 1 0 -2.233524 1.026855 0.459313 16 1 0 -1.558355 1.073263 -1.196487 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4383490 3.6938375 2.3703781 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7172065067 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_freezeHF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000035 0.000010 0.000237 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724101. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.620000276 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0037 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 -0.043100419 0.025578515 0.019492918 2 6 -0.000012959 -0.000002901 -0.000011039 3 1 -0.000000473 -0.000020850 -0.000004442 4 1 -0.000010761 0.000014359 -0.000012676 5 1 -0.000001397 -0.000008102 0.000015403 6 6 -0.000003286 0.000015773 -0.000019438 7 6 -0.053217490 -0.009826863 0.019232896 8 1 0.000004397 0.000015265 0.000020339 9 1 0.000022878 0.000012543 -0.000007970 10 1 -0.000029234 -0.000012216 -0.000013149 11 6 0.053276511 0.009889373 -0.019204744 12 6 0.043110775 -0.025659887 -0.019504198 13 1 -0.000028562 0.000002375 0.000031118 14 1 0.000000636 0.000001877 -0.000028417 15 1 -0.000018359 -0.000003674 -0.000012214 16 1 0.000007741 0.000004413 0.000025615 ------------------------------------------------------------------- Cartesian Forces: Max 0.053276511 RMS 0.016068119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056487802 RMS 0.008288224 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -3.55D-07 DEPred=-1.47D-07 R= 2.41D+00 Trust test= 2.41D+00 RLast= 1.65D-02 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00111 0.01225 0.01810 0.02215 0.02343 Eigenvalues --- 0.03325 0.03928 0.04142 0.05093 0.05231 Eigenvalues --- 0.05876 0.06724 0.06848 0.07277 0.07660 Eigenvalues --- 0.08031 0.08287 0.08393 0.08732 0.10731 Eigenvalues --- 0.11751 0.15764 0.16172 0.19561 0.20085 Eigenvalues --- 0.23346 0.33166 0.33431 0.33460 0.33536 Eigenvalues --- 0.33598 0.33670 0.33708 0.33790 0.33863 Eigenvalues --- 0.33971 0.40235 0.40961 0.44743 0.68058 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.93364981D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.12218 -2.16385 0.95088 0.11136 -0.02057 Iteration 1 RMS(Cart)= 0.00122712 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73098 -0.00126 -0.00001 0.00003 0.00002 2.73100 R2 2.03427 0.00002 0.00004 -0.00001 0.00003 2.03431 R3 2.03493 0.00002 0.00004 -0.00002 0.00002 2.03496 R4 3.80596 -0.05334 0.00000 0.00000 0.00000 3.80596 R5 2.02986 0.00001 0.00007 -0.00005 0.00001 2.02987 R6 2.53380 -0.00210 0.00004 -0.00001 0.00003 2.53383 R7 2.72232 -0.00095 0.00004 -0.00007 -0.00004 2.72228 R8 2.03040 0.00002 0.00003 0.00001 0.00004 2.03044 R9 2.03231 0.00001 0.00007 -0.00005 0.00002 2.03233 R10 2.03298 0.00002 0.00006 0.00000 0.00005 2.03304 R11 3.99836 -0.05649 0.00000 0.00000 0.00000 3.99836 R12 2.76646 0.00219 0.00009 0.00004 0.00013 2.76659 R13 2.02981 0.00003 0.00006 0.00000 0.00006 2.02988 R14 2.03330 0.00002 0.00007 -0.00003 0.00004 2.03334 R15 2.03577 0.00002 0.00005 0.00000 0.00005 2.03582 R16 2.03188 0.00002 0.00006 -0.00003 0.00003 2.03191 A1 2.03451 -0.00035 0.00002 0.00006 0.00007 2.03458 A2 2.03831 0.00080 0.00002 0.00007 0.00009 2.03840 A3 1.82614 -0.00122 -0.00034 -0.00011 -0.00045 1.82569 A4 1.96254 -0.00011 0.00000 0.00003 0.00003 1.96256 A5 1.84373 0.00136 0.00034 -0.00011 0.00023 1.84396 A6 1.70743 -0.00054 -0.00004 0.00001 -0.00003 1.70740 A7 2.06848 0.00111 -0.00004 0.00000 -0.00004 2.06843 A8 2.10987 -0.00216 -0.00003 0.00007 0.00004 2.10992 A9 2.09367 0.00090 0.00005 -0.00008 -0.00004 2.09363 A10 2.11316 -0.00178 0.00000 -0.00004 -0.00004 2.11312 A11 2.09210 0.00077 0.00000 0.00004 0.00004 2.09214 A12 2.06802 0.00087 0.00000 -0.00001 -0.00001 2.06801 A13 2.04789 -0.00058 0.00002 -0.00004 -0.00002 2.04787 A14 2.04869 0.00082 -0.00010 0.00005 -0.00005 2.04864 A15 1.80019 -0.00070 0.00031 0.00001 0.00031 1.80050 A16 1.97484 -0.00004 -0.00015 0.00009 -0.00006 1.97478 A17 1.84940 0.00106 0.00023 -0.00001 0.00022 1.84961 A18 1.67527 -0.00058 -0.00022 -0.00014 -0.00036 1.67491 A19 1.89355 0.00327 0.00012 0.00001 0.00012 1.89367 A20 1.73059 -0.00130 0.00023 0.00004 0.00027 1.73086 A21 1.74623 -0.00111 0.00004 -0.00013 -0.00009 1.74614 A22 2.03493 0.00015 -0.00006 0.00004 -0.00002 2.03491 A23 2.02863 -0.00125 -0.00012 -0.00004 -0.00016 2.02847 A24 1.97515 0.00041 -0.00009 0.00006 -0.00003 1.97512 A25 1.91946 0.00260 -0.00021 0.00000 -0.00021 1.91925 A26 1.75294 -0.00099 0.00000 -0.00002 -0.00002 1.75292 A27 1.75414 -0.00090 0.00030 -0.00007 0.00023 1.75436 A28 2.01396 -0.00106 0.00000 0.00005 0.00006 2.01402 A29 2.02107 0.00010 -0.00005 -0.00006 -0.00011 2.02096 A30 1.96185 0.00034 0.00000 0.00008 0.00007 1.96193 D1 -0.05965 0.00027 -0.00066 0.00004 -0.00062 -0.06027 D2 -3.04112 0.00124 -0.00050 0.00013 -0.00037 -3.04150 D3 -2.44971 -0.00012 -0.00070 -0.00018 -0.00088 -2.45059 D4 0.85200 0.00085 -0.00055 -0.00008 -0.00063 0.85137 D5 1.96900 0.00093 -0.00046 -0.00015 -0.00061 1.96839 D6 -1.01247 0.00190 -0.00031 -0.00005 -0.00036 -1.01283 D7 0.90084 0.00112 0.00199 0.00014 0.00213 0.90297 D8 3.03128 0.00052 0.00190 0.00019 0.00209 3.03337 D9 -1.23846 0.00033 0.00198 0.00025 0.00223 -1.23623 D10 3.05771 0.00077 0.00200 0.00009 0.00210 3.05981 D11 -1.09504 0.00017 0.00191 0.00015 0.00206 -1.09298 D12 0.91841 -0.00002 0.00200 0.00020 0.00220 0.92060 D13 -1.20054 0.00085 0.00209 0.00010 0.00218 -1.19836 D14 0.92990 0.00024 0.00200 0.00015 0.00214 0.93204 D15 2.94334 0.00005 0.00208 0.00020 0.00228 2.94562 D16 -0.01462 0.00015 -0.00023 0.00001 -0.00023 -0.01485 D17 2.97395 -0.00086 -0.00020 -0.00011 -0.00031 2.97364 D18 -2.99380 0.00112 -0.00007 0.00009 0.00002 -2.99378 D19 -0.00523 0.00011 -0.00003 -0.00002 -0.00006 -0.00529 D20 3.00199 -0.00112 0.00024 -0.00003 0.00021 3.00220 D21 -0.83762 -0.00086 -0.00014 0.00014 0.00000 -0.83762 D22 0.97714 -0.00166 -0.00026 0.00000 -0.00026 0.97687 D23 0.01136 -0.00012 0.00021 0.00008 0.00028 0.01164 D24 2.45494 0.00014 -0.00018 0.00025 0.00007 2.45501 D25 -2.01349 -0.00066 -0.00030 0.00011 -0.00019 -2.01368 D26 -0.83179 -0.00133 0.00190 0.00011 0.00201 -0.82978 D27 1.29998 -0.00050 0.00199 0.00018 0.00217 1.30215 D28 -2.96428 -0.00072 0.00197 0.00022 0.00220 -2.96208 D29 -2.99366 -0.00082 0.00161 0.00017 0.00178 -2.99188 D30 -0.86188 0.00001 0.00170 0.00023 0.00193 -0.85995 D31 1.15704 -0.00021 0.00168 0.00028 0.00196 1.15900 D32 1.26186 -0.00084 0.00180 0.00012 0.00192 1.26378 D33 -2.88955 0.00000 0.00189 0.00019 0.00207 -2.88747 D34 -0.87063 -0.00023 0.00187 0.00023 0.00210 -0.86853 D35 -0.03692 -0.00016 -0.00227 -0.00019 -0.00246 -0.03938 D36 -2.00388 -0.00002 -0.00213 -0.00020 -0.00234 -2.00622 D37 1.93580 0.00053 -0.00207 -0.00032 -0.00239 1.93341 D38 -1.97068 -0.00079 -0.00260 -0.00027 -0.00287 -1.97355 D39 2.34554 -0.00065 -0.00246 -0.00028 -0.00274 2.34280 D40 0.00203 -0.00009 -0.00240 -0.00040 -0.00280 -0.00076 D41 1.91285 -0.00007 -0.00221 -0.00037 -0.00258 1.91027 D42 -0.05411 0.00007 -0.00207 -0.00038 -0.00246 -0.05657 D43 -2.39762 0.00062 -0.00201 -0.00050 -0.00251 -2.40013 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004360 0.001800 NO RMS Displacement 0.001227 0.001200 NO Predicted change in Energy=-5.609839D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053395 -1.426490 -0.494537 2 6 0 1.164261 -0.904509 0.268395 3 1 0 -0.156730 -2.476331 -0.382499 4 1 0 -0.031207 -1.096981 -1.516240 5 1 0 1.679884 -1.564816 0.940668 6 6 0 1.432058 0.409232 0.283569 7 6 0 0.633852 1.339543 -0.473153 8 1 0 2.158862 0.799297 0.972105 9 1 0 0.815844 2.387848 -0.316444 10 1 0 0.429778 1.094729 -1.500696 11 6 0 -1.327473 0.977078 0.232962 12 6 0 -1.559967 -0.468353 0.237133 13 1 0 -1.255216 1.455230 1.192117 14 1 0 -1.893101 1.547544 -0.482863 15 1 0 -2.318909 -0.816190 -0.443760 16 1 0 -1.637667 -0.926924 1.206573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445182 0.000000 3 H 1.076509 2.153905 0.000000 4 H 1.076852 2.156643 1.789897 0.000000 5 H 2.173571 1.074161 2.440242 3.030363 0.000000 6 C 2.424054 1.340844 3.360710 2.765707 2.095247 7 C 2.826363 2.422189 3.897965 2.732578 3.395346 8 H 3.396786 2.094611 4.233988 3.818917 2.412351 9 H 3.893869 3.362000 4.960897 3.781671 4.236796 10 H 2.740541 2.768773 3.787720 2.239719 3.820498 11 C 2.865866 3.122558 3.698035 3.006947 4.000783 12 C 2.014026 2.759099 2.526854 2.409687 3.491965 13 H 3.586303 3.503641 4.375301 3.917547 4.218852 14 H 3.554414 3.990541 4.383677 3.395295 4.947671 15 H 2.450075 3.556323 2.726689 2.542171 4.297374 16 H 2.450108 2.954908 2.668142 3.165966 3.388769 6 7 8 9 10 6 C 0.000000 7 C 1.440570 0.000000 8 H 1.074465 2.169399 0.000000 9 H 2.157465 1.075463 2.446946 0.000000 10 H 2.158258 1.075837 3.031791 1.795455 0.000000 11 C 2.817805 2.115839 3.568259 2.624105 2.471304 12 C 3.118417 2.930160 3.997100 3.756169 3.069586 13 H 3.023411 2.520929 3.483472 2.726687 3.196938 14 H 3.597202 2.535518 4.369806 2.841160 2.576197 15 H 4.012533 3.656069 4.966377 4.484277 3.510556 16 H 3.472818 3.621899 4.177134 4.396249 3.961151 11 12 13 14 15 11 C 0.000000 12 C 1.464016 0.000000 13 H 1.074165 2.169111 0.000000 14 H 1.075998 2.166383 1.794709 0.000000 15 H 2.157940 1.077311 2.994476 2.402099 0.000000 16 H 2.160871 1.075239 2.412703 3.007064 1.788841 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185345 1.415790 0.490577 2 6 0 1.237690 0.791437 -0.278387 3 1 0 0.072912 2.480406 0.377343 4 1 0 0.077450 1.097449 1.513626 5 1 0 1.807844 1.399734 -0.955677 6 6 0 1.382159 -0.541530 -0.292092 7 6 0 0.506139 -1.392249 0.472177 8 1 0 2.064875 -0.998712 -0.984450 9 1 0 0.588874 -2.453215 0.316853 10 1 0 0.332692 -1.127639 1.500440 11 6 0 -1.417786 -0.850396 -0.221858 12 6 0 -1.515001 0.610376 -0.228056 13 1 0 -1.396796 -1.334958 -1.180288 14 1 0 -2.029084 -1.364514 0.499092 15 1 0 -2.233691 1.028484 0.456976 16 1 0 -1.556355 1.072398 -1.198089 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4381997 3.6939171 2.3704242 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7163624941 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_freezeHF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 -0.000004 0.000083 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724074. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.620000423 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0037 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 -0.043090807 0.025590859 0.019538929 2 6 -0.000001729 -0.000003370 -0.000003497 3 1 -0.000002417 -0.000003143 0.000004675 4 1 0.000000869 0.000002792 -0.000003141 5 1 0.000001696 -0.000008593 0.000005389 6 6 -0.000009736 0.000000050 -0.000004420 7 6 -0.053226637 -0.009828104 0.019159153 8 1 -0.000001592 0.000002929 0.000005417 9 1 0.000004962 0.000006053 -0.000001534 10 1 -0.000011287 -0.000005670 0.000001806 11 6 0.053242295 0.009869212 -0.019157700 12 6 0.043098220 -0.025623027 -0.019546336 13 1 -0.000007451 -0.000004977 0.000008113 14 1 0.000001441 0.000001039 -0.000010488 15 1 -0.000002251 0.000003524 -0.000004474 16 1 0.000004423 0.000000425 0.000008107 ------------------------------------------------------------------- Cartesian Forces: Max 0.053242295 RMS 0.016063310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056479426 RMS 0.008287784 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.47D-07 DEPred=-5.61D-08 R= 2.61D+00 Trust test= 2.61D+00 RLast= 1.19D-02 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00108 0.01145 0.01740 0.02213 0.02342 Eigenvalues --- 0.03211 0.03880 0.04100 0.05096 0.05235 Eigenvalues --- 0.05914 0.06800 0.06845 0.07295 0.07665 Eigenvalues --- 0.08025 0.08039 0.08290 0.08775 0.10613 Eigenvalues --- 0.11331 0.15762 0.16111 0.19575 0.20294 Eigenvalues --- 0.23077 0.33158 0.33434 0.33460 0.33540 Eigenvalues --- 0.33590 0.33691 0.33718 0.33806 0.33831 Eigenvalues --- 0.33986 0.38880 0.40483 0.40933 0.61217 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.93319202D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28225 -0.31739 -0.38919 0.53356 -0.10923 Iteration 1 RMS(Cart)= 0.00009316 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000088 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73100 -0.00128 0.00001 -0.00002 -0.00001 2.73099 R2 2.03431 0.00000 0.00001 -0.00001 0.00001 2.03431 R3 2.03496 0.00000 0.00000 0.00001 0.00001 2.03496 R4 3.80596 -0.05334 0.00000 0.00000 0.00000 3.80596 R5 2.02987 0.00001 0.00002 0.00001 0.00002 2.02990 R6 2.53383 -0.00213 0.00003 -0.00001 0.00002 2.53384 R7 2.72228 -0.00093 0.00000 0.00000 0.00000 2.72228 R8 2.03044 0.00000 0.00002 -0.00001 0.00001 2.03045 R9 2.03233 0.00001 0.00001 0.00000 0.00001 2.03234 R10 2.03304 0.00000 0.00000 0.00000 0.00000 2.03304 R11 3.99836 -0.05648 0.00000 0.00000 0.00000 3.99836 R12 2.76659 0.00216 0.00010 -0.00001 0.00009 2.76668 R13 2.02988 0.00000 0.00001 0.00000 0.00001 2.02989 R14 2.03334 0.00001 0.00001 0.00000 0.00002 2.03336 R15 2.03582 0.00000 0.00001 -0.00001 0.00001 2.03583 R16 2.03191 0.00001 0.00001 0.00001 0.00002 2.03192 A1 2.03458 -0.00035 0.00001 -0.00001 0.00000 2.03458 A2 2.03840 0.00079 0.00001 0.00002 0.00002 2.03842 A3 1.82569 -0.00120 -0.00009 0.00000 -0.00008 1.82561 A4 1.96256 -0.00010 0.00004 0.00000 0.00004 1.96260 A5 1.84396 0.00134 0.00000 -0.00002 -0.00002 1.84394 A6 1.70740 -0.00054 0.00000 0.00001 0.00002 1.70742 A7 2.06843 0.00112 -0.00004 0.00002 -0.00002 2.06842 A8 2.10992 -0.00218 0.00001 -0.00003 -0.00002 2.10989 A9 2.09363 0.00091 0.00002 0.00001 0.00003 2.09366 A10 2.11312 -0.00177 0.00002 0.00001 0.00003 2.11315 A11 2.09214 0.00076 0.00002 -0.00003 -0.00001 2.09213 A12 2.06801 0.00087 -0.00005 0.00002 -0.00003 2.06798 A13 2.04787 -0.00058 0.00001 0.00002 0.00003 2.04789 A14 2.04864 0.00082 0.00000 0.00001 0.00001 2.04865 A15 1.80050 -0.00070 -0.00006 0.00001 -0.00005 1.80045 A16 1.97478 -0.00004 0.00004 0.00000 0.00003 1.97481 A17 1.84961 0.00105 0.00008 0.00001 0.00009 1.84970 A18 1.67491 -0.00057 -0.00010 -0.00005 -0.00015 1.67476 A19 1.89367 0.00326 -0.00001 -0.00004 -0.00005 1.89362 A20 1.73086 -0.00131 0.00014 0.00002 0.00016 1.73102 A21 1.74614 -0.00110 -0.00005 -0.00002 -0.00006 1.74607 A22 2.03491 0.00016 -0.00006 0.00001 -0.00005 2.03486 A23 2.02847 -0.00125 -0.00005 0.00002 -0.00003 2.02844 A24 1.97512 0.00041 0.00005 0.00000 0.00005 1.97517 A25 1.91925 0.00260 0.00000 0.00003 0.00003 1.91928 A26 1.75292 -0.00099 -0.00001 0.00001 0.00000 1.75293 A27 1.75436 -0.00090 0.00005 -0.00004 0.00001 1.75437 A28 2.01402 -0.00106 -0.00003 -0.00001 -0.00004 2.01398 A29 2.02096 0.00011 -0.00006 0.00002 -0.00005 2.02091 A30 1.96193 0.00034 0.00007 -0.00001 0.00006 1.96199 D1 -0.06027 0.00027 -0.00005 0.00001 -0.00004 -0.06032 D2 -3.04150 0.00124 -0.00001 0.00005 0.00004 -3.04146 D3 -2.45059 -0.00011 -0.00015 0.00001 -0.00014 -2.45073 D4 0.85137 0.00086 -0.00010 0.00004 -0.00006 0.85131 D5 1.96839 0.00093 -0.00011 -0.00001 -0.00012 1.96827 D6 -1.01283 0.00190 -0.00006 0.00002 -0.00004 -1.01288 D7 0.90297 0.00112 0.00010 0.00002 0.00012 0.90309 D8 3.03337 0.00052 0.00006 0.00003 0.00009 3.03345 D9 -1.23623 0.00032 0.00015 0.00001 0.00015 -1.23608 D10 3.05981 0.00077 0.00007 0.00000 0.00007 3.05988 D11 -1.09298 0.00017 0.00003 0.00001 0.00004 -1.09294 D12 0.92060 -0.00003 0.00011 -0.00001 0.00010 0.92071 D13 -1.19836 0.00085 0.00012 -0.00001 0.00011 -1.19825 D14 0.93204 0.00024 0.00008 0.00000 0.00008 0.93212 D15 2.94562 0.00004 0.00016 -0.00002 0.00015 2.94577 D16 -0.01485 0.00014 -0.00001 -0.00003 -0.00004 -0.01489 D17 2.97364 -0.00087 -0.00006 -0.00003 -0.00009 2.97355 D18 -2.99378 0.00111 0.00004 0.00001 0.00005 -2.99372 D19 -0.00529 0.00011 0.00000 0.00000 0.00000 -0.00528 D20 3.00220 -0.00113 0.00012 0.00006 0.00018 3.00237 D21 -0.83762 -0.00087 0.00020 0.00009 0.00029 -0.83733 D22 0.97687 -0.00166 0.00005 0.00004 0.00009 0.97696 D23 0.01164 -0.00013 0.00016 0.00007 0.00022 0.01186 D24 2.45501 0.00013 0.00024 0.00010 0.00034 2.45535 D25 -2.01368 -0.00066 0.00008 0.00005 0.00013 -2.01355 D26 -0.82978 -0.00134 0.00004 -0.00001 0.00003 -0.82975 D27 1.30215 -0.00050 0.00004 -0.00001 0.00003 1.30219 D28 -2.96208 -0.00073 0.00012 0.00000 0.00011 -2.96197 D29 -2.99188 -0.00083 0.00002 -0.00004 -0.00002 -2.99190 D30 -0.85995 0.00001 0.00001 -0.00003 -0.00002 -0.85997 D31 1.15900 -0.00022 0.00009 -0.00003 0.00007 1.15906 D32 1.26378 -0.00084 -0.00001 -0.00002 -0.00002 1.26376 D33 -2.88747 0.00000 -0.00001 -0.00001 -0.00002 -2.88749 D34 -0.86853 -0.00023 0.00007 -0.00001 0.00006 -0.86846 D35 -0.03938 -0.00017 -0.00009 0.00000 -0.00008 -0.03946 D36 -2.00622 -0.00003 -0.00005 -0.00003 -0.00008 -2.00630 D37 1.93341 0.00053 -0.00006 -0.00002 -0.00008 1.93333 D38 -1.97355 -0.00078 -0.00022 0.00000 -0.00022 -1.97377 D39 2.34280 -0.00064 -0.00019 -0.00003 -0.00022 2.34258 D40 -0.00076 -0.00009 -0.00019 -0.00003 -0.00022 -0.00098 D41 1.91027 -0.00007 -0.00017 -0.00004 -0.00021 1.91006 D42 -0.05657 0.00007 -0.00014 -0.00007 -0.00021 -0.05678 D43 -2.40013 0.00062 -0.00014 -0.00006 -0.00021 -2.40033 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000343 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-6.352733D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4452 -DE/DX = -0.0013 ! ! R2 R(1,3) 1.0765 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0769 -DE/DX = 0.0 ! ! R4 R(1,12) 2.014 -DE/DX = -0.0533 ! ! R5 R(2,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(2,6) 1.3408 -DE/DX = -0.0021 ! ! R7 R(6,7) 1.4406 -DE/DX = -0.0009 ! ! R8 R(6,8) 1.0745 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0755 -DE/DX = 0.0 ! ! R10 R(7,10) 1.0758 -DE/DX = 0.0 ! ! R11 R(7,11) 2.1158 -DE/DX = -0.0565 ! ! R12 R(11,12) 1.464 -DE/DX = 0.0022 ! ! R13 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R14 R(11,14) 1.076 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0773 -DE/DX = 0.0 ! ! R16 R(12,16) 1.0752 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.5728 -DE/DX = -0.0004 ! ! A2 A(2,1,4) 116.7916 -DE/DX = 0.0008 ! ! A3 A(2,1,12) 104.6042 -DE/DX = -0.0012 ! ! A4 A(3,1,4) 112.4466 -DE/DX = -0.0001 ! ! A5 A(3,1,12) 105.651 -DE/DX = 0.0013 ! ! A6 A(4,1,12) 97.8267 -DE/DX = -0.0005 ! ! A7 A(1,2,5) 118.5125 -DE/DX = 0.0011 ! ! A8 A(1,2,6) 120.8893 -DE/DX = -0.0022 ! ! A9 A(5,2,6) 119.9562 -DE/DX = 0.0009 ! ! A10 A(2,6,7) 121.0731 -DE/DX = -0.0018 ! ! A11 A(2,6,8) 119.8708 -DE/DX = 0.0008 ! ! A12 A(7,6,8) 118.4883 -DE/DX = 0.0009 ! ! A13 A(6,7,9) 117.3341 -DE/DX = -0.0006 ! ! A14 A(6,7,10) 117.3783 -DE/DX = 0.0008 ! ! A15 A(6,7,11) 103.1612 -DE/DX = -0.0007 ! ! A16 A(9,7,10) 113.1464 -DE/DX = 0.0 ! ! A17 A(9,7,11) 105.9751 -DE/DX = 0.0011 ! ! A18 A(10,7,11) 95.9654 -DE/DX = -0.0006 ! ! A19 A(7,11,12) 108.4994 -DE/DX = 0.0033 ! ! A20 A(7,11,13) 99.1711 -DE/DX = -0.0013 ! ! A21 A(7,11,14) 100.0464 -DE/DX = -0.0011 ! ! A22 A(12,11,13) 116.5915 -DE/DX = 0.0002 ! ! A23 A(12,11,14) 116.2225 -DE/DX = -0.0013 ! ! A24 A(13,11,14) 113.1661 -DE/DX = 0.0004 ! ! A25 A(1,12,11) 109.9649 -DE/DX = 0.0026 ! ! A26 A(1,12,15) 100.4351 -DE/DX = -0.001 ! ! A27 A(1,12,16) 100.5176 -DE/DX = -0.0009 ! ! A28 A(11,12,15) 115.3946 -DE/DX = -0.0011 ! ! A29 A(11,12,16) 115.7925 -DE/DX = 0.0001 ! ! A30 A(15,12,16) 112.4101 -DE/DX = 0.0003 ! ! D1 D(3,1,2,5) -3.4534 -DE/DX = 0.0003 ! ! D2 D(3,1,2,6) -174.2649 -DE/DX = 0.0012 ! ! D3 D(4,1,2,5) -140.4086 -DE/DX = -0.0001 ! ! D4 D(4,1,2,6) 48.7799 -DE/DX = 0.0009 ! ! D5 D(12,1,2,5) 112.7804 -DE/DX = 0.0009 ! ! D6 D(12,1,2,6) -58.0311 -DE/DX = 0.0019 ! ! D7 D(2,1,12,11) 51.7363 -DE/DX = 0.0011 ! ! D8 D(2,1,12,15) 173.7991 -DE/DX = 0.0005 ! ! D9 D(2,1,12,16) -70.831 -DE/DX = 0.0003 ! ! D10 D(3,1,12,11) 175.3141 -DE/DX = 0.0008 ! ! D11 D(3,1,12,15) -62.6231 -DE/DX = 0.0002 ! ! D12 D(3,1,12,16) 52.7468 -DE/DX = 0.0 ! ! D13 D(4,1,12,11) -68.6609 -DE/DX = 0.0008 ! ! D14 D(4,1,12,15) 53.4019 -DE/DX = 0.0002 ! ! D15 D(4,1,12,16) 168.7718 -DE/DX = 0.0 ! ! D16 D(1,2,6,7) -0.8508 -DE/DX = 0.0001 ! ! D17 D(1,2,6,8) 170.377 -DE/DX = -0.0009 ! ! D18 D(5,2,6,7) -171.5307 -DE/DX = 0.0011 ! ! D19 D(5,2,6,8) -0.3028 -DE/DX = 0.0001 ! ! D20 D(2,6,7,9) 172.0131 -DE/DX = -0.0011 ! ! D21 D(2,6,7,10) -47.9919 -DE/DX = -0.0009 ! ! D22 D(2,6,7,11) 55.9707 -DE/DX = -0.0017 ! ! D23 D(8,6,7,9) 0.6669 -DE/DX = -0.0001 ! ! D24 D(8,6,7,10) 140.6619 -DE/DX = 0.0001 ! ! D25 D(8,6,7,11) -115.3754 -DE/DX = -0.0007 ! ! D26 D(6,7,11,12) -47.5426 -DE/DX = -0.0013 ! ! D27 D(6,7,11,13) 74.6079 -DE/DX = -0.0005 ! ! D28 D(6,7,11,14) -169.7149 -DE/DX = -0.0007 ! ! D29 D(9,7,11,12) -171.4222 -DE/DX = -0.0008 ! ! D30 D(9,7,11,13) -49.2716 -DE/DX = 0.0 ! ! D31 D(9,7,11,14) 66.4056 -DE/DX = -0.0002 ! ! D32 D(10,7,11,12) 72.4093 -DE/DX = -0.0008 ! ! D33 D(10,7,11,13) -165.4401 -DE/DX = 0.0 ! ! D34 D(10,7,11,14) -49.763 -DE/DX = -0.0002 ! ! D35 D(7,11,12,1) -2.2562 -DE/DX = -0.0002 ! ! D36 D(7,11,12,15) -114.9477 -DE/DX = 0.0 ! ! D37 D(7,11,12,16) 110.7763 -DE/DX = 0.0005 ! ! D38 D(13,11,12,1) -113.0763 -DE/DX = -0.0008 ! ! D39 D(13,11,12,15) 134.2323 -DE/DX = -0.0006 ! ! D40 D(13,11,12,16) -0.0437 -DE/DX = -0.0001 ! ! D41 D(14,11,12,1) 109.4504 -DE/DX = -0.0001 ! ! D42 D(14,11,12,15) -3.241 -DE/DX = 0.0001 ! ! D43 D(14,11,12,16) -137.5171 -DE/DX = 0.0006 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053395 -1.426490 -0.494537 2 6 0 1.164261 -0.904509 0.268395 3 1 0 -0.156730 -2.476331 -0.382499 4 1 0 -0.031207 -1.096981 -1.516240 5 1 0 1.679884 -1.564816 0.940668 6 6 0 1.432058 0.409232 0.283569 7 6 0 0.633852 1.339543 -0.473153 8 1 0 2.158862 0.799297 0.972105 9 1 0 0.815844 2.387848 -0.316444 10 1 0 0.429778 1.094729 -1.500696 11 6 0 -1.327473 0.977078 0.232962 12 6 0 -1.559967 -0.468353 0.237133 13 1 0 -1.255216 1.455230 1.192117 14 1 0 -1.893101 1.547544 -0.482863 15 1 0 -2.318909 -0.816190 -0.443760 16 1 0 -1.637667 -0.926924 1.206573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445182 0.000000 3 H 1.076509 2.153905 0.000000 4 H 1.076852 2.156643 1.789897 0.000000 5 H 2.173571 1.074161 2.440242 3.030363 0.000000 6 C 2.424054 1.340844 3.360710 2.765707 2.095247 7 C 2.826363 2.422189 3.897965 2.732578 3.395346 8 H 3.396786 2.094611 4.233988 3.818917 2.412351 9 H 3.893869 3.362000 4.960897 3.781671 4.236796 10 H 2.740541 2.768773 3.787720 2.239719 3.820498 11 C 2.865866 3.122558 3.698035 3.006947 4.000783 12 C 2.014026 2.759099 2.526854 2.409687 3.491965 13 H 3.586303 3.503641 4.375301 3.917547 4.218852 14 H 3.554414 3.990541 4.383677 3.395295 4.947671 15 H 2.450075 3.556323 2.726689 2.542171 4.297374 16 H 2.450108 2.954908 2.668142 3.165966 3.388769 6 7 8 9 10 6 C 0.000000 7 C 1.440570 0.000000 8 H 1.074465 2.169399 0.000000 9 H 2.157465 1.075463 2.446946 0.000000 10 H 2.158258 1.075837 3.031791 1.795455 0.000000 11 C 2.817805 2.115839 3.568259 2.624105 2.471304 12 C 3.118417 2.930160 3.997100 3.756169 3.069586 13 H 3.023411 2.520929 3.483472 2.726687 3.196938 14 H 3.597202 2.535518 4.369806 2.841160 2.576197 15 H 4.012533 3.656069 4.966377 4.484277 3.510556 16 H 3.472818 3.621899 4.177134 4.396249 3.961151 11 12 13 14 15 11 C 0.000000 12 C 1.464016 0.000000 13 H 1.074165 2.169111 0.000000 14 H 1.075998 2.166383 1.794709 0.000000 15 H 2.157940 1.077311 2.994476 2.402099 0.000000 16 H 2.160871 1.075239 2.412703 3.007064 1.788841 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185345 1.415790 0.490577 2 6 0 1.237690 0.791437 -0.278387 3 1 0 0.072912 2.480406 0.377343 4 1 0 0.077450 1.097449 1.513626 5 1 0 1.807844 1.399734 -0.955677 6 6 0 1.382159 -0.541530 -0.292092 7 6 0 0.506139 -1.392249 0.472177 8 1 0 2.064875 -0.998712 -0.984450 9 1 0 0.588874 -2.453215 0.316853 10 1 0 0.332692 -1.127639 1.500440 11 6 0 -1.417786 -0.850396 -0.221858 12 6 0 -1.515001 0.610376 -0.228056 13 1 0 -1.396796 -1.334958 -1.180288 14 1 0 -2.029084 -1.364514 0.499092 15 1 0 -2.233691 1.028484 0.456976 16 1 0 -1.556355 1.072398 -1.198089 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4381997 3.6939171 2.3704242 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17868 -11.17802 -11.17752 -11.17662 -11.15659 Alpha occ. eigenvalues -- -11.15576 -1.09086 -1.00212 -0.96130 -0.85669 Alpha occ. eigenvalues -- -0.79754 -0.70553 -0.66806 -0.63010 -0.57530 Alpha occ. eigenvalues -- -0.55290 -0.54818 -0.51285 -0.51003 -0.47534 Alpha occ. eigenvalues -- -0.46939 -0.32534 -0.30470 Alpha virt. eigenvalues -- 0.16271 0.17841 0.26957 0.28853 0.31439 Alpha virt. eigenvalues -- 0.32478 0.33548 0.34328 0.36012 0.39265 Alpha virt. eigenvalues -- 0.39837 0.43440 0.44668 0.45724 0.49140 Alpha virt. eigenvalues -- 0.60889 0.62552 0.84704 0.87735 0.93713 Alpha virt. eigenvalues -- 0.97690 1.00322 1.01271 1.01765 1.05428 Alpha virt. eigenvalues -- 1.08068 1.10040 1.11028 1.15130 1.19746 Alpha virt. eigenvalues -- 1.23423 1.27485 1.29465 1.31190 1.33518 Alpha virt. eigenvalues -- 1.36020 1.37255 1.39013 1.42256 1.42752 Alpha virt. eigenvalues -- 1.43558 1.49301 1.52071 1.61833 1.68930 Alpha virt. eigenvalues -- 1.80461 1.88375 1.98696 2.21825 2.31812 Alpha virt. eigenvalues -- 2.77457 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.295189 0.353397 0.385664 0.389503 -0.034879 -0.101670 2 C 0.353397 5.266648 -0.044505 -0.051930 0.405554 0.508253 3 H 0.385664 -0.044505 0.488352 -0.025489 -0.002590 0.003620 4 H 0.389503 -0.051930 -0.025489 0.485358 0.001673 0.000157 5 H -0.034879 0.405554 -0.002590 0.001673 0.448406 -0.040825 6 C -0.101670 0.508253 0.003620 0.000157 -0.040825 5.257958 7 C -0.028483 -0.102002 0.000262 -0.000012 0.002338 0.358118 8 H 0.002347 -0.041003 -0.000039 0.000007 -0.001940 0.404774 9 H 0.000218 0.003500 -0.000002 -0.000040 -0.000041 -0.044933 10 H -0.000023 0.000206 -0.000037 0.003740 0.000008 -0.052991 11 C -0.024628 -0.019812 0.000733 -0.003036 -0.000034 -0.032303 12 C 0.220163 -0.042153 -0.013275 -0.023949 0.001255 -0.017758 13 H 0.001410 0.000809 -0.000019 0.000007 0.000007 -0.001601 14 H 0.001432 0.000143 -0.000016 0.000156 0.000000 0.000722 15 H -0.018093 0.001005 0.000112 -0.000479 -0.000008 0.000132 16 H -0.018849 -0.002013 -0.000006 0.000808 -0.000020 0.000914 7 8 9 10 11 12 1 C -0.028483 0.002347 0.000218 -0.000023 -0.024628 0.220163 2 C -0.102002 -0.041003 0.003500 0.000206 -0.019812 -0.042153 3 H 0.000262 -0.000039 -0.000002 -0.000037 0.000733 -0.013275 4 H -0.000012 0.000007 -0.000040 0.003740 -0.003036 -0.023949 5 H 0.002338 -0.001940 -0.000041 0.000008 -0.000034 0.001255 6 C 0.358118 0.404774 -0.044933 -0.052991 -0.032303 -0.017758 7 C 5.275666 -0.034932 0.386775 0.389560 0.215613 -0.018981 8 H -0.034932 0.448828 -0.002452 0.001657 0.001214 -0.000041 9 H 0.386775 -0.002452 0.485245 -0.025485 -0.009719 0.000475 10 H 0.389560 0.001657 -0.025485 0.482134 -0.018913 -0.002495 11 C 0.215613 0.001214 -0.009719 -0.018913 5.321982 0.303829 12 C -0.018981 -0.000041 0.000475 -0.002495 0.303829 5.342844 13 H -0.014547 -0.000036 0.000037 0.000536 0.386499 -0.045108 14 H -0.013761 -0.000006 0.000096 -0.000246 0.382449 -0.046996 15 H 0.001329 0.000001 -0.000011 0.000094 -0.046341 0.381726 16 H 0.001251 0.000009 -0.000015 0.000011 -0.044758 0.386170 13 14 15 16 1 C 0.001410 0.001432 -0.018093 -0.018849 2 C 0.000809 0.000143 0.001005 -0.002013 3 H -0.000019 -0.000016 0.000112 -0.000006 4 H 0.000007 0.000156 -0.000479 0.000808 5 H 0.000007 0.000000 -0.000008 -0.000020 6 C -0.001601 0.000722 0.000132 0.000914 7 C -0.014547 -0.013761 0.001329 0.001251 8 H -0.000036 -0.000006 0.000001 0.000009 9 H 0.000037 0.000096 -0.000011 -0.000015 10 H 0.000536 -0.000246 0.000094 0.000011 11 C 0.386499 0.382449 -0.046341 -0.044758 12 C -0.045108 -0.046996 0.381726 0.386170 13 H 0.482932 -0.026806 0.002201 -0.003246 14 H -0.026806 0.494183 -0.002840 0.002263 15 H 0.002201 -0.002840 0.495755 -0.026561 16 H -0.003246 0.002263 -0.026561 0.486200 Mulliken charges: 1 1 C -0.422697 2 C -0.236098 3 H 0.207234 4 H 0.223527 5 H 0.221097 6 C -0.242566 7 C -0.418196 8 H 0.221611 9 H 0.206352 10 H 0.222245 11 C -0.412773 12 C -0.425706 13 H 0.216924 14 H 0.209227 15 H 0.211976 16 H 0.217844 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008064 2 C -0.015001 6 C -0.020956 7 C 0.010400 11 C 0.013378 12 C 0.004114 Electronic spatial extent (au): = 596.9258 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5593 Y= -0.0274 Z= -0.0223 Tot= 0.5605 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9842 YY= -36.8124 ZZ= -38.1090 XY= -0.3587 XZ= -1.9479 YZ= -0.1867 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6824 YY= 1.4895 ZZ= 0.1929 XY= -0.3587 XZ= -1.9479 YZ= -0.1867 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.5580 YYY= 0.1436 ZZZ= 0.9748 XYY= 0.8119 XXY= -0.5674 XXZ= -3.3251 XZZ= -1.0027 YZZ= -0.2061 YYZ= -1.2857 XYZ= -0.2504 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -401.2468 YYYY= -311.5714 ZZZZ= -99.2549 XXXY= -1.9395 XXXZ= -17.6906 YYYX= -1.4934 YYYZ= -0.9510 ZZZX= -1.0467 ZZZY= -0.3081 XXYY= -117.0008 XXZZ= -79.2326 YYZZ= -70.9346 XXYZ= -0.6008 YYXZ= -4.2110 ZZXY= 0.1556 N-N= 2.267163624941D+02 E-N=-9.914217672758D+02 KE= 2.307679178379D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RHF|3-21G|C6H10|LKB10|24-Oct-2013| 0||# opt=modredundant hf/3-21g geom=connectivity||Title Card Required| |0,1|C,0.053394961,-1.426489555,-0.4945367694|C,1.1642611241,-0.904509 014,0.2683949608|H,-0.1567304786,-2.4763307913,-0.3824990748|H,-0.0312 073792,-1.0969806934,-1.5162396424|H,1.6798837247,-1.5648157131,0.9406 68158|C,1.4320584492,0.4092322707,0.2835694115|C,0.6338517144,1.339543 3632,-0.4731530521|H,2.1588616219,0.7992973918,0.972104661|H,0.8158435 797,2.3878477679,-0.3164436379|H,0.4297778839,1.0947287823,-1.50069642 78|C,-1.3274733396,0.9770779639,0.2329616912|C,-1.5599666394,-0.468353 406,0.2371330555|H,-1.2552157818,1.4552298806,1.1921174226|H,-1.893101 1408,1.5475439257,-0.4828632885|H,-2.3189085065,-0.8161900329,-0.44375 96713|H,-1.6376667933,-0.9269241401,1.2065732037||Version=EM64W-G09Rev D.01|State=1-A|HF=-231.6200004|RMSD=7.885e-009|RMSF=1.606e-002|Dipole= -0.2180462,0.031154,0.010308|Quadrupole=-1.1621412,1.0390125,0.1231288 ,0.4749017,1.4388848,-0.2737051|PG=C01 [X(C6H10)]||@ You don't have to suffer to be a poet. Adolescence is enough suffering for anyone. -- John Ciardi Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 24 13:43:56 2013.