Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3000. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 26-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\yq711\Desktop\phy com\react gauche.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 -1.84121 0.31215 0.01725 H -1.76836 -0.69217 -0.34547 H -2.77064 0.83825 -0.04787 C -0.75639 0.91716 0.55883 H -0.82827 1.92206 0.91802 C 0.57946 0.15736 0.65734 H 1.12848 0.50979 1.50541 H 1.15118 0.3233 -0.23181 C 0.30116 -1.34898 0.8156 H 0.85927 -1.94062 1.50971 H 1.16413 -1.53338 0.20977 C -0.60281 -2.0466 -0.21743 H -1.0147 -3.01068 -0.0036 C -0.87634 -1.43882 -1.3974 H -0.46504 -0.47411 -1.61106 H -1.50346 -1.92341 -2.11621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0703 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3551 estimate D2E/DX2 ! ! R4 R(4,5) 1.0696 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) 1.0693 estimate D2E/DX2 ! ! R10 R(9,11) 1.0704 estimate D2E/DX2 ! ! R11 R(9,12) 1.5398 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) 1.0703 estimate D2E/DX2 ! ! R15 R(14,16) 1.0699 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.9918 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.9946 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0136 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.9932 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.9828 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.024 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.469 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.5003 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4157 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4732 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4789 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4903 estimate D2E/DX2 ! ! A13 A(6,9,10) 120.9048 estimate D2E/DX2 ! ! A14 A(6,9,11) 87.9739 estimate D2E/DX2 ! ! A15 A(6,9,12) 118.7053 estimate D2E/DX2 ! ! A16 A(10,9,11) 81.4468 estimate D2E/DX2 ! ! A17 A(10,9,12) 119.4227 estimate D2E/DX2 ! ! A18 A(11,9,12) 90.8905 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0091 estimate D2E/DX2 ! ! A20 A(9,12,14) 119.9634 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0275 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0334 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0091 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.9575 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.7758 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.2449 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.224 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.7553 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -150.1169 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 89.8642 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -30.1429 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 29.8624 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -90.1565 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 149.8364 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -137.4944 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 143.7284 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 53.8225 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -17.5264 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -96.3036 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 173.7904 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 102.4924 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 23.7152 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -66.1908 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -164.3147 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 15.684 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 26.8311 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -153.1702 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 107.5077 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -72.4936 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -0.0491 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.9285 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9496 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.0727 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 -1.841209 0.312152 0.017248 2 1 0 -1.768363 -0.692172 -0.345466 3 1 0 -2.770636 0.838246 -0.047873 4 6 0 -0.756392 0.917157 0.558826 5 1 0 -0.828274 1.922055 0.918018 6 6 0 0.579456 0.157359 0.657340 7 1 0 1.128483 0.509793 1.505409 8 1 0 1.151183 0.323304 -0.231805 9 6 0 0.301157 -1.348981 0.815605 10 1 0 0.859273 -1.940619 1.509714 11 1 0 1.164133 -1.533380 0.209774 12 6 0 -0.602812 -2.046604 -0.217434 13 1 0 -1.014698 -3.010679 -0.003598 14 6 0 -0.876345 -1.438822 -1.397396 15 1 0 -0.465040 -0.474107 -1.611059 16 1 0 -1.503457 -1.923407 -2.116212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070296 0.000000 3 H 1.069976 1.853454 0.000000 4 C 1.355052 2.105177 2.105110 0.000000 5 H 2.104570 3.051941 2.424945 1.069582 0.000000 6 C 2.508645 2.690646 3.490565 1.539964 2.272401 7 H 3.327575 3.641727 4.209951 2.148190 2.483628 8 H 3.002759 3.093195 3.959755 2.148628 2.792194 9 C 2.826034 2.462193 3.868522 2.513907 3.462048 10 H 3.820345 3.450330 4.829534 3.417813 4.256545 11 H 3.532015 3.100879 4.601456 3.132952 4.051089 12 C 2.674403 1.791476 3.612557 3.067580 4.134046 13 H 3.424144 2.461780 4.230781 3.976298 5.021553 14 C 2.449100 1.568356 3.254933 3.064609 4.081537 15 H 2.272318 1.829735 3.079220 2.594013 3.502822 16 H 3.108609 2.172938 3.675663 3.972750 4.944694 6 7 8 9 10 6 C 0.000000 7 H 1.069982 0.000000 8 H 1.070041 1.747343 0.000000 9 C 1.539987 2.148334 2.148522 0.000000 10 H 2.281743 2.465160 2.871140 1.069260 0.000000 11 H 1.844116 2.419607 1.908516 1.070402 1.395932 12 C 2.649612 3.535638 2.948418 1.539807 2.265383 13 H 3.607580 4.389083 3.982281 2.272401 2.635698 14 C 2.981458 4.030225 2.928234 2.508376 3.422784 15 H 2.575919 3.635897 2.269445 2.690940 3.693736 16 H 4.044837 5.095460 3.955478 3.490293 4.327832 11 12 13 14 15 11 H 0.000000 12 C 1.888914 0.000000 13 H 2.641068 1.069961 0.000000 14 C 2.599131 1.355186 2.105362 0.000000 15 H 2.663024 2.105688 3.052909 1.070280 0.000000 16 H 3.560670 2.105160 2.425734 1.069948 1.853095 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741776 -1.367369 -0.403128 2 1 0 -0.317620 -1.217288 -0.429363 3 1 0 1.155087 -2.313354 -0.684439 4 6 0 1.559319 -0.359347 -0.013665 5 1 0 2.617755 -0.510476 0.015983 6 6 0 0.964094 1.003640 0.385661 7 1 0 1.666235 1.779075 0.160807 8 1 0 0.752233 1.007400 1.434513 9 6 0 -0.336959 1.244680 -0.402198 10 1 0 -0.552431 2.202006 -0.826951 11 1 0 -0.732703 1.720834 0.470971 12 6 0 -1.442775 0.174465 -0.349114 13 1 0 -2.235490 0.187980 -1.067610 14 6 0 -1.411314 -0.784398 0.608028 15 1 0 -0.617968 -0.798484 1.326292 16 1 0 -2.179945 -1.527723 0.646292 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8965048 3.6474495 2.4695574 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 232.5676775201 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.56D-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=4724427. 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) = -231.520386319 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 1.9998 ********************************************************************** 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 -- -11.18797 -11.17544 -11.16519 -11.15951 -11.15936 Alpha occ. eigenvalues -- -11.12100 -1.12347 -1.02692 -0.99615 -0.87391 Alpha occ. eigenvalues -- -0.78283 -0.72473 -0.67873 -0.63085 -0.60191 Alpha occ. eigenvalues -- -0.58741 -0.55093 -0.53752 -0.48861 -0.48117 Alpha occ. eigenvalues -- -0.44993 -0.33816 -0.29542 Alpha virt. eigenvalues -- 0.14929 0.21366 0.26528 0.27327 0.31861 Alpha virt. eigenvalues -- 0.31917 0.33480 0.35425 0.38358 0.39463 Alpha virt. eigenvalues -- 0.40741 0.42260 0.43302 0.50336 0.54287 Alpha virt. eigenvalues -- 0.57558 0.62440 0.85189 0.91414 0.95800 Alpha virt. eigenvalues -- 0.97072 1.01325 1.03036 1.04608 1.05343 Alpha virt. eigenvalues -- 1.09589 1.10313 1.12089 1.14688 1.18635 Alpha virt. eigenvalues -- 1.26120 1.28718 1.29347 1.31197 1.33293 Alpha virt. eigenvalues -- 1.36822 1.37397 1.38659 1.43467 1.44388 Alpha virt. eigenvalues -- 1.47246 1.53135 1.62180 1.66630 1.73391 Alpha virt. eigenvalues -- 1.84143 1.98678 2.04382 2.10379 2.31435 Alpha virt. eigenvalues -- 2.72930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.466566 0.430200 0.392768 0.518638 -0.040942 -0.078991 2 H 0.430200 0.498158 -0.019305 -0.063691 0.002002 -0.002026 3 H 0.392768 -0.019305 0.477383 -0.047112 -0.002490 0.002737 4 C 0.518638 -0.063691 -0.047112 5.310076 0.404563 0.264877 5 H -0.040942 0.002002 -0.002490 0.404563 0.457439 -0.034495 6 C -0.078991 -0.002026 0.002737 0.264877 -0.034495 5.477251 7 H 0.002397 -0.000085 -0.000048 -0.035760 -0.001772 0.390214 8 H 0.000305 0.000380 -0.000067 -0.056077 0.001263 0.401806 9 C 0.001125 -0.003017 0.000029 -0.092786 0.002568 0.213870 10 H 0.000301 -0.000101 0.000001 -0.000085 0.000001 -0.018449 11 H -0.001449 0.001403 0.000001 0.009859 -0.000106 -0.087593 12 C -0.089350 -0.068722 0.001212 0.010618 -0.000135 -0.053957 13 H 0.000446 -0.000011 -0.000002 0.000045 0.000000 0.000877 14 C -0.148079 -0.082085 0.003437 0.003206 -0.000220 0.001635 15 H -0.011653 -0.016727 0.000655 -0.000867 -0.000026 -0.000682 16 H 0.002007 0.000380 -0.000074 0.000074 0.000000 -0.000048 7 8 9 10 11 12 1 C 0.002397 0.000305 0.001125 0.000301 -0.001449 -0.089350 2 H -0.000085 0.000380 -0.003017 -0.000101 0.001403 -0.068722 3 H -0.000048 -0.000067 0.000029 0.000001 0.000001 0.001212 4 C -0.035760 -0.056077 -0.092786 -0.000085 0.009859 0.010618 5 H -0.001772 0.001263 0.002568 0.000001 -0.000106 -0.000135 6 C 0.390214 0.401806 0.213870 -0.018449 -0.087593 -0.053957 7 H 0.471137 -0.025143 -0.038038 -0.002891 0.001098 0.002231 8 H -0.025143 0.518154 -0.059261 0.003422 -0.018218 0.005230 9 C -0.038038 -0.059261 5.634365 0.386824 0.351666 0.245260 10 H -0.002891 0.003422 0.386824 0.475514 -0.070305 -0.019282 11 H 0.001098 -0.018218 0.351666 -0.070305 0.642053 -0.095146 12 C 0.002231 0.005230 0.245260 -0.019282 -0.095146 5.461526 13 H -0.000013 -0.000033 -0.026191 -0.000980 0.002381 0.402483 14 C -0.000035 0.000308 -0.105918 0.002474 -0.007359 0.553885 15 H 0.000074 -0.000032 -0.000374 0.000068 -0.000423 -0.053779 16 H 0.000000 -0.000002 0.002449 -0.000033 -0.000031 -0.049839 13 14 15 16 1 C 0.000446 -0.148079 -0.011653 0.002007 2 H -0.000011 -0.082085 -0.016727 0.000380 3 H -0.000002 0.003437 0.000655 -0.000074 4 C 0.000045 0.003206 -0.000867 0.000074 5 H 0.000000 -0.000220 -0.000026 0.000000 6 C 0.000877 0.001635 -0.000682 -0.000048 7 H -0.000013 -0.000035 0.000074 0.000000 8 H -0.000033 0.000308 -0.000032 -0.000002 9 C -0.026191 -0.105918 -0.000374 0.002449 10 H -0.000980 0.002474 0.000068 -0.000033 11 H 0.002381 -0.007359 -0.000423 -0.000031 12 C 0.402483 0.553885 -0.053779 -0.049839 13 H 0.418446 -0.038144 0.001595 -0.001681 14 C -0.038144 5.540873 0.408584 0.393826 15 H 0.001595 0.408584 0.431019 -0.014645 16 H -0.001681 0.393826 -0.014645 0.434274 Mulliken charges: 1 1 C -0.444289 2 H 0.323246 3 H 0.190873 4 C -0.225576 5 H 0.212349 6 C -0.477026 7 H 0.236634 8 H 0.227964 9 C -0.512573 10 H 0.243519 11 H 0.272167 12 C -0.252235 13 H 0.240781 14 C -0.526390 15 H 0.257214 16 H 0.233341 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069830 4 C -0.013227 6 C -0.012428 9 C 0.003113 12 C -0.011454 14 C -0.035835 Electronic spatial extent (au): = 576.4328 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5984 Y= 0.8600 Z= 0.6478 Tot= 1.2318 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2178 YY= -36.6468 ZZ= -41.2792 XY= 1.3484 XZ= 2.0865 YZ= 0.1530 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4968 YY= 2.0678 ZZ= -2.5646 XY= 1.3484 XZ= 2.0865 YZ= 0.1530 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8443 YYY= 5.0349 ZZZ= 3.7444 XYY= -2.1956 XXY= -1.6486 XXZ= -3.7628 XZZ= -2.2427 YZZ= 0.4119 YYZ= -0.5139 XYZ= 2.2005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -377.4502 YYYY= -280.9134 ZZZZ= -103.6088 XXXY= 8.8270 XXXZ= 11.7111 YYYX= 0.5603 YYYZ= 0.0159 ZZZX= 5.6721 ZZZY= 0.5988 XXYY= -107.8775 XXZZ= -85.9798 YYZZ= -68.8804 XXYZ= -2.0746 YYXZ= -2.1804 ZZXY= 1.2107 N-N= 2.325676775201D+02 E-N=-1.003467813321D+03 KE= 2.315659548634D+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 0.005397364 0.053734800 0.043210912 2 1 -0.042009364 0.052635355 0.031084704 3 1 -0.003932422 0.005250266 0.000728092 4 6 -0.029182570 -0.023266305 -0.018939872 5 1 0.004319098 0.005144137 -0.000583299 6 6 -0.057288549 0.021235129 0.027892572 7 1 0.006942263 0.002969148 0.005652046 8 1 0.006279598 0.005905980 -0.006639317 9 6 0.065927891 -0.026160457 -0.073310820 10 1 -0.037523923 -0.000667376 0.050325119 11 1 0.026322687 -0.019394591 -0.024595444 12 6 0.004390938 0.003838271 -0.030910418 13 1 0.000560836 -0.001636416 0.002695910 14 6 0.051720693 -0.074650445 0.006654528 15 1 -0.002426448 -0.005988009 -0.009297524 16 1 0.000501908 0.001050511 -0.003967189 ------------------------------------------------------------------- Cartesian Forces: Max 0.074650445 RMS 0.029686425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.323455125 RMS 0.078003705 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 0.00239 0.01215 0.01216 Eigenvalues --- 0.01761 0.02682 0.02682 0.02683 0.02683 Eigenvalues --- 0.04362 0.05411 0.06137 0.08661 0.10389 Eigenvalues --- 0.12370 0.15755 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21981 0.22000 Eigenvalues --- 0.22000 0.22024 0.28520 0.28522 0.28536 Eigenvalues --- 0.37179 0.37193 0.37195 0.37225 0.37232 Eigenvalues --- 0.37233 0.37235 0.37237 0.37283 0.37324 Eigenvalues --- 0.53933 0.53960 RFO step: Lambda=-5.55776197D-01 EMin= 2.36998435D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.389 Iteration 1 RMS(Cart)= 0.29081283 RMS(Int)= 0.01446062 Iteration 2 RMS(Cart)= 0.03794928 RMS(Int)= 0.00084599 Iteration 3 RMS(Cart)= 0.00068847 RMS(Int)= 0.00081495 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00081495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02257 -0.06278 0.00000 -0.02634 -0.02634 1.99623 R2 2.02196 0.00595 0.00000 0.00250 0.00250 2.02446 R3 2.56068 -0.04736 0.00000 -0.01683 -0.01683 2.54385 R4 2.02122 0.00435 0.00000 0.00182 0.00182 2.02304 R5 2.91011 0.09932 0.00000 0.04596 0.04596 2.95607 R6 2.02197 0.00902 0.00000 0.00378 0.00378 2.02575 R7 2.02209 0.00979 0.00000 0.00410 0.00410 2.02619 R8 2.91015 0.09266 0.00000 0.04287 0.04287 2.95303 R9 2.02061 0.01345 0.00000 0.00563 0.00563 2.02624 R10 2.02277 0.03848 0.00000 0.01615 0.01615 2.03891 R11 2.90981 0.02628 0.00000 0.01216 0.01216 2.92197 R12 2.02193 0.00180 0.00000 0.00075 0.00075 2.02269 R13 2.56093 -0.03999 0.00000 -0.01421 -0.01421 2.54672 R14 2.02254 -0.00447 0.00000 -0.00188 -0.00188 2.02066 R15 2.02191 0.00190 0.00000 0.00079 0.00079 2.02270 A1 2.09425 -0.02073 0.00000 -0.01127 -0.01129 2.08296 A2 2.09430 0.04721 0.00000 0.02567 0.02565 2.11995 A3 2.09463 -0.02649 0.00000 -0.01440 -0.01442 2.08021 A4 2.09428 -0.12946 0.00000 -0.06478 -0.06480 2.02948 A5 2.09409 0.26672 0.00000 0.13379 0.13378 2.22787 A6 2.09481 -0.13726 0.00000 -0.06902 -0.06903 2.02578 A7 1.91059 -0.15918 0.00000 -0.08566 -0.08475 1.82584 A8 1.91114 -0.03424 0.00000 -0.00984 -0.01074 1.90040 A9 1.90966 0.32346 0.00000 0.16387 0.16437 2.07403 A10 1.91067 0.04093 0.00000 0.01532 0.01293 1.92360 A11 1.91077 -0.06907 0.00000 -0.03429 -0.03188 1.87889 A12 1.91097 -0.10184 0.00000 -0.04938 -0.05178 1.85919 A13 2.11019 -0.08190 0.00000 -0.04079 -0.04086 2.06933 A14 1.53543 0.03877 0.00000 0.02254 0.02395 1.55939 A15 2.07180 0.19614 0.00000 0.09849 0.09851 2.17031 A16 1.42151 0.00517 0.00000 0.00476 0.00484 1.42635 A17 2.08432 -0.11257 0.00000 -0.05695 -0.05683 2.02749 A18 1.58634 -0.05191 0.00000 -0.03189 -0.03252 1.55382 A19 2.09455 -0.03844 0.00000 -0.01940 -0.01948 2.07508 A20 2.09376 0.07153 0.00000 0.03588 0.03580 2.12956 A21 2.09488 -0.03308 0.00000 -0.01648 -0.01656 2.07831 A22 2.09498 0.01044 0.00000 0.00567 0.00567 2.10065 A23 2.09455 -0.00186 0.00000 -0.00101 -0.00101 2.09354 A24 2.09365 -0.00858 0.00000 -0.00466 -0.00466 2.08899 D1 3.13768 0.02651 0.00000 0.01785 0.01786 -3.12765 D2 -0.00427 0.00986 0.00000 0.00644 0.00643 0.00216 D3 -0.00391 0.00845 0.00000 0.00578 0.00579 0.00188 D4 3.13732 -0.00821 0.00000 -0.00563 -0.00563 3.13169 D5 -2.62003 0.00216 0.00000 0.00580 0.00755 -2.61248 D6 1.56843 0.07062 0.00000 0.04559 0.04606 1.61448 D7 -0.52609 0.01814 0.00000 0.01170 0.00946 -0.51663 D8 0.52120 -0.01450 0.00000 -0.00562 -0.00385 0.51735 D9 -1.57353 0.05396 0.00000 0.03418 0.03465 -1.53887 D10 2.61514 0.00149 0.00000 0.00029 -0.00194 2.61320 D11 -2.39973 0.10679 0.00000 0.07007 0.06932 -2.33041 D12 2.50853 0.06410 0.00000 0.04425 0.04439 2.55292 D13 0.93938 0.10920 0.00000 0.07185 0.07111 1.01049 D14 -0.30589 0.06757 0.00000 0.04449 0.04399 -0.26191 D15 -1.68082 0.02488 0.00000 0.01867 0.01905 -1.66176 D16 3.03322 0.06997 0.00000 0.04627 0.04577 3.07899 D17 1.78883 0.01293 0.00000 0.01197 0.01233 1.80116 D18 0.41391 -0.02976 0.00000 -0.01385 -0.01260 0.40131 D19 -1.15525 0.01534 0.00000 0.01375 0.01412 -1.14113 D20 -2.86783 0.01772 0.00000 0.01147 0.01085 -2.85698 D21 0.27374 0.05254 0.00000 0.03533 0.03470 0.30843 D22 0.46829 0.01724 0.00000 0.01171 0.01130 0.47959 D23 -2.67332 0.05206 0.00000 0.03557 0.03514 -2.63818 D24 1.87636 0.00230 0.00000 0.00342 0.00447 1.88083 D25 -1.26525 0.03712 0.00000 0.02727 0.02831 -1.23694 D26 -0.00086 -0.01352 0.00000 -0.00933 -0.00934 -0.01020 D27 3.14035 -0.01879 0.00000 -0.01285 -0.01286 3.12748 D28 3.14071 0.02131 0.00000 0.01453 0.01454 -3.12793 D29 -0.00127 0.01604 0.00000 0.01101 0.01102 0.00976 Item Value Threshold Converged? Maximum Force 0.323455 0.000450 NO RMS Force 0.078004 0.000300 NO Maximum Displacement 1.107880 0.001800 NO RMS Displacement 0.319156 0.001200 NO Predicted change in Energy=-2.059048D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.019553 0.712046 0.131958 2 1 0 -2.196666 -0.228880 -0.314343 3 1 0 -2.817547 1.424511 0.189212 4 6 0 -0.816114 1.031742 0.643468 5 1 0 -0.732508 2.002183 1.087679 6 6 0 0.472930 0.146244 0.678669 7 1 0 0.991828 0.459009 1.563017 8 1 0 1.062947 0.357493 -0.191328 9 6 0 0.318420 -1.407384 0.744385 10 1 0 0.914182 -1.952459 1.449837 11 1 0 1.211538 -1.509068 0.147624 12 6 0 -0.444731 -2.253240 -0.301077 13 1 0 -0.725895 -3.255073 -0.050182 14 6 0 -0.742102 -1.776808 -1.526144 15 1 0 -0.459767 -0.783266 -1.802794 16 1 0 -1.260503 -2.395755 -2.228891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.056360 0.000000 3 H 1.071297 1.836508 0.000000 4 C 1.346148 2.100594 2.089581 0.000000 5 H 2.057752 3.014476 2.342720 1.070546 0.000000 6 C 2.613714 2.872896 3.563814 1.564283 2.250529 7 H 3.343707 3.763531 4.163036 2.107664 2.362343 8 H 3.119620 3.314218 4.042471 2.163878 2.750368 9 C 3.214525 2.972445 4.261706 2.691968 3.584334 10 H 4.176505 3.969940 5.188343 3.542544 4.299063 11 H 3.920911 3.669897 4.984089 3.288305 4.122123 12 C 3.385337 2.677216 4.404145 3.438198 4.485542 13 H 4.176692 3.375024 5.131357 4.343510 5.378988 14 C 3.252011 2.445465 4.183104 3.549739 4.594881 15 H 2.900371 2.353645 3.794929 3.066828 4.023425 16 H 3.975952 3.039283 4.781845 4.493959 5.533559 6 7 8 9 10 6 C 0.000000 7 H 1.071983 0.000000 8 H 1.072213 1.758719 0.000000 9 C 1.562675 2.146406 2.131824 0.000000 10 H 2.279026 2.415371 2.837505 1.072242 0.000000 11 H 1.888811 2.434119 1.902897 1.078946 1.407401 12 C 2.749460 3.590939 3.016798 1.546242 2.236697 13 H 3.679316 4.398566 4.033672 2.266249 2.576181 14 C 3.167907 4.189070 3.097608 2.533077 3.410365 15 H 2.809194 3.870279 2.493354 2.735547 3.719457 16 H 4.233256 5.253688 4.138896 3.508596 4.296371 11 12 13 14 15 11 H 0.000000 12 C 1.870389 0.000000 13 H 2.615589 1.070360 0.000000 14 C 2.586482 1.347667 2.089017 0.000000 15 H 2.669116 2.101477 3.041760 1.069287 0.000000 16 H 3.541896 2.098156 2.402292 1.070369 1.850097 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.527075 -1.237849 -0.350460 2 1 0 0.546496 -1.597501 -0.508606 3 1 0 2.360004 -1.886145 -0.533815 4 6 0 1.754932 0.022592 0.063648 5 1 0 2.780827 0.303663 0.184507 6 6 0 0.696937 1.131706 0.375887 7 1 0 1.193300 2.052547 0.141743 8 1 0 0.454847 1.096351 1.419814 9 6 0 -0.661599 1.116038 -0.396180 10 1 0 -1.026121 2.035102 -0.811086 11 1 0 -1.152397 1.500167 0.484551 12 6 0 -1.650936 -0.072269 -0.397072 13 1 0 -2.414624 -0.108844 -1.146147 14 6 0 -1.597208 -1.047345 0.531661 15 1 0 -0.850577 -1.024390 1.296768 16 1 0 -2.306959 -1.848190 0.507361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9656114 2.7136210 1.9923351 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 220.8670311463 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= 7.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\react gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992686 0.000977 0.035472 -0.115395 Ang= 13.87 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=4723640. 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) = -231.599047256 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0022 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 0.038622175 0.013833952 0.020310861 2 1 -0.005640779 -0.006246204 -0.002761765 3 1 -0.002784843 -0.000431235 -0.001478522 4 6 -0.023527219 -0.022248008 -0.013632968 5 1 0.006864953 0.003829861 0.001498572 6 6 -0.057429415 0.015111030 0.016891347 7 1 0.010806862 0.000002279 0.003031390 8 1 0.003254299 0.010801903 -0.003002049 9 6 0.066553264 -0.015991820 -0.069073832 10 1 -0.038015137 -0.003336112 0.047730711 11 1 0.023786449 -0.006454832 -0.017651633 12 6 -0.032088532 0.031516110 -0.014564721 13 1 0.001018208 -0.001871542 0.004506033 14 6 0.010935187 -0.021536592 0.036968969 15 1 -0.003711448 0.001706191 -0.004544787 16 1 0.001355977 0.001315020 -0.004227606 ------------------------------------------------------------------- Cartesian Forces: Max 0.069073832 RMS 0.023244734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034801441 RMS 0.011091374 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= -7.87D-02 DEPred=-2.06D-01 R= 3.82D-01 Trust test= 3.82D-01 RLast= 3.39D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00239 0.00268 0.01218 0.01238 Eigenvalues --- 0.01655 0.02681 0.02682 0.02684 0.02690 Eigenvalues --- 0.03614 0.05329 0.05821 0.10068 0.11277 Eigenvalues --- 0.13456 0.15813 0.15991 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16058 0.21984 0.22022 Eigenvalues --- 0.22119 0.28084 0.28487 0.28535 0.36909 Eigenvalues --- 0.37067 0.37195 0.37223 0.37230 0.37233 Eigenvalues --- 0.37235 0.37237 0.37282 0.37315 0.53381 Eigenvalues --- 0.53944 1.88545 RFO step: Lambda=-1.16399027D-01 EMin= 2.37265773D-03 Quartic linear search produced a step of 0.67527. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.860 Iteration 1 RMS(Cart)= 0.20334102 RMS(Int)= 0.02808205 Iteration 2 RMS(Cart)= 0.04453576 RMS(Int)= 0.00411521 Iteration 3 RMS(Cart)= 0.00134357 RMS(Int)= 0.00398049 Iteration 4 RMS(Cart)= 0.00000256 RMS(Int)= 0.00398049 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00398049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99623 0.00768 -0.01778 0.04372 0.02593 2.02216 R2 2.02446 0.00171 0.00169 0.00293 0.00461 2.02907 R3 2.54385 -0.03480 -0.01136 -0.05816 -0.06952 2.47433 R4 2.02304 0.00463 0.00123 0.01194 0.01317 2.03621 R5 2.95607 -0.01762 0.03103 -0.09168 -0.06065 2.89542 R6 2.02575 0.00773 0.00255 0.01937 0.02193 2.04768 R7 2.02619 0.00635 0.00277 0.01511 0.01788 2.04407 R8 2.95303 0.01074 0.02895 0.01048 0.03943 2.99246 R9 2.02624 0.01198 0.00380 0.03011 0.03392 2.06016 R10 2.03891 0.03006 0.01090 0.07425 0.08515 2.12406 R11 2.92197 -0.00725 0.00821 -0.03340 -0.02519 2.89678 R12 2.02269 0.00254 0.00051 0.00676 0.00727 2.02996 R13 2.54672 -0.03407 -0.00960 -0.05927 -0.06887 2.47785 R14 2.02066 0.00178 -0.00127 0.00670 0.00543 2.02609 R15 2.02270 0.00136 0.00054 0.00330 0.00383 2.02654 A1 2.08296 -0.00458 -0.00762 -0.02131 -0.02907 2.05389 A2 2.11995 0.00377 0.01732 0.01414 0.03133 2.15128 A3 2.08021 0.00080 -0.00974 0.00694 -0.00293 2.07729 A4 2.02948 0.00310 -0.04375 0.04856 0.00468 2.03416 A5 2.22787 0.00629 0.09033 -0.03406 0.05616 2.28403 A6 2.02578 -0.00939 -0.04662 -0.01470 -0.06142 1.96436 A7 1.82584 -0.00018 -0.05723 0.00601 -0.04953 1.77631 A8 1.90040 -0.00320 -0.00725 0.02823 0.01615 1.91655 A9 2.07403 0.00278 0.11099 -0.05163 0.05742 2.13145 A10 1.92360 -0.00322 0.00873 -0.06011 -0.05254 1.87106 A11 1.87889 -0.00277 -0.02153 -0.00750 -0.02592 1.85297 A12 1.85919 0.00590 -0.03496 0.07646 0.03676 1.89595 A13 2.06933 -0.00173 -0.02759 0.02364 -0.02055 2.04878 A14 1.55939 0.01395 0.01618 0.12832 0.14207 1.70146 A15 2.17031 0.00963 0.06652 0.00545 0.05390 2.22421 A16 1.42635 0.01154 0.00327 0.12823 0.13464 1.56099 A17 2.02749 -0.00232 -0.03838 0.02863 -0.02687 2.00062 A18 1.55382 0.00295 -0.02196 0.04528 0.01651 1.57033 A19 2.07508 -0.01175 -0.01315 -0.04547 -0.05940 2.01567 A20 2.12956 0.01474 0.02417 0.04569 0.06903 2.19859 A21 2.07831 -0.00304 -0.01118 -0.00145 -0.01353 2.06478 A22 2.10065 0.00467 0.00383 0.02284 0.02667 2.12732 A23 2.09354 0.00155 -0.00068 0.00816 0.00747 2.10101 A24 2.08899 -0.00622 -0.00315 -0.03102 -0.03417 2.05482 D1 -3.12765 0.00144 0.01206 0.03604 0.04835 -3.07930 D2 0.00216 0.00094 0.00435 0.01450 0.01859 0.02075 D3 0.00188 0.00061 0.00391 0.01440 0.01856 0.02045 D4 3.13169 0.00010 -0.00380 -0.00714 -0.01120 3.12049 D5 -2.61248 0.00126 0.00510 0.05653 0.06306 -2.54942 D6 1.61448 0.00661 0.03110 0.10963 0.14108 1.75557 D7 -0.51663 -0.00076 0.00639 0.01950 0.02358 -0.49305 D8 0.51735 0.00083 -0.00260 0.03540 0.03458 0.55193 D9 -1.53887 0.00618 0.02340 0.08850 0.11261 -1.42627 D10 2.61320 -0.00120 -0.00131 -0.00163 -0.00489 2.60831 D11 -2.33041 0.02366 0.04681 0.33108 0.37704 -1.95337 D12 2.55292 0.00254 0.02997 0.11581 0.14913 2.70205 D13 1.01049 -0.01027 0.04802 -0.02666 0.02058 1.03107 D14 -0.26191 0.02304 0.02970 0.29887 0.32704 0.06514 D15 -1.66176 0.00192 0.01287 0.08360 0.09914 -1.56263 D16 3.07899 -0.01089 0.03091 -0.05887 -0.02941 3.04957 D17 1.80116 0.02094 0.00833 0.26477 0.27120 2.07237 D18 0.40131 -0.00017 -0.00851 0.04950 0.04329 0.44460 D19 -1.14113 -0.01298 0.00953 -0.09297 -0.08526 -1.22638 D20 -2.85698 0.01690 0.00733 0.19300 0.20022 -2.65676 D21 0.30843 0.01931 0.02343 0.25373 0.27630 0.58474 D22 0.47959 -0.01631 0.00763 -0.15653 -0.14824 0.33135 D23 -2.63818 -0.01390 0.02373 -0.09580 -0.07215 -2.71033 D24 1.88083 -0.00168 0.00302 0.00673 0.01031 1.89115 D25 -1.23694 0.00072 0.01912 0.06746 0.08640 -1.15054 D26 -0.01020 -0.00324 -0.00631 -0.04741 -0.05423 -0.06442 D27 3.12748 -0.00317 -0.00868 -0.05069 -0.05988 3.06760 D28 -3.12793 -0.00072 0.00982 0.01401 0.02435 -3.10358 D29 0.00976 -0.00065 0.00744 0.01073 0.01869 0.02844 Item Value Threshold Converged? Maximum Force 0.034801 0.000450 NO RMS Force 0.011091 0.000300 NO Maximum Displacement 0.632280 0.001800 NO RMS Displacement 0.227213 0.001200 NO Predicted change in Energy=-1.983981D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.077883 0.874641 0.313205 2 1 0 -2.396617 -0.036865 -0.147927 3 1 0 -2.819405 1.631474 0.487178 4 6 0 -0.848429 1.086728 0.710552 5 1 0 -0.659521 2.019974 1.214941 6 6 0 0.399076 0.201117 0.626726 7 1 0 0.921552 0.468301 1.537654 8 1 0 1.018284 0.517557 -0.201811 9 6 0 0.310230 -1.379901 0.616920 10 1 0 0.696356 -1.909277 1.488231 11 1 0 1.278503 -1.577673 0.081459 12 6 0 -0.428355 -2.265472 -0.393064 13 1 0 -0.767607 -3.212488 -0.016247 14 6 0 -0.580677 -2.014166 -1.670934 15 1 0 -0.232128 -1.102312 -2.114293 16 1 0 -1.056916 -2.730343 -2.311498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070083 0.000000 3 H 1.073739 1.834519 0.000000 4 C 1.309360 2.096744 2.057034 0.000000 5 H 2.033880 3.017532 2.312071 1.077517 0.000000 6 C 2.585973 2.910777 3.524771 1.532189 2.185146 7 H 3.265119 3.755878 4.056011 2.049240 2.238666 8 H 3.158955 3.460034 4.055042 2.154293 2.660727 9 C 3.298225 3.117011 4.345092 2.726815 3.585694 10 H 4.102108 3.968554 5.089165 3.459364 4.165586 11 H 4.163278 3.991644 5.220736 3.466791 4.240730 12 C 3.616638 2.983427 4.655978 3.554107 4.583031 13 H 4.304647 3.571497 5.284626 4.360966 5.376445 14 C 3.810989 3.086569 4.791663 3.919019 4.960723 15 H 3.634267 3.112360 4.575504 3.626496 4.584226 16 H 4.574642 3.705491 5.473975 4.873016 5.929520 6 7 8 9 10 6 C 0.000000 7 H 1.083586 0.000000 8 H 1.081678 1.742849 0.000000 9 C 1.583543 2.153443 2.184492 0.000000 10 H 2.298767 2.388731 2.974794 1.090190 0.000000 11 H 2.057864 2.536519 2.130246 1.124004 1.558160 12 C 2.794401 3.608800 3.142386 1.532910 2.220613 13 H 3.664323 4.337750 4.139695 2.218334 2.470830 14 C 3.338658 4.326011 3.335359 2.535800 3.409125 15 H 3.100086 4.139386 2.800909 2.798344 3.806764 16 H 4.398469 5.381601 4.393869 3.502629 4.264510 11 12 13 14 15 11 H 0.000000 12 C 1.900422 0.000000 13 H 2.620827 1.074207 0.000000 14 C 2.591902 1.311223 2.051562 0.000000 15 H 2.707269 2.086642 3.023471 1.072162 0.000000 16 H 3.536817 2.071613 2.363121 1.072397 1.835661 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.754821 -1.226209 -0.306471 2 1 0 0.830172 -1.701346 -0.560141 3 1 0 2.659215 -1.787493 -0.447704 4 6 0 1.834018 0.009180 0.120101 5 1 0 2.824770 0.398278 0.287596 6 6 0 0.741229 1.049078 0.388478 7 1 0 1.240749 1.970654 0.114002 8 1 0 0.536222 1.099985 1.449330 9 6 0 -0.635918 1.044283 -0.393220 10 1 0 -0.824343 1.867894 -1.082187 11 1 0 -1.249213 1.571521 0.387341 12 6 0 -1.673493 -0.082862 -0.446091 13 1 0 -2.274933 -0.116196 -1.335518 14 6 0 -1.951841 -0.919563 0.524352 15 1 0 -1.411233 -0.913099 1.450221 16 1 0 -2.744294 -1.633645 0.414164 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3570973 2.2799883 1.8152898 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 217.2236689185 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= 8.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\react gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999552 0.013613 0.024679 0.010076 Ang= 3.43 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=4723082. 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) = -231.634342881 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0021 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 -0.004715974 -0.005441901 0.000270664 2 1 0.000106755 -0.000506168 -0.002335772 3 1 -0.002729183 -0.001805407 -0.002002975 4 6 0.007278170 -0.003460826 0.002851250 5 1 0.003444511 0.001588437 -0.003036004 6 6 -0.026382243 -0.003814537 0.017574508 7 1 0.009728544 -0.005877427 -0.002091899 8 1 -0.002628257 0.001884240 -0.001839381 9 6 0.082383433 -0.014659331 -0.051002273 10 1 -0.037782147 0.009452136 0.016749965 11 1 0.000465038 0.011669824 0.008983209 12 6 -0.025064949 0.005745696 0.021078980 13 1 -0.001498510 -0.000036290 0.002839414 14 6 -0.001643868 0.002626839 -0.003435595 15 1 -0.002077463 0.001647169 -0.002303033 16 1 0.001116143 0.000987546 -0.002301057 ------------------------------------------------------------------- Cartesian Forces: Max 0.082383433 RMS 0.017145639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021312429 RMS 0.008187534 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.53D-02 DEPred=-1.98D-03 R= 1.78D+01 TightC=F SS= 1.41D+00 RLast= 8.15D-01 DXNew= 5.0454D-01 2.4437D+00 Trust test= 1.78D+01 RLast= 8.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00240 0.01256 0.01274 Eigenvalues --- 0.02026 0.02682 0.02684 0.02687 0.02699 Eigenvalues --- 0.03170 0.05093 0.05476 0.10767 0.12362 Eigenvalues --- 0.13946 0.15370 0.15923 0.15963 0.15998 Eigenvalues --- 0.16000 0.16026 0.16074 0.21495 0.22051 Eigenvalues --- 0.22288 0.25980 0.28533 0.29716 0.35599 Eigenvalues --- 0.37021 0.37200 0.37226 0.37233 0.37234 Eigenvalues --- 0.37237 0.37272 0.37282 0.37921 0.46849 Eigenvalues --- 0.53946 0.72245 RFO step: Lambda=-5.90772124D-02 EMin= 2.30304444D-03 Quartic linear search produced a step of 0.72083. Iteration 1 RMS(Cart)= 0.15248974 RMS(Int)= 0.05866892 Iteration 2 RMS(Cart)= 0.08408259 RMS(Int)= 0.01362707 Iteration 3 RMS(Cart)= 0.00554611 RMS(Int)= 0.01274258 Iteration 4 RMS(Cart)= 0.00006619 RMS(Int)= 0.01274249 Iteration 5 RMS(Cart)= 0.00000404 RMS(Int)= 0.01274249 Iteration 6 RMS(Cart)= 0.00000009 RMS(Int)= 0.01274249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02216 0.00141 0.01869 -0.01721 0.00148 2.02365 R2 2.02907 0.00029 0.00333 -0.00292 0.00040 2.02948 R3 2.47433 0.00938 -0.05011 0.07871 0.02859 2.50293 R4 2.03621 0.00056 0.00950 -0.00910 0.00040 2.03661 R5 2.89542 -0.00855 -0.04372 0.02234 -0.02138 2.87403 R6 2.04768 0.00148 0.01580 -0.01361 0.00220 2.04988 R7 2.04407 0.00046 0.01289 -0.01317 -0.00028 2.04380 R8 2.99246 -0.01824 0.02843 -0.08932 -0.06089 2.93157 R9 2.06016 -0.00458 0.02445 -0.03998 -0.01553 2.04463 R10 2.12406 -0.00593 0.06138 -0.08503 -0.02365 2.10040 R11 2.89678 -0.00275 -0.01816 0.01137 -0.00679 2.88999 R12 2.02996 0.00150 0.00524 -0.00174 0.00351 2.03346 R13 2.47785 0.00915 -0.04964 0.07743 0.02779 2.50564 R14 2.02609 0.00168 0.00392 0.00023 0.00414 2.03024 R15 2.02654 0.00022 0.00276 -0.00249 0.00027 2.02681 A1 2.05389 -0.00248 -0.02095 0.00253 -0.01850 2.03539 A2 2.15128 -0.00267 0.02258 -0.02681 -0.00431 2.14697 A3 2.07729 0.00523 -0.00211 0.02500 0.02281 2.10010 A4 2.03416 0.00968 0.00338 0.02878 0.03204 2.06620 A5 2.28403 -0.01424 0.04048 -0.07426 -0.03389 2.25014 A6 1.96436 0.00459 -0.04428 0.04561 0.00125 1.96560 A7 1.77631 0.01427 -0.03570 0.07779 0.04203 1.81834 A8 1.91655 0.00406 0.01164 0.02618 0.03506 1.95160 A9 2.13145 -0.02131 0.04139 -0.08997 -0.04989 2.08156 A10 1.87106 -0.00322 -0.03787 -0.00558 -0.04343 1.82762 A11 1.85297 -0.00022 -0.01869 -0.00607 -0.02330 1.82967 A12 1.89595 0.00789 0.02650 0.00808 0.03293 1.92888 A13 2.04878 0.00336 -0.01482 0.01275 -0.06107 1.98771 A14 1.70146 -0.00387 0.10241 -0.00154 0.10809 1.80955 A15 2.22421 -0.01641 0.03885 -0.08972 -0.10115 2.12306 A16 1.56099 0.00899 0.09705 0.08962 0.18966 1.75065 A17 2.00062 0.00969 -0.01937 0.03682 -0.04733 1.95329 A18 1.57033 0.01884 0.01190 0.18788 0.20357 1.77391 A19 2.01567 -0.00077 -0.04282 0.03177 -0.01194 2.00373 A20 2.19859 -0.00278 0.04976 -0.05661 -0.00782 2.19076 A21 2.06478 0.00367 -0.00975 0.02459 0.01375 2.07853 A22 2.12732 0.00133 0.01922 -0.00921 0.01000 2.13732 A23 2.10101 0.00191 0.00539 0.00479 0.01017 2.11118 A24 2.05482 -0.00324 -0.02463 0.00450 -0.02014 2.03467 D1 -3.07930 -0.00228 0.03485 -0.01906 0.01604 -3.06326 D2 0.02075 -0.00107 0.01340 -0.01322 -0.00007 0.02068 D3 0.02045 -0.00017 0.01338 0.00193 0.01556 0.03600 D4 3.12049 0.00104 -0.00807 0.00777 -0.00055 3.11994 D5 -2.54942 0.00219 0.04545 0.05704 0.10321 -2.44622 D6 1.75557 -0.00261 0.10170 0.01581 0.11714 1.87270 D7 -0.49305 0.00152 0.01700 0.06186 0.07800 -0.41505 D8 0.55193 0.00348 0.02493 0.06252 0.08850 0.64043 D9 -1.42627 -0.00132 0.08117 0.02129 0.10243 -1.32383 D10 2.60831 0.00281 -0.00353 0.06734 0.06330 2.67160 D11 -1.95337 0.00917 0.27178 0.20189 0.46461 -1.48876 D12 2.70205 0.00044 0.10750 0.09870 0.20727 2.90933 D13 1.03107 -0.01715 0.01484 -0.12119 -0.09735 0.93372 D14 0.06514 0.01476 0.23574 0.24462 0.47132 0.53646 D15 -1.56263 0.00603 0.07146 0.14142 0.21399 -1.34864 D16 3.04957 -0.01156 -0.02120 -0.07847 -0.09064 2.95894 D17 2.07237 0.01469 0.19549 0.23894 0.42432 2.49668 D18 0.44460 0.00595 0.03121 0.13574 0.16698 0.61159 D19 -1.22638 -0.01163 -0.06146 -0.08415 -0.13764 -1.36402 D20 -2.65676 0.01096 0.14432 0.16806 0.30416 -2.35260 D21 0.58474 0.00925 0.19917 0.16906 0.35918 0.94391 D22 0.33135 -0.01514 -0.10685 -0.14893 -0.24891 0.08244 D23 -2.71033 -0.01686 -0.05201 -0.14793 -0.19389 -2.90422 D24 1.89115 0.00333 0.00743 0.03558 0.04560 1.93675 D25 -1.15054 0.00161 0.06228 0.03658 0.10062 -1.04992 D26 -0.06442 -0.00106 -0.03909 -0.01654 -0.05617 -0.12059 D27 3.06760 -0.00011 -0.04317 -0.00677 -0.05047 3.01713 D28 -3.10358 -0.00258 0.01755 -0.01571 0.00238 -3.10120 D29 0.02844 -0.00163 0.01347 -0.00593 0.00808 0.03652 Item Value Threshold Converged? Maximum Force 0.021312 0.000450 NO RMS Force 0.008188 0.000300 NO Maximum Displacement 0.624170 0.001800 NO RMS Displacement 0.210391 0.001200 NO Predicted change in Energy=-3.797053D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.060701 0.673327 0.397698 2 1 0 -2.316517 -0.296908 0.023582 3 1 0 -2.874190 1.353895 0.566330 4 6 0 -0.819221 1.029080 0.691713 5 1 0 -0.654854 1.998762 1.132390 6 6 0 0.462982 0.222037 0.558689 7 1 0 1.028490 0.472739 1.449772 8 1 0 1.074501 0.571374 -0.262113 9 6 0 0.387284 -1.327436 0.559238 10 1 0 0.384292 -1.765593 1.548518 11 1 0 1.393903 -1.639912 0.206424 12 6 0 -0.526531 -2.086392 -0.403950 13 1 0 -1.094658 -2.882191 0.045322 14 6 0 -0.537698 -1.951350 -1.722938 15 1 0 0.037983 -1.199537 -2.230485 16 1 0 -1.128605 -2.600599 -2.339098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070868 0.000000 3 H 1.073953 1.825027 0.000000 4 C 1.324491 2.108681 2.084256 0.000000 5 H 2.067113 3.043136 2.379439 1.077727 0.000000 6 C 2.568765 2.877717 3.523901 1.520874 2.176107 7 H 3.269586 3.716913 4.097294 2.073211 2.294150 8 H 3.205500 3.512056 4.109844 2.169208 2.640595 9 C 3.165719 2.942695 4.222179 2.650730 3.532442 10 H 3.640152 3.431739 4.616666 3.161131 3.927258 11 H 4.161964 3.950228 5.225804 3.500991 4.277238 12 C 3.257662 2.566921 4.276508 3.315465 4.366381 13 H 3.701231 2.859562 4.624133 3.973880 5.019845 14 C 3.702102 2.991940 4.650224 3.846135 4.875449 15 H 3.849602 3.382193 4.777336 3.773695 4.692341 16 H 4.367773 3.507191 5.208320 4.738787 5.781850 6 7 8 9 10 6 C 0.000000 7 H 1.084748 0.000000 8 H 1.081530 1.715341 0.000000 9 C 1.551321 2.108275 2.179992 0.000000 10 H 2.221852 2.331281 3.035817 1.081973 0.000000 11 H 2.111293 2.478454 2.282833 1.111486 1.684139 12 C 2.689731 3.521864 3.105984 1.529314 2.178220 13 H 3.510844 4.211389 4.089850 2.208512 2.386144 14 C 3.306175 4.288967 3.331266 2.540313 3.403968 15 H 3.159270 4.161959 2.843410 2.814414 3.836823 16 H 4.347136 5.334229 4.385083 3.509874 4.254369 11 12 13 14 15 11 H 0.000000 12 C 2.063969 0.000000 13 H 2.786063 1.076062 0.000000 14 C 2.747820 1.325930 2.074467 0.000000 15 H 2.823292 2.107468 3.048524 1.074354 0.000000 16 H 3.710209 2.090862 2.401230 1.072543 1.826390 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.562143 -1.289209 -0.262211 2 1 0 0.603460 -1.642649 -0.582786 3 1 0 2.384300 -1.973330 -0.359217 4 6 0 1.763963 -0.061015 0.190653 5 1 0 2.772176 0.239677 0.424290 6 6 0 0.758943 1.064556 0.380607 7 1 0 1.291240 1.953276 0.058872 8 1 0 0.542016 1.237595 1.425934 9 6 0 -0.549398 1.061702 -0.452959 10 1 0 -0.446621 1.512401 -1.431209 11 1 0 -1.183758 1.822692 0.050909 12 6 0 -1.482185 -0.149946 -0.477872 13 1 0 -1.834042 -0.428769 -1.455811 14 6 0 -1.999872 -0.745663 0.587591 15 1 0 -1.715132 -0.483851 1.589896 16 1 0 -2.735197 -1.519596 0.484273 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2332602 2.4667442 1.9634774 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 219.9090321989 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= 9.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\react gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998666 0.042404 0.015050 0.025332 Ang= 5.92 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=4723500. 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) = -231.671101217 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0023 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 0.010293080 0.000825408 0.006370043 2 1 0.001498897 0.001790571 -0.002729188 3 1 -0.000218839 -0.000186531 0.000109818 4 6 -0.008921924 -0.005443488 -0.002802125 5 1 -0.000705270 0.001933674 -0.004664294 6 6 -0.009549332 -0.002526882 0.017883037 7 1 0.005375971 -0.000091345 0.000256422 8 1 -0.005206987 0.000802303 -0.006479412 9 6 0.035725431 -0.015608111 -0.024300486 10 1 -0.016466483 0.008194038 0.003487827 11 1 -0.008137991 0.005663262 0.005747475 12 6 0.001288991 0.001595277 -0.005248872 13 1 -0.003030557 0.001658632 -0.000844631 14 6 -0.000888912 0.000398475 0.013528106 15 1 0.000063013 0.000145664 0.000419876 16 1 -0.001119089 0.000849055 -0.000733595 ------------------------------------------------------------------- Cartesian Forces: Max 0.035725431 RMS 0.008711423 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 0.012986928 RMS 0.004138689 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.68D-02 DEPred=-3.80D-02 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 1.14D+00 DXNew= 8.4853D-01 3.4056D+00 Trust test= 9.68D-01 RLast= 1.14D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00240 0.00276 0.01279 0.01312 Eigenvalues --- 0.02196 0.02682 0.02684 0.02689 0.02819 Eigenvalues --- 0.03357 0.04959 0.05287 0.10389 0.11629 Eigenvalues --- 0.13794 0.14344 0.15419 0.15913 0.15997 Eigenvalues --- 0.16005 0.16029 0.16070 0.21386 0.21930 Eigenvalues --- 0.22197 0.26204 0.28555 0.29830 0.35397 Eigenvalues --- 0.37012 0.37204 0.37228 0.37233 0.37237 Eigenvalues --- 0.37242 0.37279 0.37343 0.37717 0.50087 Eigenvalues --- 0.53946 0.71630 RFO step: Lambda=-9.47882201D-03 EMin= 2.37013584D-03 Quartic linear search produced a step of 0.45645. Iteration 1 RMS(Cart)= 0.12898141 RMS(Int)= 0.03113144 Iteration 2 RMS(Cart)= 0.04069356 RMS(Int)= 0.00983676 Iteration 3 RMS(Cart)= 0.00155782 RMS(Int)= 0.00976796 Iteration 4 RMS(Cart)= 0.00004784 RMS(Int)= 0.00976795 Iteration 5 RMS(Cart)= 0.00000116 RMS(Int)= 0.00976795 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.00976795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02365 -0.00103 0.00068 -0.00643 -0.00575 2.01789 R2 2.02948 0.00006 0.00018 0.00010 0.00029 2.02977 R3 2.50293 -0.01233 0.01305 -0.03718 -0.02413 2.47879 R4 2.03661 -0.00027 0.00018 -0.00142 -0.00124 2.03537 R5 2.87403 -0.00254 -0.00976 0.00095 -0.00881 2.86522 R6 2.04988 0.00299 0.00100 0.00968 0.01069 2.06056 R7 2.04380 0.00223 -0.00013 0.00786 0.00773 2.05152 R8 2.93157 -0.00326 -0.02779 0.00815 -0.01965 2.91193 R9 2.04463 -0.00008 -0.00709 0.00388 -0.00320 2.04143 R10 2.10040 -0.01079 -0.01080 -0.03331 -0.04411 2.05630 R11 2.88999 -0.00459 -0.00310 -0.01753 -0.02063 2.86936 R12 2.03346 0.00002 0.00160 -0.00121 0.00039 2.03385 R13 2.50564 -0.01299 0.01269 -0.03860 -0.02591 2.47973 R14 2.03024 -0.00006 0.00189 -0.00181 0.00009 2.03032 R15 2.02681 0.00052 0.00013 0.00174 0.00186 2.02868 A1 2.03539 0.00045 -0.00845 0.00884 -0.00043 2.03496 A2 2.14697 -0.00128 -0.00197 -0.00230 -0.00508 2.14189 A3 2.10010 0.00092 0.01041 -0.00387 0.00572 2.10582 A4 2.06620 0.00036 0.01462 -0.02026 -0.00608 2.06013 A5 2.25014 -0.00332 -0.01547 0.01119 -0.00472 2.24542 A6 1.96560 0.00302 0.00057 0.01191 0.01203 1.97764 A7 1.81834 0.00331 0.01918 0.02394 0.04254 1.86088 A8 1.95160 -0.00144 0.01600 -0.05745 -0.04310 1.90850 A9 2.08156 -0.00356 -0.02277 0.01282 -0.01159 2.06997 A10 1.82762 0.00049 -0.01983 0.03458 0.01571 1.84333 A11 1.82967 0.00177 -0.01064 0.05186 0.04111 1.87078 A12 1.92888 0.00048 0.01503 -0.04530 -0.03186 1.89702 A13 1.98771 -0.00278 -0.02788 -0.03451 -0.10393 1.88378 A14 1.80955 0.00236 0.04934 0.02886 0.08774 1.89729 A15 2.12306 -0.00935 -0.04617 -0.02646 -0.09972 2.02334 A16 1.75065 0.00380 0.08657 0.03786 0.13082 1.88147 A17 1.95329 0.00402 -0.02160 0.01253 -0.06086 1.89243 A18 1.77391 0.00630 0.09292 0.00707 0.10723 1.88114 A19 2.00373 0.00319 -0.00545 0.03022 0.02187 2.02560 A20 2.19076 -0.00298 -0.00357 -0.00702 -0.01350 2.17726 A21 2.07853 0.00015 0.00628 -0.00168 0.00168 2.08021 A22 2.13732 -0.00103 0.00457 -0.01086 -0.00650 2.13082 A23 2.11118 0.00117 0.00464 0.00549 0.00993 2.12111 A24 2.03467 -0.00014 -0.00919 0.00548 -0.00392 2.03076 D1 -3.06326 -0.00353 0.00732 -0.12359 -0.11607 3.10385 D2 0.02068 -0.00211 -0.00003 -0.05674 -0.05694 -0.03625 D3 0.03600 -0.00089 0.00710 -0.04559 -0.03832 -0.00232 D4 3.11994 0.00054 -0.00025 0.02127 0.02082 3.14076 D5 -2.44622 -0.00013 0.04711 -0.02233 0.02455 -2.42166 D6 1.87270 -0.00186 0.05347 -0.05018 0.00373 1.87643 D7 -0.41505 0.00262 0.03560 0.06900 0.10402 -0.31103 D8 0.64043 0.00117 0.04040 0.04051 0.08093 0.72136 D9 -1.32383 -0.00055 0.04676 0.01266 0.06010 -1.26373 D10 2.67160 0.00392 0.02889 0.13183 0.16039 2.83199 D11 -1.48876 0.00359 0.21207 0.06684 0.26714 -1.22162 D12 2.90933 -0.00100 0.09461 0.02083 0.11600 3.02533 D13 0.93372 -0.00600 -0.04444 0.00336 -0.02972 0.90400 D14 0.53646 0.00714 0.21514 0.14382 0.34751 0.88397 D15 -1.34864 0.00255 0.09768 0.09780 0.19637 -1.15227 D16 2.95894 -0.00245 -0.04137 0.08034 0.05065 3.00959 D17 2.49668 0.00883 0.19368 0.19044 0.37188 2.86856 D18 0.61159 0.00423 0.07622 0.14442 0.22073 0.83232 D19 -1.36402 -0.00077 -0.06283 0.12696 0.07501 -1.28901 D20 -2.35260 0.00619 0.13884 0.10660 0.23626 -2.11634 D21 0.94391 0.00334 0.16395 -0.05668 0.09739 1.04131 D22 0.08244 -0.00559 -0.11362 0.02736 -0.07777 0.00467 D23 -2.90422 -0.00844 -0.08850 -0.13591 -0.21664 -3.12087 D24 1.93675 0.00304 0.02081 0.07760 0.10017 2.03692 D25 -1.04992 0.00019 0.04593 -0.08567 -0.03870 -1.08861 D26 -0.12059 0.00153 -0.02564 0.10627 0.08014 -0.04045 D27 3.01713 0.00277 -0.02304 0.14258 0.11904 3.13617 D28 -3.10120 -0.00166 0.00109 -0.06592 -0.06433 3.11766 D29 0.03652 -0.00042 0.00369 -0.02961 -0.02543 0.01110 Item Value Threshold Converged? Maximum Force 0.012987 0.000450 NO RMS Force 0.004139 0.000300 NO Maximum Displacement 0.471122 0.001800 NO RMS Displacement 0.162828 0.001200 NO Predicted change in Energy=-1.282605D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.040621 0.521454 0.480809 2 1 0 -2.259502 -0.478168 0.175693 3 1 0 -2.879482 1.180365 0.606714 4 6 0 -0.816052 0.955882 0.660578 5 1 0 -0.680369 1.988641 0.934592 6 6 0 0.487812 0.192497 0.533796 7 1 0 1.118361 0.512135 1.363987 8 1 0 1.005253 0.511284 -0.365760 9 6 0 0.446428 -1.347646 0.560145 10 1 0 0.189332 -1.656368 1.562937 11 1 0 1.442174 -1.727342 0.340187 12 6 0 -0.523650 -2.002397 -0.407215 13 1 0 -1.276839 -2.632884 0.032723 14 6 0 -0.487878 -1.862852 -1.711502 15 1 0 0.229841 -1.228513 -2.198152 16 1 0 -1.198346 -2.354794 -2.348441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067824 0.000000 3 H 1.074106 1.822329 0.000000 4 C 1.311722 2.091688 2.076304 0.000000 5 H 2.051547 3.025679 2.365780 1.077072 0.000000 6 C 2.550293 2.850572 3.509967 1.516210 2.179775 7 H 3.280131 3.715198 4.123438 2.105623 2.366406 8 H 3.161350 3.454101 4.060116 2.137333 2.591298 9 C 3.112112 2.868074 4.177880 2.628723 3.541284 10 H 3.299485 3.051129 4.287077 2.940901 3.799643 11 H 4.148099 3.910230 5.215602 3.521638 4.320537 12 C 3.075648 2.382485 4.087538 3.158654 4.213478 13 H 3.276277 2.372523 4.175978 3.672298 4.746329 14 C 3.591956 2.935559 4.511658 3.698611 4.676843 15 H 3.923546 3.520652 4.830927 3.746707 4.581774 16 H 4.121515 3.319493 4.904743 4.490092 5.469190 6 7 8 9 10 6 C 0.000000 7 H 1.090403 0.000000 8 H 1.085620 1.733442 0.000000 9 C 1.540924 2.134583 2.150630 0.000000 10 H 2.136943 2.367505 3.014020 1.080277 0.000000 11 H 2.152690 2.483603 2.387615 1.088146 1.752076 12 C 2.593476 3.486579 2.942424 1.518399 2.123577 13 H 3.368656 4.171378 3.905448 2.213517 2.333409 14 C 3.196528 4.204664 3.110785 2.509729 3.350104 15 H 3.090203 4.063024 2.643070 2.769351 3.785564 16 H 4.199894 5.231495 4.123260 3.489914 4.208602 11 12 13 14 15 11 H 0.000000 12 C 2.121021 0.000000 13 H 2.882286 1.076268 0.000000 14 C 2.820087 1.312218 2.063426 0.000000 15 H 2.856877 2.091436 3.036305 1.074400 0.000000 16 H 3.820309 2.085128 2.398633 1.073529 1.825051 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.503953 -1.249651 -0.271208 2 1 0 0.563301 -1.568301 -0.663487 3 1 0 2.300923 -1.969540 -0.288572 4 6 0 1.689650 -0.058676 0.246200 5 1 0 2.660419 0.171145 0.652248 6 6 0 0.703375 1.086838 0.364315 7 1 0 1.252102 1.997182 0.121104 8 1 0 0.401333 1.195941 1.401348 9 6 0 -0.559532 1.066853 -0.518361 10 1 0 -0.253806 1.237567 -1.540313 11 1 0 -1.205360 1.891041 -0.222252 12 6 0 -1.383048 -0.207920 -0.470286 13 1 0 -1.522023 -0.716670 -1.408481 14 6 0 -1.934037 -0.701970 0.613339 15 1 0 -1.807716 -0.244537 1.577254 16 1 0 -2.511346 -1.606676 0.587156 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2058323 2.6485962 2.1035630 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 223.3319095228 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 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\react gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999732 0.020675 0.009429 -0.004424 Ang= 2.65 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=4723767. 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) = -231.680684149 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0016 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 -0.005310933 -0.000629279 -0.000420626 2 1 -0.001330608 0.000330433 0.001510615 3 1 -0.000158589 -0.000296545 0.000196479 4 6 0.004890724 0.000738932 0.001464310 5 1 0.000935799 0.000265684 -0.000240515 6 6 0.005328702 0.004181274 0.000484623 7 1 0.000469159 -0.001218762 -0.002406419 8 1 -0.001835544 0.002453074 -0.001958757 9 6 -0.005794896 -0.003949011 0.001766167 10 1 0.000652400 -0.001718392 0.002360967 11 1 -0.000609315 0.002422032 0.003263719 12 6 0.001167414 -0.001641727 0.000150801 13 1 0.000905474 -0.000699885 -0.000253212 14 6 -0.000745227 0.000761694 -0.004743614 15 1 0.000796296 -0.000858901 -0.000567444 16 1 0.000639145 -0.000140623 -0.000607095 ------------------------------------------------------------------- Cartesian Forces: Max 0.005794896 RMS 0.002223259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006369198 RMS 0.002343035 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 4 5 DE= -9.58D-03 DEPred=-1.28D-02 R= 7.47D-01 TightC=F SS= 1.41D+00 RLast= 8.57D-01 DXNew= 1.4270D+00 2.5707D+00 Trust test= 7.47D-01 RLast= 8.57D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00238 0.00264 0.01261 0.01375 Eigenvalues --- 0.02666 0.02684 0.02687 0.02782 0.03405 Eigenvalues --- 0.03874 0.04682 0.05183 0.09944 0.10514 Eigenvalues --- 0.13581 0.13664 0.15476 0.15990 0.15999 Eigenvalues --- 0.16006 0.16027 0.16082 0.21265 0.21838 Eigenvalues --- 0.22074 0.26145 0.28660 0.29973 0.35620 Eigenvalues --- 0.36981 0.37065 0.37207 0.37233 0.37236 Eigenvalues --- 0.37241 0.37263 0.37295 0.38086 0.49055 Eigenvalues --- 0.53946 0.74600 RFO step: Lambda=-5.79426871D-03 EMin= 2.35827678D-03 Quartic linear search produced a step of -0.03974. Iteration 1 RMS(Cart)= 0.18905185 RMS(Int)= 0.01877295 Iteration 2 RMS(Cart)= 0.04537432 RMS(Int)= 0.00056662 Iteration 3 RMS(Cart)= 0.00084809 RMS(Int)= 0.00037154 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00037154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01789 -0.00047 0.00023 0.01971 0.01994 2.03783 R2 2.02977 -0.00004 -0.00001 -0.00072 -0.00073 2.02903 R3 2.47879 0.00637 0.00096 -0.00007 0.00089 2.47968 R4 2.03537 0.00031 0.00005 0.00206 0.00211 2.03748 R5 2.86522 0.00125 0.00035 -0.03529 -0.03494 2.83028 R6 2.06056 -0.00192 -0.00042 -0.00162 -0.00204 2.05852 R7 2.05152 0.00147 -0.00031 0.00512 0.00481 2.05634 R8 2.91193 0.00593 0.00078 0.00434 0.00512 2.91705 R9 2.04143 0.00253 0.00013 0.01083 0.01096 2.05239 R10 2.05630 -0.00206 0.00175 0.00162 0.00338 2.05967 R11 2.86936 0.00318 0.00082 -0.00425 -0.00343 2.86593 R12 2.03385 -0.00033 -0.00002 -0.00018 -0.00020 2.03366 R13 2.47973 0.00588 0.00103 -0.00234 -0.00131 2.47842 R14 2.03032 0.00028 0.00000 0.00235 0.00234 2.03267 R15 2.02868 0.00000 -0.00007 0.00041 0.00034 2.02901 A1 2.03496 -0.00112 0.00002 -0.00130 -0.00132 2.03365 A2 2.14189 0.00171 0.00020 -0.00238 -0.00221 2.13968 A3 2.10582 -0.00055 -0.00023 0.00424 0.00397 2.10979 A4 2.06013 -0.00191 0.00024 0.03199 0.03223 2.09236 A5 2.24542 0.00562 0.00019 -0.05051 -0.05032 2.19511 A6 1.97764 -0.00372 -0.00048 0.01852 0.01805 1.99568 A7 1.86088 -0.00221 -0.00169 0.03507 0.03371 1.89459 A8 1.90850 -0.00172 0.00171 -0.00629 -0.00421 1.90429 A9 2.06997 0.00441 0.00046 -0.07246 -0.07172 1.99825 A10 1.84333 0.00047 -0.00062 -0.00656 -0.00777 1.83556 A11 1.87078 -0.00117 -0.00163 0.01841 0.01699 1.88776 A12 1.89702 -0.00017 0.00127 0.03818 0.03880 1.93581 A13 1.88378 -0.00042 0.00413 0.02635 0.03091 1.91469 A14 1.89729 -0.00324 -0.00349 -0.03390 -0.03852 1.85878 A15 2.02334 0.00440 0.00396 -0.02699 -0.02356 1.99979 A16 1.88147 -0.00039 -0.00520 -0.01388 -0.01869 1.86278 A17 1.89243 0.00112 0.00242 0.05840 0.06152 1.95395 A18 1.88114 -0.00172 -0.00426 -0.00975 -0.01558 1.86555 A19 2.02560 0.00019 -0.00087 0.00519 0.00442 2.03003 A20 2.17726 -0.00031 0.00054 -0.01138 -0.01074 2.16653 A21 2.08021 0.00010 -0.00007 0.00621 0.00625 2.08646 A22 2.13082 0.00009 0.00026 0.00006 0.00016 2.13099 A23 2.12111 0.00070 -0.00039 0.00565 0.00510 2.12621 A24 2.03076 -0.00074 0.00016 -0.00478 -0.00477 2.02598 D1 3.10385 0.00156 0.00461 0.01654 0.02118 3.12503 D2 -0.03625 0.00086 0.00226 0.00766 0.00989 -0.02636 D3 -0.00232 0.00009 0.00152 -0.00306 -0.00151 -0.00382 D4 3.14076 -0.00060 -0.00083 -0.01194 -0.01279 3.12797 D5 -2.42166 0.00111 -0.00098 0.11157 0.11075 -2.31091 D6 1.87643 0.00252 -0.00015 0.10418 0.10437 1.98080 D7 -0.31103 0.00074 -0.00413 0.11562 0.11094 -0.20009 D8 0.72136 0.00044 -0.00322 0.10303 0.10000 0.82136 D9 -1.26373 0.00185 -0.00239 0.09563 0.09361 -1.17012 D10 2.83199 0.00007 -0.00637 0.10707 0.10019 2.93218 D11 -1.22162 0.00091 -0.01062 0.18184 0.17112 -1.05050 D12 3.02533 0.00333 -0.00461 0.20202 0.19763 -3.06022 D13 0.90400 0.00505 0.00118 0.25996 0.26038 1.16439 D14 0.88397 0.00004 -0.01381 0.19399 0.18011 1.06408 D15 -1.15227 0.00245 -0.00780 0.21417 0.20663 -0.94564 D16 3.00959 0.00418 -0.00201 0.27212 0.26938 -3.00422 D17 2.86856 -0.00009 -0.01478 0.21424 0.19996 3.06852 D18 0.83232 0.00233 -0.00877 0.23442 0.22648 1.05880 D19 -1.28901 0.00405 -0.00298 0.29236 0.28923 -0.99978 D20 -2.11634 -0.00211 -0.00939 -0.05010 -0.05935 -2.17569 D21 1.04131 -0.00110 -0.00387 -0.05150 -0.05521 0.98610 D22 0.00467 0.00124 0.00309 0.01102 0.01420 0.01888 D23 -3.12087 0.00225 0.00861 0.00962 0.01835 -3.10252 D24 2.03692 0.00046 -0.00398 0.02009 0.01584 2.05277 D25 -1.08861 0.00146 0.00154 0.01869 0.01999 -1.06863 D26 -0.04045 0.00053 -0.00318 0.02543 0.02226 -0.01819 D27 3.13617 -0.00100 -0.00473 -0.00722 -0.01194 3.12423 D28 3.11766 0.00156 0.00256 0.02401 0.02655 -3.13897 D29 0.01110 0.00004 0.00101 -0.00865 -0.00765 0.00345 Item Value Threshold Converged? Maximum Force 0.006369 0.000450 NO RMS Force 0.002343 0.000300 NO Maximum Displacement 0.808529 0.001800 NO RMS Displacement 0.214535 0.001200 NO Predicted change in Energy=-4.519475D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.012727 0.487833 0.715959 2 1 0 -2.214959 -0.565428 0.603549 3 1 0 -2.861903 1.124291 0.879321 4 6 0 -0.800954 0.986369 0.645842 5 1 0 -0.650409 2.048957 0.749458 6 6 0 0.457891 0.201753 0.438833 7 1 0 1.195802 0.531394 1.169206 8 1 0 0.882023 0.457898 -0.529984 9 6 0 0.290157 -1.326205 0.580331 10 1 0 -0.064085 -1.564775 1.578912 11 1 0 1.287352 -1.756777 0.489985 12 6 0 -0.566233 -1.968955 -0.493680 13 1 0 -1.405009 -2.549585 -0.150966 14 6 0 -0.328479 -1.872923 -1.779895 15 1 0 0.499267 -1.305707 -2.167326 16 1 0 -0.951274 -2.356844 -2.508453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078375 0.000000 3 H 1.073717 1.830229 0.000000 4 C 1.312192 2.099827 2.078712 0.000000 5 H 2.072231 3.050265 2.400537 1.078189 0.000000 6 C 2.502517 2.785646 3.473635 1.497721 2.176460 7 H 3.240677 3.627159 4.111026 2.113752 2.426455 8 H 3.151642 3.453027 4.055516 2.119968 2.552800 9 C 2.934689 2.618192 4.003725 2.557893 3.507847 10 H 2.958900 2.564427 3.943132 2.814593 3.753775 11 H 3.997481 3.701134 5.066405 3.451111 4.278534 12 C 3.096995 2.427365 4.089427 3.176090 4.206673 13 H 3.216642 2.272046 4.084287 3.674609 4.746237 14 C 3.826114 3.308951 4.740566 3.779284 4.677863 15 H 4.223770 3.948770 5.146301 3.854621 4.591639 16 H 4.428962 3.806656 5.219753 4.598832 5.487767 6 7 8 9 10 6 C 0.000000 7 H 1.089321 0.000000 8 H 1.088167 1.729481 0.000000 9 C 1.543636 2.148869 2.183147 0.000000 10 H 2.166300 2.479738 3.071445 1.086078 0.000000 11 H 2.127548 2.388608 2.471723 1.089932 1.746141 12 C 2.574953 3.481623 2.826373 1.516586 2.170518 13 H 3.374628 4.242581 3.797252 2.214732 2.400083 14 C 3.137740 4.098947 2.908663 2.500456 3.383259 15 H 3.011015 3.872020 2.436738 2.755679 3.797207 16 H 4.149537 5.145583 3.898473 3.484818 4.256880 11 12 13 14 15 11 H 0.000000 12 C 2.109121 0.000000 13 H 2.878918 1.076164 0.000000 14 C 2.788683 1.311525 2.066446 0.000000 15 H 2.808174 2.091956 3.039607 1.075640 0.000000 16 H 3.789743 2.087588 2.408479 1.073708 1.823548 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.611608 -1.164127 -0.195884 2 1 0 0.756524 -1.479508 -0.772301 3 1 0 2.414815 -1.870714 -0.103897 4 6 0 1.679646 0.011926 0.382144 5 1 0 2.549794 0.276302 0.961316 6 6 0 0.635312 1.083245 0.312793 7 1 0 1.123141 2.027976 0.075887 8 1 0 0.204575 1.225367 1.301921 9 6 0 -0.467752 0.834559 -0.738024 10 1 0 -0.023416 0.769210 -1.726893 11 1 0 -1.101842 1.721058 -0.736947 12 6 0 -1.366497 -0.350338 -0.440855 13 1 0 -1.439930 -1.098354 -1.211055 14 6 0 -2.055054 -0.492308 0.666318 15 1 0 -2.014302 0.230967 1.461436 16 1 0 -2.692934 -1.340040 0.831576 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6198589 2.4861386 2.1425898 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 224.0462572882 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= 8.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\react gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997118 0.072176 0.022835 -0.005020 Ang= 8.70 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=4723627. 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) = -231.683557039 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0016 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 -0.007400834 -0.001899111 0.001583337 2 1 0.000053286 0.007516329 0.001914276 3 1 -0.000747975 -0.000822237 -0.000414718 4 6 0.000262340 0.004897406 0.001523046 5 1 -0.002274034 -0.000618102 -0.000615798 6 6 0.005046020 -0.000773263 0.002218644 7 1 -0.001367628 -0.000717324 0.000355568 8 1 -0.001588381 -0.003438639 -0.000493239 9 6 0.014094150 -0.002104439 -0.003592039 10 1 -0.002644456 0.001270461 -0.003800337 11 1 -0.001593896 -0.000495064 0.003204846 12 6 -0.003109196 -0.001142867 0.005479103 13 1 0.000618375 -0.000782326 -0.001123661 14 6 0.001122925 -0.000664475 -0.006495127 15 1 -0.000589872 -0.000518857 0.000002353 16 1 0.000119178 0.000292509 0.000253747 ------------------------------------------------------------------- Cartesian Forces: Max 0.014094150 RMS 0.003362942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015981672 RMS 0.003960167 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.87D-03 DEPred=-4.52D-03 R= 6.36D-01 TightC=F SS= 1.41D+00 RLast= 7.45D-01 DXNew= 2.4000D+00 2.2337D+00 Trust test= 6.36D-01 RLast= 7.45D-01 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.00239 0.00691 0.01271 0.01399 Eigenvalues --- 0.02645 0.02683 0.02686 0.02755 0.03575 Eigenvalues --- 0.04708 0.05065 0.05272 0.09298 0.10162 Eigenvalues --- 0.13251 0.13454 0.15172 0.15967 0.15999 Eigenvalues --- 0.16006 0.16054 0.16237 0.21436 0.21876 Eigenvalues --- 0.22132 0.26109 0.28402 0.29747 0.35161 Eigenvalues --- 0.36941 0.37135 0.37205 0.37231 0.37234 Eigenvalues --- 0.37238 0.37273 0.37293 0.37630 0.52297 Eigenvalues --- 0.53967 0.71006 RFO step: Lambda=-3.46175459D-03 EMin= 1.98863677D-03 Quartic linear search produced a step of -0.07366. Iteration 1 RMS(Cart)= 0.11193808 RMS(Int)= 0.00539417 Iteration 2 RMS(Cart)= 0.00743877 RMS(Int)= 0.00008194 Iteration 3 RMS(Cart)= 0.00002879 RMS(Int)= 0.00008005 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03783 -0.00755 -0.00147 -0.00639 -0.00786 2.02997 R2 2.02903 0.00004 0.00005 0.00047 0.00053 2.02956 R3 2.47968 0.00582 -0.00007 0.00345 0.00338 2.48307 R4 2.03748 -0.00099 -0.00016 0.00075 0.00059 2.03807 R5 2.83028 0.01380 0.00257 0.01668 0.01926 2.84954 R6 2.05852 -0.00091 0.00015 -0.00111 -0.00096 2.05756 R7 2.05634 -0.00099 -0.00035 0.00381 0.00346 2.05980 R8 2.91705 0.00268 -0.00038 0.01674 0.01636 2.93341 R9 2.05239 -0.00291 -0.00081 0.00396 0.00315 2.05554 R10 2.05967 -0.00153 -0.00025 0.00470 0.00445 2.06412 R11 2.86593 0.00357 0.00025 0.00810 0.00836 2.87429 R12 2.03366 -0.00042 0.00001 -0.00009 -0.00008 2.03357 R13 2.47842 0.00617 0.00010 0.00297 0.00307 2.48149 R14 2.03267 -0.00073 -0.00017 0.00051 0.00034 2.03301 R15 2.02901 -0.00037 -0.00002 -0.00007 -0.00009 2.02892 A1 2.03365 -0.00177 0.00010 -0.01459 -0.01452 2.01913 A2 2.13968 0.00129 0.00016 0.00844 0.00857 2.14825 A3 2.10979 0.00049 -0.00029 0.00633 0.00601 2.11580 A4 2.09236 -0.00815 -0.00237 -0.01595 -0.01832 2.07404 A5 2.19511 0.01201 0.00371 0.02865 0.03235 2.22746 A6 1.99568 -0.00386 -0.00133 -0.01268 -0.01401 1.98167 A7 1.89459 -0.00675 -0.00248 0.00221 -0.00060 1.89398 A8 1.90429 -0.00215 0.00031 -0.01762 -0.01709 1.88719 A9 1.99825 0.01598 0.00528 0.02686 0.03208 2.03033 A10 1.83556 0.00338 0.00057 0.01176 0.01237 1.84793 A11 1.88776 -0.00302 -0.00125 0.00355 0.00201 1.88977 A12 1.93581 -0.00847 -0.00286 -0.02694 -0.02957 1.90624 A13 1.91469 -0.00189 -0.00228 -0.01858 -0.02085 1.89384 A14 1.85878 0.00060 0.00284 -0.00320 -0.00042 1.85835 A15 1.99979 0.00391 0.00174 0.00467 0.00645 2.00623 A16 1.86278 0.00045 0.00138 -0.00362 -0.00238 1.86040 A17 1.95395 -0.00205 -0.00453 0.00676 0.00224 1.95619 A18 1.86555 -0.00105 0.00115 0.01401 0.01520 1.88075 A19 2.03003 0.00030 -0.00033 -0.00095 -0.00131 2.02871 A20 2.16653 0.00159 0.00079 0.00639 0.00715 2.17368 A21 2.08646 -0.00190 -0.00046 -0.00518 -0.00567 2.08079 A22 2.13099 0.00039 -0.00001 0.00475 0.00471 2.13570 A23 2.12621 -0.00021 -0.00038 0.00439 0.00398 2.13020 A24 2.02598 -0.00018 0.00035 -0.00913 -0.00881 2.01718 D1 3.12503 0.00096 -0.00156 0.02031 0.01875 -3.13940 D2 -0.02636 0.00068 -0.00073 0.02311 0.02238 -0.00397 D3 -0.00382 0.00047 0.00011 0.00297 0.00308 -0.00074 D4 3.12797 0.00019 0.00094 0.00577 0.00671 3.13468 D5 -2.31091 0.00045 -0.00816 0.10270 0.09447 -2.21643 D6 1.98080 0.00116 -0.00769 0.09686 0.08912 2.06992 D7 -0.20009 0.00225 -0.00817 0.12672 0.11866 -0.08144 D8 0.82136 0.00016 -0.00737 0.10533 0.09790 0.91926 D9 -1.17012 0.00086 -0.00690 0.09949 0.09255 -1.07757 D10 2.93218 0.00196 -0.00738 0.12936 0.12208 3.05426 D11 -1.05050 0.00279 -0.01261 0.05920 0.04653 -1.00397 D12 -3.06022 0.00288 -0.01456 0.07436 0.05965 -3.00057 D13 1.16439 0.00152 -0.01918 0.05642 0.03718 1.20156 D14 1.06408 0.00247 -0.01327 0.08232 0.06915 1.13323 D15 -0.94564 0.00256 -0.01522 0.09749 0.08228 -0.86336 D16 -3.00422 0.00119 -0.01984 0.07955 0.05980 -2.94442 D17 3.06852 0.00024 -0.01473 0.08394 0.06926 3.13778 D18 1.05880 0.00032 -0.01668 0.09910 0.08239 1.14118 D19 -0.99978 -0.00104 -0.02131 0.08116 0.05991 -0.93987 D20 -2.17569 0.00086 0.00437 -0.14225 -0.13782 -2.31351 D21 0.98610 0.00149 0.00407 -0.15757 -0.15346 0.83264 D22 0.01888 -0.00027 -0.00105 -0.15818 -0.15926 -0.14038 D23 -3.10252 0.00036 -0.00135 -0.17350 -0.17490 3.00577 D24 2.05277 -0.00147 -0.00117 -0.15047 -0.15164 1.90113 D25 -1.06863 -0.00084 -0.00147 -0.16579 -0.16728 -1.23591 D26 -0.01819 -0.00024 -0.00164 0.02218 0.02053 0.00234 D27 3.12423 -0.00017 0.00088 0.00183 0.00270 3.12693 D28 -3.13897 0.00038 -0.00196 0.00634 0.00440 -3.13457 D29 0.00345 0.00045 0.00056 -0.01400 -0.01343 -0.00998 Item Value Threshold Converged? Maximum Force 0.015982 0.000450 NO RMS Force 0.003960 0.000300 NO Maximum Displacement 0.423545 0.001800 NO RMS Displacement 0.111663 0.001200 NO Predicted change in Energy=-2.214714D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.038419 0.555578 0.787190 2 1 0 -2.290167 -0.487934 0.827679 3 1 0 -2.859709 1.237525 0.905082 4 6 0 -0.811563 0.991086 0.609127 5 1 0 -0.636111 2.054866 0.581610 6 6 0 0.441100 0.169423 0.437357 7 1 0 1.179119 0.508349 1.162598 8 1 0 0.861723 0.393226 -0.542991 9 6 0 0.282202 -1.367499 0.586472 10 1 0 -0.134240 -1.577873 1.569073 11 1 0 1.291358 -1.785401 0.579397 12 6 0 -0.506959 -2.041763 -0.525309 13 1 0 -1.270864 -2.733115 -0.214633 14 6 0 -0.310573 -1.837121 -1.807459 15 1 0 0.442879 -1.162443 -2.174213 16 1 0 -0.883316 -2.345609 -2.559889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074214 0.000000 3 H 1.073996 1.818675 0.000000 4 C 1.313982 2.102745 2.084041 0.000000 5 H 2.063152 3.043400 2.391040 1.078503 0.000000 6 C 2.533675 2.836245 3.500707 1.507911 2.176255 7 H 3.239709 3.625010 4.112195 2.121834 2.454449 8 H 3.194772 3.548182 4.081521 2.117711 2.503853 9 C 3.020562 2.729267 4.093809 2.599953 3.543431 10 H 2.964600 2.526984 3.974359 2.824856 3.797861 11 H 4.075632 3.817379 5.145436 3.483107 4.296834 12 C 3.288496 2.724847 4.281961 3.252369 4.245506 13 H 3.522541 2.676981 4.420879 3.841772 4.895066 14 C 3.929716 3.561327 4.827983 3.753616 4.578339 15 H 4.228279 4.115320 5.113608 3.736079 4.371482 16 H 4.577564 4.111667 5.361997 4.602320 5.412421 6 7 8 9 10 6 C 0.000000 7 H 1.088815 0.000000 8 H 1.089998 1.738686 0.000000 9 C 1.552293 2.157588 2.170641 0.000000 10 H 2.159824 2.498491 3.055812 1.087744 0.000000 11 H 2.136458 2.369390 2.488123 1.092285 1.747814 12 C 2.591310 3.492129 2.793345 1.521008 2.177280 13 H 3.432294 4.290253 3.798652 2.217812 2.410001 14 C 3.103294 4.067143 2.819150 2.510544 3.391058 15 H 2.931581 3.803669 2.292688 2.772948 3.810228 16 H 4.130732 5.124024 3.822860 3.494956 4.266012 11 12 13 14 15 11 H 0.000000 12 C 2.126039 0.000000 13 H 2.844930 1.076121 0.000000 14 C 2.875055 1.313147 2.064476 0.000000 15 H 2.947941 2.096254 3.040375 1.075820 0.000000 16 H 3.859813 2.091287 2.408439 1.073659 1.818632 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.751952 -1.099657 -0.254242 2 1 0 1.010944 -1.415894 -0.964760 3 1 0 2.581228 -1.768323 -0.117657 4 6 0 1.670276 0.029439 0.412857 5 1 0 2.455101 0.280362 1.108742 6 6 0 0.583776 1.071687 0.328978 7 1 0 1.045994 2.038188 0.134687 8 1 0 0.118019 1.155848 1.310854 9 6 0 -0.516603 0.834651 -0.739944 10 1 0 -0.040064 0.756376 -1.714608 11 1 0 -1.126541 1.740488 -0.762796 12 6 0 -1.441050 -0.340165 -0.459465 13 1 0 -1.616799 -1.013718 -1.280121 14 6 0 -2.024532 -0.569552 0.694349 15 1 0 -1.889554 0.073815 1.545964 16 1 0 -2.681252 -1.405567 0.844491 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5741829 2.3768821 2.0983373 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 222.2257136341 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= 8.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\react gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999740 -0.015979 -0.001918 -0.016163 Ang= -2.61 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=4723508. 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) = -231.685095522 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0019 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 -0.002927530 -0.002231933 0.002041272 2 1 0.001404076 0.001296487 -0.000718925 3 1 0.000406455 0.000137645 -0.000279204 4 6 0.000870490 0.002784627 0.001251793 5 1 -0.000985558 -0.000645425 -0.000501141 6 6 0.001571196 -0.003699584 -0.004231359 7 1 -0.001383359 -0.000447976 -0.000100912 8 1 -0.000529032 -0.000878119 0.002374968 9 6 0.009392056 0.003555607 0.001633575 10 1 -0.002041499 -0.001433629 -0.005049521 11 1 -0.003588694 -0.000030215 0.001810369 12 6 -0.004090220 0.003071271 0.005580064 13 1 0.000697184 -0.000369180 -0.000094802 14 6 0.003002100 -0.000714010 -0.005234321 15 1 -0.001293192 -0.000207333 0.000564990 16 1 -0.000504472 -0.000188231 0.000953153 ------------------------------------------------------------------- Cartesian Forces: Max 0.009392056 RMS 0.002606993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003793136 RMS 0.001464947 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.54D-03 DEPred=-2.21D-03 R= 6.95D-01 TightC=F SS= 1.41D+00 RLast= 5.08D-01 DXNew= 3.7567D+00 1.5251D+00 Trust test= 6.95D-01 RLast= 5.08D-01 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00290 0.00685 0.01269 0.01431 Eigenvalues --- 0.02666 0.02684 0.02687 0.02782 0.03630 Eigenvalues --- 0.04356 0.04791 0.05242 0.09731 0.11123 Eigenvalues --- 0.13337 0.13482 0.15424 0.15960 0.15996 Eigenvalues --- 0.16004 0.16068 0.16197 0.21128 0.22004 Eigenvalues --- 0.22175 0.26164 0.28560 0.29807 0.36379 Eigenvalues --- 0.36934 0.37121 0.37203 0.37231 0.37234 Eigenvalues --- 0.37238 0.37271 0.37298 0.38988 0.49839 Eigenvalues --- 0.54188 0.61696 RFO step: Lambda=-1.40702766D-03 EMin= 2.34035488D-03 Quartic linear search produced a step of -0.03700. Iteration 1 RMS(Cart)= 0.06704607 RMS(Int)= 0.00195036 Iteration 2 RMS(Cart)= 0.00236413 RMS(Int)= 0.00020850 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00020849 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02997 -0.00162 0.00029 -0.00408 -0.00379 2.02618 R2 2.02956 -0.00025 -0.00002 -0.00067 -0.00069 2.02887 R3 2.48307 0.00145 -0.00013 0.00251 0.00238 2.48545 R4 2.03807 -0.00078 -0.00002 -0.00204 -0.00206 2.03602 R5 2.84954 0.00196 -0.00071 0.00766 0.00694 2.85648 R6 2.05756 -0.00114 0.00004 -0.00229 -0.00226 2.05530 R7 2.05980 -0.00252 -0.00013 -0.00518 -0.00531 2.05449 R8 2.93341 -0.00379 -0.00061 -0.01276 -0.01337 2.92004 R9 2.05554 -0.00350 -0.00012 -0.00863 -0.00875 2.04679 R10 2.06412 -0.00332 -0.00016 -0.00968 -0.00985 2.05427 R11 2.87429 -0.00086 -0.00031 -0.00355 -0.00386 2.87043 R12 2.03357 -0.00029 0.00000 -0.00072 -0.00072 2.03286 R13 2.48149 0.00364 -0.00011 0.00579 0.00568 2.48716 R14 2.03301 -0.00123 -0.00001 -0.00280 -0.00281 2.03020 R15 2.02892 -0.00031 0.00000 -0.00077 -0.00077 2.02816 A1 2.01913 0.00103 0.00054 0.00188 0.00237 2.02150 A2 2.14825 -0.00128 -0.00032 -0.00728 -0.00764 2.14061 A3 2.11580 0.00025 -0.00022 0.00545 0.00518 2.12098 A4 2.07404 0.00026 0.00068 -0.00062 0.00005 2.07409 A5 2.22746 -0.00212 -0.00120 -0.01253 -0.01373 2.21373 A6 1.98167 0.00186 0.00052 0.01316 0.01368 1.99535 A7 1.89398 -0.00016 0.00002 -0.00240 -0.00243 1.89155 A8 1.88719 0.00172 0.00063 0.01149 0.01210 1.89930 A9 2.03033 -0.00225 -0.00119 -0.01692 -0.01814 2.01219 A10 1.84793 -0.00008 -0.00046 0.00758 0.00710 1.85503 A11 1.88977 0.00076 -0.00007 0.00340 0.00326 1.89303 A12 1.90624 0.00017 0.00109 -0.00099 0.00014 1.90638 A13 1.89384 0.00191 0.00077 -0.00164 -0.00197 1.89187 A14 1.85835 0.00157 0.00002 0.03534 0.03531 1.89366 A15 2.00623 -0.00047 -0.00024 -0.01982 -0.02060 1.98564 A16 1.86040 -0.00020 0.00009 0.00506 0.00527 1.86567 A17 1.95619 -0.00330 -0.00008 -0.03707 -0.03766 1.91853 A18 1.88075 0.00074 -0.00056 0.02420 0.02383 1.90458 A19 2.02871 -0.00113 0.00005 -0.00261 -0.00287 2.02584 A20 2.17368 0.00225 -0.00026 0.00840 0.00783 2.18150 A21 2.08079 -0.00112 0.00021 -0.00598 -0.00608 2.07471 A22 2.13570 0.00051 -0.00017 0.00413 0.00388 2.13957 A23 2.13020 -0.00129 -0.00015 -0.00559 -0.00581 2.12439 A24 2.01718 0.00079 0.00033 0.00178 0.00203 2.01920 D1 -3.13940 -0.00042 -0.00069 -0.01113 -0.01183 3.13196 D2 -0.00397 -0.00044 -0.00083 -0.01043 -0.01126 -0.01523 D3 -0.00074 0.00020 -0.00011 0.00728 0.00717 0.00643 D4 3.13468 0.00018 -0.00025 0.00799 0.00774 -3.14076 D5 -2.21643 0.00082 -0.00350 0.08929 0.08577 -2.13066 D6 2.06992 0.00010 -0.00330 0.07571 0.07238 2.14230 D7 -0.08144 0.00010 -0.00439 0.07987 0.07553 -0.00591 D8 0.91926 0.00080 -0.00362 0.08992 0.08628 1.00555 D9 -1.07757 0.00008 -0.00342 0.07634 0.07289 -1.00468 D10 3.05426 0.00008 -0.00452 0.08050 0.07604 3.13030 D11 -1.00397 0.00252 -0.00172 0.08804 0.08636 -0.91762 D12 -3.00057 0.00105 -0.00221 0.06524 0.06298 -2.93759 D13 1.20156 -0.00069 -0.00138 0.02204 0.02071 1.22228 D14 1.13323 0.00133 -0.00256 0.07564 0.07310 1.20634 D15 -0.86336 -0.00013 -0.00304 0.05283 0.04972 -0.81364 D16 -2.94442 -0.00187 -0.00221 0.00963 0.00746 -2.93696 D17 3.13778 0.00174 -0.00256 0.08590 0.08335 -3.06206 D18 1.14118 0.00027 -0.00305 0.06309 0.05997 1.20115 D19 -0.93987 -0.00147 -0.00222 0.01990 0.01771 -0.92217 D20 -2.31351 0.00063 0.00510 -0.00019 0.00452 -2.30899 D21 0.83264 0.00149 0.00568 0.04655 0.05187 0.88450 D22 -0.14038 0.00008 0.00589 -0.04981 -0.04344 -0.18382 D23 3.00577 0.00094 0.00647 -0.00307 0.00391 3.00968 D24 1.90113 -0.00158 0.00561 -0.04965 -0.04418 1.85695 D25 -1.23591 -0.00072 0.00619 -0.00292 0.00317 -1.23274 D26 0.00234 -0.00105 -0.00076 -0.03874 -0.03947 -0.03713 D27 3.12693 -0.00026 -0.00010 -0.01521 -0.01528 3.11165 D28 -3.13457 -0.00016 -0.00016 0.00929 0.00909 -3.12548 D29 -0.00998 0.00062 0.00050 0.03282 0.03328 0.02330 Item Value Threshold Converged? Maximum Force 0.003793 0.000450 NO RMS Force 0.001465 0.000300 NO Maximum Displacement 0.269661 0.001800 NO RMS Displacement 0.067012 0.001200 NO Predicted change in Energy=-7.815888D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.019857 0.539550 0.861425 2 1 0 -2.234542 -0.505282 0.970378 3 1 0 -2.857218 1.202777 0.969296 4 6 0 -0.814065 0.992113 0.594744 5 1 0 -0.669339 2.054531 0.489186 6 6 0 0.443217 0.171839 0.417868 7 1 0 1.179019 0.511319 1.143310 8 1 0 0.863201 0.380703 -0.562931 9 6 0 0.263983 -1.354340 0.580190 10 1 0 -0.228686 -1.541929 1.526353 11 1 0 1.247866 -1.812742 0.639966 12 6 0 -0.519158 -2.002271 -0.548586 13 1 0 -1.305894 -2.673947 -0.253427 14 6 0 -0.267019 -1.843112 -1.830517 15 1 0 0.513676 -1.199149 -2.191098 16 1 0 -0.838725 -2.348765 -2.585065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072209 0.000000 3 H 1.073629 1.818019 0.000000 4 C 1.315244 2.097867 2.087856 0.000000 5 H 2.063402 3.038757 2.396415 1.077414 0.000000 6 C 2.529562 2.816763 3.501396 1.511585 2.188011 7 H 3.211396 3.565920 4.098732 2.122374 2.495156 8 H 3.219635 3.568195 4.106707 2.127734 2.501465 9 C 2.980241 2.667541 4.053658 2.582293 3.535502 10 H 2.825416 2.325339 3.840951 2.762595 3.768874 11 H 4.032410 3.734406 5.104266 3.481496 4.319052 12 C 3.271250 2.736927 4.247684 3.218774 4.190127 13 H 3.475515 2.657667 4.350937 3.794902 4.828580 14 C 3.999509 3.675044 4.881140 3.770895 4.553516 15 H 4.331254 4.246067 5.207713 3.784896 4.378342 16 H 4.649272 4.241216 5.414910 4.612294 5.372963 6 7 8 9 10 6 C 0.000000 7 H 1.087620 0.000000 8 H 1.087188 1.740132 0.000000 9 C 1.545217 2.152924 2.162444 0.000000 10 H 2.148766 2.518766 3.042012 1.083114 0.000000 11 H 2.152987 2.378941 2.531034 1.087075 1.743338 12 C 2.566506 3.473392 2.754939 1.518966 2.145148 13 H 3.407129 4.274528 3.759209 2.213773 2.368430 14 C 3.101564 4.059313 2.798130 2.516420 3.370572 15 H 2.948097 3.806134 2.295437 2.786839 3.806316 16 H 4.124855 5.113917 3.799418 3.496239 4.234016 11 12 13 14 15 11 H 0.000000 12 C 2.137978 0.000000 13 H 2.839280 1.075742 0.000000 14 C 2.898118 1.316151 2.063192 0.000000 15 H 2.988387 2.099904 3.039808 1.074334 0.000000 16 H 3.878403 2.090318 2.400110 1.073254 1.818190 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.782627 -1.072300 -0.215154 2 1 0 1.086625 -1.377550 -0.971485 3 1 0 2.594109 -1.749267 -0.025699 4 6 0 1.651996 0.050081 0.457946 5 1 0 2.383098 0.292286 1.211370 6 6 0 0.562442 1.084637 0.292248 7 1 0 1.028201 2.037744 0.052302 8 1 0 0.061140 1.222104 1.247118 9 6 0 -0.489802 0.767000 -0.793839 10 1 0 0.029002 0.553240 -1.720276 11 1 0 -1.088344 1.658115 -0.965282 12 6 0 -1.408692 -0.388557 -0.436643 13 1 0 -1.549963 -1.133565 -1.199681 14 6 0 -2.070316 -0.504680 0.695180 15 1 0 -1.985558 0.211898 1.491122 16 1 0 -2.727841 -1.332089 0.882078 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6788277 2.3535216 2.1094321 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 222.6043845176 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= 8.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\react gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999567 0.027840 0.009291 -0.002104 Ang= 3.37 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=4723438. 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) = -231.685719691 A.U. after 11 cycles NFock= 11 Conv=0.72D-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 -0.001145862 -0.000542356 -0.000050423 2 1 -0.000010205 0.000248512 -0.000054440 3 1 0.000583570 0.000408813 0.000334321 4 6 -0.000193425 0.000899595 0.000026468 5 1 0.000105772 -0.000365742 -0.000152673 6 6 0.001957613 -0.001632371 -0.000802470 7 1 -0.000244688 0.000589668 -0.000005027 8 1 -0.000445248 0.000446361 0.001234704 9 6 -0.000541873 0.003383661 0.000700300 10 1 0.000238534 -0.001336778 0.000023576 11 1 -0.000824632 0.000199023 -0.000364878 12 6 0.001690345 -0.002829503 -0.001045318 13 1 -0.000538071 0.000569974 -0.000036991 14 6 -0.000356612 0.000338922 -0.000597768 15 1 0.000095506 -0.000114779 0.000415855 16 1 -0.000370725 -0.000263001 0.000374766 ------------------------------------------------------------------- Cartesian Forces: Max 0.003383661 RMS 0.000928977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002722325 RMS 0.000686546 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 Update second derivatives using D2CorX and points 7 8 DE= -6.24D-04 DEPred=-7.82D-04 R= 7.99D-01 TightC=F SS= 1.41D+00 RLast= 2.88D-01 DXNew= 3.7567D+00 8.6287D-01 Trust test= 7.99D-01 RLast= 2.88D-01 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00317 0.00722 0.01270 0.01614 Eigenvalues --- 0.02667 0.02685 0.02688 0.02767 0.03971 Eigenvalues --- 0.04323 0.04662 0.05246 0.09386 0.10206 Eigenvalues --- 0.13133 0.13445 0.15365 0.15879 0.15983 Eigenvalues --- 0.16022 0.16066 0.16226 0.20826 0.21615 Eigenvalues --- 0.22219 0.26229 0.28821 0.29725 0.36501 Eigenvalues --- 0.36728 0.37112 0.37210 0.37222 0.37235 Eigenvalues --- 0.37237 0.37270 0.37355 0.38474 0.51166 Eigenvalues --- 0.54797 0.61083 RFO step: Lambda=-1.82419110D-04 EMin= 2.36264412D-03 Quartic linear search produced a step of -0.12200. Iteration 1 RMS(Cart)= 0.01486600 RMS(Int)= 0.00012549 Iteration 2 RMS(Cart)= 0.00019658 RMS(Int)= 0.00003939 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02618 -0.00025 0.00046 -0.00101 -0.00055 2.02563 R2 2.02887 -0.00017 0.00008 -0.00056 -0.00047 2.02839 R3 2.48545 0.00053 -0.00029 0.00152 0.00123 2.48668 R4 2.03602 -0.00033 0.00025 -0.00117 -0.00092 2.03510 R5 2.85648 0.00091 -0.00085 0.00366 0.00282 2.85930 R6 2.05530 0.00002 0.00028 -0.00077 -0.00049 2.05481 R7 2.05449 -0.00120 0.00065 -0.00446 -0.00381 2.05068 R8 2.92004 0.00007 0.00163 -0.00312 -0.00149 2.91855 R9 2.04679 0.00014 0.00107 -0.00167 -0.00060 2.04619 R10 2.05427 -0.00085 0.00120 -0.00256 -0.00135 2.05292 R11 2.87043 0.00137 0.00047 0.00349 0.00397 2.87440 R12 2.03286 0.00003 0.00009 -0.00007 0.00002 2.03288 R13 2.48716 -0.00031 -0.00069 0.00115 0.00046 2.48762 R14 2.03020 -0.00014 0.00034 -0.00105 -0.00071 2.02949 R15 2.02816 0.00006 0.00009 -0.00009 0.00000 2.02816 A1 2.02150 0.00038 -0.00029 0.00323 0.00295 2.02444 A2 2.14061 0.00049 0.00093 0.00013 0.00106 2.14167 A3 2.12098 -0.00086 -0.00063 -0.00331 -0.00394 2.11704 A4 2.07409 -0.00058 -0.00001 -0.00046 -0.00047 2.07362 A5 2.21373 0.00153 0.00167 0.00077 0.00245 2.21618 A6 1.99535 -0.00096 -0.00167 -0.00033 -0.00200 1.99335 A7 1.89155 -0.00103 0.00030 -0.00571 -0.00541 1.88614 A8 1.89930 -0.00072 -0.00148 -0.00070 -0.00219 1.89711 A9 2.01219 0.00155 0.00221 -0.00038 0.00183 2.01403 A10 1.85503 0.00002 -0.00087 0.00016 -0.00072 1.85431 A11 1.89303 0.00002 -0.00040 0.00220 0.00181 1.89484 A12 1.90638 0.00005 -0.00002 0.00440 0.00438 1.91076 A13 1.89187 0.00024 0.00024 0.00932 0.00970 1.90157 A14 1.89366 -0.00078 -0.00431 0.00174 -0.00252 1.89114 A15 1.98564 0.00272 0.00251 0.01113 0.01368 1.99932 A16 1.86567 0.00010 -0.00064 -0.00745 -0.00815 1.85752 A17 1.91853 -0.00122 0.00459 -0.01281 -0.00828 1.91025 A18 1.90458 -0.00119 -0.00291 -0.00287 -0.00582 1.89876 A19 2.02584 -0.00044 0.00035 -0.00295 -0.00269 2.02315 A20 2.18150 0.00100 -0.00096 0.00689 0.00584 2.18734 A21 2.07471 -0.00054 0.00074 -0.00286 -0.00221 2.07250 A22 2.13957 -0.00013 -0.00047 0.00046 -0.00001 2.13957 A23 2.12439 -0.00053 0.00071 -0.00485 -0.00413 2.12026 A24 2.01920 0.00066 -0.00025 0.00437 0.00413 2.02333 D1 3.13196 0.00003 0.00144 -0.00427 -0.00283 3.12913 D2 -0.01523 -0.00011 0.00137 -0.00840 -0.00702 -0.02225 D3 0.00643 -0.00033 -0.00087 -0.00863 -0.00951 -0.00308 D4 -3.14076 -0.00047 -0.00094 -0.01276 -0.01370 3.12872 D5 -2.13066 -0.00027 -0.01046 0.02888 0.01843 -2.11224 D6 2.14230 0.00063 -0.00883 0.03211 0.02327 2.16557 D7 -0.00591 0.00003 -0.00921 0.02713 0.01791 0.01200 D8 1.00555 -0.00041 -0.01053 0.02492 0.01440 1.01995 D9 -1.00468 0.00050 -0.00889 0.02814 0.01925 -0.98543 D10 3.13030 -0.00010 -0.00928 0.02317 0.01389 -3.13900 D11 -0.91762 0.00001 -0.01054 -0.00946 -0.02004 -0.93765 D12 -2.93759 0.00018 -0.00768 -0.00655 -0.01421 -2.95180 D13 1.22228 0.00046 -0.00253 -0.01154 -0.01403 1.20824 D14 1.20634 -0.00024 -0.00892 -0.01547 -0.02444 1.18190 D15 -0.81364 -0.00008 -0.00607 -0.01256 -0.01861 -0.83225 D16 -2.93696 0.00021 -0.00091 -0.01755 -0.01843 -2.95539 D17 -3.06206 -0.00019 -0.01017 -0.01173 -0.02194 -3.08400 D18 1.20115 -0.00002 -0.00732 -0.00882 -0.01612 1.18503 D19 -0.92217 0.00026 -0.00216 -0.01381 -0.01594 -0.93810 D20 -2.30899 -0.00006 -0.00055 0.03141 0.03092 -2.27808 D21 0.88450 -0.00049 -0.00633 0.00691 0.00064 0.88514 D22 -0.18382 0.00125 0.00530 0.04177 0.04695 -0.13687 D23 3.00968 0.00082 -0.00048 0.01727 0.01667 3.02635 D24 1.85695 -0.00003 0.00539 0.02376 0.02920 1.88615 D25 -1.23274 -0.00046 -0.00039 -0.00074 -0.00108 -1.23382 D26 -0.03713 0.00036 0.00481 0.01042 0.01523 -0.02190 D27 3.11165 0.00025 0.00186 0.01416 0.01602 3.12767 D28 -3.12548 -0.00009 -0.00111 -0.01472 -0.01583 -3.14131 D29 0.02330 -0.00020 -0.00406 -0.01098 -0.01504 0.00826 Item Value Threshold Converged? Maximum Force 0.002722 0.000450 NO RMS Force 0.000687 0.000300 NO Maximum Displacement 0.045828 0.001800 NO RMS Displacement 0.014809 0.001200 NO Predicted change in Energy=-1.048078D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.023404 0.542111 0.858965 2 1 0 -2.239607 -0.502021 0.968758 3 1 0 -2.856880 1.209292 0.969994 4 6 0 -0.816437 0.994286 0.593743 5 1 0 -0.672285 2.055959 0.484899 6 6 0 0.445646 0.176453 0.427335 7 1 0 1.166750 0.514720 1.167561 8 1 0 0.878980 0.398916 -0.542370 9 6 0 0.269447 -1.350813 0.574544 10 1 0 -0.216502 -1.559287 1.519447 11 1 0 1.254728 -1.805166 0.628943 12 6 0 -0.511817 -2.008478 -0.552727 13 1 0 -1.310570 -2.663148 -0.251650 14 6 0 -0.269586 -1.854584 -1.837458 15 1 0 0.511999 -1.217101 -2.206420 16 1 0 -0.854004 -2.359844 -2.582471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071919 0.000000 3 H 1.073378 1.819236 0.000000 4 C 1.315893 2.098806 2.085953 0.000000 5 H 2.063295 3.038730 2.392618 1.076929 0.000000 6 C 2.533025 2.822065 3.502558 1.513075 2.187607 7 H 3.205162 3.560414 4.087917 2.119500 2.494693 8 H 3.226155 3.580612 4.111035 2.125949 2.491484 9 C 2.986841 2.677910 4.060104 2.584377 3.535674 10 H 2.849035 2.348196 3.865039 2.781652 3.787879 11 H 4.038411 3.744868 5.109657 3.482513 4.317686 12 C 3.283789 2.751288 4.262868 3.228588 4.197864 13 H 3.466306 2.650089 4.345029 3.786249 4.818701 14 C 4.011324 3.685818 4.895223 3.784950 4.565945 15 H 4.349676 4.261975 5.227460 3.807347 4.399846 16 H 4.651056 4.240593 5.419433 4.619517 5.379693 6 7 8 9 10 6 C 0.000000 7 H 1.087358 0.000000 8 H 1.085172 1.737839 0.000000 9 C 1.544429 2.153378 2.163465 0.000000 10 H 2.154981 2.517680 3.047250 1.082797 0.000000 11 H 2.149901 2.383216 2.524112 1.086358 1.737231 12 C 2.578989 3.484753 2.780283 1.521065 2.140769 13 H 3.407147 4.272016 3.775564 2.213882 2.356328 14 C 3.125054 4.087395 2.841605 2.522320 3.370287 15 H 2.980447 3.848591 2.348457 2.794722 3.811810 16 H 4.144976 5.138998 3.843957 3.499576 4.227651 11 12 13 14 15 11 H 0.000000 12 C 2.135032 0.000000 13 H 2.844702 1.075754 0.000000 14 C 2.899847 1.316394 2.062089 0.000000 15 H 2.989440 2.099804 3.038739 1.073961 0.000000 16 H 3.881701 2.088160 2.394405 1.073255 1.820230 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.783228 -1.078694 -0.219989 2 1 0 1.087580 -1.379510 -0.978008 3 1 0 2.597266 -1.753198 -0.034173 4 6 0 1.655439 0.041730 0.458168 5 1 0 2.385235 0.276738 1.214437 6 6 0 0.574267 1.087285 0.293008 7 1 0 1.053134 2.031073 0.043409 8 1 0 0.086988 1.238106 1.250823 9 6 0 -0.489421 0.775968 -0.782589 10 1 0 0.009479 0.569690 -1.721204 11 1 0 -1.086521 1.669427 -0.941887 12 6 0 -1.417670 -0.378683 -0.437955 13 1 0 -1.540975 -1.126747 -1.201133 14 6 0 -2.081754 -0.510566 0.690979 15 1 0 -2.005067 0.199028 1.493467 16 1 0 -2.731660 -1.346853 0.864538 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6660012 2.3417555 2.0935876 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 222.2735412046 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= 8.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\react gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003038 -0.000212 0.001331 Ang= -0.38 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=4723438. 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) = -231.685799601 A.U. after 10 cycles NFock= 10 Conv=0.48D-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 0.000287205 0.000159070 0.000074934 2 1 -0.000014839 0.000047742 0.000088705 3 1 0.000065077 0.000156782 -0.000095526 4 6 -0.000482982 -0.000169690 0.000204169 5 1 0.000121986 0.000041513 0.000072718 6 6 -0.000917353 -0.001128021 -0.000375823 7 1 0.000138672 0.000041852 0.000173860 8 1 0.000118733 0.000001166 -0.000346557 9 6 0.000470502 -0.000026200 0.000322174 10 1 -0.000188223 0.000143343 0.000478058 11 1 0.000131979 0.000223533 -0.000425877 12 6 -0.000201330 0.000935437 -0.000998032 13 1 0.000179403 -0.000205723 0.000082011 14 6 -0.000081729 -0.000074730 0.000529391 15 1 0.000351997 0.000022093 0.000192716 16 1 0.000020903 -0.000168166 0.000023076 ------------------------------------------------------------------- Cartesian Forces: Max 0.001128021 RMS 0.000361227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001129995 RMS 0.000337127 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 7 8 9 DE= -7.99D-05 DEPred=-1.05D-04 R= 7.62D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 3.7567D+00 3.1925D-01 Trust test= 7.62D-01 RLast= 1.06D-01 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00218 0.00315 0.00708 0.01265 0.01815 Eigenvalues --- 0.02648 0.02681 0.02720 0.02825 0.04012 Eigenvalues --- 0.04489 0.04917 0.05262 0.09614 0.10056 Eigenvalues --- 0.13173 0.13549 0.15285 0.15746 0.16006 Eigenvalues --- 0.16034 0.16063 0.16100 0.20739 0.21969 Eigenvalues --- 0.23380 0.27030 0.28821 0.30932 0.36510 Eigenvalues --- 0.37013 0.37130 0.37202 0.37232 0.37236 Eigenvalues --- 0.37237 0.37272 0.37389 0.38596 0.49041 Eigenvalues --- 0.54333 0.61419 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.60263398D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81822 0.18178 Iteration 1 RMS(Cart)= 0.01514155 RMS(Int)= 0.00007893 Iteration 2 RMS(Cart)= 0.00011454 RMS(Int)= 0.00000640 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02563 -0.00003 0.00010 0.00059 0.00069 2.02632 R2 2.02839 0.00004 0.00009 -0.00010 -0.00002 2.02837 R3 2.48668 -0.00042 -0.00022 -0.00062 -0.00085 2.48583 R4 2.03510 0.00005 0.00017 -0.00014 0.00003 2.03513 R5 2.85930 0.00018 -0.00051 -0.00012 -0.00063 2.85866 R6 2.05481 0.00022 0.00009 0.00057 0.00066 2.05547 R7 2.05068 0.00036 0.00069 -0.00054 0.00015 2.05083 R8 2.91855 -0.00090 0.00027 -0.00417 -0.00390 2.91465 R9 2.04619 0.00047 0.00011 0.00094 0.00105 2.04724 R10 2.05292 0.00000 0.00025 -0.00002 0.00022 2.05314 R11 2.87440 -0.00023 -0.00072 0.00016 -0.00056 2.87384 R12 2.03288 0.00001 0.00000 0.00015 0.00014 2.03302 R13 2.48762 -0.00070 -0.00008 -0.00141 -0.00149 2.48613 R14 2.02949 0.00020 0.00013 0.00030 0.00043 2.02992 R15 2.02816 0.00005 0.00000 0.00014 0.00014 2.02830 A1 2.02444 0.00009 -0.00054 0.00104 0.00050 2.02494 A2 2.14167 0.00017 -0.00019 0.00089 0.00070 2.14236 A3 2.11704 -0.00027 0.00072 -0.00191 -0.00120 2.11585 A4 2.07362 -0.00026 0.00009 0.00071 0.00080 2.07442 A5 2.21618 0.00073 -0.00044 0.00047 0.00002 2.21620 A6 1.99335 -0.00046 0.00036 -0.00122 -0.00085 1.99249 A7 1.88614 -0.00049 0.00098 -0.00134 -0.00036 1.88578 A8 1.89711 -0.00017 0.00040 -0.00045 -0.00005 1.89706 A9 2.01403 0.00113 -0.00033 0.00080 0.00046 2.01449 A10 1.85431 0.00017 0.00013 -0.00094 -0.00080 1.85350 A11 1.89484 -0.00028 -0.00033 0.00057 0.00024 1.89509 A12 1.91076 -0.00042 -0.00080 0.00118 0.00038 1.91115 A13 1.90157 0.00000 -0.00176 0.00291 0.00115 1.90272 A14 1.89114 0.00009 0.00046 -0.00176 -0.00132 1.88982 A15 1.99932 -0.00072 -0.00249 -0.00230 -0.00479 1.99453 A16 1.85752 0.00010 0.00148 0.00189 0.00338 1.86090 A17 1.91025 0.00061 0.00151 0.00164 0.00318 1.91342 A18 1.89876 -0.00003 0.00106 -0.00213 -0.00108 1.89768 A19 2.02315 0.00024 0.00049 -0.00060 -0.00009 2.02306 A20 2.18734 -0.00063 -0.00106 -0.00006 -0.00110 2.18624 A21 2.07250 0.00039 0.00040 0.00061 0.00103 2.07353 A22 2.13957 -0.00032 0.00000 -0.00117 -0.00118 2.13839 A23 2.12026 0.00008 0.00075 -0.00090 -0.00016 2.12010 A24 2.02333 0.00024 -0.00075 0.00213 0.00137 2.02470 D1 3.12913 0.00011 0.00051 0.00139 0.00191 3.13104 D2 -0.02225 0.00003 0.00128 -0.00277 -0.00150 -0.02375 D3 -0.00308 0.00010 0.00173 -0.00027 0.00146 -0.00162 D4 3.12872 0.00002 0.00249 -0.00443 -0.00194 3.12678 D5 -2.11224 0.00003 -0.00335 0.01684 0.01349 -2.09875 D6 2.16557 0.00018 -0.00423 0.01887 0.01464 2.18022 D7 0.01200 0.00006 -0.00326 0.01710 0.01385 0.02585 D8 1.01995 -0.00004 -0.00262 0.01285 0.01023 1.03018 D9 -0.98543 0.00010 -0.00350 0.01488 0.01139 -0.97404 D10 -3.13900 -0.00002 -0.00252 0.01311 0.01059 -3.12841 D11 -0.93765 0.00020 0.00364 0.00031 0.00396 -0.93369 D12 -2.95180 0.00004 0.00258 -0.00252 0.00006 -2.95174 D13 1.20824 0.00050 0.00255 0.00307 0.00561 1.21385 D14 1.18190 0.00012 0.00444 -0.00045 0.00400 1.18590 D15 -0.83225 -0.00005 0.00338 -0.00328 0.00010 -0.83215 D16 -2.95539 0.00041 0.00335 0.00230 0.00565 -2.94974 D17 -3.08400 -0.00006 0.00399 -0.00061 0.00339 -3.08062 D18 1.18503 -0.00022 0.00293 -0.00344 -0.00051 1.18452 D19 -0.93810 0.00024 0.00290 0.00214 0.00503 -0.93307 D20 -2.27808 -0.00016 -0.00562 0.01418 0.00856 -2.26951 D21 0.88514 0.00013 -0.00012 0.01633 0.01621 0.90135 D22 -0.13687 -0.00020 -0.00854 0.01762 0.00909 -0.12778 D23 3.02635 0.00010 -0.00303 0.01976 0.01674 3.04309 D24 1.88615 0.00023 -0.00531 0.01959 0.01428 1.90043 D25 -1.23382 0.00053 0.00020 0.02174 0.02192 -1.21189 D26 -0.02190 0.00003 -0.00277 0.00358 0.00081 -0.02110 D27 3.12767 -0.00028 -0.00291 -0.00436 -0.00728 3.12039 D28 -3.14131 0.00034 0.00288 0.00579 0.00867 -3.13264 D29 0.00826 0.00003 0.00273 -0.00215 0.00058 0.00884 Item Value Threshold Converged? Maximum Force 0.001130 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.058905 0.001800 NO RMS Displacement 0.015114 0.001200 NO Predicted change in Energy=-2.343397D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.023968 0.544681 0.876049 2 1 0 -2.239389 -0.498409 0.999929 3 1 0 -2.855529 1.213901 0.989072 4 6 0 -0.820568 0.993997 0.592609 5 1 0 -0.676784 2.054469 0.472055 6 6 0 0.439957 0.175022 0.423088 7 1 0 1.163745 0.513877 1.160936 8 1 0 0.870958 0.396899 -0.547883 9 6 0 0.263722 -1.350005 0.571843 10 1 0 -0.223230 -1.558587 1.516841 11 1 0 1.249660 -1.803536 0.623496 12 6 0 -0.515367 -2.002717 -0.559408 13 1 0 -1.321869 -2.649906 -0.262573 14 6 0 -0.257029 -1.858901 -1.841356 15 1 0 0.538569 -1.234684 -2.203648 16 1 0 -0.836420 -2.364805 -2.589958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072282 0.000000 3 H 1.073369 1.819822 0.000000 4 C 1.315445 2.099104 2.084852 0.000000 5 H 2.063390 3.039338 2.391817 1.076944 0.000000 6 C 2.532341 2.822260 3.501405 1.512740 2.186740 7 H 3.200566 3.554147 4.083397 2.119199 2.497104 8 H 3.229554 3.587695 4.112958 2.125678 2.486628 9 C 2.985951 2.678440 4.059239 2.582724 3.533406 10 H 2.842008 2.335824 3.859304 2.779695 3.788333 11 H 4.036650 3.744131 5.107948 3.480371 4.314895 12 C 3.290236 2.768885 4.268580 3.224994 4.189360 13 H 3.463349 2.657949 4.341397 3.776330 4.804889 14 C 4.035291 3.722041 4.919922 3.792201 4.565362 15 H 4.383751 4.303726 5.263927 3.825353 4.410782 16 H 4.678524 4.282411 5.449164 4.627152 5.378791 6 7 8 9 10 6 C 0.000000 7 H 1.087709 0.000000 8 H 1.085253 1.737662 0.000000 9 C 1.542367 2.152006 2.161989 0.000000 10 H 2.154418 2.519022 3.047008 1.083352 0.000000 11 H 2.147201 2.380467 2.521400 1.086476 1.739962 12 C 2.573032 3.480265 2.771316 1.520770 2.143223 13 H 3.399174 4.267807 3.764693 2.213615 2.358877 14 C 3.122553 4.081964 2.834442 2.520651 3.371768 15 H 2.982740 3.843011 2.348213 2.791449 3.811468 16 H 4.142259 5.133875 3.835651 3.498159 4.229869 11 12 13 14 15 11 H 0.000000 12 C 2.134070 0.000000 13 H 2.848547 1.075829 0.000000 14 C 2.889407 1.315603 2.062069 0.000000 15 H 2.970183 2.098615 3.038397 1.074188 0.000000 16 H 3.872085 2.087419 2.394507 1.073331 1.821265 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.799658 -1.069574 -0.207488 2 1 0 1.117439 -1.379023 -0.974696 3 1 0 2.617416 -1.735577 -0.007902 4 6 0 1.652868 0.051056 0.465592 5 1 0 2.370582 0.295861 1.230292 6 6 0 0.566474 1.087499 0.281433 7 1 0 1.041459 2.031321 0.023173 8 1 0 0.073328 1.247661 1.234811 9 6 0 -0.488023 0.757355 -0.794642 10 1 0 0.016590 0.538470 -1.727972 11 1 0 -1.088706 1.646102 -0.967092 12 6 0 -1.412694 -0.394098 -0.431489 13 1 0 -1.523781 -1.161140 -1.177622 14 6 0 -2.092744 -0.497430 0.689969 15 1 0 -2.033227 0.237396 1.471230 16 1 0 -2.744336 -1.329916 0.875527 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7061093 2.3297662 2.0900213 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 222.2938865160 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= 8.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\react gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.007135 0.001975 -0.001800 Ang= 0.87 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=4723423. 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) = -231.685831315 A.U. after 10 cycles NFock= 10 Conv=0.50D-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 -0.000326545 -0.000043096 0.000091263 2 1 0.000020143 0.000286290 0.000031463 3 1 -0.000047768 0.000036355 -0.000073740 4 6 0.000183334 0.000050417 0.000274735 5 1 -0.000031666 0.000036931 0.000032057 6 6 -0.000330568 0.000027391 -0.000004047 7 1 -0.000002093 0.000128856 0.000089220 8 1 0.000027043 -0.000096288 -0.000293542 9 6 0.000559334 -0.000289816 -0.000023066 10 1 0.000137845 -0.000027449 -0.000007628 11 1 -0.000109909 0.000078960 -0.000065572 12 6 -0.000479225 -0.000180199 0.000392302 13 1 -0.000053239 0.000100377 -0.000090138 14 6 0.000425398 -0.000331563 -0.000381417 15 1 0.000058560 0.000087358 0.000053150 16 1 -0.000030642 0.000135477 -0.000025039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000559334 RMS 0.000199064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000991909 RMS 0.000240657 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 7 8 9 10 DE= -3.17D-05 DEPred=-2.34D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 5.17D-02 DXNew= 3.7567D+00 1.5504D-01 Trust test= 1.35D+00 RLast= 5.17D-02 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00130 0.00310 0.00619 0.01287 0.01757 Eigenvalues --- 0.02678 0.02711 0.02760 0.02941 0.03982 Eigenvalues --- 0.04553 0.05183 0.05375 0.09593 0.10007 Eigenvalues --- 0.13156 0.13563 0.15296 0.15894 0.16004 Eigenvalues --- 0.16048 0.16069 0.16230 0.21246 0.22004 Eigenvalues --- 0.23311 0.25837 0.28873 0.30445 0.36580 Eigenvalues --- 0.36963 0.37117 0.37199 0.37231 0.37237 Eigenvalues --- 0.37244 0.37277 0.37379 0.38552 0.46108 Eigenvalues --- 0.54363 0.66395 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-9.38116147D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.54757 -0.54398 -0.00360 Iteration 1 RMS(Cart)= 0.04688265 RMS(Int)= 0.00113637 Iteration 2 RMS(Cart)= 0.00157806 RMS(Int)= 0.00000606 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000599 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02632 -0.00028 0.00037 0.00010 0.00048 2.02680 R2 2.02837 0.00005 -0.00001 0.00002 0.00001 2.02838 R3 2.48583 0.00024 -0.00046 0.00000 -0.00045 2.48538 R4 2.03513 0.00003 0.00001 -0.00011 -0.00010 2.03503 R5 2.85866 0.00041 -0.00034 0.00128 0.00094 2.85960 R6 2.05547 0.00010 0.00036 0.00114 0.00150 2.05698 R7 2.05083 0.00025 0.00007 -0.00023 -0.00016 2.05067 R8 2.91465 0.00035 -0.00214 -0.00484 -0.00698 2.90767 R9 2.04724 -0.00006 0.00057 0.00053 0.00110 2.04834 R10 2.05314 -0.00014 0.00012 -0.00001 0.00011 2.05325 R11 2.87384 0.00016 -0.00029 0.00100 0.00071 2.87454 R12 2.03302 -0.00005 0.00008 0.00008 0.00015 2.03318 R13 2.48613 0.00042 -0.00082 -0.00034 -0.00116 2.48498 R14 2.02992 0.00008 0.00023 0.00061 0.00084 2.03076 R15 2.02830 -0.00003 0.00008 0.00001 0.00009 2.02839 A1 2.02494 -0.00002 0.00028 0.00070 0.00098 2.02593 A2 2.14236 0.00008 0.00039 0.00106 0.00145 2.14381 A3 2.11585 -0.00005 -0.00067 -0.00177 -0.00244 2.11341 A4 2.07442 -0.00039 0.00044 -0.00002 0.00041 2.07483 A5 2.21620 0.00070 0.00002 0.00169 0.00171 2.21792 A6 1.99249 -0.00030 -0.00047 -0.00167 -0.00214 1.99035 A7 1.88578 -0.00049 -0.00022 -0.00259 -0.00281 1.88297 A8 1.89706 -0.00015 -0.00004 -0.00119 -0.00123 1.89583 A9 2.01449 0.00099 0.00026 0.00246 0.00272 2.01721 A10 1.85350 0.00018 -0.00044 -0.00009 -0.00054 1.85297 A11 1.89509 -0.00014 0.00014 0.00229 0.00243 1.89752 A12 1.91115 -0.00044 0.00023 -0.00108 -0.00085 1.91030 A13 1.90272 -0.00009 0.00066 0.00234 0.00301 1.90573 A14 1.88982 0.00010 -0.00073 0.00132 0.00056 1.89038 A15 1.99453 -0.00004 -0.00257 -0.00630 -0.00889 1.98564 A16 1.86090 -0.00002 0.00182 0.00226 0.00407 1.86497 A17 1.91342 0.00018 0.00171 0.00106 0.00278 1.91620 A18 1.89768 -0.00013 -0.00061 -0.00012 -0.00076 1.89692 A19 2.02306 0.00037 -0.00006 0.00114 0.00108 2.02413 A20 2.18624 -0.00058 -0.00058 -0.00273 -0.00332 2.18292 A21 2.07353 0.00021 0.00056 0.00157 0.00211 2.07564 A22 2.13839 -0.00015 -0.00065 -0.00213 -0.00278 2.13561 A23 2.12010 0.00013 -0.00010 -0.00039 -0.00051 2.11959 A24 2.02470 0.00002 0.00076 0.00252 0.00328 2.02797 D1 3.13104 0.00004 0.00103 -0.00004 0.00100 3.13204 D2 -0.02375 0.00005 -0.00084 0.00026 -0.00058 -0.02433 D3 -0.00162 0.00006 0.00077 0.00062 0.00139 -0.00023 D4 3.12678 0.00007 -0.00111 0.00092 -0.00019 3.12659 D5 -2.09875 -0.00008 0.00745 0.01461 0.02206 -2.07668 D6 2.18022 0.00006 0.00810 0.01669 0.02479 2.20501 D7 0.02585 0.00004 0.00765 0.01728 0.02492 0.05077 D8 1.03018 -0.00006 0.00565 0.01491 0.02056 1.05074 D9 -0.97404 0.00007 0.00630 0.01698 0.02329 -0.95076 D10 -3.12841 0.00006 0.00585 0.01758 0.02342 -3.10499 D11 -0.93369 0.00011 0.00210 -0.00251 -0.00041 -0.93410 D12 -2.95174 0.00013 -0.00002 -0.00714 -0.00716 -2.95890 D13 1.21385 0.00025 0.00302 -0.00378 -0.00077 1.21308 D14 1.18590 0.00004 0.00210 -0.00245 -0.00034 1.18555 D15 -0.83215 0.00006 -0.00001 -0.00708 -0.00709 -0.83924 D16 -2.94974 0.00019 0.00303 -0.00372 -0.00070 -2.95044 D17 -3.08062 -0.00006 0.00177 -0.00188 -0.00010 -3.08071 D18 1.18452 -0.00005 -0.00034 -0.00651 -0.00684 1.17768 D19 -0.93307 0.00008 0.00270 -0.00315 -0.00046 -0.93353 D20 -2.26951 0.00012 0.00480 0.07477 0.07958 -2.18993 D21 0.90135 0.00018 0.00888 0.07566 0.08454 0.98589 D22 -0.12778 0.00012 0.00515 0.07415 0.07930 -0.04848 D23 3.04309 0.00018 0.00922 0.07504 0.08426 3.12734 D24 1.90043 0.00011 0.00792 0.07737 0.08529 1.98572 D25 -1.21189 0.00017 0.01200 0.07825 0.09025 -1.12164 D26 -0.02110 -0.00005 0.00050 0.00135 0.00185 -0.01925 D27 3.12039 0.00008 -0.00393 0.00212 -0.00181 3.11858 D28 -3.13264 0.00000 0.00469 0.00227 0.00696 -3.12568 D29 0.00884 0.00014 0.00027 0.00303 0.00330 0.01215 Item Value Threshold Converged? Maximum Force 0.000992 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.175670 0.001800 NO RMS Displacement 0.046658 0.001200 NO Predicted change in Energy=-4.126097D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.029316 0.546883 0.915659 2 1 0 -2.240651 -0.494748 1.059445 3 1 0 -2.858904 1.217483 1.034848 4 6 0 -0.833447 0.995092 0.601381 5 1 0 -0.694624 2.054031 0.463293 6 6 0 0.427675 0.179025 0.418372 7 1 0 1.155426 0.519010 1.152968 8 1 0 0.850595 0.408141 -0.554376 9 6 0 0.259501 -1.344030 0.558145 10 1 0 -0.219673 -1.564157 1.505168 11 1 0 1.247509 -1.794813 0.592688 12 6 0 -0.527245 -1.980753 -0.577414 13 1 0 -1.378874 -2.570967 -0.287656 14 6 0 -0.220626 -1.889952 -1.852931 15 1 0 0.625831 -1.327645 -2.202434 16 1 0 -0.806715 -2.381306 -2.606065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072535 0.000000 3 H 1.073372 1.820598 0.000000 4 C 1.315205 2.099921 2.083225 0.000000 5 H 2.063379 3.040045 2.389686 1.076891 0.000000 6 C 2.533657 2.825758 3.501434 1.513237 2.185685 7 H 3.193693 3.545390 4.076354 2.118140 2.500925 8 H 3.236378 3.602142 4.115951 2.125155 2.476350 9 C 2.990326 2.687628 4.063625 2.582227 3.530746 10 H 2.842326 2.329519 3.863193 2.782679 3.795045 11 H 4.040474 3.751705 5.111953 3.480520 4.313030 12 C 3.297639 2.797012 4.273727 3.215426 4.170200 13 H 3.404707 2.620693 4.276899 3.715461 4.735265 14 C 4.107872 3.809072 4.995592 3.837014 4.598323 15 H 4.504016 4.421571 5.394539 3.922496 4.503936 16 H 4.740420 4.364772 5.515343 4.657089 5.394973 6 7 8 9 10 6 C 0.000000 7 H 1.088505 0.000000 8 H 1.085170 1.737883 0.000000 9 C 1.538673 2.151142 2.158054 0.000000 10 H 2.153804 2.520819 3.045842 1.083936 0.000000 11 H 2.144423 2.382471 2.515214 1.086535 1.743114 12 C 2.562831 3.474826 2.757859 1.521144 2.145996 13 H 3.365197 4.248062 3.730517 2.214730 2.360430 14 C 3.140028 4.090483 2.848683 2.518301 3.373866 15 H 3.029512 3.866436 2.404073 2.784827 3.810135 16 H 4.150449 5.137330 3.838895 3.496424 4.232563 11 12 13 14 15 11 H 0.000000 12 C 2.133884 0.000000 13 H 2.876683 1.075911 0.000000 14 C 2.854037 1.314992 2.062863 0.000000 15 H 2.901282 2.096860 3.038266 1.074631 0.000000 16 H 3.846535 2.086617 2.395486 1.073377 1.823542 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.836477 -1.053903 -0.171839 2 1 0 1.178553 -1.390141 -0.949278 3 1 0 2.661160 -1.700367 0.060777 4 6 0 1.654857 0.075542 0.477108 5 1 0 2.350407 0.347187 1.253067 6 6 0 0.556574 1.091549 0.250416 7 1 0 1.024741 2.031875 -0.034979 8 1 0 0.056234 1.277634 1.195205 9 6 0 -0.486464 0.715426 -0.816410 10 1 0 0.022493 0.470620 -1.741587 11 1 0 -1.100602 1.589162 -1.016351 12 6 0 -1.393950 -0.434971 -0.407835 13 1 0 -1.435534 -1.267041 -1.088653 14 6 0 -2.139215 -0.461516 0.675253 15 1 0 -2.151599 0.345399 1.384876 16 1 0 -2.775521 -1.297091 0.896765 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8140965 2.2949104 2.0648902 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 222.1056054223 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= 8.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\react gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999800 0.018901 0.005339 -0.003749 Ang= 2.29 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=4723465. 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) = -231.685927000 A.U. after 11 cycles NFock= 11 Conv=0.30D-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 -0.000630554 -0.000072318 -0.000070029 2 1 0.000071511 0.000438145 0.000085850 3 1 -0.000214482 -0.000179593 0.000042747 4 6 0.000964282 -0.000166516 0.000032346 5 1 -0.000198467 0.000089314 0.000095497 6 6 0.000193203 0.002622004 0.000855091 7 1 -0.000174717 -0.000024148 -0.000139398 8 1 -0.000082210 -0.000271053 -0.000485422 9 6 0.000313110 -0.001788391 -0.000664122 10 1 0.000529311 -0.000115367 -0.000460183 11 1 -0.000360940 0.000237175 0.000286224 12 6 -0.000882966 -0.001422399 0.002054148 13 1 -0.000259632 0.000580915 -0.000471201 14 6 0.000708446 -0.000367354 -0.000802953 15 1 -0.000079461 0.000004007 -0.000154355 16 1 0.000103566 0.000435579 -0.000204239 ------------------------------------------------------------------- Cartesian Forces: Max 0.002622004 RMS 0.000698682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002365451 RMS 0.000441033 Search for a local minimum. Step number 11 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 7 8 9 10 11 DE= -9.57D-05 DEPred=-4.13D-05 R= 2.32D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 3.7567D+00 6.4334D-01 Trust test= 2.32D+00 RLast= 2.14D-01 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- -0.00355 0.00166 0.00539 0.01185 0.01698 Eigenvalues --- 0.02162 0.02611 0.02712 0.02820 0.03699 Eigenvalues --- 0.03932 0.04707 0.05254 0.09244 0.09612 Eigenvalues --- 0.12630 0.13145 0.13866 0.15272 0.15872 Eigenvalues --- 0.16000 0.16047 0.16073 0.18583 0.21612 Eigenvalues --- 0.22508 0.25098 0.28084 0.29314 0.36128 Eigenvalues --- 0.36630 0.37035 0.37088 0.37203 0.37231 Eigenvalues --- 0.37235 0.37247 0.37277 0.38432 0.41940 Eigenvalues --- 0.53912 0.60214 Use linear search instead of GDIIS. RFO step: Lambda=-3.89414027D-03 EMin=-3.55248346D-03 I= 1 Eig= -3.55D-03 Dot1= -6.82D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 6.82D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.87D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10844121 RMS(Int)= 0.01470567 Iteration 2 RMS(Cart)= 0.02322382 RMS(Int)= 0.00040468 Iteration 3 RMS(Cart)= 0.00048630 RMS(Int)= 0.00013376 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00013376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02680 -0.00043 0.00000 -0.00299 -0.00299 2.02381 R2 2.02838 0.00006 0.00000 0.00125 0.00125 2.02963 R3 2.48538 0.00065 0.00000 0.00453 0.00453 2.48990 R4 2.03503 0.00005 0.00000 0.00173 0.00173 2.03676 R5 2.85960 0.00009 0.00000 -0.00252 -0.00252 2.85708 R6 2.05698 -0.00022 0.00000 -0.00110 -0.00110 2.05588 R7 2.05067 0.00035 0.00000 0.00901 0.00901 2.05969 R8 2.90767 0.00237 0.00000 0.03609 0.03609 2.94376 R9 2.04834 -0.00061 0.00000 -0.00572 -0.00572 2.04262 R10 2.05325 -0.00042 0.00000 -0.00148 -0.00148 2.05177 R11 2.87454 0.00022 0.00000 0.00005 0.00005 2.87459 R12 2.03318 -0.00024 0.00000 -0.00333 -0.00333 2.02985 R13 2.48498 0.00130 0.00000 0.01095 0.01095 2.49592 R14 2.03076 -0.00001 0.00000 0.00178 0.00178 2.03254 R15 2.02839 -0.00011 0.00000 -0.00160 -0.00160 2.02679 A1 2.02593 -0.00022 0.00000 -0.00954 -0.00955 2.01638 A2 2.14381 -0.00012 0.00000 -0.00535 -0.00537 2.13845 A3 2.11341 0.00034 0.00000 0.01496 0.01495 2.12836 A4 2.07483 -0.00037 0.00000 -0.00470 -0.00473 2.07011 A5 2.21792 0.00028 0.00000 -0.00438 -0.00440 2.21351 A6 1.99035 0.00009 0.00000 0.00923 0.00921 1.99956 A7 1.88297 -0.00020 0.00000 0.00997 0.00996 1.89293 A8 1.89583 0.00006 0.00000 -0.00204 -0.00237 1.89347 A9 2.01721 0.00034 0.00000 -0.00665 -0.00681 2.01040 A10 1.85297 0.00017 0.00000 0.01355 0.01364 1.86661 A11 1.89752 0.00004 0.00000 0.01121 0.01126 1.90878 A12 1.91030 -0.00042 0.00000 -0.02366 -0.02378 1.88651 A13 1.90573 -0.00020 0.00000 -0.01630 -0.01634 1.88939 A14 1.89038 0.00003 0.00000 0.01476 0.01491 1.90529 A15 1.98564 0.00037 0.00000 -0.02080 -0.02086 1.96478 A16 1.86497 -0.00013 0.00000 -0.00683 -0.00686 1.85811 A17 1.91620 -0.00005 0.00000 0.01003 0.00966 1.92586 A18 1.89692 -0.00006 0.00000 0.02015 0.02018 1.91711 A19 2.02413 0.00095 0.00000 0.03144 0.03116 2.05530 A20 2.18292 -0.00112 0.00000 -0.03729 -0.03756 2.14535 A21 2.07564 0.00017 0.00000 0.00712 0.00684 2.08249 A22 2.13561 -0.00003 0.00000 -0.00366 -0.00398 2.13163 A23 2.11959 0.00038 0.00000 0.01637 0.01604 2.13564 A24 2.02797 -0.00036 0.00000 -0.01256 -0.01288 2.01509 D1 3.13204 0.00011 0.00000 0.02104 0.02106 -3.13008 D2 -0.02433 0.00013 0.00000 0.03414 0.03412 0.00978 D3 -0.00023 0.00001 0.00000 0.01157 0.01160 0.01137 D4 3.12659 0.00003 0.00000 0.02467 0.02465 -3.13195 D5 -2.07668 -0.00001 0.00000 -0.01889 -0.01890 -2.09558 D6 2.20501 -0.00014 0.00000 -0.03891 -0.03895 2.16606 D7 0.05077 0.00012 0.00000 -0.00122 -0.00124 0.04953 D8 1.05074 0.00000 0.00000 -0.00643 -0.00639 1.04435 D9 -0.95076 -0.00012 0.00000 -0.02645 -0.02644 -0.97720 D10 -3.10499 0.00013 0.00000 0.01125 0.01126 -3.09373 D11 -0.93410 -0.00003 0.00000 0.00661 0.00657 -0.92754 D12 -2.95890 0.00022 0.00000 0.01539 0.01548 -2.94342 D13 1.21308 0.00003 0.00000 -0.00721 -0.00702 1.20606 D14 1.18555 -0.00002 0.00000 0.02364 0.02355 1.20911 D15 -0.83924 0.00022 0.00000 0.03243 0.03247 -0.80677 D16 -2.95044 0.00003 0.00000 0.00982 0.00997 -2.94048 D17 -3.08071 -0.00003 0.00000 0.03312 0.03288 -3.04783 D18 1.17768 0.00022 0.00000 0.04190 0.04180 1.21948 D19 -0.93353 0.00003 0.00000 0.01930 0.01930 -0.91423 D20 -2.18993 0.00047 0.00000 0.27369 0.27381 -1.91612 D21 0.98589 0.00025 0.00000 0.22901 0.22892 1.21481 D22 -0.04848 0.00045 0.00000 0.24523 0.24524 0.19676 D23 3.12734 0.00022 0.00000 0.20055 0.20035 -2.95549 D24 1.98572 0.00023 0.00000 0.25414 0.25433 2.24004 D25 -1.12164 0.00001 0.00000 0.20946 0.20943 -0.91221 D26 -0.01925 0.00007 0.00000 0.01751 0.01736 -0.00189 D27 3.11858 0.00039 0.00000 0.06700 0.06684 -3.09777 D28 -3.12568 -0.00017 0.00000 -0.02879 -0.02863 3.12888 D29 0.01215 0.00015 0.00000 0.02070 0.02086 0.03300 Item Value Threshold Converged? Maximum Force 0.002365 0.000450 NO RMS Force 0.000441 0.000300 NO Maximum Displacement 0.536712 0.001800 NO RMS Displacement 0.125787 0.001200 NO Predicted change in Energy=-1.321707D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.032684 0.526438 0.981479 2 1 0 -2.206512 -0.518523 1.138908 3 1 0 -2.885778 1.163811 1.121254 4 6 0 -0.853641 1.004781 0.639259 5 1 0 -0.746994 2.069171 0.507481 6 6 0 0.412018 0.212225 0.403017 7 1 0 1.169452 0.555700 1.104373 8 1 0 0.779745 0.438453 -0.597765 9 6 0 0.258791 -1.333254 0.524130 10 1 0 -0.194880 -1.554637 1.479922 11 1 0 1.244107 -1.789109 0.538277 12 6 0 -0.569218 -1.928207 -0.604756 13 1 0 -1.545622 -2.305570 -0.363861 14 6 0 -0.143385 -1.986397 -1.853657 15 1 0 0.821093 -1.611660 -2.147279 16 1 0 -0.750033 -2.371925 -2.649689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070954 0.000000 3 H 1.074035 1.814376 0.000000 4 C 1.317600 2.097704 2.094562 0.000000 5 H 2.063419 3.037277 2.402248 1.077806 0.000000 6 C 2.531781 2.816421 3.506685 1.511902 2.191454 7 H 3.204627 3.542920 4.100607 2.123890 2.513889 8 H 3.226687 3.584630 4.113056 2.125772 2.492336 9 C 2.986382 2.668232 4.059582 2.591750 3.548010 10 H 2.820787 2.288337 3.841814 2.773319 3.792421 11 H 4.036774 3.725845 5.110338 3.495220 4.341860 12 C 3.268509 2.776383 4.231564 3.198576 4.153036 13 H 3.172922 2.426650 4.004771 3.527536 4.531600 14 C 4.233413 3.920025 5.127829 3.958060 4.731485 15 H 4.743905 4.600041 5.668108 4.173163 4.801580 16 H 4.819863 4.462051 5.593107 4.714876 5.448951 6 7 8 9 10 6 C 0.000000 7 H 1.087925 0.000000 8 H 1.089939 1.750112 0.000000 9 C 1.557771 2.175806 2.160784 0.000000 10 H 2.156351 2.540859 3.039587 1.080910 0.000000 11 H 2.171636 2.413331 2.543277 1.085749 1.735614 12 C 2.561226 3.480501 2.724121 1.521168 2.150712 13 H 3.280205 4.208825 3.604401 2.233794 2.405814 14 C 3.199217 4.115306 2.882591 2.498443 3.361818 15 H 3.161947 3.923270 2.570150 2.744107 3.767233 16 H 4.164998 5.133068 3.801163 3.488508 4.246156 11 12 13 14 15 11 H 0.000000 12 C 2.148027 0.000000 13 H 2.977108 1.074149 0.000000 14 C 2.772257 1.320786 2.070659 0.000000 15 H 2.724452 2.100607 3.043588 1.075575 0.000000 16 H 3.805180 2.100317 2.421233 1.072529 1.816275 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.876389 -1.030707 -0.114575 2 1 0 1.232216 -1.400200 -0.886234 3 1 0 2.699103 -1.669665 0.147010 4 6 0 1.678660 0.129274 0.478230 5 1 0 2.372907 0.444510 1.240013 6 6 0 0.556827 1.105922 0.207124 7 1 0 0.991986 2.049466 -0.115277 8 1 0 0.034193 1.300580 1.143569 9 6 0 -0.492480 0.635253 -0.843626 10 1 0 0.033934 0.350592 -1.743750 11 1 0 -1.129202 1.472936 -1.111440 12 6 0 -1.344121 -0.520651 -0.341086 13 1 0 -1.190892 -1.485795 -0.786971 14 6 0 -2.243224 -0.386277 0.617054 15 1 0 -2.425409 0.556037 1.102558 16 1 0 -2.811140 -1.215347 0.991800 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0509220 2.2398295 2.0076021 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 221.5249438896 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= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\react gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999277 0.036720 0.008203 -0.005537 Ang= 4.36 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=4723458. 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) = -231.686131928 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0020 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 0.001194887 0.000500942 0.000333590 2 1 -0.000408766 -0.000632002 -0.000320953 3 1 0.001471374 0.000930730 0.000191701 4 6 -0.003598739 0.000145904 0.000584881 5 1 0.000479397 -0.000787365 -0.000557140 6 6 0.000914480 -0.005330728 -0.003722235 7 1 -0.000126691 -0.000779475 -0.000196631 8 1 -0.000390290 0.000311351 0.003044078 9 6 -0.001714071 0.004681182 0.002565758 10 1 -0.000952675 -0.001743337 0.001510743 11 1 -0.000193701 0.001872224 -0.002267240 12 6 0.006049168 0.000989143 -0.007283857 13 1 0.000199373 0.000523840 0.000750359 14 6 -0.002686466 0.002280834 0.003388954 15 1 0.000568617 -0.000948009 0.001236663 16 1 -0.000805899 -0.002015235 0.000741329 ------------------------------------------------------------------- Cartesian Forces: Max 0.007283857 RMS 0.002250247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005987425 RMS 0.001582080 Search for a local minimum. Step number 12 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 11 12 ITU= 0 1 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00045 0.00240 0.00550 0.01204 0.01764 Eigenvalues --- 0.02585 0.02700 0.02811 0.02920 0.03955 Eigenvalues --- 0.04452 0.05267 0.05392 0.09468 0.09712 Eigenvalues --- 0.13049 0.13517 0.15228 0.15864 0.15994 Eigenvalues --- 0.16047 0.16061 0.16598 0.21606 0.21834 Eigenvalues --- 0.23303 0.26842 0.28419 0.31770 0.36260 Eigenvalues --- 0.36941 0.37087 0.37203 0.37230 0.37232 Eigenvalues --- 0.37247 0.37273 0.38411 0.39215 0.42056 Eigenvalues --- 0.54857 0.65018 RFO step: Lambda=-7.65878571D-04 EMin= 4.53097802D-04 Quartic linear search produced a step of -0.29326. Iteration 1 RMS(Cart)= 0.11473462 RMS(Int)= 0.00636473 Iteration 2 RMS(Cart)= 0.00849552 RMS(Int)= 0.00005020 Iteration 3 RMS(Cart)= 0.00003142 RMS(Int)= 0.00004220 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02381 0.00064 0.00088 0.00016 0.00104 2.02485 R2 2.02963 -0.00059 -0.00037 -0.00027 -0.00064 2.02899 R3 2.48990 -0.00226 -0.00133 0.00033 -0.00100 2.48890 R4 2.03676 -0.00066 -0.00051 -0.00024 -0.00074 2.03602 R5 2.85708 0.00084 0.00074 -0.00188 -0.00114 2.85594 R6 2.05588 -0.00046 0.00032 -0.00049 -0.00017 2.05571 R7 2.05969 -0.00286 -0.00264 0.00039 -0.00225 2.05744 R8 2.94376 -0.00559 -0.01058 0.00910 -0.00149 2.94227 R9 2.04262 0.00209 0.00168 -0.00102 0.00065 2.04328 R10 2.05177 -0.00099 0.00044 -0.00375 -0.00332 2.04845 R11 2.87459 -0.00127 -0.00001 -0.00100 -0.00102 2.87358 R12 2.02985 -0.00020 0.00098 -0.00284 -0.00187 2.02798 R13 2.49592 -0.00599 -0.00321 0.00047 -0.00274 2.49318 R14 2.03254 -0.00016 -0.00052 0.00163 0.00111 2.03365 R15 2.02679 0.00063 0.00047 -0.00027 0.00020 2.02698 A1 2.01638 0.00089 0.00280 -0.00144 0.00133 2.01771 A2 2.13845 0.00130 0.00157 0.00040 0.00195 2.14039 A3 2.12836 -0.00220 -0.00439 0.00105 -0.00336 2.12500 A4 2.07011 -0.00061 0.00139 -0.00101 0.00034 2.07045 A5 2.21351 0.00262 0.00129 -0.00102 0.00023 2.21375 A6 1.99956 -0.00201 -0.00270 0.00202 -0.00071 1.99885 A7 1.89293 -0.00070 -0.00292 0.00285 -0.00007 1.89286 A8 1.89347 -0.00077 0.00069 -0.00170 -0.00093 1.89254 A9 2.01040 0.00261 0.00200 -0.00359 -0.00156 2.00885 A10 1.86661 0.00007 -0.00400 0.00666 0.00264 1.86924 A11 1.90878 -0.00139 -0.00330 0.00780 0.00448 1.91326 A12 1.88651 0.00004 0.00698 -0.01131 -0.00430 1.88221 A13 1.88939 0.00087 0.00479 0.00631 0.01115 1.90053 A14 1.90529 -0.00164 -0.00437 -0.00046 -0.00495 1.90034 A15 1.96478 0.00139 0.00612 -0.01890 -0.01280 1.95199 A16 1.85811 0.00082 0.00201 0.00106 0.00309 1.86120 A17 1.92586 -0.00056 -0.00283 0.00810 0.00541 1.93127 A18 1.91711 -0.00090 -0.00592 0.00493 -0.00110 1.91601 A19 2.05530 -0.00261 -0.00914 0.01777 0.00868 2.06397 A20 2.14535 0.00344 0.01102 -0.02264 -0.01158 2.13377 A21 2.08249 -0.00082 -0.00201 0.00458 0.00261 2.08510 A22 2.13163 -0.00038 0.00117 -0.00667 -0.00558 2.12605 A23 2.13564 -0.00122 -0.00471 0.00602 0.00124 2.13688 A24 2.01509 0.00169 0.00378 0.00142 0.00512 2.02022 D1 -3.13008 -0.00024 -0.00618 0.01674 0.01056 -3.11953 D2 0.00978 -0.00057 -0.01000 0.00312 -0.00688 0.00290 D3 0.01137 -0.00038 -0.00340 -0.00033 -0.00374 0.00763 D4 -3.13195 -0.00071 -0.00723 -0.01395 -0.02118 3.13006 D5 -2.09558 0.00036 0.00554 0.08003 0.08557 -2.01001 D6 2.16606 0.00106 0.01142 0.07156 0.08299 2.24905 D7 0.04953 -0.00018 0.00036 0.08993 0.09029 0.13983 D8 1.04435 0.00004 0.00188 0.06688 0.06875 1.11309 D9 -0.97720 0.00074 0.00776 0.05841 0.06617 -0.91104 D10 -3.09373 -0.00049 -0.00330 0.07678 0.07347 -3.02026 D11 -0.92754 0.00043 -0.00193 0.00413 0.00223 -0.92531 D12 -2.94342 -0.00014 -0.00454 -0.00031 -0.00485 -2.94826 D13 1.20606 0.00123 0.00206 0.00645 0.00843 1.21449 D14 1.20911 0.00029 -0.00691 0.01139 0.00452 1.21363 D15 -0.80677 -0.00028 -0.00952 0.00696 -0.00255 -0.80933 D16 -2.94048 0.00109 -0.00292 0.01372 0.01072 -2.92976 D17 -3.04783 -0.00035 -0.00964 0.01724 0.00767 -3.04016 D18 1.21948 -0.00092 -0.01226 0.01280 0.00060 1.22007 D19 -0.91423 0.00045 -0.00566 0.01957 0.01387 -0.90036 D20 -1.91612 -0.00089 -0.08030 0.26537 0.18506 -1.73106 D21 1.21481 -0.00023 -0.06713 0.23452 0.16742 1.38223 D22 0.19676 0.00078 -0.07192 0.26628 0.19436 0.39112 D23 -2.95549 0.00143 -0.05875 0.23542 0.17672 -2.77878 D24 2.24004 0.00090 -0.07458 0.27536 0.20072 2.44076 D25 -0.91221 0.00156 -0.06142 0.24450 0.18307 -0.72914 D26 -0.00189 0.00076 -0.00509 0.04200 0.03694 0.03505 D27 -3.09777 -0.00173 -0.01960 0.02057 0.00100 -3.09677 D28 3.12888 0.00142 0.00839 0.01076 0.01912 -3.13519 D29 0.03300 -0.00108 -0.00612 -0.01068 -0.01682 0.01618 Item Value Threshold Converged? Maximum Force 0.005987 0.000450 NO RMS Force 0.001582 0.000300 NO Maximum Displacement 0.464634 0.001800 NO RMS Displacement 0.113590 0.001200 NO Predicted change in Energy=-5.451127D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.032524 0.530167 1.079987 2 1 0 -2.179188 -0.508561 1.298289 3 1 0 -2.883236 1.163850 1.245996 4 6 0 -0.883623 1.010500 0.651053 5 1 0 -0.801837 2.069627 0.471104 6 6 0 0.384873 0.230532 0.393003 7 1 0 1.145042 0.567606 1.094364 8 1 0 0.741223 0.473699 -0.606626 9 6 0 0.238768 -1.316903 0.484092 10 1 0 -0.211164 -1.570772 1.433947 11 1 0 1.226522 -1.763402 0.479309 12 6 0 -0.584286 -1.876082 -0.665785 13 1 0 -1.618980 -2.099020 -0.488638 14 6 0 -0.076887 -2.063067 -1.869209 15 1 0 0.956706 -1.857534 -2.087304 16 1 0 -0.664948 -2.419345 -2.692491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071504 0.000000 3 H 1.073697 1.815317 0.000000 4 C 1.317072 2.098797 2.091872 0.000000 5 H 2.062829 3.037825 2.398564 1.077413 0.000000 6 C 2.530916 2.817837 3.504171 1.511298 2.190125 7 H 3.177818 3.500032 4.074987 2.123243 2.536702 8 H 3.246771 3.622476 4.128586 2.123685 2.467696 9 C 2.987561 2.676349 4.059747 2.589294 3.542825 10 H 2.802959 2.240494 3.827983 2.779944 3.811622 11 H 4.030217 3.720781 5.103599 3.489519 4.336636 12 C 3.306834 2.876007 4.263950 3.186852 4.111991 13 H 3.089373 2.456929 3.905588 3.392456 4.355048 14 C 4.387156 4.107213 5.290850 4.055781 4.804350 15 H 4.966724 4.807889 5.914796 4.371617 5.006048 16 H 4.980108 4.676573 5.768169 4.794887 5.493445 6 7 8 9 10 6 C 0.000000 7 H 1.087835 0.000000 8 H 1.088749 1.750788 0.000000 9 C 1.556984 2.178334 2.156010 0.000000 10 H 2.164144 2.554852 3.041520 1.081256 0.000000 11 H 2.166009 2.412163 2.533652 1.083993 1.736485 12 C 2.549142 3.472796 2.698508 1.520631 2.154371 13 H 3.196799 4.154107 3.493330 2.238110 2.440763 14 C 3.254446 4.146844 2.949338 2.488860 3.342339 15 H 3.292254 4.004970 2.770106 2.723930 3.720936 16 H 4.200505 5.151525 3.833777 3.481775 4.237156 11 12 13 14 15 11 H 0.000000 12 C 2.145452 0.000000 13 H 3.024308 1.073160 0.000000 14 C 2.702630 1.319335 2.070102 0.000000 15 H 2.582472 2.096596 3.041087 1.076162 0.000000 16 H 3.750764 2.099804 2.422757 1.072633 1.819793 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.953308 -0.984079 -0.104476 2 1 0 1.361901 -1.364712 -0.912855 3 1 0 2.792408 -1.589674 0.181868 4 6 0 1.686308 0.158098 0.494540 5 1 0 2.336292 0.489520 1.287319 6 6 0 0.550788 1.103714 0.177638 7 1 0 0.972210 2.037326 -0.188633 8 1 0 0.024012 1.331456 1.102849 9 6 0 -0.492181 0.564171 -0.844765 10 1 0 0.027147 0.236206 -1.734625 11 1 0 -1.141255 1.378252 -1.146452 12 6 0 -1.323439 -0.567488 -0.261091 13 1 0 -1.051975 -1.576272 -0.506724 14 6 0 -2.337279 -0.348408 0.554249 15 1 0 -2.645521 0.647464 0.821363 16 1 0 -2.900250 -1.145604 0.999316 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3865771 2.1618403 1.9457259 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 221.0865991591 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= 9.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\react gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999698 0.022655 0.006796 -0.006692 Ang= 2.82 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=4723445. 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) = -231.686977619 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0019 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 0.000708792 0.000607909 0.000999608 2 1 -0.000474017 -0.000506213 -0.000574746 3 1 0.000871045 0.000716109 -0.000325185 4 6 -0.002746951 0.000698376 0.001525819 5 1 0.000187449 -0.000529490 -0.000666476 6 6 -0.000222105 -0.004996743 -0.003541032 7 1 -0.000053313 -0.000756326 0.000010811 8 1 0.000176139 0.000038596 0.002486781 9 6 -0.002487176 0.004184251 0.001638494 10 1 -0.000692802 -0.001268689 0.001351639 11 1 0.000486322 0.001006180 -0.002090469 12 6 0.006914708 0.000950218 -0.005008378 13 1 -0.000212805 0.001167171 0.001285779 14 6 -0.001065640 -0.000299120 0.001927932 15 1 -0.000389022 -0.000021732 0.000550380 16 1 -0.001000623 -0.000990497 0.000429043 ------------------------------------------------------------------- Cartesian Forces: Max 0.006914708 RMS 0.001935772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004839574 RMS 0.001439383 Search for a local minimum. Step number 13 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 12 13 DE= -8.46D-04 DEPred=-5.45D-04 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 4.96D-01 DXNew= 3.7567D+00 1.4874D+00 Trust test= 1.55D+00 RLast= 4.96D-01 DXMaxT set to 2.23D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00007 0.00273 0.00609 0.01283 0.01747 Eigenvalues --- 0.02400 0.02706 0.02755 0.03440 0.03845 Eigenvalues --- 0.04731 0.05071 0.05736 0.09188 0.09650 Eigenvalues --- 0.12368 0.13105 0.14084 0.15546 0.15945 Eigenvalues --- 0.16043 0.16051 0.17002 0.19862 0.21812 Eigenvalues --- 0.22976 0.25746 0.28722 0.29978 0.36258 Eigenvalues --- 0.36943 0.36994 0.37108 0.37229 0.37232 Eigenvalues --- 0.37245 0.37268 0.37593 0.39755 0.43086 Eigenvalues --- 0.54681 0.67201 RFO step: Lambda=-1.79262526D-03 EMin= 7.15017775D-05 Quartic linear search produced a step of 1.74545. Iteration 1 RMS(Cart)= 0.11667107 RMS(Int)= 0.05620743 Iteration 2 RMS(Cart)= 0.09162518 RMS(Int)= 0.00481276 Iteration 3 RMS(Cart)= 0.00701396 RMS(Int)= 0.00035317 Iteration 4 RMS(Cart)= 0.00001950 RMS(Int)= 0.00035274 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02485 0.00044 0.00181 0.00197 0.00379 2.02863 R2 2.02899 -0.00032 -0.00112 -0.00125 -0.00236 2.02663 R3 2.48890 -0.00123 -0.00174 -0.00413 -0.00587 2.48303 R4 2.03602 -0.00039 -0.00130 -0.00186 -0.00315 2.03286 R5 2.85594 0.00189 -0.00199 0.01264 0.01065 2.86659 R6 2.05571 -0.00026 -0.00030 0.00143 0.00113 2.05684 R7 2.05744 -0.00222 -0.00393 -0.01241 -0.01633 2.04110 R8 2.94227 -0.00484 -0.00260 -0.04424 -0.04684 2.89543 R9 2.04328 0.00177 0.00114 0.00790 0.00904 2.05231 R10 2.04845 0.00004 -0.00579 0.00205 -0.00374 2.04471 R11 2.87358 -0.00198 -0.00177 -0.00948 -0.01125 2.86233 R12 2.02798 0.00017 -0.00326 0.00214 -0.00112 2.02686 R13 2.49318 -0.00341 -0.00478 -0.01070 -0.01548 2.47770 R14 2.03365 -0.00049 0.00194 -0.00177 0.00017 2.03382 R15 2.02698 0.00055 0.00034 0.00256 0.00290 2.02989 A1 2.01771 0.00063 0.00233 0.00933 0.01153 2.02924 A2 2.14039 0.00105 0.00340 0.01244 0.01572 2.15611 A3 2.12500 -0.00166 -0.00587 -0.02121 -0.02720 2.09780 A4 2.07045 -0.00087 0.00059 -0.00335 -0.00285 2.06760 A5 2.21375 0.00260 0.00041 0.02477 0.02509 2.23884 A6 1.99885 -0.00173 -0.00124 -0.02115 -0.02248 1.97637 A7 1.89286 -0.00083 -0.00012 -0.01891 -0.01884 1.87401 A8 1.89254 -0.00070 -0.00162 0.00843 0.00635 1.89889 A9 2.00885 0.00321 -0.00272 0.03358 0.03068 2.03953 A10 1.86924 0.00016 0.00460 -0.01390 -0.00928 1.85996 A11 1.91326 -0.00167 0.00783 -0.02389 -0.01588 1.89739 A12 1.88221 -0.00034 -0.00751 0.01211 0.00416 1.88636 A13 1.90053 0.00010 0.01945 0.01768 0.03729 1.93782 A14 1.90034 -0.00098 -0.00864 -0.01711 -0.02654 1.87380 A15 1.95199 0.00161 -0.02234 0.00934 -0.01357 1.93842 A16 1.86120 0.00078 0.00540 0.01781 0.02352 1.88472 A17 1.93127 -0.00047 0.00945 -0.00545 0.00409 1.93536 A18 1.91601 -0.00110 -0.00192 -0.02189 -0.02479 1.89123 A19 2.06397 -0.00395 0.01514 -0.04172 -0.02673 2.03724 A20 2.13377 0.00476 -0.02022 0.04267 0.02230 2.15607 A21 2.08510 -0.00080 0.00456 0.00035 0.00476 2.08986 A22 2.12605 0.00012 -0.00973 0.00060 -0.01040 2.11565 A23 2.13688 -0.00118 0.00217 -0.01666 -0.01576 2.12112 A24 2.02022 0.00106 0.00894 0.01623 0.02389 2.04411 D1 -3.11953 -0.00066 0.01843 -0.06039 -0.04193 3.12173 D2 0.00290 -0.00063 -0.01201 -0.04270 -0.05474 -0.05184 D3 0.00763 -0.00006 -0.00653 -0.01130 -0.01780 -0.01016 D4 3.13006 -0.00003 -0.03696 0.00639 -0.03061 3.09945 D5 -2.01001 0.00011 0.14936 -0.02889 0.12049 -1.88952 D6 2.24905 0.00073 0.14485 -0.00688 0.13805 2.38709 D7 0.13983 -0.00046 0.15760 -0.05122 0.10621 0.24604 D8 1.11309 0.00014 0.12000 -0.01167 0.10839 1.22148 D9 -0.91104 0.00076 0.11549 0.01033 0.12594 -0.78509 D10 -3.02026 -0.00042 0.12824 -0.03401 0.09411 -2.92614 D11 -0.92531 0.00038 0.00389 -0.01835 -0.01441 -0.93972 D12 -2.94826 -0.00007 -0.00846 -0.03986 -0.04793 -2.99620 D13 1.21449 0.00093 0.01471 -0.00677 0.00783 1.22232 D14 1.21363 0.00029 0.00789 -0.03777 -0.02997 1.18366 D15 -0.80933 -0.00016 -0.00446 -0.05928 -0.06349 -0.87281 D16 -2.92976 0.00084 0.01871 -0.02619 -0.00773 -2.93748 D17 -3.04016 -0.00060 0.01339 -0.06033 -0.04708 -3.08724 D18 1.22007 -0.00105 0.00104 -0.08184 -0.08060 1.13947 D19 -0.90036 -0.00005 0.02421 -0.04875 -0.02484 -0.92520 D20 -1.73106 -0.00019 0.32302 0.01881 0.34215 -1.38891 D21 1.38223 0.00037 0.29222 0.07218 0.36452 1.74675 D22 0.39112 0.00072 0.33925 0.04404 0.38341 0.77453 D23 -2.77878 0.00129 0.30845 0.09740 0.40578 -2.37300 D24 2.44076 0.00073 0.35034 0.04922 0.39941 2.84017 D25 -0.72914 0.00129 0.31954 0.10259 0.42178 -0.30736 D26 0.03505 -0.00021 0.06448 -0.03781 0.02648 0.06153 D27 -3.09677 -0.00095 0.00174 -0.06007 -0.05844 3.12797 D28 -3.13519 0.00031 0.03337 0.01554 0.04902 -3.08617 D29 0.01618 -0.00043 -0.02936 -0.00673 -0.03591 -0.01973 Item Value Threshold Converged? Maximum Force 0.004840 0.000450 NO RMS Force 0.001439 0.000300 NO Maximum Displacement 0.901064 0.001800 NO RMS Displacement 0.195626 0.001200 NO Predicted change in Energy=-2.265953D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.064305 0.548761 1.218263 2 1 0 -2.224966 -0.487901 1.446161 3 1 0 -2.883075 1.211441 1.419787 4 6 0 -0.945928 1.015511 0.710445 5 1 0 -0.879870 2.067664 0.496353 6 6 0 0.333275 0.260613 0.402455 7 1 0 1.075968 0.566368 1.137032 8 1 0 0.702872 0.580484 -0.560721 9 6 0 0.249587 -1.269281 0.395519 10 1 0 -0.169666 -1.640863 1.325914 11 1 0 1.259702 -1.647493 0.309629 12 6 0 -0.548254 -1.765444 -0.792556 13 1 0 -1.616592 -1.719042 -0.709450 14 6 0 -0.000781 -2.229919 -1.889657 15 1 0 1.066624 -2.334357 -1.979427 16 1 0 -0.598130 -2.585246 -2.708655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073507 0.000000 3 H 1.072446 1.822517 0.000000 4 C 1.313965 2.106529 2.072219 0.000000 5 H 2.056966 3.040120 2.366153 1.075744 0.000000 6 C 2.548914 2.862550 3.504846 1.516934 2.178524 7 H 3.141373 3.478966 4.021205 2.114656 2.547481 8 H 3.289842 3.706920 4.144820 2.126888 2.415404 9 C 3.055533 2.799610 4.125128 2.597828 3.524349 10 H 2.897533 2.359669 3.937898 2.835085 3.865971 11 H 4.086340 3.844382 5.154470 3.480955 4.291273 12 C 3.420139 3.074953 4.382658 3.186042 4.057581 13 H 3.009893 2.555873 3.837364 3.153359 4.041765 14 C 4.651706 4.371420 5.577006 4.264581 4.993502 15 H 5.323562 5.096923 6.302972 4.744196 5.412588 16 H 5.233770 4.930309 6.056388 4.977615 5.656944 6 7 8 9 10 6 C 0.000000 7 H 1.088431 0.000000 8 H 1.080105 1.738322 0.000000 9 C 1.532197 2.145310 2.131078 0.000000 10 H 2.172864 2.541485 3.042219 1.086038 0.000000 11 H 2.123147 2.370556 2.455901 1.082014 1.753845 12 C 2.511981 3.434931 2.668790 1.514678 2.155635 13 H 2.992883 3.985282 3.269535 2.214918 2.498482 14 C 3.401194 4.259044 3.187408 2.491493 3.273439 15 H 3.597920 4.257536 3.262107 2.728059 3.596474 16 H 4.318036 5.246387 4.040801 3.476533 4.165715 11 12 13 14 15 11 H 0.000000 12 C 2.120714 0.000000 13 H 3.052328 1.072570 0.000000 14 C 2.600941 1.311142 2.065122 0.000000 15 H 2.397673 2.083304 3.031683 1.076252 0.000000 16 H 3.666191 2.084705 2.405076 1.074170 1.834700 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 2.079414 -0.941838 -0.167814 2 1 0 1.521847 -1.347648 -0.990526 3 1 0 2.957143 -1.484439 0.124276 4 6 0 1.732008 0.149263 0.476633 5 1 0 2.341135 0.473132 1.302040 6 6 0 0.567515 1.078592 0.191338 7 1 0 0.979386 2.000250 -0.215593 8 1 0 0.093323 1.339476 1.126061 9 6 0 -0.514075 0.560417 -0.762226 10 1 0 -0.080182 0.231977 -1.702090 11 1 0 -1.181368 1.385770 -0.972622 12 6 0 -1.318054 -0.551520 -0.120771 13 1 0 -0.872538 -1.527165 -0.114639 14 6 0 -2.500080 -0.372863 0.417737 15 1 0 -2.991241 0.584048 0.380315 16 1 0 -3.047869 -1.187705 0.853399 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0475110 2.0171990 1.8102974 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 220.0524115054 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: "\\ic.ac.uk\homes\yq711\Desktop\phy com\react gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.005120 0.003815 -0.006711 Ang= -1.06 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=4723333. 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) = -231.688160461 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0015 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 -0.001691232 -0.001296883 -0.000295636 2 1 0.001132209 0.000463486 0.000826537 3 1 -0.001785174 -0.000857647 0.000280069 4 6 0.005029190 0.000294417 -0.002264820 5 1 -0.000403924 0.001282538 0.000863815 6 6 -0.002269732 0.005740033 0.006730952 7 1 0.000160311 0.000902345 0.000131161 8 1 0.000835400 0.001417531 -0.003222099 9 6 -0.002591719 -0.004276673 -0.004892795 10 1 0.000539955 0.001139545 -0.001009429 11 1 0.001500797 -0.002260964 0.001811379 12 6 -0.002271997 -0.000234453 0.007827751 13 1 -0.001280353 0.002258577 -0.000404258 14 6 0.002330580 -0.007894341 -0.002494395 15 1 -0.000967861 0.001416253 -0.002697767 16 1 0.001733550 0.001906237 -0.001190466 ------------------------------------------------------------------- Cartesian Forces: Max 0.007894341 RMS 0.002772902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008253125 RMS 0.002160960 Search for a local minimum. Step number 14 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 13 14 DE= -1.18D-03 DEPred=-2.27D-03 R= 5.22D-01 TightC=F SS= 1.41D+00 RLast= 1.01D+00 DXNew= 3.7567D+00 3.0354D+00 Trust test= 5.22D-01 RLast= 1.01D+00 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00009 0.00274 0.00690 0.01323 0.01758 Eigenvalues --- 0.02631 0.02743 0.02883 0.03471 0.03795 Eigenvalues --- 0.04878 0.05109 0.06178 0.09274 0.09903 Eigenvalues --- 0.12797 0.13258 0.14239 0.15536 0.15956 Eigenvalues --- 0.16040 0.16074 0.17161 0.19069 0.21962 Eigenvalues --- 0.23147 0.26432 0.29652 0.32267 0.36280 Eigenvalues --- 0.36982 0.36994 0.37100 0.37231 0.37238 Eigenvalues --- 0.37246 0.37269 0.37851 0.40591 0.42836 Eigenvalues --- 0.55044 0.70155 RFO step: Lambda=-1.52712916D-03 EMin= 8.98880119D-05 Quartic linear search produced a step of -0.20635. Iteration 1 RMS(Cart)= 0.12808452 RMS(Int)= 0.01351796 Iteration 2 RMS(Cart)= 0.01858876 RMS(Int)= 0.00029839 Iteration 3 RMS(Cart)= 0.00032184 RMS(Int)= 0.00013783 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00013783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02863 -0.00044 -0.00078 0.00023 -0.00055 2.02808 R2 2.02663 0.00089 0.00049 0.00052 0.00101 2.02764 R3 2.48303 0.00291 0.00121 0.00200 0.00321 2.48624 R4 2.03286 0.00106 0.00065 0.00088 0.00153 2.03439 R5 2.86659 -0.00210 -0.00220 -0.00670 -0.00890 2.85769 R6 2.05684 0.00045 -0.00023 -0.00038 -0.00062 2.05622 R7 2.04110 0.00358 0.00337 0.00487 0.00824 2.04934 R8 2.89543 0.00800 0.00967 0.02190 0.03156 2.92700 R9 2.05231 -0.00146 -0.00186 -0.00194 -0.00380 2.04851 R10 2.04471 0.00205 0.00077 -0.00208 -0.00131 2.04340 R11 2.86233 0.00026 0.00232 -0.00173 0.00059 2.86291 R12 2.02686 0.00134 0.00023 -0.00181 -0.00158 2.02528 R13 2.47770 0.00825 0.00319 0.00520 0.00839 2.48609 R14 2.03382 -0.00087 -0.00004 0.00106 0.00102 2.03484 R15 2.02989 -0.00069 -0.00060 -0.00095 -0.00155 2.02834 A1 2.02924 -0.00070 -0.00238 -0.00412 -0.00672 2.02252 A2 2.15611 -0.00208 -0.00324 -0.00478 -0.00825 2.14786 A3 2.09780 0.00278 0.00561 0.00919 0.01458 2.11238 A4 2.06760 0.00160 0.00059 0.00165 0.00216 2.06976 A5 2.23884 -0.00487 -0.00518 -0.01285 -0.01810 2.22074 A6 1.97637 0.00327 0.00464 0.01053 0.01509 1.99146 A7 1.87401 0.00080 0.00389 0.00685 0.01082 1.88483 A8 1.89889 0.00100 -0.00131 -0.00117 -0.00278 1.89610 A9 2.03953 -0.00420 -0.00633 -0.01500 -0.02144 2.01809 A10 1.85996 -0.00062 0.00192 0.00832 0.01028 1.87024 A11 1.89739 0.00187 0.00328 0.01392 0.01728 1.91466 A12 1.88636 0.00139 -0.00086 -0.01065 -0.01168 1.87468 A13 1.93782 -0.00271 -0.00769 -0.00464 -0.01235 1.92546 A14 1.87380 0.00128 0.00548 0.00535 0.01103 1.88483 A15 1.93842 0.00325 0.00280 -0.01623 -0.01334 1.92508 A16 1.88472 -0.00029 -0.00485 -0.00422 -0.00917 1.87556 A17 1.93536 -0.00089 -0.00084 0.00994 0.00893 1.94430 A18 1.89123 -0.00062 0.00511 0.01040 0.01568 1.90691 A19 2.03724 -0.00112 0.00552 0.01891 0.02399 2.06123 A20 2.15607 0.00144 -0.00460 -0.02359 -0.02862 2.12745 A21 2.08986 -0.00032 -0.00098 0.00442 0.00302 2.09288 A22 2.11565 0.00183 0.00215 -0.00310 -0.00087 2.11478 A23 2.12112 0.00089 0.00325 0.00948 0.01282 2.13393 A24 2.04411 -0.00246 -0.00493 -0.00564 -0.01049 2.03362 D1 3.12173 0.00107 0.00865 0.04560 0.05421 -3.10725 D2 -0.05184 0.00103 0.01130 0.01825 0.02959 -0.02225 D3 -0.01016 0.00046 0.00367 0.00813 0.01176 0.00160 D4 3.09945 0.00042 0.00632 -0.01922 -0.01285 3.08660 D5 -1.88952 0.00002 -0.02486 0.10564 0.08082 -1.80871 D6 2.38709 -0.00017 -0.02849 0.09292 0.06447 2.45157 D7 0.24604 0.00022 -0.02192 0.11906 0.09715 0.34320 D8 1.22148 -0.00003 -0.02237 0.07936 0.05697 1.27845 D9 -0.78509 -0.00023 -0.02599 0.06664 0.04063 -0.74446 D10 -2.92614 0.00016 -0.01942 0.09278 0.07331 -2.85283 D11 -0.93972 -0.00008 0.00297 0.01575 0.01877 -0.92095 D12 -2.99620 0.00102 0.00989 0.02022 0.03016 -2.96603 D13 1.22232 -0.00083 -0.00162 0.01353 0.01209 1.23441 D14 1.18366 -0.00050 0.00618 0.02538 0.03152 1.21518 D15 -0.87281 0.00060 0.01310 0.02985 0.04290 -0.82991 D16 -2.93748 -0.00125 0.00159 0.02316 0.02483 -2.91265 D17 -3.08724 0.00048 0.00971 0.03679 0.04638 -3.04086 D18 1.13947 0.00158 0.01663 0.04126 0.05777 1.19724 D19 -0.92520 -0.00027 0.00513 0.03457 0.03970 -0.88550 D20 -1.38891 0.00263 -0.07060 0.32822 0.25770 -1.13121 D21 1.74675 0.00173 -0.07522 0.27765 0.20231 1.94905 D22 0.77453 0.00083 -0.07912 0.31772 0.23864 1.01318 D23 -2.37300 -0.00007 -0.08373 0.26715 0.18325 -2.18975 D24 2.84017 -0.00043 -0.08242 0.32475 0.24252 3.08269 D25 -0.30736 -0.00132 -0.08703 0.27417 0.18713 -0.12023 D26 0.06153 -0.00156 -0.00547 0.03796 0.03233 0.09386 D27 3.12797 0.00245 0.01206 0.04969 0.06159 -3.09363 D28 -3.08617 -0.00249 -0.01011 -0.01402 -0.02398 -3.11015 D29 -0.01973 0.00152 0.00741 -0.00229 0.00528 -0.01445 Item Value Threshold Converged? Maximum Force 0.008253 0.000450 NO RMS Force 0.002161 0.000300 NO Maximum Displacement 0.552616 0.001800 NO RMS Displacement 0.137581 0.001200 NO Predicted change in Energy=-1.264000D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039813 0.518086 1.296623 2 1 0 -2.114870 -0.508904 1.599030 3 1 0 -2.887481 1.135968 1.522372 4 6 0 -0.970594 1.019176 0.716407 5 1 0 -0.960717 2.067548 0.471889 6 6 0 0.319470 0.298144 0.395981 7 1 0 1.064611 0.600694 1.128921 8 1 0 0.671171 0.631617 -0.574155 9 6 0 0.229551 -1.247465 0.350192 10 1 0 -0.214259 -1.625975 1.263905 11 1 0 1.235804 -1.639006 0.291809 12 6 0 -0.551358 -1.692597 -0.869329 13 1 0 -1.588150 -1.427850 -0.929161 14 6 0 0.022863 -2.325728 -1.869417 15 1 0 1.055484 -2.626789 -1.819023 16 1 0 -0.515253 -2.605624 -2.754953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073215 0.000000 3 H 1.072979 1.818903 0.000000 4 C 1.315663 2.103193 2.082709 0.000000 5 H 2.060453 3.039839 2.384067 1.076555 0.000000 6 C 2.534905 2.832784 3.500749 1.512225 2.185276 7 H 3.110047 3.400193 4.007538 2.118338 2.585596 8 H 3.295775 3.712889 4.160986 2.123946 2.412295 9 C 3.027030 2.757060 4.095199 2.590777 3.524324 10 H 2.816152 2.229906 3.852434 2.805106 3.850533 11 H 4.048748 3.770010 5.120181 3.480576 4.312270 12 C 3.434234 3.152538 4.379325 3.169232 4.013120 13 H 2.990782 2.741103 3.777756 3.012840 3.817646 14 C 4.729241 4.461040 5.653112 4.343020 5.074448 15 H 5.401698 5.120514 6.392983 4.881235 5.599120 16 H 5.338269 5.090401 6.158124 5.039529 5.696445 6 7 8 9 10 6 C 0.000000 7 H 1.088105 0.000000 8 H 1.084464 1.748204 0.000000 9 C 1.548899 2.172426 2.140185 0.000000 10 H 2.177244 2.571339 3.042889 1.084025 0.000000 11 H 2.145476 2.397148 2.494881 1.081322 1.745802 12 C 2.514438 3.444349 2.642664 1.514989 2.160732 13 H 2.893798 3.922732 3.077656 2.230093 2.595451 14 C 3.479182 4.317316 3.293007 2.476294 3.219253 15 H 3.742083 4.371167 3.509216 2.700035 3.481138 16 H 4.365434 5.278344 4.079609 3.470050 4.147472 11 12 13 14 15 11 H 0.000000 12 C 2.131915 0.000000 13 H 3.083840 1.071731 0.000000 14 C 2.571714 1.315584 2.070176 0.000000 15 H 2.337486 2.087241 3.036134 1.076793 0.000000 16 H 3.644627 2.095352 2.423175 1.073352 1.828559 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 2.095470 -0.921867 -0.220531 2 1 0 1.565751 -1.245458 -1.096018 3 1 0 2.961864 -1.497708 0.042247 4 6 0 1.744122 0.133731 0.481778 5 1 0 2.346309 0.412150 1.329613 6 6 0 0.597407 1.078948 0.201715 7 1 0 1.010526 1.992802 -0.220396 8 1 0 0.129310 1.344532 1.143210 9 6 0 -0.512134 0.529036 -0.728664 10 1 0 -0.079816 0.153999 -1.649293 11 1 0 -1.167181 1.349242 -0.988343 12 6 0 -1.311683 -0.542814 -0.016590 13 1 0 -0.809477 -1.449232 0.256910 14 6 0 -2.568073 -0.359301 0.327748 15 1 0 -3.100741 0.530851 0.038994 16 1 0 -3.127196 -1.097582 0.870339 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3740541 1.9713775 1.7793860 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 219.7383205318 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= 9.31D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\react gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003353 0.001453 0.001507 Ang= 0.45 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=4723261. 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) = -231.688786795 A.U. after 13 cycles NFock= 13 Conv=0.35D-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 -0.000292471 -0.000233470 0.002137748 2 1 -0.000136096 -0.000110295 -0.001205684 3 1 -0.000752901 -0.000109277 -0.000697736 4 6 0.000478612 0.001977440 0.001832146 5 1 -0.000665396 0.000124235 -0.000697804 6 6 -0.000822512 -0.002071541 -0.000441267 7 1 0.000224218 -0.000471064 -0.000299096 8 1 0.001278987 0.001077390 0.000289682 9 6 -0.005117271 0.004163468 -0.000095729 10 1 -0.000472481 0.000225932 0.000116491 11 1 0.001161153 -0.001959493 -0.000297358 12 6 0.007626963 -0.001009785 -0.000090883 13 1 -0.001142101 0.001990207 0.002283066 14 6 -0.000495771 -0.005485720 -0.000369355 15 1 -0.000867393 0.001884537 -0.002370174 16 1 -0.000005540 0.000007435 -0.000094047 ------------------------------------------------------------------- Cartesian Forces: Max 0.007626963 RMS 0.001954067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008273356 RMS 0.001736986 Search for a local minimum. Step number 15 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 14 15 DE= -6.26D-04 DEPred=-1.26D-03 R= 4.96D-01 Trust test= 4.96D-01 RLast= 5.91D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 0 1 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00027 0.00275 0.00676 0.01331 0.01783 Eigenvalues --- 0.02633 0.02703 0.02987 0.03473 0.04128 Eigenvalues --- 0.04745 0.05150 0.05504 0.09223 0.09754 Eigenvalues --- 0.12558 0.13458 0.14297 0.15551 0.15916 Eigenvalues --- 0.16011 0.16051 0.16705 0.19628 0.21795 Eigenvalues --- 0.23295 0.23996 0.27861 0.30737 0.36284 Eigenvalues --- 0.36979 0.36992 0.37104 0.37215 0.37232 Eigenvalues --- 0.37246 0.37269 0.37436 0.39176 0.43276 Eigenvalues --- 0.54343 0.64870 RFO step: Lambda=-1.15993409D-03 EMin= 2.71026486D-04 Quartic linear search produced a step of -0.25595. Iteration 1 RMS(Cart)= 0.09172117 RMS(Int)= 0.00585153 Iteration 2 RMS(Cart)= 0.00803395 RMS(Int)= 0.00019201 Iteration 3 RMS(Cart)= 0.00003282 RMS(Int)= 0.00019044 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02808 -0.00022 0.00014 -0.00130 -0.00116 2.02692 R2 2.02764 0.00039 -0.00026 0.00194 0.00168 2.02932 R3 2.48624 0.00124 -0.00082 0.00390 0.00308 2.48932 R4 2.03439 0.00027 -0.00039 0.00230 0.00190 2.03630 R5 2.85769 0.00224 0.00228 -0.00592 -0.00365 2.85405 R6 2.05622 -0.00018 0.00016 -0.00064 -0.00048 2.05574 R7 2.04934 0.00049 -0.00211 0.00902 0.00691 2.05625 R8 2.92700 0.00017 -0.00808 0.02230 0.01422 2.94122 R9 2.04851 0.00021 0.00097 -0.00178 -0.00081 2.04770 R10 2.04340 0.00181 0.00033 0.00642 0.00675 2.05016 R11 2.86291 -0.00135 -0.00015 0.00081 0.00066 2.86358 R12 2.02528 0.00147 0.00041 0.00584 0.00625 2.03153 R13 2.48609 0.00329 -0.00215 0.01052 0.00837 2.49446 R14 2.03484 -0.00147 -0.00026 -0.00423 -0.00449 2.03035 R15 2.02834 0.00008 0.00040 -0.00113 -0.00073 2.02761 A1 2.02252 0.00011 0.00172 -0.00456 -0.00278 2.01974 A2 2.14786 -0.00051 0.00211 -0.01315 -0.01097 2.13688 A3 2.11238 0.00045 -0.00373 0.01740 0.01373 2.12611 A4 2.06976 -0.00004 -0.00055 0.00630 0.00576 2.07552 A5 2.22074 -0.00066 0.00463 -0.02525 -0.02060 2.20013 A6 1.99146 0.00073 -0.00386 0.01904 0.01519 2.00665 A7 1.88483 0.00048 -0.00277 0.00892 0.00605 1.89088 A8 1.89610 -0.00011 0.00071 0.00143 0.00234 1.89845 A9 2.01809 -0.00013 0.00549 -0.02442 -0.01888 1.99921 A10 1.87024 -0.00054 -0.00263 -0.00488 -0.00754 1.86270 A11 1.91466 -0.00090 -0.00442 0.00314 -0.00135 1.91332 A12 1.87468 0.00116 0.00299 0.01674 0.01983 1.89451 A13 1.92546 -0.00192 0.00316 -0.03097 -0.02762 1.89784 A14 1.88483 0.00040 -0.00282 0.01480 0.01142 1.89625 A15 1.92508 0.00419 0.00342 0.03538 0.03855 1.96362 A16 1.87556 0.00047 0.00235 -0.01673 -0.01437 1.86118 A17 1.94430 -0.00149 -0.00229 -0.00980 -0.01173 1.93257 A18 1.90691 -0.00171 -0.00401 0.00705 0.00231 1.90921 A19 2.06123 -0.00696 -0.00614 -0.02518 -0.03129 2.02994 A20 2.12745 0.00827 0.00733 0.03211 0.03948 2.16692 A21 2.09288 -0.00126 -0.00077 -0.00650 -0.00723 2.08565 A22 2.11478 0.00203 0.00022 0.01970 0.01936 2.13414 A23 2.13393 -0.00095 -0.00328 0.00070 -0.00314 2.13079 A24 2.03362 -0.00101 0.00268 -0.01765 -0.01553 2.01809 D1 -3.10725 -0.00138 -0.01387 0.02207 0.00821 -3.09903 D2 -0.02225 -0.00058 -0.00757 0.02495 0.01735 -0.00489 D3 0.00160 0.00042 -0.00301 0.01013 0.00714 0.00874 D4 3.08660 0.00122 0.00329 0.01301 0.01628 3.10288 D5 -1.80871 -0.00041 -0.02068 -0.03587 -0.05656 -1.86527 D6 2.45157 0.00003 -0.01650 -0.03561 -0.05213 2.39944 D7 0.34320 -0.00131 -0.02487 -0.04190 -0.06678 0.27642 D8 1.27845 0.00034 -0.01458 -0.03337 -0.04794 1.23051 D9 -0.74446 0.00078 -0.01040 -0.03312 -0.04351 -0.78797 D10 -2.85283 -0.00056 -0.01876 -0.03941 -0.05816 -2.91099 D11 -0.92095 0.00016 -0.00481 0.02563 0.02084 -0.90011 D12 -2.96603 0.00042 -0.00772 0.05431 0.04668 -2.91936 D13 1.23441 -0.00017 -0.00309 0.01624 0.01281 1.24722 D14 1.21518 -0.00002 -0.00807 0.02218 0.01422 1.22940 D15 -0.82991 0.00024 -0.01098 0.05086 0.04006 -0.78985 D16 -2.91265 -0.00035 -0.00636 0.01279 0.00620 -2.90645 D17 -3.04086 -0.00050 -0.01187 0.02730 0.01558 -3.02528 D18 1.19724 -0.00023 -0.01479 0.05598 0.04142 1.23866 D19 -0.88550 -0.00083 -0.01016 0.01791 0.00756 -0.87795 D20 -1.13121 0.00054 -0.06596 -0.11094 -0.17679 -1.30799 D21 1.94905 0.00134 -0.05178 -0.10317 -0.15490 1.79416 D22 1.01318 0.00001 -0.06108 -0.13237 -0.19341 0.81976 D23 -2.18975 0.00080 -0.04690 -0.12460 -0.17152 -2.36127 D24 3.08269 -0.00141 -0.06207 -0.15455 -0.21669 2.86600 D25 -0.12023 -0.00061 -0.04790 -0.14678 -0.19480 -0.31503 D26 0.09386 -0.00238 -0.00828 -0.06525 -0.07356 0.02030 D27 -3.09363 -0.00025 -0.01576 0.00827 -0.00754 -3.10116 D28 -3.11015 -0.00176 0.00614 -0.05795 -0.05177 3.12127 D29 -0.01445 0.00037 -0.00135 0.01557 0.01426 -0.00020 Item Value Threshold Converged? Maximum Force 0.008273 0.000450 NO RMS Force 0.001737 0.000300 NO Maximum Displacement 0.355176 0.001800 NO RMS Displacement 0.094200 0.001200 NO Predicted change in Energy=-7.839182D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.026337 0.513741 1.232119 2 1 0 -2.096393 -0.524670 1.491474 3 1 0 -2.891629 1.109275 1.455282 4 6 0 -0.938139 1.039099 0.707638 5 1 0 -0.915700 2.097276 0.505407 6 6 0 0.344720 0.303804 0.400048 7 1 0 1.092581 0.598974 1.132847 8 1 0 0.711547 0.630674 -0.570829 9 6 0 0.213028 -1.246947 0.383069 10 1 0 -0.261999 -1.566061 1.303233 11 1 0 1.207931 -1.679569 0.380847 12 6 0 -0.557237 -1.750550 -0.820812 13 1 0 -1.622941 -1.611225 -0.796938 14 6 0 0.003363 -2.295596 -1.884337 15 1 0 1.065256 -2.438838 -1.963314 16 1 0 -0.571593 -2.608092 -2.734644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072600 0.000000 3 H 1.073869 1.817550 0.000000 4 C 1.317291 2.097934 2.092850 0.000000 5 H 2.066206 3.039896 2.404726 1.077563 0.000000 6 C 2.521572 2.799396 3.498036 1.510297 2.194607 7 H 3.121661 3.400110 4.029677 2.120927 2.582979 8 H 3.280290 3.670483 4.161378 2.126676 2.440725 9 C 2.972484 2.661517 4.042316 2.580026 3.531689 10 H 2.728281 2.117765 3.754397 2.756583 3.805771 11 H 3.999471 3.672308 5.073309 3.479018 4.334730 12 C 3.391135 3.036190 4.336887 3.203652 4.085721 13 H 2.965685 2.577128 3.752758 3.123607 3.993655 14 C 4.660940 4.352156 5.579175 4.327234 5.084573 15 H 5.337271 5.059212 6.319245 4.821164 5.531284 16 H 5.253316 4.952346 6.062744 5.028484 5.723358 6 7 8 9 10 6 C 0.000000 7 H 1.087849 0.000000 8 H 1.088121 1.746053 0.000000 9 C 1.556426 2.177890 2.164233 0.000000 10 H 2.163388 2.559550 3.047219 1.083598 0.000000 11 H 2.163163 2.402201 2.547412 1.084896 1.739074 12 C 2.554289 3.472599 2.709710 1.515339 2.152387 13 H 2.995297 3.997888 3.244545 2.212667 2.502983 14 C 3.477330 4.320687 3.284796 2.506942 3.280739 15 H 3.691441 4.337656 3.389104 2.766299 3.632311 16 H 4.375507 5.292658 4.100993 3.491200 4.181642 11 12 13 14 15 11 H 0.000000 12 C 2.136549 0.000000 13 H 3.066869 1.075038 0.000000 14 C 2.638472 1.320013 2.072599 0.000000 15 H 2.468185 2.100366 3.044960 1.074417 0.000000 16 H 3.706095 2.097221 2.419458 1.072963 1.817380 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 2.034626 -0.958988 -0.169134 2 1 0 1.458976 -1.293727 -1.009996 3 1 0 2.881226 -1.567522 0.088062 4 6 0 1.749113 0.146807 0.487338 5 1 0 2.389076 0.450778 1.299244 6 6 0 0.615464 1.095984 0.179283 7 1 0 1.034093 1.996433 -0.264966 8 1 0 0.146771 1.396783 1.114085 9 6 0 -0.480605 0.511382 -0.758446 10 1 0 -0.002240 0.103295 -1.640952 11 1 0 -1.116405 1.322705 -1.096844 12 6 0 -1.329247 -0.540668 -0.073427 13 1 0 -0.870928 -1.502251 0.071509 14 6 0 -2.550660 -0.327857 0.379669 15 1 0 -3.044011 0.620910 0.275656 16 1 0 -3.108698 -1.087361 0.892501 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1433095 2.0007066 1.7980689 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 219.6714378566 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: "\\ic.ac.uk\homes\yq711\Desktop\phy com\react gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 0.011247 -0.000130 0.006629 Ang= 1.50 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=4723274. 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) = -231.688573342 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0019 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 0.000044035 0.001495182 0.001963750 2 1 -0.001397534 0.000188854 -0.001187379 3 1 0.000680749 0.000479995 -0.000903532 4 6 -0.003299522 0.001304573 0.003212487 5 1 -0.000292899 -0.000971808 -0.001021556 6 6 -0.000390465 -0.004013830 -0.005419246 7 1 -0.000080450 -0.001216715 0.000296636 8 1 -0.000160363 -0.001360481 0.001699201 9 6 0.003972187 0.001884155 0.000508552 10 1 -0.000112230 -0.001553667 -0.000450133 11 1 0.000104199 0.000851914 -0.001341543 12 6 0.002057424 0.000859640 -0.002397998 13 1 0.000571687 0.000216039 0.000037959 14 6 -0.000933307 0.002560334 0.003050564 15 1 0.000552616 -0.000396653 0.001454743 16 1 -0.001316129 -0.000327531 0.000497494 ------------------------------------------------------------------- Cartesian Forces: Max 0.005419246 RMS 0.001739274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007260273 RMS 0.002028860 Search for a local minimum. Step number 16 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 14 16 15 DE= 2.13D-04 DEPred=-7.84D-04 R=-2.72D-01 Trust test=-2.72D-01 RLast= 4.99D-01 DXMaxT set to 1.50D+00 ITU= -1 0 1 1 0 1 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00087 0.00282 0.00699 0.01305 0.01791 Eigenvalues --- 0.02644 0.02732 0.02864 0.03445 0.03814 Eigenvalues --- 0.04867 0.05152 0.05410 0.09254 0.09618 Eigenvalues --- 0.12102 0.13002 0.14165 0.15431 0.15865 Eigenvalues --- 0.16021 0.16067 0.16461 0.18133 0.21802 Eigenvalues --- 0.23119 0.25410 0.27989 0.32606 0.36362 Eigenvalues --- 0.36966 0.37013 0.37108 0.37170 0.37232 Eigenvalues --- 0.37249 0.37255 0.37345 0.38966 0.43736 Eigenvalues --- 0.55051 0.64667 RFO step: Lambda=-1.60514484D-03 EMin= 8.74442117D-04 Quartic linear search produced a step of -0.57660. Iteration 1 RMS(Cart)= 0.09888027 RMS(Int)= 0.03243490 Iteration 2 RMS(Cart)= 0.05356440 RMS(Int)= 0.00169008 Iteration 3 RMS(Cart)= 0.00262890 RMS(Int)= 0.00018487 Iteration 4 RMS(Cart)= 0.00000292 RMS(Int)= 0.00018485 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02692 -0.00038 0.00067 -0.00050 0.00017 2.02709 R2 2.02932 -0.00047 -0.00097 -0.00030 -0.00127 2.02805 R3 2.48932 -0.00036 -0.00177 -0.00013 -0.00190 2.48741 R4 2.03630 -0.00077 -0.00110 -0.00129 -0.00238 2.03391 R5 2.85405 0.00526 0.00210 0.01400 0.01610 2.87015 R6 2.05574 -0.00019 0.00028 -0.00018 0.00010 2.05584 R7 2.05625 -0.00198 -0.00399 -0.00583 -0.00982 2.04643 R8 2.94122 -0.00451 -0.00820 -0.02240 -0.03060 2.91062 R9 2.04770 0.00012 0.00046 0.00431 0.00478 2.05248 R10 2.05016 -0.00024 -0.00389 0.00279 -0.00110 2.04906 R11 2.86358 -0.00354 -0.00038 -0.01029 -0.01067 2.85290 R12 2.03153 -0.00054 -0.00360 0.00562 0.00201 2.03354 R13 2.49446 -0.00551 -0.00483 -0.00507 -0.00989 2.48457 R14 2.03035 0.00049 0.00259 -0.00427 -0.00168 2.02867 R15 2.02761 0.00041 0.00042 0.00154 0.00197 2.02957 A1 2.01974 0.00006 0.00160 0.00596 0.00715 2.02689 A2 2.13688 0.00200 0.00633 0.00480 0.01072 2.14760 A3 2.12611 -0.00201 -0.00792 -0.00928 -0.01760 2.10850 A4 2.07552 -0.00308 -0.00332 -0.00209 -0.00552 2.07000 A5 2.20013 0.00650 0.01188 0.01037 0.02214 2.22227 A6 2.00665 -0.00339 -0.00876 -0.00698 -0.01585 1.99080 A7 1.89088 -0.00157 -0.00349 -0.00767 -0.01096 1.87992 A8 1.89845 -0.00175 -0.00135 0.00335 0.00150 1.89994 A9 1.99921 0.00726 0.01089 0.01531 0.02602 2.02524 A10 1.86270 0.00121 0.00435 -0.01503 -0.01064 1.85205 A11 1.91332 -0.00306 0.00078 -0.02015 -0.01920 1.89411 A12 1.89451 -0.00242 -0.01144 0.02210 0.01033 1.90485 A13 1.89784 0.00212 0.01593 0.00491 0.02075 1.91860 A14 1.89625 0.00043 -0.00659 -0.00190 -0.00823 1.88803 A15 1.96362 -0.00308 -0.02223 0.02413 0.00201 1.96563 A16 1.86118 -0.00015 0.00829 0.00329 0.01151 1.87269 A17 1.93257 -0.00003 0.00676 -0.01907 -0.01255 1.92002 A18 1.90921 0.00088 -0.00133 -0.01211 -0.01309 1.89612 A19 2.02994 0.00037 0.01804 -0.05425 -0.03650 1.99345 A20 2.16692 -0.00111 -0.02276 0.05760 0.03455 2.20147 A21 2.08565 0.00075 0.00417 -0.00129 0.00258 2.08823 A22 2.13414 -0.00082 -0.01116 0.01232 0.00093 2.13507 A23 2.13079 -0.00082 0.00181 -0.01684 -0.01525 2.11554 A24 2.01809 0.00167 0.00895 0.00495 0.01367 2.03177 D1 -3.09903 -0.00163 -0.00474 -0.06806 -0.07284 3.11131 D2 -0.00489 -0.00098 -0.01001 -0.03314 -0.04310 -0.04799 D3 0.00874 0.00011 -0.00412 -0.01298 -0.01715 -0.00841 D4 3.10288 0.00075 -0.00939 0.02194 0.01259 3.11547 D5 -1.86527 -0.00041 0.03261 0.01820 0.05086 -1.81440 D6 2.39944 -0.00007 0.03006 0.03830 0.06841 2.46785 D7 0.27642 -0.00058 0.03850 -0.00319 0.03530 0.31171 D8 1.23051 0.00020 0.02764 0.05202 0.07965 1.31016 D9 -0.78797 0.00055 0.02509 0.07212 0.09720 -0.69077 D10 -2.91099 0.00004 0.03353 0.03062 0.06408 -2.84691 D11 -0.90011 0.00041 -0.01202 -0.00517 -0.01709 -0.91719 D12 -2.91936 -0.00077 -0.02691 -0.01069 -0.03753 -2.95689 D13 1.24722 -0.00019 -0.00739 -0.00970 -0.01678 1.23044 D14 1.22940 0.00116 -0.00820 -0.01972 -0.02802 1.20138 D15 -0.78985 -0.00002 -0.02310 -0.02524 -0.04847 -0.83832 D16 -2.90645 0.00056 -0.00357 -0.02426 -0.02772 -2.93417 D17 -3.02528 -0.00044 -0.00899 -0.03633 -0.04550 -3.07078 D18 1.23866 -0.00162 -0.02388 -0.04185 -0.06595 1.17271 D19 -0.87795 -0.00104 -0.00436 -0.04086 -0.04519 -0.92314 D20 -1.30799 -0.00011 0.10194 0.16712 0.26920 -1.03879 D21 1.79416 0.00026 0.08931 0.22836 0.31750 2.11166 D22 0.81976 0.00043 0.11152 0.17665 0.28828 1.10805 D23 -2.36127 0.00080 0.09890 0.23789 0.33658 -2.02469 D24 2.86600 0.00076 0.12494 0.16205 0.28722 -3.12997 D25 -0.31503 0.00113 0.11232 0.22329 0.33551 0.02048 D26 0.02030 0.00059 0.04242 -0.05591 -0.01373 0.00657 D27 -3.10116 -0.00072 0.00435 -0.08279 -0.07867 3.10335 D28 3.12127 0.00096 0.02985 0.00610 0.03618 -3.12574 D29 -0.00020 -0.00035 -0.00822 -0.02077 -0.02876 -0.02895 Item Value Threshold Converged? Maximum Force 0.007260 0.000450 NO RMS Force 0.002029 0.000300 NO Maximum Displacement 0.655211 0.001800 NO RMS Displacement 0.147344 0.001200 NO Predicted change in Energy=-1.245061D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.058337 0.498602 1.282046 2 1 0 -2.147972 -0.549756 1.490801 3 1 0 -2.920116 1.099544 1.501035 4 6 0 -0.974438 1.037455 0.764938 5 1 0 -0.972405 2.093740 0.558342 6 6 0 0.330999 0.338020 0.428145 7 1 0 1.054121 0.598193 1.198168 8 1 0 0.717849 0.745668 -0.497543 9 6 0 0.266373 -1.196767 0.316042 10 1 0 -0.186703 -1.614512 1.210404 11 1 0 1.281143 -1.574983 0.261926 12 6 0 -0.486570 -1.658402 -0.908351 13 1 0 -1.507644 -1.321464 -0.951722 14 6 0 -0.009446 -2.413770 -1.872929 15 1 0 0.997624 -2.785561 -1.866203 16 1 0 -0.628018 -2.724711 -2.694007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072692 0.000000 3 H 1.073196 1.821127 0.000000 4 C 1.316283 2.103164 2.081191 0.000000 5 H 2.060937 3.039656 2.381318 1.076301 0.000000 6 C 2.542413 2.839486 3.507244 1.518817 2.190517 7 H 3.115180 3.414208 4.017168 2.120304 2.598624 8 H 3.306840 3.720829 4.165854 2.131393 2.406066 9 C 3.035080 2.761836 4.102555 2.594777 3.524303 10 H 2.823720 2.249201 3.862915 2.802123 3.846250 11 H 4.061099 3.784185 5.132160 3.487908 4.315770 12 C 3.452674 3.121743 4.396994 3.210227 4.057807 13 H 2.933534 2.640354 3.724564 2.965759 3.772319 14 C 4.757492 4.400286 5.674417 4.449776 5.211143 15 H 5.480519 5.114985 6.463824 5.042557 5.793704 16 H 5.314560 4.955129 6.121847 5.122323 5.823559 6 7 8 9 10 6 C 0.000000 7 H 1.087901 0.000000 8 H 1.082926 1.735011 0.000000 9 C 1.540232 2.149551 2.153788 0.000000 10 H 2.166177 2.536898 3.050532 1.086126 0.000000 11 H 2.142424 2.377137 2.505895 1.084313 1.748069 12 C 2.537783 3.450126 2.720099 1.509692 2.140320 13 H 2.835230 3.856131 3.071178 2.184012 2.550598 14 C 3.603220 4.431109 3.521745 2.519676 3.190168 15 H 3.932579 4.565451 3.797509 2.796639 3.498499 16 H 4.477484 5.387049 4.321960 3.492126 4.083102 11 12 13 14 15 11 H 0.000000 12 C 2.121631 0.000000 13 H 3.051974 1.076104 0.000000 14 C 2.631879 1.314777 2.070351 0.000000 15 H 2.464714 2.095423 3.042404 1.073528 0.000000 16 H 3.701933 2.084607 2.403830 1.074004 1.825287 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 2.063950 -0.981777 -0.242322 2 1 0 1.457281 -1.326553 -1.057031 3 1 0 2.911746 -1.590933 0.006519 4 6 0 1.792366 0.108230 0.443775 5 1 0 2.434387 0.372796 1.266111 6 6 0 0.658347 1.089440 0.202875 7 1 0 1.080708 1.974043 -0.268948 8 1 0 0.268791 1.415823 1.159144 9 6 0 -0.504469 0.578205 -0.668223 10 1 0 -0.119860 0.181182 -1.603166 11 1 0 -1.139820 1.421989 -0.913364 12 6 0 -1.339031 -0.466751 0.032307 13 1 0 -0.790736 -1.344302 0.327733 14 6 0 -2.626774 -0.388501 0.285755 15 1 0 -3.218093 0.459924 -0.002307 16 1 0 -3.150735 -1.197049 0.760305 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3736903 1.9381407 1.7254935 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 218.9016141735 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= 9.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\react gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.005976 -0.003313 0.008216 Ang= -1.22 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999828 -0.018229 -0.002930 0.001685 Ang= -2.12 deg. Keep R1 ints in memory in canonical form, NReq=4723217. 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) = -231.689156862 A.U. after 11 cycles NFock= 11 Conv=0.61D-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 -0.000563930 -0.000106803 -0.001837935 2 1 0.000507748 0.000087998 0.001297721 3 1 -0.000428253 -0.000409428 0.000361335 4 6 0.001596417 -0.000686566 -0.001994194 5 1 0.000287794 0.000585108 0.001347034 6 6 -0.001856751 0.002701405 0.003109794 7 1 -0.000088509 0.000436750 0.000564618 8 1 -0.000219703 -0.000475446 -0.002164345 9 6 0.004991627 -0.004093591 -0.003720604 10 1 0.000188358 0.000560134 -0.000569860 11 1 0.000692312 -0.000643300 0.001525892 12 6 -0.007467619 0.003507935 0.003671278 13 1 0.000154663 -0.000576875 -0.002026071 14 6 -0.000313401 -0.002716947 0.001580966 15 1 0.001205630 0.000402108 -0.000175530 16 1 0.001313616 0.001427518 -0.000970100 ------------------------------------------------------------------- Cartesian Forces: Max 0.007467619 RMS 0.002056596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006184538 RMS 0.001300982 Search for a local minimum. Step number 17 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 15 17 DE= -3.70D-04 DEPred=-1.25D-03 R= 2.97D-01 Trust test= 2.97D-01 RLast= 3.77D-01 DXMaxT set to 1.50D+00 ITU= 0 -1 0 1 1 0 1 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00113 0.00279 0.00705 0.01335 0.01783 Eigenvalues --- 0.02678 0.02747 0.03085 0.03453 0.03774 Eigenvalues --- 0.04889 0.05133 0.05257 0.09439 0.09891 Eigenvalues --- 0.13024 0.13654 0.15160 0.15588 0.15808 Eigenvalues --- 0.16025 0.16101 0.16389 0.19938 0.21782 Eigenvalues --- 0.23183 0.25203 0.27996 0.32533 0.36383 Eigenvalues --- 0.36986 0.37061 0.37108 0.37166 0.37239 Eigenvalues --- 0.37247 0.37256 0.37319 0.38816 0.43803 Eigenvalues --- 0.54974 0.64224 RFO step: Lambda=-3.06629164D-04 EMin= 1.13170839D-03 Quartic linear search produced a step of -0.40369. Iteration 1 RMS(Cart)= 0.05075552 RMS(Int)= 0.00141417 Iteration 2 RMS(Cart)= 0.00232280 RMS(Int)= 0.00011157 Iteration 3 RMS(Cart)= 0.00000321 RMS(Int)= 0.00011155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02709 0.00012 0.00040 -0.00132 -0.00092 2.02618 R2 2.02805 0.00019 -0.00017 0.00060 0.00043 2.02848 R3 2.48741 0.00050 -0.00047 0.00169 0.00122 2.48864 R4 2.03391 0.00032 0.00019 0.00061 0.00081 2.03472 R5 2.87015 -0.00163 -0.00503 0.00069 -0.00434 2.86581 R6 2.05584 0.00045 0.00016 -0.00015 0.00001 2.05584 R7 2.04643 0.00159 0.00117 0.00403 0.00521 2.05164 R8 2.91062 0.00214 0.00661 0.00719 0.01381 2.92442 R9 2.05248 -0.00076 -0.00160 -0.00139 -0.00299 2.04949 R10 2.04906 0.00080 -0.00228 0.00244 0.00016 2.04921 R11 2.85290 0.00023 0.00404 -0.00154 0.00250 2.85540 R12 2.03354 -0.00025 -0.00334 0.00160 -0.00173 2.03181 R13 2.48457 0.00099 0.00062 0.00176 0.00237 2.48694 R14 2.02867 0.00099 0.00249 -0.00002 0.00247 2.03114 R15 2.02957 -0.00043 -0.00050 -0.00058 -0.00108 2.02849 A1 2.02689 -0.00043 -0.00176 -0.00243 -0.00415 2.02274 A2 2.14760 -0.00046 0.00010 -0.00230 -0.00215 2.14546 A3 2.10850 0.00091 0.00157 0.00485 0.00646 2.11497 A4 2.07000 0.00045 -0.00010 -0.00119 -0.00124 2.06876 A5 2.22227 -0.00137 -0.00062 -0.00199 -0.00257 2.21970 A6 1.99080 0.00091 0.00027 0.00318 0.00349 1.99429 A7 1.87992 -0.00001 0.00198 0.00225 0.00425 1.88417 A8 1.89994 0.00055 -0.00155 -0.00059 -0.00203 1.89792 A9 2.02524 -0.00091 -0.00288 -0.00088 -0.00370 2.02153 A10 1.85205 0.00039 0.00734 0.00122 0.00850 1.86055 A11 1.89411 0.00081 0.00830 -0.00299 0.00528 1.89939 A12 1.90485 -0.00070 -0.01218 0.00119 -0.01096 1.89389 A13 1.91860 0.00014 0.00277 -0.01260 -0.01000 1.90860 A14 1.88803 0.00096 -0.00129 0.01106 0.00983 1.89786 A15 1.96563 -0.00237 -0.01637 0.00590 -0.01053 1.95511 A16 1.87269 -0.00067 0.00115 -0.00510 -0.00384 1.86885 A17 1.92002 0.00050 0.00980 -0.01048 -0.00081 1.91922 A18 1.89612 0.00154 0.00435 0.01142 0.01595 1.91207 A19 1.99345 0.00515 0.02736 0.00165 0.02924 2.02269 A20 2.20147 -0.00618 -0.02988 -0.00056 -0.03021 2.17126 A21 2.08823 0.00104 0.00188 -0.00116 0.00095 2.08918 A22 2.13507 -0.00075 -0.00819 0.00423 -0.00427 2.13080 A23 2.11554 0.00112 0.00743 0.00202 0.00914 2.12468 A24 2.03177 -0.00028 0.00075 -0.00451 -0.00407 2.02770 D1 3.11131 0.00141 0.02609 0.01406 0.04014 -3.13174 D2 -0.04799 0.00096 0.01039 0.01370 0.02410 -0.02389 D3 -0.00841 0.00012 0.00404 0.00680 0.01083 0.00242 D4 3.11547 -0.00032 -0.01166 0.00644 -0.00521 3.11026 D5 -1.81440 0.00017 0.00230 -0.06811 -0.06581 -1.88021 D6 2.46785 -0.00056 -0.00657 -0.07042 -0.07698 2.39087 D7 0.31171 0.00059 0.01271 -0.07087 -0.05816 0.25356 D8 1.31016 -0.00027 -0.01280 -0.06849 -0.08130 1.22886 D9 -0.69077 -0.00100 -0.02168 -0.07080 -0.09247 -0.78324 D10 -2.84691 0.00016 -0.00239 -0.07125 -0.07365 -2.92056 D11 -0.91719 0.00006 -0.00152 0.01195 0.01038 -0.90681 D12 -2.95689 0.00025 -0.00369 0.01868 0.01493 -2.94196 D13 1.23044 -0.00085 0.00160 -0.00667 -0.00503 1.22541 D14 1.20138 0.00005 0.00557 0.01197 0.01749 1.21887 D15 -0.83832 0.00023 0.00339 0.01870 0.02204 -0.81628 D16 -2.93417 -0.00087 0.00869 -0.00666 0.00208 -2.93209 D17 -3.07078 0.00057 0.01208 0.01243 0.02452 -3.04625 D18 1.17271 0.00075 0.00990 0.01916 0.02907 1.20178 D19 -0.92314 -0.00035 0.01519 -0.00620 0.00911 -0.91403 D20 -1.03879 0.00107 -0.03731 -0.02863 -0.06610 -1.10489 D21 2.11166 0.00033 -0.06564 -0.02022 -0.08578 2.02588 D22 1.10805 -0.00005 -0.03830 -0.04845 -0.08679 1.02126 D23 -2.02469 -0.00079 -0.06663 -0.04004 -0.10646 -2.13116 D24 -3.12997 0.00032 -0.02847 -0.05388 -0.08253 3.07069 D25 0.02048 -0.00042 -0.05680 -0.04547 -0.10220 -0.08172 D26 0.00657 -0.00028 0.03524 -0.03296 0.00247 0.00903 D27 3.10335 0.00215 0.03480 0.01526 0.05025 -3.12959 D28 -3.12574 -0.00107 0.00629 -0.02414 -0.01803 3.13942 D29 -0.02895 0.00135 0.00585 0.02408 0.02975 0.00080 Item Value Threshold Converged? Maximum Force 0.006185 0.000450 NO RMS Force 0.001301 0.000300 NO Maximum Displacement 0.202050 0.001800 NO RMS Displacement 0.051277 0.001200 NO Predicted change in Energy=-4.527516D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.056230 0.497434 1.244804 2 1 0 -2.151714 -0.552452 1.440381 3 1 0 -2.914683 1.097859 1.478873 4 6 0 -0.959290 1.037584 0.755658 5 1 0 -0.937568 2.102074 0.595251 6 6 0 0.337400 0.329268 0.414011 7 1 0 1.078201 0.607263 1.160650 8 1 0 0.700013 0.705266 -0.537745 9 6 0 0.262010 -1.214457 0.335911 10 1 0 -0.189284 -1.598688 1.244169 11 1 0 1.270384 -1.610575 0.289119 12 6 0 -0.521828 -1.683183 -0.867858 13 1 0 -1.559902 -1.404007 -0.889956 14 6 0 -0.012923 -2.380807 -1.860975 15 1 0 1.019662 -2.678641 -1.879219 16 1 0 -0.607786 -2.682643 -2.701981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072207 0.000000 3 H 1.073425 1.818552 0.000000 4 C 1.316929 2.102126 2.085721 0.000000 5 H 2.061115 3.038899 2.387094 1.076728 0.000000 6 C 2.539284 2.833118 3.507236 1.516522 2.191172 7 H 3.137483 3.443188 4.035477 2.121453 2.572443 8 H 3.289004 3.691502 4.157752 2.129933 2.432370 9 C 3.021737 2.735721 4.092010 2.596045 3.536329 10 H 2.806994 2.232542 3.841127 2.789531 3.831014 11 H 4.052579 3.762417 5.125028 3.493114 4.330419 12 C 3.401885 3.043526 4.355123 3.198398 4.079424 13 H 2.901555 2.550658 3.702177 3.005020 3.858205 14 C 4.701621 4.337771 5.628136 4.407695 5.194636 15 H 5.413694 5.059451 6.404514 4.966805 5.727913 16 H 5.271431 4.907197 6.090444 5.091062 5.820139 6 7 8 9 10 6 C 0.000000 7 H 1.087905 0.000000 8 H 1.085681 1.742750 0.000000 9 C 1.547537 2.159868 2.154173 0.000000 10 H 2.164157 2.545529 3.045369 1.084542 0.000000 11 H 2.156165 2.390671 2.524311 1.084397 1.744389 12 C 2.536024 3.452692 2.703065 1.511015 2.139715 13 H 2.881723 3.899972 3.111318 2.204097 2.543813 14 C 3.555671 4.387407 3.432647 2.502453 3.206981 15 H 3.843423 4.476762 3.654115 2.761281 3.519005 16 H 4.435582 5.346584 4.227551 3.484380 4.113660 11 12 13 14 15 11 H 0.000000 12 C 2.134453 0.000000 13 H 3.073013 1.075187 0.000000 14 C 2.619740 1.316034 2.071270 0.000000 15 H 2.430085 2.095227 3.042612 1.074835 0.000000 16 H 3.691007 2.090530 2.413477 1.073432 1.823606 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 2.038596 -0.985210 -0.218714 2 1 0 1.420914 -1.340064 -1.020072 3 1 0 2.894950 -1.588532 0.015597 4 6 0 1.784118 0.123994 0.444016 5 1 0 2.457457 0.419023 1.230727 6 6 0 0.642757 1.093386 0.204406 7 1 0 1.056467 1.994491 -0.243244 8 1 0 0.226714 1.386333 1.163465 9 6 0 -0.506777 0.573116 -0.691564 10 1 0 -0.094332 0.186897 -1.617283 11 1 0 -1.149545 1.406564 -0.952581 12 6 0 -1.321254 -0.497495 -0.003389 13 1 0 -0.795767 -1.403351 0.240157 14 6 0 -2.593098 -0.376439 0.312368 15 1 0 -3.154739 0.512344 0.088998 16 1 0 -3.128168 -1.161818 0.811503 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2695176 1.9741190 1.7531858 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 219.3051039121 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= 9.17D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\react gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003055 -0.000498 -0.000669 Ang= 0.36 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=4723189. 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) = -231.689536798 A.U. after 11 cycles NFock= 11 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 0.000432335 0.000513941 0.000144364 2 1 -0.000066211 -0.000409984 -0.000012678 3 1 0.000022356 0.000050999 -0.000180931 4 6 0.000009623 -0.000439997 0.000639684 5 1 0.000170316 -0.000009515 -0.000245458 6 6 -0.000422788 -0.000427246 -0.000392971 7 1 -0.000085579 0.000295107 0.000127840 8 1 -0.000012741 -0.000247495 0.000050428 9 6 -0.000815555 0.000698189 -0.000239163 10 1 0.000143659 -0.000236810 0.000677907 11 1 -0.000009389 0.000212699 -0.000622930 12 6 -0.000324476 -0.000360835 0.000738109 13 1 0.000684080 0.000397120 -0.000371159 14 6 0.000350829 0.000057442 -0.000587483 15 1 -0.000003425 -0.000034414 0.000292278 16 1 -0.000073035 -0.000059200 -0.000017839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815555 RMS 0.000363819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000663650 RMS 0.000282742 Search for a local minimum. Step number 18 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 16 15 17 18 DE= -3.80D-04 DEPred=-4.53D-04 R= 8.39D-01 TightC=F SS= 1.41D+00 RLast= 3.06D-01 DXNew= 2.5227D+00 9.1933D-01 Trust test= 8.39D-01 RLast= 3.06D-01 DXMaxT set to 1.50D+00 ITU= 1 0 -1 0 1 1 0 1 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00163 0.00259 0.00741 0.01331 0.01818 Eigenvalues --- 0.02684 0.02775 0.03040 0.03370 0.03847 Eigenvalues --- 0.04846 0.05237 0.05430 0.09313 0.09884 Eigenvalues --- 0.13023 0.13185 0.15059 0.15643 0.15885 Eigenvalues --- 0.16027 0.16079 0.16538 0.20281 0.21775 Eigenvalues --- 0.23153 0.25417 0.27874 0.31870 0.36326 Eigenvalues --- 0.36999 0.37052 0.37104 0.37202 0.37243 Eigenvalues --- 0.37249 0.37332 0.37404 0.38635 0.43368 Eigenvalues --- 0.55262 0.64396 RFO step: Lambda=-1.70210219D-04 EMin= 1.63088628D-03 Quartic linear search produced a step of -0.13565. Iteration 1 RMS(Cart)= 0.05611486 RMS(Int)= 0.00197362 Iteration 2 RMS(Cart)= 0.00264802 RMS(Int)= 0.00001350 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00001333 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02618 0.00041 0.00012 0.00166 0.00179 2.02797 R2 2.02848 -0.00003 -0.00006 -0.00003 -0.00008 2.02839 R3 2.48864 -0.00041 -0.00017 -0.00073 -0.00089 2.48774 R4 2.03472 0.00003 -0.00011 0.00015 0.00004 2.03476 R5 2.86581 -0.00055 0.00059 -0.00290 -0.00231 2.86350 R6 2.05584 0.00010 0.00000 0.00032 0.00031 2.05616 R7 2.05164 -0.00013 -0.00071 0.00023 -0.00048 2.05116 R8 2.92442 -0.00066 -0.00187 -0.00122 -0.00309 2.92133 R9 2.04949 0.00059 0.00041 0.00152 0.00193 2.05142 R10 2.04921 -0.00006 -0.00002 0.00047 0.00045 2.04966 R11 2.85540 -0.00037 -0.00034 -0.00159 -0.00193 2.85348 R12 2.03181 -0.00055 0.00024 -0.00151 -0.00128 2.03053 R13 2.48694 0.00036 -0.00032 0.00076 0.00044 2.48738 R14 2.03114 0.00000 -0.00033 0.00052 0.00019 2.03133 R15 2.02849 0.00007 0.00015 0.00002 0.00017 2.02866 A1 2.02274 0.00007 0.00056 0.00033 0.00090 2.02365 A2 2.14546 0.00007 0.00029 -0.00044 -0.00014 2.14531 A3 2.11497 -0.00014 -0.00088 0.00012 -0.00074 2.11422 A4 2.06876 0.00012 0.00017 0.00200 0.00218 2.07093 A5 2.21970 0.00026 0.00035 -0.00271 -0.00236 2.21734 A6 1.99429 -0.00037 -0.00047 0.00072 0.00025 1.99454 A7 1.88417 -0.00046 -0.00058 -0.00152 -0.00210 1.88207 A8 1.89792 0.00018 0.00028 0.00302 0.00330 1.90122 A9 2.02153 0.00033 0.00050 -0.00272 -0.00221 2.01932 A10 1.86055 0.00006 -0.00115 0.00152 0.00036 1.86092 A11 1.89939 0.00027 -0.00072 0.00332 0.00260 1.90199 A12 1.89389 -0.00039 0.00149 -0.00325 -0.00175 1.89213 A13 1.90860 -0.00010 0.00136 0.00156 0.00292 1.91152 A14 1.89786 0.00002 -0.00133 -0.00040 -0.00177 1.89610 A15 1.95511 -0.00001 0.00143 -0.00500 -0.00358 1.95152 A16 1.86885 0.00008 0.00052 0.00047 0.00100 1.86986 A17 1.91922 0.00050 0.00011 0.00690 0.00703 1.92625 A18 1.91207 -0.00049 -0.00216 -0.00336 -0.00555 1.90653 A19 2.02269 0.00032 -0.00397 0.00470 0.00070 2.02339 A20 2.17126 -0.00051 0.00410 -0.00679 -0.00272 2.16854 A21 2.08918 0.00019 -0.00013 0.00193 0.00177 2.09095 A22 2.13080 -0.00031 0.00058 -0.00307 -0.00245 2.12835 A23 2.12468 0.00013 -0.00124 0.00203 0.00083 2.12551 A24 2.02770 0.00018 0.00055 0.00101 0.00160 2.02930 D1 -3.13174 -0.00011 -0.00544 0.00259 -0.00285 -3.13459 D2 -0.02389 -0.00004 -0.00327 0.00311 -0.00016 -0.02405 D3 0.00242 0.00010 -0.00147 0.00345 0.00198 0.00440 D4 3.11026 0.00017 0.00071 0.00397 0.00468 3.11494 D5 -1.88021 -0.00007 0.00893 0.01881 0.02774 -1.85247 D6 2.39087 0.00001 0.01044 0.01627 0.02671 2.41758 D7 0.25356 0.00015 0.00789 0.02010 0.02799 0.28155 D8 1.22886 0.00000 0.01103 0.01934 0.03036 1.25922 D9 -0.78324 0.00008 0.01254 0.01679 0.02933 -0.75391 D10 -2.92056 0.00022 0.00999 0.02062 0.03061 -2.88994 D11 -0.90681 0.00003 -0.00141 0.01109 0.00968 -0.89713 D12 -2.94196 -0.00003 -0.00203 0.00988 0.00785 -2.93411 D13 1.22541 0.00058 0.00068 0.01758 0.01826 1.24367 D14 1.21887 -0.00014 -0.00237 0.00977 0.00740 1.22627 D15 -0.81628 -0.00020 -0.00299 0.00856 0.00558 -0.81071 D16 -2.93209 0.00041 -0.00028 0.01627 0.01598 -2.91612 D17 -3.04625 -0.00013 -0.00333 0.01159 0.00827 -3.03798 D18 1.20178 -0.00019 -0.00394 0.01039 0.00645 1.20823 D19 -0.91403 0.00042 -0.00124 0.01809 0.01685 -0.89718 D20 -1.10489 0.00017 0.00897 0.09877 0.10774 -0.99716 D21 2.02588 -0.00013 0.01164 0.08028 0.09193 2.11781 D22 1.02126 0.00038 0.01177 0.10220 0.11397 1.13523 D23 -2.13116 0.00009 0.01444 0.08371 0.09816 -2.03299 D24 3.07069 0.00048 0.01119 0.10484 0.11601 -3.09648 D25 -0.08172 0.00019 0.01386 0.08635 0.10021 0.01849 D26 0.00903 0.00030 -0.00033 0.00419 0.00387 0.01290 D27 -3.12959 0.00010 -0.00682 0.01563 0.00883 -3.12076 D28 3.13942 -0.00001 0.00245 -0.01495 -0.01252 3.12690 D29 0.00080 -0.00020 -0.00404 -0.00351 -0.00755 -0.00676 Item Value Threshold Converged? Maximum Force 0.000664 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.220483 0.001800 NO RMS Displacement 0.055853 0.001200 NO Predicted change in Energy=-9.914742D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.050443 0.487430 1.280704 2 1 0 -2.128253 -0.562463 1.488860 3 1 0 -2.914012 1.078714 1.518986 4 6 0 -0.969847 1.036815 0.767336 5 1 0 -0.964098 2.099221 0.592277 6 6 0 0.327944 0.339825 0.412273 7 1 0 1.068824 0.613605 1.160632 8 1 0 0.687200 0.726336 -0.536253 9 6 0 0.256561 -1.201419 0.315926 10 1 0 -0.199193 -1.600483 1.216749 11 1 0 1.266957 -1.592944 0.268578 12 6 0 -0.509442 -1.652441 -0.904690 13 1 0 -1.516506 -1.287332 -0.988895 14 6 0 -0.010410 -2.419503 -1.850808 15 1 0 0.996726 -2.792799 -1.808220 16 1 0 -0.585550 -2.701265 -2.712363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073153 0.000000 3 H 1.073380 1.819831 0.000000 4 C 1.316457 2.102425 2.084828 0.000000 5 H 2.062025 3.040341 2.387967 1.076748 0.000000 6 C 2.536274 2.829499 3.504433 1.515298 2.190262 7 H 3.124127 3.422305 4.025882 2.118955 2.581251 8 H 3.294404 3.699846 4.161358 2.131090 2.425939 9 C 3.017495 2.733382 4.086428 2.591822 3.529958 10 H 2.791164 2.207442 3.826183 2.784101 3.829210 11 H 4.044441 3.752123 5.116813 3.488221 4.326022 12 C 3.424863 3.088315 4.372113 3.199960 4.064799 13 H 2.930179 2.653101 3.720304 2.963923 3.778094 14 C 4.734804 4.368895 5.658970 4.440871 5.224658 15 H 5.439356 5.060695 6.430613 5.016656 5.791293 16 H 5.315851 4.960311 6.133048 5.121447 5.840257 6 7 8 9 10 6 C 0.000000 7 H 1.088072 0.000000 8 H 1.085429 1.742918 0.000000 9 C 1.545901 2.160466 2.151254 0.000000 10 H 2.165606 2.552098 3.045126 1.085563 0.000000 11 H 2.153599 2.388279 2.522485 1.084635 1.746047 12 C 2.530758 3.448398 2.688174 1.509995 2.144635 13 H 2.830708 3.862378 3.019282 2.203113 2.588096 14 C 3.584678 4.408318 3.480089 2.499948 3.180620 15 H 3.897588 4.519167 3.754733 2.755419 3.464431 16 H 4.454890 5.359609 4.254855 3.482703 4.098647 11 12 13 14 15 11 H 0.000000 12 C 2.129716 0.000000 13 H 3.069577 1.074511 0.000000 14 C 2.608958 1.316266 2.071963 0.000000 15 H 2.413663 2.094116 3.042048 1.074935 0.000000 16 H 3.680511 2.091292 2.415828 1.073523 1.824678 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 2.050484 -0.979958 -0.239909 2 1 0 1.436666 -1.322281 -1.050896 3 1 0 2.903245 -1.588773 -0.006907 4 6 0 1.792376 0.118287 0.438542 5 1 0 2.458520 0.401306 1.235747 6 6 0 0.652230 1.088724 0.205203 7 1 0 1.065835 1.984914 -0.252698 8 1 0 0.244447 1.390263 1.164862 9 6 0 -0.505739 0.563575 -0.674079 10 1 0 -0.104895 0.159757 -1.598579 11 1 0 -1.144766 1.398468 -0.940595 12 6 0 -1.326000 -0.481396 0.043762 13 1 0 -0.786855 -1.341380 0.396354 14 6 0 -2.617597 -0.378649 0.275664 15 1 0 -3.187900 0.472518 -0.049534 16 1 0 -3.158823 -1.138291 0.807145 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4101816 1.9520514 1.7392092 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 219.2357447104 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= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\react gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001404 0.000247 0.000534 Ang= 0.17 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=4723231. 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) = -231.689593190 A.U. after 11 cycles NFock= 11 Conv=0.37D-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 -0.000445069 -0.000208847 0.000080288 2 1 -0.000098663 0.000333737 -0.000189138 3 1 0.000004555 -0.000003771 0.000108076 4 6 0.000045683 0.000115030 -0.000193526 5 1 -0.000042261 -0.000005744 0.000011397 6 6 0.000265430 -0.000265080 0.000311497 7 1 0.000124068 0.000046263 -0.000110859 8 1 -0.000061611 0.000186576 0.000035184 9 6 0.000269850 0.000090205 0.000363632 10 1 0.000214759 -0.000012469 -0.000216876 11 1 -0.000167405 -0.000103913 0.000088446 12 6 0.000213436 0.000135675 -0.000367892 13 1 -0.000299581 -0.000192012 0.000310872 14 6 0.000235278 0.000362314 -0.000497565 15 1 -0.000192332 -0.000255223 0.000102247 16 1 -0.000066138 -0.000222740 0.000164218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497565 RMS 0.000213226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000607025 RMS 0.000212235 Search for a local minimum. Step number 19 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 15 17 18 19 DE= -5.64D-05 DEPred=-9.91D-05 R= 5.69D-01 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 2.5227D+00 8.1017D-01 Trust test= 5.69D-01 RLast= 2.70D-01 DXMaxT set to 1.50D+00 ITU= 1 1 0 -1 0 1 1 0 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00172 0.00249 0.00859 0.01352 0.01894 Eigenvalues --- 0.02676 0.02764 0.03144 0.03742 0.03844 Eigenvalues --- 0.04863 0.05257 0.05442 0.09334 0.09941 Eigenvalues --- 0.12946 0.13611 0.15010 0.15603 0.15883 Eigenvalues --- 0.16023 0.16082 0.16436 0.19736 0.21944 Eigenvalues --- 0.23187 0.25250 0.27889 0.31729 0.36319 Eigenvalues --- 0.36985 0.37058 0.37101 0.37196 0.37243 Eigenvalues --- 0.37247 0.37315 0.37434 0.38540 0.44107 Eigenvalues --- 0.55222 0.63916 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-8.94810043D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70308 0.29692 Iteration 1 RMS(Cart)= 0.01728737 RMS(Int)= 0.00013810 Iteration 2 RMS(Cart)= 0.00018559 RMS(Int)= 0.00000411 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02797 -0.00036 -0.00053 -0.00044 -0.00097 2.02700 R2 2.02839 0.00002 0.00002 0.00009 0.00011 2.02851 R3 2.48774 0.00039 0.00027 0.00033 0.00059 2.48833 R4 2.03476 -0.00001 -0.00001 0.00011 0.00010 2.03486 R5 2.86350 0.00052 0.00069 0.00020 0.00088 2.86438 R6 2.05616 0.00002 -0.00009 0.00011 0.00002 2.05617 R7 2.05116 0.00002 0.00014 0.00029 0.00044 2.05160 R8 2.92133 0.00019 0.00092 0.00038 0.00130 2.92263 R9 2.05142 -0.00027 -0.00057 0.00007 -0.00050 2.05091 R10 2.04966 -0.00012 -0.00013 -0.00014 -0.00027 2.04939 R11 2.85348 0.00034 0.00057 0.00041 0.00098 2.85446 R12 2.03053 0.00019 0.00038 -0.00019 0.00019 2.03073 R13 2.48738 0.00022 -0.00013 0.00106 0.00093 2.48831 R14 2.03133 -0.00009 -0.00006 -0.00015 -0.00020 2.03113 R15 2.02866 -0.00004 -0.00005 -0.00007 -0.00012 2.02855 A1 2.02365 -0.00007 -0.00027 -0.00018 -0.00044 2.02320 A2 2.14531 0.00007 0.00004 -0.00006 -0.00001 2.14530 A3 2.11422 0.00000 0.00022 0.00024 0.00046 2.11468 A4 2.07093 -0.00034 -0.00065 -0.00057 -0.00121 2.06972 A5 2.21734 0.00061 0.00070 0.00170 0.00240 2.21974 A6 1.99454 -0.00026 -0.00007 -0.00107 -0.00115 1.99339 A7 1.88207 0.00007 0.00062 -0.00018 0.00044 1.88252 A8 1.90122 -0.00043 -0.00098 -0.00149 -0.00247 1.89875 A9 2.01932 0.00044 0.00066 0.00165 0.00231 2.02163 A10 1.86092 -0.00002 -0.00011 -0.00025 -0.00036 1.86056 A11 1.90199 -0.00022 -0.00077 0.00093 0.00016 1.90215 A12 1.89213 0.00012 0.00052 -0.00079 -0.00027 1.89186 A13 1.91152 0.00003 -0.00087 -0.00071 -0.00157 1.90995 A14 1.89610 0.00002 0.00052 0.00047 0.00100 1.89709 A15 1.95152 0.00018 0.00106 0.00117 0.00223 1.95376 A16 1.86986 -0.00007 -0.00030 -0.00075 -0.00105 1.86881 A17 1.92625 -0.00019 -0.00209 0.00061 -0.00148 1.92477 A18 1.90653 0.00002 0.00165 -0.00087 0.00077 1.90730 A19 2.02339 -0.00034 -0.00021 -0.00024 -0.00045 2.02294 A20 2.16854 0.00038 0.00081 -0.00017 0.00063 2.16917 A21 2.09095 -0.00004 -0.00053 0.00052 0.00000 2.09095 A22 2.12835 0.00007 0.00073 -0.00040 0.00031 2.12866 A23 2.12551 -0.00003 -0.00025 0.00062 0.00036 2.12586 A24 2.02930 -0.00004 -0.00048 -0.00015 -0.00065 2.02866 D1 -3.13459 -0.00016 0.00085 -0.00277 -0.00192 -3.13651 D2 -0.02405 -0.00011 0.00005 -0.00053 -0.00048 -0.02453 D3 0.00440 -0.00011 -0.00059 -0.00132 -0.00191 0.00249 D4 3.11494 -0.00006 -0.00139 0.00092 -0.00047 3.11447 D5 -1.85247 -0.00022 -0.00824 -0.01850 -0.02673 -1.87920 D6 2.41758 -0.00001 -0.00793 -0.01733 -0.02526 2.39232 D7 0.28155 -0.00015 -0.00831 -0.01629 -0.02460 0.25695 D8 1.25922 -0.00018 -0.00902 -0.01633 -0.02535 1.23388 D9 -0.75391 0.00003 -0.00871 -0.01517 -0.02388 -0.77779 D10 -2.88994 -0.00011 -0.00909 -0.01412 -0.02321 -2.91316 D11 -0.89713 -0.00021 -0.00287 -0.00443 -0.00731 -0.90444 D12 -2.93411 -0.00015 -0.00233 -0.00341 -0.00574 -2.93985 D13 1.24367 -0.00030 -0.00542 -0.00337 -0.00879 1.23488 D14 1.22627 0.00002 -0.00220 -0.00278 -0.00498 1.22129 D15 -0.81071 0.00008 -0.00166 -0.00176 -0.00342 -0.81412 D16 -2.91612 -0.00007 -0.00474 -0.00172 -0.00646 -2.92258 D17 -3.03798 -0.00005 -0.00246 -0.00301 -0.00547 -3.04345 D18 1.20823 0.00001 -0.00191 -0.00199 -0.00390 1.20433 D19 -0.89718 -0.00015 -0.00500 -0.00194 -0.00695 -0.90413 D20 -0.99716 -0.00011 -0.03199 0.02167 -0.01032 -1.00748 D21 2.11781 0.00013 -0.02730 0.02635 -0.00095 2.11686 D22 1.13523 -0.00008 -0.03384 0.02200 -0.01184 1.12338 D23 -2.03299 0.00016 -0.02915 0.02668 -0.00247 -2.03546 D24 -3.09648 -0.00027 -0.03445 0.02092 -0.01352 -3.11001 D25 0.01849 -0.00003 -0.02975 0.02560 -0.00415 0.01434 D26 0.01290 0.00015 -0.00115 0.00318 0.00203 0.01493 D27 -3.12076 -0.00037 -0.00262 -0.00741 -0.01003 -3.13079 D28 3.12690 0.00040 0.00372 0.00802 0.01174 3.13864 D29 -0.00676 -0.00012 0.00224 -0.00257 -0.00032 -0.00708 Item Value Threshold Converged? Maximum Force 0.000607 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.079046 0.001800 NO RMS Displacement 0.017290 0.001200 NO Predicted change in Energy=-2.240164D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.056557 0.485540 1.262883 2 1 0 -2.144048 -0.567547 1.447031 3 1 0 -2.918650 1.077471 1.505136 4 6 0 -0.966376 1.038142 0.772966 5 1 0 -0.953010 2.103951 0.620090 6 6 0 0.332120 0.342552 0.415743 7 1 0 1.074358 0.617524 1.162330 8 1 0 0.687768 0.731807 -0.533284 9 6 0 0.265469 -1.199421 0.316648 10 1 0 -0.181666 -1.600335 1.220643 11 1 0 1.276373 -1.588261 0.261921 12 6 0 -0.510161 -1.654010 -0.897189 13 1 0 -1.522971 -1.301535 -0.966257 14 6 0 -0.016643 -2.417787 -1.849517 15 1 0 0.992126 -2.787364 -1.817066 16 1 0 -0.601674 -2.709431 -2.700988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072640 0.000000 3 H 1.073440 1.819194 0.000000 4 C 1.316770 2.102264 2.085424 0.000000 5 H 2.061614 3.039623 2.387616 1.076800 0.000000 6 C 2.538477 2.832533 3.506335 1.515765 2.189941 7 H 3.135308 3.441451 4.034002 2.119697 2.571713 8 H 3.289100 3.691768 4.157029 2.129864 2.430062 9 C 3.020970 2.735471 4.090886 2.594678 3.533983 10 H 2.804973 2.229091 3.839617 2.788861 3.831106 11 H 4.051049 3.761067 5.123468 3.491287 4.327917 12 C 3.411001 3.057017 4.362679 3.200817 4.076827 13 H 2.906445 2.597775 3.703427 2.967960 3.799828 14 C 4.719915 4.337796 5.647315 4.441043 5.236589 15 H 5.430696 5.041578 6.424028 5.017818 5.800711 16 H 5.294979 4.916569 6.115593 5.123052 5.858468 6 7 8 9 10 6 C 0.000000 7 H 1.088080 0.000000 8 H 1.085660 1.742877 0.000000 9 C 1.546591 2.161196 2.151827 0.000000 10 H 2.164867 2.549489 3.044841 1.085296 0.000000 11 H 2.154836 2.391033 2.522206 1.084490 1.745042 12 C 2.533671 3.451403 2.694361 1.510514 2.143828 13 H 2.838012 3.867789 3.034685 2.203359 2.582811 14 C 3.587829 4.413007 3.485485 2.501255 3.181406 15 H 3.900951 4.525133 3.758363 2.757232 3.466194 16 H 4.461007 5.366837 4.266581 3.483991 4.097034 11 12 13 14 15 11 H 0.000000 12 C 2.130625 0.000000 13 H 3.070337 1.074613 0.000000 14 C 2.611164 1.316756 2.072484 0.000000 15 H 2.416781 2.094644 3.042578 1.074828 0.000000 16 H 3.682786 2.091884 2.416661 1.073461 1.824169 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 2.037946 -0.991683 -0.236325 2 1 0 1.407898 -1.343455 -1.029958 3 1 0 2.892743 -1.600579 -0.010846 4 6 0 1.796610 0.117725 0.430648 5 1 0 2.478573 0.407990 1.211783 6 6 0 0.656869 1.091606 0.206843 7 1 0 1.070078 1.990479 -0.246153 8 1 0 0.254773 1.386898 1.171094 9 6 0 -0.507772 0.575849 -0.670396 10 1 0 -0.112027 0.183557 -1.601719 11 1 0 -1.148831 1.412920 -0.924316 12 6 0 -1.323285 -0.480003 0.037959 13 1 0 -0.782842 -1.348921 0.366131 14 6 0 -2.613727 -0.381577 0.280691 15 1 0 -3.187451 0.472835 -0.029273 16 1 0 -3.152765 -1.153232 0.796738 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3596565 1.9597097 1.7391113 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 219.2036354175 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= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\react gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001662 -0.000896 0.000873 Ang= -0.24 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=4723231. 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) = -231.689613538 A.U. after 10 cycles NFock= 10 Conv=0.58D-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 0.000051136 0.000089557 -0.000042887 2 1 -0.000009555 -0.000080983 0.000015299 3 1 0.000060797 0.000029455 -0.000014757 4 6 -0.000141919 -0.000127632 0.000102797 5 1 0.000077092 -0.000009259 -0.000004521 6 6 0.000027935 -0.000347612 -0.000242590 7 1 0.000006132 -0.000009926 -0.000062442 8 1 0.000029885 0.000116181 0.000080526 9 6 -0.000131443 0.000505647 0.000280191 10 1 -0.000053539 -0.000097178 0.000044745 11 1 -0.000026170 0.000059519 -0.000078364 12 6 0.000313257 -0.000483051 -0.000400280 13 1 0.000021940 0.000064639 -0.000061434 14 6 -0.000216328 0.000080365 0.000425306 15 1 0.000041674 0.000120092 -0.000040264 16 1 -0.000050895 0.000090186 -0.000001325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505647 RMS 0.000172088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000530641 RMS 0.000098307 Search for a local minimum. Step number 20 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 15 17 18 19 20 DE= -2.03D-05 DEPred=-2.24D-05 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 6.92D-02 DXNew= 2.5227D+00 2.0763D-01 Trust test= 9.08D-01 RLast= 6.92D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 0 -1 0 1 1 0 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00174 0.00224 0.00850 0.01383 0.01907 Eigenvalues --- 0.02702 0.02778 0.03142 0.03883 0.04640 Eigenvalues --- 0.04861 0.05243 0.05469 0.09342 0.09848 Eigenvalues --- 0.12981 0.13592 0.15131 0.15641 0.15858 Eigenvalues --- 0.16025 0.16083 0.16494 0.20280 0.21729 Eigenvalues --- 0.23289 0.25302 0.27913 0.31717 0.36284 Eigenvalues --- 0.36994 0.37063 0.37099 0.37202 0.37243 Eigenvalues --- 0.37248 0.37328 0.37455 0.38566 0.44285 Eigenvalues --- 0.55170 0.65904 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-1.43161905D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81778 0.12563 0.05660 Iteration 1 RMS(Cart)= 0.00309142 RMS(Int)= 0.00000626 Iteration 2 RMS(Cart)= 0.00000809 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02700 0.00008 0.00008 0.00009 0.00017 2.02717 R2 2.02851 -0.00004 -0.00002 -0.00006 -0.00007 2.02843 R3 2.48833 -0.00012 -0.00006 -0.00010 -0.00016 2.48817 R4 2.03486 -0.00001 -0.00002 0.00000 -0.00002 2.03484 R5 2.86438 -0.00006 -0.00003 -0.00003 -0.00006 2.86432 R6 2.05617 -0.00004 -0.00002 0.00003 0.00001 2.05618 R7 2.05160 -0.00002 -0.00005 -0.00005 -0.00010 2.05150 R8 2.92263 -0.00035 -0.00006 -0.00168 -0.00175 2.92089 R9 2.05091 0.00010 -0.00002 0.00023 0.00021 2.05112 R10 2.04939 -0.00004 0.00002 0.00003 0.00005 2.04944 R11 2.85446 0.00004 -0.00007 0.00010 0.00003 2.85448 R12 2.03073 0.00000 0.00004 0.00006 0.00010 2.03082 R13 2.48831 -0.00053 -0.00019 -0.00067 -0.00086 2.48744 R14 2.03113 0.00000 0.00003 -0.00003 -0.00001 2.03112 R15 2.02855 0.00000 0.00001 0.00000 0.00001 2.02856 A1 2.02320 0.00004 0.00003 0.00023 0.00026 2.02346 A2 2.14530 0.00004 0.00001 0.00028 0.00029 2.14559 A3 2.11468 -0.00008 -0.00004 -0.00051 -0.00055 2.11413 A4 2.06972 0.00002 0.00010 0.00006 0.00016 2.06988 A5 2.21974 0.00011 -0.00030 0.00101 0.00070 2.22044 A6 1.99339 -0.00013 0.00020 -0.00108 -0.00088 1.99251 A7 1.88252 0.00001 0.00004 -0.00047 -0.00043 1.88208 A8 1.89875 -0.00004 0.00026 -0.00020 0.00006 1.89881 A9 2.02163 -0.00002 -0.00029 0.00078 0.00048 2.02211 A10 1.86056 -0.00005 0.00004 -0.00093 -0.00089 1.85967 A11 1.90215 -0.00004 -0.00018 -0.00053 -0.00071 1.90144 A12 1.89186 0.00013 0.00015 0.00120 0.00135 1.89321 A13 1.90995 0.00005 0.00012 0.00080 0.00093 1.91087 A14 1.89709 -0.00009 -0.00008 -0.00061 -0.00069 1.89641 A15 1.95376 0.00013 -0.00020 0.00065 0.00044 1.95420 A16 1.86881 0.00004 0.00013 0.00027 0.00040 1.86921 A17 1.92477 -0.00005 -0.00013 -0.00012 -0.00025 1.92451 A18 1.90730 -0.00008 0.00017 -0.00102 -0.00085 1.90645 A19 2.02294 -0.00003 0.00004 -0.00051 -0.00047 2.02247 A20 2.16917 0.00010 0.00004 0.00063 0.00067 2.16984 A21 2.09095 -0.00007 -0.00010 -0.00013 -0.00023 2.09072 A22 2.12866 0.00002 0.00008 0.00001 0.00010 2.12875 A23 2.12586 -0.00010 -0.00011 -0.00056 -0.00067 2.12520 A24 2.02866 0.00008 0.00003 0.00055 0.00058 2.02924 D1 -3.13651 0.00001 0.00051 -0.00024 0.00027 -3.13624 D2 -0.02453 -0.00001 0.00010 -0.00081 -0.00072 -0.02525 D3 0.00249 0.00000 0.00024 -0.00017 0.00007 0.00256 D4 3.11447 -0.00002 -0.00018 -0.00074 -0.00092 3.11355 D5 -1.87920 -0.00001 0.00330 -0.00847 -0.00516 -1.88437 D6 2.39232 0.00007 0.00309 -0.00701 -0.00392 2.38839 D7 0.25695 -0.00006 0.00290 -0.00899 -0.00609 0.25086 D8 1.23388 -0.00002 0.00290 -0.00900 -0.00610 1.22777 D9 -0.77779 0.00006 0.00269 -0.00755 -0.00486 -0.78265 D10 -2.91316 -0.00007 0.00250 -0.00952 -0.00703 -2.92018 D11 -0.90444 0.00003 0.00078 0.00151 0.00230 -0.90214 D12 -2.93985 0.00001 0.00060 0.00109 0.00169 -2.93816 D13 1.23488 0.00009 0.00057 0.00236 0.00293 1.23781 D14 1.22129 0.00000 0.00049 0.00103 0.00152 1.22281 D15 -0.81412 -0.00002 0.00031 0.00060 0.00091 -0.81321 D16 -2.92258 0.00005 0.00027 0.00188 0.00215 -2.92043 D17 -3.04345 -0.00001 0.00053 0.00029 0.00082 -3.04263 D18 1.20433 -0.00003 0.00035 -0.00014 0.00021 1.20453 D19 -0.90413 0.00004 0.00031 0.00114 0.00145 -0.90268 D20 -1.00748 -0.00005 -0.00422 0.00224 -0.00198 -1.00946 D21 2.11686 -0.00009 -0.00503 0.00133 -0.00370 2.11316 D22 1.12338 0.00007 -0.00429 0.00363 -0.00066 1.12272 D23 -2.03546 0.00002 -0.00511 0.00272 -0.00239 -2.03785 D24 -3.11001 0.00003 -0.00410 0.00327 -0.00083 -3.11083 D25 0.01434 -0.00001 -0.00491 0.00236 -0.00255 0.01178 D26 0.01493 -0.00009 -0.00059 -0.00145 -0.00204 0.01289 D27 -3.13079 0.00007 0.00133 0.00079 0.00212 -3.12867 D28 3.13864 -0.00013 -0.00143 -0.00240 -0.00383 3.13480 D29 -0.00708 0.00003 0.00049 -0.00016 0.00033 -0.00675 Item Value Threshold Converged? Maximum Force 0.000531 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.010535 0.001800 NO RMS Displacement 0.003093 0.001200 NO Predicted change in Energy=-2.233719D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.057419 0.486300 1.261684 2 1 0 -2.147867 -0.567359 1.441604 3 1 0 -2.917592 1.079905 1.506480 4 6 0 -0.965962 1.038113 0.773953 5 1 0 -0.949653 2.104521 0.625665 6 6 0 0.331402 0.341785 0.414204 7 1 0 1.075147 0.617204 1.159133 8 1 0 0.685716 0.731134 -0.535220 9 6 0 0.264968 -1.199416 0.317386 10 1 0 -0.181697 -1.600080 1.221857 11 1 0 1.276182 -1.587467 0.262224 12 6 0 -0.510229 -1.656486 -0.895812 13 1 0 -1.523736 -1.305755 -0.964368 14 6 0 -0.015975 -2.418263 -1.848729 15 1 0 0.994495 -2.783371 -1.818828 16 1 0 -0.601319 -2.709470 -2.700140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072730 0.000000 3 H 1.073401 1.819386 0.000000 4 C 1.316684 2.102426 2.084995 0.000000 5 H 2.061626 3.039805 2.387144 1.076792 0.000000 6 C 2.538813 2.833525 3.506259 1.515733 2.189306 7 H 3.136976 3.445401 4.034440 2.119352 2.568368 8 H 3.288404 3.690949 4.156202 2.129839 2.430695 9 C 3.021063 2.735897 4.091203 2.594260 3.533602 10 H 2.805869 2.231731 3.840371 2.788504 3.830048 11 H 4.051213 3.762402 5.123553 3.490380 4.326339 12 C 3.411762 3.054761 4.365117 3.202605 4.080829 13 H 2.907161 2.592965 3.706656 2.970958 3.806279 14 C 4.720026 4.335562 5.649247 4.441562 5.239270 15 H 5.430882 5.041385 6.425496 5.016936 5.800581 16 H 5.294264 4.912687 6.117201 5.123151 5.861470 6 7 8 9 10 6 C 0.000000 7 H 1.088086 0.000000 8 H 1.085605 1.742260 0.000000 9 C 1.545667 2.159869 2.151974 0.000000 10 H 2.164812 2.549498 3.045371 1.085408 0.000000 11 H 2.153536 2.388605 2.521999 1.084518 1.745413 12 C 2.533293 3.450490 2.694632 1.510527 2.143744 13 H 2.838376 3.867973 3.035583 2.203103 2.582106 14 C 3.586000 4.410424 3.483730 2.501313 3.182041 15 H 3.897784 4.520914 3.754296 2.757631 3.468338 16 H 4.458617 5.363887 4.263930 3.483702 4.097425 11 12 13 14 15 11 H 0.000000 12 C 2.130042 0.000000 13 H 3.069761 1.074666 0.000000 14 C 2.610750 1.316298 2.071982 0.000000 15 H 2.416674 2.094283 3.042192 1.074824 0.000000 16 H 3.682324 2.091094 2.415404 1.073467 1.824498 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 2.038284 -0.992140 -0.234308 2 1 0 1.406023 -1.348400 -1.024292 3 1 0 2.895406 -1.597974 -0.009592 4 6 0 1.797295 0.119178 0.429433 5 1 0 2.481718 0.413981 1.206696 6 6 0 0.655602 1.090960 0.206665 7 1 0 1.067343 1.990771 -0.245818 8 1 0 0.254024 1.385785 1.171212 9 6 0 -0.507362 0.574955 -0.671024 10 1 0 -0.111529 0.182452 -1.602350 11 1 0 -1.148442 1.412118 -0.924707 12 6 0 -1.324018 -0.480576 0.036522 13 1 0 -0.784050 -1.350159 0.363888 14 6 0 -2.613527 -0.380986 0.281244 15 1 0 -3.186327 0.475501 -0.024658 16 1 0 -3.151802 -1.152419 0.798431 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3635547 1.9596611 1.7388995 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 219.2192636221 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= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\react gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000468 -0.000019 -0.000069 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=4723231. 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) = -231.689615419 A.U. after 9 cycles NFock= 9 Conv=0.65D-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 0.000011828 0.000013426 -0.000021331 2 1 0.000009141 -0.000011461 0.000009711 3 1 -0.000002597 -0.000005787 -0.000015372 4 6 0.000067241 -0.000039250 0.000087223 5 1 0.000002607 0.000010161 -0.000021703 6 6 -0.000010874 0.000013631 0.000027800 7 1 -0.000018195 0.000044754 -0.000005134 8 1 -0.000012212 0.000025867 -0.000031806 9 6 -0.000004728 -0.000001238 0.000042481 10 1 0.000014926 0.000004698 0.000016579 11 1 -0.000037086 -0.000017371 0.000008211 12 6 -0.000052374 0.000031525 0.000013043 13 1 -0.000006951 -0.000031372 -0.000029688 14 6 0.000060671 0.000036576 -0.000097092 15 1 -0.000018907 -0.000041718 0.000008567 16 1 -0.000002489 -0.000032439 0.000008511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097092 RMS 0.000031800 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 0.000099248 RMS 0.000029963 Search for a local minimum. Step number 21 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 15 17 18 19 20 21 DE= -1.88D-06 DEPred=-2.23D-06 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 2.5227D+00 5.0710D-02 Trust test= 8.42D-01 RLast= 1.69D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 0 -1 0 1 1 0 1 1 1 1 1 1 1 1 1 0 ITU= 0 Eigenvalues --- 0.00170 0.00211 0.00911 0.01403 0.01904 Eigenvalues --- 0.02768 0.02783 0.03136 0.03857 0.04700 Eigenvalues --- 0.05114 0.05244 0.05487 0.09363 0.09593 Eigenvalues --- 0.12942 0.14194 0.15336 0.15573 0.15878 Eigenvalues --- 0.16035 0.16160 0.16387 0.20069 0.21701 Eigenvalues --- 0.23155 0.24989 0.27812 0.32607 0.36244 Eigenvalues --- 0.36986 0.37034 0.37078 0.37202 0.37241 Eigenvalues --- 0.37243 0.37329 0.37412 0.38558 0.44324 Eigenvalues --- 0.56065 0.66752 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-1.39116242D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89951 0.10858 0.00582 -0.01390 Iteration 1 RMS(Cart)= 0.00112503 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02717 0.00001 0.00000 0.00005 0.00005 2.02721 R2 2.02843 0.00000 0.00001 -0.00002 -0.00002 2.02842 R3 2.48817 -0.00002 0.00001 -0.00002 -0.00001 2.48816 R4 2.03484 0.00001 0.00000 0.00003 0.00003 2.03488 R5 2.86432 -0.00008 -0.00002 -0.00017 -0.00019 2.86413 R6 2.05618 0.00000 0.00000 -0.00002 -0.00001 2.05617 R7 2.05150 0.00003 0.00001 0.00009 0.00010 2.05159 R8 2.92089 0.00006 0.00014 -0.00011 0.00003 2.92092 R9 2.05112 0.00001 0.00000 0.00000 0.00000 2.05113 R10 2.04944 -0.00003 0.00000 -0.00003 -0.00004 2.04941 R11 2.85448 0.00010 -0.00002 0.00033 0.00031 2.85479 R12 2.03082 0.00000 -0.00003 0.00004 0.00001 2.03083 R13 2.48744 0.00009 0.00010 -0.00001 0.00009 2.48754 R14 2.03112 0.00000 0.00000 0.00000 0.00000 2.03112 R15 2.02856 0.00000 0.00000 0.00000 0.00000 2.02856 A1 2.02346 0.00000 -0.00002 0.00001 -0.00001 2.02345 A2 2.14559 -0.00001 -0.00003 -0.00001 -0.00004 2.14555 A3 2.11413 0.00001 0.00005 0.00000 0.00005 2.11418 A4 2.06988 0.00002 0.00000 0.00011 0.00011 2.06999 A5 2.22044 -0.00003 -0.00008 0.00002 -0.00006 2.22038 A6 1.99251 0.00000 0.00008 -0.00009 0.00000 1.99250 A7 1.88208 -0.00003 0.00002 -0.00019 -0.00017 1.88191 A8 1.89881 0.00001 0.00002 -0.00012 -0.00010 1.89871 A9 2.02211 -0.00004 -0.00006 -0.00016 -0.00022 2.02190 A10 1.85967 -0.00001 0.00009 -0.00011 -0.00002 1.85965 A11 1.90144 0.00006 0.00011 0.00025 0.00036 1.90180 A12 1.89321 0.00001 -0.00016 0.00031 0.00015 1.89336 A13 1.91087 -0.00003 -0.00007 0.00003 -0.00004 1.91084 A14 1.89641 0.00001 0.00005 0.00008 0.00013 1.89654 A15 1.95420 0.00004 -0.00008 0.00015 0.00008 1.95428 A16 1.86921 -0.00001 -0.00004 -0.00021 -0.00025 1.86897 A17 1.92451 0.00002 0.00011 0.00016 0.00027 1.92479 A18 1.90645 -0.00005 0.00001 -0.00023 -0.00021 1.90624 A19 2.02247 0.00005 0.00005 0.00026 0.00031 2.02278 A20 2.16984 -0.00002 -0.00010 -0.00002 -0.00012 2.16972 A21 2.09072 -0.00003 0.00005 -0.00024 -0.00019 2.09053 A22 2.12875 0.00001 -0.00004 0.00013 0.00008 2.12884 A23 2.12520 0.00001 0.00008 -0.00009 -0.00001 2.12519 A24 2.02924 -0.00002 -0.00004 -0.00004 -0.00008 2.02916 D1 -3.13624 0.00000 -0.00008 -0.00072 -0.00081 -3.13704 D2 -0.02525 0.00002 0.00007 0.00095 0.00102 -0.02423 D3 0.00256 0.00000 0.00001 -0.00032 -0.00032 0.00224 D4 3.11355 0.00002 0.00015 0.00136 0.00151 3.11506 D5 -1.88437 -0.00002 0.00069 -0.00296 -0.00227 -1.88664 D6 2.38839 0.00000 0.00056 -0.00267 -0.00211 2.38628 D7 0.25086 0.00000 0.00080 -0.00288 -0.00208 0.24878 D8 1.22777 0.00000 0.00083 -0.00135 -0.00052 1.22726 D9 -0.78265 0.00002 0.00070 -0.00106 -0.00036 -0.78300 D10 -2.92018 0.00002 0.00094 -0.00127 -0.00032 -2.92051 D11 -0.90214 0.00001 -0.00016 0.00139 0.00124 -0.90090 D12 -2.93816 0.00002 -0.00011 0.00159 0.00148 -2.93668 D13 1.23781 0.00004 -0.00011 0.00172 0.00161 1.23942 D14 1.22281 -0.00002 -0.00009 0.00124 0.00115 1.22395 D15 -0.81321 -0.00001 -0.00004 0.00143 0.00139 -0.81183 D16 -2.92043 0.00001 -0.00005 0.00156 0.00152 -2.91891 D17 -3.04263 0.00001 -0.00001 0.00141 0.00140 -3.04123 D18 1.20453 0.00002 0.00004 0.00160 0.00164 1.20617 D19 -0.90268 0.00004 0.00003 0.00174 0.00177 -0.90091 D20 -1.00946 0.00000 0.00161 -0.00083 0.00079 -1.00867 D21 2.11316 0.00001 0.00164 -0.00077 0.00088 2.11403 D22 1.12272 0.00001 0.00156 -0.00057 0.00099 1.12370 D23 -2.03785 0.00001 0.00159 -0.00051 0.00107 -2.03678 D24 -3.11083 -0.00001 0.00159 -0.00087 0.00072 -3.11011 D25 0.01178 -0.00001 0.00162 -0.00081 0.00081 0.01259 D26 0.01289 0.00003 0.00028 0.00018 0.00046 0.01334 D27 -3.12867 -0.00003 -0.00017 -0.00027 -0.00044 -3.12910 D28 3.13480 0.00004 0.00031 0.00025 0.00055 3.13536 D29 -0.00675 -0.00002 -0.00014 -0.00020 -0.00034 -0.00709 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003532 0.001800 NO RMS Displacement 0.001125 0.001200 YES Predicted change in Energy=-2.592438D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.057152 0.486022 1.262096 2 1 0 -2.147613 -0.567858 1.440852 3 1 0 -2.917570 1.079259 1.506887 4 6 0 -0.965564 1.038351 0.775261 5 1 0 -0.949369 2.104834 0.627369 6 6 0 0.331357 0.342183 0.414033 7 1 0 1.075827 0.617819 1.158148 8 1 0 0.684525 0.731718 -0.535800 9 6 0 0.264579 -1.199020 0.317191 10 1 0 -0.182294 -1.599552 1.221620 11 1 0 1.275649 -1.587444 0.262392 12 6 0 -0.510202 -1.656059 -0.896486 13 1 0 -1.523403 -1.304666 -0.966237 14 6 0 -0.015767 -2.418817 -1.848593 15 1 0 0.994220 -2.785157 -1.817499 16 1 0 -0.600763 -2.710317 -2.700143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072754 0.000000 3 H 1.073393 1.819393 0.000000 4 C 1.316678 2.102417 2.085012 0.000000 5 H 2.061701 3.039872 2.387293 1.076810 0.000000 6 C 2.538676 2.833341 3.506157 1.515632 2.189226 7 H 3.137472 3.446203 4.035067 2.119133 2.567948 8 H 3.287795 3.690130 4.155532 2.129719 2.430642 9 C 3.020372 2.734894 4.090477 2.594015 3.533459 10 H 2.804701 2.230455 3.839159 2.787702 3.829362 11 H 4.050461 3.761256 5.122808 3.490111 4.326295 12 C 3.411898 3.054250 4.365042 3.203427 4.081583 13 H 2.908078 2.593569 3.707174 2.972159 3.807070 14 C 4.720352 4.334888 5.649446 4.442830 5.240746 15 H 5.430965 5.040275 6.425523 5.018204 5.802320 16 H 5.294998 4.912303 6.117809 5.124845 5.863408 6 7 8 9 10 6 C 0.000000 7 H 1.088079 0.000000 8 H 1.085656 1.742283 0.000000 9 C 1.545686 2.160147 2.152138 0.000000 10 H 2.164802 2.550222 3.045442 1.085409 0.000000 11 H 2.153635 2.388618 2.522905 1.084500 1.745240 12 C 2.533506 3.450729 2.694243 1.510690 2.144082 13 H 2.838555 3.868456 3.034317 2.203458 2.583069 14 C 3.586515 4.410581 3.484208 2.501423 3.182001 15 H 3.898638 4.521214 3.755938 2.757736 3.467865 16 H 4.459227 5.364127 4.264265 3.483841 4.097455 11 12 13 14 15 11 H 0.000000 12 C 2.130017 0.000000 13 H 3.069883 1.074671 0.000000 14 C 2.610593 1.316348 2.071919 0.000000 15 H 2.416540 2.094376 3.042190 1.074823 0.000000 16 H 3.682171 2.091134 2.415275 1.073467 1.824454 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 2.037980 -0.992487 -0.234189 2 1 0 1.404847 -1.349242 -1.023283 3 1 0 2.894774 -1.598722 -0.009346 4 6 0 1.798034 0.119593 0.428642 5 1 0 2.482789 0.414592 1.205563 6 6 0 0.655915 1.090889 0.206629 7 1 0 1.067300 1.991032 -0.245501 8 1 0 0.254581 1.385135 1.171512 9 6 0 -0.506992 0.574381 -0.670873 10 1 0 -0.111031 0.181212 -1.601864 11 1 0 -1.147898 1.411369 -0.925489 12 6 0 -1.324305 -0.480342 0.037465 13 1 0 -0.784866 -1.349593 0.366594 14 6 0 -2.614098 -0.380370 0.280796 15 1 0 -3.186734 0.475473 -0.027208 16 1 0 -3.152971 -1.151238 0.798202 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3664889 1.9592463 1.7385419 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 219.2149361609 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= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\react gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000205 -0.000006 0.000085 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4723231. 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) = -231.689615678 A.U. after 8 cycles NFock= 8 Conv=0.57D-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 -0.000003759 -0.000001014 -0.000020310 2 1 0.000007850 0.000014682 0.000014505 3 1 0.000006435 0.000005054 0.000016604 4 6 -0.000029028 -0.000028248 -0.000060874 5 1 0.000007678 0.000004752 0.000030302 6 6 0.000009744 0.000024778 0.000043960 7 1 0.000010398 -0.000001075 -0.000009861 8 1 -0.000014038 0.000004915 -0.000004028 9 6 0.000015432 -0.000010256 0.000002392 10 1 -0.000010757 0.000001390 -0.000007730 11 1 -0.000015958 -0.000006788 -0.000004494 12 6 0.000002682 0.000013533 0.000021250 13 1 0.000000104 -0.000008085 0.000000218 14 6 0.000022520 0.000006970 -0.000022858 15 1 -0.000008599 -0.000011313 0.000003009 16 1 -0.000000704 -0.000009296 -0.000002085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060874 RMS 0.000016848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028732 RMS 0.000010561 Search for a local minimum. Step number 22 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 15 17 18 19 20 21 22 DE= -2.60D-07 DEPred=-2.59D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 6.67D-03 DXMaxT set to 1.50D+00 ITU= 0 1 1 1 1 0 -1 0 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 0 0 Eigenvalues --- 0.00146 0.00205 0.00808 0.01768 0.01939 Eigenvalues --- 0.02772 0.02850 0.03522 0.03935 0.04743 Eigenvalues --- 0.05075 0.05167 0.05270 0.09265 0.09641 Eigenvalues --- 0.12757 0.14237 0.15288 0.15596 0.15895 Eigenvalues --- 0.16020 0.16113 0.16373 0.20128 0.21648 Eigenvalues --- 0.22858 0.24980 0.28145 0.31819 0.36185 Eigenvalues --- 0.36907 0.37034 0.37080 0.37211 0.37238 Eigenvalues --- 0.37247 0.37331 0.37400 0.38552 0.45309 Eigenvalues --- 0.55680 0.66787 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.52789831D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94226 0.06543 0.00548 -0.00323 -0.00993 Iteration 1 RMS(Cart)= 0.00104132 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02721 -0.00001 0.00000 -0.00001 0.00000 2.02721 R2 2.02842 0.00000 0.00000 0.00000 0.00000 2.02842 R3 2.48816 -0.00001 0.00000 -0.00002 -0.00002 2.48814 R4 2.03488 0.00000 0.00000 0.00001 0.00001 2.03489 R5 2.86413 0.00000 0.00000 -0.00003 -0.00003 2.86410 R6 2.05617 0.00000 0.00000 0.00000 0.00000 2.05617 R7 2.05159 0.00000 -0.00001 0.00002 0.00002 2.05161 R8 2.92092 0.00002 -0.00003 -0.00003 -0.00006 2.92086 R9 2.05113 0.00000 0.00001 -0.00001 0.00000 2.05112 R10 2.04941 -0.00001 0.00000 -0.00005 -0.00004 2.04936 R11 2.85479 -0.00001 -0.00002 0.00007 0.00005 2.85484 R12 2.03083 0.00000 -0.00001 0.00002 0.00001 2.03084 R13 2.48754 0.00003 0.00000 0.00007 0.00007 2.48761 R14 2.03112 0.00000 0.00000 -0.00002 -0.00002 2.03110 R15 2.02856 0.00000 0.00000 0.00001 0.00001 2.02857 A1 2.02345 0.00000 0.00001 0.00000 0.00001 2.02346 A2 2.14555 0.00000 0.00000 -0.00001 0.00000 2.14555 A3 2.11418 0.00000 -0.00001 0.00000 0.00000 2.11418 A4 2.06999 -0.00001 0.00000 -0.00002 -0.00002 2.06997 A5 2.22038 0.00002 0.00002 0.00004 0.00005 2.22043 A6 1.99250 -0.00001 -0.00002 -0.00004 -0.00006 1.99245 A7 1.88191 0.00000 -0.00001 0.00006 0.00005 1.88197 A8 1.89871 -0.00001 0.00001 -0.00014 -0.00014 1.89858 A9 2.02190 0.00001 0.00002 -0.00007 -0.00004 2.02186 A10 1.85965 0.00000 -0.00001 -0.00005 -0.00006 1.85959 A11 1.90180 0.00000 0.00000 0.00012 0.00012 1.90192 A12 1.89336 0.00000 -0.00002 0.00008 0.00006 1.89342 A13 1.91084 -0.00001 0.00002 -0.00006 -0.00004 1.91080 A14 1.89654 0.00001 -0.00002 0.00017 0.00016 1.89669 A15 1.95428 0.00002 -0.00001 0.00002 0.00001 1.95429 A16 1.86897 0.00000 0.00001 0.00000 0.00002 1.86898 A17 1.92479 0.00000 0.00003 0.00000 0.00003 1.92482 A18 1.90624 -0.00002 -0.00004 -0.00013 -0.00017 1.90607 A19 2.02278 0.00001 -0.00002 0.00003 0.00001 2.02279 A20 2.16972 -0.00001 -0.00001 0.00006 0.00005 2.16978 A21 2.09053 0.00000 0.00003 -0.00009 -0.00006 2.09047 A22 2.12884 0.00000 -0.00002 0.00009 0.00007 2.12890 A23 2.12519 0.00000 0.00001 -0.00003 -0.00002 2.12517 A24 2.02916 -0.00001 0.00002 -0.00006 -0.00005 2.02911 D1 -3.13704 0.00003 -0.00001 0.00073 0.00073 -3.13632 D2 -0.02423 0.00000 -0.00007 -0.00007 -0.00015 -0.02438 D3 0.00224 0.00000 0.00001 0.00016 0.00017 0.00241 D4 3.11506 -0.00003 -0.00005 -0.00065 -0.00070 3.11436 D5 -1.88664 0.00001 0.00002 -0.00091 -0.00089 -1.88754 D6 2.38628 0.00001 0.00002 -0.00081 -0.00079 2.38550 D7 0.24878 0.00001 0.00003 -0.00075 -0.00073 0.24805 D8 1.22726 -0.00001 -0.00005 -0.00169 -0.00173 1.22552 D9 -0.78300 -0.00001 -0.00004 -0.00159 -0.00163 -0.78463 D10 -2.92051 -0.00001 -0.00004 -0.00153 -0.00157 -2.92207 D11 -0.90090 0.00000 -0.00005 0.00105 0.00100 -0.89990 D12 -2.93668 0.00000 -0.00007 0.00098 0.00091 -2.93576 D13 1.23942 0.00001 0.00000 0.00102 0.00102 1.24044 D14 1.22395 0.00001 -0.00005 0.00118 0.00113 1.22509 D15 -0.81183 0.00000 -0.00006 0.00111 0.00105 -0.81078 D16 -2.91891 0.00001 0.00000 0.00115 0.00115 -2.91776 D17 -3.04123 0.00001 -0.00006 0.00123 0.00116 -3.04007 D18 1.20617 0.00000 -0.00008 0.00116 0.00108 1.20725 D19 -0.90091 0.00001 -0.00002 0.00120 0.00118 -0.89973 D20 -1.00867 0.00000 0.00087 0.00013 0.00100 -1.00767 D21 2.11403 0.00000 0.00082 0.00021 0.00103 2.11506 D22 1.12370 0.00000 0.00091 0.00006 0.00098 1.12468 D23 -2.03678 0.00001 0.00086 0.00014 0.00101 -2.03577 D24 -3.11011 -0.00001 0.00093 -0.00001 0.00091 -3.10920 D25 0.01259 0.00000 0.00087 0.00007 0.00094 0.01353 D26 0.01334 0.00001 0.00002 0.00017 0.00019 0.01354 D27 -3.12910 -0.00001 0.00000 -0.00020 -0.00020 -3.12931 D28 3.13536 0.00001 -0.00003 0.00026 0.00023 3.13558 D29 -0.00709 0.00000 -0.00006 -0.00012 -0.00017 -0.00726 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003516 0.001800 NO RMS Displacement 0.001041 0.001200 YES Predicted change in Energy=-8.105467D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.057218 0.485983 1.262397 2 1 0 -2.147820 -0.568014 1.440386 3 1 0 -2.917276 1.079262 1.508340 4 6 0 -0.965669 1.038470 0.775683 5 1 0 -0.949093 2.105152 0.629230 6 6 0 0.331103 0.342439 0.413726 7 1 0 1.076044 0.618230 1.157312 8 1 0 0.683565 0.732079 -0.536337 9 6 0 0.264354 -1.198734 0.316899 10 1 0 -0.182927 -1.599197 1.221156 11 1 0 1.275358 -1.587313 0.262462 12 6 0 -0.509883 -1.655818 -0.897139 13 1 0 -1.522750 -1.303645 -0.967860 14 6 0 -0.015398 -2.419543 -1.848497 15 1 0 0.994175 -2.786908 -1.816444 16 1 0 -0.600103 -2.711149 -2.700221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072753 0.000000 3 H 1.073391 1.819395 0.000000 4 C 1.316667 2.102404 2.084999 0.000000 5 H 2.061686 3.039858 2.387264 1.076817 0.000000 6 C 2.538685 2.833375 3.506145 1.515615 2.189178 7 H 3.137812 3.446826 4.035143 2.119159 2.567292 8 H 3.287536 3.689771 4.155393 2.129611 2.430935 9 C 3.020254 2.734705 4.090424 2.593939 3.533506 10 H 2.804040 2.229844 3.838396 2.787189 3.828784 11 H 4.050246 3.760934 5.122599 3.490034 4.326315 12 C 3.412499 3.054533 4.366065 3.203945 4.082597 13 H 2.909033 2.594516 3.708708 2.972505 3.807844 14 C 4.721099 4.334990 5.650743 4.443782 5.242498 15 H 5.431581 5.040096 6.426578 5.019326 5.804297 16 H 5.295959 4.912543 6.119517 5.125934 5.865475 6 7 8 9 10 6 C 0.000000 7 H 1.088080 0.000000 8 H 1.085665 1.742253 0.000000 9 C 1.545653 2.160207 2.152159 0.000000 10 H 2.164745 2.550700 3.045396 1.085409 0.000000 11 H 2.153705 2.388494 2.523466 1.084476 1.745231 12 C 2.533506 3.450685 2.693798 1.510714 2.144126 13 H 2.838158 3.868293 3.032855 2.203486 2.583460 14 C 3.586957 4.410692 3.484687 2.501515 3.181793 15 H 3.899505 4.521603 3.757449 2.757914 3.467454 16 H 4.459620 5.364214 4.264507 3.483920 4.097276 11 12 13 14 15 11 H 0.000000 12 C 2.129895 0.000000 13 H 3.069783 1.074675 0.000000 14 C 2.610519 1.316387 2.071922 0.000000 15 H 2.416597 2.094440 3.042216 1.074813 0.000000 16 H 3.682099 2.091165 2.415248 1.073474 1.824424 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 2.038166 -0.992626 -0.234067 2 1 0 1.404533 -1.349992 -1.022482 3 1 0 2.895565 -1.598240 -0.009862 4 6 0 1.798427 0.119758 0.428306 5 1 0 2.484070 0.415719 1.204086 6 6 0 0.656025 1.090752 0.206548 7 1 0 1.067061 1.991112 -0.245470 8 1 0 0.254852 1.384728 1.171590 9 6 0 -0.506860 0.573928 -0.670741 10 1 0 -0.110819 0.179976 -1.601367 11 1 0 -1.147632 1.410766 -0.926085 12 6 0 -1.324609 -0.480050 0.038253 13 1 0 -0.785301 -1.348785 0.368970 14 6 0 -2.614676 -0.380076 0.280346 15 1 0 -3.187341 0.475112 -0.029379 16 1 0 -3.153831 -1.150508 0.798124 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3697734 1.9586512 1.7381034 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 219.2095142734 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= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\react gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000171 -0.000001 0.000022 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4723231. 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) = -231.689615745 A.U. after 8 cycles NFock= 8 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 -0.000003269 -0.000008800 0.000007461 2 1 -0.000002225 0.000012985 -0.000004433 3 1 -0.000002104 0.000002273 -0.000003307 4 6 0.000005777 -0.000001042 0.000018928 5 1 -0.000004650 -0.000002473 -0.000004254 6 6 0.000003132 0.000035725 -0.000005946 7 1 -0.000004152 -0.000006106 -0.000001675 8 1 0.000001312 -0.000003814 -0.000004693 9 6 0.000012158 -0.000030977 -0.000018862 10 1 -0.000007991 -0.000004148 -0.000011963 11 1 0.000005499 0.000000061 0.000007293 12 6 0.000008623 -0.000003737 -0.000009488 13 1 -0.000004250 -0.000004385 0.000004781 14 6 -0.000014316 0.000009937 0.000023793 15 1 0.000003954 0.000001688 0.000004016 16 1 0.000002502 0.000002814 -0.000001653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035725 RMS 0.000010352 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 0.000030233 RMS 0.000008203 Search for a local minimum. Step number 23 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 15 17 18 19 20 21 22 23 DE= -6.68D-08 DEPred=-8.11D-08 R= 8.24D-01 Trust test= 8.24D-01 RLast= 5.26D-03 DXMaxT set to 1.50D+00 ITU= 0 0 1 1 1 1 0 -1 0 1 1 0 1 1 1 1 1 1 1 1 ITU= 1 0 0 Eigenvalues --- 0.00144 0.00199 0.00735 0.01833 0.01922 Eigenvalues --- 0.02780 0.02843 0.03645 0.04181 0.04725 Eigenvalues --- 0.05077 0.05242 0.05304 0.09293 0.09757 Eigenvalues --- 0.13200 0.14255 0.15279 0.15672 0.15889 Eigenvalues --- 0.16031 0.16189 0.16442 0.20510 0.21502 Eigenvalues --- 0.22562 0.24924 0.28302 0.31873 0.36141 Eigenvalues --- 0.36916 0.37036 0.37090 0.37217 0.37239 Eigenvalues --- 0.37251 0.37334 0.37466 0.38571 0.45830 Eigenvalues --- 0.56923 0.67544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-8.00923956D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.88030 0.14584 -0.02087 -0.00342 -0.00185 Iteration 1 RMS(Cart)= 0.00025977 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02721 -0.00001 0.00000 -0.00002 -0.00002 2.02719 R2 2.02842 0.00000 0.00000 0.00001 0.00000 2.02842 R3 2.48814 0.00000 0.00000 0.00000 0.00000 2.48814 R4 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R5 2.86410 0.00001 0.00000 0.00000 0.00000 2.86410 R6 2.05617 -0.00001 0.00000 -0.00001 -0.00001 2.05616 R7 2.05161 0.00000 0.00000 0.00001 0.00001 2.05162 R8 2.92086 0.00003 0.00000 0.00008 0.00008 2.92094 R9 2.05112 -0.00001 0.00000 -0.00001 -0.00001 2.05112 R10 2.04936 0.00000 0.00000 0.00000 0.00000 2.04937 R11 2.85484 -0.00002 0.00000 -0.00005 -0.00005 2.85479 R12 2.03084 0.00000 0.00000 0.00000 0.00000 2.03084 R13 2.48761 -0.00003 -0.00001 -0.00003 -0.00004 2.48758 R14 2.03110 0.00000 0.00000 0.00000 0.00001 2.03111 R15 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 A1 2.02346 0.00000 0.00000 0.00000 0.00000 2.02346 A2 2.14555 0.00000 0.00000 0.00002 0.00002 2.14556 A3 2.11418 0.00000 0.00000 -0.00002 -0.00002 2.11416 A4 2.06997 -0.00001 0.00000 -0.00003 -0.00003 2.06994 A5 2.22043 0.00002 0.00000 0.00006 0.00006 2.22049 A6 1.99245 -0.00001 0.00000 -0.00002 -0.00002 1.99242 A7 1.88197 -0.00001 -0.00001 0.00001 0.00000 1.88197 A8 1.89858 0.00000 0.00001 0.00000 0.00001 1.89859 A9 2.02186 0.00002 0.00001 0.00001 0.00001 2.02187 A10 1.85959 0.00000 0.00000 0.00003 0.00003 1.85962 A11 1.90192 -0.00001 -0.00001 -0.00002 -0.00003 1.90190 A12 1.89342 -0.00001 0.00000 -0.00003 -0.00002 1.89340 A13 1.91080 0.00001 0.00001 0.00002 0.00003 1.91083 A14 1.89669 -0.00001 -0.00002 0.00001 0.00000 1.89669 A15 1.95429 0.00001 0.00001 0.00000 0.00001 1.95430 A16 1.86898 0.00000 -0.00001 0.00001 0.00001 1.86899 A17 1.92482 -0.00001 0.00000 -0.00009 -0.00009 1.92473 A18 1.90607 0.00001 0.00001 0.00004 0.00005 1.90612 A19 2.02279 0.00001 0.00000 0.00003 0.00003 2.02282 A20 2.16978 -0.00002 0.00000 -0.00006 -0.00007 2.16971 A21 2.09047 0.00001 0.00000 0.00003 0.00003 2.09050 A22 2.12890 -0.00001 0.00000 -0.00003 -0.00003 2.12887 A23 2.12517 0.00000 0.00000 0.00003 0.00003 2.12520 A24 2.02911 0.00000 0.00001 0.00000 0.00000 2.02911 D1 -3.13632 0.00000 -0.00011 -0.00004 -0.00015 -3.13647 D2 -0.02438 0.00000 0.00004 0.00000 0.00004 -0.02434 D3 0.00241 0.00000 -0.00003 0.00001 -0.00003 0.00239 D4 3.11436 0.00001 0.00012 0.00005 0.00016 3.11452 D5 -1.88754 0.00000 -0.00003 -0.00023 -0.00026 -1.88779 D6 2.38550 0.00000 -0.00003 -0.00026 -0.00029 2.38520 D7 0.24805 0.00000 -0.00005 -0.00023 -0.00028 0.24777 D8 1.22552 0.00000 0.00011 -0.00019 -0.00007 1.22545 D9 -0.78463 0.00000 0.00012 -0.00022 -0.00011 -0.78474 D10 -2.92207 0.00000 0.00010 -0.00020 -0.00010 -2.92217 D11 -0.89990 0.00001 -0.00009 0.00037 0.00029 -0.89961 D12 -2.93576 0.00000 -0.00007 0.00034 0.00027 -2.93550 D13 1.24044 0.00000 -0.00008 0.00028 0.00019 1.24063 D14 1.22509 0.00001 -0.00011 0.00038 0.00028 1.22537 D15 -0.81078 0.00000 -0.00009 0.00035 0.00026 -0.81052 D16 -2.91776 0.00000 -0.00010 0.00029 0.00019 -2.91757 D17 -3.04007 0.00000 -0.00011 0.00039 0.00028 -3.03979 D18 1.20725 0.00000 -0.00009 0.00035 0.00026 1.20751 D19 -0.89973 -0.00001 -0.00010 0.00029 0.00019 -0.89954 D20 -1.00767 0.00000 -0.00013 -0.00036 -0.00049 -1.00816 D21 2.11506 0.00000 -0.00012 -0.00031 -0.00043 2.11463 D22 1.12468 0.00000 -0.00012 -0.00039 -0.00051 1.12417 D23 -2.03577 0.00000 -0.00011 -0.00035 -0.00046 -2.03623 D24 -3.10920 0.00000 -0.00012 -0.00040 -0.00052 -3.10973 D25 0.01353 0.00000 -0.00011 -0.00036 -0.00047 0.01306 D26 0.01354 0.00000 -0.00002 0.00002 0.00000 0.01354 D27 -3.12931 0.00000 0.00001 0.00006 0.00006 -3.12925 D28 3.13558 0.00000 -0.00001 0.00007 0.00006 3.13564 D29 -0.00726 0.00000 0.00001 0.00011 0.00012 -0.00714 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001017 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-1.098139D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0728 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3167 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5156 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0881 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0857 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5457 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0854 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0845 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5107 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0747 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3164 -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) 115.9358 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.9307 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1334 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.6004 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.2215 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.1587 -DE/DX = 0.0 ! ! A7 A(4,6,7) 107.8288 -DE/DX = 0.0 ! ! A8 A(4,6,8) 108.7805 -DE/DX = 0.0 ! ! A9 A(4,6,9) 115.8439 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.5468 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.9721 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.4849 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4807 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.6725 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.9724 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.0848 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.284 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.2097 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.8971 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.3191 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7751 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.9773 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7632 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2595 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.6978 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.3966 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1383 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 178.4395 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -108.148 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 136.6788 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 14.2122 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 70.2173 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -44.9559 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -167.4225 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -51.5604 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -168.2069 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 71.072 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 70.1924 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -46.4541 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -167.1752 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -174.1832 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 69.1703 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -51.5508 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -57.7352 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 121.1842 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 64.4395 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -116.6411 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -178.1441 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 0.7753 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.7757 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.2962 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.6557 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.4162 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.057218 0.485983 1.262397 2 1 0 -2.147820 -0.568014 1.440386 3 1 0 -2.917276 1.079262 1.508340 4 6 0 -0.965669 1.038470 0.775683 5 1 0 -0.949093 2.105152 0.629230 6 6 0 0.331103 0.342439 0.413726 7 1 0 1.076044 0.618230 1.157312 8 1 0 0.683565 0.732079 -0.536337 9 6 0 0.264354 -1.198734 0.316899 10 1 0 -0.182927 -1.599197 1.221156 11 1 0 1.275358 -1.587313 0.262462 12 6 0 -0.509883 -1.655818 -0.897139 13 1 0 -1.522750 -1.303645 -0.967860 14 6 0 -0.015398 -2.419543 -1.848497 15 1 0 0.994175 -2.786908 -1.816444 16 1 0 -0.600103 -2.711149 -2.700221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072753 0.000000 3 H 1.073391 1.819395 0.000000 4 C 1.316667 2.102404 2.084999 0.000000 5 H 2.061686 3.039858 2.387264 1.076817 0.000000 6 C 2.538685 2.833375 3.506145 1.515615 2.189178 7 H 3.137812 3.446826 4.035143 2.119159 2.567292 8 H 3.287536 3.689771 4.155393 2.129611 2.430935 9 C 3.020254 2.734705 4.090424 2.593939 3.533506 10 H 2.804040 2.229844 3.838396 2.787189 3.828784 11 H 4.050246 3.760934 5.122599 3.490034 4.326315 12 C 3.412499 3.054533 4.366065 3.203945 4.082597 13 H 2.909033 2.594516 3.708708 2.972505 3.807844 14 C 4.721099 4.334990 5.650743 4.443782 5.242498 15 H 5.431581 5.040096 6.426578 5.019326 5.804297 16 H 5.295959 4.912543 6.119517 5.125934 5.865475 6 7 8 9 10 6 C 0.000000 7 H 1.088080 0.000000 8 H 1.085665 1.742253 0.000000 9 C 1.545653 2.160207 2.152159 0.000000 10 H 2.164745 2.550700 3.045396 1.085409 0.000000 11 H 2.153705 2.388494 2.523466 1.084476 1.745231 12 C 2.533506 3.450685 2.693798 1.510714 2.144126 13 H 2.838158 3.868293 3.032855 2.203486 2.583460 14 C 3.586957 4.410692 3.484687 2.501515 3.181793 15 H 3.899505 4.521603 3.757449 2.757914 3.467454 16 H 4.459620 5.364214 4.264507 3.483920 4.097276 11 12 13 14 15 11 H 0.000000 12 C 2.129895 0.000000 13 H 3.069783 1.074675 0.000000 14 C 2.610519 1.316387 2.071922 0.000000 15 H 2.416597 2.094440 3.042216 1.074813 0.000000 16 H 3.682099 2.091165 2.415248 1.073474 1.824424 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 2.038166 -0.992626 -0.234067 2 1 0 1.404533 -1.349992 -1.022482 3 1 0 2.895565 -1.598240 -0.009862 4 6 0 1.798427 0.119758 0.428306 5 1 0 2.484070 0.415719 1.204086 6 6 0 0.656025 1.090752 0.206548 7 1 0 1.067061 1.991112 -0.245470 8 1 0 0.254852 1.384728 1.171590 9 6 0 -0.506860 0.573928 -0.670741 10 1 0 -0.110819 0.179976 -1.601367 11 1 0 -1.147632 1.410766 -0.926085 12 6 0 -1.324609 -0.480050 0.038253 13 1 0 -0.785301 -1.348785 0.368970 14 6 0 -2.614676 -0.380076 0.280346 15 1 0 -3.187341 0.475112 -0.029379 16 1 0 -3.153831 -1.150508 0.798124 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3697734 1.9586512 1.7381034 ********************************************************************** 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 -- -11.17557 -11.17040 -11.16844 -11.16730 -11.15740 Alpha occ. eigenvalues -- -11.15443 -1.10017 -1.04826 -0.97539 -0.87752 Alpha occ. eigenvalues -- -0.76370 -0.73676 -0.66512 -0.62566 -0.60942 Alpha occ. eigenvalues -- -0.59613 -0.55348 -0.52493 -0.50018 -0.47582 Alpha occ. eigenvalues -- -0.46444 -0.36534 -0.35641 Alpha virt. eigenvalues -- 0.18845 0.19532 0.27460 0.29111 0.30968 Alpha virt. eigenvalues -- 0.32084 0.33600 0.35590 0.37047 0.38340 Alpha virt. eigenvalues -- 0.38583 0.40856 0.42000 0.51299 0.51741 Alpha virt. eigenvalues -- 0.59879 0.62280 0.84389 0.91482 0.93318 Alpha virt. eigenvalues -- 0.96475 0.98612 1.01178 1.03129 1.05966 Alpha virt. eigenvalues -- 1.07263 1.10384 1.11515 1.12184 1.13778 Alpha virt. eigenvalues -- 1.18129 1.20420 1.30081 1.33295 1.33920 Alpha virt. eigenvalues -- 1.37844 1.39151 1.39465 1.40809 1.43769 Alpha virt. eigenvalues -- 1.45595 1.47230 1.59945 1.64422 1.66548 Alpha virt. eigenvalues -- 1.73581 1.75849 1.99739 2.06048 2.29488 Alpha virt. eigenvalues -- 2.54707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213226 0.398281 0.397767 0.543303 -0.045086 -0.069948 2 H 0.398281 0.465368 -0.022114 -0.051213 0.002263 -0.002593 3 H 0.397767 -0.022114 0.463654 -0.051105 -0.002686 0.002439 4 C 0.543303 -0.051213 -0.051105 5.257868 0.403747 0.264585 5 H -0.045086 0.002263 -0.002686 0.403747 0.460160 -0.040839 6 C -0.069948 -0.002593 0.002439 0.264585 -0.040839 5.452477 7 H -0.000077 0.000066 -0.000059 -0.049782 0.000127 0.384886 8 H 0.001862 0.000039 -0.000046 -0.047593 -0.001426 0.381811 9 C -0.004268 -0.000064 0.000041 -0.071696 0.002176 0.254574 10 H 0.000829 0.001448 -0.000023 -0.002215 0.000005 -0.046604 11 H -0.000040 0.000021 0.000000 0.003143 -0.000028 -0.039844 12 C -0.000786 -0.000088 -0.000007 0.001984 -0.000076 -0.092492 13 H 0.001915 0.000118 0.000035 0.002489 -0.000002 -0.001416 14 C 0.000082 0.000026 0.000000 0.000150 0.000000 0.000546 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000034 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000076 7 8 9 10 11 12 1 C -0.000077 0.001862 -0.004268 0.000829 -0.000040 -0.000786 2 H 0.000066 0.000039 -0.000064 0.001448 0.000021 -0.000088 3 H -0.000059 -0.000046 0.000041 -0.000023 0.000000 -0.000007 4 C -0.049782 -0.047593 -0.071696 -0.002215 0.003143 0.001984 5 H 0.000127 -0.001426 0.002176 0.000005 -0.000028 -0.000076 6 C 0.384886 0.381811 0.254574 -0.046604 -0.039844 -0.092492 7 H 0.502872 -0.026781 -0.039093 -0.000847 -0.002524 0.003913 8 H -0.026781 0.505617 -0.042946 0.003361 -0.000659 -0.001033 9 C -0.039093 -0.042946 5.435340 0.384670 0.396043 0.270659 10 H -0.000847 0.003361 0.384670 0.507654 -0.023894 -0.047929 11 H -0.002524 -0.000659 0.396043 -0.023894 0.491223 -0.051096 12 C 0.003913 -0.001033 0.270659 -0.047929 -0.051096 5.292452 13 H 0.000018 0.000056 -0.037762 -0.000474 0.002105 0.396217 14 C -0.000017 0.000796 -0.080283 0.000432 0.001763 0.543260 15 H -0.000002 0.000054 -0.001777 0.000082 0.002423 -0.054714 16 H 0.000001 -0.000012 0.002684 -0.000063 0.000067 -0.051679 13 14 15 16 1 C 0.001915 0.000082 0.000000 0.000000 2 H 0.000118 0.000026 0.000000 0.000000 3 H 0.000035 0.000000 0.000000 0.000000 4 C 0.002489 0.000150 -0.000001 0.000001 5 H -0.000002 0.000000 0.000000 0.000000 6 C -0.001416 0.000546 0.000034 -0.000076 7 H 0.000018 -0.000017 -0.000002 0.000001 8 H 0.000056 0.000796 0.000054 -0.000012 9 C -0.037762 -0.080283 -0.001777 0.002684 10 H -0.000474 0.000432 0.000082 -0.000063 11 H 0.002105 0.001763 0.002423 0.000067 12 C 0.396217 0.543260 -0.054714 -0.051679 13 H 0.440914 -0.039355 0.002183 -0.001927 14 C -0.039355 5.197631 0.399615 0.396616 15 H 0.002183 0.399615 0.472485 -0.021929 16 H -0.001927 0.396616 -0.021929 0.467620 Mulliken charges: 1 1 C -0.437060 2 H 0.208443 3 H 0.212105 4 C -0.203666 5 H 0.221665 6 C -0.447540 7 H 0.227299 8 H 0.226901 9 C -0.468297 10 H 0.223567 11 H 0.221296 12 C -0.208585 13 H 0.234887 14 C -0.421262 15 H 0.201547 16 H 0.208699 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016512 4 C 0.018000 6 C 0.006660 9 C -0.023434 12 C 0.026303 14 C -0.011016 Electronic spatial extent (au): = 750.5899 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2282 Y= 0.3785 Z= 0.0426 Tot= 0.4440 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7181 YY= -37.6420 ZZ= -40.0120 XY= -0.8773 XZ= 0.6992 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0726 YY= 1.1487 ZZ= -1.2213 XY= -0.8773 XZ= 0.6992 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4508 YYY= 0.5170 ZZZ= -0.6899 XYY= 1.0252 XXY= -1.1198 XXZ= 6.7501 XZZ= 2.3378 YZZ= 0.7192 YYZ= -0.3011 XYZ= 4.2539 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.0144 YYYY= -195.5580 ZZZZ= -100.8765 XXXY= -13.6527 XXXZ= 6.6539 YYYX= -2.3347 YYYZ= -2.2300 ZZZX= 2.7138 ZZZY= 2.5327 XXYY= -146.2611 XXZZ= -145.7461 YYZZ= -49.1518 XXYZ= -6.1523 YYXZ= -3.9352 ZZXY= 1.4510 N-N= 2.192095142734D+02 E-N=-9.766067711634D+02 KE= 2.312730806159D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RHF|3-21G|C6H10|YQ711|26-Nov-2013| 0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-2.057 2179644,0.4859832093,1.2623968585|H,-2.1478199856,-0.5680139011,1.4403 858948|H,-2.9172762567,1.079262396,1.5083395113|C,-0.965668967,1.03847 03964,0.7756832972|H,-0.9490926195,2.10515235,0.6292296786|C,0.3311025 623,0.3424390362,0.4137258096|H,1.0760444728,0.6182302135,1.1573115231 |H,0.6835646211,0.7320792358,-0.5363365547|C,0.2643535786,-1.198733525 2,0.3168988977|H,-0.1829273505,-1.5991970743,1.2211557737|H,1.27535816 8,-1.5873133843,0.262462012|C,-0.5098834539,-1.6558176676,-0.897138567 4|H,-1.5227501414,-1.3036451813,-0.9678599283|C,-0.0153983974,-2.41954 34198,-1.8484973276|H,0.9941749232,-2.7869078982,-1.8164442372|H,-0.60 01031097,-2.7111491455,-2.7002212013||Version=EM64W-G09RevD.01|State=1 -A|HF=-231.6896157|RMSD=5.258e-009|RMSF=1.035e-005|Dipole=0.1110796,0. 1183451,0.0645709|Quadrupole=1.1804752,-0.0519816,-1.1284936,-0.267775 8,-0.1478593,0.2135652|PG=C01 [X(C6H10)]||@ Statistics are no substitute for judgment. -- Henry Clay Job cpu time: 0 days 0 hours 1 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 13:47:12 2013.