Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1152. 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 13-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\react_lowest.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=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 2.02212 -0.33922 -0.19649 H 2.55528 -1.26692 -0.19649 H 0.96352 -0.33266 -0.35216 C 2.683 0.82749 0. H 3.74159 0.82093 0.15567 C 1.91564 2.16269 0. H 0.91781 2.0006 -0.35065 H 1.88469 2.55627 0.9945 C 2.62897 3.16472 -0.92666 H 2.08118 4.08363 -0.94742 H 3.61783 3.34715 -0.56092 C 2.70746 2.58163 -2.34985 H 2.53696 1.53725 -2.50829 C 2.99175 3.38672 -3.40226 H 3.1632 4.43187 -3.25006 H 3.04493 2.97582 -4.38879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.8865 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.2269 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 119.8865 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.2269 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -10.68 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 109.32 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -130.68 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 169.32 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -70.68 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 49.32 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 178.4741 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -61.5259 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 58.4741 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 58.4741 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 178.4741 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -61.5259 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -61.5259 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 58.4741 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 178.4741 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -15.9678 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 164.0322 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -135.9678 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 44.0322 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 104.0321 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -75.9679 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.022117 -0.339217 -0.196486 2 1 0 2.555281 -1.266922 -0.196486 3 1 0 0.963522 -0.332663 -0.352156 4 6 0 2.682996 0.827487 0.000000 5 1 0 3.741592 0.820933 0.155670 6 6 0 1.915639 2.162688 0.000000 7 1 0 0.917807 2.000595 -0.350651 8 1 0 1.884685 2.556272 0.994502 9 6 0 2.628966 3.164717 -0.926663 10 1 0 2.081184 4.083631 -0.947420 11 1 0 3.617830 3.347148 -0.560923 12 6 0 2.707462 2.581629 -2.349845 13 1 0 2.536961 1.537251 -2.508287 14 6 0 2.991746 3.386720 -3.402261 15 1 0 3.163201 4.431869 -3.250057 16 1 0 3.044930 2.975821 -4.388787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.103938 2.427032 3.050630 1.070000 0.000000 6 C 2.511867 3.494278 2.693941 1.540000 2.271265 7 H 2.591909 3.658109 2.333706 2.148263 3.101891 8 H 3.133879 4.060168 3.317827 2.148263 2.676405 9 C 3.630286 4.491994 3.916047 2.514809 2.811175 10 H 4.486533 5.423753 4.594253 3.444163 3.823476 11 H 4.033411 4.748839 4.542020 2.745404 2.628800 12 C 3.692966 4.412648 3.940201 2.932471 3.232194 13 H 3.021692 3.634301 3.259016 2.610861 3.010136 14 C 5.009968 5.667793 5.220214 4.268533 4.450214 15 H 5.778376 6.493850 5.994763 4.876990 4.997236 16 H 5.441600 5.984648 5.618960 4.899774 5.077496 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.459394 2.478406 1.070000 0.000000 11 H 2.148263 3.024491 2.459394 1.070000 1.747303 12 C 2.514810 2.745404 3.444163 1.540000 2.148263 13 H 2.658706 2.737104 3.705860 2.271265 3.021273 14 C 3.772484 3.941432 4.609419 2.511867 2.709437 15 H 4.155534 4.399936 4.813392 2.699859 2.567910 16 H 4.604121 4.667147 5.522860 3.492135 3.741531 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.869884 1.070000 0.000000 14 C 2.909768 1.355200 2.103938 0.000000 15 H 2.935089 2.107479 3.053066 1.070000 0.000000 16 H 3.888270 2.103938 2.421527 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.379991 -0.882748 -0.154864 2 1 0 -2.953802 -1.588643 0.408478 3 1 0 -2.452683 -0.867340 -1.222280 4 6 0 -1.561485 -0.008149 0.478928 5 1 0 -1.488793 -0.023557 1.546345 6 6 0 -0.735627 1.007811 -0.331863 7 1 0 -0.787287 0.760644 -1.371641 8 1 0 -1.129644 1.990796 -0.178920 9 6 0 0.731674 0.964746 0.133727 10 1 0 1.310665 1.651474 -0.447714 11 1 0 0.786200 1.237787 1.166865 12 6 0 1.287183 -0.459671 -0.050790 13 1 0 0.615297 -1.278457 -0.202639 14 6 0 2.624083 -0.679690 -0.021501 15 1 0 3.300897 0.135096 0.129985 16 1 0 3.004125 -1.671596 -0.150305 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2507261 1.8944557 1.6202263 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 216.7423508754 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= 9.29D-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=4722858. 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) = -231.681420640 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0024 ********************************************************************** 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 -- -11.18004 -11.17156 -11.16700 -11.16503 -11.16248 Alpha occ. eigenvalues -- -11.15506 -1.09590 -1.03700 -0.97243 -0.85603 Alpha occ. eigenvalues -- -0.77000 -0.75379 -0.64523 -0.62416 -0.61313 Alpha occ. eigenvalues -- -0.59756 -0.54893 -0.52832 -0.49677 -0.47979 Alpha occ. eigenvalues -- -0.46658 -0.35773 -0.34612 Alpha virt. eigenvalues -- 0.16513 0.19715 0.29000 0.29734 0.30591 Alpha virt. eigenvalues -- 0.31272 0.33086 0.35587 0.37064 0.37402 Alpha virt. eigenvalues -- 0.38923 0.39609 0.44810 0.48511 0.51069 Alpha virt. eigenvalues -- 0.56040 0.57910 0.87850 0.89199 0.93962 Alpha virt. eigenvalues -- 0.96974 0.99517 1.00997 1.02023 1.03054 Alpha virt. eigenvalues -- 1.05799 1.10000 1.10108 1.10433 1.16129 Alpha virt. eigenvalues -- 1.18531 1.21241 1.29820 1.32114 1.35489 Alpha virt. eigenvalues -- 1.36930 1.38031 1.39065 1.42035 1.44019 Alpha virt. eigenvalues -- 1.44499 1.46741 1.60408 1.66174 1.67434 Alpha virt. eigenvalues -- 1.73987 1.78330 2.02785 2.10165 2.23502 Alpha virt. eigenvalues -- 2.53364 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.215037 0.393598 0.399532 0.533431 -0.038421 -0.083379 2 H 0.393598 0.463500 -0.018767 -0.051235 -0.001213 0.002641 3 H 0.399532 -0.018767 0.461455 -0.054075 0.001975 -0.001707 4 C 0.533431 -0.051235 -0.054075 5.305362 0.396547 0.280197 5 H -0.038421 -0.001213 0.001975 0.396547 0.443003 -0.032073 6 C -0.083379 0.002641 -0.001707 0.280197 -0.032073 5.435322 7 H 0.001173 0.000089 0.002109 -0.047921 0.001731 0.392084 8 H 0.000326 -0.000062 0.000116 -0.045747 0.000351 0.388551 9 C 0.001760 -0.000082 0.000030 -0.093624 -0.000612 0.246637 10 H -0.000066 0.000001 0.000000 0.003873 -0.000009 -0.038429 11 H 0.000054 0.000001 0.000002 -0.001824 0.001652 -0.044594 12 C -0.001103 -0.000001 0.000018 -0.008333 0.000154 -0.085958 13 H 0.002677 0.000063 0.000097 0.005957 0.000241 -0.005127 14 C 0.000035 0.000000 0.000000 0.000169 -0.000023 0.002921 15 H 0.000000 0.000000 0.000000 -0.000004 0.000000 -0.000002 16 H 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000071 7 8 9 10 11 12 1 C 0.001173 0.000326 0.001760 -0.000066 0.000054 -0.001103 2 H 0.000089 -0.000062 -0.000082 0.000001 0.000001 -0.000001 3 H 0.002109 0.000116 0.000030 0.000000 0.000002 0.000018 4 C -0.047921 -0.045747 -0.093624 0.003873 -0.001824 -0.008333 5 H 0.001731 0.000351 -0.000612 -0.000009 0.001652 0.000154 6 C 0.392084 0.388551 0.246637 -0.038429 -0.044594 -0.085958 7 H 0.486847 -0.021246 -0.043281 -0.001594 0.003211 -0.000240 8 H -0.021246 0.493122 -0.044931 -0.001377 -0.001498 0.004145 9 C -0.043281 -0.044931 5.461820 0.391949 0.385261 0.267566 10 H -0.001594 -0.001377 0.391949 0.481086 -0.022219 -0.044746 11 H 0.003211 -0.001498 0.385261 -0.022219 0.498617 -0.047253 12 C -0.000240 0.004145 0.267566 -0.044746 -0.047253 5.317843 13 H 0.000769 0.000149 -0.032835 0.001609 0.001403 0.393366 14 C 0.000063 -0.000048 -0.085855 -0.001097 -0.001796 0.537211 15 H 0.000005 0.000000 -0.001113 0.001177 0.000467 -0.054521 16 H -0.000002 0.000000 0.002555 0.000021 -0.000048 -0.050997 13 14 15 16 1 C 0.002677 0.000035 0.000000 0.000000 2 H 0.000063 0.000000 0.000000 0.000000 3 H 0.000097 0.000000 0.000000 0.000000 4 C 0.005957 0.000169 -0.000004 -0.000001 5 H 0.000241 -0.000023 0.000000 0.000000 6 C -0.005127 0.002921 -0.000002 -0.000071 7 H 0.000769 0.000063 0.000005 -0.000002 8 H 0.000149 -0.000048 0.000000 0.000000 9 C -0.032835 -0.085855 -0.001113 0.002555 10 H 0.001609 -0.001097 0.001177 0.000021 11 H 0.001403 -0.001796 0.000467 -0.000048 12 C 0.393366 0.537211 -0.054521 -0.050997 13 H 0.425181 -0.036980 0.001853 -0.001188 14 C -0.036980 5.218698 0.400319 0.394827 15 H 0.001853 0.400319 0.467297 -0.019312 16 H -0.001188 0.394827 -0.019312 0.465646 Mulliken charges: 1 1 C -0.424655 2 H 0.211468 3 H 0.209216 4 C -0.222772 5 H 0.226696 6 C -0.457013 7 H 0.226203 8 H 0.228148 9 C -0.455245 10 H 0.229821 11 H 0.228564 12 C -0.227151 13 H 0.242762 14 C -0.428445 15 H 0.203834 16 H 0.208569 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003972 4 C 0.003924 6 C -0.002662 9 C 0.003141 12 C 0.015612 14 C -0.016042 Electronic spatial extent (au): = 782.0795 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1722 Y= 0.3808 Z= 0.0576 Tot= 0.4219 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.1538 YY= -37.7515 ZZ= -39.0647 XY= 1.6621 XZ= 0.1412 YZ= 0.3654 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1638 YY= 1.2385 ZZ= -0.0747 XY= 1.6621 XZ= 0.1412 YZ= 0.3654 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.3454 YYY= 0.2292 ZZZ= 0.8729 XYY= 1.0364 XXY= -4.4198 XXZ= 0.0255 XZZ= -6.6615 YZZ= 1.2983 YYZ= -0.5428 XYZ= 0.9931 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -789.4404 YYYY= -210.7589 ZZZZ= -78.2885 XXXY= 18.3397 XXXZ= 2.6793 YYYX= -3.4725 YYYZ= -0.2085 ZZZX= 1.6090 ZZZY= 1.3134 XXYY= -153.1883 XXZZ= -149.6255 YYZZ= -51.2011 XXYZ= -0.1553 YYXZ= -3.5482 ZZXY= 5.7100 N-N= 2.167423508754D+02 E-N=-9.715965615571D+02 KE= 2.311303438244D+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 0.031797556 0.041953642 0.007794558 2 1 -0.003150631 -0.004247970 -0.000581076 3 1 -0.001948707 -0.004763361 -0.000814611 4 6 -0.046881744 -0.033544243 -0.004214941 5 1 0.003003494 0.004501221 0.001303948 6 6 0.027864787 -0.011551077 -0.003591771 7 1 -0.008960335 -0.002273455 -0.000884857 8 1 -0.002138937 0.003942284 0.010858022 9 6 -0.009443531 -0.024627347 -0.014563673 10 1 -0.002166970 0.009884959 -0.000744666 11 1 0.009520155 0.003059019 0.004151663 12 6 0.012388667 0.049677989 -0.031909568 13 1 -0.000061642 -0.001568171 0.003914246 14 6 -0.012153185 -0.037475173 0.037462036 15 1 0.000921947 0.003133247 -0.004304711 16 1 0.001409074 0.003898435 -0.003874600 ------------------------------------------------------------------- Cartesian Forces: Max 0.049677989 RMS 0.017800133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042886404 RMS 0.009172739 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.55930401D-02 EMin= 2.36824107D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08626023 RMS(Int)= 0.00192370 Iteration 2 RMS(Cart)= 0.00331942 RMS(Int)= 0.00021812 Iteration 3 RMS(Cart)= 0.00000518 RMS(Int)= 0.00021809 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00211 0.00000 0.00545 0.00545 2.02745 R2 2.02201 0.00202 0.00000 0.00520 0.00520 2.02721 R3 2.56096 -0.04231 0.00000 -0.07625 -0.07625 2.48471 R4 2.02201 0.00313 0.00000 0.00808 0.00808 2.03009 R5 2.91018 -0.01194 0.00000 -0.03970 -0.03970 2.87048 R6 2.02201 0.00899 0.00000 0.02318 0.02318 2.04518 R7 2.02201 0.01160 0.00000 0.02992 0.02992 2.05192 R8 2.91018 0.01002 0.00000 0.03332 0.03332 2.94350 R9 2.02201 0.00961 0.00000 0.02478 0.02478 2.04679 R10 2.02201 0.01074 0.00000 0.02769 0.02769 2.04969 R11 2.91018 -0.00775 0.00000 -0.02577 -0.02577 2.88441 R12 2.02201 0.00096 0.00000 0.00248 0.00248 2.02448 R13 2.56096 -0.04289 0.00000 -0.07729 -0.07729 2.48367 R14 2.02201 0.00260 0.00000 0.00669 0.00669 2.02870 R15 2.02201 0.00215 0.00000 0.00553 0.00553 2.02754 A1 2.09241 -0.00652 0.00000 -0.03716 -0.03716 2.05526 A2 2.09836 0.00334 0.00000 0.01901 0.01900 2.11736 A3 2.09241 0.00319 0.00000 0.01815 0.01815 2.11056 A4 2.09241 -0.00283 0.00000 -0.00532 -0.00532 2.08709 A5 2.09836 0.01492 0.00000 0.06333 0.06333 2.16168 A6 2.09241 -0.01209 0.00000 -0.05801 -0.05801 2.03440 A7 1.91063 -0.00355 0.00000 -0.00923 -0.00999 1.90064 A8 1.91063 -0.00425 0.00000 -0.02141 -0.02158 1.88906 A9 1.91063 0.01188 0.00000 0.05728 0.05701 1.96764 A10 1.91063 0.00041 0.00000 -0.02097 -0.02126 1.88937 A11 1.91063 -0.00191 0.00000 0.00263 0.00231 1.91294 A12 1.91063 -0.00258 0.00000 -0.00830 -0.00809 1.90254 A13 1.91063 -0.00225 0.00000 -0.00381 -0.00357 1.90706 A14 1.91063 -0.00402 0.00000 -0.01002 -0.01067 1.89996 A15 1.91063 0.01471 0.00000 0.07080 0.07043 1.98106 A16 1.91063 0.00063 0.00000 -0.02497 -0.02536 1.88528 A17 1.91063 -0.00597 0.00000 -0.03013 -0.03048 1.88015 A18 1.91063 -0.00309 0.00000 -0.00188 -0.00255 1.90808 A19 2.09241 -0.01059 0.00000 -0.05088 -0.05089 2.04153 A20 2.09836 0.01301 0.00000 0.05521 0.05521 2.15356 A21 2.09241 -0.00242 0.00000 -0.00433 -0.00433 2.08809 A22 2.09836 0.00284 0.00000 0.01620 0.01620 2.11455 A23 2.09241 0.00389 0.00000 0.02213 0.02213 2.11454 A24 2.09241 -0.00673 0.00000 -0.03832 -0.03832 2.05409 D1 0.00000 0.00016 0.00000 0.00309 0.00306 0.00306 D2 3.14159 0.00026 0.00000 0.00682 0.00685 -3.13474 D3 3.14159 0.00005 0.00000 0.00064 0.00061 -3.14098 D4 0.00000 0.00016 0.00000 0.00437 0.00440 0.00440 D5 -0.18640 0.00259 0.00000 0.04027 0.04016 -0.14624 D6 1.90799 -0.00168 0.00000 -0.00418 -0.00391 1.90408 D7 -2.28080 -0.00017 0.00000 0.00763 0.00754 -2.27326 D8 2.95519 0.00269 0.00000 0.04400 0.04385 2.99904 D9 -1.23360 -0.00158 0.00000 -0.00045 -0.00022 -1.23382 D10 0.86080 -0.00007 0.00000 0.01136 0.01122 0.87202 D11 3.11496 0.00227 0.00000 0.06134 0.06157 -3.10666 D12 -1.07383 -0.00081 0.00000 0.02229 0.02236 -1.05147 D13 1.02057 0.00195 0.00000 0.05721 0.05726 1.07783 D14 1.02057 0.00051 0.00000 0.03596 0.03591 1.05647 D15 3.11496 -0.00257 0.00000 -0.00309 -0.00330 3.11166 D16 -1.07383 0.00019 0.00000 0.03184 0.03160 -1.04223 D17 -1.07383 0.00276 0.00000 0.06511 0.06528 -1.00855 D18 1.02057 -0.00032 0.00000 0.02607 0.02607 1.04664 D19 3.11496 0.00244 0.00000 0.06099 0.06098 -3.10725 D20 -0.27869 -0.00036 0.00000 -0.02938 -0.02976 -0.30845 D21 2.86290 -0.00023 0.00000 -0.02484 -0.02527 2.83763 D22 -2.37309 -0.00295 0.00000 -0.04961 -0.04923 -2.42232 D23 0.76851 -0.00283 0.00000 -0.04508 -0.04475 0.72376 D24 1.81570 0.00183 0.00000 0.00056 0.00063 1.81634 D25 -1.32589 0.00196 0.00000 0.00510 0.00512 -1.32077 D26 0.00000 -0.00024 0.00000 -0.00652 -0.00655 -0.00655 D27 3.14159 -0.00023 0.00000 -0.00613 -0.00616 3.13543 D28 3.14159 -0.00012 0.00000 -0.00199 -0.00195 3.13964 D29 0.00000 -0.00010 0.00000 -0.00160 -0.00156 -0.00156 Item Value Threshold Converged? Maximum Force 0.042886 0.000450 NO RMS Force 0.009173 0.000300 NO Maximum Displacement 0.295657 0.001800 NO RMS Displacement 0.084871 0.001200 NO Predicted change in Energy=-8.383416D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.016934 -0.376462 -0.108239 2 1 0 2.551348 -1.304270 -0.040031 3 1 0 0.963639 -0.420026 -0.306909 4 6 0 2.627900 0.777232 0.048434 5 1 0 3.683679 0.795693 0.246064 6 6 0 1.927440 2.122934 -0.027556 7 1 0 0.912469 1.970908 -0.371096 8 1 0 1.888521 2.542708 0.973095 9 6 0 2.653630 3.127220 -0.971105 10 1 0 2.129227 4.074803 -0.956114 11 1 0 3.658657 3.294029 -0.598864 12 6 0 2.723722 2.657806 -2.421802 13 1 0 2.554272 1.615797 -2.604042 14 6 0 2.982149 3.460346 -3.430034 15 1 0 3.154008 4.508714 -3.275500 16 1 0 3.028323 3.090523 -4.436151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072883 0.000000 3 H 1.072752 1.836827 0.000000 4 C 1.314853 2.084787 2.080735 0.000000 5 H 2.068216 2.402887 3.030242 1.074275 0.000000 6 C 2.502300 3.483554 2.733788 1.518991 2.218291 7 H 2.607506 3.677271 2.392343 2.131566 3.072722 8 H 3.115659 4.032990 3.357322 2.125697 2.608300 9 C 3.664111 4.529400 3.984994 2.561751 2.824628 10 H 4.532689 5.472825 4.688662 3.483069 3.822842 11 H 4.050737 4.762644 4.598104 2.795661 2.637464 12 C 3.880581 4.626077 4.128403 3.106092 3.392123 13 H 3.238342 3.885994 3.457095 2.782847 3.173521 14 C 5.165952 5.863384 5.374531 4.407305 4.594151 15 H 5.932068 6.679988 6.156519 5.024867 5.144754 16 H 5.636818 6.234387 5.799785 5.061932 5.255366 6 7 8 9 10 6 C 0.000000 7 H 1.082265 0.000000 8 H 1.085830 1.756839 0.000000 9 C 1.557635 2.174560 2.169553 0.000000 10 H 2.170882 2.499824 2.475298 1.083114 0.000000 11 H 2.166787 3.056807 2.483730 1.084650 1.753964 12 C 2.579257 2.820968 3.498019 1.526363 2.123570 13 H 2.699700 2.794220 3.754769 2.227275 2.990492 14 C 3.804988 3.982349 4.628782 2.503044 2.687994 15 H 4.212547 4.460999 4.849453 2.732973 2.572549 16 H 4.645845 4.717525 5.555104 3.485439 3.726639 11 12 13 14 15 11 H 0.000000 12 C 2.145224 0.000000 13 H 2.838461 1.071311 0.000000 14 C 2.915621 1.314301 2.065842 0.000000 15 H 2.982367 2.083220 3.029770 1.073541 0.000000 16 H 3.894034 2.082697 2.399201 1.072927 1.836892 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.465621 -0.850381 -0.131984 2 1 0 -3.085494 -1.500148 0.455073 3 1 0 -2.540763 -0.918613 -1.199924 4 6 0 -1.642219 0.004132 0.434280 5 1 0 -1.583924 0.053908 1.505816 6 6 0 -0.746031 0.955549 -0.339662 7 1 0 -0.794211 0.705022 -1.391429 8 1 0 -1.129823 1.963256 -0.212151 9 6 0 0.735097 0.912242 0.140559 10 1 0 1.314475 1.633966 -0.422088 11 1 0 0.772736 1.194449 1.187177 12 6 0 1.393443 -0.453163 -0.038418 13 1 0 0.742144 -1.291458 -0.182566 14 6 0 2.694667 -0.636988 -0.018172 15 1 0 3.369692 0.185791 0.122779 16 1 0 3.119153 -1.614525 -0.142297 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8184741 1.7710998 1.5476504 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 215.8536385002 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= 9.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\react_lowest.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.007036 0.001819 -0.001280 Ang= 0.85 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=4722710. 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) = -231.689249308 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0018 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 0.001723497 0.000220487 -0.000322262 2 1 -0.001909015 -0.001277972 0.000002835 3 1 -0.001026768 -0.002866467 -0.000615760 4 6 -0.002286545 0.005292991 -0.002303628 5 1 0.001647386 0.001753529 0.000957309 6 6 0.006174575 -0.002303542 -0.003470643 7 1 -0.001789853 0.001314568 0.000432113 8 1 -0.000649798 0.002455004 -0.000621369 9 6 -0.003016851 -0.006070605 -0.002565395 10 1 0.000767623 0.001431264 0.003480886 11 1 0.000735929 0.000088192 0.000879386 12 6 -0.000780515 0.000850176 0.006221635 13 1 0.000280755 -0.003196363 0.001435318 14 6 -0.000907363 -0.001290040 0.000009628 15 1 0.000385328 0.001530979 -0.002668159 16 1 0.000651613 0.002067799 -0.000851894 ------------------------------------------------------------------- Cartesian Forces: Max 0.006221635 RMS 0.002368503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007435653 RMS 0.002111634 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.83D-03 DEPred=-8.38D-03 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 2.74D-01 DXNew= 5.0454D-01 8.2110D-01 Trust test= 9.34D-01 RLast= 2.74D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00242 0.01244 0.01248 Eigenvalues --- 0.02679 0.02681 0.02681 0.02681 0.03902 Eigenvalues --- 0.03970 0.05287 0.05294 0.09267 0.09432 Eigenvalues --- 0.12756 0.12889 0.14660 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.20748 0.22000 Eigenvalues --- 0.22010 0.23855 0.27803 0.28519 0.29820 Eigenvalues --- 0.36624 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37536 Eigenvalues --- 0.53930 0.59620 RFO step: Lambda=-2.17306492D-03 EMin= 2.35194972D-03 Quartic linear search produced a step of -0.00102. Iteration 1 RMS(Cart)= 0.09348200 RMS(Int)= 0.00354965 Iteration 2 RMS(Cart)= 0.00462591 RMS(Int)= 0.00005082 Iteration 3 RMS(Cart)= 0.00000928 RMS(Int)= 0.00005016 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02745 0.00015 -0.00001 0.00093 0.00093 2.02838 R2 2.02721 0.00124 -0.00001 0.00378 0.00378 2.03099 R3 2.48471 0.00412 0.00008 0.00019 0.00027 2.48498 R4 2.03009 0.00183 -0.00001 0.00561 0.00561 2.03569 R5 2.87048 -0.00373 0.00004 -0.01672 -0.01668 2.85380 R6 2.04518 0.00136 -0.00002 0.00583 0.00581 2.05099 R7 2.05192 0.00040 -0.00003 0.00394 0.00391 2.05583 R8 2.94350 -0.00744 -0.00003 -0.02246 -0.02250 2.92101 R9 2.04679 0.00093 -0.00003 0.00485 0.00482 2.05161 R10 2.04969 0.00100 -0.00003 0.00531 0.00528 2.05498 R11 2.88441 -0.00395 0.00003 -0.01611 -0.01608 2.86833 R12 2.02448 0.00282 0.00000 0.00771 0.00771 2.03219 R13 2.48367 0.00413 0.00008 0.00011 0.00019 2.48386 R14 2.02870 0.00117 -0.00001 0.00375 0.00375 2.03244 R15 2.02754 0.00011 -0.00001 0.00084 0.00083 2.02837 A1 2.05526 -0.00344 0.00004 -0.02461 -0.02457 2.03069 A2 2.11736 0.00114 -0.00002 0.00878 0.00876 2.12612 A3 2.11056 0.00230 -0.00002 0.01583 0.01581 2.12637 A4 2.08709 0.00022 0.00001 0.00339 0.00338 2.09048 A5 2.16168 0.00311 -0.00006 0.01997 0.01989 2.18158 A6 2.03440 -0.00333 0.00006 -0.02338 -0.02333 2.01107 A7 1.90064 0.00210 0.00001 0.01696 0.01693 1.91757 A8 1.88906 0.00256 0.00002 0.01610 0.01604 1.90509 A9 1.96764 -0.00364 -0.00006 -0.00953 -0.00955 1.95810 A10 1.88937 -0.00091 0.00002 -0.00957 -0.00975 1.87963 A11 1.91294 0.00051 0.00000 -0.00104 -0.00103 1.91191 A12 1.90254 -0.00052 0.00001 -0.01290 -0.01287 1.88967 A13 1.90706 -0.00037 0.00000 -0.00673 -0.00663 1.90043 A14 1.89996 0.00150 0.00001 -0.00186 -0.00187 1.89809 A15 1.98106 -0.00526 -0.00007 -0.01573 -0.01577 1.96529 A16 1.88528 -0.00128 0.00003 -0.01103 -0.01115 1.87413 A17 1.88015 0.00407 0.00003 0.03104 0.03105 1.91120 A18 1.90808 0.00148 0.00000 0.00445 0.00435 1.91243 A19 2.04153 -0.00322 0.00005 -0.02238 -0.02235 2.01918 A20 2.15356 0.00270 -0.00006 0.01736 0.01729 2.17085 A21 2.08809 0.00052 0.00000 0.00499 0.00498 2.09306 A22 2.11455 0.00231 -0.00002 0.01566 0.01564 2.13020 A23 2.11454 0.00120 -0.00002 0.00946 0.00944 2.12398 A24 2.05409 -0.00350 0.00004 -0.02512 -0.02508 2.02901 D1 0.00306 0.00029 0.00000 0.00828 0.00824 0.01131 D2 -3.13474 0.00040 -0.00001 0.01626 0.01629 -3.11845 D3 -3.14098 0.00022 0.00000 0.00567 0.00564 -3.13534 D4 0.00440 0.00033 0.00000 0.01365 0.01368 0.01808 D5 -0.14624 -0.00018 -0.00004 0.09798 0.09788 -0.04836 D6 1.90408 0.00131 0.00000 0.10486 0.10498 2.00906 D7 -2.27326 0.00011 -0.00001 0.09365 0.09365 -2.17961 D8 2.99904 -0.00008 -0.00004 0.10569 0.10555 3.10459 D9 -1.23382 0.00142 0.00000 0.11257 0.11264 -1.12118 D10 0.87202 0.00021 -0.00001 0.10136 0.10131 0.97333 D11 -3.10666 0.00096 -0.00006 0.05545 0.05537 -3.05129 D12 -1.05147 0.00007 -0.00002 0.03728 0.03723 -1.01424 D13 1.07783 -0.00049 -0.00006 0.03103 0.03096 1.10879 D14 1.05647 0.00038 -0.00004 0.04097 0.04095 1.09742 D15 3.11166 -0.00052 0.00000 0.02280 0.02281 3.13447 D16 -1.04223 -0.00108 -0.00003 0.01654 0.01654 -1.02569 D17 -1.00855 0.00149 -0.00007 0.06078 0.06072 -0.94783 D18 1.04664 0.00060 -0.00003 0.04262 0.04259 1.08922 D19 -3.10725 0.00003 -0.00006 0.03636 0.03631 -3.07094 D20 -0.30845 -0.00078 0.00003 -0.13056 -0.13054 -0.43899 D21 2.83763 -0.00065 0.00003 -0.12064 -0.12068 2.71695 D22 -2.42232 0.00018 0.00005 -0.13382 -0.13365 -2.55597 D23 0.72376 0.00032 0.00005 -0.12390 -0.12379 0.59997 D24 1.81634 -0.00136 0.00000 -0.14043 -0.14046 1.67588 D25 -1.32077 -0.00122 -0.00001 -0.13051 -0.13060 -1.45137 D26 -0.00655 -0.00024 0.00001 -0.01106 -0.01110 -0.01765 D27 3.13543 -0.00023 0.00001 -0.01078 -0.01082 3.12461 D28 3.13964 -0.00009 0.00000 -0.00083 -0.00078 3.13885 D29 -0.00156 -0.00008 0.00000 -0.00055 -0.00050 -0.00207 Item Value Threshold Converged? Maximum Force 0.007436 0.000450 NO RMS Force 0.002112 0.000300 NO Maximum Displacement 0.386337 0.001800 NO RMS Displacement 0.093383 0.001200 NO Predicted change in Energy=-1.290954D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.025788 -0.353257 -0.186302 2 1 0 2.547119 -1.285577 -0.080826 3 1 0 1.003096 -0.412696 -0.511350 4 6 0 2.605187 0.798288 0.073410 5 1 0 3.634110 0.819695 0.391703 6 6 0 1.933073 2.147210 -0.022901 7 1 0 0.916863 2.027989 -0.384924 8 1 0 1.880829 2.591594 0.968724 9 6 0 2.701406 3.117516 -0.948888 10 1 0 2.226463 4.092909 -0.907525 11 1 0 3.714399 3.233189 -0.570728 12 6 0 2.747594 2.636978 -2.387926 13 1 0 2.650724 1.575185 -2.528198 14 6 0 2.909929 3.423688 -3.428301 15 1 0 3.007888 4.490013 -3.327771 16 1 0 2.951452 3.035233 -4.428048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073374 0.000000 3 H 1.074751 1.825180 0.000000 4 C 1.314994 2.090372 2.091680 0.000000 5 H 2.072825 2.415989 3.042454 1.077242 0.000000 6 C 2.507514 3.487755 2.767048 1.510166 2.197206 7 H 2.634293 3.705392 2.445478 2.138381 3.073524 8 H 3.166582 4.071603 3.462194 2.131250 2.558627 9 C 3.617217 4.490498 3.941839 2.536370 2.819061 10 H 4.508749 5.451088 4.685515 3.458351 3.792544 11 H 3.982685 4.692738 4.543915 2.752091 2.599552 12 C 3.782810 4.555144 3.983129 3.075587 3.437261 13 H 3.097403 3.766208 3.276282 2.715512 3.172323 14 C 5.055450 5.789162 5.182900 4.387206 4.679493 15 H 5.855818 6.641717 5.998998 5.035775 5.262877 16 H 5.507370 6.142575 5.569993 5.038546 5.348330 6 7 8 9 10 6 C 0.000000 7 H 1.085337 0.000000 8 H 1.087901 1.754777 0.000000 9 C 1.545730 2.165576 2.151088 0.000000 10 H 2.157402 2.500411 2.427699 1.085667 0.000000 11 H 2.156985 3.051759 2.478616 1.087446 1.751144 12 C 2.548854 2.781089 3.467051 1.517853 2.140771 13 H 2.668097 2.793729 3.722135 2.208069 3.024155 14 C 3.765686 3.896463 4.591869 2.506932 2.696163 15 H 4.191196 4.369702 4.830542 2.763469 2.574085 16 H 4.607710 4.636910 5.519800 3.489103 3.746781 11 12 13 14 15 11 H 0.000000 12 C 2.142985 0.000000 13 H 2.777061 1.075390 0.000000 14 C 2.974758 1.314400 2.072278 0.000000 15 H 3.111278 2.093992 3.043535 1.075523 0.000000 16 H 3.937028 2.088603 2.414872 1.073366 1.824877 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.391193 -0.901010 -0.122864 2 1 0 -3.045823 -1.503249 0.477886 3 1 0 -2.377405 -1.116101 -1.175782 4 6 0 -1.650784 0.051578 0.400185 5 1 0 -1.686180 0.235046 1.461098 6 6 0 -0.728684 0.958526 -0.379416 7 1 0 -0.731469 0.675020 -1.427068 8 1 0 -1.093553 1.981239 -0.312648 9 6 0 0.718808 0.924133 0.161755 10 1 0 1.311866 1.658888 -0.374054 11 1 0 0.707564 1.216932 1.208980 12 6 0 1.361085 -0.444132 0.023163 13 1 0 0.681379 -1.276692 -0.012993 14 6 0 2.657426 -0.652968 -0.036289 15 1 0 3.367575 0.154182 -0.005498 16 1 0 3.066096 -1.642029 -0.119122 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5557164 1.8320235 1.5827060 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 216.7833220705 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= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\react_lowest.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 0.016176 0.003702 -0.001024 Ang= 1.91 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=4722815. 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) = -231.690687886 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0018 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 -0.000768841 -0.001865311 -0.000830053 2 1 0.000105278 -0.000018785 -0.000559395 3 1 -0.000058150 -0.000050659 0.000425068 4 6 0.000941094 0.002675020 0.001931015 5 1 -0.000094857 -0.000249748 0.000346153 6 6 -0.001624501 -0.000721735 -0.000210637 7 1 0.000373497 0.000235282 0.000447482 8 1 -0.000107955 -0.000800426 -0.000514850 9 6 -0.000244667 0.000713913 -0.001821011 10 1 0.001551260 -0.000026499 -0.000098732 11 1 -0.000155009 -0.000623588 -0.000155561 12 6 -0.000158445 -0.000860203 0.003131994 13 1 0.001061562 0.000187556 0.000098591 14 6 -0.000722272 0.001555046 -0.001905510 15 1 -0.000093982 -0.000228194 -0.000163538 16 1 -0.000004013 0.000078331 -0.000121015 ------------------------------------------------------------------- Cartesian Forces: Max 0.003131994 RMS 0.000988620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002473221 RMS 0.000594739 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.44D-03 DEPred=-1.29D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.33D-01 DXNew= 8.4853D-01 1.2999D+00 Trust test= 1.11D+00 RLast= 4.33D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00147 0.00241 0.00257 0.01261 0.01278 Eigenvalues --- 0.02677 0.02681 0.02681 0.02749 0.03945 Eigenvalues --- 0.04004 0.05316 0.05339 0.09143 0.09713 Eigenvalues --- 0.12671 0.13007 0.15357 0.15999 0.16000 Eigenvalues --- 0.16000 0.16008 0.16050 0.20846 0.21973 Eigenvalues --- 0.22019 0.23824 0.27606 0.28537 0.33181 Eigenvalues --- 0.37088 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37306 0.37993 Eigenvalues --- 0.53933 0.57521 RFO step: Lambda=-1.25482701D-03 EMin= 1.46765252D-03 Quartic linear search produced a step of 0.41145. Iteration 1 RMS(Cart)= 0.10887687 RMS(Int)= 0.02316695 Iteration 2 RMS(Cart)= 0.03762486 RMS(Int)= 0.00085862 Iteration 3 RMS(Cart)= 0.00125589 RMS(Int)= 0.00002466 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00002466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02838 0.00001 0.00038 0.00008 0.00047 2.02885 R2 2.03099 -0.00007 0.00155 -0.00012 0.00143 2.03242 R3 2.48498 0.00220 0.00011 0.00477 0.00488 2.48986 R4 2.03569 0.00001 0.00231 0.00019 0.00249 2.03819 R5 2.85380 -0.00030 -0.00686 -0.00183 -0.00870 2.84510 R6 2.05099 -0.00052 0.00239 -0.00151 0.00088 2.05187 R7 2.05583 -0.00079 0.00161 -0.00241 -0.00080 2.05503 R8 2.92101 0.00173 -0.00926 0.00706 -0.00219 2.91881 R9 2.05161 -0.00071 0.00199 -0.00213 -0.00014 2.05147 R10 2.05498 -0.00026 0.00217 -0.00065 0.00153 2.05650 R11 2.86833 -0.00122 -0.00662 -0.00572 -0.01233 2.85599 R12 2.03219 -0.00029 0.00317 -0.00077 0.00240 2.03459 R13 2.48386 0.00247 0.00008 0.00538 0.00546 2.48932 R14 2.03244 -0.00025 0.00154 -0.00071 0.00083 2.03327 R15 2.02837 0.00008 0.00034 0.00032 0.00066 2.02903 A1 2.03069 -0.00008 -0.01011 -0.00127 -0.01138 2.01930 A2 2.12612 0.00010 0.00360 0.00104 0.00464 2.13076 A3 2.12637 -0.00002 0.00650 0.00026 0.00676 2.13313 A4 2.09048 -0.00020 0.00139 -0.00143 -0.00011 2.09037 A5 2.18158 -0.00006 0.00819 0.00042 0.00854 2.19012 A6 2.01107 0.00026 -0.00960 0.00124 -0.00842 2.00265 A7 1.91757 0.00042 0.00697 0.00589 0.01285 1.93042 A8 1.90509 -0.00061 0.00660 -0.00837 -0.00181 1.90328 A9 1.95810 -0.00010 -0.00393 0.00012 -0.00380 1.95429 A10 1.87963 -0.00018 -0.00401 -0.00333 -0.00742 1.87221 A11 1.91191 -0.00014 -0.00042 0.00119 0.00076 1.91268 A12 1.88967 0.00060 -0.00529 0.00425 -0.00105 1.88863 A13 1.90043 0.00037 -0.00273 0.00453 0.00184 1.90228 A14 1.89809 0.00020 -0.00077 0.00221 0.00142 1.89952 A15 1.96529 -0.00013 -0.00649 0.00003 -0.00644 1.95885 A16 1.87413 -0.00024 -0.00459 -0.00447 -0.00912 1.86501 A17 1.91120 -0.00014 0.01278 -0.00098 0.01179 1.92299 A18 1.91243 -0.00007 0.00179 -0.00150 0.00024 1.91267 A19 2.01918 -0.00022 -0.00919 -0.00186 -0.01106 2.00812 A20 2.17085 0.00044 0.00711 0.00311 0.01022 2.18107 A21 2.09306 -0.00023 0.00205 -0.00116 0.00088 2.09394 A22 2.13020 0.00010 0.00644 0.00120 0.00764 2.13783 A23 2.12398 0.00006 0.00388 0.00079 0.00467 2.12865 A24 2.02901 -0.00017 -0.01032 -0.00199 -0.01232 2.01669 D1 0.01131 -0.00034 0.00339 -0.00866 -0.00526 0.00605 D2 -3.11845 -0.00063 0.00670 -0.03400 -0.02731 3.13742 D3 -3.13534 -0.00022 0.00232 -0.00348 -0.00114 -3.13649 D4 0.01808 -0.00051 0.00563 -0.02881 -0.02320 -0.00511 D5 -0.04836 0.00043 0.04027 0.05254 0.09279 0.04443 D6 2.00906 0.00010 0.04319 0.04699 0.09020 2.09927 D7 -2.17961 0.00038 0.03853 0.04677 0.08528 -2.09433 D8 3.10459 0.00016 0.04343 0.02825 0.07167 -3.10693 D9 -1.12118 -0.00017 0.04635 0.02269 0.06908 -1.05210 D10 0.97333 0.00011 0.04168 0.02248 0.06416 1.03749 D11 -3.05129 0.00042 0.02278 0.05730 0.08007 -2.97122 D12 -1.01424 0.00045 0.01532 0.05570 0.07101 -0.94323 D13 1.10879 0.00042 0.01274 0.05536 0.06809 1.17688 D14 1.09742 0.00005 0.01685 0.04887 0.06572 1.16314 D15 3.13447 0.00008 0.00939 0.04726 0.05666 -3.09206 D16 -1.02569 0.00005 0.00681 0.04692 0.05374 -0.97195 D17 -0.94783 0.00000 0.02498 0.04978 0.07476 -0.87307 D18 1.08922 0.00003 0.01752 0.04818 0.06570 1.15492 D19 -3.07094 0.00000 0.01494 0.04784 0.06278 -3.00815 D20 -0.43899 -0.00063 -0.05371 -0.21652 -0.27025 -0.70924 D21 2.71695 -0.00071 -0.04966 -0.22439 -0.27408 2.44287 D22 -2.55597 -0.00092 -0.05499 -0.22161 -0.27656 -2.83252 D23 0.59997 -0.00100 -0.05093 -0.22948 -0.28038 0.31959 D24 1.67588 -0.00051 -0.05779 -0.21475 -0.27256 1.40333 D25 -1.45137 -0.00059 -0.05374 -0.22262 -0.27638 -1.72775 D26 -0.01765 -0.00003 -0.00457 0.00090 -0.00368 -0.02133 D27 3.12461 0.00006 -0.00445 0.00488 0.00042 3.12504 D28 3.13885 -0.00012 -0.00032 -0.00728 -0.00759 3.13126 D29 -0.00207 -0.00003 -0.00021 -0.00329 -0.00349 -0.00556 Item Value Threshold Converged? Maximum Force 0.002473 0.000450 NO RMS Force 0.000595 0.000300 NO Maximum Displacement 0.604803 0.001800 NO RMS Displacement 0.140529 0.001200 NO Predicted change in Energy=-1.046443D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.009620 -0.332894 -0.229728 2 1 0 2.506144 -1.274141 -0.087673 3 1 0 1.034104 -0.383464 -0.679762 4 6 0 2.560810 0.809794 0.125887 5 1 0 3.543726 0.814971 0.569899 6 6 0 1.937883 2.170158 -0.041735 7 1 0 0.939787 2.084411 -0.460567 8 1 0 1.839049 2.638077 0.934939 9 6 0 2.796533 3.092958 -0.934404 10 1 0 2.400203 4.102335 -0.883486 11 1 0 3.806993 3.130008 -0.532041 12 6 0 2.839664 2.621587 -2.369693 13 1 0 2.929848 1.556324 -2.497276 14 6 0 2.787112 3.408658 -3.424684 15 1 0 2.687840 4.477014 -3.344324 16 1 0 2.836605 3.022163 -4.425202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073621 0.000000 3 H 1.075509 1.819554 0.000000 4 C 1.317577 2.095563 2.098516 0.000000 5 H 2.076170 2.423503 3.048951 1.078562 0.000000 6 C 2.511126 3.491164 2.782962 1.505565 2.188460 7 H 2.653525 3.724567 2.479385 2.143897 3.074709 8 H 3.195655 4.098317 3.519219 2.125587 2.522477 9 C 3.585005 4.457896 3.905958 2.528363 2.830274 10 H 4.500135 5.436087 4.693626 3.447529 3.771834 11 H 3.913264 4.613697 4.478305 2.714633 2.577397 12 C 3.741307 4.527201 3.891817 3.096494 3.521472 13 H 3.091560 3.741290 3.264962 2.752178 3.214656 14 C 4.981110 5.757013 4.998782 4.405890 4.822486 15 H 5.770261 6.611700 5.784373 5.050446 5.428097 16 H 5.435285 6.114049 5.373604 5.067845 5.506610 6 7 8 9 10 6 C 0.000000 7 H 1.085803 0.000000 8 H 1.087478 1.750044 0.000000 9 C 1.544570 2.165454 2.148984 0.000000 10 H 2.157683 2.526597 2.401169 1.085593 0.000000 11 H 2.157610 3.052744 2.503363 1.088255 1.745850 12 C 2.537003 2.746425 3.452838 1.511326 2.143491 13 H 2.718541 2.896101 3.760336 2.195811 3.060558 14 C 3.701273 3.735269 4.527575 2.510230 2.662438 15 H 4.097697 4.134766 4.734366 2.781212 2.505762 16 H 4.555041 4.493955 5.465688 3.491746 3.728401 11 12 13 14 15 11 H 0.000000 12 C 2.138032 0.000000 13 H 2.666086 1.076659 0.000000 14 C 3.079804 1.317289 2.076440 0.000000 15 H 3.312985 2.101325 3.050653 1.075963 0.000000 16 H 4.013725 2.094180 2.423691 1.073715 1.818521 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.342362 -0.936652 -0.123504 2 1 0 -3.035651 -1.489586 0.481702 3 1 0 -2.217992 -1.290387 -1.131534 4 6 0 -1.687540 0.108508 0.340024 5 1 0 -1.839035 0.426395 1.359481 6 6 0 -0.697012 0.934263 -0.436962 7 1 0 -0.622503 0.578767 -1.460212 8 1 0 -1.046878 1.963133 -0.477313 9 6 0 0.702048 0.925493 0.217447 10 1 0 1.326986 1.664156 -0.274835 11 1 0 0.605959 1.235293 1.256239 12 6 0 1.354965 -0.436000 0.153083 13 1 0 0.696324 -1.266873 0.340263 14 6 0 2.630451 -0.650535 -0.096637 15 1 0 3.322249 0.148498 -0.298275 16 1 0 3.047235 -1.639865 -0.116215 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4065654 1.8609586 1.6050562 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 217.0930192268 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= 9.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\react_lowest.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999804 0.018962 0.005555 -0.001438 Ang= 2.27 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=4722856. 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) = -231.691899533 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0018 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 -0.000419148 -0.000008277 -0.000464611 2 1 0.000759477 0.000552276 0.000518328 3 1 0.000383867 0.001329895 0.000471172 4 6 0.001367702 -0.002337694 0.000002714 5 1 -0.000875803 -0.000946297 -0.000104670 6 6 -0.004508054 0.000527374 0.002088001 7 1 0.001245777 -0.000522387 -0.000149734 8 1 0.000270013 -0.000559145 0.000052941 9 6 0.000849191 0.003487541 -0.001320569 10 1 0.000618100 -0.000306223 -0.001477846 11 1 -0.000233209 -0.001306476 -0.000210618 12 6 0.000789360 0.000233472 -0.000851138 13 1 0.000823732 0.001159993 -0.000473818 14 6 -0.001336664 0.000496157 0.000157441 15 1 0.000295385 -0.000782286 0.001314826 16 1 -0.000029726 -0.001017926 0.000447583 ------------------------------------------------------------------- Cartesian Forces: Max 0.004508054 RMS 0.001193316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003556167 RMS 0.000879856 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.21D-03 DEPred=-1.05D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 7.32D-01 DXNew= 1.4270D+00 2.1950D+00 Trust test= 1.16D+00 RLast= 7.32D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00075 0.00253 0.00266 0.01271 0.01329 Eigenvalues --- 0.02680 0.02681 0.02691 0.02821 0.03972 Eigenvalues --- 0.04124 0.05344 0.05561 0.09114 0.09636 Eigenvalues --- 0.12783 0.12945 0.15961 0.16000 0.16000 Eigenvalues --- 0.16003 0.16019 0.16679 0.21386 0.21950 Eigenvalues --- 0.22008 0.23771 0.27602 0.28728 0.32910 Eigenvalues --- 0.36987 0.37217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37294 0.37962 Eigenvalues --- 0.53939 0.64084 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.54167881D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.13362 -1.13362 Iteration 1 RMS(Cart)= 0.13622831 RMS(Int)= 0.15297038 Iteration 2 RMS(Cart)= 0.09867221 RMS(Int)= 0.09372818 Iteration 3 RMS(Cart)= 0.10212876 RMS(Int)= 0.03469832 Iteration 4 RMS(Cart)= 0.06083249 RMS(Int)= 0.00203296 Iteration 5 RMS(Cart)= 0.00285609 RMS(Int)= 0.00004608 Iteration 6 RMS(Cart)= 0.00000364 RMS(Int)= 0.00004597 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02885 -0.00006 0.00053 0.00005 0.00058 2.02943 R2 2.03242 -0.00061 0.00162 -0.00134 0.00028 2.03270 R3 2.48986 -0.00207 0.00553 -0.00790 -0.00236 2.48750 R4 2.03819 -0.00085 0.00283 -0.00177 0.00105 2.03924 R5 2.84510 0.00182 -0.00986 0.00514 -0.00471 2.84039 R6 2.05187 -0.00105 0.00100 -0.00263 -0.00163 2.05024 R7 2.05503 -0.00022 -0.00091 0.00113 0.00023 2.05526 R8 2.91881 0.00356 -0.00249 0.01095 0.00846 2.92728 R9 2.05147 -0.00058 -0.00016 -0.00039 -0.00055 2.05092 R10 2.05650 -0.00034 0.00173 0.00080 0.00254 2.05904 R11 2.85599 -0.00058 -0.01398 -0.01171 -0.02569 2.83030 R12 2.03459 -0.00102 0.00272 -0.00120 0.00152 2.03611 R13 2.48932 -0.00227 0.00619 -0.00890 -0.00271 2.48661 R14 2.03327 -0.00071 0.00094 -0.00179 -0.00085 2.03242 R15 2.02903 -0.00005 0.00075 0.00000 0.00075 2.02977 A1 2.01930 0.00161 -0.01290 0.00821 -0.00474 2.01457 A2 2.13076 -0.00055 0.00526 -0.00280 0.00242 2.13317 A3 2.13313 -0.00107 0.00766 -0.00542 0.00219 2.13532 A4 2.09037 -0.00031 -0.00012 -0.00374 -0.00398 2.08639 A5 2.19012 -0.00124 0.00969 -0.00164 0.00792 2.19805 A6 2.00265 0.00156 -0.00955 0.00574 -0.00393 1.99872 A7 1.93042 -0.00046 0.01456 -0.00711 0.00738 1.93780 A8 1.90328 -0.00041 -0.00205 0.00929 0.00722 1.91051 A9 1.95429 0.00045 -0.00431 -0.00491 -0.00924 1.94505 A10 1.87221 0.00036 -0.00841 0.00751 -0.00092 1.87129 A11 1.91268 -0.00027 0.00086 -0.00855 -0.00768 1.90499 A12 1.88863 0.00034 -0.00119 0.00472 0.00355 1.89218 A13 1.90228 0.00068 0.00209 0.01017 0.01230 1.91458 A14 1.89952 -0.00037 0.00161 -0.00421 -0.00271 1.89681 A15 1.95885 0.00065 -0.00731 -0.00733 -0.01468 1.94417 A16 1.86501 0.00046 -0.01033 0.01020 -0.00013 1.86488 A17 1.92299 -0.00115 0.01337 -0.00324 0.01019 1.93318 A18 1.91267 -0.00026 0.00027 -0.00467 -0.00451 1.90816 A19 2.00812 0.00114 -0.01254 0.00176 -0.01085 1.99727 A20 2.18107 -0.00106 0.01159 -0.00198 0.00953 2.19060 A21 2.09394 -0.00008 0.00100 0.00038 0.00130 2.09524 A22 2.13783 -0.00111 0.00866 -0.00622 0.00243 2.14026 A23 2.12865 -0.00057 0.00530 -0.00268 0.00261 2.13126 A24 2.01669 0.00167 -0.01396 0.00894 -0.00503 2.01166 D1 0.00605 0.00000 -0.00596 -0.00049 -0.00642 -0.00037 D2 3.13742 0.00019 -0.03096 0.04376 0.01277 -3.13300 D3 -3.13649 -0.00023 -0.00130 -0.02212 -0.02339 3.12331 D4 -0.00511 -0.00005 -0.02630 0.02212 -0.00421 -0.00932 D5 0.04443 -0.00013 0.10518 0.03768 0.14282 0.18725 D6 2.09927 -0.00021 0.10226 0.04829 0.15055 2.24981 D7 -2.09433 0.00023 0.09668 0.05725 0.15391 -1.94042 D8 -3.10693 0.00004 0.08124 0.07992 0.16116 -2.94577 D9 -1.05210 -0.00004 0.07831 0.09053 0.16889 -0.88321 D10 1.03749 0.00039 0.07273 0.09949 0.17225 1.20974 D11 -2.97122 -0.00058 0.09077 -0.04009 0.05069 -2.92053 D12 -0.94323 0.00014 0.08049 -0.02467 0.05582 -0.88741 D13 1.17688 -0.00002 0.07719 -0.03822 0.03901 1.21589 D14 1.16314 -0.00011 0.07450 -0.02150 0.05297 1.21611 D15 -3.09206 0.00061 0.06423 -0.00609 0.05810 -3.03396 D16 -0.97195 0.00045 0.06092 -0.01964 0.04129 -0.93065 D17 -0.87307 -0.00059 0.08475 -0.02846 0.05628 -0.81679 D18 1.15492 0.00013 0.07448 -0.01305 0.06141 1.21633 D19 -3.00815 -0.00003 0.07117 -0.02660 0.04460 -2.96355 D20 -0.70924 -0.00028 -0.30636 -0.38515 -0.69158 -1.40082 D21 2.44287 -0.00044 -0.31070 -0.40405 -0.71475 1.72812 D22 -2.83252 -0.00077 -0.31351 -0.39084 -0.70438 2.74628 D23 0.31959 -0.00093 -0.31785 -0.40974 -0.72755 -0.40796 D24 1.40333 -0.00050 -0.30897 -0.39856 -0.70753 0.69580 D25 -1.72775 -0.00066 -0.31331 -0.41745 -0.73070 -2.45845 D26 -0.02133 0.00030 -0.00417 0.02413 0.02001 -0.00132 D27 3.12504 0.00019 0.00048 0.01426 0.01479 3.13983 D28 3.13126 0.00012 -0.00861 0.00436 -0.00430 3.12696 D29 -0.00556 0.00001 -0.00396 -0.00550 -0.00951 -0.01507 Item Value Threshold Converged? Maximum Force 0.003556 0.000450 NO RMS Force 0.000880 0.000300 NO Maximum Displacement 1.549972 0.001800 NO RMS Displacement 0.365891 0.001200 NO Predicted change in Energy=-1.305295D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.951449 -0.234567 -0.408922 2 1 0 2.340716 -1.214453 -0.204928 3 1 0 1.109338 -0.202107 -1.077380 4 6 0 2.458761 0.850023 0.137898 5 1 0 3.293896 0.763361 0.815791 6 6 0 1.975150 2.256475 -0.079433 7 1 0 1.025949 2.264948 -0.604826 8 1 0 1.814773 2.737319 0.882824 9 6 0 3.005678 3.092554 -0.878515 10 1 0 2.741326 4.143977 -0.828451 11 1 0 3.981406 2.989300 -0.404682 12 6 0 3.094775 2.634662 -2.301749 13 1 0 3.702918 1.757771 -2.450595 14 6 0 2.494340 3.201736 -3.326141 15 1 0 1.867630 4.069703 -3.223215 16 1 0 2.597814 2.827256 -4.327525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073927 0.000000 3 H 1.075658 1.817226 0.000000 4 C 1.316326 2.096074 2.098766 0.000000 5 H 2.073148 2.421191 3.047706 1.079120 0.000000 6 C 2.512850 3.492381 2.791084 1.503070 2.184011 7 H 2.672546 3.740957 2.513289 2.146299 3.068631 8 H 3.243361 4.132350 3.602812 2.128737 2.467551 9 C 3.521598 4.409785 3.806631 2.522133 2.894630 10 H 4.468955 5.409440 4.649064 3.444387 3.799662 11 H 3.809732 4.517001 4.345845 2.681295 2.630025 12 C 3.622494 4.447577 3.672641 3.088903 3.641493 13 H 3.347459 3.966450 3.528952 3.012014 3.438812 14 C 4.540162 5.410018 4.308283 4.187049 4.872429 15 H 5.143346 6.103783 4.840245 4.691786 5.411072 16 H 5.014778 5.779041 4.685728 4.885569 5.585508 6 7 8 9 10 6 C 0.000000 7 H 1.084938 0.000000 8 H 1.087598 1.748850 0.000000 9 C 1.549048 2.163137 2.155635 0.000000 10 H 2.170419 2.554070 2.401177 1.085301 0.000000 11 H 2.160528 3.049502 2.532877 1.089597 1.746613 12 C 2.516997 2.701161 3.433722 1.497731 2.138589 13 H 2.975954 3.290935 3.954275 2.176976 3.041379 14 C 3.421139 3.230990 4.288692 2.502851 2.680909 15 H 3.630802 3.289609 4.317128 2.783450 2.550246 16 H 4.331258 4.079883 5.269628 3.483161 3.741373 11 12 13 14 15 11 H 0.000000 12 C 2.123851 0.000000 13 H 2.404158 1.077465 0.000000 14 C 3.285029 1.315855 2.076602 0.000000 15 H 3.685030 2.101030 3.051271 1.075512 0.000000 16 H 4.162845 2.094716 2.426504 1.074110 1.815584 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.153259 -1.034886 -0.087985 2 1 0 -2.931211 -1.502617 0.485894 3 1 0 -1.793973 -1.602683 -0.927961 4 6 0 -1.686037 0.160118 0.205926 5 1 0 -2.091297 0.697129 1.049658 6 6 0 -0.610340 0.895546 -0.543233 7 1 0 -0.382526 0.401681 -1.482004 8 1 0 -0.956405 1.898410 -0.782759 9 6 0 0.685839 1.012818 0.296836 10 1 0 1.357859 1.728736 -0.165471 11 1 0 0.430277 1.408406 1.279394 12 6 0 1.355417 -0.317326 0.456773 13 1 0 0.926109 -0.943352 1.221441 14 6 0 2.374939 -0.750185 -0.253636 15 1 0 2.826829 -0.165799 -1.035311 16 1 0 2.814991 -1.716418 -0.090967 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4078061 2.0736370 1.7605449 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 219.0080488314 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= 9.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\react_lowest.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998802 0.048506 0.006137 -0.001947 Ang= 5.61 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=4723045. 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) = -231.691086392 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0017 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 -0.002625719 -0.000916984 -0.000687214 2 1 0.001482003 0.000901666 0.000364316 3 1 0.000822383 0.001803509 0.000281918 4 6 0.001194664 -0.003513102 0.004038273 5 1 -0.000079761 -0.000756021 -0.001773456 6 6 -0.004574529 0.002903373 0.000913505 7 1 0.001481619 -0.000955612 -0.000571438 8 1 0.000783670 -0.001391871 0.000276819 9 6 0.002456617 0.005285806 0.005637951 10 1 -0.001993099 -0.000926629 -0.001144556 11 1 -0.002122980 0.000587636 -0.000504002 12 6 0.004889443 -0.004111973 -0.005555795 13 1 -0.002194118 0.000819792 -0.002346538 14 6 -0.000907786 0.001227790 -0.001757209 15 1 0.001385234 0.000625181 0.001850615 16 1 0.000002360 -0.001582560 0.000976810 ------------------------------------------------------------------- Cartesian Forces: Max 0.005637951 RMS 0.002326060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007604996 RMS 0.001657195 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 DE= 8.13D-04 DEPred=-1.31D-03 R=-6.23D-01 Trust test=-6.23D-01 RLast= 1.80D+00 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00188 0.00256 0.00266 0.01281 0.01352 Eigenvalues --- 0.02681 0.02685 0.02744 0.02823 0.04053 Eigenvalues --- 0.04165 0.05367 0.05553 0.09029 0.09529 Eigenvalues --- 0.12719 0.12867 0.15989 0.16000 0.16000 Eigenvalues --- 0.16009 0.16095 0.16452 0.21571 0.21940 Eigenvalues --- 0.22035 0.23779 0.28187 0.28903 0.32600 Eigenvalues --- 0.36928 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37259 0.37295 0.37830 Eigenvalues --- 0.53942 0.63278 RFO step: Lambda=-3.38793812D-04 EMin= 1.88063423D-03 Quartic linear search produced a step of -0.61473. Iteration 1 RMS(Cart)= 0.11226840 RMS(Int)= 0.06131835 Iteration 2 RMS(Cart)= 0.10203590 RMS(Int)= 0.00624518 Iteration 3 RMS(Cart)= 0.00875688 RMS(Int)= 0.00004195 Iteration 4 RMS(Cart)= 0.00004547 RMS(Int)= 0.00002553 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02943 -0.00022 -0.00036 -0.00038 -0.00074 2.02869 R2 2.03270 -0.00076 -0.00017 -0.00144 -0.00161 2.03109 R3 2.48750 -0.00133 0.00145 -0.00058 0.00087 2.48836 R4 2.03924 -0.00112 -0.00065 -0.00204 -0.00269 2.03655 R5 2.84039 0.00290 0.00290 0.00676 0.00966 2.85005 R6 2.05024 -0.00103 0.00100 -0.00264 -0.00164 2.04860 R7 2.05526 -0.00049 -0.00014 -0.00135 -0.00149 2.05378 R8 2.92728 0.00351 -0.00520 0.00824 0.00303 2.93031 R9 2.05092 -0.00047 0.00034 -0.00159 -0.00125 2.04968 R10 2.05904 -0.00218 -0.00156 -0.00303 -0.00459 2.05445 R11 2.83030 0.00760 0.01579 0.00850 0.02429 2.85459 R12 2.03611 -0.00158 -0.00094 -0.00245 -0.00339 2.03273 R13 2.48661 -0.00094 0.00167 -0.00046 0.00121 2.48781 R14 2.03242 -0.00013 0.00052 -0.00097 -0.00044 2.03198 R15 2.02977 -0.00036 -0.00046 -0.00052 -0.00098 2.02880 A1 2.01457 0.00230 0.00291 0.00943 0.01231 2.02688 A2 2.13317 -0.00094 -0.00148 -0.00366 -0.00517 2.12800 A3 2.13532 -0.00134 -0.00135 -0.00563 -0.00701 2.12831 A4 2.08639 0.00050 0.00245 -0.00079 0.00160 2.08799 A5 2.19805 -0.00297 -0.00487 -0.00803 -0.01295 2.18509 A6 1.99872 0.00248 0.00242 0.00892 0.01128 2.01000 A7 1.93780 -0.00105 -0.00454 -0.00620 -0.01070 1.92710 A8 1.91051 -0.00103 -0.00444 -0.00136 -0.00581 1.90469 A9 1.94505 0.00153 0.00568 -0.00003 0.00566 1.95071 A10 1.87129 0.00091 0.00057 0.00673 0.00728 1.87857 A11 1.90499 -0.00052 0.00472 -0.00320 0.00152 1.90652 A12 1.89218 0.00016 -0.00218 0.00458 0.00238 1.89456 A13 1.91458 -0.00058 -0.00756 0.00046 -0.00712 1.90746 A14 1.89681 -0.00099 0.00167 -0.00177 -0.00008 1.89673 A15 1.94417 0.00165 0.00902 -0.00002 0.00902 1.95319 A16 1.86488 0.00083 0.00008 0.00623 0.00631 1.87120 A17 1.93318 -0.00107 -0.00626 -0.00579 -0.01207 1.92111 A18 1.90816 0.00013 0.00277 0.00122 0.00403 1.91219 A19 1.99727 0.00465 0.00667 0.01236 0.01907 2.01634 A20 2.19060 -0.00373 -0.00586 -0.00893 -0.01475 2.17586 A21 2.09524 -0.00092 -0.00080 -0.00365 -0.00440 2.09084 A22 2.14026 -0.00179 -0.00149 -0.00679 -0.00829 2.13198 A23 2.13126 -0.00061 -0.00160 -0.00300 -0.00460 2.12666 A24 2.01166 0.00240 0.00309 0.00979 0.01289 2.02454 D1 -0.00037 -0.00026 0.00394 0.00057 0.00449 0.00412 D2 -3.13300 -0.00098 -0.00785 -0.01264 -0.02046 3.12973 D3 3.12331 0.00075 0.01438 0.01031 0.02465 -3.13522 D4 -0.00932 0.00003 0.00259 -0.00291 -0.00029 -0.00961 D5 0.18725 0.00002 -0.08779 0.00849 -0.07928 0.10797 D6 2.24981 -0.00014 -0.09255 0.01217 -0.08035 2.16946 D7 -1.94042 0.00036 -0.09461 0.01697 -0.07763 -2.01805 D8 -2.94577 -0.00065 -0.09907 -0.00411 -0.10320 -3.04897 D9 -0.88321 -0.00081 -0.10382 -0.00043 -0.10427 -0.98748 D10 1.20974 -0.00032 -0.10589 0.00437 -0.10155 1.10819 D11 -2.92053 -0.00061 -0.03116 -0.02120 -0.05237 -2.97291 D12 -0.88741 -0.00050 -0.03431 -0.01449 -0.04881 -0.93622 D13 1.21589 0.00004 -0.02398 -0.01415 -0.03815 1.17774 D14 1.21611 0.00005 -0.03256 -0.01112 -0.04366 1.17245 D15 -3.03396 0.00016 -0.03572 -0.00440 -0.04010 -3.07405 D16 -0.93065 0.00070 -0.02538 -0.00406 -0.02944 -0.96009 D17 -0.81679 -0.00083 -0.03460 -0.01993 -0.05452 -0.87131 D18 1.21633 -0.00072 -0.03775 -0.01321 -0.05096 1.16538 D19 -2.96355 -0.00018 -0.02742 -0.01287 -0.04030 -3.00385 D20 -1.40082 0.00102 0.42514 -0.02426 0.40091 -0.99990 D21 1.72812 0.00049 0.43938 -0.04425 0.39510 2.12323 D22 2.74628 0.00137 0.43300 -0.02075 0.41228 -3.12463 D23 -0.40796 0.00084 0.44725 -0.04074 0.40647 -0.00149 D24 0.69580 0.00091 0.43494 -0.02568 0.40929 1.10509 D25 -2.45845 0.00038 0.44918 -0.04567 0.40348 -2.05497 D26 -0.00132 0.00130 -0.01230 0.02813 0.01579 0.01447 D27 3.13983 0.00118 -0.00909 0.02455 0.01541 -3.12795 D28 3.12696 0.00078 0.00264 0.00721 0.00990 3.13686 D29 -0.01507 0.00066 0.00585 0.00363 0.00952 -0.00555 Item Value Threshold Converged? Maximum Force 0.007605 0.000450 NO RMS Force 0.001657 0.000300 NO Maximum Displacement 0.857430 0.001800 NO RMS Displacement 0.207175 0.001200 NO Predicted change in Energy=-7.029373D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.974648 -0.289220 -0.306466 2 1 0 2.428175 -1.248844 -0.145488 3 1 0 1.052968 -0.287994 -0.859380 4 6 0 2.517562 0.822136 0.145261 5 1 0 3.446130 0.778261 0.690482 6 6 0 1.953442 2.207124 -0.050153 7 1 0 0.979042 2.155372 -0.522465 8 1 0 1.824317 2.679295 0.920177 9 6 0 2.891233 3.094044 -0.909484 10 1 0 2.538199 4.119286 -0.883140 11 1 0 3.883441 3.083954 -0.465239 12 6 0 2.971836 2.610057 -2.338165 13 1 0 3.298428 1.593084 -2.465360 14 6 0 2.656166 3.332499 -3.392483 15 1 0 2.321362 4.350905 -3.308955 16 1 0 2.718969 2.938001 -4.388992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073536 0.000000 3 H 1.074807 1.823203 0.000000 4 C 1.316786 2.093199 2.094452 0.000000 5 H 2.073326 2.417486 3.044043 1.077696 0.000000 6 C 2.509558 3.489724 2.773323 1.508181 2.195064 7 H 2.648380 3.718976 2.467593 2.142526 3.074768 8 H 3.215484 4.114677 3.544941 2.128409 2.509376 9 C 3.556717 4.433823 3.849664 2.532525 2.868911 10 H 4.481637 5.419691 4.650870 3.453872 3.803034 11 H 3.879047 4.581831 4.420064 2.711855 2.615941 12 C 3.678042 4.471523 3.777243 3.093611 3.571153 13 H 3.155358 3.770371 3.340617 2.831864 3.262682 14 C 4.806747 5.619934 4.700513 4.340134 4.880448 15 H 5.537681 6.432427 5.397095 4.941894 5.479451 16 H 5.256994 5.968380 5.063672 5.007684 5.567252 6 7 8 9 10 6 C 0.000000 7 H 1.084072 0.000000 8 H 1.086811 1.752199 0.000000 9 C 1.550653 2.165032 2.158236 0.000000 10 H 2.166142 2.533381 2.415606 1.084641 0.000000 11 H 2.160098 3.049766 2.514581 1.087167 1.748207 12 C 2.536627 2.733997 3.455197 1.510586 2.140773 13 H 2.831829 3.077427 3.848989 2.199873 3.076209 14 C 3.596033 3.526383 4.440459 2.505475 2.632442 15 H 3.918029 3.792983 4.574591 2.768016 2.446475 16 H 4.466064 4.311599 5.390232 3.487263 3.703931 11 12 13 14 15 11 H 0.000000 12 C 2.136224 0.000000 13 H 2.562307 1.075674 0.000000 14 C 3.183824 1.316494 2.073070 0.000000 15 H 3.483099 2.096688 3.044977 1.075277 0.000000 16 H 4.095501 2.092219 2.417630 1.073593 1.822325 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.258586 -0.981588 -0.131303 2 1 0 -2.983669 -1.506916 0.460950 3 1 0 -2.014188 -1.421989 -1.080791 4 6 0 -1.699278 0.136277 0.282795 5 1 0 -1.967656 0.542005 1.244454 6 6 0 -0.664763 0.925239 -0.480048 7 1 0 -0.521282 0.504104 -1.468619 8 1 0 -1.016103 1.946089 -0.604887 9 6 0 0.695748 0.959167 0.263177 10 1 0 1.353492 1.669646 -0.225739 11 1 0 0.530291 1.318162 1.275936 12 6 0 1.346830 -0.403115 0.309540 13 1 0 0.760418 -1.181936 0.764109 14 6 0 2.538508 -0.680471 -0.176395 15 1 0 3.154761 0.067425 -0.642341 16 1 0 2.953186 -1.669643 -0.129671 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9658431 1.9409066 1.6625617 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 217.7238200368 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= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\react_lowest.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 0.017522 0.004021 -0.001392 Ang= 2.07 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999480 -0.032190 -0.001749 0.000427 Ang= -3.70 deg. Keep R1 ints in memory in canonical form, NReq=4722999. 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) = -231.692625753 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0018 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 -0.000169912 -0.000017205 -0.000346572 2 1 0.000177343 0.000167121 0.000355678 3 1 0.000042484 0.000462825 0.000334790 4 6 0.000638224 -0.000896552 -0.000161702 5 1 -0.000347404 -0.000159839 0.000015772 6 6 -0.001759390 -0.000329733 0.000388523 7 1 0.000331242 -0.000288405 -0.000190575 8 1 0.000340124 -0.000010890 -0.000028348 9 6 0.001511624 0.000978571 -0.000939782 10 1 -0.000239676 -0.000218295 -0.000911596 11 1 0.000133420 -0.000349611 0.000134509 12 6 -0.000695971 0.000204149 0.000459764 13 1 -0.000076380 0.000477645 0.000307991 14 6 -0.000221847 0.000627738 -0.000054691 15 1 0.000025420 -0.000371216 0.000482962 16 1 0.000310698 -0.000276303 0.000153277 ------------------------------------------------------------------- Cartesian Forces: Max 0.001759390 RMS 0.000521389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001523364 RMS 0.000385882 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 6 DE= -7.26D-04 DEPred=-7.03D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.76D-01 DXNew= 1.2000D+00 2.3282D+00 Trust test= 1.03D+00 RLast= 7.76D-01 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00186 0.00256 0.00266 0.01273 0.01342 Eigenvalues --- 0.02680 0.02681 0.02761 0.02822 0.04037 Eigenvalues --- 0.04186 0.05357 0.05484 0.09083 0.09587 Eigenvalues --- 0.12758 0.12872 0.15969 0.15999 0.16001 Eigenvalues --- 0.16012 0.16052 0.16271 0.21443 0.21983 Eigenvalues --- 0.22037 0.23799 0.28261 0.28661 0.32293 Eigenvalues --- 0.36872 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37260 0.37296 0.37697 Eigenvalues --- 0.53944 0.62587 RFO step: Lambda=-8.03539362D-05 EMin= 1.86344462D-03 Quartic linear search produced a step of 0.05009. Iteration 1 RMS(Cart)= 0.02038238 RMS(Int)= 0.00013297 Iteration 2 RMS(Cart)= 0.00018998 RMS(Int)= 0.00001103 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02869 -0.00002 -0.00001 -0.00010 -0.00011 2.02858 R2 2.03109 -0.00021 -0.00007 -0.00047 -0.00053 2.03056 R3 2.48836 -0.00066 -0.00007 -0.00001 -0.00008 2.48828 R4 2.03655 -0.00028 -0.00008 -0.00063 -0.00072 2.03584 R5 2.85005 0.00056 0.00025 0.00179 0.00204 2.85209 R6 2.04860 -0.00020 -0.00016 -0.00056 -0.00072 2.04787 R7 2.05378 -0.00007 -0.00006 -0.00048 -0.00054 2.05324 R8 2.93031 0.00127 0.00058 0.00299 0.00356 2.93387 R9 2.04968 -0.00015 -0.00009 -0.00054 -0.00063 2.04905 R10 2.05445 0.00018 -0.00010 0.00026 0.00015 2.05460 R11 2.85459 -0.00152 -0.00007 -0.00517 -0.00524 2.84935 R12 2.03273 -0.00051 -0.00009 -0.00114 -0.00123 2.03150 R13 2.48781 -0.00050 -0.00008 0.00035 0.00027 2.48808 R14 2.03198 -0.00032 -0.00006 -0.00076 -0.00083 2.03115 R15 2.02880 -0.00002 -0.00001 -0.00011 -0.00013 2.02867 A1 2.02688 0.00059 0.00038 0.00314 0.00349 2.03037 A2 2.12800 -0.00019 -0.00014 -0.00107 -0.00122 2.12677 A3 2.12831 -0.00040 -0.00024 -0.00205 -0.00231 2.12600 A4 2.08799 0.00009 -0.00012 0.00063 0.00047 2.08846 A5 2.18509 -0.00049 -0.00025 -0.00235 -0.00264 2.18245 A6 2.01000 0.00040 0.00037 0.00194 0.00227 2.01227 A7 1.92710 -0.00034 -0.00017 -0.00091 -0.00108 1.92602 A8 1.90469 -0.00018 0.00007 -0.00092 -0.00085 1.90384 A9 1.95071 0.00064 -0.00018 0.00149 0.00131 1.95202 A10 1.87857 0.00031 0.00032 0.00325 0.00357 1.88214 A11 1.90652 -0.00009 -0.00031 0.00047 0.00017 1.90668 A12 1.89456 -0.00036 0.00030 -0.00335 -0.00306 1.89150 A13 1.90746 0.00036 0.00026 0.00052 0.00075 1.90821 A14 1.89673 -0.00015 -0.00014 0.00118 0.00104 1.89776 A15 1.95319 -0.00002 -0.00028 -0.00273 -0.00303 1.95016 A16 1.87120 0.00027 0.00031 0.00515 0.00547 1.87667 A17 1.92111 -0.00068 -0.00009 -0.00720 -0.00730 1.91381 A18 1.91219 0.00023 -0.00002 0.00353 0.00351 1.91569 A19 2.01634 -0.00002 0.00041 -0.00049 -0.00009 2.01625 A20 2.17586 -0.00048 -0.00026 -0.00238 -0.00265 2.17321 A21 2.09084 0.00049 -0.00016 0.00301 0.00284 2.09368 A22 2.13198 -0.00041 -0.00029 -0.00214 -0.00244 2.12954 A23 2.12666 -0.00020 -0.00010 -0.00110 -0.00120 2.12546 A24 2.02454 0.00061 0.00039 0.00324 0.00363 2.02818 D1 0.00412 0.00005 -0.00010 -0.00249 -0.00258 0.00154 D2 3.12973 0.00029 -0.00039 0.01464 0.01425 -3.13920 D3 -3.13522 -0.00030 0.00006 -0.01514 -0.01508 3.13289 D4 -0.00961 -0.00007 -0.00023 0.00199 0.00176 -0.00785 D5 0.10797 -0.00018 0.00318 -0.03257 -0.02939 0.07858 D6 2.16946 -0.00011 0.00352 -0.02970 -0.02619 2.14327 D7 -2.01805 -0.00027 0.00382 -0.03356 -0.02974 -2.04779 D8 -3.04897 0.00005 0.00290 -0.01612 -0.01322 -3.06219 D9 -0.98748 0.00011 0.00324 -0.01326 -0.01002 -0.99750 D10 1.10819 -0.00005 0.00354 -0.01711 -0.01357 1.09462 D11 -2.97291 -0.00033 -0.00008 0.00622 0.00614 -2.96677 D12 -0.93622 0.00011 0.00035 0.01334 0.01369 -0.92254 D13 1.17774 0.00028 0.00004 0.01680 0.01685 1.19458 D14 1.17245 -0.00028 0.00047 0.00605 0.00651 1.17896 D15 -3.07405 0.00017 0.00090 0.01316 0.01406 -3.05999 D16 -0.96009 0.00034 0.00059 0.01663 0.01722 -0.94287 D17 -0.87131 -0.00039 0.00009 0.00379 0.00388 -0.86743 D18 1.16538 0.00005 0.00052 0.01091 0.01143 1.17681 D19 -3.00385 0.00023 0.00022 0.01437 0.01459 -2.98926 D20 -0.99990 -0.00008 -0.01456 -0.01430 -0.02884 -1.02875 D21 2.12323 0.00003 -0.01601 -0.00479 -0.02080 2.10243 D22 -3.12463 -0.00006 -0.01463 -0.00808 -0.02272 3.13584 D23 -0.00149 0.00005 -0.01608 0.00143 -0.01467 -0.01617 D24 1.10509 -0.00013 -0.01494 -0.01220 -0.02714 1.07795 D25 -2.05497 -0.00002 -0.01639 -0.00270 -0.01909 -2.07405 D26 0.01447 -0.00016 0.00179 -0.00918 -0.00740 0.00707 D27 -3.12795 -0.00022 0.00151 -0.01132 -0.00982 -3.13776 D28 3.13686 -0.00005 0.00028 0.00067 0.00095 3.13781 D29 -0.00555 -0.00011 0.00000 -0.00147 -0.00147 -0.00702 Item Value Threshold Converged? Maximum Force 0.001523 0.000450 NO RMS Force 0.000386 0.000300 NO Maximum Displacement 0.062373 0.001800 NO RMS Displacement 0.020405 0.001200 NO Predicted change in Energy=-4.250886D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.967180 -0.297136 -0.290178 2 1 0 2.414236 -1.256782 -0.112482 3 1 0 1.038872 -0.296635 -0.831332 4 6 0 2.519845 0.817535 0.140962 5 1 0 3.447489 0.776084 0.687197 6 6 0 1.954015 2.201482 -0.064934 7 1 0 0.986581 2.144822 -0.549952 8 1 0 1.814002 2.675561 0.902631 9 6 0 2.900716 3.092166 -0.913945 10 1 0 2.547507 4.117032 -0.889030 11 1 0 3.890906 3.076131 -0.465194 12 6 0 2.980926 2.618021 -2.343019 13 1 0 3.327955 1.609497 -2.477642 14 6 0 2.649470 3.344563 -3.389827 15 1 0 2.295458 4.354822 -3.293229 16 1 0 2.720759 2.960794 -4.389876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073478 0.000000 3 H 1.074525 1.824898 0.000000 4 C 1.316742 2.092409 2.092848 0.000000 5 H 2.073253 2.416536 3.042712 1.077318 0.000000 6 C 2.508784 3.489077 2.768654 1.509261 2.197255 7 H 2.644280 3.714901 2.458175 2.142418 3.075720 8 H 3.206740 4.105370 3.527238 2.128525 2.514499 9 C 3.570425 4.448860 3.867462 2.536107 2.868249 10 H 4.492246 5.431267 4.664736 3.456636 3.802156 11 H 3.887194 4.591198 4.432122 2.710810 2.610525 12 C 3.706747 4.506721 3.814707 3.102340 3.576677 13 H 3.204989 3.826802 3.403465 2.852601 3.274915 14 C 4.830664 5.654087 4.732678 4.343863 4.884265 15 H 5.546783 6.451462 5.410730 4.935223 5.475248 16 H 5.290511 6.014815 5.109092 5.016216 5.574743 6 7 8 9 10 6 C 0.000000 7 H 1.083689 0.000000 8 H 1.086526 1.753941 0.000000 9 C 1.552540 2.166533 2.157418 0.000000 10 H 2.168109 2.537928 2.413694 1.084310 0.000000 11 H 2.162583 3.051168 2.518915 1.087248 1.751522 12 C 2.533322 2.723310 3.449531 1.507812 2.132830 13 H 2.838893 3.079706 3.854191 2.196813 3.069286 14 C 3.584020 3.502780 4.423886 2.501364 2.619368 15 H 3.895555 3.758035 4.544993 2.760731 2.429042 16 H 4.457530 4.291643 5.377192 3.483065 3.690911 11 12 13 14 15 11 H 0.000000 12 C 2.136387 0.000000 13 H 2.553013 1.075023 0.000000 14 C 3.188526 1.316637 2.074338 0.000000 15 H 3.489740 2.095052 3.044346 1.074840 0.000000 16 H 4.097032 2.091603 2.418952 1.073526 1.823960 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.280926 -0.967439 -0.130464 2 1 0 -3.020090 -1.474857 0.459892 3 1 0 -2.048104 -1.406613 -1.083105 4 6 0 -1.699464 0.138649 0.284605 5 1 0 -1.965056 0.553354 1.242777 6 6 0 -0.656240 0.910943 -0.485533 7 1 0 -0.508468 0.471247 -1.464927 8 1 0 -1.002299 1.931062 -0.627443 9 6 0 0.701647 0.954831 0.265863 10 1 0 1.362435 1.658725 -0.227715 11 1 0 0.530306 1.319463 1.275712 12 6 0 1.355031 -0.403054 0.318157 13 1 0 0.780157 -1.175603 0.796030 14 6 0 2.540907 -0.680128 -0.182306 15 1 0 3.142037 0.065682 -0.669841 16 1 0 2.963355 -1.665275 -0.123315 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0378811 1.9244570 1.6575601 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 217.6328532662 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= 9.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\react_lowest.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002188 -0.000201 0.001620 Ang= 0.31 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=4722971. 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) = -231.692649803 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0018 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 -0.000135121 0.000176710 0.000437912 2 1 0.000129012 0.000055574 -0.000111827 3 1 0.000190150 0.000117688 -0.000241071 4 6 -0.000534007 -0.000399284 0.000292257 5 1 0.000126848 0.000049933 -0.000336606 6 6 0.000132848 -0.000008773 0.000305242 7 1 0.000128308 -0.000040912 -0.000068548 8 1 -0.000049804 -0.000146255 0.000256066 9 6 -0.000355780 0.000409599 -0.000260381 10 1 -0.000034989 0.000072523 0.000127631 11 1 -0.000126357 -0.000075994 -0.000010958 12 6 0.000641135 0.000378593 -0.000561825 13 1 -0.000162321 -0.000120647 -0.000138107 14 6 0.000146839 -0.000325112 0.000114344 15 1 0.000073497 -0.000023624 0.000145863 16 1 -0.000170260 -0.000120020 0.000050007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641135 RMS 0.000242252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000517913 RMS 0.000162914 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -2.40D-05 DEPred=-4.25D-05 R= 5.66D-01 TightC=F SS= 1.41D+00 RLast= 9.08D-02 DXNew= 2.0182D+00 2.7226D-01 Trust test= 5.66D-01 RLast= 9.08D-02 DXMaxT set to 1.20D+00 ITU= 1 1 -1 1 1 1 0 Eigenvalues --- 0.00194 0.00253 0.00285 0.01281 0.01545 Eigenvalues --- 0.02681 0.02688 0.02817 0.03128 0.04069 Eigenvalues --- 0.04681 0.05267 0.05393 0.09197 0.09581 Eigenvalues --- 0.12757 0.12906 0.15348 0.15991 0.16000 Eigenvalues --- 0.16002 0.16038 0.16325 0.21260 0.21876 Eigenvalues --- 0.22074 0.23806 0.28110 0.28537 0.32058 Eigenvalues --- 0.36824 0.37224 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37255 0.37411 0.37557 Eigenvalues --- 0.53953 0.61169 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-5.20337786D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70105 0.29895 Iteration 1 RMS(Cart)= 0.00943745 RMS(Int)= 0.00002713 Iteration 2 RMS(Cart)= 0.00004523 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02858 -0.00001 0.00003 -0.00005 -0.00002 2.02856 R2 2.03056 -0.00004 0.00016 -0.00024 -0.00008 2.03048 R3 2.48828 -0.00040 0.00002 -0.00067 -0.00064 2.48764 R4 2.03584 -0.00006 0.00021 -0.00032 -0.00011 2.03572 R5 2.85209 -0.00008 -0.00061 0.00031 -0.00030 2.85179 R6 2.04787 -0.00008 0.00022 -0.00028 -0.00007 2.04781 R7 2.05324 0.00017 0.00016 0.00021 0.00037 2.05360 R8 2.93387 0.00041 -0.00107 0.00221 0.00114 2.93502 R9 2.04905 0.00008 0.00019 0.00001 0.00019 2.04924 R10 2.05460 -0.00012 -0.00005 0.00005 0.00001 2.05461 R11 2.84935 0.00046 0.00157 -0.00157 0.00000 2.84935 R12 2.03150 0.00008 0.00037 -0.00029 0.00008 2.03158 R13 2.48808 -0.00052 -0.00008 -0.00067 -0.00075 2.48734 R14 2.03115 -0.00003 0.00025 -0.00037 -0.00012 2.03103 R15 2.02867 -0.00001 0.00004 -0.00005 -0.00001 2.02866 A1 2.03037 0.00011 -0.00104 0.00152 0.00047 2.03084 A2 2.12677 -0.00003 0.00037 -0.00044 -0.00007 2.12670 A3 2.12600 -0.00008 0.00069 -0.00105 -0.00036 2.12564 A4 2.08846 0.00004 -0.00014 0.00039 0.00025 2.08872 A5 2.18245 -0.00004 0.00079 -0.00082 -0.00003 2.18242 A6 2.01227 0.00000 -0.00068 0.00043 -0.00024 2.01202 A7 1.92602 -0.00007 0.00032 -0.00160 -0.00127 1.92475 A8 1.90384 -0.00011 0.00025 -0.00045 -0.00019 1.90365 A9 1.95202 0.00005 -0.00039 0.00081 0.00042 1.95244 A10 1.88214 0.00004 -0.00107 0.00169 0.00062 1.88276 A11 1.90668 -0.00011 -0.00005 -0.00083 -0.00088 1.90580 A12 1.89150 0.00022 0.00091 0.00046 0.00137 1.89288 A13 1.90821 -0.00005 -0.00022 0.00082 0.00060 1.90881 A14 1.89776 -0.00013 -0.00031 -0.00110 -0.00141 1.89635 A15 1.95016 0.00012 0.00090 -0.00068 0.00023 1.95039 A16 1.87667 0.00003 -0.00163 0.00207 0.00043 1.87710 A17 1.91381 0.00013 0.00218 -0.00115 0.00103 1.91484 A18 1.91569 -0.00010 -0.00105 0.00016 -0.00089 1.91481 A19 2.01625 0.00010 0.00003 -0.00030 -0.00028 2.01597 A20 2.17321 0.00009 0.00079 -0.00040 0.00039 2.17359 A21 2.09368 -0.00019 -0.00085 0.00065 -0.00021 2.09348 A22 2.12954 -0.00016 0.00073 -0.00143 -0.00070 2.12884 A23 2.12546 0.00002 0.00036 -0.00028 0.00007 2.12554 A24 2.02818 0.00015 -0.00109 0.00172 0.00063 2.02881 D1 0.00154 -0.00004 0.00077 0.00101 0.00178 0.00331 D2 -3.13920 -0.00025 -0.00426 -0.00261 -0.00687 3.13712 D3 3.13289 0.00038 0.00451 0.00570 0.01020 -3.14010 D4 -0.00785 0.00016 -0.00053 0.00208 0.00156 -0.00629 D5 0.07858 0.00007 0.00878 -0.00686 0.00192 0.08051 D6 2.14327 0.00001 0.00783 -0.00602 0.00181 2.14508 D7 -2.04779 0.00023 0.00889 -0.00524 0.00366 -2.04414 D8 -3.06219 -0.00013 0.00395 -0.01033 -0.00638 -3.06857 D9 -0.99750 -0.00020 0.00299 -0.00949 -0.00650 -1.00399 D10 1.09462 0.00003 0.00406 -0.00871 -0.00465 1.08997 D11 -2.96677 -0.00001 -0.00183 -0.00994 -0.01177 -2.97854 D12 -0.92254 -0.00008 -0.00409 -0.00763 -0.01172 -0.93426 D13 1.19458 -0.00022 -0.00504 -0.00860 -0.01364 1.18095 D14 1.17896 0.00012 -0.00195 -0.00788 -0.00982 1.16914 D15 -3.05999 0.00005 -0.00420 -0.00557 -0.00977 -3.06976 D16 -0.94287 -0.00009 -0.00515 -0.00654 -0.01169 -0.95456 D17 -0.86743 0.00002 -0.00116 -0.00969 -0.01085 -0.87828 D18 1.17681 -0.00005 -0.00342 -0.00738 -0.01080 1.16601 D19 -2.98926 -0.00019 -0.00436 -0.00835 -0.01271 -3.00197 D20 -1.02875 0.00021 0.00862 0.00302 0.01164 -1.01711 D21 2.10243 0.00003 0.00622 -0.00222 0.00399 2.10642 D22 3.13584 0.00011 0.00679 0.00322 0.01001 -3.13733 D23 -0.01617 -0.00008 0.00439 -0.00202 0.00237 -0.01379 D24 1.07795 0.00005 0.00811 0.00130 0.00941 1.08736 D25 -2.07405 -0.00013 0.00571 -0.00394 0.00176 -2.07229 D26 0.00707 0.00014 0.00221 0.00135 0.00357 0.01063 D27 -3.13776 0.00027 0.00293 0.00393 0.00687 -3.13090 D28 3.13781 -0.00005 -0.00028 -0.00411 -0.00439 3.13342 D29 -0.00702 0.00008 0.00044 -0.00153 -0.00109 -0.00811 Item Value Threshold Converged? Maximum Force 0.000518 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.032590 0.001800 NO RMS Displacement 0.009426 0.001200 NO Predicted change in Energy=-1.181866D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.965451 -0.293634 -0.296295 2 1 0 2.415475 -1.253880 -0.129728 3 1 0 1.036351 -0.289366 -0.835991 4 6 0 2.520054 0.818282 0.138416 5 1 0 3.453219 0.774514 0.674863 6 6 0 1.954743 2.203455 -0.059362 7 1 0 0.985164 2.148309 -0.540174 8 1 0 1.819587 2.673688 0.910986 9 6 0 2.897237 3.096643 -0.911520 10 1 0 2.538784 4.119891 -0.890883 11 1 0 3.886796 3.086774 -0.461196 12 6 0 2.982987 2.616481 -2.338259 13 1 0 3.326337 1.605853 -2.466751 14 6 0 2.652752 3.336874 -3.389197 15 1 0 2.298687 4.347544 -3.297947 16 1 0 2.722296 2.946529 -4.386814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073470 0.000000 3 H 1.074485 1.825124 0.000000 4 C 1.316403 2.092055 2.092303 0.000000 5 H 2.073051 2.416332 3.042330 1.077259 0.000000 6 C 2.508328 3.488609 2.767807 1.509105 2.196905 7 H 2.642636 3.713374 2.456092 2.141342 3.074886 8 H 3.206837 4.106575 3.527758 2.128391 2.516221 9 C 3.569413 4.446385 3.864409 2.536840 2.866707 10 H 4.490151 5.428810 4.658526 3.458385 3.805167 11 H 3.891776 4.595208 4.434392 2.715432 2.612502 12 C 3.697806 4.492146 3.806592 3.095439 3.562704 13 H 3.189192 3.803869 3.390468 2.838530 3.252224 14 C 4.818612 5.635199 4.720300 4.336469 4.870628 15 H 5.537282 6.436397 5.399597 4.930850 5.466507 16 H 5.272933 5.988352 5.091342 5.004802 5.556300 6 7 8 9 10 6 C 0.000000 7 H 1.083653 0.000000 8 H 1.086720 1.754466 0.000000 9 C 1.553143 2.166393 2.159109 0.000000 10 H 2.169160 2.534535 2.419810 1.084413 0.000000 11 H 2.162071 3.050643 2.515328 1.087251 1.751884 12 C 2.534018 2.728294 3.451719 1.507810 2.133649 13 H 2.834418 3.080106 3.849633 2.196662 3.069851 14 C 3.586036 3.508628 4.430074 2.501273 2.620625 15 H 3.899211 3.763946 4.554827 2.760081 2.429697 16 H 4.457369 4.295512 5.381079 3.482930 3.692152 11 12 13 14 15 11 H 0.000000 12 C 2.135746 0.000000 13 H 2.555287 1.075066 0.000000 14 C 3.187256 1.316242 2.073899 0.000000 15 H 3.486945 2.094241 3.043652 1.074775 0.000000 16 H 4.097097 2.091284 2.418454 1.073520 1.824258 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.274204 -0.970280 -0.132716 2 1 0 -3.005041 -1.487237 0.459712 3 1 0 -2.040653 -1.404102 -1.087583 4 6 0 -1.696685 0.135979 0.286305 5 1 0 -1.955543 0.540503 1.250587 6 6 0 -0.658984 0.916614 -0.482580 7 1 0 -0.514202 0.482677 -1.464945 8 1 0 -1.009311 1.936523 -0.616802 9 6 0 0.702935 0.958677 0.262846 10 1 0 1.364089 1.659118 -0.235361 11 1 0 0.535723 1.326821 1.272115 12 6 0 1.351593 -0.401334 0.318570 13 1 0 0.771091 -1.172031 0.792712 14 6 0 2.535671 -0.684426 -0.181740 15 1 0 3.140122 0.058778 -0.669007 16 1 0 2.951765 -1.672430 -0.125538 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0010821 1.9325542 1.6611741 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 217.7054522669 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= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\react_lowest.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000652 -0.000220 -0.000104 Ang= -0.08 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=4722955. 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) = -231.692660183 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0018 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 -0.000023477 -0.000099865 -0.000114155 2 1 -0.000016199 0.000016834 0.000061802 3 1 -0.000013423 0.000024005 0.000041630 4 6 0.000180379 0.000040493 -0.000056727 5 1 -0.000022955 -0.000032853 0.000050227 6 6 -0.000149333 0.000091337 0.000132998 7 1 0.000018184 0.000021038 -0.000004746 8 1 -0.000014646 -0.000011157 0.000001635 9 6 0.000092589 0.000147306 0.000120928 10 1 -0.000017886 -0.000049985 0.000143887 11 1 -0.000073434 0.000035672 0.000035563 12 6 -0.000051105 -0.000204370 -0.000186500 13 1 0.000081112 0.000034081 -0.000130341 14 6 -0.000091843 -0.000058321 -0.000160258 15 1 0.000083580 0.000054522 0.000035787 16 1 0.000018457 -0.000008735 0.000028269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204370 RMS 0.000085588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000451338 RMS 0.000072697 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -1.04D-05 DEPred=-1.18D-05 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 4.37D-02 DXNew= 2.0182D+00 1.3114D-01 Trust test= 8.78D-01 RLast= 4.37D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00192 0.00251 0.00285 0.01286 0.01675 Eigenvalues --- 0.02680 0.02764 0.02774 0.03407 0.04051 Eigenvalues --- 0.04849 0.05311 0.05437 0.09046 0.09620 Eigenvalues --- 0.12865 0.12907 0.14825 0.15997 0.16000 Eigenvalues --- 0.16005 0.16042 0.16332 0.21163 0.21981 Eigenvalues --- 0.22101 0.23831 0.28387 0.29851 0.30897 Eigenvalues --- 0.36785 0.37222 0.37225 0.37230 0.37230 Eigenvalues --- 0.37232 0.37238 0.37288 0.37357 0.37582 Eigenvalues --- 0.53953 0.61049 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-8.41066956D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.79963 0.13260 0.06778 Iteration 1 RMS(Cart)= 0.00253182 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000344 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02856 -0.00001 0.00001 -0.00005 -0.00004 2.02853 R2 2.03048 -0.00001 0.00005 -0.00009 -0.00004 2.03044 R3 2.48764 0.00008 0.00013 -0.00002 0.00011 2.48775 R4 2.03572 0.00001 0.00007 -0.00008 -0.00001 2.03571 R5 2.85179 0.00008 -0.00008 0.00033 0.00025 2.85205 R6 2.04781 -0.00002 0.00006 -0.00012 -0.00006 2.04775 R7 2.05360 0.00000 -0.00004 0.00005 0.00001 2.05362 R8 2.93502 0.00006 -0.00047 0.00074 0.00027 2.93529 R9 2.04924 -0.00004 0.00000 -0.00009 -0.00009 2.04916 R10 2.05461 -0.00005 -0.00001 -0.00013 -0.00014 2.05447 R11 2.84935 0.00045 0.00036 0.00099 0.00134 2.85069 R12 2.03158 0.00001 0.00007 -0.00005 0.00002 2.03160 R13 2.48734 0.00007 0.00013 -0.00005 0.00008 2.48742 R14 2.03103 0.00003 0.00008 -0.00005 0.00003 2.03106 R15 2.02866 -0.00002 0.00001 -0.00007 -0.00005 2.02860 A1 2.03084 0.00004 -0.00033 0.00062 0.00029 2.03114 A2 2.12670 -0.00002 0.00010 -0.00021 -0.00011 2.12659 A3 2.12564 -0.00002 0.00023 -0.00041 -0.00018 2.12546 A4 2.08872 -0.00001 -0.00008 0.00006 -0.00002 2.08870 A5 2.18242 -0.00004 0.00019 -0.00042 -0.00024 2.18218 A6 2.01202 0.00005 -0.00010 0.00037 0.00027 2.01229 A7 1.92475 0.00003 0.00033 -0.00034 -0.00002 1.92473 A8 1.90365 -0.00001 0.00010 -0.00020 -0.00010 1.90355 A9 1.95244 -0.00002 -0.00017 0.00015 -0.00002 1.95242 A10 1.88276 -0.00001 -0.00037 0.00040 0.00003 1.88279 A11 1.90580 -0.00002 0.00017 -0.00037 -0.00021 1.90559 A12 1.89288 0.00002 -0.00007 0.00039 0.00032 1.89320 A13 1.90881 -0.00013 -0.00017 -0.00068 -0.00085 1.90797 A14 1.89635 -0.00005 0.00021 -0.00066 -0.00045 1.89590 A15 1.95039 0.00010 0.00016 0.00038 0.00054 1.95093 A16 1.87710 0.00000 -0.00046 0.00010 -0.00035 1.87674 A17 1.91484 0.00007 0.00029 0.00050 0.00079 1.91563 A18 1.91481 0.00001 -0.00006 0.00033 0.00027 1.91508 A19 2.01597 0.00012 0.00006 0.00058 0.00064 2.01662 A20 2.17359 0.00001 0.00010 -0.00006 0.00004 2.17363 A21 2.09348 -0.00013 -0.00015 -0.00050 -0.00065 2.09282 A22 2.12884 -0.00004 0.00031 -0.00061 -0.00030 2.12854 A23 2.12554 -0.00001 0.00007 -0.00012 -0.00005 2.12548 A24 2.02881 0.00004 -0.00037 0.00073 0.00035 2.02916 D1 0.00331 0.00003 -0.00018 0.00030 0.00012 0.00343 D2 3.13712 0.00008 0.00041 0.00199 0.00240 3.13952 D3 -3.14010 -0.00006 -0.00102 -0.00046 -0.00148 -3.14158 D4 -0.00629 -0.00001 -0.00043 0.00124 0.00080 -0.00549 D5 0.08051 -0.00003 0.00161 -0.00359 -0.00199 0.07852 D6 2.14508 -0.00003 0.00141 -0.00343 -0.00202 2.14307 D7 -2.04414 -0.00002 0.00128 -0.00298 -0.00170 -2.04583 D8 -3.06857 0.00002 0.00217 -0.00197 0.00021 -3.06836 D9 -1.00399 0.00002 0.00198 -0.00180 0.00018 -1.00381 D10 1.08997 0.00003 0.00185 -0.00135 0.00050 1.09047 D11 -2.97854 0.00006 0.00194 -0.00113 0.00081 -2.97773 D12 -0.93426 -0.00004 0.00142 -0.00176 -0.00034 -0.93459 D13 1.18095 0.00000 0.00159 -0.00155 0.00004 1.18099 D14 1.16914 0.00005 0.00153 -0.00054 0.00099 1.17013 D15 -3.06976 -0.00005 0.00100 -0.00117 -0.00016 -3.06992 D16 -0.95456 -0.00001 0.00117 -0.00096 0.00022 -0.95434 D17 -0.87828 0.00006 0.00191 -0.00102 0.00089 -0.87739 D18 1.16601 -0.00004 0.00139 -0.00166 -0.00027 1.16574 D19 -3.00197 0.00000 0.00156 -0.00144 0.00011 -3.00186 D20 -1.01711 -0.00004 -0.00038 0.00221 0.00183 -1.01528 D21 2.10642 0.00000 0.00061 0.00324 0.00385 2.11027 D22 -3.13733 0.00001 -0.00047 0.00247 0.00200 -3.13533 D23 -0.01379 0.00006 0.00052 0.00350 0.00402 -0.00977 D24 1.08736 -0.00003 -0.00005 0.00184 0.00180 1.08916 D25 -2.07229 0.00002 0.00094 0.00288 0.00382 -2.06847 D26 0.01063 0.00006 -0.00021 0.00143 0.00121 0.01185 D27 -3.13090 -0.00003 -0.00071 -0.00041 -0.00112 -3.13202 D28 3.13342 0.00011 0.00082 0.00252 0.00333 3.13675 D29 -0.00811 0.00001 0.00032 0.00068 0.00100 -0.00711 Item Value Threshold Converged? Maximum Force 0.000451 0.000450 NO RMS Force 0.000073 0.000300 YES Maximum Displacement 0.009641 0.001800 NO RMS Displacement 0.002531 0.001200 NO Predicted change in Energy=-1.265614D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.965665 -0.294629 -0.294533 2 1 0 2.415315 -1.254784 -0.126554 3 1 0 1.035664 -0.290640 -0.832638 4 6 0 2.521038 0.817721 0.138259 5 1 0 3.454410 0.774283 0.674357 6 6 0 1.954576 2.202624 -0.059149 7 1 0 0.984814 2.146797 -0.539441 8 1 0 1.819603 2.672598 0.911357 9 6 0 2.895895 3.096476 -0.912173 10 1 0 2.536563 4.119338 -0.890095 11 1 0 3.885497 3.087268 -0.462110 12 6 0 2.981349 2.616709 -2.339814 13 1 0 3.323684 1.605873 -2.469460 14 6 0 2.653955 3.338668 -3.390622 15 1 0 2.303789 4.350662 -3.298808 16 1 0 2.724103 2.948992 -4.388427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073452 0.000000 3 H 1.074465 1.825257 0.000000 4 C 1.316462 2.092028 2.092234 0.000000 5 H 2.073085 2.416255 3.042273 1.077252 0.000000 6 C 2.508347 3.488623 2.767499 1.509240 2.197201 7 H 2.642463 3.713160 2.455534 2.141425 3.075061 8 H 3.206235 4.105662 3.526593 2.128440 2.516418 9 C 3.570210 4.447653 3.865144 2.537055 2.867333 10 H 4.490404 5.429446 4.658745 3.458096 3.805174 11 H 3.892437 4.596460 4.434986 2.715333 2.612909 12 C 3.700091 4.495260 3.809192 3.096625 3.564203 13 H 3.191619 3.807585 3.392784 2.840004 3.254569 14 C 4.822899 5.640114 4.725889 4.338875 4.872459 15 H 5.542448 6.441790 5.406646 4.933791 5.468131 16 H 5.277904 5.994217 5.098007 5.007438 5.558281 6 7 8 9 10 6 C 0.000000 7 H 1.083621 0.000000 8 H 1.086727 1.754467 0.000000 9 C 1.553288 2.166345 2.159477 0.000000 10 H 2.168634 2.534127 2.419156 1.084368 0.000000 11 H 2.161812 3.050316 2.515210 1.087178 1.751560 12 C 2.535185 2.729159 3.452954 1.508522 2.134810 13 H 2.835520 3.080241 3.850985 2.197736 3.071068 14 C 3.588654 3.512239 4.432473 2.501979 2.622186 15 H 3.902744 3.769724 4.558050 2.760362 2.430965 16 H 4.460032 4.299224 5.383514 3.483619 3.693671 11 12 13 14 15 11 H 0.000000 12 C 2.136512 0.000000 13 H 2.557268 1.075077 0.000000 14 C 3.186860 1.316286 2.073561 0.000000 15 H 3.484942 2.094123 3.043332 1.074792 0.000000 16 H 4.096818 2.091268 2.417829 1.073491 1.824449 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.276012 -0.969749 -0.132976 2 1 0 -3.007754 -1.486190 0.458752 3 1 0 -2.043776 -1.401909 -1.088893 4 6 0 -1.696945 0.135236 0.287456 5 1 0 -1.955404 0.538991 1.252159 6 6 0 -0.659952 0.916628 -0.481878 7 1 0 -0.515927 0.483341 -1.464606 8 1 0 -1.010698 1.936528 -0.615133 9 6 0 0.702819 0.958127 0.262324 10 1 0 1.362490 1.659776 -0.236049 11 1 0 0.536160 1.325765 1.271791 12 6 0 1.352543 -0.402220 0.316662 13 1 0 0.772632 -1.174388 0.789155 14 6 0 2.538140 -0.683448 -0.181212 15 1 0 3.143637 0.061717 -0.664202 16 1 0 2.955082 -1.671076 -0.125235 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0081950 1.9299832 1.6593570 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 217.6597860138 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= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\react_lowest.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000321 -0.000051 -0.000068 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661149 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0018 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 -0.000006612 -0.000012504 0.000000527 2 1 0.000007748 0.000002181 -0.000014721 3 1 -0.000003042 -0.000002167 0.000001638 4 6 -0.000009193 0.000005225 0.000045041 5 1 0.000007828 -0.000003180 -0.000004510 6 6 -0.000013585 -0.000011544 -0.000062145 7 1 -0.000014653 -0.000000711 0.000006307 8 1 0.000017785 0.000010520 -0.000024911 9 6 0.000020620 -0.000005080 0.000036760 10 1 0.000000657 -0.000005630 -0.000025879 11 1 0.000008816 0.000007755 -0.000020332 12 6 0.000009353 -0.000017183 0.000056762 13 1 -0.000020078 -0.000009417 0.000008296 14 6 0.000042200 0.000047696 -0.000008121 15 1 -0.000041397 -0.000000256 -0.000005650 16 1 -0.000006445 -0.000005704 0.000010937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062145 RMS 0.000021162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064629 RMS 0.000015621 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -9.66D-07 DEPred=-1.27D-06 R= 7.63D-01 TightC=F SS= 1.41D+00 RLast= 9.95D-03 DXNew= 2.0182D+00 2.9857D-02 Trust test= 7.63D-01 RLast= 9.95D-03 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00196 0.00249 0.00287 0.01285 0.01699 Eigenvalues --- 0.02680 0.02766 0.02943 0.03664 0.04091 Eigenvalues --- 0.04862 0.05310 0.05460 0.09264 0.09748 Eigenvalues --- 0.12825 0.12982 0.14519 0.15986 0.16000 Eigenvalues --- 0.16004 0.16042 0.16298 0.21027 0.21979 Eigenvalues --- 0.22256 0.23846 0.28221 0.29897 0.31892 Eigenvalues --- 0.36781 0.37211 0.37227 0.37230 0.37230 Eigenvalues --- 0.37231 0.37246 0.37269 0.37444 0.37562 Eigenvalues --- 0.53960 0.61178 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-4.46107369D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.79893 0.17804 0.02168 0.00135 Iteration 1 RMS(Cart)= 0.00054425 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02853 0.00000 0.00001 -0.00001 0.00000 2.02853 R2 2.03044 0.00000 0.00001 -0.00001 0.00000 2.03045 R3 2.48775 0.00002 -0.00001 0.00003 0.00003 2.48778 R4 2.03571 0.00000 0.00001 0.00000 0.00001 2.03572 R5 2.85205 0.00001 -0.00005 0.00010 0.00006 2.85210 R6 2.04775 0.00001 0.00001 0.00000 0.00002 2.04776 R7 2.05362 -0.00002 -0.00001 -0.00003 -0.00004 2.05357 R8 2.93529 -0.00001 -0.00009 0.00004 -0.00005 2.93524 R9 2.04916 -0.00001 0.00001 -0.00003 -0.00002 2.04914 R10 2.05447 0.00000 0.00003 -0.00004 -0.00001 2.05446 R11 2.85069 -0.00006 -0.00026 0.00016 -0.00010 2.85059 R12 2.03160 0.00000 0.00000 0.00001 0.00001 2.03161 R13 2.48742 0.00003 0.00000 0.00004 0.00004 2.48746 R14 2.03106 0.00001 0.00000 0.00003 0.00003 2.03110 R15 2.02860 -0.00001 0.00001 -0.00003 -0.00002 2.02858 A1 2.03114 0.00000 -0.00007 0.00008 0.00000 2.03114 A2 2.12659 0.00000 0.00003 -0.00004 -0.00001 2.12658 A3 2.12546 0.00000 0.00005 -0.00004 0.00001 2.12546 A4 2.08870 0.00000 0.00000 -0.00003 -0.00003 2.08867 A5 2.18218 0.00000 0.00005 -0.00006 -0.00001 2.18217 A6 2.01229 0.00000 -0.00005 0.00009 0.00004 2.01233 A7 1.92473 -0.00001 0.00003 0.00007 0.00010 1.92483 A8 1.90355 0.00001 0.00003 -0.00002 0.00001 1.90356 A9 1.95242 0.00001 -0.00001 0.00003 0.00003 1.95244 A10 1.88279 0.00000 -0.00003 0.00002 0.00000 1.88279 A11 1.90559 0.00001 0.00006 0.00007 0.00013 1.90573 A12 1.89320 -0.00003 -0.00009 -0.00018 -0.00027 1.89292 A13 1.90797 0.00002 0.00016 -0.00017 -0.00002 1.90795 A14 1.89590 0.00003 0.00012 0.00013 0.00025 1.89615 A15 1.95093 -0.00003 -0.00011 -0.00001 -0.00012 1.95081 A16 1.87674 0.00000 0.00005 -0.00002 0.00004 1.87678 A17 1.91563 -0.00001 -0.00017 0.00001 -0.00016 1.91547 A18 1.91508 0.00000 -0.00004 0.00006 0.00002 1.91510 A19 2.01662 0.00001 -0.00012 0.00018 0.00006 2.01668 A20 2.17363 -0.00003 -0.00001 -0.00009 -0.00010 2.17353 A21 2.09282 0.00002 0.00013 -0.00009 0.00004 2.09286 A22 2.12854 0.00002 0.00008 0.00000 0.00008 2.12862 A23 2.12548 -0.00002 0.00001 -0.00009 -0.00008 2.12540 A24 2.02916 0.00000 -0.00009 0.00009 0.00000 2.02916 D1 0.00343 -0.00001 -0.00006 0.00001 -0.00005 0.00338 D2 3.13952 -0.00002 -0.00034 -0.00022 -0.00057 3.13895 D3 -3.14158 0.00000 0.00008 0.00005 0.00013 -3.14145 D4 -0.00549 -0.00001 -0.00020 -0.00019 -0.00039 -0.00588 D5 0.07852 0.00001 0.00039 -0.00014 0.00025 0.07877 D6 2.14307 0.00002 0.00040 -0.00009 0.00031 2.14338 D7 -2.04583 -0.00001 0.00030 -0.00030 -0.00001 -2.04584 D8 -3.06836 0.00000 0.00012 -0.00037 -0.00025 -3.06861 D9 -1.00381 0.00000 0.00013 -0.00032 -0.00019 -1.00401 D10 1.09047 -0.00002 0.00003 -0.00053 -0.00051 1.08996 D11 -2.97773 -0.00001 0.00010 0.00020 0.00030 -2.97743 D12 -0.93459 0.00001 0.00032 0.00015 0.00047 -0.93412 D13 1.18099 0.00001 0.00028 0.00031 0.00059 1.18158 D14 1.17013 -0.00002 0.00002 0.00004 0.00006 1.17019 D15 -3.06992 0.00000 0.00024 0.00000 0.00024 -3.06969 D16 -0.95434 0.00000 0.00020 0.00015 0.00035 -0.95398 D17 -0.87739 -0.00001 0.00007 0.00008 0.00015 -0.87724 D18 1.16574 0.00001 0.00029 0.00003 0.00032 1.16606 D19 -3.00186 0.00001 0.00025 0.00019 0.00044 -3.00142 D20 -1.01528 -0.00001 -0.00060 -0.00010 -0.00069 -1.01598 D21 2.11027 -0.00001 -0.00084 -0.00023 -0.00107 2.10921 D22 -3.13533 0.00000 -0.00060 0.00012 -0.00049 -3.13582 D23 -0.00977 -0.00001 -0.00084 -0.00002 -0.00086 -0.01063 D24 1.08916 0.00001 -0.00054 0.00010 -0.00044 1.08871 D25 -2.06847 0.00000 -0.00078 -0.00003 -0.00082 -2.06929 D26 0.01185 -0.00003 -0.00032 -0.00029 -0.00061 0.01124 D27 -3.13202 0.00001 0.00008 0.00035 0.00043 -3.13159 D28 3.13675 -0.00004 -0.00057 -0.00043 -0.00100 3.13575 D29 -0.00711 0.00000 -0.00017 0.00021 0.00004 -0.00708 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002448 0.001800 NO RMS Displacement 0.000544 0.001200 YES Predicted change in Energy=-8.321336D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.965566 -0.294636 -0.294485 2 1 0 2.415309 -1.254752 -0.126547 3 1 0 1.035691 -0.290691 -0.832811 4 6 0 2.520791 0.817747 0.138458 5 1 0 3.454106 0.774325 0.674668 6 6 0 1.954533 2.202687 -0.059492 7 1 0 0.984911 2.146951 -0.540098 8 1 0 1.819340 2.672940 0.910822 9 6 0 2.896364 3.096357 -0.912099 10 1 0 2.537233 4.119281 -0.890112 11 1 0 3.885918 3.086942 -0.461946 12 6 0 2.981846 2.616753 -2.339735 13 1 0 3.324426 1.606019 -2.469557 14 6 0 2.653783 3.338700 -3.390370 15 1 0 2.302493 4.350305 -3.298358 16 1 0 2.723608 2.949030 -4.388188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073450 0.000000 3 H 1.074466 1.825258 0.000000 4 C 1.316476 2.092033 2.092253 0.000000 5 H 2.073086 2.416236 3.042283 1.077257 0.000000 6 C 2.508379 3.488652 2.767531 1.509269 2.197255 7 H 2.642604 3.713306 2.455679 2.141530 3.075172 8 H 3.206346 4.105858 3.526680 2.128455 2.516539 9 C 3.570247 4.447544 3.865292 2.537082 2.867183 10 H 4.490461 5.429376 4.658945 3.458085 3.804987 11 H 3.892411 4.596247 4.435058 2.715382 2.612767 12 C 3.700279 4.495299 3.809406 3.096843 3.564295 13 H 3.192167 3.807912 3.393340 2.840588 3.254947 14 C 4.822788 5.639966 4.725655 4.338839 4.872482 15 H 5.541863 6.441256 5.405789 4.933389 5.467978 16 H 5.277727 5.994031 5.097603 5.007396 5.558370 6 7 8 9 10 6 C 0.000000 7 H 1.083630 0.000000 8 H 1.086704 1.754453 0.000000 9 C 1.553264 2.166427 2.159237 0.000000 10 H 2.168594 2.534225 2.418809 1.084358 0.000000 11 H 2.161972 3.050497 2.515280 1.087172 1.751571 12 C 2.535021 2.728949 3.452637 1.508467 2.134638 13 H 2.835671 3.080381 3.851047 2.197730 3.070962 14 C 3.588067 3.511332 4.431680 2.501880 2.621866 15 H 3.901742 3.768128 4.556774 2.760308 2.430663 16 H 4.459384 4.298162 5.382697 3.483496 3.693340 11 12 13 14 15 11 H 0.000000 12 C 2.136472 0.000000 13 H 2.557128 1.075080 0.000000 14 C 3.187037 1.316308 2.073607 0.000000 15 H 3.485477 2.094202 3.043413 1.074809 0.000000 16 H 4.096993 2.091232 2.417810 1.073480 1.824456 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.276112 -0.969644 -0.132880 2 1 0 -3.007801 -1.485928 0.459046 3 1 0 -2.043783 -1.402183 -1.088606 4 6 0 -1.697072 0.135510 0.287190 5 1 0 -1.955560 0.539553 1.251771 6 6 0 -0.659622 0.916339 -0.482156 7 1 0 -0.515343 0.482700 -1.464702 8 1 0 -1.010014 1.936276 -0.615866 9 6 0 0.702829 0.958101 0.262567 10 1 0 1.362667 1.659603 -0.235770 11 1 0 0.535999 1.325860 1.271955 12 6 0 1.352592 -0.402157 0.317153 13 1 0 0.772875 -1.174247 0.790020 14 6 0 2.537934 -0.683465 -0.181342 15 1 0 3.142882 0.061395 -0.665528 16 1 0 2.954783 -1.671128 -0.125507 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0082127 1.9299985 1.6594805 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 217.6613116610 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= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\react_lowest.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000083 0.000011 0.000027 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661220 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0018 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 0.000001480 0.000004976 0.000000801 2 1 -0.000000648 -0.000000836 0.000000045 3 1 -0.000000325 -0.000001285 0.000000242 4 6 -0.000005730 0.000004174 -0.000012504 5 1 -0.000002371 0.000002645 0.000002366 6 6 0.000011448 -0.000008850 0.000006794 7 1 0.000003062 -0.000001500 -0.000000269 8 1 -0.000001818 0.000000554 0.000003188 9 6 0.000000283 -0.000005976 -0.000005112 10 1 0.000000807 0.000002611 -0.000009430 11 1 -0.000002774 -0.000001769 -0.000000989 12 6 -0.000001218 0.000002900 0.000009696 13 1 0.000002995 0.000002199 0.000003044 14 6 -0.000021930 -0.000003264 0.000007394 15 1 0.000009125 0.000000713 -0.000002411 16 1 0.000007614 0.000002709 -0.000002854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021930 RMS 0.000005669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015937 RMS 0.000003836 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -7.10D-08 DEPred=-8.32D-08 R= 8.53D-01 Trust test= 8.53D-01 RLast= 2.73D-03 DXMaxT set to 1.20D+00 ITU= 0 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00193 0.00250 0.00299 0.01284 0.01695 Eigenvalues --- 0.02714 0.02758 0.03017 0.03894 0.04518 Eigenvalues --- 0.04985 0.05327 0.05441 0.09124 0.09637 Eigenvalues --- 0.12869 0.13050 0.14528 0.15952 0.16001 Eigenvalues --- 0.16005 0.16084 0.16315 0.21008 0.21970 Eigenvalues --- 0.22167 0.23830 0.28539 0.29935 0.31277 Eigenvalues --- 0.36777 0.37220 0.37225 0.37230 0.37231 Eigenvalues --- 0.37235 0.37240 0.37271 0.37557 0.37588 Eigenvalues --- 0.53943 0.61201 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.98574444D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.68655 0.24848 0.05910 0.00669 -0.00081 Iteration 1 RMS(Cart)= 0.00020349 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R2 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R3 2.48778 0.00000 -0.00001 0.00001 -0.00001 2.48777 R4 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R5 2.85210 -0.00001 -0.00003 0.00000 -0.00004 2.85207 R6 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 R7 2.05357 0.00000 0.00001 0.00000 0.00001 2.05358 R8 2.93524 0.00000 -0.00001 0.00000 0.00000 2.93524 R9 2.04914 0.00000 0.00001 0.00000 0.00000 2.04914 R10 2.05446 0.00000 0.00001 -0.00002 0.00000 2.05445 R11 2.85059 -0.00002 -0.00006 0.00001 -0.00005 2.85054 R12 2.03161 0.00000 0.00000 0.00000 0.00000 2.03160 R13 2.48746 0.00000 -0.00001 0.00001 0.00000 2.48746 R14 2.03110 0.00000 -0.00001 0.00001 0.00000 2.03109 R15 2.02858 0.00000 0.00001 -0.00001 0.00000 2.02859 A1 2.03114 0.00000 -0.00002 0.00001 -0.00001 2.03113 A2 2.12658 0.00000 0.00001 -0.00001 0.00000 2.12658 A3 2.12546 0.00000 0.00001 0.00000 0.00001 2.12547 A4 2.08867 0.00000 0.00001 0.00000 0.00001 2.08868 A5 2.18217 0.00000 0.00002 -0.00001 0.00001 2.18218 A6 2.01233 0.00000 -0.00003 0.00001 -0.00002 2.01231 A7 1.92483 0.00000 -0.00002 -0.00001 -0.00003 1.92480 A8 1.90356 0.00000 0.00000 0.00002 0.00002 1.90358 A9 1.95244 0.00000 -0.00001 0.00001 0.00000 1.95244 A10 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A11 1.90573 0.00000 -0.00002 0.00001 -0.00002 1.90571 A12 1.89292 0.00000 0.00005 -0.00003 0.00003 1.89295 A13 1.90795 0.00001 0.00006 -0.00001 0.00005 1.90800 A14 1.89615 0.00000 -0.00004 0.00005 0.00001 1.89616 A15 1.95081 0.00000 0.00000 -0.00001 -0.00001 1.95080 A16 1.87678 0.00000 0.00001 0.00000 0.00001 1.87679 A17 1.91547 -0.00001 -0.00001 -0.00004 -0.00005 1.91542 A18 1.91510 0.00000 -0.00002 0.00001 -0.00001 1.91509 A19 2.01668 0.00000 -0.00006 0.00004 -0.00002 2.01666 A20 2.17353 0.00000 0.00003 -0.00003 0.00000 2.17353 A21 2.09286 0.00000 0.00003 -0.00002 0.00002 2.09288 A22 2.12862 0.00000 0.00000 0.00002 0.00001 2.12863 A23 2.12540 0.00000 0.00003 -0.00003 0.00000 2.12540 A24 2.02916 0.00000 -0.00003 0.00001 -0.00001 2.02915 D1 0.00338 0.00000 -0.00001 -0.00003 -0.00004 0.00335 D2 3.13895 0.00000 0.00007 -0.00009 -0.00002 3.13893 D3 -3.14145 0.00000 -0.00002 -0.00002 -0.00003 -3.14148 D4 -0.00588 0.00000 0.00006 -0.00008 -0.00001 -0.00589 D5 0.07877 0.00000 0.00002 0.00014 0.00015 0.07893 D6 2.14338 0.00000 0.00000 0.00015 0.00015 2.14353 D7 -2.04584 0.00000 0.00007 0.00013 0.00019 -2.04565 D8 -3.06861 0.00000 0.00009 0.00008 0.00017 -3.06844 D9 -1.00401 0.00000 0.00008 0.00009 0.00017 -1.00384 D10 1.08996 0.00000 0.00014 0.00007 0.00021 1.09018 D11 -2.97743 -0.00001 -0.00007 -0.00023 -0.00030 -2.97773 D12 -0.93412 0.00000 -0.00005 -0.00020 -0.00025 -0.93437 D13 1.18158 0.00000 -0.00009 -0.00017 -0.00026 1.18132 D14 1.17019 0.00000 -0.00002 -0.00023 -0.00025 1.16994 D15 -3.06969 0.00000 0.00001 -0.00020 -0.00020 -3.06989 D16 -0.95398 0.00000 -0.00004 -0.00017 -0.00021 -0.95420 D17 -0.87724 0.00000 -0.00004 -0.00022 -0.00026 -0.87750 D18 1.16606 0.00000 -0.00001 -0.00020 -0.00021 1.16586 D19 -3.00142 0.00000 -0.00006 -0.00016 -0.00022 -3.00164 D20 -1.01598 0.00000 0.00001 -0.00012 -0.00011 -1.01609 D21 2.10921 0.00000 0.00004 -0.00007 -0.00002 2.10918 D22 -3.13582 0.00000 -0.00006 -0.00008 -0.00013 -3.13595 D23 -0.01063 0.00000 -0.00002 -0.00003 -0.00005 -0.01068 D24 1.08871 0.00000 -0.00006 -0.00006 -0.00012 1.08859 D25 -2.06929 0.00000 -0.00002 -0.00001 -0.00003 -2.06932 D26 0.01124 0.00001 0.00008 0.00003 0.00011 0.01136 D27 -3.13159 -0.00001 -0.00011 -0.00011 -0.00022 -3.13181 D28 3.13575 0.00001 0.00012 0.00008 0.00021 3.13596 D29 -0.00708 -0.00001 -0.00007 -0.00006 -0.00013 -0.00720 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000662 0.001800 YES RMS Displacement 0.000203 0.001200 YES Predicted change in Energy=-6.544786D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0745 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3165 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0773 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5093 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0836 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0867 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5533 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0844 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0872 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5085 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0751 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3163 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3757 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8439 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.7801 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6719 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.0293 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.298 -DE/DX = 0.0 ! ! A7 A(4,6,7) 110.2848 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.0657 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.8668 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.8757 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.1901 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.4565 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.3175 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.6415 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.7732 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.5314 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7482 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7269 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5472 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.534 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9122 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.9608 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7766 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2625 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.1938 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.8486 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.9916 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -0.3368 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 4.5134 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 122.8065 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -117.2181 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -175.8184 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -57.5253 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 62.4502 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -170.5941 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -53.5212 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 67.6996 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 67.047 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -175.8801 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -54.6593 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -50.2624 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 66.8105 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -171.9687 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -58.2113 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 120.8486 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -179.669 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -0.6091 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 62.3786 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -118.5615 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.6441 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.4268 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.6655 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.4054 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.965566 -0.294636 -0.294485 2 1 0 2.415309 -1.254752 -0.126547 3 1 0 1.035691 -0.290691 -0.832811 4 6 0 2.520791 0.817747 0.138458 5 1 0 3.454106 0.774325 0.674668 6 6 0 1.954533 2.202687 -0.059492 7 1 0 0.984911 2.146951 -0.540098 8 1 0 1.819340 2.672940 0.910822 9 6 0 2.896364 3.096357 -0.912099 10 1 0 2.537233 4.119281 -0.890112 11 1 0 3.885918 3.086942 -0.461946 12 6 0 2.981846 2.616753 -2.339735 13 1 0 3.324426 1.606019 -2.469557 14 6 0 2.653783 3.338700 -3.390370 15 1 0 2.302493 4.350305 -3.298358 16 1 0 2.723608 2.949030 -4.388188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073450 0.000000 3 H 1.074466 1.825258 0.000000 4 C 1.316476 2.092033 2.092253 0.000000 5 H 2.073086 2.416236 3.042283 1.077257 0.000000 6 C 2.508379 3.488652 2.767531 1.509269 2.197255 7 H 2.642604 3.713306 2.455679 2.141530 3.075172 8 H 3.206346 4.105858 3.526680 2.128455 2.516539 9 C 3.570247 4.447544 3.865292 2.537082 2.867183 10 H 4.490461 5.429376 4.658945 3.458085 3.804987 11 H 3.892411 4.596247 4.435058 2.715382 2.612767 12 C 3.700279 4.495299 3.809406 3.096843 3.564295 13 H 3.192167 3.807912 3.393340 2.840588 3.254947 14 C 4.822788 5.639966 4.725655 4.338839 4.872482 15 H 5.541863 6.441256 5.405789 4.933389 5.467978 16 H 5.277727 5.994031 5.097603 5.007396 5.558370 6 7 8 9 10 6 C 0.000000 7 H 1.083630 0.000000 8 H 1.086704 1.754453 0.000000 9 C 1.553264 2.166427 2.159237 0.000000 10 H 2.168594 2.534225 2.418809 1.084358 0.000000 11 H 2.161972 3.050497 2.515280 1.087172 1.751571 12 C 2.535021 2.728949 3.452637 1.508467 2.134638 13 H 2.835671 3.080381 3.851047 2.197730 3.070962 14 C 3.588067 3.511332 4.431680 2.501880 2.621866 15 H 3.901742 3.768128 4.556774 2.760308 2.430663 16 H 4.459384 4.298162 5.382697 3.483496 3.693340 11 12 13 14 15 11 H 0.000000 12 C 2.136472 0.000000 13 H 2.557128 1.075080 0.000000 14 C 3.187037 1.316308 2.073607 0.000000 15 H 3.485477 2.094202 3.043413 1.074809 0.000000 16 H 4.096993 2.091232 2.417810 1.073480 1.824456 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.276112 -0.969644 -0.132880 2 1 0 -3.007801 -1.485928 0.459046 3 1 0 -2.043783 -1.402183 -1.088606 4 6 0 -1.697072 0.135510 0.287190 5 1 0 -1.955560 0.539553 1.251771 6 6 0 -0.659622 0.916339 -0.482156 7 1 0 -0.515343 0.482700 -1.464702 8 1 0 -1.010014 1.936276 -0.615866 9 6 0 0.702829 0.958101 0.262567 10 1 0 1.362667 1.659603 -0.235770 11 1 0 0.535999 1.325860 1.271955 12 6 0 1.352592 -0.402157 0.317153 13 1 0 0.772875 -1.174247 0.790020 14 6 0 2.537934 -0.683465 -0.181342 15 1 0 3.142882 0.061395 -0.665528 16 1 0 2.954783 -1.671128 -0.125507 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0082127 1.9299985 1.6594805 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09975 -1.04993 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76629 -0.74785 -0.65285 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54804 -0.52246 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33291 0.35807 0.36382 0.37591 Alpha virt. eigenvalues -- 0.38115 0.38940 0.43551 0.50525 0.52539 Alpha virt. eigenvalues -- 0.59831 0.60600 0.86676 0.87430 0.94277 Alpha virt. eigenvalues -- 0.95010 0.96970 1.01303 1.02699 1.04079 Alpha virt. eigenvalues -- 1.08676 1.10365 1.11573 1.11996 1.14073 Alpha virt. eigenvalues -- 1.17225 1.19478 1.29576 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38375 1.40006 1.40321 1.43619 Alpha virt. eigenvalues -- 1.44693 1.53743 1.59657 1.63877 1.66025 Alpha virt. eigenvalues -- 1.73925 1.77061 2.01322 2.08155 2.33002 Alpha virt. eigenvalues -- 2.48420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195656 0.395994 0.399408 0.541975 -0.041058 -0.078897 2 H 0.395994 0.466343 -0.021369 -0.051578 -0.002096 0.002579 3 H 0.399408 -0.021369 0.464955 -0.054379 0.002299 -0.001786 4 C 0.541975 -0.051578 -0.054379 5.288874 0.397756 0.270167 5 H -0.041058 -0.002096 0.002299 0.397756 0.460403 -0.040628 6 C -0.078897 0.002579 -0.001786 0.270167 -0.040628 5.455938 7 H 0.001850 0.000054 0.002247 -0.048848 0.002208 0.388729 8 H 0.001059 -0.000063 0.000055 -0.048694 -0.000654 0.386848 9 C 0.000615 -0.000071 0.000001 -0.091471 0.000037 0.248860 10 H -0.000048 0.000001 0.000000 0.003525 -0.000037 -0.037513 11 H 0.000180 0.000000 0.000006 -0.001455 0.001979 -0.048715 12 C 0.000110 0.000002 0.000066 -0.000163 0.000154 -0.090461 13 H 0.001673 0.000035 0.000050 0.004259 0.000078 -0.001727 14 C 0.000054 0.000000 0.000004 0.000198 0.000000 0.000539 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000012 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.001850 0.001059 0.000615 -0.000048 0.000180 0.000110 2 H 0.000054 -0.000063 -0.000071 0.000001 0.000000 0.000002 3 H 0.002247 0.000055 0.000001 0.000000 0.000006 0.000066 4 C -0.048848 -0.048694 -0.091471 0.003525 -0.001455 -0.000163 5 H 0.002208 -0.000654 0.000037 -0.000037 0.001979 0.000154 6 C 0.388729 0.386848 0.248860 -0.037513 -0.048715 -0.090461 7 H 0.489409 -0.021920 -0.041339 -0.000744 0.003157 -0.000314 8 H -0.021920 0.503830 -0.044839 -0.002193 -0.000457 0.004085 9 C -0.041339 -0.044839 5.462596 0.393964 0.383743 0.265664 10 H -0.000744 -0.002193 0.393964 0.491670 -0.023286 -0.050600 11 H 0.003157 -0.000457 0.383743 -0.023286 0.514258 -0.048368 12 C -0.000314 0.004085 0.265664 -0.050600 -0.048368 5.290691 13 H 0.000339 0.000020 -0.039529 0.002172 -0.000048 0.394987 14 C 0.000863 -0.000026 -0.080355 0.001973 0.000664 0.544564 15 H 0.000046 -0.000001 -0.001840 0.002396 0.000083 -0.054819 16 H -0.000011 0.000001 0.002671 0.000058 -0.000066 -0.051774 13 14 15 16 1 C 0.001673 0.000054 0.000000 0.000000 2 H 0.000035 0.000000 0.000000 0.000000 3 H 0.000050 0.000004 0.000000 0.000000 4 C 0.004259 0.000198 -0.000001 0.000001 5 H 0.000078 0.000000 0.000000 0.000000 6 C -0.001727 0.000539 0.000012 -0.000070 7 H 0.000339 0.000863 0.000046 -0.000011 8 H 0.000020 -0.000026 -0.000001 0.000001 9 C -0.039529 -0.080355 -0.001840 0.002671 10 H 0.002172 0.001973 0.002396 0.000058 11 H -0.000048 0.000664 0.000083 -0.000066 12 C 0.394987 0.544564 -0.054819 -0.051774 13 H 0.441881 -0.038971 0.002189 -0.001941 14 C -0.038971 5.195736 0.399796 0.396779 15 H 0.002189 0.399796 0.472544 -0.021971 16 H -0.001941 0.396779 -0.021971 0.467841 Mulliken charges: 1 1 C -0.418571 2 H 0.210168 3 H 0.208443 4 C -0.210166 5 H 0.219558 6 C -0.453876 7 H 0.224274 8 H 0.222949 9 C -0.458707 10 H 0.218664 11 H 0.218323 12 C -0.203823 13 H 0.234533 14 C -0.421818 15 H 0.201566 16 H 0.208482 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000041 4 C 0.009393 6 C -0.006654 9 C -0.021719 12 C 0.030710 14 C -0.011770 Electronic spatial extent (au): = 772.0747 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1588 Y= 0.2968 Z= 0.0514 Tot= 0.3405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0500 YY= -37.4378 ZZ= -39.2187 XY= 0.8902 XZ= -2.1015 YZ= 0.1636 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1478 YY= 1.4644 ZZ= -0.3165 XY= 0.8902 XZ= -2.1015 YZ= 0.1636 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7480 YYY= -0.4729 ZZZ= 0.0850 XYY= 0.1320 XXY= -4.9273 XXZ= -1.0546 XZZ= -4.0070 YZZ= 0.8153 YYZ= -0.1334 XYZ= -1.8091 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.9152 YYYY= -212.8758 ZZZZ= -90.0061 XXXY= 11.2276 XXXZ= -30.2933 YYYX= -2.8076 YYYZ= -1.4223 ZZZX= -2.5799 ZZZY= 2.9711 XXYY= -148.5389 XXZZ= -145.8855 YYZZ= -50.9570 XXYZ= -1.2972 YYXZ= 0.0206 ZZXY= 3.3541 N-N= 2.176613116610D+02 E-N=-9.735392757166D+02 KE= 2.312809097064D+02 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RHF|3-21G|C6H10|MKN112|13-Oct-2015 |0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,1.965 5656875,-0.2946359178,-0.2944849189|H,2.4153087502,-1.2547515616,-0.12 6546862|H,1.03569103,-0.2906913649,-0.8328113446|C,2.5207914805,0.8177 46768,0.1384575361|H,3.4541060392,0.7743246178,0.6746683571|C,1.954532 916,2.2026869159,-0.0594922065|H,0.9849109818,2.1469512235,-0.54009779 71|H,1.8193403622,2.6729396192,0.910822173|C,2.8963638792,3.0963568272 ,-0.9120989367|H,2.5372325521,4.1192810817,-0.8901119434|H,3.885917641 6,3.0869419591,-0.4619463386|C,2.9818464858,2.6167530249,-2.3397352312 |H,3.3244260505,1.6060189009,-2.4695566567|C,2.6537832742,3.3387003616 ,-3.3903702956|H,2.3024930918,4.3503051692,-3.2983579355|H,2.723608317 4,2.9490297553,-4.3881877195||Version=EM64W-G09RevD.01|State=1-A|HF=-2 31.6926612|RMSD=2.335e-009|RMSF=5.669e-006|Dipole=0.0162571,0.0328596, 0.1288631|Quadrupole=-0.6878118,1.0166319,-0.32882,-0.9151498,1.289067 4,0.7562315|PG=C01 [X(C6H10)]||@ THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 16:05:59 2015.