Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1684. 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-Jan-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\reactant\cyclohexdiene_631G_xs3015. chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.2621 -1.42228 0.53697 C -1.22042 -0.76787 0.00047 C -1.21515 0.77572 -0.00046 C 0.27169 1.42054 -0.53715 C 1.286 0.72691 0.00021 C 1.28092 -0.73529 -0.00019 H 0.24336 -2.51093 0.54454 H -1.7874 -1.12989 -0.88377 H -1.77813 1.14062 -0.88602 H 0.26012 2.50919 -0.54503 H 2.14521 1.21596 0.45373 H 2.13695 -1.22988 -0.45385 H -1.77946 1.14163 0.88383 H -1.78598 -1.12886 0.88604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.707 estimate D2E/DX2 ! ! R2 R(1,6) 1.3411 estimate D2E/DX2 ! ! R3 R(1,7) 1.0888 estimate D2E/DX2 ! ! R4 R(2,3) 1.5436 estimate D2E/DX2 ! ! R5 R(2,8) 1.111 estimate D2E/DX2 ! ! R6 R(2,14) 1.111 estimate D2E/DX2 ! ! R7 R(3,4) 1.7072 estimate D2E/DX2 ! ! R8 R(3,9) 1.111 estimate D2E/DX2 ! ! R9 R(3,13) 1.111 estimate D2E/DX2 ! ! R10 R(4,5) 1.3412 estimate D2E/DX2 ! ! R11 R(4,10) 1.0887 estimate D2E/DX2 ! ! R12 R(5,6) 1.4622 estimate D2E/DX2 ! ! R13 R(5,11) 1.0877 estimate D2E/DX2 ! ! R14 R(6,12) 1.0878 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.7257 estimate D2E/DX2 ! ! A2 A(2,1,7) 111.7486 estimate D2E/DX2 ! ! A3 A(6,1,7) 121.8729 estimate D2E/DX2 ! ! A4 A(1,2,3) 112.3695 estimate D2E/DX2 ! ! A5 A(1,2,8) 124.6402 estimate D2E/DX2 ! ! A6 A(1,2,14) 93.843 estimate D2E/DX2 ! ! A7 A(3,2,8) 109.093 estimate D2E/DX2 ! ! A8 A(3,2,14) 109.0943 estimate D2E/DX2 ! ! A9 A(8,2,14) 105.588 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.3874 estimate D2E/DX2 ! ! A11 A(2,3,9) 109.0978 estimate D2E/DX2 ! ! A12 A(2,3,13) 109.0953 estimate D2E/DX2 ! ! A13 A(4,3,9) 93.8244 estimate D2E/DX2 ! ! A14 A(4,3,13) 124.6245 estimate D2E/DX2 ! ! A15 A(9,3,13) 105.5972 estimate D2E/DX2 ! ! A16 A(3,4,5) 109.7169 estimate D2E/DX2 ! ! A17 A(3,4,10) 111.7581 estimate D2E/DX2 ! ! A18 A(5,4,10) 121.8759 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.9603 estimate D2E/DX2 ! ! A20 A(4,5,11) 122.1371 estimate D2E/DX2 ! ! A21 A(6,5,11) 116.9026 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.9835 estimate D2E/DX2 ! ! A23 A(1,6,12) 122.14 estimate D2E/DX2 ! ! A24 A(5,6,12) 116.8764 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -42.328 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 93.2551 estimate D2E/DX2 ! ! D3 D(6,1,2,14) -154.7972 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 179.3423 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -45.0746 estimate D2E/DX2 ! ! D6 D(7,1,2,14) 66.8731 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 46.6469 estimate D2E/DX2 ! ! D8 D(2,1,6,12) -133.3497 estimate D2E/DX2 ! ! D9 D(7,1,6,5) 179.9982 estimate D2E/DX2 ! ! D10 D(7,1,6,12) 0.0016 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 39.7154 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 142.3632 estimate D2E/DX2 ! ! D13 D(1,2,3,13) -102.7413 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -102.7433 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -0.0955 estimate D2E/DX2 ! ! D16 D(8,2,3,13) 114.8 estimate D2E/DX2 ! ! D17 D(14,2,3,4) 142.3752 estimate D2E/DX2 ! ! D18 D(14,2,3,9) -114.977 estimate D2E/DX2 ! ! D19 D(14,2,3,13) -0.0815 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -42.3447 estimate D2E/DX2 ! ! D21 D(2,3,4,10) 179.3205 estimate D2E/DX2 ! ! D22 D(9,3,4,5) -154.8133 estimate D2E/DX2 ! ! D23 D(9,3,4,10) 66.8519 estimate D2E/DX2 ! ! D24 D(13,3,4,5) 93.2472 estimate D2E/DX2 ! ! D25 D(13,3,4,10) -45.0876 estimate D2E/DX2 ! ! D26 D(3,4,5,6) 46.6439 estimate D2E/DX2 ! ! D27 D(3,4,5,11) -133.3554 estimate D2E/DX2 ! ! D28 D(10,4,5,6) -179.9968 estimate D2E/DX2 ! ! D29 D(10,4,5,11) 0.004 estimate D2E/DX2 ! ! D30 D(4,5,6,1) -55.73 estimate D2E/DX2 ! ! D31 D(4,5,6,12) 124.2668 estimate D2E/DX2 ! ! D32 D(11,5,6,1) 124.2693 estimate D2E/DX2 ! ! D33 D(11,5,6,12) -55.7339 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.262098 -1.422277 0.536968 2 6 0 -1.220419 -0.767871 0.000467 3 6 0 -1.215145 0.775724 -0.000457 4 6 0 0.271692 1.420539 -0.537151 5 6 0 1.286004 0.726911 0.000212 6 6 0 1.280923 -0.735286 -0.000193 7 1 0 0.243361 -2.510935 0.544540 8 1 0 -1.787400 -1.129888 -0.883769 9 1 0 -1.778132 1.140618 -0.886015 10 1 0 0.260118 2.509193 -0.545028 11 1 0 2.145205 1.215957 0.453734 12 1 0 2.136953 -1.229877 -0.453850 13 1 0 -1.779455 1.141634 0.883832 14 1 0 -1.785983 -1.128860 0.886041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.707026 0.000000 3 C 2.702273 1.543604 0.000000 4 C 3.038985 2.702697 1.707194 0.000000 5 C 2.440389 2.918309 2.501625 1.341159 0.000000 6 C 1.341083 2.501554 2.917791 2.440175 1.462206 7 H 1.088846 2.340286 3.636810 4.077665 3.444858 8 H 2.510862 1.111034 2.176941 3.296162 3.697964 9 H 3.571533 2.176976 1.110997 2.098057 3.216439 10 H 4.077643 3.637128 2.340486 1.088743 2.127500 11 H 3.242422 3.932995 3.419364 2.129262 1.087692 12 H 2.129277 3.419328 3.932501 3.242044 2.181584 13 H 3.295738 2.176939 1.110992 2.510814 3.217113 14 H 2.098233 1.111043 2.176965 3.571966 3.696712 6 7 8 9 10 6 C 0.000000 7 H 2.127486 0.000000 8 H 3.217301 2.841011 0.000000 9 H 3.696149 4.412115 2.270526 0.000000 10 H 3.444638 5.137034 4.189270 2.478655 0.000000 11 H 2.181830 4.185091 4.770460 4.146466 2.494701 12 H 1.087756 2.494711 3.949098 4.597163 4.184671 13 H 3.697329 4.189053 2.878244 1.769848 2.841077 14 H 3.216555 2.478909 1.769811 2.879371 4.412473 11 12 13 14 11 H 0.000000 12 H 2.608809 0.000000 13 H 3.948856 4.769876 0.000000 14 H 4.597749 4.146678 2.270504 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.494604 -0.261281 0.243421 2 6 0 -0.783113 1.238882 -0.153100 3 6 0 0.729467 1.270921 0.153153 4 6 0 1.504438 -0.197607 -0.243531 5 6 0 0.742864 -1.230658 0.145724 6 6 0 -0.689700 -1.260916 -0.145633 7 1 0 -2.563132 -0.268893 0.034200 8 1 0 -0.975779 1.800695 -1.092058 9 1 0 1.249320 1.846315 -0.642454 10 1 0 2.572280 -0.159691 -0.034631 11 1 0 1.152837 -2.079705 0.688050 12 1 0 -1.063004 -2.126718 -0.688077 13 1 0 0.898186 1.840153 1.092201 14 1 0 -1.326826 1.791794 0.642565 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8003765 4.6960898 2.5321648 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 212.7953833638 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 3.62D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=37452126. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.301939550 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0112 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19692 -10.19672 -10.19322 -10.19288 -10.18782 Alpha occ. eigenvalues -- -10.18782 -0.81840 -0.73023 -0.72460 -0.59306 Alpha occ. eigenvalues -- -0.58666 -0.49000 -0.48741 -0.43384 -0.42579 Alpha occ. eigenvalues -- -0.40188 -0.37387 -0.33406 -0.32577 -0.32317 Alpha occ. eigenvalues -- -0.23759 -0.21159 Alpha virt. eigenvalues -- -0.03793 0.00042 0.10610 0.11573 0.13105 Alpha virt. eigenvalues -- 0.14382 0.14468 0.16236 0.18766 0.21356 Alpha virt. eigenvalues -- 0.22058 0.24168 0.25251 0.33442 0.36071 Alpha virt. eigenvalues -- 0.39135 0.50049 0.53519 0.54545 0.54956 Alpha virt. eigenvalues -- 0.55489 0.59015 0.62351 0.63400 0.65180 Alpha virt. eigenvalues -- 0.65279 0.66687 0.71386 0.71957 0.74527 Alpha virt. eigenvalues -- 0.76703 0.81569 0.82009 0.84418 0.85857 Alpha virt. eigenvalues -- 0.85939 0.88580 0.89864 0.91516 0.92187 Alpha virt. eigenvalues -- 0.95035 1.02063 1.04211 1.15415 1.17285 Alpha virt. eigenvalues -- 1.18152 1.24394 1.33165 1.36108 1.45439 Alpha virt. eigenvalues -- 1.54728 1.54896 1.63134 1.63981 1.70514 Alpha virt. eigenvalues -- 1.73641 1.77855 1.84340 1.88146 1.89046 Alpha virt. eigenvalues -- 1.89700 1.94886 1.99164 1.99846 2.00799 Alpha virt. eigenvalues -- 2.02391 2.08890 2.17567 2.19017 2.20290 Alpha virt. eigenvalues -- 2.24155 2.28351 2.29401 2.34753 2.38080 Alpha virt. eigenvalues -- 2.40921 2.41358 2.43703 2.46287 2.47664 Alpha virt. eigenvalues -- 2.50050 2.53190 2.58997 2.59880 2.62484 Alpha virt. eigenvalues -- 2.68549 2.69091 2.74835 2.78666 2.82913 Alpha virt. eigenvalues -- 2.83137 2.92711 2.93562 3.14969 3.18652 Alpha virt. eigenvalues -- 3.27000 3.27441 3.30164 3.39086 3.48634 Alpha virt. eigenvalues -- 3.53408 3.62068 4.17404 4.26110 4.33242 Alpha virt. eigenvalues -- 4.49237 4.55514 4.61957 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.998128 0.339923 -0.030579 -0.020396 -0.043077 0.632061 2 C 0.339923 4.962627 0.360965 -0.030545 -0.026714 -0.040781 3 C -0.030579 0.360965 4.962668 0.339895 -0.040769 -0.026734 4 C -0.020396 -0.030545 0.339895 4.998249 0.632000 -0.043092 5 C -0.043077 -0.026714 -0.040769 0.632000 4.859629 0.395643 6 C 0.632061 -0.040781 -0.026734 -0.043092 0.395643 4.859542 7 H 0.354932 -0.045298 0.002421 0.000248 0.005765 -0.037122 8 H -0.014971 0.387500 -0.039482 0.002137 -0.000027 -0.005139 9 H 0.002857 -0.031757 0.367417 -0.058009 0.004662 0.000911 10 H 0.000248 0.002418 -0.045277 0.354931 -0.037130 0.005766 11 H 0.003184 0.000249 0.006801 -0.046030 0.373551 -0.049887 12 H -0.046020 0.006802 0.000250 0.003186 -0.049911 0.373534 13 H 0.002138 -0.039481 0.387506 -0.014973 -0.005140 -0.000027 14 H -0.057985 0.367406 -0.031756 0.002855 0.000910 0.004662 7 8 9 10 11 12 1 C 0.354932 -0.014971 0.002857 0.000248 0.003184 -0.046020 2 C -0.045298 0.387500 -0.031757 0.002418 0.000249 0.006802 3 C 0.002421 -0.039482 0.367417 -0.045277 0.006801 0.000250 4 C 0.000248 0.002137 -0.058009 0.354931 -0.046030 0.003186 5 C 0.005765 -0.000027 0.004662 -0.037130 0.373551 -0.049911 6 C -0.037122 -0.005139 0.000911 0.005766 -0.049887 0.373534 7 H 0.644417 -0.001435 -0.000093 0.000014 -0.000176 -0.008878 8 H -0.001435 0.606434 -0.011650 -0.000144 -0.000007 0.000010 9 H -0.000093 -0.011650 0.666002 0.001276 -0.000281 0.000045 10 H 0.000014 -0.000144 0.001276 0.644382 -0.008872 -0.000176 11 H -0.000176 -0.000007 -0.000281 -0.008872 0.623888 -0.004250 12 H -0.008878 0.000010 0.000045 -0.000176 -0.004250 0.623929 13 H -0.000144 0.006468 -0.045070 -0.001432 0.000010 -0.000007 14 H 0.001277 -0.045085 0.001783 -0.000092 0.000045 -0.000280 13 14 1 C 0.002138 -0.057985 2 C -0.039481 0.367406 3 C 0.387506 -0.031756 4 C -0.014973 0.002855 5 C -0.005140 0.000910 6 C -0.000027 0.004662 7 H -0.000144 0.001277 8 H 0.006468 -0.045085 9 H -0.045070 0.001783 10 H -0.001432 -0.000092 11 H 0.000010 0.000045 12 H -0.000007 -0.000280 13 H 0.606412 -0.011650 14 H -0.011650 0.666021 Mulliken charges: 1 1 C -0.120444 2 C -0.213315 3 C -0.213327 4 C -0.120456 5 C -0.069393 6 C -0.069338 7 H 0.084070 8 H 0.115391 9 H 0.101906 10 H 0.084086 11 H 0.101775 12 H 0.101767 13 H 0.115390 14 H 0.101889 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036375 2 C 0.003964 3 C 0.003969 4 C -0.036369 5 C 0.032382 6 C 0.032429 Electronic spatial extent (au): = 532.3174 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0012 Y= -0.0333 Z= -0.0001 Tot= 0.0333 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.8706 YY= -34.3460 ZZ= -38.0737 XY= -0.0336 XZ= 1.5189 YZ= 0.0321 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2262 YY= 1.7508 ZZ= -1.9770 XY= -0.0336 XZ= 1.5189 YZ= 0.0321 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0185 YYY= -2.8563 ZZZ= 0.0007 XYY= 0.0525 XXY= -0.2112 XXZ= 0.0756 XZZ= -0.0385 YZZ= 1.8390 YYZ= -0.0767 XYZ= -1.8002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -321.2294 YYYY= -326.7682 ZZZZ= -65.0087 XXXY= 0.3176 XXXZ= 3.7069 YYYX= -0.1709 YYYZ= 0.4082 ZZZX= 3.4472 ZZZY= 0.0735 XXYY= -111.7913 XXZZ= -71.1008 YYZZ= -61.1366 XXYZ= -0.1965 YYXZ= 6.4422 ZZXY= -0.2054 N-N= 2.127953833638D+02 E-N=-9.650151578073D+02 KE= 2.307254643872D+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 -0.048295773 0.007337520 -0.077176348 2 6 0.009643368 -0.001879011 0.075743628 3 6 0.009650465 0.001865728 -0.075743340 4 6 -0.048260231 -0.007163407 0.077203333 5 6 0.007115010 0.009732354 -0.022318048 6 6 0.007232399 -0.009735854 0.022265331 7 1 0.003160808 -0.000663750 0.001409806 8 1 0.028437460 -0.011912073 0.002136887 9 1 -0.013675376 -0.009994673 0.012932282 10 1 0.003147727 0.000708501 -0.001409658 11 1 0.013481621 0.000499324 -0.016806181 12 1 0.013440178 -0.000605644 0.016831534 13 1 0.028494691 0.011719855 -0.002130257 14 1 -0.013572347 0.010091130 -0.012938970 ------------------------------------------------------------------- Cartesian Forces: Max 0.077203333 RMS 0.028202908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037318083 RMS 0.012404884 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00394 0.01063 0.01772 0.02212 0.02351 Eigenvalues --- 0.02726 0.03032 0.03277 0.03804 0.05616 Eigenvalues --- 0.05668 0.08237 0.08856 0.10201 0.10780 Eigenvalues --- 0.11781 0.13157 0.16000 0.16000 0.17336 Eigenvalues --- 0.17425 0.17715 0.18101 0.22076 0.27646 Eigenvalues --- 0.32490 0.32491 0.32495 0.32495 0.34946 Eigenvalues --- 0.34958 0.35073 0.35081 0.35713 0.54549 Eigenvalues --- 0.54767 RFO step: Lambda=-7.07984456D-02 EMin= 3.93877843D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.750 Iteration 1 RMS(Cart)= 0.05289164 RMS(Int)= 0.00292508 Iteration 2 RMS(Cart)= 0.00299330 RMS(Int)= 0.00171341 Iteration 3 RMS(Cart)= 0.00000383 RMS(Int)= 0.00171340 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00171340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.22581 -0.03731 0.00000 -0.11771 -0.11780 3.10801 R2 2.53428 0.00256 0.00000 0.00525 0.00537 2.53965 R3 2.05762 0.00062 0.00000 0.00111 0.00111 2.05873 R4 2.91699 -0.00361 0.00000 -0.00549 -0.00524 2.91174 R5 2.09955 -0.01233 0.00000 -0.02338 -0.02338 2.07617 R6 2.09957 -0.00668 0.00000 -0.01267 -0.01267 2.08690 R7 3.22613 -0.03732 0.00000 -0.11778 -0.11788 3.10825 R8 2.09948 -0.00666 0.00000 -0.01263 -0.01263 2.08685 R9 2.09947 -0.01231 0.00000 -0.02334 -0.02334 2.07613 R10 2.53442 0.00250 0.00000 0.00517 0.00529 2.53972 R11 2.05743 0.00069 0.00000 0.00122 0.00122 2.05865 R12 2.76317 0.01099 0.00000 0.01707 0.01680 2.77996 R13 2.05544 0.00387 0.00000 0.00688 0.00688 2.06232 R14 2.05556 0.00383 0.00000 0.00682 0.00682 2.06238 A1 1.91508 0.01800 0.00000 0.07553 0.07398 1.98905 A2 1.95038 -0.00260 0.00000 0.01199 0.01095 1.96133 A3 2.12708 -0.00364 0.00000 -0.00780 -0.01083 2.11625 A4 1.96122 0.00420 0.00000 0.02565 0.02162 1.98284 A5 2.17538 -0.02483 0.00000 -0.11964 -0.11750 2.05789 A6 1.63787 0.01516 0.00000 0.08584 0.08631 1.72418 A7 1.90403 0.01095 0.00000 0.02652 0.02487 1.92891 A8 1.90406 -0.00265 0.00000 -0.00195 -0.00390 1.90015 A9 1.84286 -0.00117 0.00000 0.00205 0.00445 1.84731 A10 1.96153 0.00415 0.00000 0.02551 0.02148 1.98301 A11 1.90412 -0.00264 0.00000 -0.00193 -0.00388 1.90024 A12 1.90407 0.01096 0.00000 0.02653 0.02488 1.92895 A13 1.63754 0.01518 0.00000 0.08593 0.08640 1.72395 A14 2.17511 -0.02480 0.00000 -0.11956 -0.11742 2.05769 A15 1.84302 -0.00119 0.00000 0.00199 0.00440 1.84742 A16 1.91492 0.01803 0.00000 0.07558 0.07404 1.98896 A17 1.95055 -0.00264 0.00000 0.01188 0.01084 1.96139 A18 2.12714 -0.00363 0.00000 -0.00778 -0.01080 2.11633 A19 2.11115 -0.01012 0.00000 -0.00840 -0.01079 2.10036 A20 2.13169 0.00645 0.00000 0.00873 0.00991 2.14160 A21 2.04034 0.00367 0.00000 -0.00033 0.00080 2.04114 A22 2.11156 -0.01016 0.00000 -0.00853 -0.01092 2.10064 A23 2.13175 0.00644 0.00000 0.00868 0.00986 2.14160 A24 2.03988 0.00372 0.00000 -0.00015 0.00098 2.04086 D1 -0.73876 0.01524 0.00000 0.11289 0.11411 -0.62465 D2 1.62761 0.00847 0.00000 0.04133 0.04516 1.67277 D3 -2.70172 0.00999 0.00000 0.06821 0.06760 -2.63412 D4 3.13011 0.00507 0.00000 0.03669 0.03536 -3.11771 D5 -0.78670 -0.00170 0.00000 -0.03486 -0.03358 -0.82028 D6 1.16716 -0.00018 0.00000 -0.00799 -0.01114 1.15601 D7 0.81414 -0.01066 0.00000 -0.10037 -0.10242 0.71172 D8 -2.32739 -0.00778 0.00000 -0.08570 -0.08792 -2.41531 D9 3.14156 0.00274 0.00000 0.00051 -0.00025 3.14132 D10 0.00003 0.00562 0.00000 0.01518 0.01425 0.01428 D11 0.69316 -0.02267 0.00000 -0.13239 -0.13236 0.56080 D12 2.48471 -0.00436 0.00000 -0.02137 -0.02161 2.46310 D13 -1.79317 -0.00126 0.00000 -0.00566 -0.00479 -1.79797 D14 -1.79321 -0.00127 0.00000 -0.00569 -0.00483 -1.79804 D15 -0.00167 0.01704 0.00000 0.10532 0.10593 0.10426 D16 2.00364 0.02014 0.00000 0.12104 0.12274 2.12638 D17 2.48492 -0.00437 0.00000 -0.02144 -0.02168 2.46324 D18 -2.00673 0.01393 0.00000 0.08957 0.08908 -1.91765 D19 -0.00142 0.01703 0.00000 0.10529 0.10589 0.10447 D20 -0.73906 0.01526 0.00000 0.11295 0.11417 -0.62489 D21 3.12973 0.00509 0.00000 0.03676 0.03543 -3.11802 D22 -2.70200 0.01000 0.00000 0.06822 0.06761 -2.63439 D23 1.16679 -0.00018 0.00000 -0.00797 -0.01112 1.15566 D24 1.62747 0.00847 0.00000 0.04129 0.04512 1.67259 D25 -0.78693 -0.00170 0.00000 -0.03490 -0.03362 -0.82054 D26 0.81409 -0.01063 0.00000 -0.10025 -0.10230 0.71179 D27 -2.32749 -0.00775 0.00000 -0.08559 -0.08781 -2.41530 D28 -3.14154 0.00276 0.00000 0.00056 -0.00020 3.14145 D29 0.00007 0.00563 0.00000 0.01522 0.01429 0.01436 D30 -0.97267 0.02236 0.00000 0.15103 0.14899 -0.82368 D31 2.16886 0.01963 0.00000 0.13710 0.13531 2.30417 D32 2.16891 0.01964 0.00000 0.13711 0.13532 2.30423 D33 -0.97274 0.01690 0.00000 0.12319 0.12163 -0.85111 Item Value Threshold Converged? Maximum Force 0.037318 0.000450 NO RMS Force 0.012405 0.000300 NO Maximum Displacement 0.123001 0.001800 NO RMS Displacement 0.053007 0.001200 NO Predicted change in Energy=-4.408676D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.225117 -1.412799 0.471912 2 6 0 -1.220910 -0.765864 0.029779 3 6 0 -1.215715 0.773805 -0.029788 4 6 0 0.234604 1.411269 -0.472090 5 6 0 1.295163 0.731284 -0.004045 6 6 0 1.290133 -0.739779 0.004023 7 1 0 0.205699 -2.501984 0.484460 8 1 0 -1.722569 -1.183733 -0.853839 9 1 0 -1.814900 1.099755 -0.898261 10 1 0 0.222331 2.500515 -0.484905 11 1 0 2.182918 1.225027 0.394852 12 1 0 2.174649 -1.239327 -0.394929 13 1 0 -1.714366 1.195092 0.853887 14 1 0 -1.822334 -1.087682 0.898274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.644688 0.000000 3 C 2.666259 1.540829 0.000000 4 C 2.977682 2.666515 1.644816 0.000000 5 C 2.443077 2.928006 2.511370 1.343961 0.000000 6 C 1.343926 2.511311 2.927688 2.442915 1.471094 7 H 1.089431 2.292610 3.607722 4.028570 3.446679 8 H 2.367186 1.098662 2.183555 3.272659 3.673711 9 H 3.514537 2.166707 1.104315 2.116396 3.256975 10 H 4.028589 3.607918 2.292736 1.089390 2.124234 11 H 3.285886 3.960173 3.454653 2.140607 1.091334 12 H 2.140603 3.454615 3.959873 3.285633 2.193079 13 H 3.272398 2.183575 1.098643 2.367157 3.163610 14 H 2.116492 1.104337 2.166660 3.514775 3.720430 6 7 8 9 10 6 C 0.000000 7 H 2.124191 0.000000 8 H 3.163764 2.692034 0.000000 9 H 3.720112 4.355142 2.285786 0.000000 10 H 3.446557 5.095581 4.182395 2.506651 0.000000 11 H 2.193233 4.219957 4.755437 4.203615 2.498948 12 H 1.091366 2.498878 3.924538 4.652005 4.219722 13 H 3.673283 4.182283 2.928344 1.757617 2.692079 14 H 3.257019 2.506872 1.757578 2.830631 4.355341 11 12 13 14 11 H 0.000000 12 H 2.587830 0.000000 13 H 3.924338 4.755036 0.000000 14 H 4.652322 4.203718 2.285756 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.184268 -1.475439 0.212732 2 6 0 -1.256796 -0.750497 -0.107877 3 6 0 -1.241620 0.775070 0.107921 4 6 0 0.213536 1.471531 -0.212829 5 6 0 1.268884 0.712006 0.127159 6 6 0 1.254404 -0.736879 -0.127086 7 1 0 0.157842 -2.549270 0.030947 8 1 0 -1.759568 -1.000866 -1.052119 9 1 0 -1.837170 1.254544 -0.688909 10 1 0 0.208273 2.545680 -0.031315 11 1 0 2.159084 1.120860 0.608192 12 1 0 2.136399 -1.163179 -0.608160 13 1 0 -1.739115 1.035421 1.052238 14 1 0 -1.861803 -1.217951 0.689001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8304765 4.8018507 2.5453618 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 214.0080325897 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 3.14D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\reactant\cyclohexdiene_631G_xs3015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.718029 0.004167 -0.004117 -0.695988 Ang= 88.22 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=37452126. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.349639236 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0111 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 -0.038101742 0.006350153 -0.067976888 2 6 0.017544025 -0.003940727 0.064584716 3 6 0.017592251 0.003865980 -0.064594990 4 6 -0.038116174 -0.006162100 0.067991591 5 6 0.003404974 0.003178166 -0.020826741 6 6 0.003481338 -0.003185845 0.020809640 7 1 0.002691871 -0.000368483 0.001889149 8 1 0.018155706 -0.008562029 -0.000999772 9 1 -0.011244779 -0.005790166 0.008784360 10 1 0.002687384 0.000375612 -0.001886576 11 1 0.007457687 0.000577406 -0.017575609 12 1 0.007432768 -0.000638443 0.017585939 13 1 0.018198439 0.008438911 0.001000245 14 1 -0.011183747 0.005861567 -0.008785061 ------------------------------------------------------------------- Cartesian Forces: Max 0.067991591 RMS 0.023984884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033648753 RMS 0.009647599 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.77D-02 DEPred=-4.41D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 5.52D-01 DXNew= 5.0454D-01 1.6565D+00 Trust test= 1.08D+00 RLast= 5.52D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.595 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08800871 RMS(Int)= 0.02243958 Iteration 2 RMS(Cart)= 0.02056292 RMS(Int)= 0.01010492 Iteration 3 RMS(Cart)= 0.00039636 RMS(Int)= 0.01009967 Iteration 4 RMS(Cart)= 0.00000382 RMS(Int)= 0.01009967 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.01009967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.10801 -0.03363 -0.23560 0.00000 -0.23629 2.87172 R2 2.53965 -0.00178 0.01074 0.00000 0.01179 2.55144 R3 2.05873 0.00034 0.00221 0.00000 0.00221 2.06094 R4 2.91174 0.00062 -0.01049 0.00000 -0.01005 2.90170 R5 2.07617 -0.00423 -0.04676 0.00000 -0.04676 2.02941 R6 2.08690 -0.00253 -0.02534 0.00000 -0.02534 2.06155 R7 3.10825 -0.03365 -0.23576 0.00000 -0.23645 2.87181 R8 2.08685 -0.00252 -0.02526 0.00000 -0.02526 2.06160 R9 2.07613 -0.00422 -0.04667 0.00000 -0.04667 2.02946 R10 2.53972 -0.00180 0.01059 0.00000 0.01164 2.55135 R11 2.05865 0.00037 0.00245 0.00000 0.00245 2.06109 R12 2.77996 0.00467 0.03359 0.00000 0.03264 2.81260 R13 2.06232 -0.00010 0.01376 0.00000 0.01376 2.07608 R14 2.06238 -0.00011 0.01364 0.00000 0.01364 2.07603 A1 1.98905 0.01234 0.14796 0.00000 0.13704 2.12609 A2 1.96133 -0.00041 0.02191 0.00000 0.01499 1.97633 A3 2.11625 -0.00355 -0.02166 0.00000 -0.03770 2.07855 A4 1.98284 0.00207 0.04324 0.00000 0.02136 2.00420 A5 2.05789 -0.01598 -0.23499 0.00000 -0.22185 1.83603 A6 1.72418 0.01113 0.17261 0.00000 0.17329 1.89746 A7 1.92891 0.00598 0.04975 0.00000 0.03993 1.96883 A8 1.90015 -0.00144 -0.00781 0.00000 -0.01727 1.88288 A9 1.84731 -0.00065 0.00890 0.00000 0.02194 1.86925 A10 1.98301 0.00205 0.04296 0.00000 0.02105 2.00406 A11 1.90024 -0.00144 -0.00776 0.00000 -0.01722 1.88301 A12 1.92895 0.00598 0.04976 0.00000 0.03992 1.96887 A13 1.72395 0.01115 0.17281 0.00000 0.17351 1.89745 A14 2.05769 -0.01597 -0.23483 0.00000 -0.22171 1.83599 A15 1.84742 -0.00066 0.00880 0.00000 0.02186 1.86927 A16 1.98896 0.01235 0.14807 0.00000 0.13717 2.12612 A17 1.96139 -0.00043 0.02169 0.00000 0.01478 1.97617 A18 2.11633 -0.00354 -0.02161 0.00000 -0.03766 2.07868 A19 2.10036 -0.00585 -0.02159 0.00000 -0.03510 2.06526 A20 2.14160 0.00209 0.01982 0.00000 0.02693 2.16854 A21 2.04114 0.00374 0.00160 0.00000 0.00759 2.04872 A22 2.10064 -0.00588 -0.02185 0.00000 -0.03539 2.06525 A23 2.14160 0.00208 0.01972 0.00000 0.02684 2.16845 A24 2.04086 0.00377 0.00196 0.00000 0.00796 2.04882 D1 -0.62465 0.01286 0.22822 0.00000 0.23446 -0.39019 D2 1.67277 0.00752 0.09032 0.00000 0.11224 1.78501 D3 -2.63412 0.00757 0.13521 0.00000 0.13330 -2.50082 D4 -3.11771 0.00369 0.07073 0.00000 0.06144 -3.05627 D5 -0.82028 -0.00165 -0.06717 0.00000 -0.06079 -0.88107 D6 1.15601 -0.00160 -0.02228 0.00000 -0.03973 1.11629 D7 0.71172 -0.01055 -0.20483 0.00000 -0.21601 0.49571 D8 -2.41531 -0.00828 -0.17584 0.00000 -0.19012 -2.60543 D9 3.14132 0.00161 -0.00049 0.00000 -0.00626 3.13506 D10 0.01428 0.00387 0.02851 0.00000 0.01964 0.03392 D11 0.56080 -0.01638 -0.26472 0.00000 -0.25824 0.30256 D12 2.46310 -0.00273 -0.04321 0.00000 -0.04194 2.42116 D13 -1.79797 -0.00101 -0.00958 0.00000 -0.00290 -1.80086 D14 -1.79804 -0.00101 -0.00966 0.00000 -0.00296 -1.80100 D15 0.10426 0.01264 0.21185 0.00000 0.21335 0.31761 D16 2.12638 0.01436 0.24548 0.00000 0.25239 2.37877 D17 2.46324 -0.00274 -0.04336 0.00000 -0.04207 2.42116 D18 -1.91765 0.01091 0.17815 0.00000 0.17423 -1.74342 D19 0.10447 0.01263 0.21178 0.00000 0.21328 0.31774 D20 -0.62489 0.01288 0.22833 0.00000 0.23451 -0.39038 D21 -3.11802 0.00370 0.07086 0.00000 0.06152 -3.05650 D22 -2.63439 0.00758 0.13523 0.00000 0.13330 -2.50109 D23 1.15566 -0.00159 -0.02224 0.00000 -0.03968 1.11598 D24 1.67259 0.00752 0.09024 0.00000 0.11215 1.78474 D25 -0.82054 -0.00166 -0.06724 0.00000 -0.06083 -0.88137 D26 0.71179 -0.01053 -0.20461 0.00000 -0.21584 0.49594 D27 -2.41530 -0.00827 -0.17563 0.00000 -0.18993 -2.60524 D28 3.14145 0.00162 -0.00040 0.00000 -0.00620 3.13525 D29 0.01436 0.00387 0.02857 0.00000 0.01971 0.03407 D30 -0.82368 0.01841 0.29799 0.00000 0.28028 -0.54339 D31 2.30417 0.01626 0.27062 0.00000 0.25636 2.56054 D32 2.30423 0.01627 0.27063 0.00000 0.25635 2.56058 D33 -0.85111 0.01413 0.24327 0.00000 0.23243 -0.61868 Item Value Threshold Converged? Maximum Force 0.033649 0.000450 NO RMS Force 0.009648 0.000300 NO Maximum Displacement 0.267434 0.001800 NO RMS Displacement 0.101567 0.001200 NO Predicted change in Energy=-6.097448D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.150232 -1.378049 0.349416 2 6 0 -1.211144 -0.759765 0.077916 3 6 0 -1.206119 0.767805 -0.077974 4 6 0 0.159404 1.376936 -0.349593 5 6 0 1.302103 0.739669 -0.016505 6 6 0 1.297191 -0.748324 0.016432 7 1 0 0.130980 -2.468257 0.371441 8 1 0 -1.581409 -1.265937 -0.793860 9 1 0 -1.873426 1.022701 -0.902537 10 1 0 0.147272 2.467326 -0.371835 11 1 0 2.232994 1.248343 0.269242 12 1 0 2.224647 -1.263211 -0.269236 13 1 0 -1.572846 1.276457 0.793887 14 1 0 -1.880059 -1.010110 0.902536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519648 0.000000 3 C 2.574304 1.535513 0.000000 4 C 2.842295 2.574229 1.519694 0.000000 5 C 2.438327 2.928076 2.509133 1.350118 0.000000 6 C 1.350166 2.509115 2.928161 2.438292 1.488366 7 H 1.090601 2.192350 3.530143 3.912315 3.436979 8 H 2.078035 1.073918 2.188479 3.195713 3.597413 9 H 3.380263 2.139414 1.090951 2.136264 3.308949 10 H 3.912432 3.530112 2.192349 1.090684 2.108244 11 H 3.352948 3.991389 3.489839 2.167780 1.098617 12 H 2.167745 3.489790 3.991462 3.352919 2.219570 13 H 3.195772 2.188526 1.073945 2.078060 3.034833 14 H 2.136212 1.090925 2.139294 3.380122 3.746000 6 7 8 9 10 6 C 0.000000 7 H 2.108139 0.000000 8 H 3.034936 2.394949 0.000000 9 H 3.746177 4.222257 2.309751 0.000000 10 H 3.437073 4.991263 4.135661 2.540040 0.000000 11 H 2.219531 4.271068 4.690571 4.276291 2.499427 12 H 1.098585 2.499209 3.842044 4.735047 4.271174 13 H 3.597401 4.135743 2.997463 1.741435 2.394970 14 H 3.308872 2.540184 1.741378 2.718575 4.222162 11 12 13 14 11 H 0.000000 12 H 2.568644 0.000000 13 H 3.841935 4.690534 0.000000 14 H 4.734857 4.276181 2.309670 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.137949 -1.413033 0.151099 2 6 0 -1.225849 -0.767840 -0.030862 3 6 0 -1.226798 0.766430 0.030895 4 6 0 0.136317 1.413142 -0.151182 5 6 0 1.281520 0.739598 0.088958 6 6 0 1.282417 -0.738100 -0.088917 7 1 0 0.122954 -2.495461 0.018682 8 1 0 -1.594204 -1.147038 -0.965646 9 1 0 -1.895157 1.132812 -0.749639 10 1 0 0.119929 2.495659 -0.018969 11 1 0 2.210441 1.206340 0.444227 12 1 0 2.211853 -1.203805 -0.444103 13 1 0 -1.595439 1.145217 0.965765 14 1 0 -1.893719 -1.134901 0.749738 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0517474 4.9394673 2.6042591 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.4261483183 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 2.06D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\reactant\cyclohexdiene_631G_xs3015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.009945 -0.000046 -0.005240 Ang= 1.29 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=37452126. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.402312708 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0100 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 0.008746942 -0.010680231 -0.032629100 2 6 0.011764204 0.007774582 0.038112340 3 6 0.011749061 -0.007844610 -0.038113528 4 6 0.008741836 0.010714375 0.032614013 5 6 -0.004684234 -0.009760279 -0.015186322 6 6 -0.004693044 0.009769333 0.015207283 7 1 0.001900975 -0.000531464 0.002213532 8 1 -0.006269606 -0.004755079 -0.013153139 9 1 -0.006926929 0.003990849 -0.000072854 10 1 0.001921167 0.000465908 -0.002205184 11 1 -0.004536166 0.000255790 -0.014806396 12 1 -0.004520420 -0.000224747 0.014795048 13 1 -0.006229763 0.004785039 0.013137294 14 1 -0.006964023 -0.003959468 0.000087013 ------------------------------------------------------------------- Cartesian Forces: Max 0.038113528 RMS 0.013455769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015080184 RMS 0.005406143 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00283 0.00944 0.01434 0.01746 0.02028 Eigenvalues --- 0.02365 0.02382 0.03548 0.03703 0.05179 Eigenvalues --- 0.05534 0.09319 0.09672 0.09893 0.12070 Eigenvalues --- 0.14306 0.14468 0.15929 0.15992 0.16925 Eigenvalues --- 0.18096 0.19157 0.20274 0.22094 0.27920 Eigenvalues --- 0.32465 0.32492 0.32493 0.32983 0.34945 Eigenvalues --- 0.34957 0.35077 0.35217 0.35664 0.54142 Eigenvalues --- 0.55831 RFO step: Lambda=-2.06724651D-02 EMin= 2.83356608D-03 Quartic linear search produced a step of 0.21362. Iteration 1 RMS(Cart)= 0.06406950 RMS(Int)= 0.00848195 Iteration 2 RMS(Cart)= 0.00822615 RMS(Int)= 0.00330102 Iteration 3 RMS(Cart)= 0.00009168 RMS(Int)= 0.00330034 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00330034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87172 0.00189 -0.05048 0.04946 -0.00025 2.87147 R2 2.55144 -0.01030 0.00252 -0.01947 -0.01787 2.53357 R3 2.06094 0.00054 0.00047 0.00133 0.00180 2.06274 R4 2.90170 0.00907 -0.00215 0.03073 0.03092 2.93262 R5 2.02941 0.01508 -0.00999 0.05472 0.04473 2.07414 R6 2.06155 0.00524 -0.00541 0.02024 0.01482 2.07637 R7 2.87181 0.00188 -0.05051 0.04942 -0.00032 2.87149 R8 2.06160 0.00522 -0.00540 0.02016 0.01476 2.07636 R9 2.02946 0.01506 -0.00997 0.05464 0.04467 2.07413 R10 2.55135 -0.01026 0.00249 -0.01937 -0.01781 2.53354 R11 2.06109 0.00049 0.00052 0.00114 0.00166 2.06276 R12 2.81260 -0.00493 0.00697 -0.01578 -0.01115 2.80146 R13 2.07608 -0.00758 0.00294 -0.02419 -0.02125 2.05483 R14 2.07603 -0.00756 0.00291 -0.02412 -0.02121 2.05482 A1 2.12609 -0.00184 0.02927 -0.00307 0.01594 2.14204 A2 1.97633 0.00541 0.00320 0.04109 0.04144 2.01777 A3 2.07855 -0.00094 -0.00805 0.01486 0.00169 2.08024 A4 2.00420 -0.00082 0.00456 0.00466 0.00491 2.00911 A5 1.83603 0.00160 -0.04739 0.03619 -0.00985 1.82618 A6 1.89746 0.00155 0.03702 0.00142 0.03799 1.93545 A7 1.96883 -0.00393 0.00853 -0.05106 -0.04349 1.92535 A8 1.88288 0.00321 -0.00369 0.03408 0.02824 1.91112 A9 1.86925 -0.00163 0.00469 -0.02751 -0.02073 1.84852 A10 2.00406 -0.00080 0.00450 0.00485 0.00504 2.00910 A11 1.88301 0.00320 -0.00368 0.03397 0.02814 1.91116 A12 1.96887 -0.00394 0.00853 -0.05111 -0.04354 1.92533 A13 1.89745 0.00155 0.03706 0.00139 0.03800 1.93546 A14 1.83599 0.00159 -0.04736 0.03616 -0.00985 1.82614 A15 1.86927 -0.00162 0.00467 -0.02749 -0.02073 1.84854 A16 2.12612 -0.00185 0.02930 -0.00312 0.01592 2.14204 A17 1.97617 0.00544 0.00316 0.04124 0.04156 2.01773 A18 2.07868 -0.00095 -0.00804 0.01476 0.00160 2.08028 A19 2.06526 0.00599 -0.00750 0.05291 0.03644 2.10170 A20 2.16854 -0.00755 0.00575 -0.05566 -0.04539 2.12315 A21 2.04872 0.00150 0.00162 0.00188 0.00751 2.05623 A22 2.06525 0.00600 -0.00756 0.05299 0.03646 2.10171 A23 2.16845 -0.00754 0.00573 -0.05560 -0.04535 2.12310 A24 2.04882 0.00149 0.00170 0.00174 0.00745 2.05627 D1 -0.39019 0.00642 0.05009 0.07989 0.13164 -0.25855 D2 1.78501 0.00206 0.02398 0.04474 0.07250 1.85751 D3 -2.50082 0.00168 0.02848 0.03172 0.06068 -2.44013 D4 -3.05627 0.00081 0.01312 -0.03980 -0.02940 -3.08567 D5 -0.88107 -0.00355 -0.01298 -0.07495 -0.08855 -0.96962 D6 1.11629 -0.00393 -0.00849 -0.08797 -0.10036 1.01593 D7 0.49571 -0.00989 -0.04614 -0.16992 -0.21811 0.27760 D8 -2.60543 -0.00824 -0.04061 -0.14381 -0.18721 -2.79263 D9 3.13506 -0.00234 -0.00134 -0.03712 -0.04106 3.09399 D10 0.03392 -0.00069 0.00419 -0.01100 -0.01016 0.02376 D11 0.30256 -0.00328 -0.05517 -0.02109 -0.07530 0.22726 D12 2.42116 0.00055 -0.00896 0.00899 0.00032 2.42149 D13 -1.80086 -0.00171 -0.00062 -0.03309 -0.03304 -1.83390 D14 -1.80100 -0.00171 -0.00063 -0.03301 -0.03297 -1.83397 D15 0.31761 0.00212 0.04558 -0.00293 0.04265 0.36025 D16 2.37877 -0.00014 0.05392 -0.04501 0.00929 2.38806 D17 2.42116 0.00054 -0.00899 0.00899 0.00030 2.42146 D18 -1.74342 0.00437 0.03722 0.03907 0.07592 -1.66750 D19 0.31774 0.00211 0.04556 -0.00301 0.04256 0.36030 D20 -0.39038 0.00642 0.05010 0.07997 0.13172 -0.25866 D21 -3.05650 0.00082 0.01314 -0.03972 -0.02931 -3.08581 D22 -2.50109 0.00169 0.02848 0.03183 0.06080 -2.44029 D23 1.11598 -0.00392 -0.00848 -0.08785 -0.10024 1.01575 D24 1.78474 0.00206 0.02396 0.04485 0.07260 1.85734 D25 -0.88137 -0.00355 -0.01299 -0.07483 -0.08844 -0.96981 D26 0.49594 -0.00990 -0.04611 -0.17007 -0.21823 0.27771 D27 -2.60524 -0.00825 -0.04057 -0.14399 -0.18735 -2.79258 D28 3.13525 -0.00234 -0.00132 -0.03718 -0.04113 3.09412 D29 0.03407 -0.00069 0.00421 -0.01110 -0.01024 0.02383 D30 -0.54339 0.00969 0.05987 0.20365 0.26042 -0.28298 D31 2.56054 0.00793 0.05476 0.17788 0.22940 2.78993 D32 2.56058 0.00793 0.05476 0.17791 0.22942 2.79000 D33 -0.61868 0.00618 0.04965 0.15214 0.19840 -0.42027 Item Value Threshold Converged? Maximum Force 0.015080 0.000450 NO RMS Force 0.005406 0.000300 NO Maximum Displacement 0.354731 0.001800 NO RMS Displacement 0.070719 0.001200 NO Predicted change in Energy=-1.733725D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.151026 -1.398771 0.296599 2 6 0 -1.213891 -0.768052 0.077207 3 6 0 -1.208759 0.776106 -0.077275 4 6 0 0.160326 1.397716 -0.296738 5 6 0 1.302717 0.733588 -0.070176 6 6 0 1.297817 -0.742219 0.070094 7 1 0 0.163674 -2.488852 0.351868 8 1 0 -1.594231 -1.241222 -0.837208 9 1 0 -1.903946 1.067051 -0.876866 10 1 0 0.180177 2.487693 -0.352138 11 1 0 2.245046 1.254528 0.081527 12 1 0 2.236637 -1.269436 -0.081614 13 1 0 -1.585825 1.251779 0.837187 14 1 0 -1.910949 -1.054327 0.876863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519518 0.000000 3 C 2.592082 1.551875 0.000000 4 C 2.858755 2.592076 1.519525 0.000000 5 C 2.451096 2.934273 2.511846 1.340691 0.000000 6 C 1.340708 2.511851 2.934272 2.451076 1.482466 7 H 1.091555 2.221323 3.567589 3.940319 3.443786 8 H 2.087166 1.097590 2.189909 3.214743 3.588944 9 H 3.417632 2.180375 1.098763 2.169587 3.323347 10 H 3.940344 3.567581 2.221311 1.091564 2.101543 11 H 3.386913 4.006881 3.490398 2.123593 1.087372 12 H 2.123570 3.490380 4.006872 3.386894 2.210078 13 H 3.214701 2.189891 1.097581 2.087133 3.071726 14 H 2.169582 1.098769 2.180352 3.417606 3.797521 6 7 8 9 10 6 C 0.000000 7 H 2.101525 0.000000 8 H 3.071831 2.461852 0.000000 9 H 3.797563 4.292935 2.329296 0.000000 10 H 3.443796 5.026122 4.157959 2.576263 0.000000 11 H 2.210062 4.291631 4.670428 4.262371 2.443859 12 H 1.087362 2.443780 3.904776 4.820377 4.291647 13 H 3.588852 4.157957 3.003119 1.753084 2.461857 14 H 3.323322 2.576343 1.753077 2.752428 4.292919 11 12 13 14 11 H 0.000000 12 H 2.529246 0.000000 13 H 3.904690 4.670326 0.000000 14 H 4.820339 4.262326 2.329250 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.138211 -1.425834 0.100730 2 6 0 -1.228769 -0.775307 -0.030103 3 6 0 -1.228712 0.775399 0.030119 4 6 0 0.138324 1.425810 -0.100773 5 6 0 1.282890 0.740481 0.032444 6 6 0 1.282840 -0.740566 -0.032416 7 1 0 0.154441 -2.513057 0.004954 8 1 0 -1.607543 -1.118914 -1.001271 9 1 0 -1.924844 1.171703 -0.721961 10 1 0 0.154593 2.513054 -0.005127 11 1 0 2.223500 1.238547 0.255063 12 1 0 2.223390 -1.238727 -0.255034 13 1 0 -1.607349 1.119014 1.001327 14 1 0 -1.924891 -1.171525 0.722041 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0044176 4.9403997 2.5742236 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 216.9225089482 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.42D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\reactant\cyclohexdiene_631G_xs3015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001626 0.000000 0.000311 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=37452126. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.419754077 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000465681 -0.005985436 -0.015513057 2 6 0.004872637 0.000476409 0.008740497 3 6 0.004883500 -0.000514148 -0.008740850 4 6 -0.000444684 0.006007612 0.015506551 5 6 -0.002505792 -0.011041930 -0.003697532 6 6 -0.002457481 0.011048155 0.003701843 7 1 -0.000457759 0.001553199 0.002103333 8 1 -0.002173322 0.000515701 -0.000523719 9 1 0.000097057 0.000880320 0.001704170 10 1 -0.000464136 -0.001556003 -0.002099387 11 1 0.000600793 0.000801690 -0.008713951 12 1 0.000602954 -0.000804794 0.008711383 13 1 -0.002181460 -0.000498762 0.000526932 14 1 0.000093374 -0.000882012 -0.001706213 ------------------------------------------------------------------- Cartesian Forces: Max 0.015513057 RMS 0.005398107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006360472 RMS 0.002154960 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.74D-02 DEPred=-1.73D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.18D-01 DXNew= 8.4853D-01 2.1551D+00 Trust test= 1.01D+00 RLast= 7.18D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. DSYEVD-2 returned Info= 73 IAlg= 4 N= 36 NDim= 36 NE2= 22326271 trying DSYEV. Eigenvalues --- 0.00270 0.00917 0.01196 0.01489 0.01821 Eigenvalues --- 0.02281 0.02362 0.03425 0.04015 0.05245 Eigenvalues --- 0.05606 0.09519 0.09704 0.09833 0.12345 Eigenvalues --- 0.15007 0.15289 0.15678 0.15975 0.17459 Eigenvalues --- 0.18090 0.20001 0.21264 0.22029 0.27785 Eigenvalues --- 0.32429 0.32492 0.32493 0.32982 0.34881 Eigenvalues --- 0.34952 0.35077 0.35097 0.36367 0.54152 Eigenvalues --- 0.55759 RFO step: Lambda=-6.50734250D-03 EMin= 2.70008103D-03 Quartic linear search produced a step of 0.84228. Iteration 1 RMS(Cart)= 0.07241113 RMS(Int)= 0.03201218 Iteration 2 RMS(Cart)= 0.03006324 RMS(Int)= 0.00458111 Iteration 3 RMS(Cart)= 0.00087543 RMS(Int)= 0.00450374 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00450374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87147 -0.00286 -0.00021 -0.03651 -0.03502 2.83645 R2 2.53357 -0.00130 -0.01506 0.00895 -0.00822 2.52535 R3 2.06274 -0.00145 0.00152 -0.00811 -0.00659 2.05615 R4 2.93262 0.00099 0.02604 -0.01759 0.01263 2.94525 R5 2.07414 0.00097 0.03768 -0.02671 0.01097 2.08512 R6 2.07637 -0.00107 0.01249 -0.01703 -0.00454 2.07183 R7 2.87149 -0.00286 -0.00027 -0.03647 -0.03505 2.83644 R8 2.07636 -0.00107 0.01243 -0.01697 -0.00454 2.07183 R9 2.07413 0.00097 0.03762 -0.02663 0.01099 2.08512 R10 2.53354 -0.00129 -0.01500 0.00894 -0.00818 2.52536 R11 2.06276 -0.00146 0.00140 -0.00803 -0.00663 2.05613 R12 2.80146 -0.00636 -0.00939 -0.01854 -0.03198 2.76948 R13 2.05483 -0.00031 -0.01790 0.01326 -0.00464 2.05019 R14 2.05482 -0.00030 -0.01786 0.01325 -0.00461 2.05020 A1 2.14204 -0.00123 0.01343 0.00448 -0.00003 2.14200 A2 2.01777 0.00118 0.03490 -0.00405 0.02323 2.04100 A3 2.08024 0.00090 0.00142 0.02298 0.01642 2.09666 A4 2.00911 0.00007 0.00414 -0.00259 0.00113 2.01024 A5 1.82618 0.00119 -0.00830 0.03751 0.02843 1.85461 A6 1.93545 -0.00023 0.03200 -0.03227 -0.00068 1.93477 A7 1.92535 -0.00110 -0.03663 0.02497 -0.01157 1.91377 A8 1.91112 0.00071 0.02379 -0.02119 0.00136 1.91247 A9 1.84852 -0.00075 -0.01746 -0.00310 -0.02021 1.82830 A10 2.00910 0.00008 0.00424 -0.00265 0.00116 2.01026 A11 1.91116 0.00071 0.02370 -0.02116 0.00130 1.91246 A12 1.92533 -0.00110 -0.03667 0.02500 -0.01158 1.91375 A13 1.93546 -0.00024 0.03201 -0.03228 -0.00068 1.93478 A14 1.82614 0.00119 -0.00830 0.03756 0.02848 1.85461 A15 1.84854 -0.00075 -0.01746 -0.00313 -0.02024 1.82831 A16 2.14204 -0.00123 0.01341 0.00449 -0.00005 2.14199 A17 2.01773 0.00119 0.03500 -0.00409 0.02330 2.04103 A18 2.08028 0.00090 0.00135 0.02299 0.01637 2.09664 A19 2.10170 0.00184 0.03069 -0.00184 0.01603 2.11772 A20 2.12315 -0.00277 -0.03823 0.00223 -0.02999 2.09316 A21 2.05623 0.00093 0.00633 0.00321 0.01551 2.07174 A22 2.10171 0.00184 0.03071 -0.00187 0.01602 2.11772 A23 2.12310 -0.00276 -0.03820 0.00225 -0.02994 2.09316 A24 2.05627 0.00092 0.00628 0.00323 0.01546 2.07173 D1 -0.25855 0.00176 0.11088 -0.04657 0.06490 -0.19365 D2 1.85751 0.00127 0.06106 0.00967 0.07142 1.92893 D3 -2.44013 0.00093 0.05111 0.01140 0.06274 -2.37740 D4 -3.08567 -0.00145 -0.02477 -0.13344 -0.15942 3.03809 D5 -0.96962 -0.00193 -0.07458 -0.07720 -0.15290 -1.12252 D6 1.01593 -0.00227 -0.08453 -0.07547 -0.16159 0.85434 D7 0.27760 -0.00422 -0.18371 -0.03770 -0.22121 0.05639 D8 -2.79263 -0.00426 -0.15768 -0.09865 -0.25592 -3.04855 D9 3.09399 -0.00088 -0.03459 0.04737 0.01107 3.10506 D10 0.02376 -0.00092 -0.00856 -0.01359 -0.02364 0.00011 D11 0.22726 0.00013 -0.06342 0.08553 0.02121 0.24847 D12 2.42149 0.00046 0.00027 0.02236 0.02228 2.44377 D13 -1.83390 -0.00066 -0.02783 0.02057 -0.00790 -1.84180 D14 -1.83397 -0.00066 -0.02777 0.02060 -0.00782 -1.84179 D15 0.36025 -0.00032 0.03592 -0.04257 -0.00675 0.35351 D16 2.38806 -0.00144 0.00782 -0.04436 -0.03693 2.35113 D17 2.42146 0.00046 0.00025 0.02239 0.02229 2.44375 D18 -1.66750 0.00080 0.06394 -0.04078 0.02336 -1.64414 D19 0.36030 -0.00033 0.03585 -0.04256 -0.00682 0.35349 D20 -0.25866 0.00176 0.11095 -0.04657 0.06498 -0.19368 D21 -3.08581 -0.00145 -0.02469 -0.13341 -0.15933 3.03805 D22 -2.44029 0.00093 0.05121 0.01142 0.06285 -2.37744 D23 1.01575 -0.00227 -0.08443 -0.07543 -0.16145 0.85429 D24 1.85734 0.00127 0.06115 0.00970 0.07154 1.92888 D25 -0.96981 -0.00193 -0.07449 -0.07715 -0.15277 -1.12258 D26 0.27771 -0.00423 -0.18381 -0.03769 -0.22129 0.05643 D27 -2.79258 -0.00427 -0.15780 -0.09862 -0.25599 -3.04857 D28 3.09412 -0.00088 -0.03464 0.04735 0.01098 3.10511 D29 0.02383 -0.00092 -0.00863 -0.01358 -0.02372 0.00011 D30 -0.28298 0.00532 0.21935 0.08631 0.30507 0.02210 D31 2.78993 0.00521 0.19322 0.14495 0.33754 3.12748 D32 2.79000 0.00521 0.19324 0.14492 0.33753 3.12753 D33 -0.42027 0.00510 0.16711 0.20356 0.37000 -0.05027 Item Value Threshold Converged? Maximum Force 0.006360 0.000450 NO RMS Force 0.002155 0.000300 NO Maximum Displacement 0.500949 0.001800 NO RMS Displacement 0.100436 0.001200 NO Predicted change in Energy=-8.114170D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.145292 -1.410731 0.223309 2 6 0 -1.200504 -0.774698 0.030290 3 6 0 -1.195316 0.782671 -0.030353 4 6 0 0.154664 1.409741 -0.223418 5 6 0 1.293725 0.718415 -0.121075 6 6 0 1.288919 -0.726998 0.120965 7 1 0 0.164679 -2.488795 0.369225 8 1 0 -1.601967 -1.181459 -0.913563 9 1 0 -1.897371 1.122632 -0.800779 10 1 0 0.181236 2.487636 -0.369377 11 1 0 2.246754 1.233071 -0.183564 12 1 0 2.238511 -1.247989 0.183401 13 1 0 -1.594033 1.192074 0.913522 14 1 0 -1.904769 -1.109988 0.800748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500987 0.000000 3 C 2.583135 1.558558 0.000000 4 C 2.855646 2.583143 1.500979 0.000000 5 C 2.443513 2.910924 2.491522 1.336363 0.000000 6 C 1.336356 2.491531 2.910914 2.443519 1.465545 7 H 1.088068 2.217371 3.565353 3.943338 3.435307 8 H 2.097130 1.103396 2.191627 3.205678 3.552828 9 H 3.411620 2.185442 1.096363 2.150960 3.287626 10 H 3.943328 3.565357 2.217372 1.088057 2.104622 11 H 3.401673 3.995055 3.474792 2.099914 1.084915 12 H 2.099915 3.474806 3.995051 3.401683 2.202741 13 H 3.205657 2.191610 1.103397 2.097130 3.103850 14 H 2.150961 1.096365 2.185455 3.411630 3.797787 6 7 8 9 10 6 C 0.000000 7 H 2.104633 0.000000 8 H 3.103869 2.544742 0.000000 9 H 3.797787 4.320112 2.325686 0.000000 10 H 3.435298 5.030972 4.115606 2.523877 0.000000 11 H 2.202739 4.300338 4.601685 4.191292 2.423804 12 H 1.084922 2.423821 3.994625 4.867646 4.300330 13 H 3.552800 4.115595 2.995322 1.742315 2.544777 14 H 3.287618 2.523874 1.742314 2.747642 4.320129 11 12 13 14 11 H 0.000000 12 H 2.508065 0.000000 13 H 3.994612 4.601671 0.000000 14 H 4.867643 4.191293 2.325675 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.132653 -1.427195 0.042872 2 6 0 -1.215159 -0.776087 -0.068586 3 6 0 -1.214935 0.776423 0.068589 4 6 0 0.133044 1.427163 -0.042882 5 6 0 1.274301 0.732044 -0.028466 6 6 0 1.274097 -0.732395 0.028480 7 1 0 0.155474 -2.514992 0.051024 8 1 0 -1.615295 -1.061244 -1.056543 9 1 0 -1.918049 1.209041 -0.652856 10 1 0 0.156183 2.514944 -0.051079 11 1 0 2.225686 1.253479 -0.024829 12 1 0 2.225344 -1.254095 0.024811 13 1 0 -1.614983 1.061669 1.056558 14 1 0 -1.918374 -1.208520 0.652875 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0216812 5.0159459 2.5941880 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.8543700821 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.01D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\reactant\cyclohexdiene_631G_xs3015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002683 0.000002 0.000050 Ang= -0.31 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=37452126. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.428048303 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0099 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 0.000175683 -0.003956881 0.001353459 2 6 -0.004163461 0.002302503 -0.005997206 3 6 -0.004187605 -0.002277080 0.005999352 4 6 0.000213737 0.003944191 -0.001352375 5 6 0.002847978 -0.001150815 0.000881327 6 6 0.002865364 0.001133388 -0.000883747 7 1 -0.000215161 0.000049032 0.000718747 8 1 -0.000786787 0.001223333 0.001180237 9 1 0.000540918 0.000843774 -0.000463469 10 1 -0.000217452 -0.000040911 -0.000718865 11 1 0.001593870 -0.000288132 -0.001693242 12 1 0.001591845 0.000279485 0.001694124 13 1 -0.000794615 -0.001216555 -0.001181203 14 1 0.000535684 -0.000845332 0.000462861 ------------------------------------------------------------------- Cartesian Forces: Max 0.005999352 RMS 0.002150906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005050586 RMS 0.001365816 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.29D-03 DEPred=-8.11D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 9.38D-01 DXNew= 1.4270D+00 2.8130D+00 Trust test= 1.02D+00 RLast= 9.38D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00270 0.00899 0.01125 0.01338 0.01671 Eigenvalues --- 0.02134 0.02340 0.03383 0.04171 0.05250 Eigenvalues --- 0.05589 0.09552 0.09725 0.09847 0.12454 Eigenvalues --- 0.15558 0.15909 0.15936 0.15994 0.18048 Eigenvalues --- 0.18067 0.20773 0.21710 0.22003 0.27759 Eigenvalues --- 0.32480 0.32493 0.32493 0.33046 0.34949 Eigenvalues --- 0.34959 0.35077 0.35161 0.36359 0.54095 Eigenvalues --- 0.56246 RFO step: Lambda=-1.57741209D-03 EMin= 2.69616526D-03 Quartic linear search produced a step of 0.14847. Iteration 1 RMS(Cart)= 0.05726949 RMS(Int)= 0.00169057 Iteration 2 RMS(Cart)= 0.00205707 RMS(Int)= 0.00071922 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00071922 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83645 0.00505 -0.00520 0.03575 0.03063 2.86709 R2 2.52535 0.00482 -0.00122 0.01010 0.00877 2.53411 R3 2.05615 0.00004 -0.00098 0.00043 -0.00055 2.05560 R4 2.94525 -0.00081 0.00188 -0.00636 -0.00425 2.94100 R5 2.08512 -0.00117 0.00163 -0.00405 -0.00242 2.08270 R6 2.07183 0.00024 -0.00067 0.00172 0.00105 2.07287 R7 2.83644 0.00505 -0.00520 0.03579 0.03067 2.86710 R8 2.07183 0.00024 -0.00067 0.00172 0.00105 2.07287 R9 2.08512 -0.00117 0.00163 -0.00405 -0.00242 2.08270 R10 2.52536 0.00481 -0.00121 0.01010 0.00877 2.53412 R11 2.05613 0.00005 -0.00098 0.00045 -0.00054 2.05559 R12 2.76948 0.00067 -0.00475 0.00470 -0.00025 2.76923 R13 2.05019 0.00136 -0.00069 0.00445 0.00376 2.05396 R14 2.05020 0.00136 -0.00068 0.00444 0.00376 2.05396 A1 2.14200 0.00023 -0.00001 -0.00260 -0.00568 2.13633 A2 2.04100 -0.00024 0.00345 -0.00129 0.00157 2.04257 A3 2.09666 0.00001 0.00244 0.00500 0.00684 2.10350 A4 2.01024 0.00000 0.00017 -0.00847 -0.00967 2.00057 A5 1.85461 0.00117 0.00422 0.02548 0.02997 1.88458 A6 1.93477 -0.00097 -0.00010 -0.02053 -0.02020 1.91457 A7 1.91377 -0.00025 -0.00172 0.00575 0.00431 1.91808 A8 1.91247 0.00020 0.00020 -0.00160 -0.00138 1.91109 A9 1.82830 -0.00014 -0.00300 0.00149 -0.00151 1.82679 A10 2.01026 -0.00001 0.00017 -0.00849 -0.00968 2.00058 A11 1.91246 0.00021 0.00019 -0.00158 -0.00137 1.91109 A12 1.91375 -0.00024 -0.00172 0.00576 0.00433 1.91808 A13 1.93478 -0.00097 -0.00010 -0.02054 -0.02021 1.91457 A14 1.85461 0.00117 0.00423 0.02547 0.02996 1.88458 A15 1.82831 -0.00014 -0.00301 0.00149 -0.00152 1.82679 A16 2.14199 0.00023 -0.00001 -0.00259 -0.00567 2.13632 A17 2.04103 -0.00024 0.00346 -0.00131 0.00156 2.04259 A18 2.09664 0.00001 0.00243 0.00501 0.00685 2.10349 A19 2.11772 -0.00039 0.00238 -0.00035 0.00005 2.11777 A20 2.09316 0.00097 -0.00445 0.00730 0.00377 2.09693 A21 2.07174 -0.00059 0.00230 -0.00674 -0.00351 2.06822 A22 2.11772 -0.00039 0.00238 -0.00034 0.00006 2.11778 A23 2.09316 0.00097 -0.00444 0.00730 0.00378 2.09694 A24 2.07173 -0.00059 0.00230 -0.00675 -0.00352 2.06821 D1 -0.19365 -0.00102 0.00964 -0.07464 -0.06500 -0.25865 D2 1.92893 -0.00048 0.01060 -0.05404 -0.04355 1.88538 D3 -2.37740 -0.00048 0.00931 -0.04841 -0.03928 -2.41668 D4 3.03809 -0.00108 -0.02367 -0.08912 -0.11271 2.92538 D5 -1.12252 -0.00054 -0.02270 -0.06852 -0.09126 -1.21377 D6 0.85434 -0.00054 -0.02399 -0.06289 -0.08699 0.76736 D7 0.05639 -0.00045 -0.03284 -0.00802 -0.04088 0.01552 D8 -3.04855 -0.00044 -0.03800 -0.01481 -0.05275 -3.10131 D9 3.10506 -0.00040 0.00164 0.00658 0.00816 3.11322 D10 0.00011 -0.00039 -0.00351 -0.00021 -0.00371 -0.00360 D11 0.24847 0.00152 0.00315 0.10933 0.11208 0.36055 D12 2.44377 0.00037 0.00331 0.07367 0.07667 2.52044 D13 -1.84180 0.00019 -0.00117 0.07776 0.07649 -1.76531 D14 -1.84179 0.00019 -0.00116 0.07774 0.07649 -1.76531 D15 0.35351 -0.00096 -0.00100 0.04208 0.04108 0.39459 D16 2.35113 -0.00115 -0.00548 0.04617 0.04090 2.39202 D17 2.44375 0.00037 0.00331 0.07367 0.07668 2.52043 D18 -1.64414 -0.00078 0.00347 0.03800 0.04127 -1.60286 D19 0.35349 -0.00096 -0.00101 0.04210 0.04109 0.39457 D20 -0.19368 -0.00102 0.00965 -0.07463 -0.06498 -0.25866 D21 3.03805 -0.00108 -0.02366 -0.08909 -0.11267 2.92538 D22 -2.37744 -0.00048 0.00933 -0.04841 -0.03926 -2.41669 D23 0.85429 -0.00054 -0.02397 -0.06287 -0.08695 0.76734 D24 1.92888 -0.00048 0.01062 -0.05402 -0.04352 1.88536 D25 -1.12258 -0.00054 -0.02268 -0.06849 -0.09121 -1.21379 D26 0.05643 -0.00045 -0.03286 -0.00803 -0.04090 0.01553 D27 -3.04857 -0.00044 -0.03801 -0.01477 -0.05273 -3.10130 D28 3.10511 -0.00040 0.00163 0.00655 0.00812 3.11323 D29 0.00011 -0.00039 -0.00352 -0.00019 -0.00370 -0.00360 D30 0.02210 0.00111 0.04530 0.05356 0.09885 0.12095 D31 3.12748 0.00113 0.05012 0.06056 0.11069 -3.04502 D32 3.12753 0.00113 0.05011 0.06051 0.11063 -3.04502 D33 -0.05027 0.00115 0.05494 0.06750 0.12247 0.07220 Item Value Threshold Converged? Maximum Force 0.005051 0.000450 NO RMS Force 0.001366 0.000300 NO Maximum Displacement 0.198518 0.001800 NO RMS Displacement 0.057380 0.001200 NO Predicted change in Energy=-1.048430D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148331 -1.414806 0.223368 2 6 0 -1.206420 -0.774038 -0.013184 3 6 0 -1.201242 0.782042 0.013120 4 6 0 0.157738 1.413794 -0.223478 5 6 0 1.298669 0.713043 -0.149252 6 6 0 1.293893 -0.721664 0.149116 7 1 0 0.161685 -2.484637 0.419689 8 1 0 -1.586996 -1.131526 -0.983765 9 1 0 -1.919337 1.163049 -0.723359 10 1 0 0.178211 2.483508 -0.419805 11 1 0 2.254896 1.210613 -0.288615 12 1 0 2.246797 -1.225582 0.288452 13 1 0 -1.579400 1.142045 0.983717 14 1 0 -1.927003 -1.150258 0.723326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517198 0.000000 3 C 2.586830 1.556311 0.000000 4 C 2.863692 2.586843 1.517206 0.000000 5 C 2.447420 2.916401 2.506128 1.341001 0.000000 6 C 1.340996 2.506122 2.916389 2.447418 1.465412 7 H 1.087777 2.232764 3.562872 3.951132 3.441160 8 H 2.132786 1.102118 2.191878 3.178173 3.525040 9 H 3.437568 2.182866 1.096918 2.151045 3.299646 10 H 3.951128 3.562885 2.232778 1.087774 2.112621 11 H 3.404785 3.999426 3.495655 2.107984 1.086907 12 H 2.107985 3.495652 3.999416 3.404782 2.201999 13 H 3.178155 2.191871 1.102118 2.132795 3.122650 14 H 2.151036 1.096918 2.182867 3.437578 3.825996 6 7 8 9 10 6 C 0.000000 7 H 2.112623 0.000000 8 H 3.122647 2.618870 0.000000 9 H 3.825990 4.352335 2.333095 0.000000 10 H 3.441154 5.038599 4.062324 2.497092 0.000000 11 H 2.202006 4.305589 4.552909 4.197081 2.439281 12 H 1.086910 2.439290 4.040464 4.907748 4.305580 13 H 3.525022 4.062305 3.006687 1.740720 2.618891 14 H 3.299633 2.497074 1.740723 2.728432 4.352347 11 12 13 14 11 H 0.000000 12 H 2.503621 0.000000 13 H 4.040465 4.552892 0.000000 14 H 4.907751 4.197070 2.333085 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.135214 -1.431382 0.037117 2 6 0 -1.221559 -0.769509 -0.114481 3 6 0 -1.221328 0.769868 0.114481 4 6 0 0.135645 1.431348 -0.037121 5 6 0 1.278795 0.730495 -0.054381 6 6 0 1.278569 -0.730875 0.054383 7 1 0 0.151961 -2.517630 0.092285 8 1 0 -1.600964 -0.998597 -1.123557 9 1 0 -1.940606 1.241382 -0.566358 10 1 0 0.152724 2.517587 -0.092294 11 1 0 2.233440 1.244994 -0.127252 12 1 0 2.233065 -1.245656 0.127257 13 1 0 -1.600662 0.999060 1.123561 14 1 0 -1.940968 -1.240810 0.566368 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0097035 4.9577114 2.5850706 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.1846676527 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.07D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\reactant\cyclohexdiene_631G_xs3015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002947 0.000001 0.000006 Ang= -0.34 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=37452126. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.429136747 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003331163 0.001964015 0.001050370 2 6 0.002325658 -0.000027428 -0.002026276 3 6 0.002326226 0.000014716 0.002025899 4 6 -0.003341627 -0.001949721 -0.001048605 5 6 -0.000777699 0.001632496 0.001020808 6 6 -0.000778962 -0.001624814 -0.001021012 7 1 0.000117602 0.000114412 0.000183408 8 1 0.001166488 0.000372342 0.000230373 9 1 0.000379556 0.000155399 0.000042737 10 1 0.000115433 -0.000112922 -0.000183683 11 1 0.000127913 -0.000271167 -0.000275685 12 1 0.000127750 0.000269978 0.000275574 13 1 0.001164776 -0.000379635 -0.000230859 14 1 0.000378049 -0.000157671 -0.000043049 ------------------------------------------------------------------- Cartesian Forces: Max 0.003341627 RMS 0.001231091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003870999 RMS 0.000768166 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -1.09D-03 DEPred=-1.05D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.23D-01 DXNew= 2.4000D+00 1.2684D+00 Trust test= 1.04D+00 RLast= 4.23D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00185 0.00901 0.01261 0.01334 0.01641 Eigenvalues --- 0.02160 0.02344 0.03438 0.03956 0.05247 Eigenvalues --- 0.05618 0.09471 0.09643 0.09874 0.12376 Eigenvalues --- 0.15750 0.15985 0.15997 0.16044 0.18030 Eigenvalues --- 0.19758 0.21558 0.21999 0.25023 0.28049 Eigenvalues --- 0.32428 0.32492 0.32493 0.33052 0.34952 Eigenvalues --- 0.35031 0.35077 0.35150 0.36405 0.54041 Eigenvalues --- 0.58368 RFO step: Lambda=-1.00082772D-03 EMin= 1.85458194D-03 Quartic linear search produced a step of 0.22675. Iteration 1 RMS(Cart)= 0.07191690 RMS(Int)= 0.00240669 Iteration 2 RMS(Cart)= 0.00306963 RMS(Int)= 0.00088325 Iteration 3 RMS(Cart)= 0.00000244 RMS(Int)= 0.00088325 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86709 -0.00387 0.00695 -0.01745 -0.01077 2.85632 R2 2.53411 -0.00096 0.00199 0.00005 0.00239 2.53651 R3 2.05560 -0.00008 -0.00012 -0.00006 -0.00019 2.05541 R4 2.94100 -0.00141 -0.00096 -0.00660 -0.00826 2.93274 R5 2.08270 -0.00073 -0.00055 -0.00158 -0.00213 2.08057 R6 2.07287 -0.00022 0.00024 0.00003 0.00027 2.07314 R7 2.86710 -0.00387 0.00695 -0.01748 -0.01080 2.85631 R8 2.07287 -0.00022 0.00024 0.00003 0.00027 2.07314 R9 2.08270 -0.00073 -0.00055 -0.00159 -0.00213 2.08057 R10 2.53412 -0.00096 0.00199 0.00004 0.00238 2.53650 R11 2.05559 -0.00008 -0.00012 -0.00006 -0.00018 2.05541 R12 2.76923 0.00047 -0.00006 0.00288 0.00347 2.77269 R13 2.05396 0.00002 0.00085 0.00023 0.00108 2.05504 R14 2.05396 0.00002 0.00085 0.00022 0.00108 2.05504 A1 2.13633 -0.00022 -0.00129 -0.00713 -0.01060 2.12573 A2 2.04257 0.00025 0.00036 0.00519 0.00651 2.04909 A3 2.10350 -0.00004 0.00155 0.00177 0.00430 2.10780 A4 2.00057 0.00045 -0.00219 -0.00974 -0.01549 1.98508 A5 1.88458 -0.00012 0.00680 0.00698 0.01500 1.89957 A6 1.91457 -0.00070 -0.00458 -0.00841 -0.01205 1.90252 A7 1.91808 0.00006 0.00098 0.00504 0.00678 1.92487 A8 1.91109 -0.00005 -0.00031 0.00144 0.00206 1.91316 A9 1.82679 0.00034 -0.00034 0.00621 0.00549 1.83228 A10 2.00058 0.00045 -0.00220 -0.00974 -0.01550 1.98508 A11 1.91109 -0.00005 -0.00031 0.00144 0.00207 1.91316 A12 1.91808 0.00006 0.00098 0.00505 0.00680 1.92487 A13 1.91457 -0.00070 -0.00458 -0.00842 -0.01206 1.90251 A14 1.88458 -0.00012 0.00679 0.00698 0.01499 1.89957 A15 1.82679 0.00034 -0.00034 0.00621 0.00549 1.83227 A16 2.13632 -0.00021 -0.00129 -0.00711 -0.01058 2.12573 A17 2.04259 0.00024 0.00035 0.00517 0.00649 2.04908 A18 2.10349 -0.00004 0.00155 0.00177 0.00431 2.10780 A19 2.11777 -0.00035 0.00001 -0.00455 -0.00576 2.11201 A20 2.09693 0.00044 0.00086 0.00431 0.00576 2.10269 A21 2.06822 -0.00008 -0.00080 0.00037 0.00016 2.06839 A22 2.11778 -0.00035 0.00001 -0.00457 -0.00577 2.11201 A23 2.09694 0.00044 0.00086 0.00431 0.00576 2.10269 A24 2.06821 -0.00008 -0.00080 0.00038 0.00017 2.06838 D1 -0.25865 -0.00057 -0.01474 -0.09419 -0.10833 -0.36699 D2 1.88538 -0.00027 -0.00988 -0.08904 -0.09894 1.78643 D3 -2.41668 -0.00028 -0.00891 -0.08230 -0.09077 -2.50744 D4 2.92538 -0.00035 -0.02556 -0.08971 -0.11488 2.81050 D5 -1.21377 -0.00005 -0.02069 -0.08456 -0.10549 -1.31927 D6 0.76736 -0.00007 -0.01972 -0.07782 -0.09731 0.67004 D7 0.01552 0.00023 -0.00927 0.00243 -0.00682 0.00870 D8 -3.10131 0.00007 -0.01196 -0.00365 -0.01579 -3.11710 D9 3.11322 0.00002 0.00185 -0.00214 -0.00002 3.11320 D10 -0.00360 -0.00015 -0.00084 -0.00821 -0.00899 -0.01259 D11 0.36055 0.00096 0.02541 0.13439 0.15963 0.52018 D12 2.52044 0.00033 0.01739 0.11727 0.13434 2.65478 D13 -1.76531 0.00075 0.01734 0.12832 0.14592 -1.61938 D14 -1.76531 0.00075 0.01734 0.12831 0.14592 -1.61939 D15 0.39459 0.00011 0.00932 0.11119 0.12063 0.51521 D16 2.39202 0.00054 0.00927 0.12224 0.13221 2.52423 D17 2.52043 0.00033 0.01739 0.11728 0.13435 2.65478 D18 -1.60286 -0.00031 0.00936 0.10016 0.10906 -1.49380 D19 0.39457 0.00012 0.00932 0.11120 0.12064 0.51522 D20 -0.25866 -0.00057 -0.01473 -0.09418 -0.10831 -0.36697 D21 2.92538 -0.00035 -0.02555 -0.08969 -0.11486 2.81052 D22 -2.41669 -0.00028 -0.00890 -0.08228 -0.09074 -2.50744 D23 0.76734 -0.00007 -0.01972 -0.07780 -0.09729 0.67006 D24 1.88536 -0.00027 -0.00987 -0.08902 -0.09892 1.78645 D25 -1.21379 -0.00005 -0.02068 -0.08453 -0.10546 -1.31924 D26 0.01553 0.00023 -0.00927 0.00241 -0.00684 0.00869 D27 -3.10130 0.00007 -0.01196 -0.00365 -0.01579 -3.11709 D28 3.11323 0.00002 0.00184 -0.00216 -0.00005 3.11318 D29 -0.00360 -0.00015 -0.00084 -0.00822 -0.00899 -0.01259 D30 0.12095 -0.00001 0.02241 0.04929 0.07139 0.19234 D31 -3.04502 0.00016 0.02510 0.05532 0.08027 -2.96475 D32 -3.04502 0.00016 0.02509 0.05531 0.08025 -2.96477 D33 0.07220 0.00033 0.02777 0.06134 0.08913 0.16133 Item Value Threshold Converged? Maximum Force 0.003871 0.000450 NO RMS Force 0.000768 0.000300 NO Maximum Displacement 0.215219 0.001800 NO RMS Displacement 0.072346 0.001200 NO Predicted change in Energy=-6.088729D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137260 -1.408650 0.245291 2 6 0 -1.197722 -0.769566 -0.061337 3 6 0 -1.192573 0.777514 0.061272 4 6 0 0.146618 1.407699 -0.245393 5 6 0 1.289410 0.706555 -0.181472 6 6 0 1.284689 -0.715124 0.181323 7 1 0 0.140643 -2.468673 0.488972 8 1 0 -1.512477 -1.071333 -1.072301 9 1 0 -1.949470 1.202648 -0.609478 10 1 0 0.157045 2.467682 -0.489055 11 1 0 2.243512 1.187293 -0.384437 12 1 0 2.235580 -1.202189 0.384267 13 1 0 -1.505281 1.081373 1.072242 14 1 0 -1.957413 -1.189649 0.609436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511498 0.000000 3 C 2.565469 1.551940 0.000000 4 C 2.858789 2.565464 1.511492 0.000000 5 C 2.446153 2.894683 2.494835 1.342260 0.000000 6 C 1.342261 2.494837 2.894686 2.446154 1.467246 7 H 1.087677 2.231821 3.535269 3.945324 3.442562 8 H 2.138098 1.100991 2.192159 3.095475 3.435845 9 H 3.450210 2.180645 1.097058 2.137332 3.304488 10 H 3.945327 3.535267 2.231815 1.087679 2.116230 11 H 3.401731 3.971874 3.489020 2.113026 1.087481 12 H 2.113028 3.489024 3.971874 3.401727 2.204223 13 H 3.095481 2.192161 1.100989 2.138088 3.085869 14 H 2.137339 1.097058 2.180641 3.450202 3.842263 6 7 8 9 10 6 C 0.000000 7 H 2.116229 0.000000 8 H 3.085870 2.668883 0.000000 9 H 3.842265 4.365062 2.361389 0.000000 10 H 3.442563 5.032336 3.956274 2.460125 0.000000 11 H 2.204227 4.307086 4.436440 4.199045 2.450242 12 H 1.087480 2.450246 4.023262 4.928023 4.307082 13 H 3.435851 3.956273 3.038628 1.743615 2.668863 14 H 3.304494 2.460132 1.743619 2.684940 4.365053 11 12 13 14 11 H 0.000000 12 H 2.510099 0.000000 13 H 4.023256 4.436441 0.000000 14 H 4.928023 4.199053 2.361388 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.127066 -1.428706 0.044179 2 6 0 -1.210069 -0.757224 -0.169847 3 6 0 -1.210159 0.757082 0.169846 4 6 0 0.126894 1.428718 -0.044176 5 6 0 1.272052 0.729402 -0.079277 6 6 0 1.272141 -0.729253 0.079272 7 1 0 0.134035 -2.512491 0.135844 8 1 0 -1.523793 -0.914367 -1.213430 9 1 0 -1.968485 1.270074 -0.434569 10 1 0 0.133735 2.512507 -0.135821 11 1 0 2.224524 1.237164 -0.211911 12 1 0 2.224673 -1.236894 0.211917 13 1 0 -1.523901 0.914193 1.213426 14 1 0 -1.968339 -1.270300 0.434568 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0223662 4.9951372 2.6176274 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.7257764202 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.16D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\reactant\cyclohexdiene_631G_xs3015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003884 0.000000 -0.000104 Ang= -0.45 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=37452126. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.429981068 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0102 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 0.000245362 0.001099769 0.000944002 2 6 -0.000349171 0.000761669 0.001487550 3 6 -0.000354914 -0.000760156 -0.001487755 4 6 0.000239618 -0.001098669 -0.000944673 5 6 -0.000784778 0.000912449 0.000651302 6 6 -0.000792568 -0.000906297 -0.000651045 7 1 0.000550226 0.000095701 0.000030310 8 1 0.001275997 0.000425904 -0.000777429 9 1 -0.000663312 -0.000816571 0.000767464 10 1 0.000549867 -0.000100351 -0.000030550 11 1 -0.000266550 -0.000105956 0.000427816 12 1 -0.000264911 0.000106704 -0.000427845 13 1 0.001272582 -0.000434558 0.000778661 14 1 -0.000657447 0.000820361 -0.000767809 ------------------------------------------------------------------- Cartesian Forces: Max 0.001487755 RMS 0.000744361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002136886 RMS 0.000496801 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -8.44D-04 DEPred=-6.09D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 5.64D-01 DXNew= 2.4000D+00 1.6934D+00 Trust test= 1.39D+00 RLast= 5.64D-01 DXMaxT set to 1.69D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00064 0.00904 0.01337 0.01427 0.01743 Eigenvalues --- 0.02193 0.02348 0.03523 0.04541 0.05257 Eigenvalues --- 0.05678 0.09503 0.09690 0.10073 0.12250 Eigenvalues --- 0.15614 0.15989 0.15999 0.16027 0.17961 Eigenvalues --- 0.19591 0.21221 0.21997 0.27117 0.28383 Eigenvalues --- 0.32492 0.32493 0.32620 0.34061 0.34952 Eigenvalues --- 0.35005 0.35077 0.35494 0.36344 0.53912 Eigenvalues --- 0.57860 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.04623082D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.38627 -1.38627 Iteration 1 RMS(Cart)= 0.13050872 RMS(Int)= 0.13031277 Iteration 2 RMS(Cart)= 0.10653711 RMS(Int)= 0.03534847 Iteration 3 RMS(Cart)= 0.03245214 RMS(Int)= 0.01113711 Iteration 4 RMS(Cart)= 0.00078024 RMS(Int)= 0.01111508 Iteration 5 RMS(Cart)= 0.00000276 RMS(Int)= 0.01111508 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.01111508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85632 -0.00020 -0.01493 0.00808 -0.01095 2.84537 R2 2.53651 -0.00144 0.00331 0.00176 0.01043 2.54693 R3 2.05541 -0.00008 -0.00026 -0.00075 -0.00102 2.05440 R4 2.93274 -0.00214 -0.01145 -0.02857 -0.05039 2.88236 R5 2.08057 0.00023 -0.00295 -0.00045 -0.00340 2.07717 R6 2.07314 -0.00033 0.00037 -0.00174 -0.00137 2.07177 R7 2.85631 -0.00020 -0.01497 0.00812 -0.01093 2.84537 R8 2.07314 -0.00033 0.00037 -0.00173 -0.00136 2.07178 R9 2.08057 0.00023 -0.00296 -0.00044 -0.00340 2.07717 R10 2.53650 -0.00144 0.00330 0.00176 0.01040 2.54691 R11 2.05541 -0.00009 -0.00025 -0.00075 -0.00100 2.05442 R12 2.77269 -0.00039 0.00481 0.00383 0.01791 2.79060 R13 2.05504 -0.00036 0.00150 0.00007 0.00158 2.05662 R14 2.05504 -0.00036 0.00149 0.00007 0.00156 2.05660 A1 2.12573 -0.00007 -0.01469 -0.02367 -0.06260 2.06313 A2 2.04909 0.00060 0.00903 0.01971 0.04061 2.08969 A3 2.10780 -0.00053 0.00597 0.00289 0.02117 2.12897 A4 1.98508 0.00007 -0.02148 -0.03963 -0.10474 1.88034 A5 1.89957 -0.00019 0.02079 0.00816 0.04129 1.94087 A6 1.90252 0.00061 -0.01671 0.02226 0.01925 1.92177 A7 1.92487 -0.00023 0.00940 -0.00539 0.01155 1.93642 A8 1.91316 -0.00056 0.00286 0.00350 0.02247 1.93562 A9 1.83228 0.00033 0.00761 0.01591 0.01730 1.84957 A10 1.98508 0.00007 -0.02149 -0.03964 -0.10476 1.88031 A11 1.91316 -0.00057 0.00287 0.00350 0.02247 1.93563 A12 1.92487 -0.00023 0.00942 -0.00538 0.01158 1.93645 A13 1.90251 0.00061 -0.01672 0.02226 0.01924 1.92176 A14 1.89957 -0.00019 0.02078 0.00817 0.04129 1.94086 A15 1.83227 0.00033 0.00761 0.01592 0.01730 1.84957 A16 2.12573 -0.00007 -0.01467 -0.02368 -0.06259 2.06315 A17 2.04908 0.00060 0.00900 0.01971 0.04058 2.08966 A18 2.10780 -0.00053 0.00597 0.00290 0.02118 2.12898 A19 2.11201 0.00001 -0.00799 -0.00933 -0.02912 2.08289 A20 2.10269 0.00004 0.00798 0.00847 0.02224 2.12493 A21 2.06839 -0.00005 0.00022 0.00093 0.00697 2.07535 A22 2.11201 0.00002 -0.00801 -0.00932 -0.02913 2.08287 A23 2.10269 0.00003 0.00798 0.00846 0.02223 2.12493 A24 2.06838 -0.00005 0.00024 0.00093 0.00699 2.07537 D1 -0.36699 -0.00013 -0.15018 -0.22521 -0.36299 -0.72998 D2 1.78643 -0.00052 -0.13716 -0.25374 -0.39090 1.39554 D3 -2.50744 0.00010 -0.12583 -0.21890 -0.33551 -2.84295 D4 2.81050 0.00007 -0.15926 -0.19142 -0.34318 2.46732 D5 -1.31927 -0.00032 -0.14624 -0.21995 -0.37108 -1.69035 D6 0.67004 0.00030 -0.13490 -0.18511 -0.31570 0.35434 D7 0.00870 0.00026 -0.00945 0.02405 0.01459 0.02328 D8 -3.11710 0.00015 -0.02189 0.01889 -0.00728 -3.12438 D9 3.11320 0.00007 -0.00002 -0.01055 -0.00536 3.10785 D10 -0.01259 -0.00003 -0.01246 -0.01570 -0.02722 -0.03981 D11 0.52018 0.00001 0.22129 0.31061 0.52460 1.04478 D12 2.65478 0.00043 0.18623 0.31436 0.49426 -3.13414 D13 -1.61938 0.00038 0.20229 0.33253 0.53589 -1.08349 D14 -1.61939 0.00038 0.20229 0.33254 0.53589 -1.08349 D15 0.51521 0.00081 0.16722 0.33629 0.50556 1.02077 D16 2.52423 0.00076 0.18328 0.35446 0.54719 3.07142 D17 2.65478 0.00043 0.18625 0.31437 0.49428 -3.13412 D18 -1.49380 0.00086 0.15118 0.31811 0.46395 -1.02986 D19 0.51522 0.00081 0.16724 0.33629 0.50558 1.02079 D20 -0.36697 -0.00013 -0.15015 -0.22520 -0.36296 -0.72993 D21 2.81052 0.00007 -0.15922 -0.19142 -0.34314 2.46738 D22 -2.50744 0.00010 -0.12579 -0.21888 -0.33546 -2.84289 D23 0.67006 0.00030 -0.13486 -0.18509 -0.31564 0.35442 D24 1.78645 -0.00052 -0.13712 -0.25372 -0.39084 1.39561 D25 -1.31924 -0.00032 -0.14619 -0.21994 -0.37103 -1.69027 D26 0.00869 0.00026 -0.00948 0.02404 0.01456 0.02324 D27 -3.11709 0.00015 -0.02189 0.01889 -0.00728 -3.12436 D28 3.11318 0.00007 -0.00006 -0.01055 -0.00539 3.10779 D29 -0.01259 -0.00003 -0.01247 -0.01570 -0.02722 -0.03981 D30 0.19234 -0.00042 0.09897 0.08773 0.17906 0.37140 D31 -2.96475 -0.00032 0.11128 0.09285 0.20045 -2.76429 D32 -2.96477 -0.00032 0.11125 0.09285 0.20042 -2.76435 D33 0.16133 -0.00022 0.12356 0.09797 0.22181 0.38314 Item Value Threshold Converged? Maximum Force 0.002137 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.844990 0.001800 NO RMS Displacement 0.256557 0.001200 NO Predicted change in Energy=-3.312057D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083299 -1.372767 0.346236 2 6 0 -1.157445 -0.728489 -0.212878 3 6 0 -1.152578 0.736170 0.212820 4 6 0 0.092418 1.372166 -0.346325 5 6 0 1.244789 0.675640 -0.288298 6 6 0 1.240290 -0.683925 0.288130 7 1 0 0.036199 -2.387591 0.733257 8 1 0 -1.193763 -0.819426 -1.307700 9 1 0 -2.042227 1.255521 -0.162348 10 1 0 0.052046 2.387311 -0.733300 11 1 0 2.181422 1.086106 -0.660679 12 1 0 2.174174 -1.100605 0.660490 13 1 0 -1.188274 0.827379 1.307638 14 1 0 -2.050530 -1.241909 0.162287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505706 0.000000 3 C 2.448021 1.525277 0.000000 4 C 2.830969 2.448003 1.505706 0.000000 5 C 2.438783 2.783522 2.449928 1.347766 0.000000 6 C 1.347778 2.449924 2.783551 2.438782 1.476722 7 H 1.087139 2.252238 3.382592 3.912088 3.447847 8 H 2.161614 1.099192 2.175674 2.716907 3.036600 9 H 3.418248 2.172945 1.096336 2.145732 3.340149 10 H 3.912105 3.382590 2.252227 1.087151 2.133185 11 H 3.385565 3.826397 3.464248 2.131803 1.088316 12 H 2.131803 3.464235 3.826412 3.385555 2.217882 13 H 2.716953 2.175694 1.099190 2.161610 2.913731 14 H 2.145738 1.096335 2.172940 3.418231 3.839160 6 7 8 9 10 6 C 0.000000 7 H 2.133178 0.000000 8 H 2.913700 2.852622 0.000000 9 H 3.839180 4.288850 2.517366 0.000000 10 H 3.447860 4.995071 3.487856 2.448042 0.000000 11 H 2.217877 4.314118 3.929575 4.256318 2.496528 12 H 1.088307 2.496511 3.910989 4.899636 4.314120 13 H 3.036669 3.487876 3.090629 1.753112 2.852579 14 H 3.340162 2.448068 1.753112 2.518455 4.288839 11 12 13 14 11 H 0.000000 12 H 2.554847 0.000000 13 H 3.911018 3.929628 0.000000 14 H 4.899627 4.256325 2.517393 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.086914 -1.413853 0.067128 2 6 0 -1.156336 -0.676146 -0.353906 3 6 0 -1.157049 0.674957 0.353899 4 6 0 0.085455 1.413931 -0.067113 5 6 0 1.240492 0.724090 -0.147633 6 6 0 1.241251 -0.722814 0.147621 7 1 0 0.043735 -2.485455 0.245101 8 1 0 -1.192393 -0.548217 -1.445032 9 1 0 -2.048713 1.255053 0.088612 10 1 0 0.041160 2.485509 -0.245036 11 1 0 2.175515 1.203803 -0.430544 12 1 0 2.176755 -1.201556 0.430554 13 1 0 -1.193006 0.547024 1.445026 14 1 0 -2.047417 -1.257154 -0.088660 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1350900 5.1047867 2.7966373 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 220.2184081371 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.61D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\reactant\cyclohexdiene_631G_xs3015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999814 -0.019287 -0.000004 -0.000228 Ang= -2.21 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=37452126. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.427277618 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0100 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 0.008816602 -0.001831044 -0.005231478 2 6 -0.009709057 -0.006173974 0.013851290 3 6 -0.009661987 0.006237691 -0.013851888 4 6 0.008815388 0.001788881 0.005227700 5 6 -0.001282326 -0.002703557 0.000393932 6 6 -0.001284038 0.002708046 -0.000393282 7 1 0.001281783 0.000261361 -0.000090409 8 1 0.002144917 0.001472686 -0.001303540 9 1 -0.000563115 -0.000709316 -0.000383207 10 1 0.001282788 -0.000277564 0.000091733 11 1 -0.000709728 0.000467924 0.001313487 12 1 -0.000707303 -0.000464201 -0.001312683 13 1 0.002134716 -0.001488346 0.001304817 14 1 -0.000558642 0.000711413 0.000383527 ------------------------------------------------------------------- Cartesian Forces: Max 0.013851888 RMS 0.004656107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007073496 RMS 0.002112285 Search for a local minimum. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 DE= 2.70D-03 DEPred=-3.31D-04 R=-8.16D+00 Trust test=-8.16D+00 RLast= 2.02D+00 DXMaxT set to 8.47D-01 ITU= -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.60457. Iteration 1 RMS(Cart)= 0.12882589 RMS(Int)= 0.03840417 Iteration 2 RMS(Cart)= 0.03555049 RMS(Int)= 0.00258618 Iteration 3 RMS(Cart)= 0.00089117 RMS(Int)= 0.00245100 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00245100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84537 0.00556 0.00662 0.00000 0.00746 2.85283 R2 2.54693 -0.00166 -0.00630 0.00000 -0.00744 2.53949 R3 2.05440 -0.00033 0.00061 0.00000 0.00061 2.05501 R4 2.88236 0.00286 0.03046 0.00000 0.03271 2.91507 R5 2.07717 0.00111 0.00206 0.00000 0.00206 2.07923 R6 2.07177 0.00025 0.00083 0.00000 0.00083 2.07260 R7 2.84537 0.00556 0.00661 0.00000 0.00745 2.85282 R8 2.07178 0.00025 0.00082 0.00000 0.00082 2.07260 R9 2.07717 0.00111 0.00206 0.00000 0.00206 2.07922 R10 2.54691 -0.00165 -0.00629 0.00000 -0.00743 2.53948 R11 2.05442 -0.00034 0.00060 0.00000 0.00060 2.05502 R12 2.79060 -0.00285 -0.01083 0.00000 -0.01284 2.77776 R13 2.05662 -0.00088 -0.00095 0.00000 -0.00095 2.05567 R14 2.05660 -0.00088 -0.00095 0.00000 -0.00095 2.05566 A1 2.06313 0.00027 0.03785 0.00000 0.04322 2.10635 A2 2.08969 0.00112 -0.02455 0.00000 -0.02720 2.06249 A3 2.12897 -0.00133 -0.01280 0.00000 -0.01551 2.11346 A4 1.88034 0.00097 0.06332 0.00000 0.07322 1.95356 A5 1.94087 -0.00272 -0.02496 0.00000 -0.02802 1.91284 A6 1.92177 0.00246 -0.01164 0.00000 -0.01446 1.90731 A7 1.93642 -0.00269 -0.00699 0.00000 -0.00897 1.92746 A8 1.93562 0.00085 -0.01358 0.00000 -0.01708 1.91855 A9 1.84957 0.00113 -0.01046 0.00000 -0.00888 1.84069 A10 1.88031 0.00097 0.06334 0.00000 0.07323 1.95355 A11 1.93563 0.00085 -0.01358 0.00000 -0.01708 1.91855 A12 1.93645 -0.00269 -0.00700 0.00000 -0.00898 1.92747 A13 1.92176 0.00246 -0.01163 0.00000 -0.01445 1.90731 A14 1.94086 -0.00272 -0.02496 0.00000 -0.02802 1.91284 A15 1.84957 0.00113 -0.01046 0.00000 -0.00888 1.84069 A16 2.06315 0.00026 0.03784 0.00000 0.04321 2.10636 A17 2.08966 0.00112 -0.02453 0.00000 -0.02718 2.06248 A18 2.12898 -0.00133 -0.01280 0.00000 -0.01552 2.11347 A19 2.08289 0.00206 0.01760 0.00000 0.02022 2.10311 A20 2.12493 -0.00144 -0.01345 0.00000 -0.01474 2.11019 A21 2.07535 -0.00063 -0.00421 0.00000 -0.00550 2.06986 A22 2.08287 0.00206 0.01761 0.00000 0.02023 2.10310 A23 2.12493 -0.00144 -0.01344 0.00000 -0.01473 2.11019 A24 2.07537 -0.00063 -0.00422 0.00000 -0.00551 2.06986 D1 -0.72998 0.00418 0.21945 0.00000 0.21733 -0.51265 D2 1.39554 -0.00019 0.23632 0.00000 0.23646 1.63200 D3 -2.84295 0.00108 0.20284 0.00000 0.20086 -2.64210 D4 2.46732 0.00314 0.20748 0.00000 0.20625 2.67357 D5 -1.69035 -0.00123 0.22435 0.00000 0.22538 -1.46497 D6 0.35434 0.00003 0.19086 0.00000 0.18978 0.54412 D7 0.02328 -0.00017 -0.00882 0.00000 -0.00880 0.01449 D8 -3.12438 -0.00065 0.00440 0.00000 0.00518 -3.11920 D9 3.10785 0.00098 0.00324 0.00000 0.00229 3.11014 D10 -0.03981 0.00050 0.01646 0.00000 0.01627 -0.02354 D11 1.04478 -0.00707 -0.31715 0.00000 -0.31664 0.72814 D12 -3.13414 -0.00294 -0.29881 0.00000 -0.29791 2.85113 D13 -1.08349 -0.00269 -0.32398 0.00000 -0.32471 -1.40820 D14 -1.08349 -0.00269 -0.32398 0.00000 -0.32471 -1.40820 D15 1.02077 0.00144 -0.30564 0.00000 -0.30598 0.71479 D16 3.07142 0.00169 -0.33081 0.00000 -0.33278 2.73865 D17 -3.13412 -0.00294 -0.29883 0.00000 -0.29793 2.85114 D18 -1.02986 0.00119 -0.28049 0.00000 -0.27920 -1.30906 D19 1.02079 0.00144 -0.30566 0.00000 -0.30600 0.71480 D20 -0.72993 0.00418 0.21943 0.00000 0.21730 -0.51263 D21 2.46738 0.00313 0.20745 0.00000 0.20622 2.67360 D22 -2.84289 0.00108 0.20281 0.00000 0.20082 -2.64207 D23 0.35442 0.00003 0.19083 0.00000 0.18974 0.54416 D24 1.39561 -0.00019 0.23629 0.00000 0.23643 1.63203 D25 -1.69027 -0.00123 0.22431 0.00000 0.22535 -1.46492 D26 0.02324 -0.00017 -0.00880 0.00000 -0.00878 0.01446 D27 -3.12436 -0.00065 0.00440 0.00000 0.00518 -3.11919 D28 3.10779 0.00098 0.00326 0.00000 0.00231 3.11010 D29 -0.03981 0.00050 0.01646 0.00000 0.01627 -0.02354 D30 0.37140 -0.00189 -0.10826 0.00000 -0.10690 0.26450 D31 -2.76429 -0.00142 -0.12119 0.00000 -0.12053 -2.88483 D32 -2.76435 -0.00142 -0.12117 0.00000 -0.12051 -2.88486 D33 0.38314 -0.00095 -0.13410 0.00000 -0.13414 0.24900 Item Value Threshold Converged? Maximum Force 0.007073 0.000450 NO RMS Force 0.002112 0.000300 NO Maximum Displacement 0.531019 0.001800 NO RMS Displacement 0.158094 0.001200 NO Predicted change in Energy=-2.463750D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120265 -1.396532 0.286382 2 6 0 -1.186245 -0.758095 -0.119178 3 6 0 -1.181176 0.765967 0.119115 4 6 0 0.129542 1.395691 -0.286480 5 6 0 1.275009 0.695757 -0.224071 6 6 0 1.270366 -0.704235 0.223914 7 1 0 0.109265 -2.441108 0.588573 8 1 0 -1.393324 -0.980906 -1.176575 9 1 0 -1.997648 1.234936 -0.443337 10 1 0 0.125476 2.440331 -0.588640 11 1 0 2.224269 1.152319 -0.495716 12 1 0 2.216572 -1.167092 0.495539 13 1 0 -1.386740 0.990166 1.176513 14 1 0 -2.005810 -1.221618 0.443290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509652 0.000000 3 C 2.529453 1.542588 0.000000 4 C 2.850397 2.529443 1.509649 0.000000 5 C 2.443700 2.860501 2.481038 1.343836 0.000000 6 C 1.343841 2.481039 2.860513 2.443699 1.469928 7 H 1.087464 2.238702 3.488690 3.935372 3.443729 8 H 2.145679 1.100280 2.185266 2.959662 3.292182 9 H 3.455816 2.176149 1.096773 2.139014 3.324014 10 H 3.935379 3.488687 2.238694 1.087470 2.120819 11 H 3.396344 3.927222 3.482002 2.119172 1.087811 12 H 2.119173 3.482000 3.927226 3.396337 2.207847 13 H 2.959683 2.185276 1.100278 2.145672 3.022121 14 H 2.139021 1.096772 2.176145 3.455806 3.858169 6 7 8 9 10 6 C 0.000000 7 H 2.120816 0.000000 8 H 3.022112 2.739655 0.000000 9 H 3.858176 4.360873 2.410974 0.000000 10 H 3.443735 5.021408 3.789100 2.445761 0.000000 11 H 2.207847 4.308322 4.254550 4.223050 2.464253 12 H 1.087807 2.464248 3.982710 4.940736 4.308321 13 H 3.292210 3.789108 3.069559 1.748438 2.739624 14 H 3.324025 2.445773 1.748441 2.611672 4.360863 11 12 13 14 11 H 0.000000 12 H 2.522363 0.000000 13 H 3.982716 4.254568 0.000000 14 H 4.940736 4.223058 2.410986 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.114702 -1.424063 0.056521 2 6 0 -1.194025 -0.732858 -0.241003 3 6 0 -1.194256 0.732492 0.241000 4 6 0 0.114260 1.424092 -0.056513 5 6 0 1.262156 0.727231 -0.107659 6 6 0 1.262387 -0.726843 0.107650 7 1 0 0.107338 -2.503823 0.185525 8 1 0 -1.400334 -0.782168 -1.320642 9 1 0 -2.012358 1.283562 -0.238522 10 1 0 0.106558 2.503860 -0.185485 11 1 0 2.209819 1.225020 -0.301240 12 1 0 2.210199 -1.224332 0.301246 13 1 0 -1.400592 0.781754 1.320634 14 1 0 -2.011968 -1.284176 0.238505 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0493864 5.0370969 2.6717398 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.4952404728 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.34D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\reactant\cyclohexdiene_631G_xs3015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.006301 0.000000 -0.000048 Ang= -0.72 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 0.013229 0.000003 0.000181 Ang= 1.52 deg. Keep R1 ints in memory in canonical form, NReq=37452126. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.430628705 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0102 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 0.002258470 0.000078598 -0.000357687 2 6 -0.002360713 0.000020678 0.005224907 3 6 -0.002359063 -0.000005890 -0.005225356 4 6 0.002253533 -0.000085081 0.000355971 5 6 -0.000882119 -0.000578853 0.000244558 6 6 -0.000887202 0.000583529 -0.000244039 7 1 0.000833050 0.000121469 -0.000007442 8 1 0.001422094 0.000591653 -0.001399578 9 1 -0.000798063 -0.001174666 0.000752418 10 1 0.000833417 -0.000130675 0.000007666 11 1 -0.000471386 0.000144882 0.000844297 12 1 -0.000469596 -0.000142828 -0.000844121 13 1 0.001417615 -0.000601780 0.001400859 14 1 -0.000790037 0.001178964 -0.000752453 ------------------------------------------------------------------- Cartesian Forces: Max 0.005225356 RMS 0.001509561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001599835 RMS 0.000734626 Search for a local minimum. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 9 ITU= 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00151 0.00912 0.01343 0.01397 0.01735 Eigenvalues --- 0.02222 0.02354 0.03688 0.04775 0.05303 Eigenvalues --- 0.06036 0.09203 0.09449 0.09784 0.11996 Eigenvalues --- 0.15579 0.15982 0.15994 0.16000 0.17825 Eigenvalues --- 0.19027 0.20665 0.21996 0.26930 0.28545 Eigenvalues --- 0.32492 0.32493 0.32609 0.34283 0.34952 Eigenvalues --- 0.35003 0.35077 0.35610 0.36275 0.53705 Eigenvalues --- 0.57746 RFO step: Lambda=-3.62075301D-04 EMin= 1.51382744D-03 Quartic linear search produced a step of -0.00496. Iteration 1 RMS(Cart)= 0.01263449 RMS(Int)= 0.00015593 Iteration 2 RMS(Cart)= 0.00014637 RMS(Int)= 0.00003935 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85283 0.00155 0.00002 0.00100 0.00103 2.85386 R2 2.53949 -0.00154 -0.00001 -0.00131 -0.00134 2.53815 R3 2.05501 -0.00013 0.00000 -0.00029 -0.00029 2.05472 R4 2.91507 -0.00160 0.00009 -0.00550 -0.00538 2.90968 R5 2.07923 0.00096 0.00001 0.00117 0.00118 2.08041 R6 2.07260 -0.00029 0.00000 -0.00097 -0.00097 2.07163 R7 2.85282 0.00156 0.00002 0.00100 0.00103 2.85385 R8 2.07260 -0.00029 0.00000 -0.00097 -0.00097 2.07163 R9 2.07922 0.00096 0.00001 0.00117 0.00118 2.08040 R10 2.53948 -0.00153 -0.00001 -0.00131 -0.00134 2.53814 R11 2.05502 -0.00013 0.00000 -0.00030 -0.00030 2.05472 R12 2.77776 -0.00138 -0.00003 -0.00169 -0.00175 2.77601 R13 2.05567 -0.00056 0.00000 -0.00082 -0.00083 2.05484 R14 2.05566 -0.00056 0.00000 -0.00082 -0.00082 2.05483 A1 2.10635 -0.00020 0.00010 -0.00125 -0.00116 2.10519 A2 2.06249 0.00094 -0.00007 0.00477 0.00467 2.06716 A3 2.11346 -0.00074 -0.00003 -0.00402 -0.00408 2.10938 A4 1.95356 0.00009 0.00016 -0.00149 -0.00133 1.95222 A5 1.91284 -0.00056 -0.00007 -0.01130 -0.01147 1.90137 A6 1.90731 0.00122 -0.00002 0.01481 0.01475 1.92206 A7 1.92746 -0.00070 -0.00001 -0.01012 -0.01024 1.91722 A8 1.91855 -0.00048 -0.00003 0.00300 0.00291 1.92145 A9 1.84069 0.00047 -0.00004 0.00574 0.00576 1.84646 A10 1.95355 0.00009 0.00016 -0.00148 -0.00133 1.95221 A11 1.91855 -0.00048 -0.00003 0.00300 0.00290 1.92146 A12 1.92747 -0.00070 -0.00001 -0.01012 -0.01024 1.91723 A13 1.90731 0.00122 -0.00002 0.01481 0.01475 1.92206 A14 1.91284 -0.00056 -0.00007 -0.01129 -0.01147 1.90137 A15 1.84069 0.00047 -0.00004 0.00574 0.00576 1.84646 A16 2.10636 -0.00020 0.00010 -0.00125 -0.00116 2.10520 A17 2.06248 0.00094 -0.00007 0.00477 0.00467 2.06715 A18 2.11347 -0.00074 -0.00003 -0.00402 -0.00409 2.10938 A19 2.10311 0.00054 0.00004 0.00072 0.00074 2.10384 A20 2.11019 -0.00044 -0.00004 -0.00059 -0.00061 2.10958 A21 2.06986 -0.00009 -0.00001 -0.00013 -0.00012 2.06973 A22 2.10310 0.00054 0.00004 0.00072 0.00073 2.10384 A23 2.11019 -0.00044 -0.00004 -0.00059 -0.00062 2.10958 A24 2.06986 -0.00010 -0.00001 -0.00013 -0.00012 2.06974 D1 -0.51265 0.00071 0.00072 -0.01120 -0.01052 -0.52317 D2 1.63200 -0.00052 0.00077 -0.03315 -0.03236 1.59964 D3 -2.64210 0.00042 0.00067 -0.02429 -0.02368 -2.66578 D4 2.67357 0.00067 0.00068 0.00170 0.00238 2.67595 D5 -1.46497 -0.00056 0.00072 -0.02025 -0.01946 -1.48443 D6 0.54412 0.00038 0.00062 -0.01138 -0.01078 0.53334 D7 0.01449 0.00010 -0.00003 0.01410 0.01407 0.02855 D8 -3.11920 0.00004 0.00001 0.01461 0.01462 -3.10457 D9 3.11014 0.00019 0.00002 0.00105 0.00108 3.11122 D10 -0.02354 0.00013 0.00005 0.00156 0.00164 -0.02190 D11 0.72814 -0.00135 -0.00103 0.00866 0.00766 0.73581 D12 2.85113 -0.00007 -0.00097 0.02857 0.02763 2.87875 D13 -1.40820 -0.00019 -0.00105 0.03141 0.03035 -1.37785 D14 -1.40820 -0.00019 -0.00105 0.03141 0.03035 -1.37785 D15 0.71479 0.00109 -0.00099 0.05132 0.05031 0.76510 D16 2.73865 0.00097 -0.00106 0.05416 0.05303 2.79168 D17 2.85114 -0.00007 -0.00097 0.02857 0.02763 2.87876 D18 -1.30906 0.00121 -0.00092 0.04848 0.04759 -1.26148 D19 0.71480 0.00109 -0.00099 0.05132 0.05031 0.76511 D20 -0.51263 0.00071 0.00072 -0.01122 -0.01053 -0.52315 D21 2.67360 0.00067 0.00068 0.00168 0.00236 2.67597 D22 -2.64207 0.00042 0.00067 -0.02429 -0.02369 -2.66576 D23 0.54416 0.00038 0.00062 -0.01140 -0.01080 0.53336 D24 1.63203 -0.00052 0.00077 -0.03316 -0.03237 1.59966 D25 -1.46492 -0.00056 0.00072 -0.02027 -0.01948 -1.48440 D26 0.01446 0.00010 -0.00003 0.01411 0.01408 0.02854 D27 -3.11919 0.00004 0.00001 0.01461 0.01462 -3.10457 D28 3.11010 0.00019 0.00002 0.00107 0.00110 3.11120 D29 -0.02354 0.00013 0.00005 0.00156 0.00164 -0.02190 D30 0.26450 -0.00070 -0.00036 -0.01617 -0.01651 0.24799 D31 -2.88483 -0.00064 -0.00040 -0.01668 -0.01706 -2.90188 D32 -2.88486 -0.00064 -0.00040 -0.01666 -0.01704 -2.90190 D33 0.24900 -0.00059 -0.00043 -0.01716 -0.01759 0.23142 Item Value Threshold Converged? Maximum Force 0.001600 0.000450 NO RMS Force 0.000735 0.000300 NO Maximum Displacement 0.045177 0.001800 NO RMS Displacement 0.012654 0.001200 NO Predicted change in Energy=-1.840569D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.117325 -1.393520 0.296005 2 6 0 -1.188446 -0.756996 -0.116910 3 6 0 -1.183383 0.764886 0.116850 4 6 0 0.126581 1.392701 -0.296104 5 6 0 1.272173 0.695255 -0.224154 6 6 0 1.267533 -0.703710 0.224006 7 1 0 0.111174 -2.437428 0.600079 8 1 0 -1.369417 -0.971051 -1.181531 9 1 0 -2.013296 1.232046 -0.426099 10 1 0 0.127360 2.436634 -0.600164 11 1 0 2.222129 1.153966 -0.487877 12 1 0 2.214423 -1.168727 0.487702 13 1 0 -1.362898 0.980152 1.181472 14 1 0 -2.021437 -1.218625 0.426055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510198 0.000000 3 C 2.526391 1.539738 0.000000 4 C 2.848456 2.526381 1.510195 0.000000 5 C 2.442790 2.859228 2.480099 1.343127 0.000000 6 C 1.343131 2.480100 2.859239 2.442790 1.469004 7 H 1.087310 2.242083 3.487721 3.933607 3.441073 8 H 2.138222 1.100903 2.175748 2.934164 3.266673 9 H 3.457539 2.175377 1.096261 2.149833 3.335152 10 H 3.933612 3.487715 2.242075 1.087314 2.117637 11 H 3.396227 3.927011 3.480602 2.117805 1.087374 12 H 2.117805 3.480602 3.927018 3.396226 2.206581 13 H 2.934183 2.175756 1.100902 2.138217 3.000092 14 H 2.149838 1.096261 2.175375 3.457531 3.864399 6 7 8 9 10 6 C 0.000000 7 H 2.117634 0.000000 8 H 3.000086 2.741632 0.000000 9 H 3.864406 4.362506 2.416381 0.000000 10 H 3.441078 5.019694 3.767048 2.462466 0.000000 11 H 2.206579 4.305565 4.230374 4.236595 2.458843 12 H 1.087371 2.458838 3.958450 4.946954 4.305568 13 H 3.266696 3.767062 3.064477 1.752356 2.741612 14 H 3.335160 2.462477 1.752357 2.594615 4.362497 11 12 13 14 11 H 0.000000 12 H 2.519269 0.000000 13 H 3.958454 4.230393 0.000000 14 H 4.946950 4.236602 2.416393 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.113559 -1.422918 0.060753 2 6 0 -1.194418 -0.731172 -0.241544 3 6 0 -1.194639 0.730820 0.241543 4 6 0 0.113133 1.422946 -0.060748 5 6 0 1.261142 0.727161 -0.104890 6 6 0 1.261364 -0.726788 0.104886 7 1 0 0.111036 -2.502828 0.187364 8 1 0 -1.374653 -0.766196 -1.327029 9 1 0 -2.026174 1.278763 -0.216821 10 1 0 0.110284 2.502861 -0.187344 11 1 0 2.209497 1.226529 -0.288290 12 1 0 2.209864 -1.225872 0.288291 13 1 0 -1.374893 0.765803 1.327025 14 1 0 -2.025797 -1.279360 0.216807 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0601222 5.0407163 2.6758890 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6317346797 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.35D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\reactant\cyclohexdiene_631G_xs3015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000721 0.000000 0.000003 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=37452126. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.430886004 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0101 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 0.001259917 -0.000706851 -0.000036768 2 6 -0.001286890 0.000017834 0.002417338 3 6 -0.001286413 -0.000010424 -0.002417228 4 6 0.001261852 0.000704765 0.000035344 5 6 -0.000321767 -0.001148761 -0.000241140 6 6 -0.000321078 0.001149719 0.000241383 7 1 0.000358250 -0.000007457 -0.000062314 8 1 0.000543127 -0.000038344 -0.001045770 9 1 -0.000293487 -0.000719590 0.000435458 10 1 0.000359322 0.000002654 0.000062603 11 1 -0.000263881 0.000192018 0.000488266 12 1 -0.000263391 -0.000190603 -0.000488161 13 1 0.000543025 0.000034123 0.001046294 14 1 -0.000288587 0.000720918 -0.000435304 ------------------------------------------------------------------- Cartesian Forces: Max 0.002417338 RMS 0.000808617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001106800 RMS 0.000390568 Search for a local minimum. Step number 10 out of a maximum of 81 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 9 10 DE= -2.57D-04 DEPred=-1.84D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 1.4240D+00 4.3600D-01 Trust test= 1.40D+00 RLast= 1.45D-01 DXMaxT set to 8.47D-01 ITU= 1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00156 0.00913 0.01160 0.01340 0.01647 Eigenvalues --- 0.02314 0.02353 0.03699 0.04153 0.05335 Eigenvalues --- 0.05719 0.09036 0.09169 0.09666 0.11972 Eigenvalues --- 0.15723 0.15888 0.15970 0.16000 0.17827 Eigenvalues --- 0.18376 0.20628 0.21998 0.27167 0.27684 Eigenvalues --- 0.32194 0.32492 0.32493 0.33091 0.34952 Eigenvalues --- 0.34994 0.35027 0.35077 0.36291 0.53700 Eigenvalues --- 0.57780 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-3.36839861D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.71811 -0.71811 Iteration 1 RMS(Cart)= 0.00819669 RMS(Int)= 0.00008068 Iteration 2 RMS(Cart)= 0.00007060 RMS(Int)= 0.00004528 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85386 0.00110 0.00074 0.00257 0.00332 2.85719 R2 2.53815 -0.00043 -0.00096 0.00026 -0.00072 2.53743 R3 2.05472 -0.00001 -0.00021 0.00011 -0.00010 2.05462 R4 2.90968 -0.00026 -0.00387 0.00304 -0.00080 2.90888 R5 2.08041 0.00093 0.00085 0.00274 0.00359 2.08399 R6 2.07163 -0.00030 -0.00069 -0.00107 -0.00177 2.06986 R7 2.85385 0.00111 0.00074 0.00259 0.00334 2.85719 R8 2.07163 -0.00030 -0.00069 -0.00108 -0.00177 2.06986 R9 2.08040 0.00093 0.00085 0.00274 0.00359 2.08399 R10 2.53814 -0.00042 -0.00096 0.00026 -0.00071 2.53743 R11 2.05472 -0.00001 -0.00021 0.00010 -0.00011 2.05462 R12 2.77601 -0.00085 -0.00126 -0.00169 -0.00297 2.77305 R13 2.05484 -0.00027 -0.00059 -0.00022 -0.00081 2.05403 R14 2.05483 -0.00027 -0.00059 -0.00021 -0.00081 2.05403 A1 2.10519 -0.00034 -0.00083 -0.00214 -0.00299 2.10220 A2 2.06716 0.00052 0.00335 0.00082 0.00412 2.07128 A3 2.10938 -0.00017 -0.00293 0.00115 -0.00183 2.10755 A4 1.95222 0.00006 -0.00096 0.00215 0.00116 1.95338 A5 1.90137 -0.00030 -0.00824 -0.00272 -0.01105 1.89032 A6 1.92206 0.00058 0.01059 0.00169 0.01225 1.93432 A7 1.91722 -0.00018 -0.00735 0.00225 -0.00522 1.91200 A8 1.92145 -0.00033 0.00209 -0.00280 -0.00080 1.92065 A9 1.84646 0.00017 0.00414 -0.00072 0.00350 1.84995 A10 1.95221 0.00006 -0.00096 0.00216 0.00117 1.95338 A11 1.92146 -0.00033 0.00209 -0.00280 -0.00081 1.92065 A12 1.91723 -0.00018 -0.00735 0.00224 -0.00523 1.91200 A13 1.92206 0.00058 0.01059 0.00169 0.01226 1.93432 A14 1.90137 -0.00030 -0.00823 -0.00272 -0.01105 1.89033 A15 1.84646 0.00017 0.00414 -0.00073 0.00350 1.84995 A16 2.10520 -0.00035 -0.00083 -0.00215 -0.00300 2.10220 A17 2.06715 0.00052 0.00335 0.00083 0.00413 2.07128 A18 2.10938 -0.00017 -0.00293 0.00115 -0.00184 2.10755 A19 2.10384 0.00045 0.00053 0.00224 0.00274 2.10659 A20 2.10958 -0.00041 -0.00044 -0.00262 -0.00308 2.10650 A21 2.06973 -0.00003 -0.00009 0.00029 0.00018 2.06991 A22 2.10384 0.00045 0.00053 0.00225 0.00275 2.10659 A23 2.10958 -0.00041 -0.00044 -0.00262 -0.00308 2.10649 A24 2.06974 -0.00004 -0.00009 0.00028 0.00017 2.06991 D1 -0.52317 0.00032 -0.00755 0.00741 -0.00016 -0.52333 D2 1.59964 -0.00007 -0.02324 0.00978 -0.01342 1.58622 D3 -2.66578 0.00029 -0.01701 0.00830 -0.00880 -2.67457 D4 2.67595 0.00027 0.00171 0.01068 0.01241 2.68836 D5 -1.48443 -0.00012 -0.01397 0.01305 -0.00084 -1.48527 D6 0.53334 0.00024 -0.00774 0.01157 0.00378 0.53712 D7 0.02855 -0.00003 0.01010 -0.00566 0.00442 0.03297 D8 -3.10457 0.00007 0.01050 0.00706 0.01754 -3.08704 D9 3.11122 0.00004 0.00078 -0.00903 -0.00822 3.10300 D10 -0.02190 0.00014 0.00118 0.00369 0.00489 -0.01701 D11 0.73581 -0.00050 0.00550 -0.00686 -0.00131 0.73450 D12 2.87875 0.00005 0.01984 -0.00518 0.01468 2.89343 D13 -1.37785 -0.00004 0.02179 -0.00639 0.01540 -1.36245 D14 -1.37785 -0.00004 0.02179 -0.00638 0.01541 -1.36244 D15 0.76510 0.00052 0.03613 -0.00471 0.03140 0.79649 D16 2.79168 0.00043 0.03808 -0.00591 0.03212 2.82380 D17 2.87876 0.00005 0.01984 -0.00519 0.01467 2.89344 D18 -1.26148 0.00060 0.03417 -0.00352 0.03066 -1.23081 D19 0.76511 0.00051 0.03613 -0.00472 0.03139 0.79649 D20 -0.52315 0.00032 -0.00756 0.00741 -0.00017 -0.52333 D21 2.67597 0.00027 0.00170 0.01068 0.01240 2.68836 D22 -2.66576 0.00029 -0.01701 0.00829 -0.00881 -2.67457 D23 0.53336 0.00024 -0.00776 0.01156 0.00376 0.53712 D24 1.59966 -0.00007 -0.02325 0.00978 -0.01343 1.58623 D25 -1.48440 -0.00012 -0.01399 0.01305 -0.00086 -1.48526 D26 0.02854 -0.00003 0.01011 -0.00566 0.00443 0.03297 D27 -3.10457 0.00007 0.01050 0.00706 0.01753 -3.08704 D28 3.11120 0.00004 0.00079 -0.00903 -0.00821 3.10300 D29 -0.02190 0.00014 0.00118 0.00369 0.00489 -0.01701 D30 0.24799 -0.00018 -0.01186 0.00486 -0.00697 0.24102 D31 -2.90188 -0.00028 -0.01225 -0.00759 -0.01983 -2.92171 D32 -2.90190 -0.00028 -0.01224 -0.00758 -0.01981 -2.92171 D33 0.23142 -0.00038 -0.01263 -0.02003 -0.03267 0.19874 Item Value Threshold Converged? Maximum Force 0.001107 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.025697 0.001800 NO RMS Displacement 0.008202 0.001200 NO Predicted change in Energy=-7.715556D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116354 -1.393738 0.303331 2 6 0 -1.190662 -0.757449 -0.112434 3 6 0 -1.185595 0.765352 0.112374 4 6 0 0.125615 1.392934 -0.303433 5 6 0 1.269508 0.694101 -0.225213 6 6 0 1.264869 -0.702533 0.225071 7 1 0 0.115826 -2.439011 0.602551 8 1 0 -1.355829 -0.972102 -1.181459 9 1 0 -2.024270 1.226305 -0.420430 10 1 0 0.132032 2.438187 -0.602651 11 1 0 2.220687 1.157050 -0.474982 12 1 0 2.212955 -1.171800 0.474811 13 1 0 -1.349300 0.981102 1.181403 14 1 0 -2.032370 -1.212816 0.420393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511957 0.000000 3 C 2.528478 1.539313 0.000000 4 C 2.851980 2.528480 1.511960 0.000000 5 C 2.442990 2.858698 2.479228 1.342750 0.000000 6 C 1.342750 2.479226 2.858698 2.442989 1.467434 7 H 1.087257 2.246278 3.493123 3.937601 3.439850 8 H 2.133002 1.102801 2.172954 2.925577 3.253158 9 H 3.459874 2.173717 1.095325 2.159504 3.342204 10 H 3.937601 3.493125 2.246281 1.087257 2.116163 11 H 3.397133 3.928620 3.478674 2.115278 1.086944 12 H 2.115278 3.478671 3.928620 3.397132 2.204929 13 H 2.925580 2.172957 1.102801 2.133006 2.986485 14 H 2.159502 1.095324 2.173718 3.459877 3.867239 6 7 8 9 10 6 C 0.000000 7 H 2.116163 0.000000 8 H 2.986478 2.738664 0.000000 9 H 3.867238 4.365896 2.420532 0.000000 10 H 3.439849 5.023926 3.765478 2.480222 0.000000 11 H 2.204928 4.303855 4.221832 4.245873 2.453588 12 H 1.086944 2.453587 3.939458 4.950398 4.303855 13 H 3.253164 3.765479 3.065643 1.755443 2.738665 14 H 3.342203 2.480218 1.755443 2.579993 4.365899 11 12 13 14 11 H 0.000000 12 H 2.515095 0.000000 13 H 3.939464 4.221838 0.000000 14 H 4.950399 4.245871 2.420537 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.113680 -1.424537 0.064393 2 6 0 -1.195426 -0.731578 -0.239029 3 6 0 -1.195402 0.731619 0.239029 4 6 0 0.113732 1.424534 -0.064391 5 6 0 1.259930 0.726241 -0.104320 6 6 0 1.259904 -0.726285 0.104320 7 1 0 0.116606 -2.505268 0.183303 8 1 0 -1.359860 -0.763666 -1.329030 9 1 0 -2.035588 1.272984 -0.209019 10 1 0 0.116695 2.505265 -0.183299 11 1 0 2.209577 1.227738 -0.272008 12 1 0 2.209532 -1.227817 0.272009 13 1 0 -1.359841 0.763715 1.329029 14 1 0 -2.035632 -1.272917 0.209013 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0570182 5.0440796 2.6748887 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6262751300 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.36D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\reactant\cyclohexdiene_631G_xs3015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000063 0.000000 0.000083 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=37452126. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.430961375 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0101 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 -0.000235904 -0.000259077 0.000009710 2 6 0.000273033 0.000097072 -0.000112218 3 6 0.000273293 -0.000098288 0.000111771 4 6 -0.000235584 0.000260062 -0.000009288 5 6 0.000142998 -0.000409183 0.000250614 6 6 0.000145831 0.000407954 -0.000250398 7 1 -0.000029969 0.000038202 0.000058184 8 1 -0.000084605 -0.000022712 0.000015689 9 1 -0.000111072 -0.000032142 0.000008109 10 1 -0.000030295 -0.000037905 -0.000058237 11 1 0.000043853 0.000021629 -0.000025096 12 1 0.000043672 -0.000021830 0.000025023 13 1 -0.000084242 0.000023165 -0.000015787 14 1 -0.000111008 0.000033052 -0.000008074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000409183 RMS 0.000154366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264163 RMS 0.000066755 Search for a local minimum. Step number 11 out of a maximum of 81 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 9 10 11 DE= -7.54D-05 DEPred=-7.72D-05 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 9.61D-02 DXNew= 1.4240D+00 2.8818D-01 Trust test= 9.77D-01 RLast= 9.61D-02 DXMaxT set to 8.47D-01 ITU= 1 1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00154 0.00915 0.01221 0.01337 0.01626 Eigenvalues --- 0.02307 0.02352 0.03690 0.04116 0.05359 Eigenvalues --- 0.05884 0.08873 0.09164 0.09610 0.11972 Eigenvalues --- 0.15731 0.15899 0.15955 0.15998 0.17830 Eigenvalues --- 0.18198 0.20620 0.21999 0.27140 0.27859 Eigenvalues --- 0.32209 0.32492 0.32493 0.32949 0.34951 Eigenvalues --- 0.34964 0.35028 0.35077 0.36361 0.53714 Eigenvalues --- 0.58182 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-6.67980234D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93730 0.10230 -0.03959 Iteration 1 RMS(Cart)= 0.00159842 RMS(Int)= 0.00000273 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000240 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85719 -0.00005 -0.00017 -0.00005 -0.00022 2.85697 R2 2.53743 0.00026 -0.00001 0.00048 0.00047 2.53790 R3 2.05462 -0.00002 -0.00001 -0.00005 -0.00006 2.05456 R4 2.90888 -0.00007 -0.00016 -0.00038 -0.00054 2.90834 R5 2.08399 0.00000 -0.00018 0.00024 0.00006 2.08406 R6 2.06986 0.00007 0.00007 0.00014 0.00021 2.07007 R7 2.85719 -0.00005 -0.00017 -0.00006 -0.00023 2.85696 R8 2.06986 0.00007 0.00007 0.00014 0.00021 2.07007 R9 2.08399 0.00000 -0.00018 0.00024 0.00006 2.08406 R10 2.53743 0.00026 -0.00001 0.00048 0.00047 2.53790 R11 2.05462 -0.00002 0.00000 -0.00005 -0.00006 2.05456 R12 2.77305 -0.00024 0.00012 -0.00061 -0.00050 2.77255 R13 2.05403 0.00005 0.00002 0.00010 0.00012 2.05414 R14 2.05403 0.00005 0.00002 0.00010 0.00012 2.05414 A1 2.10220 -0.00008 0.00014 -0.00091 -0.00077 2.10143 A2 2.07128 0.00002 -0.00007 0.00048 0.00040 2.07168 A3 2.10755 0.00006 -0.00005 0.00051 0.00046 2.10801 A4 1.95338 0.00005 -0.00013 -0.00019 -0.00031 1.95307 A5 1.89032 0.00002 0.00024 0.00041 0.00064 1.89096 A6 1.93432 0.00003 -0.00018 0.00081 0.00063 1.93494 A7 1.91200 0.00001 -0.00008 0.00027 0.00018 1.91218 A8 1.92065 -0.00009 0.00017 -0.00081 -0.00065 1.92000 A9 1.84995 -0.00003 0.00001 -0.00048 -0.00047 1.84948 A10 1.95338 0.00005 -0.00013 -0.00018 -0.00031 1.95306 A11 1.92065 -0.00009 0.00017 -0.00081 -0.00065 1.92000 A12 1.91200 0.00001 -0.00008 0.00027 0.00018 1.91218 A13 1.93432 0.00003 -0.00018 0.00081 0.00063 1.93494 A14 1.89033 0.00002 0.00024 0.00040 0.00064 1.89096 A15 1.84995 -0.00003 0.00001 -0.00048 -0.00047 1.84948 A16 2.10220 -0.00008 0.00014 -0.00091 -0.00077 2.10143 A17 2.07128 0.00002 -0.00007 0.00048 0.00040 2.07168 A18 2.10755 0.00006 -0.00005 0.00051 0.00046 2.10801 A19 2.10659 0.00003 -0.00014 0.00026 0.00012 2.10671 A20 2.10650 -0.00002 0.00017 -0.00022 -0.00005 2.10644 A21 2.06991 -0.00001 -0.00002 -0.00003 -0.00004 2.06986 A22 2.10659 0.00003 -0.00014 0.00026 0.00012 2.10671 A23 2.10649 -0.00002 0.00017 -0.00022 -0.00005 2.10644 A24 2.06991 -0.00001 -0.00002 -0.00003 -0.00004 2.06986 D1 -0.52333 -0.00002 -0.00041 -0.00185 -0.00226 -0.52559 D2 1.58622 0.00004 -0.00044 -0.00136 -0.00180 1.58443 D3 -2.67457 0.00003 -0.00039 -0.00126 -0.00165 -2.67622 D4 2.68836 -0.00006 -0.00068 -0.00317 -0.00385 2.68451 D5 -1.48527 0.00000 -0.00072 -0.00268 -0.00339 -1.48866 D6 0.53712 0.00000 -0.00066 -0.00257 -0.00324 0.53388 D7 0.03297 0.00003 0.00028 0.00048 0.00076 0.03374 D8 -3.08704 -0.00001 -0.00052 -0.00019 -0.00071 -3.08775 D9 3.10300 0.00006 0.00056 0.00182 0.00238 3.10539 D10 -0.01701 0.00002 -0.00024 0.00115 0.00091 -0.01610 D11 0.73450 0.00005 0.00039 0.00270 0.00308 0.73758 D12 2.89343 0.00006 0.00017 0.00302 0.00320 2.89663 D13 -1.36245 -0.00002 0.00024 0.00213 0.00236 -1.36008 D14 -1.36244 -0.00002 0.00024 0.00213 0.00236 -1.36008 D15 0.79649 -0.00001 0.00002 0.00245 0.00248 0.79897 D16 2.82380 -0.00008 0.00009 0.00156 0.00164 2.82544 D17 2.89344 0.00006 0.00017 0.00302 0.00320 2.89664 D18 -1.23081 0.00007 -0.00004 0.00335 0.00331 -1.22750 D19 0.79649 -0.00001 0.00002 0.00246 0.00248 0.79897 D20 -0.52333 -0.00002 -0.00041 -0.00185 -0.00226 -0.52559 D21 2.68836 -0.00006 -0.00068 -0.00317 -0.00385 2.68451 D22 -2.67457 0.00003 -0.00039 -0.00126 -0.00165 -2.67622 D23 0.53712 0.00000 -0.00066 -0.00258 -0.00324 0.53388 D24 1.58623 0.00004 -0.00044 -0.00137 -0.00181 1.58443 D25 -1.48526 0.00000 -0.00072 -0.00268 -0.00340 -1.48866 D26 0.03297 0.00003 0.00028 0.00049 0.00077 0.03374 D27 -3.08704 -0.00001 -0.00052 -0.00019 -0.00071 -3.08775 D28 3.10300 0.00006 0.00056 0.00183 0.00239 3.10539 D29 -0.01701 0.00002 -0.00024 0.00115 0.00091 -0.01610 D30 0.24102 -0.00005 -0.00022 0.00024 0.00002 0.24104 D31 -2.92171 -0.00001 0.00057 0.00090 0.00147 -2.92024 D32 -2.92171 -0.00001 0.00057 0.00090 0.00147 -2.92024 D33 0.19874 0.00003 0.00135 0.00156 0.00292 0.20166 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.005374 0.001800 NO RMS Displacement 0.001599 0.001200 NO Predicted change in Energy=-1.077952D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116165 -1.393860 0.303412 2 6 0 -1.190136 -0.757144 -0.113523 3 6 0 -1.185069 0.765044 0.113462 4 6 0 0.125424 1.393055 -0.303515 5 6 0 1.269448 0.693966 -0.225205 6 6 0 1.264811 -0.702397 0.225066 7 1 0 0.115043 -2.438486 0.604772 8 1 0 -1.354452 -0.970426 -1.182989 9 1 0 -2.025013 1.225981 -0.417586 10 1 0 0.131242 2.437665 -0.604874 11 1 0 2.220563 1.156465 -0.476318 12 1 0 2.212836 -1.171213 0.476149 13 1 0 -1.347929 0.979416 1.182932 14 1 0 -2.033112 -1.212483 0.417550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511841 0.000000 3 C 2.527876 1.539027 0.000000 4 C 2.852252 2.527874 1.511839 0.000000 5 C 2.443054 2.857926 2.478790 1.343000 0.000000 6 C 1.342999 2.478790 2.857927 2.443055 1.467172 7 H 1.087227 2.246408 3.492031 3.937740 3.440024 8 H 2.133401 1.102836 2.172863 2.923961 3.251523 9 H 3.459486 2.173076 1.095436 2.159932 3.342682 10 H 3.937740 3.492029 2.246406 1.087226 2.116636 11 H 3.397150 3.927643 3.478416 2.115524 1.087007 12 H 2.115524 3.478417 3.927644 3.397151 2.204715 13 H 2.923964 2.172864 1.102836 2.133399 2.985799 14 H 2.159934 1.095436 2.173076 3.459485 3.867115 6 7 8 9 10 6 C 0.000000 7 H 2.116636 0.000000 8 H 2.985799 2.740567 0.000000 9 H 3.867115 4.365017 2.420681 0.000000 10 H 3.440024 5.023978 3.762524 2.480462 0.000000 11 H 2.204715 4.304142 4.219453 4.246551 2.454233 12 H 1.087007 2.454233 3.939366 4.950218 4.304142 13 H 3.251525 3.762527 3.065862 1.755248 2.740564 14 H 3.342683 2.480464 1.755248 2.577523 4.365015 11 12 13 14 11 H 0.000000 12 H 2.515022 0.000000 13 H 3.939365 4.219454 0.000000 14 H 4.950218 4.246553 2.420683 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.113489 -1.424671 0.064341 2 6 0 -1.194933 -0.731124 -0.240107 3 6 0 -1.194968 0.731066 0.240107 4 6 0 0.113418 1.424676 -0.064341 5 6 0 1.259776 0.726167 -0.104280 6 6 0 1.259813 -0.726105 0.104280 7 1 0 0.115864 -2.505136 0.185384 8 1 0 -1.358521 -0.761704 -1.330313 9 1 0 -2.036446 1.272114 -0.206170 10 1 0 0.115739 2.505141 -0.185384 11 1 0 2.209339 1.227501 -0.273330 12 1 0 2.209401 -1.227392 0.273329 13 1 0 -1.358559 0.761640 1.330313 14 1 0 -2.036384 -1.272213 0.206169 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0573348 5.0450117 2.6757924 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6382406347 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.36D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\reactant\cyclohexdiene_631G_xs3015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000101 0.000000 -0.000021 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=37452126. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.430962396 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0101 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 -0.000041995 -0.000084968 0.000016368 2 6 0.000050976 0.000000737 -0.000015442 3 6 0.000050563 -0.000001385 0.000015485 4 6 -0.000040722 0.000085418 -0.000016461 5 6 0.000009974 -0.000154533 0.000016622 6 6 0.000010990 0.000154587 -0.000016707 7 1 0.000009996 0.000011270 -0.000017287 8 1 -0.000025947 -0.000003357 0.000018859 9 1 -0.000015657 0.000000955 0.000004478 10 1 0.000010042 -0.000011257 0.000017239 11 1 0.000011750 0.000015468 -0.000002618 12 1 0.000011618 -0.000015506 0.000002626 13 1 -0.000026033 0.000003445 -0.000018728 14 1 -0.000015556 -0.000000874 -0.000004435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154587 RMS 0.000042843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086768 RMS 0.000017103 Search for a local minimum. Step number 12 out of a maximum of 81 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 9 10 11 12 DE= -1.02D-06 DEPred=-1.08D-06 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 1.40D-02 DXNew= 1.4240D+00 4.2141D-02 Trust test= 9.47D-01 RLast= 1.40D-02 DXMaxT set to 8.47D-01 ITU= 1 1 1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00187 0.00915 0.01236 0.01337 0.01669 Eigenvalues --- 0.02352 0.02439 0.03691 0.04088 0.05360 Eigenvalues --- 0.05498 0.08585 0.09160 0.09607 0.11970 Eigenvalues --- 0.15655 0.15957 0.15977 0.15998 0.17489 Eigenvalues --- 0.17828 0.20609 0.21999 0.27315 0.27976 Eigenvalues --- 0.32197 0.32318 0.32492 0.32493 0.34771 Eigenvalues --- 0.34952 0.35034 0.35077 0.35497 0.53712 Eigenvalues --- 0.56249 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-4.90856203D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02106 0.01073 -0.06661 0.03482 Iteration 1 RMS(Cart)= 0.00101423 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85697 0.00000 0.00007 -0.00012 -0.00006 2.85691 R2 2.53790 0.00005 0.00003 0.00005 0.00009 2.53799 R3 2.05456 -0.00002 0.00001 -0.00006 -0.00005 2.05451 R4 2.90834 0.00002 0.00015 0.00005 0.00020 2.90854 R5 2.08406 -0.00001 0.00007 -0.00012 -0.00004 2.08401 R6 2.07007 0.00001 -0.00002 0.00009 0.00007 2.07015 R7 2.85696 0.00000 0.00007 -0.00012 -0.00005 2.85691 R8 2.07007 0.00001 -0.00002 0.00009 0.00007 2.07015 R9 2.08406 -0.00001 0.00007 -0.00012 -0.00004 2.08402 R10 2.53790 0.00005 0.00003 0.00005 0.00009 2.53799 R11 2.05456 -0.00002 0.00001 -0.00006 -0.00005 2.05451 R12 2.77255 -0.00009 -0.00004 -0.00031 -0.00035 2.77221 R13 2.05414 0.00002 0.00001 0.00005 0.00006 2.05420 R14 2.05414 0.00002 0.00001 0.00005 0.00006 2.05420 A1 2.10143 -0.00003 -0.00007 0.00007 0.00000 2.10143 A2 2.07168 0.00002 -0.00002 0.00002 0.00000 2.07168 A3 2.10801 0.00001 0.00009 -0.00009 0.00001 2.10802 A4 1.95307 0.00001 0.00008 0.00037 0.00045 1.95351 A5 1.89096 0.00001 0.00006 0.00005 0.00012 1.89109 A6 1.93494 0.00000 -0.00011 0.00009 -0.00001 1.93493 A7 1.91218 0.00000 0.00019 -0.00015 0.00005 1.91223 A8 1.92000 0.00000 -0.00014 -0.00013 -0.00026 1.91974 A9 1.84948 -0.00001 -0.00010 -0.00027 -0.00038 1.84910 A10 1.95306 0.00001 0.00008 0.00037 0.00045 1.95351 A11 1.92000 0.00000 -0.00014 -0.00013 -0.00026 1.91974 A12 1.91218 0.00000 0.00019 -0.00015 0.00005 1.91223 A13 1.93494 0.00000 -0.00011 0.00010 -0.00001 1.93493 A14 1.89096 0.00001 0.00006 0.00006 0.00012 1.89109 A15 1.84948 -0.00001 -0.00010 -0.00028 -0.00038 1.84910 A16 2.10143 -0.00003 -0.00007 0.00007 0.00000 2.10143 A17 2.07168 0.00002 -0.00002 0.00002 0.00000 2.07168 A18 2.10801 0.00001 0.00009 -0.00009 0.00001 2.10802 A19 2.10671 0.00002 0.00006 0.00015 0.00021 2.10692 A20 2.10644 -0.00002 -0.00008 -0.00011 -0.00019 2.10626 A21 2.06986 0.00000 0.00001 -0.00004 -0.00003 2.06983 A22 2.10671 0.00002 0.00006 0.00015 0.00021 2.10692 A23 2.10644 -0.00002 -0.00008 -0.00011 -0.00019 2.10626 A24 2.06986 0.00000 0.00001 -0.00004 -0.00003 2.06983 D1 -0.52559 0.00000 0.00031 0.00113 0.00145 -0.52414 D2 1.58443 0.00001 0.00066 0.00121 0.00187 1.58630 D3 -2.67622 0.00000 0.00051 0.00096 0.00148 -2.67474 D4 2.68451 0.00000 0.00023 0.00111 0.00134 2.68585 D5 -1.48866 0.00001 0.00058 0.00119 0.00176 -1.48690 D6 0.53388 0.00000 0.00043 0.00094 0.00137 0.53525 D7 0.03374 -0.00001 -0.00033 0.00006 -0.00027 0.03347 D8 -3.08775 0.00000 0.00003 -0.00012 -0.00009 -3.08784 D9 3.10539 -0.00001 -0.00025 0.00009 -0.00016 3.10522 D10 -0.01610 0.00000 0.00012 -0.00010 0.00002 -0.01608 D11 0.73758 0.00000 -0.00024 -0.00163 -0.00188 0.73570 D12 2.89663 0.00001 -0.00043 -0.00134 -0.00177 2.89487 D13 -1.36008 -0.00001 -0.00052 -0.00183 -0.00235 -1.36243 D14 -1.36008 -0.00001 -0.00052 -0.00183 -0.00235 -1.36243 D15 0.79897 0.00000 -0.00070 -0.00154 -0.00224 0.79673 D16 2.82544 -0.00002 -0.00079 -0.00204 -0.00282 2.82261 D17 2.89664 0.00001 -0.00043 -0.00134 -0.00177 2.89487 D18 -1.22750 0.00001 -0.00061 -0.00105 -0.00166 -1.22916 D19 0.79897 0.00000 -0.00070 -0.00154 -0.00224 0.79673 D20 -0.52559 0.00000 0.00031 0.00113 0.00145 -0.52414 D21 2.68451 0.00000 0.00023 0.00111 0.00134 2.68585 D22 -2.67622 0.00000 0.00051 0.00096 0.00148 -2.67474 D23 0.53388 0.00000 0.00043 0.00094 0.00137 0.53525 D24 1.58443 0.00001 0.00066 0.00121 0.00187 1.58630 D25 -1.48866 0.00001 0.00058 0.00119 0.00176 -1.48690 D26 0.03374 -0.00001 -0.00033 0.00006 -0.00027 0.03347 D27 -3.08775 0.00000 0.00003 -0.00012 -0.00009 -3.08784 D28 3.10539 -0.00001 -0.00025 0.00009 -0.00016 3.10522 D29 -0.01610 0.00000 0.00012 -0.00010 0.00002 -0.01608 D30 0.24104 0.00001 0.00035 -0.00073 -0.00038 0.24067 D31 -2.92024 0.00000 -0.00001 -0.00055 -0.00056 -2.92080 D32 -2.92024 0.00000 -0.00001 -0.00055 -0.00056 -2.92080 D33 0.20166 0.00000 -0.00036 -0.00037 -0.00074 0.20092 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.003193 0.001800 NO RMS Displacement 0.001014 0.001200 YES Predicted change in Energy=-1.214706D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116385 -1.394104 0.303019 2 6 0 -1.190128 -0.757278 -0.112975 3 6 0 -1.185061 0.765178 0.112913 4 6 0 0.125647 1.393298 -0.303122 5 6 0 1.269591 0.693985 -0.224844 6 6 0 1.264953 -0.702417 0.224705 7 1 0 0.115492 -2.438882 0.603753 8 1 0 -1.355891 -0.971420 -1.182023 9 1 0 -2.024624 1.225585 -0.419275 10 1 0 0.131696 2.438060 -0.603855 11 1 0 2.220784 1.156696 -0.475402 12 1 0 2.213055 -1.171445 0.475233 13 1 0 -1.349362 0.980417 1.181966 14 1 0 -2.032719 -1.212090 0.419239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511812 0.000000 3 C 2.528319 1.539131 0.000000 4 C 2.852560 2.528320 1.511812 0.000000 5 C 2.443080 2.858129 2.478803 1.343046 0.000000 6 C 1.343046 2.478803 2.858129 2.443080 1.466988 7 H 1.087200 2.246360 3.492616 3.938036 3.439968 8 H 2.133449 1.102813 2.172973 2.925630 3.253140 9 H 3.459537 2.173005 1.095474 2.159927 3.342492 10 H 3.938036 3.492616 2.246361 1.087200 2.116660 11 H 3.397207 3.927974 3.478388 2.115481 1.087037 12 H 2.115481 3.478387 3.927973 3.397206 2.204554 13 H 2.925630 2.172973 1.102813 2.133450 2.986649 14 H 2.159926 1.095474 2.173005 3.459537 3.866939 6 7 8 9 10 6 C 0.000000 7 H 2.116661 0.000000 8 H 2.986648 2.739965 0.000000 9 H 3.866939 4.365203 2.419879 0.000000 10 H 3.439967 5.024255 3.764537 2.480701 0.000000 11 H 2.204555 4.304069 4.221468 4.246338 2.454116 12 H 1.087037 2.454116 3.940035 4.950133 4.304069 13 H 3.253140 3.764536 3.065640 1.755010 2.739965 14 H 3.342492 2.480700 1.755010 2.577874 4.365204 11 12 13 14 11 H 0.000000 12 H 2.514757 0.000000 13 H 3.940036 4.221468 0.000000 14 H 4.950133 4.246337 2.419879 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.113582 -1.424834 0.064226 2 6 0 -1.195032 -0.731365 -0.239428 3 6 0 -1.195023 0.731380 0.239428 4 6 0 0.113599 1.424833 -0.064226 5 6 0 1.259858 0.726064 -0.104081 6 6 0 1.259848 -0.726080 0.104080 7 1 0 0.116152 -2.505317 0.184864 8 1 0 -1.360064 -0.763102 -1.329361 9 1 0 -2.036101 1.272026 -0.208181 10 1 0 0.116184 2.505316 -0.184863 11 1 0 2.209513 1.227447 -0.272657 12 1 0 2.209498 -1.227474 0.272657 13 1 0 -1.360056 0.763119 1.329361 14 1 0 -2.036116 -1.272001 0.208181 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0568187 5.0449054 2.6752294 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6308159048 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.36D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\reactant\cyclohexdiene_631G_xs3015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000074 0.000000 0.000015 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=37452126. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.430962483 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0101 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 -0.000006328 0.000006306 0.000016668 2 6 -0.000000504 -0.000003264 -0.000024103 3 6 -0.000000346 0.000003368 0.000024077 4 6 -0.000006557 -0.000006346 -0.000016659 5 6 -0.000005438 0.000002935 -0.000007329 6 6 -0.000005371 -0.000002926 0.000007353 7 1 0.000006061 -0.000001348 -0.000008313 8 1 0.000001985 -0.000002035 -0.000000073 9 1 0.000004989 0.000000044 0.000002792 10 1 0.000006029 0.000001303 0.000008317 11 1 -0.000000739 0.000003099 0.000002341 12 1 -0.000000765 -0.000003106 -0.000002328 13 1 0.000002027 0.000002023 0.000000065 14 1 0.000004957 -0.000000052 -0.000002807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024103 RMS 0.000007579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008155 RMS 0.000003479 Search for a local minimum. Step number 13 out of a maximum of 81 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 9 10 11 12 13 DE= -8.71D-08 DEPred=-1.21D-07 R= 7.17D-01 Trust test= 7.17D-01 RLast= 8.57D-03 DXMaxT set to 8.47D-01 ITU= 0 1 1 1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00237 0.00915 0.01256 0.01337 0.01669 Eigenvalues --- 0.02352 0.02371 0.03688 0.04264 0.05043 Eigenvalues --- 0.05359 0.08580 0.09164 0.09662 0.11974 Eigenvalues --- 0.15559 0.15874 0.15957 0.15998 0.17225 Eigenvalues --- 0.17829 0.20614 0.21999 0.27100 0.27974 Eigenvalues --- 0.32141 0.32327 0.32492 0.32493 0.34531 Eigenvalues --- 0.34952 0.35033 0.35077 0.35211 0.53714 Eigenvalues --- 0.56348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.67009328D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.74603 0.27396 -0.00771 -0.02361 0.01134 Iteration 1 RMS(Cart)= 0.00031778 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85691 0.00000 0.00004 -0.00004 0.00000 2.85691 R2 2.53799 -0.00001 -0.00001 0.00001 0.00000 2.53799 R3 2.05451 0.00000 0.00001 -0.00002 -0.00001 2.05450 R4 2.90854 0.00001 -0.00001 -0.00002 -0.00003 2.90851 R5 2.08401 0.00000 0.00004 -0.00005 0.00000 2.08401 R6 2.07015 0.00000 -0.00002 0.00001 -0.00001 2.07013 R7 2.85691 0.00000 0.00004 -0.00004 0.00000 2.85691 R8 2.07015 0.00000 -0.00002 0.00001 -0.00001 2.07013 R9 2.08402 0.00000 0.00004 -0.00005 0.00000 2.08401 R10 2.53799 -0.00001 -0.00001 0.00001 0.00000 2.53799 R11 2.05451 0.00000 0.00001 -0.00002 -0.00001 2.05450 R12 2.77221 0.00000 0.00006 -0.00006 0.00000 2.77221 R13 2.05420 0.00000 -0.00001 0.00002 0.00000 2.05421 R14 2.05420 0.00000 -0.00001 0.00002 0.00000 2.05421 A1 2.10143 0.00000 -0.00004 -0.00006 -0.00009 2.10133 A2 2.07168 0.00001 0.00001 0.00008 0.00009 2.07177 A3 2.10802 -0.00001 0.00003 -0.00004 0.00000 2.10801 A4 1.95351 0.00000 -0.00009 -0.00005 -0.00013 1.95338 A5 1.89109 0.00000 -0.00002 0.00006 0.00004 1.89113 A6 1.93493 0.00000 0.00000 0.00001 0.00001 1.93494 A7 1.91223 0.00000 0.00004 -0.00001 0.00004 1.91226 A8 1.91974 0.00000 0.00001 0.00002 0.00003 1.91977 A9 1.84910 0.00000 0.00006 -0.00003 0.00003 1.84913 A10 1.95351 0.00000 -0.00009 -0.00005 -0.00013 1.95338 A11 1.91974 0.00000 0.00001 0.00002 0.00003 1.91977 A12 1.91223 0.00000 0.00004 -0.00001 0.00004 1.91226 A13 1.93493 0.00000 0.00000 0.00001 0.00001 1.93494 A14 1.89109 0.00000 -0.00002 0.00006 0.00004 1.89113 A15 1.84910 0.00000 0.00006 -0.00003 0.00003 1.84913 A16 2.10143 0.00000 -0.00004 -0.00006 -0.00009 2.10133 A17 2.07168 0.00001 0.00001 0.00008 0.00009 2.07177 A18 2.10802 -0.00001 0.00003 -0.00004 0.00000 2.10801 A19 2.10692 0.00000 -0.00003 0.00000 -0.00002 2.10690 A20 2.10626 0.00000 0.00002 -0.00001 0.00000 2.10626 A21 2.06983 0.00000 0.00001 0.00001 0.00002 2.06985 A22 2.10692 0.00000 -0.00003 0.00000 -0.00002 2.10690 A23 2.10626 0.00000 0.00002 -0.00001 0.00000 2.10626 A24 2.06983 0.00000 0.00001 0.00001 0.00002 2.06985 D1 -0.52414 -0.00001 -0.00030 -0.00019 -0.00048 -0.52462 D2 1.58630 0.00000 -0.00031 -0.00019 -0.00050 1.58580 D3 -2.67474 0.00000 -0.00025 -0.00018 -0.00043 -2.67517 D4 2.68585 0.00000 -0.00029 0.00002 -0.00027 2.68558 D5 -1.48690 0.00000 -0.00031 0.00002 -0.00028 -1.48718 D6 0.53525 0.00000 -0.00024 0.00003 -0.00022 0.53503 D7 0.03347 0.00000 -0.00002 -0.00001 -0.00003 0.03343 D8 -3.08784 0.00000 0.00006 0.00004 0.00010 -3.08774 D9 3.10522 0.00000 -0.00002 -0.00022 -0.00025 3.10497 D10 -0.01608 0.00000 0.00005 -0.00017 -0.00012 -0.01620 D11 0.73570 0.00001 0.00044 0.00029 0.00073 0.73643 D12 2.89487 0.00000 0.00038 0.00029 0.00067 2.89553 D13 -1.36243 0.00001 0.00049 0.00025 0.00074 -1.36170 D14 -1.36243 0.00001 0.00049 0.00025 0.00074 -1.36170 D15 0.79673 0.00000 0.00043 0.00024 0.00068 0.79741 D16 2.82261 0.00000 0.00054 0.00021 0.00075 2.82336 D17 2.89487 0.00000 0.00038 0.00029 0.00067 2.89553 D18 -1.22916 0.00000 0.00033 0.00028 0.00061 -1.22855 D19 0.79673 0.00000 0.00043 0.00024 0.00068 0.79741 D20 -0.52414 -0.00001 -0.00030 -0.00019 -0.00048 -0.52462 D21 2.68585 0.00000 -0.00029 0.00002 -0.00027 2.68558 D22 -2.67474 0.00000 -0.00025 -0.00018 -0.00043 -2.67517 D23 0.53525 0.00000 -0.00024 0.00003 -0.00022 0.53503 D24 1.58630 0.00000 -0.00031 -0.00019 -0.00050 1.58580 D25 -1.48690 0.00000 -0.00031 0.00002 -0.00028 -1.48718 D26 0.03347 0.00000 -0.00002 -0.00001 -0.00003 0.03343 D27 -3.08784 0.00000 0.00006 0.00004 0.00010 -3.08774 D28 3.10522 0.00000 -0.00002 -0.00022 -0.00025 3.10497 D29 -0.01608 0.00000 0.00005 -0.00017 -0.00012 -0.01620 D30 0.24067 0.00000 0.00020 0.00013 0.00032 0.24099 D31 -2.92080 0.00000 0.00012 0.00007 0.00019 -2.92060 D32 -2.92080 0.00000 0.00012 0.00007 0.00019 -2.92060 D33 0.20092 0.00000 0.00004 0.00002 0.00006 0.20099 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001067 0.001800 YES RMS Displacement 0.000318 0.001200 YES Predicted change in Energy=-1.543633D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5118 -DE/DX = 0.0 ! ! R2 R(1,6) 1.343 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0872 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5391 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1028 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0955 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5118 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0955 -DE/DX = 0.0 ! ! R9 R(3,13) 1.1028 -DE/DX = 0.0 ! ! R10 R(4,5) 1.343 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0872 -DE/DX = 0.0 ! ! R12 R(5,6) 1.467 -DE/DX = 0.0 ! ! R13 R(5,11) 1.087 -DE/DX = 0.0 ! ! R14 R(6,12) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.403 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.6985 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7805 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.928 -DE/DX = 0.0 ! ! A5 A(1,2,8) 108.3512 -DE/DX = 0.0 ! ! A6 A(1,2,14) 110.8633 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.5627 -DE/DX = 0.0 ! ! A8 A(3,2,14) 109.993 -DE/DX = 0.0 ! ! A9 A(8,2,14) 105.9458 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.928 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.993 -DE/DX = 0.0 ! ! A12 A(2,3,13) 109.5627 -DE/DX = 0.0 ! ! A13 A(4,3,9) 110.8633 -DE/DX = 0.0 ! ! A14 A(4,3,13) 108.3512 -DE/DX = 0.0 ! ! A15 A(9,3,13) 105.9458 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.403 -DE/DX = 0.0 ! ! A17 A(3,4,10) 118.6985 -DE/DX = 0.0 ! ! A18 A(5,4,10) 120.7805 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7175 -DE/DX = 0.0 ! ! A20 A(4,5,11) 120.6798 -DE/DX = 0.0 ! ! A21 A(6,5,11) 118.5928 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.7175 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.6798 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.5928 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -30.031 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 90.888 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -153.2514 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 153.888 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -85.193 -DE/DX = 0.0 ! ! D6 D(7,1,2,14) 30.6675 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 1.9175 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -176.9201 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 177.9161 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) -0.9214 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 42.1527 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 165.8636 -DE/DX = 0.0 ! ! D13 D(1,2,3,13) -78.0617 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -78.0617 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 45.6491 -DE/DX = 0.0 ! ! D16 D(8,2,3,13) 161.7238 -DE/DX = 0.0 ! ! D17 D(14,2,3,4) 165.8636 -DE/DX = 0.0 ! ! D18 D(14,2,3,9) -70.4256 -DE/DX = 0.0 ! ! D19 D(14,2,3,13) 45.6491 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -30.031 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 153.888 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) -153.2514 -DE/DX = 0.0 ! ! D23 D(9,3,4,10) 30.6676 -DE/DX = 0.0 ! ! D24 D(13,3,4,5) 90.8881 -DE/DX = 0.0 ! ! D25 D(13,3,4,10) -85.193 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 1.9174 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) -176.9201 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) 177.9161 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) -0.9214 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 13.7892 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) -167.3494 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) -167.3494 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) 11.512 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116385 -1.394104 0.303019 2 6 0 -1.190128 -0.757278 -0.112975 3 6 0 -1.185061 0.765178 0.112913 4 6 0 0.125647 1.393298 -0.303122 5 6 0 1.269591 0.693985 -0.224844 6 6 0 1.264953 -0.702417 0.224705 7 1 0 0.115492 -2.438882 0.603753 8 1 0 -1.355891 -0.971420 -1.182023 9 1 0 -2.024624 1.225585 -0.419275 10 1 0 0.131696 2.438060 -0.603855 11 1 0 2.220784 1.156696 -0.475402 12 1 0 2.213055 -1.171445 0.475233 13 1 0 -1.349362 0.980417 1.181966 14 1 0 -2.032719 -1.212090 0.419239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511812 0.000000 3 C 2.528319 1.539131 0.000000 4 C 2.852560 2.528320 1.511812 0.000000 5 C 2.443080 2.858129 2.478803 1.343046 0.000000 6 C 1.343046 2.478803 2.858129 2.443080 1.466988 7 H 1.087200 2.246360 3.492616 3.938036 3.439968 8 H 2.133449 1.102813 2.172973 2.925630 3.253140 9 H 3.459537 2.173005 1.095474 2.159927 3.342492 10 H 3.938036 3.492616 2.246361 1.087200 2.116660 11 H 3.397207 3.927974 3.478388 2.115481 1.087037 12 H 2.115481 3.478387 3.927973 3.397206 2.204554 13 H 2.925630 2.172973 1.102813 2.133450 2.986649 14 H 2.159926 1.095474 2.173005 3.459537 3.866939 6 7 8 9 10 6 C 0.000000 7 H 2.116661 0.000000 8 H 2.986648 2.739965 0.000000 9 H 3.866939 4.365203 2.419879 0.000000 10 H 3.439967 5.024255 3.764537 2.480701 0.000000 11 H 2.204555 4.304069 4.221468 4.246338 2.454116 12 H 1.087037 2.454116 3.940035 4.950133 4.304069 13 H 3.253140 3.764536 3.065640 1.755010 2.739965 14 H 3.342492 2.480700 1.755010 2.577874 4.365204 11 12 13 14 11 H 0.000000 12 H 2.514757 0.000000 13 H 3.940036 4.221468 0.000000 14 H 4.950133 4.246337 2.419879 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.113582 -1.424834 0.064226 2 6 0 -1.195032 -0.731365 -0.239428 3 6 0 -1.195023 0.731380 0.239428 4 6 0 0.113599 1.424833 -0.064226 5 6 0 1.259858 0.726064 -0.104081 6 6 0 1.259848 -0.726080 0.104080 7 1 0 0.116152 -2.505317 0.184864 8 1 0 -1.360064 -0.763102 -1.329361 9 1 0 -2.036101 1.272026 -0.208181 10 1 0 0.116184 2.505316 -0.184863 11 1 0 2.209513 1.227447 -0.272657 12 1 0 2.209498 -1.227474 0.272657 13 1 0 -1.360056 0.763119 1.329361 14 1 0 -2.036116 -1.272001 0.208181 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0568187 5.0449054 2.6752294 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18522 -10.18501 -10.18152 -10.18152 -10.17889 Alpha occ. eigenvalues -- -10.17857 -0.83076 -0.73502 -0.73463 -0.61266 Alpha occ. eigenvalues -- -0.58213 -0.49984 -0.48211 -0.43683 -0.41470 Alpha occ. eigenvalues -- -0.40891 -0.38549 -0.36432 -0.32782 -0.31277 Alpha occ. eigenvalues -- -0.29979 -0.20597 Alpha virt. eigenvalues -- -0.01786 0.08652 0.09781 0.13998 0.14110 Alpha virt. eigenvalues -- 0.15356 0.16849 0.17366 0.19481 0.21192 Alpha virt. eigenvalues -- 0.23340 0.25562 0.26911 0.34028 0.40654 Alpha virt. eigenvalues -- 0.47912 0.48109 0.52931 0.55091 0.57775 Alpha virt. eigenvalues -- 0.58453 0.59690 0.60725 0.63625 0.63947 Alpha virt. eigenvalues -- 0.64086 0.65976 0.71862 0.72743 0.76035 Alpha virt. eigenvalues -- 0.81955 0.83004 0.83473 0.84809 0.85552 Alpha virt. eigenvalues -- 0.89224 0.89379 0.92911 0.92919 0.96013 Alpha virt. eigenvalues -- 1.05035 1.05046 1.06343 1.16375 1.24380 Alpha virt. eigenvalues -- 1.31172 1.33497 1.37062 1.40885 1.43129 Alpha virt. eigenvalues -- 1.48118 1.52348 1.65276 1.69651 1.77015 Alpha virt. eigenvalues -- 1.80180 1.83312 1.86672 1.87795 1.88015 Alpha virt. eigenvalues -- 1.90213 1.95492 1.99588 2.02493 2.03022 Alpha virt. eigenvalues -- 2.09179 2.12280 2.17140 2.18193 2.24933 Alpha virt. eigenvalues -- 2.32217 2.33288 2.34750 2.37995 2.39128 Alpha virt. eigenvalues -- 2.44510 2.45562 2.46531 2.47869 2.49276 Alpha virt. eigenvalues -- 2.53060 2.56227 2.59541 2.63507 2.66719 Alpha virt. eigenvalues -- 2.67303 2.70335 2.81984 2.83174 2.88519 Alpha virt. eigenvalues -- 2.89206 3.01492 3.02784 3.25001 3.26115 Alpha virt. eigenvalues -- 3.27036 3.27707 3.31624 3.43021 3.48083 Alpha virt. eigenvalues -- 3.52697 3.76958 4.15468 4.22625 4.31367 Alpha virt. eigenvalues -- 4.51364 4.52838 4.76391 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.900196 0.372379 -0.028932 -0.040282 -0.037085 0.657492 2 C 0.372379 4.928639 0.373193 -0.028932 -0.026224 -0.040192 3 C -0.028932 0.373193 4.928640 0.372379 -0.040192 -0.026224 4 C -0.040282 -0.028932 0.372379 4.900196 0.657491 -0.037085 5 C -0.037085 -0.026224 -0.040192 0.657491 4.783963 0.436873 6 C 0.657492 -0.040192 -0.026224 -0.037085 0.436873 4.783963 7 H 0.370956 -0.050087 0.003737 0.000342 0.005022 -0.033906 8 H -0.042278 0.369900 -0.036825 0.001482 0.003677 -0.007250 9 H 0.003845 -0.032691 0.372803 -0.029552 0.003415 0.000812 10 H 0.000342 0.003737 -0.050087 0.370956 -0.033906 0.005022 11 H 0.005887 -0.000062 0.006356 -0.048315 0.371802 -0.046374 12 H -0.048315 0.006356 -0.000062 0.005887 -0.046374 0.371802 13 H 0.001482 -0.036825 0.369900 -0.042278 -0.007250 0.003677 14 H -0.029553 0.372803 -0.032691 0.003845 0.000812 0.003415 7 8 9 10 11 12 1 C 0.370956 -0.042278 0.003845 0.000342 0.005887 -0.048315 2 C -0.050087 0.369900 -0.032691 0.003737 -0.000062 0.006356 3 C 0.003737 -0.036825 0.372803 -0.050087 0.006356 -0.000062 4 C 0.000342 0.001482 -0.029552 0.370956 -0.048315 0.005887 5 C 0.005022 0.003677 0.003415 -0.033906 0.371802 -0.046374 6 C -0.033906 -0.007250 0.000812 0.005022 -0.046374 0.371802 7 H 0.633089 0.002489 -0.000151 0.000013 -0.000175 -0.008748 8 H 0.002489 0.636619 -0.007842 0.000055 0.000007 -0.000177 9 H -0.000151 -0.007842 0.634355 -0.004963 -0.000155 0.000009 10 H 0.000013 0.000055 -0.004963 0.633089 -0.008748 -0.000175 11 H -0.000175 0.000007 -0.000155 -0.008748 0.646990 -0.005577 12 H -0.008748 -0.000177 0.000009 -0.000175 -0.005577 0.646990 13 H 0.000055 0.006898 -0.037961 0.002489 -0.000177 0.000007 14 H -0.004964 -0.037961 -0.000017 -0.000151 0.000009 -0.000155 13 14 1 C 0.001482 -0.029553 2 C -0.036825 0.372803 3 C 0.369900 -0.032691 4 C -0.042278 0.003845 5 C -0.007250 0.000812 6 C 0.003677 0.003415 7 H 0.000055 -0.004964 8 H 0.006898 -0.037961 9 H -0.037961 -0.000017 10 H 0.002489 -0.000151 11 H -0.000177 0.000009 12 H 0.000007 -0.000155 13 H 0.636619 -0.007842 14 H -0.007842 0.634355 Mulliken charges: 1 1 C -0.086136 2 C -0.211996 3 C -0.211996 4 C -0.086136 5 C -0.072026 6 C -0.072026 7 H 0.082326 8 H 0.111207 9 H 0.098094 10 H 0.082326 11 H 0.078531 12 H 0.078531 13 H 0.111207 14 H 0.098094 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003810 2 C -0.002695 3 C -0.002695 4 C -0.003810 5 C 0.006505 6 C 0.006505 Electronic spatial extent (au): = 508.0183 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3940 Y= 0.0000 Z= 0.0000 Tot= 0.3940 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2659 YY= -34.6054 ZZ= -38.5260 XY= 0.0000 XZ= 0.0000 YZ= -0.3786 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5332 YY= 1.1937 ZZ= -2.7269 XY= 0.0000 XZ= 0.0000 YZ= -0.3786 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.6057 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2399 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.6356 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6884 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.1429 YYYY= -295.9949 ZZZZ= -60.8641 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0001 YYYZ= -4.0580 ZZZX= 0.0000 ZZZY= 1.8882 XXYY= -102.1764 XXZZ= -65.2879 YYZZ= -67.1204 XXYZ= -2.9372 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.186308159048D+02 E-N=-9.770916717906D+02 KE= 2.310926284213D+02 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RB3LYP|6-31G(d,p)|C6H8|XS3015|26-J an-2018|0||# opt=noeigen freq b3lyp/6-31g(d,p) geom=connectivity integ ral=grid=ultrafine||Title Card Required||0,1|C,0.11638496,-1.394103596 8,0.303018978|C,-1.1901283777,-0.7572784698,-0.1129749474|C,-1.1850608 701,0.7651779013,0.1129127872|C,0.1256473789,1.3932978182,-0.303121980 4|C,1.2695913396,0.693985205,-0.2248441953|C,1.2649533876,-0.702416701 9,0.2247046257|H,0.1154919757,-2.4388823357,0.6037525385|H,-1.35589065 7,-0.9714195514,-1.1820228835|H,-2.024623516,1.2255848991,-0.419275401 2|H,0.1316955873,2.4380595168,-0.6038552771|H,2.2207843335,1.156695687 ,-0.4754021779|H,2.2130550501,-1.171444818,0.4752326239|H,-1.349361854 9,0.9804168668,1.181965837|H,-2.0327185372,-1.2120904707,0.4192394426| |Version=EM64W-G09RevD.01|State=1-A|HF=-233.4309625|RMSD=2.277e-009|RM SF=7.579e-006|Dipole=-0.1549935,0.0005155,0.0000024|Quadrupole=1.13988 42,0.7115847,-1.8514689,-0.0014353,-0.0025394,-0.7490469|PG=C01 [X(C6H 8)]||@ THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 9 minutes 27.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 14:20:37 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\reactant\cyclohexdiene_631G_xs3015.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.11638496,-1.3941035968,0.303018978 C,0,-1.1901283777,-0.7572784698,-0.1129749474 C,0,-1.1850608701,0.7651779013,0.1129127872 C,0,0.1256473789,1.3932978182,-0.3031219804 C,0,1.2695913396,0.693985205,-0.2248441953 C,0,1.2649533876,-0.7024167019,0.2247046257 H,0,0.1154919757,-2.4388823357,0.6037525385 H,0,-1.355890657,-0.9714195514,-1.1820228835 H,0,-2.024623516,1.2255848991,-0.4192754012 H,0,0.1316955873,2.4380595168,-0.6038552771 H,0,2.2207843335,1.156695687,-0.4754021779 H,0,2.2130550501,-1.171444818,0.4752326239 H,0,-1.3493618549,0.9804168668,1.181965837 H,0,-2.0327185372,-1.2120904707,0.4192394426 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5118 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.343 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0872 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5391 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1028 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0955 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5118 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0955 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.1028 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.343 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0872 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.467 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.087 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.403 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.6985 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.7805 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 111.928 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 108.3512 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 110.8633 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 109.5627 calculate D2E/DX2 analytically ! ! A8 A(3,2,14) 109.993 calculate D2E/DX2 analytically ! ! A9 A(8,2,14) 105.9458 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 111.928 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 109.993 calculate D2E/DX2 analytically ! ! A12 A(2,3,13) 109.5627 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 110.8633 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 108.3512 calculate D2E/DX2 analytically ! ! A15 A(9,3,13) 105.9458 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 120.403 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 118.6985 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 120.7805 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.7175 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 120.6798 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 118.5928 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.7175 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.6798 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 118.5928 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -30.031 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 90.888 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -153.2514 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 153.888 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -85.193 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,14) 30.6675 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 1.9175 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) -176.9201 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 177.9161 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) -0.9214 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 42.1527 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 165.8636 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,13) -78.0617 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -78.0617 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 45.6491 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,13) 161.7238 calculate D2E/DX2 analytically ! ! D17 D(14,2,3,4) 165.8636 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,9) -70.4256 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,13) 45.6491 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -30.031 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) 153.888 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,5) -153.2514 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,10) 30.6676 calculate D2E/DX2 analytically ! ! D24 D(13,3,4,5) 90.8881 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,10) -85.193 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) 1.9174 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) -176.9201 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,6) 177.9161 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,11) -0.9214 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) 13.7892 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,12) -167.3494 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,1) -167.3494 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,12) 11.512 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116385 -1.394104 0.303019 2 6 0 -1.190128 -0.757278 -0.112975 3 6 0 -1.185061 0.765178 0.112913 4 6 0 0.125647 1.393298 -0.303122 5 6 0 1.269591 0.693985 -0.224844 6 6 0 1.264953 -0.702417 0.224705 7 1 0 0.115492 -2.438882 0.603753 8 1 0 -1.355891 -0.971420 -1.182023 9 1 0 -2.024624 1.225585 -0.419275 10 1 0 0.131696 2.438060 -0.603855 11 1 0 2.220784 1.156696 -0.475402 12 1 0 2.213055 -1.171445 0.475233 13 1 0 -1.349362 0.980417 1.181966 14 1 0 -2.032719 -1.212090 0.419239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511812 0.000000 3 C 2.528319 1.539131 0.000000 4 C 2.852560 2.528320 1.511812 0.000000 5 C 2.443080 2.858129 2.478803 1.343046 0.000000 6 C 1.343046 2.478803 2.858129 2.443080 1.466988 7 H 1.087200 2.246360 3.492616 3.938036 3.439968 8 H 2.133449 1.102813 2.172973 2.925630 3.253140 9 H 3.459537 2.173005 1.095474 2.159927 3.342492 10 H 3.938036 3.492616 2.246361 1.087200 2.116660 11 H 3.397207 3.927974 3.478388 2.115481 1.087037 12 H 2.115481 3.478387 3.927973 3.397206 2.204554 13 H 2.925630 2.172973 1.102813 2.133450 2.986649 14 H 2.159926 1.095474 2.173005 3.459537 3.866939 6 7 8 9 10 6 C 0.000000 7 H 2.116661 0.000000 8 H 2.986648 2.739965 0.000000 9 H 3.866939 4.365203 2.419879 0.000000 10 H 3.439967 5.024255 3.764537 2.480701 0.000000 11 H 2.204555 4.304069 4.221468 4.246338 2.454116 12 H 1.087037 2.454116 3.940035 4.950133 4.304069 13 H 3.253140 3.764536 3.065640 1.755010 2.739965 14 H 3.342492 2.480700 1.755010 2.577874 4.365204 11 12 13 14 11 H 0.000000 12 H 2.514757 0.000000 13 H 3.940036 4.221468 0.000000 14 H 4.950133 4.246337 2.419879 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.113582 -1.424834 0.064226 2 6 0 -1.195032 -0.731365 -0.239428 3 6 0 -1.195023 0.731380 0.239428 4 6 0 0.113599 1.424833 -0.064226 5 6 0 1.259858 0.726064 -0.104081 6 6 0 1.259848 -0.726080 0.104080 7 1 0 0.116152 -2.505317 0.184864 8 1 0 -1.360064 -0.763102 -1.329361 9 1 0 -2.036101 1.272026 -0.208181 10 1 0 0.116184 2.505316 -0.184863 11 1 0 2.209513 1.227447 -0.272657 12 1 0 2.209498 -1.227474 0.272657 13 1 0 -1.360056 0.763119 1.329361 14 1 0 -2.036116 -1.272001 0.208181 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0568187 5.0449054 2.6752294 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6308159048 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.36D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\reactant\cyclohexdiene_631G_xs3015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=37452126. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.430962483 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 130 NBasis= 130 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 130 NOA= 22 NOB= 22 NVA= 108 NVB= 108 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=37386520. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.28D-15 2.22D-09 XBig12= 7.76D+01 6.79D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.28D-15 2.22D-09 XBig12= 1.20D+01 9.33D-01. 42 vectors produced by pass 2 Test12= 5.28D-15 2.22D-09 XBig12= 1.05D-01 8.97D-02. 42 vectors produced by pass 3 Test12= 5.28D-15 2.22D-09 XBig12= 2.03D-04 2.92D-03. 42 vectors produced by pass 4 Test12= 5.28D-15 2.22D-09 XBig12= 1.87D-07 6.93D-05. 22 vectors produced by pass 5 Test12= 5.28D-15 2.22D-09 XBig12= 1.34D-10 1.78D-06. 3 vectors produced by pass 6 Test12= 5.28D-15 2.22D-09 XBig12= 1.24D-13 6.17D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 235 with 45 vectors. Isotropic polarizability for W= 0.000000 58.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18522 -10.18501 -10.18152 -10.18152 -10.17889 Alpha occ. eigenvalues -- -10.17857 -0.83076 -0.73502 -0.73463 -0.61266 Alpha occ. eigenvalues -- -0.58213 -0.49984 -0.48211 -0.43683 -0.41470 Alpha occ. eigenvalues -- -0.40891 -0.38549 -0.36432 -0.32782 -0.31277 Alpha occ. eigenvalues -- -0.29979 -0.20597 Alpha virt. eigenvalues -- -0.01786 0.08652 0.09781 0.13998 0.14110 Alpha virt. eigenvalues -- 0.15356 0.16849 0.17366 0.19481 0.21192 Alpha virt. eigenvalues -- 0.23340 0.25562 0.26911 0.34028 0.40654 Alpha virt. eigenvalues -- 0.47912 0.48109 0.52931 0.55091 0.57775 Alpha virt. eigenvalues -- 0.58453 0.59690 0.60725 0.63625 0.63947 Alpha virt. eigenvalues -- 0.64086 0.65976 0.71862 0.72743 0.76035 Alpha virt. eigenvalues -- 0.81955 0.83004 0.83473 0.84809 0.85552 Alpha virt. eigenvalues -- 0.89224 0.89379 0.92911 0.92919 0.96013 Alpha virt. eigenvalues -- 1.05035 1.05046 1.06343 1.16375 1.24380 Alpha virt. eigenvalues -- 1.31172 1.33497 1.37062 1.40885 1.43129 Alpha virt. eigenvalues -- 1.48118 1.52348 1.65276 1.69651 1.77015 Alpha virt. eigenvalues -- 1.80180 1.83312 1.86672 1.87795 1.88015 Alpha virt. eigenvalues -- 1.90213 1.95492 1.99588 2.02493 2.03022 Alpha virt. eigenvalues -- 2.09179 2.12280 2.17140 2.18193 2.24933 Alpha virt. eigenvalues -- 2.32217 2.33288 2.34750 2.37995 2.39128 Alpha virt. eigenvalues -- 2.44510 2.45562 2.46531 2.47869 2.49276 Alpha virt. eigenvalues -- 2.53060 2.56227 2.59541 2.63507 2.66719 Alpha virt. eigenvalues -- 2.67303 2.70335 2.81984 2.83174 2.88519 Alpha virt. eigenvalues -- 2.89206 3.01492 3.02784 3.25001 3.26115 Alpha virt. eigenvalues -- 3.27036 3.27707 3.31624 3.43021 3.48083 Alpha virt. eigenvalues -- 3.52697 3.76958 4.15468 4.22625 4.31367 Alpha virt. eigenvalues -- 4.51364 4.52838 4.76391 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.900196 0.372379 -0.028932 -0.040282 -0.037085 0.657491 2 C 0.372379 4.928639 0.373194 -0.028932 -0.026224 -0.040192 3 C -0.028932 0.373194 4.928639 0.372379 -0.040192 -0.026224 4 C -0.040282 -0.028932 0.372379 4.900196 0.657491 -0.037085 5 C -0.037085 -0.026224 -0.040192 0.657491 4.783963 0.436873 6 C 0.657491 -0.040192 -0.026224 -0.037085 0.436873 4.783963 7 H 0.370956 -0.050087 0.003737 0.000342 0.005022 -0.033906 8 H -0.042278 0.369900 -0.036825 0.001482 0.003677 -0.007250 9 H 0.003845 -0.032691 0.372803 -0.029552 0.003415 0.000812 10 H 0.000342 0.003737 -0.050087 0.370956 -0.033906 0.005022 11 H 0.005887 -0.000062 0.006356 -0.048315 0.371802 -0.046374 12 H -0.048315 0.006356 -0.000062 0.005887 -0.046374 0.371802 13 H 0.001482 -0.036825 0.369900 -0.042278 -0.007250 0.003677 14 H -0.029553 0.372803 -0.032691 0.003845 0.000812 0.003415 7 8 9 10 11 12 1 C 0.370956 -0.042278 0.003845 0.000342 0.005887 -0.048315 2 C -0.050087 0.369900 -0.032691 0.003737 -0.000062 0.006356 3 C 0.003737 -0.036825 0.372803 -0.050087 0.006356 -0.000062 4 C 0.000342 0.001482 -0.029552 0.370956 -0.048315 0.005887 5 C 0.005022 0.003677 0.003415 -0.033906 0.371802 -0.046374 6 C -0.033906 -0.007250 0.000812 0.005022 -0.046374 0.371802 7 H 0.633089 0.002489 -0.000151 0.000013 -0.000175 -0.008748 8 H 0.002489 0.636619 -0.007842 0.000055 0.000007 -0.000177 9 H -0.000151 -0.007842 0.634355 -0.004963 -0.000155 0.000009 10 H 0.000013 0.000055 -0.004963 0.633089 -0.008748 -0.000175 11 H -0.000175 0.000007 -0.000155 -0.008748 0.646990 -0.005577 12 H -0.008748 -0.000177 0.000009 -0.000175 -0.005577 0.646990 13 H 0.000055 0.006898 -0.037961 0.002489 -0.000177 0.000007 14 H -0.004964 -0.037961 -0.000017 -0.000151 0.000009 -0.000155 13 14 1 C 0.001482 -0.029553 2 C -0.036825 0.372803 3 C 0.369900 -0.032691 4 C -0.042278 0.003845 5 C -0.007250 0.000812 6 C 0.003677 0.003415 7 H 0.000055 -0.004964 8 H 0.006898 -0.037961 9 H -0.037961 -0.000017 10 H 0.002489 -0.000151 11 H -0.000177 0.000009 12 H 0.000007 -0.000155 13 H 0.636619 -0.007842 14 H -0.007842 0.634355 Mulliken charges: 1 1 C -0.086136 2 C -0.211996 3 C -0.211996 4 C -0.086136 5 C -0.072026 6 C -0.072026 7 H 0.082326 8 H 0.111207 9 H 0.098094 10 H 0.082326 11 H 0.078531 12 H 0.078531 13 H 0.111207 14 H 0.098094 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003810 2 C -0.002695 3 C -0.002695 4 C -0.003810 5 C 0.006505 6 C 0.006505 APT charges: 1 1 C -0.030779 2 C 0.100443 3 C 0.100443 4 C -0.030779 5 C -0.000895 6 C -0.000895 7 H -0.000682 8 H -0.041716 9 H -0.029305 10 H -0.000682 11 H 0.002933 12 H 0.002933 13 H -0.041716 14 H -0.029305 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031461 2 C 0.029423 3 C 0.029423 4 C -0.031461 5 C 0.002039 6 C 0.002039 Electronic spatial extent (au): = 508.0183 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3940 Y= 0.0000 Z= 0.0000 Tot= 0.3940 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2659 YY= -34.6054 ZZ= -38.5260 XY= 0.0000 XZ= 0.0000 YZ= -0.3786 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5332 YY= 1.1937 ZZ= -2.7269 XY= 0.0000 XZ= 0.0000 YZ= -0.3786 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.6058 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2399 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.6356 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6884 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.1428 YYYY= -295.9948 ZZZZ= -60.8641 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0001 YYYZ= -4.0580 ZZZX= 0.0000 ZZZY= 1.8882 XXYY= -102.1764 XXZZ= -65.2879 YYZZ= -67.1204 XXYZ= -2.9372 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.186308159048D+02 E-N=-9.770916737280D+02 KE= 2.310926289749D+02 Exact polarizability: 69.795 0.000 69.796 0.000 -1.556 35.243 Approx polarizability: 106.321 0.000 106.646 0.000 -2.374 52.206 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.4294 -7.9854 -4.4747 -0.0011 -0.0010 -0.0002 Low frequencies --- 188.6751 300.4769 480.0268 Diagonal vibrational polarizability: 0.9986264 1.1348546 3.8302581 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 188.6751 300.4765 480.0267 Red. masses -- 1.7760 2.2021 2.7147 Frc consts -- 0.0372 0.1171 0.3686 IR Inten -- 0.5525 0.7558 5.0681 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.05 0.00 0.00 0.18 0.09 -0.05 -0.05 2 6 -0.04 -0.05 0.14 0.05 0.01 -0.04 0.13 0.13 0.07 3 6 -0.04 0.05 -0.14 -0.05 0.01 -0.04 -0.13 0.13 0.07 4 6 0.02 0.01 0.05 0.00 0.00 0.18 -0.09 -0.05 -0.05 5 6 0.02 0.01 0.09 -0.02 -0.03 -0.13 -0.11 -0.10 0.04 6 6 0.02 -0.01 -0.09 0.02 -0.03 -0.13 0.11 -0.10 0.04 7 1 0.06 -0.02 -0.17 -0.05 0.03 0.45 -0.04 -0.08 -0.34 8 1 -0.29 -0.28 0.18 0.34 0.08 -0.09 0.31 0.33 0.03 9 1 0.07 0.00 -0.41 0.07 0.00 -0.29 -0.09 0.00 -0.19 10 1 0.06 0.02 0.17 0.05 0.03 0.45 0.04 -0.08 -0.34 11 1 0.04 0.04 0.24 -0.04 0.01 -0.13 -0.17 -0.06 -0.15 12 1 0.04 -0.04 -0.24 0.04 0.01 -0.13 0.17 -0.06 -0.15 13 1 -0.29 0.28 -0.18 -0.34 0.08 -0.09 -0.31 0.33 0.03 14 1 0.07 0.00 0.41 -0.07 0.00 -0.29 0.09 0.00 -0.19 4 5 6 A A A Frequencies -- 519.4662 572.1770 674.3853 Red. masses -- 2.1478 5.4097 1.2852 Frc consts -- 0.3415 1.0435 0.3444 IR Inten -- 0.2297 0.1713 49.2628 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.15 0.00 0.34 0.01 -0.04 0.01 0.06 2 6 -0.01 -0.02 -0.01 -0.19 0.06 -0.03 -0.02 -0.04 0.01 3 6 -0.01 0.02 0.01 -0.19 -0.06 0.03 0.02 -0.04 0.01 4 6 0.03 0.00 0.15 0.00 -0.34 -0.01 0.04 0.01 0.06 5 6 0.00 -0.02 -0.17 0.21 -0.03 0.03 0.05 0.04 0.02 6 6 0.00 0.02 0.17 0.21 0.03 -0.03 -0.05 0.04 0.02 7 1 0.01 0.01 0.02 -0.07 0.36 0.19 0.10 -0.05 -0.45 8 1 -0.31 -0.07 0.04 -0.18 0.07 -0.03 0.19 -0.01 -0.03 9 1 0.13 0.05 -0.23 -0.03 0.20 0.03 0.13 -0.01 -0.16 10 1 0.01 -0.01 -0.02 -0.07 -0.36 -0.19 -0.10 -0.05 -0.45 11 1 -0.04 -0.08 -0.52 0.06 0.22 -0.05 0.03 -0.07 -0.43 12 1 -0.04 0.08 0.52 0.06 -0.22 0.05 -0.03 -0.07 -0.43 13 1 -0.31 0.07 -0.04 -0.18 -0.07 0.03 -0.19 -0.01 -0.03 14 1 0.13 -0.05 0.23 -0.03 -0.20 -0.03 -0.13 -0.01 -0.16 7 8 9 A A A Frequencies -- 761.7545 781.7668 856.6578 Red. masses -- 1.6507 1.4971 3.3220 Frc consts -- 0.5644 0.5391 1.4364 IR Inten -- 8.4209 0.7288 0.5896 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.08 0.01 -0.05 -0.03 -0.10 0.13 -0.03 2 6 -0.01 -0.03 0.09 0.00 -0.01 -0.03 0.20 0.16 0.06 3 6 0.01 -0.03 0.09 0.00 0.01 0.03 0.20 -0.16 -0.06 4 6 0.02 -0.05 -0.08 0.01 0.05 0.03 -0.10 -0.13 0.03 5 6 0.09 0.06 -0.02 0.01 0.04 0.12 -0.08 -0.02 0.04 6 6 -0.09 0.06 -0.02 0.01 -0.04 -0.12 -0.08 0.02 -0.04 7 1 0.06 -0.02 0.16 -0.07 0.02 0.62 -0.31 0.15 0.06 8 1 0.22 0.42 0.03 -0.11 0.00 -0.01 -0.05 0.04 0.10 9 1 0.13 -0.16 -0.31 0.03 0.01 -0.04 0.25 -0.29 -0.30 10 1 -0.06 -0.02 0.16 -0.07 -0.02 -0.62 -0.31 -0.15 -0.06 11 1 0.13 0.06 0.24 -0.02 -0.03 -0.26 -0.14 0.05 -0.05 12 1 -0.13 0.06 0.24 -0.02 0.03 0.26 -0.14 -0.05 0.05 13 1 -0.22 0.42 0.03 -0.11 0.00 0.01 -0.05 -0.04 -0.10 14 1 -0.13 -0.16 -0.31 0.03 -0.01 0.04 0.25 0.29 0.30 10 11 12 A A A Frequencies -- 935.4062 969.2612 974.0026 Red. masses -- 2.2537 2.7471 1.3336 Frc consts -- 1.1618 1.5206 0.7454 IR Inten -- 5.5506 0.6727 2.2052 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.14 -0.03 -0.05 -0.09 0.00 0.01 0.04 -0.07 2 6 0.15 -0.05 0.03 -0.03 0.08 0.04 -0.03 -0.02 0.00 3 6 -0.15 -0.05 0.03 -0.03 -0.08 -0.04 0.03 -0.02 0.00 4 6 0.08 0.14 -0.03 -0.05 0.09 0.00 -0.01 0.04 -0.07 5 6 0.05 -0.04 -0.01 0.12 0.20 -0.06 -0.03 -0.01 0.08 6 6 -0.05 -0.04 -0.01 0.12 -0.20 0.06 0.03 -0.01 0.08 7 1 -0.23 0.15 -0.04 -0.42 -0.11 -0.11 -0.06 0.09 0.43 8 1 0.14 -0.16 0.03 -0.05 0.12 0.04 -0.02 0.09 -0.01 9 1 -0.33 -0.34 0.04 -0.11 -0.19 -0.02 0.02 -0.08 -0.05 10 1 0.23 0.15 -0.04 -0.42 0.11 0.11 0.06 0.09 0.43 11 1 0.18 -0.24 0.07 0.04 0.38 -0.05 -0.07 -0.12 -0.50 12 1 -0.18 -0.24 0.07 0.04 -0.38 0.05 0.07 -0.12 -0.50 13 1 -0.14 -0.16 0.03 -0.05 -0.12 -0.04 0.02 0.09 -0.01 14 1 0.33 -0.34 0.04 -0.11 0.19 0.02 -0.02 -0.08 -0.05 13 14 15 A A A Frequencies -- 990.5850 1009.9607 1045.8452 Red. masses -- 1.2496 3.1870 2.0082 Frc consts -- 0.7225 1.9153 1.2941 IR Inten -- 0.0306 2.6039 1.2048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.05 0.01 -0.17 -0.01 0.01 0.02 -0.11 2 6 0.00 -0.02 0.01 0.16 0.09 -0.03 -0.02 0.00 0.18 3 6 0.00 0.02 -0.01 -0.16 0.09 -0.03 -0.02 0.00 -0.18 4 6 -0.02 -0.01 -0.05 -0.01 -0.17 -0.01 0.01 -0.02 0.11 5 6 0.01 0.02 0.08 0.16 0.09 0.02 -0.01 -0.02 -0.01 6 6 0.01 -0.02 -0.08 -0.16 0.09 0.02 -0.01 0.02 0.01 7 1 0.04 -0.04 -0.39 0.00 -0.14 0.23 0.01 0.05 0.16 8 1 0.07 -0.04 0.00 -0.09 -0.19 0.02 0.48 0.11 0.09 9 1 -0.01 0.03 0.03 -0.25 0.18 0.25 -0.27 -0.01 0.29 10 1 0.04 0.04 0.39 0.00 -0.14 0.23 0.01 -0.05 -0.16 11 1 -0.07 -0.05 -0.57 0.13 0.03 -0.33 -0.04 0.00 -0.12 12 1 -0.07 0.05 0.57 -0.13 0.03 -0.33 -0.04 0.00 0.12 13 1 0.07 0.04 0.00 0.09 -0.19 0.02 0.48 -0.11 -0.09 14 1 -0.01 -0.03 -0.03 0.25 0.18 0.25 -0.27 0.01 -0.29 16 17 18 A A A Frequencies -- 1073.8031 1176.9390 1191.7638 Red. masses -- 1.6882 1.0336 1.1394 Frc consts -- 1.1469 0.8436 0.9535 IR Inten -- 2.0788 0.0229 4.2550 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.03 0.00 0.01 0.00 0.00 0.00 0.06 2 6 -0.06 0.13 0.02 0.01 -0.02 -0.02 0.01 -0.01 -0.05 3 6 -0.06 -0.13 -0.02 0.01 0.02 0.02 -0.01 -0.01 -0.05 4 6 0.05 0.04 -0.03 0.00 -0.01 0.00 0.00 0.00 0.06 5 6 0.01 -0.06 0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 6 6 0.01 0.06 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 7 1 0.17 -0.05 -0.04 0.42 0.02 0.04 0.11 -0.01 -0.08 8 1 -0.19 0.26 0.04 -0.05 0.01 -0.01 -0.38 0.48 0.00 9 1 -0.19 -0.38 -0.08 -0.16 -0.30 -0.04 -0.20 -0.23 0.05 10 1 0.17 0.05 0.04 0.42 -0.02 -0.04 -0.11 -0.01 -0.08 11 1 0.15 -0.34 -0.05 -0.22 0.39 -0.03 0.03 -0.06 -0.05 12 1 0.15 0.34 0.05 -0.22 -0.39 0.03 -0.03 -0.06 -0.05 13 1 -0.19 -0.26 -0.04 -0.05 -0.01 0.01 0.38 0.48 0.00 14 1 -0.19 0.38 0.08 -0.16 0.30 0.04 0.20 -0.23 0.05 19 20 21 A A A Frequencies -- 1207.8829 1273.3532 1360.0507 Red. masses -- 1.0982 1.2086 1.2920 Frc consts -- 0.9440 1.1546 1.4081 IR Inten -- 0.7593 4.9885 0.5306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.01 0.03 -0.02 0.02 -0.05 -0.01 0.00 2 6 0.00 -0.02 0.00 -0.01 0.06 0.05 -0.06 0.07 0.00 3 6 0.00 -0.02 0.00 -0.01 -0.06 -0.05 0.06 0.07 0.00 4 6 0.04 -0.03 0.01 0.03 0.02 -0.02 0.05 -0.01 0.00 5 6 -0.02 0.03 0.01 -0.03 0.01 0.00 0.02 -0.04 0.01 6 6 0.02 0.03 0.01 -0.03 -0.01 0.00 -0.02 -0.04 0.01 7 1 -0.53 -0.04 -0.07 0.21 -0.02 0.00 0.33 -0.01 0.04 8 1 -0.04 0.05 0.00 -0.10 0.37 0.06 0.12 -0.19 -0.02 9 1 -0.05 -0.12 -0.02 0.27 0.41 0.00 -0.23 -0.40 -0.03 10 1 0.53 -0.04 -0.07 0.21 0.02 0.00 -0.33 -0.01 0.04 11 1 -0.21 0.37 -0.05 -0.13 0.19 0.00 -0.15 0.29 -0.03 12 1 0.21 0.37 -0.05 -0.13 -0.19 0.00 0.15 0.29 -0.03 13 1 0.04 0.05 0.00 -0.10 -0.37 -0.06 -0.12 -0.19 -0.02 14 1 0.05 -0.12 -0.02 0.27 -0.41 0.00 0.23 -0.40 -0.03 22 23 24 A A A Frequencies -- 1369.4905 1409.6597 1448.0443 Red. masses -- 1.5832 1.5842 1.6795 Frc consts -- 1.7495 1.8547 2.0749 IR Inten -- 2.2952 1.4465 0.1117 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.01 0.09 -0.04 0.02 -0.10 0.04 -0.02 2 6 -0.05 0.14 -0.03 -0.09 0.06 -0.01 0.01 0.00 0.00 3 6 -0.05 -0.14 0.03 0.09 0.06 -0.01 0.01 0.00 0.00 4 6 0.03 0.03 0.01 -0.09 -0.04 0.02 -0.10 -0.04 0.02 5 6 -0.02 0.01 0.00 -0.01 0.06 -0.01 0.01 0.13 -0.02 6 6 -0.02 -0.01 0.00 0.01 0.06 -0.01 0.01 -0.13 0.02 7 1 0.14 -0.02 0.02 -0.31 -0.06 -0.04 0.48 0.05 0.06 8 1 0.26 -0.59 -0.05 0.11 -0.12 -0.03 0.11 0.02 -0.01 9 1 0.12 0.10 -0.01 -0.15 -0.34 -0.02 0.08 0.04 -0.08 10 1 0.14 0.02 -0.02 0.31 -0.06 -0.04 0.48 -0.05 -0.06 11 1 -0.06 0.08 -0.02 0.23 -0.38 0.03 0.28 -0.35 0.03 12 1 -0.06 -0.08 0.02 -0.23 -0.38 0.03 0.28 0.35 -0.03 13 1 0.26 0.59 0.05 -0.11 -0.12 -0.03 0.11 -0.02 0.01 14 1 0.12 -0.10 0.01 0.15 -0.34 -0.02 0.08 -0.04 0.08 25 26 27 A A A Frequencies -- 1481.6141 1493.4120 1656.9485 Red. masses -- 1.0792 1.1103 7.1834 Frc consts -- 1.3958 1.4590 11.6198 IR Inten -- 1.7613 2.1717 1.6883 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.33 0.16 0.03 2 6 -0.04 -0.03 -0.03 0.05 0.03 0.03 -0.03 -0.03 -0.02 3 6 0.04 -0.03 -0.03 0.05 -0.03 -0.03 -0.03 0.03 0.02 4 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.33 -0.16 -0.03 5 6 0.01 -0.01 0.00 0.00 0.01 0.00 -0.25 0.28 -0.01 6 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.25 -0.28 0.01 7 1 0.00 0.00 0.00 0.07 0.01 0.01 -0.24 0.19 -0.07 8 1 0.42 0.24 -0.09 -0.43 -0.22 0.09 -0.09 0.02 0.01 9 1 -0.16 0.11 0.47 -0.15 0.10 0.47 -0.20 -0.19 0.07 10 1 0.00 0.00 0.00 0.07 -0.01 -0.01 -0.24 -0.19 0.07 11 1 -0.01 0.03 0.00 0.03 -0.03 0.01 -0.04 -0.18 0.04 12 1 0.01 0.03 0.00 0.03 0.03 -0.01 -0.04 0.18 -0.04 13 1 -0.42 0.24 -0.09 -0.43 0.22 -0.09 -0.09 -0.02 -0.01 14 1 0.16 0.11 0.47 -0.15 -0.10 -0.47 -0.20 0.19 -0.07 28 29 30 A A A Frequencies -- 1720.8256 2978.8918 2989.5146 Red. masses -- 5.4399 1.0744 1.0696 Frc consts -- 9.4911 5.6172 5.6321 IR Inten -- 0.4865 15.3305 60.3831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.29 -0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 0.01 0.00 -0.01 -0.01 -0.05 -0.02 -0.01 -0.05 3 6 -0.04 0.01 0.00 -0.01 0.01 0.05 0.02 -0.01 -0.05 4 6 0.29 -0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.25 -0.15 0.07 0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 0.07 0.01 -0.01 0.10 0.02 0.69 0.09 0.01 0.67 9 1 -0.12 -0.03 0.10 0.05 -0.03 0.04 -0.14 0.09 -0.09 10 1 -0.25 -0.15 0.07 0.00 0.01 0.00 0.00 -0.01 0.00 11 1 0.00 -0.41 0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.41 0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.07 0.01 -0.01 0.10 -0.02 -0.69 -0.09 0.01 0.67 14 1 0.12 -0.03 0.10 0.05 0.03 -0.04 0.14 0.09 -0.09 31 32 33 A A A Frequencies -- 3074.5491 3074.6713 3164.0474 Red. masses -- 1.0868 1.0928 1.0837 Frc consts -- 6.0527 6.0868 6.3919 IR Inten -- 39.2613 24.3569 0.1412 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 2 6 -0.04 -0.03 0.03 0.04 0.03 -0.04 0.00 0.00 0.00 3 6 -0.04 0.03 -0.03 -0.04 0.03 -0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.01 7 1 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.43 0.05 8 1 -0.02 -0.01 -0.06 0.04 0.01 0.17 0.00 0.00 0.01 9 1 0.54 -0.35 0.29 0.52 -0.33 0.28 0.02 -0.01 0.01 10 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.43 0.05 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.48 0.26 -0.09 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.48 0.26 -0.09 13 1 -0.02 0.01 0.06 -0.04 0.01 0.17 0.00 0.00 0.01 14 1 0.54 0.35 -0.29 -0.52 -0.33 0.28 -0.02 -0.01 0.01 34 35 36 A A A Frequencies -- 3170.8982 3185.6635 3194.8891 Red. masses -- 1.0860 1.0969 1.0991 Frc consts -- 6.4332 6.5585 6.6103 IR Inten -- 6.0704 53.1578 21.6647 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.01 0.00 -0.05 0.01 0.00 0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.05 -0.01 0.00 -0.05 0.01 0.00 -0.04 0.00 5 6 -0.03 -0.02 0.01 -0.04 -0.01 0.01 -0.05 -0.02 0.01 6 6 -0.03 0.02 -0.01 0.04 -0.01 0.01 -0.05 0.02 -0.01 7 1 0.00 0.57 -0.06 0.00 0.55 -0.06 0.00 -0.40 0.05 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 0.03 -0.02 0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.01 10 1 0.00 -0.57 0.06 0.00 0.55 -0.06 0.00 0.40 -0.05 11 1 0.35 0.19 -0.06 0.38 0.20 -0.07 0.50 0.27 -0.09 12 1 0.35 -0.19 0.06 -0.38 0.20 -0.07 0.50 -0.27 0.09 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 1 0.03 0.02 -0.01 0.02 0.01 -0.01 -0.02 -0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 356.89261 357.73539 674.61175 X 1.00000 -0.00004 0.00000 Y 0.00004 1.00000 -0.00108 Z 0.00000 0.00108 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24269 0.24212 0.12839 Rotational constants (GHZ): 5.05682 5.04491 2.67523 Zero-point vibrational energy 321540.4 (Joules/Mol) 76.85000 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 271.46 432.32 690.65 747.40 823.23 (Kelvin) 970.29 1095.99 1124.79 1232.54 1345.84 1394.55 1401.37 1425.23 1453.11 1504.74 1544.96 1693.35 1714.68 1737.87 1832.07 1956.81 1970.39 2028.18 2083.41 2131.71 2148.68 2383.98 2475.88 4285.96 4301.24 4423.58 4423.76 4552.35 4562.21 4583.45 4596.73 Zero-point correction= 0.122468 (Hartree/Particle) Thermal correction to Energy= 0.127657 Thermal correction to Enthalpy= 0.128601 Thermal correction to Gibbs Free Energy= 0.094206 Sum of electronic and zero-point Energies= -233.308494 Sum of electronic and thermal Energies= -233.303306 Sum of electronic and thermal Enthalpies= -233.302362 Sum of electronic and thermal Free Energies= -233.336756 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.106 20.037 72.389 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.957 Vibrational 78.328 14.075 7.376 Vibration 1 0.633 1.855 2.241 Vibration 2 0.693 1.673 1.414 Vibration 3 0.836 1.294 0.710 Vibration 4 0.874 1.207 0.611 Vibration 5 0.928 1.091 0.500 Q Log10(Q) Ln(Q) Total Bot 0.465756D-43 -43.331841 -99.775252 Total V=0 0.998928D+13 12.999534 29.932534 Vib (Bot) 0.157447D-55 -55.802864 -128.490843 Vib (Bot) 1 0.106128D+01 0.025829 0.059473 Vib (Bot) 2 0.632748D+00 -0.198769 -0.457684 Vib (Bot) 3 0.348403D+00 -0.457918 -1.054395 Vib (Bot) 4 0.310882D+00 -0.507404 -1.168341 Vib (Bot) 5 0.268403D+00 -0.571212 -1.315264 Vib (V=0) 0.337685D+01 0.528512 1.216943 Vib (V=0) 1 0.167316D+01 0.223538 0.514715 Vib (V=0) 2 0.130645D+01 0.116094 0.267317 Vib (V=0) 3 0.110941D+01 0.045093 0.103831 Vib (V=0) 4 0.108877D+01 0.036935 0.085047 Vib (V=0) 5 0.106749D+01 0.028362 0.065306 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105057D+06 5.021423 11.562254 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006374 0.000006284 0.000016667 2 6 -0.000000526 -0.000003242 -0.000024104 3 6 -0.000000364 0.000003351 0.000024077 4 6 -0.000006603 -0.000006326 -0.000016658 5 6 -0.000005397 0.000002942 -0.000007340 6 6 -0.000005323 -0.000002930 0.000007363 7 1 0.000006065 -0.000001355 -0.000008312 8 1 0.000001990 -0.000002038 -0.000000070 9 1 0.000005000 0.000000042 0.000002797 10 1 0.000006034 0.000001305 0.000008317 11 1 -0.000000737 0.000003099 0.000002342 12 1 -0.000000765 -0.000003107 -0.000002329 13 1 0.000002033 0.000002026 0.000000061 14 1 0.000004967 -0.000000050 -0.000002811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024104 RMS 0.000007579 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008105 RMS 0.000003477 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00255 0.00700 0.01188 0.01706 0.01815 Eigenvalues --- 0.02540 0.02637 0.03751 0.04042 0.04422 Eigenvalues --- 0.05126 0.07427 0.07899 0.09239 0.10024 Eigenvalues --- 0.10931 0.11351 0.12308 0.12338 0.17997 Eigenvalues --- 0.18244 0.20079 0.25830 0.27182 0.28312 Eigenvalues --- 0.31731 0.31887 0.32850 0.33581 0.33830 Eigenvalues --- 0.35673 0.35705 0.35795 0.35862 0.56394 Eigenvalues --- 0.57496 Angle between quadratic step and forces= 67.24 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029357 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85691 0.00000 0.00000 0.00000 0.00000 2.85691 R2 2.53799 -0.00001 0.00000 0.00000 0.00000 2.53799 R3 2.05451 0.00000 0.00000 0.00000 0.00000 2.05451 R4 2.90854 0.00001 0.00000 -0.00001 -0.00001 2.90852 R5 2.08401 0.00000 0.00000 0.00000 0.00000 2.08401 R6 2.07015 0.00000 0.00000 -0.00001 -0.00001 2.07013 R7 2.85691 0.00000 0.00000 0.00000 0.00000 2.85691 R8 2.07015 0.00000 0.00000 -0.00001 -0.00001 2.07013 R9 2.08402 0.00000 0.00000 0.00000 0.00000 2.08401 R10 2.53799 -0.00001 0.00000 0.00000 0.00000 2.53799 R11 2.05451 0.00000 0.00000 0.00000 0.00000 2.05451 R12 2.77221 0.00000 0.00000 0.00001 0.00001 2.77221 R13 2.05420 0.00000 0.00000 0.00000 0.00000 2.05420 R14 2.05420 0.00000 0.00000 0.00000 0.00000 2.05420 A1 2.10143 0.00000 0.00000 -0.00007 -0.00007 2.10135 A2 2.07168 0.00001 0.00000 0.00009 0.00009 2.07177 A3 2.10802 -0.00001 0.00000 -0.00003 -0.00003 2.10798 A4 1.95351 0.00000 0.00000 -0.00013 -0.00013 1.95338 A5 1.89109 0.00000 0.00000 0.00003 0.00003 1.89111 A6 1.93493 0.00000 0.00000 0.00001 0.00001 1.93494 A7 1.91223 0.00000 0.00000 0.00003 0.00003 1.91226 A8 1.91974 0.00000 0.00000 0.00003 0.00003 1.91977 A9 1.84910 0.00000 0.00000 0.00005 0.00005 1.84915 A10 1.95351 0.00000 0.00000 -0.00013 -0.00013 1.95338 A11 1.91974 0.00000 0.00000 0.00003 0.00003 1.91977 A12 1.91223 0.00000 0.00000 0.00003 0.00003 1.91226 A13 1.93493 0.00000 0.00000 0.00001 0.00001 1.93494 A14 1.89109 0.00000 0.00000 0.00003 0.00003 1.89111 A15 1.84910 0.00000 0.00000 0.00005 0.00005 1.84915 A16 2.10143 0.00000 0.00000 -0.00007 -0.00007 2.10135 A17 2.07168 0.00001 0.00000 0.00009 0.00009 2.07177 A18 2.10802 -0.00001 0.00000 -0.00003 -0.00003 2.10798 A19 2.10692 0.00000 0.00000 -0.00003 -0.00003 2.10689 A20 2.10626 0.00000 0.00000 0.00000 0.00000 2.10625 A21 2.06983 0.00000 0.00000 0.00003 0.00003 2.06986 A22 2.10692 0.00000 0.00000 -0.00003 -0.00003 2.10689 A23 2.10626 0.00000 0.00000 0.00000 0.00000 2.10625 A24 2.06983 0.00000 0.00000 0.00003 0.00003 2.06986 D1 -0.52414 -0.00001 0.00000 -0.00047 -0.00047 -0.52461 D2 1.58630 0.00000 0.00000 -0.00050 -0.00050 1.58579 D3 -2.67474 0.00000 0.00000 -0.00042 -0.00042 -2.67517 D4 2.68585 0.00000 0.00000 -0.00024 -0.00024 2.68561 D5 -1.48690 0.00000 0.00000 -0.00027 -0.00027 -1.48717 D6 0.53525 0.00000 0.00000 -0.00019 -0.00019 0.53506 D7 0.03347 0.00000 0.00000 0.00002 0.00002 0.03349 D8 -3.08784 0.00000 0.00000 0.00012 0.00012 -3.08772 D9 3.10522 0.00000 0.00000 -0.00021 -0.00021 3.10501 D10 -0.01608 0.00000 0.00000 -0.00011 -0.00011 -0.01620 D11 0.73570 0.00001 0.00000 0.00068 0.00068 0.73638 D12 2.89487 0.00000 0.00000 0.00061 0.00061 2.89548 D13 -1.36243 0.00001 0.00000 0.00071 0.00071 -1.36172 D14 -1.36243 0.00001 0.00000 0.00071 0.00071 -1.36172 D15 0.79673 0.00000 0.00000 0.00065 0.00065 0.79738 D16 2.82261 0.00000 0.00000 0.00075 0.00075 2.82336 D17 2.89487 0.00000 0.00000 0.00061 0.00061 2.89548 D18 -1.22916 0.00000 0.00000 0.00055 0.00055 -1.22861 D19 0.79673 0.00000 0.00000 0.00065 0.00065 0.79738 D20 -0.52414 -0.00001 0.00000 -0.00047 -0.00047 -0.52461 D21 2.68585 0.00000 0.00000 -0.00024 -0.00024 2.68561 D22 -2.67474 0.00000 0.00000 -0.00042 -0.00042 -2.67517 D23 0.53525 0.00000 0.00000 -0.00019 -0.00019 0.53506 D24 1.58630 0.00000 0.00000 -0.00050 -0.00050 1.58579 D25 -1.48690 0.00000 0.00000 -0.00027 -0.00027 -1.48717 D26 0.03347 0.00000 0.00000 0.00002 0.00002 0.03349 D27 -3.08784 0.00000 0.00000 0.00012 0.00012 -3.08772 D28 3.10522 0.00000 0.00000 -0.00021 -0.00021 3.10501 D29 -0.01608 0.00000 0.00000 -0.00011 -0.00011 -0.01620 D30 0.24067 0.00000 0.00000 0.00023 0.00023 0.24090 D31 -2.92080 0.00000 0.00000 0.00014 0.00014 -2.92066 D32 -2.92080 0.00000 0.00000 0.00014 0.00014 -2.92066 D33 0.20092 0.00000 0.00000 0.00004 0.00004 0.20097 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000981 0.001800 YES RMS Displacement 0.000294 0.001200 YES Predicted change in Energy=-1.374844D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5118 -DE/DX = 0.0 ! ! R2 R(1,6) 1.343 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0872 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5391 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1028 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0955 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5118 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0955 -DE/DX = 0.0 ! ! R9 R(3,13) 1.1028 -DE/DX = 0.0 ! ! R10 R(4,5) 1.343 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0872 -DE/DX = 0.0 ! ! R12 R(5,6) 1.467 -DE/DX = 0.0 ! ! R13 R(5,11) 1.087 -DE/DX = 0.0 ! ! R14 R(6,12) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.403 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.6985 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7805 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.928 -DE/DX = 0.0 ! ! A5 A(1,2,8) 108.3512 -DE/DX = 0.0 ! ! A6 A(1,2,14) 110.8633 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.5627 -DE/DX = 0.0 ! ! A8 A(3,2,14) 109.993 -DE/DX = 0.0 ! ! A9 A(8,2,14) 105.9458 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.928 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.993 -DE/DX = 0.0 ! ! A12 A(2,3,13) 109.5627 -DE/DX = 0.0 ! ! A13 A(4,3,9) 110.8633 -DE/DX = 0.0 ! ! A14 A(4,3,13) 108.3512 -DE/DX = 0.0 ! ! A15 A(9,3,13) 105.9458 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.403 -DE/DX = 0.0 ! ! A17 A(3,4,10) 118.6985 -DE/DX = 0.0 ! ! A18 A(5,4,10) 120.7805 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7175 -DE/DX = 0.0 ! ! A20 A(4,5,11) 120.6798 -DE/DX = 0.0 ! ! A21 A(6,5,11) 118.5928 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.7175 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.6798 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.5928 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -30.031 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 90.888 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -153.2514 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 153.888 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -85.193 -DE/DX = 0.0 ! ! D6 D(7,1,2,14) 30.6675 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 1.9175 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -176.9201 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 177.9161 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) -0.9214 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 42.1527 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 165.8636 -DE/DX = 0.0 ! ! D13 D(1,2,3,13) -78.0617 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -78.0617 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 45.6491 -DE/DX = 0.0 ! ! D16 D(8,2,3,13) 161.7238 -DE/DX = 0.0 ! ! D17 D(14,2,3,4) 165.8636 -DE/DX = 0.0 ! ! D18 D(14,2,3,9) -70.4256 -DE/DX = 0.0 ! ! D19 D(14,2,3,13) 45.6491 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -30.031 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 153.888 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) -153.2514 -DE/DX = 0.0 ! ! D23 D(9,3,4,10) 30.6676 -DE/DX = 0.0 ! ! D24 D(13,3,4,5) 90.8881 -DE/DX = 0.0 ! ! D25 D(13,3,4,10) -85.193 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 1.9174 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) -176.9201 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) 177.9161 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) -0.9214 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 13.7892 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) -167.3494 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) -167.3494 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) 11.512 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-291|Freq|RB3LYP|6-31G(d,p)|C6H8|XS3015|26-J an-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||Title Card Required||0,1|C,0.11638496,-1.3941035968,0.303 018978|C,-1.1901283777,-0.7572784698,-0.1129749474|C,-1.1850608701,0.7 651779013,0.1129127872|C,0.1256473789,1.3932978182,-0.3031219804|C,1.2 695913396,0.693985205,-0.2248441953|C,1.2649533876,-0.7024167019,0.224 7046257|H,0.1154919757,-2.4388823357,0.6037525385|H,-1.355890657,-0.97 14195514,-1.1820228835|H,-2.024623516,1.2255848991,-0.4192754012|H,0.1 316955873,2.4380595168,-0.6038552771|H,2.2207843335,1.156695687,-0.475 4021779|H,2.2130550501,-1.171444818,0.4752326239|H,-1.3493618549,0.980 4168668,1.181965837|H,-2.0327185372,-1.2120904707,0.4192394426||Versio n=EM64W-G09RevD.01|State=1-A|HF=-233.4309625|RMSD=1.503e-009|RMSF=7.57 9e-006|ZeroPoint=0.1224683|Thermal=0.1276566|Dipole=-0.1549938,0.00051 56,0.0000024|DipoleDeriv=0.0900385,0.0356465,0.0512623,-0.0151365,-0.0 216304,-0.0731786,0.1171539,0.0341884,-0.1607453,0.0756263,0.0683803,- 0.040125,0.0530446,0.022353,0.0289958,-0.0462776,-0.0070929,0.2033488, 0.074819,-0.0687295,0.040321,-0.0533926,0.0231631,0.0287299,0.0462332, -0.0073984,0.2033462,0.0898919,-0.0363874,-0.0517558,0.0143922,-0.0214 89,-0.0728363,-0.1169315,0.0349679,-0.16074,0.0185688,0.2248771,-0.066 2584,0.0567871,0.074235,-0.0626438,-0.0406138,-0.116948,-0.0954881,0.0 167008,-0.2244981,0.0658366,-0.0564064,0.0761064,-0.0630814,0.0398314, -0.1172084,-0.0954914,0.0220618,0.0094836,-0.0116064,0.0153918,-0.1160 789,0.0650775,-0.0253656,0.0715928,0.0919705,-0.011873,-0.0333828,-0.0 278125,0.0525223,0.0368859,-0.0336174,-0.0879137,-0.0849686,-0.1501594 ,-0.09559,0.0746375,-0.0578302,0.0662745,-0.0053716,0.0356188,-0.08882 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File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 14:23:31 2018.