Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3876. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUT ED\STARTING MATERIALS\cyclohexadiene HF opt.chk Default route: MaxDisk=10GB ------------------------------------- # opt freq hf/3-21g geom=connectivity ------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.10689 0.13064 0. C 1.50205 0.13064 0. C 2.19959 1.33839 0. C 1.50193 2.5469 -0.0012 C 0.10711 2.54682 -0.00168 C -0.59049 1.33862 -0.00068 H -0.20931 -0.41749 -0.86283 H 1.8182 -0.41705 0.86313 H 3.29927 1.33847 0.00063 H 2.05213 3.49904 -0.00126 H -0.44301 3.4991 -0.00263 H -1.6901 1.3388 -0.00086 H 1.8182 -0.41705 -0.86313 H -0.20931 -0.41652 0.86344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,14) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.3947 estimate D2E/DX2 ! ! R6 R(2,8) 1.07 estimate D2E/DX2 ! ! R7 R(2,13) 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 1.3954 estimate D2E/DX2 ! ! R9 R(3,9) 1.0997 estimate D2E/DX2 ! ! R10 R(4,5) 1.3948 estimate D2E/DX2 ! ! R11 R(4,10) 1.0997 estimate D2E/DX2 ! ! R12 R(5,6) 1.3951 estimate D2E/DX2 ! ! R13 R(5,11) 1.0998 estimate D2E/DX2 ! ! R14 R(6,12) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.1881 estimate D2E/DX2 ! ! A3 A(2,1,14) 107.1881 estimate D2E/DX2 ! ! A4 A(6,1,7) 107.1881 estimate D2E/DX2 ! ! A5 A(6,1,14) 107.1881 estimate D2E/DX2 ! ! A6 A(7,1,14) 107.5433 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A8 A(1,2,8) 107.1857 estimate D2E/DX2 ! ! A9 A(1,2,13) 107.1857 estimate D2E/DX2 ! ! A10 A(3,2,8) 107.1857 estimate D2E/DX2 ! ! A11 A(3,2,13) 107.1857 estimate D2E/DX2 ! ! A12 A(8,2,13) 107.5417 estimate D2E/DX2 ! ! A13 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A14 A(2,3,9) 120.0128 estimate D2E/DX2 ! ! A15 A(4,3,9) 119.993 estimate D2E/DX2 ! ! A16 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A17 A(3,4,10) 119.9811 estimate D2E/DX2 ! ! A18 A(5,4,10) 120.0249 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A20 A(4,5,11) 120.0113 estimate D2E/DX2 ! ! A21 A(6,5,11) 119.984 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.008 estimate D2E/DX2 ! ! A24 A(5,6,12) 119.992 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 122.4291 estimate D2E/DX2 ! ! D3 D(6,1,2,13) -122.3644 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 122.427 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -115.1763 estimate D2E/DX2 ! ! D6 D(7,1,2,13) 0.0302 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -122.3623 estimate D2E/DX2 ! ! D8 D(14,1,2,8) 0.0345 estimate D2E/DX2 ! ! D9 D(14,1,2,13) 115.241 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D11 D(2,1,6,12) 179.9892 estimate D2E/DX2 ! ! D12 D(7,1,6,5) -122.3797 estimate D2E/DX2 ! ! D13 D(7,1,6,12) 57.5946 estimate D2E/DX2 ! ! D14 D(14,1,6,5) 122.4095 estimate D2E/DX2 ! ! D15 D(14,1,6,12) -57.6162 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D17 D(1,2,3,9) 179.9619 estimate D2E/DX2 ! ! D18 D(8,2,3,4) -122.4536 estimate D2E/DX2 ! ! D19 D(8,2,3,9) 57.5651 estimate D2E/DX2 ! ! D20 D(13,2,3,4) 122.3399 estimate D2E/DX2 ! ! D21 D(13,2,3,9) -57.6414 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D23 D(2,3,4,10) -179.9964 estimate D2E/DX2 ! ! D24 D(9,3,4,5) -179.9846 estimate D2E/DX2 ! ! D25 D(9,3,4,10) -0.0151 estimate D2E/DX2 ! ! D26 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D27 D(3,4,5,11) -179.9995 estimate D2E/DX2 ! ! D28 D(10,4,5,6) -179.9563 estimate D2E/DX2 ! ! D29 D(10,4,5,11) 0.0311 estimate D2E/DX2 ! ! D30 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D31 D(4,5,6,12) 179.9881 estimate D2E/DX2 ! ! D32 D(11,5,6,1) 179.975 estimate D2E/DX2 ! ! D33 D(11,5,6,12) 0.0007 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.106888 0.130641 0.000000 2 6 0 1.502048 0.130641 0.000000 3 6 0 2.199586 1.338392 0.000000 4 6 0 1.501932 2.546901 -0.001199 5 6 0 0.107107 2.546823 -0.001678 6 6 0 -0.590494 1.338617 -0.000682 7 1 0 -0.209306 -0.417494 -0.862826 8 1 0 1.818201 -0.417046 0.863126 9 1 0 3.299266 1.338472 0.000634 10 1 0 2.052132 3.499044 -0.001258 11 1 0 -0.443015 3.499104 -0.002631 12 1 0 -1.690098 1.338800 -0.000862 13 1 0 1.818201 -0.417046 -0.863126 14 1 0 -0.209306 -0.416520 0.863444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.070000 1.993403 3.103284 3.529643 3.103042 8 H 1.993374 1.070000 1.992989 3.103557 3.529908 9 H 3.413229 2.165375 1.099680 2.165806 3.413209 10 H 3.889745 3.413024 2.165678 1.099680 2.165606 11 H 3.413055 3.889707 3.413506 2.165528 1.099761 12 H 2.165365 3.413128 3.889684 3.412999 2.165471 13 H 1.993374 1.070000 1.992989 3.102890 3.529087 14 H 1.070000 1.993403 3.102905 3.529562 3.103217 6 7 8 9 10 6 C 0.000000 7 H 1.993119 0.000000 8 H 3.103277 2.662648 0.000000 9 H 3.889760 4.017346 2.453425 0.000000 10 H 3.413344 4.603877 4.017169 2.494678 0.000000 11 H 2.165516 4.016752 4.604222 4.321228 2.495147 12 H 1.099604 2.453629 4.017167 4.989364 4.320988 13 H 3.102897 2.027507 1.726252 2.453871 4.016628 14 H 1.993119 1.726270 2.027507 4.016780 4.603635 11 12 13 14 11 H 0.000000 12 H 2.494420 0.000000 13 H 4.603236 4.016796 0.000000 14 H 4.017066 2.453755 2.663049 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 -1.146185 -0.698335 -0.000069 2 6 0 -1.147051 0.696825 0.000269 3 6 0 0.060266 1.395113 -0.000262 4 6 0 1.269209 0.698209 0.000067 5 6 0 1.269997 -0.696615 0.000209 6 6 0 0.062224 -1.394966 -0.000256 7 1 0 -1.693624 -1.015078 0.862997 8 1 0 -1.695435 1.012846 -0.862463 9 1 0 0.059663 2.494793 -0.000630 10 1 0 2.221010 1.249001 -0.000292 11 1 0 2.222620 -1.246146 0.000476 12 1 0 0.063090 -2.494570 -0.000343 13 1 0 -1.694434 1.012429 0.863788 14 1 0 -1.693650 -1.014660 -0.863273 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4407882 5.3308731 2.7816559 Standard basis: 3-21G (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 225.0043159260 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 2.25D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3953833. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -230.478129809 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 1.9986 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17118 -11.17096 -11.16541 -11.16487 -11.14360 Alpha occ. eigenvalues -- -11.14316 -1.16606 -1.03176 -1.01873 -0.84232 Alpha occ. eigenvalues -- -0.82170 -0.69954 -0.66614 -0.63568 -0.61510 Alpha occ. eigenvalues -- -0.57164 -0.55792 -0.51324 -0.47285 -0.46229 Alpha occ. eigenvalues -- -0.42198 -0.26228 Alpha virt. eigenvalues -- 0.11551 0.24935 0.28824 0.29403 0.29638 Alpha virt. eigenvalues -- 0.32392 0.36262 0.37157 0.38823 0.44139 Alpha virt. eigenvalues -- 0.46907 0.47937 0.52654 0.52660 0.76480 Alpha virt. eigenvalues -- 0.81086 0.87624 0.91232 0.94566 1.01734 Alpha virt. eigenvalues -- 1.02837 1.06990 1.07535 1.09002 1.10280 Alpha virt. eigenvalues -- 1.10774 1.14484 1.18287 1.19675 1.26692 Alpha virt. eigenvalues -- 1.29754 1.32534 1.33605 1.35386 1.40003 Alpha virt. eigenvalues -- 1.41465 1.42347 1.45668 1.46269 1.58591 Alpha virt. eigenvalues -- 1.62695 1.69152 1.73651 1.86601 1.98825 Alpha virt. eigenvalues -- 2.24922 2.32743 3.07527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.653209 0.140854 -0.073849 0.005069 -0.113299 0.227841 2 C 0.140854 5.653421 0.227743 -0.113297 0.005082 -0.073887 3 C -0.073849 0.227743 5.303373 0.579298 -0.109885 -0.011749 4 C 0.005069 -0.113297 0.579298 5.249438 0.310671 -0.109879 5 C -0.113299 0.005082 -0.109885 0.310671 5.249439 0.579261 6 C 0.227841 -0.073887 -0.011749 -0.109879 0.579261 5.303340 7 H 0.410895 -0.065386 0.006602 -0.000314 0.002420 -0.065948 8 H -0.065380 0.410858 -0.065959 0.002431 -0.000315 0.006603 9 H 0.003276 -0.042171 0.403905 -0.030656 0.002298 -0.000170 10 H 0.000037 0.002394 -0.029050 0.398017 -0.035051 0.002203 11 H 0.002395 0.000037 0.002204 -0.035059 0.398014 -0.029058 12 H -0.042157 0.003277 -0.000170 0.002299 -0.030681 0.403918 13 H -0.065399 0.410857 -0.065986 0.002414 -0.000312 0.006603 14 H 0.410844 -0.065395 0.006600 -0.000312 0.002426 -0.065957 7 8 9 10 11 12 1 C 0.410895 -0.065380 0.003276 0.000037 0.002395 -0.042157 2 C -0.065386 0.410858 -0.042171 0.002394 0.000037 0.003277 3 C 0.006602 -0.065959 0.403905 -0.029050 0.002204 -0.000170 4 C -0.000314 0.002431 -0.030656 0.398017 -0.035059 0.002299 5 C 0.002420 -0.000315 0.002298 -0.035051 0.398014 -0.030681 6 C -0.065948 0.006603 -0.000170 0.002203 -0.029058 0.403918 7 H 0.511546 0.004061 -0.000065 0.000001 -0.000058 -0.001999 8 H 0.004061 0.511598 -0.002002 -0.000058 0.000001 -0.000065 9 H -0.000065 -0.002002 0.443024 -0.001368 -0.000030 0.000002 10 H 0.000001 -0.000058 -0.001368 0.439003 -0.001398 -0.000030 11 H -0.000058 0.000001 -0.000030 -0.001398 0.439042 -0.001372 12 H -0.001999 -0.000065 0.000002 -0.000030 -0.001372 0.443024 13 H -0.015249 -0.024610 -0.001994 -0.000058 0.000001 -0.000065 14 H -0.024610 -0.015249 -0.000065 0.000001 -0.000058 -0.001997 13 14 1 C -0.065399 0.410844 2 C 0.410857 -0.065395 3 C -0.065986 0.006600 4 C 0.002414 -0.000312 5 C -0.000312 0.002426 6 C 0.006603 -0.065957 7 H -0.015249 -0.024610 8 H -0.024610 -0.015249 9 H -0.001994 -0.000065 10 H -0.000058 0.000001 11 H 0.000001 -0.000058 12 H -0.000065 -0.001997 13 H 0.511612 0.004070 14 H 0.004070 0.511632 Mulliken charges: 1 1 C -0.494333 2 C -0.494385 3 C -0.173078 4 C -0.260121 5 C -0.260068 6 C -0.173121 7 H 0.238105 8 H 0.238087 9 H 0.226016 10 H 0.225357 11 H 0.225340 12 H 0.226015 13 H 0.238116 14 H 0.238069 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018159 2 C -0.018182 3 C 0.052938 4 C -0.034764 5 C -0.034728 6 C 0.052894 Electronic spatial extent (au): = 489.7451 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7605 Y= -0.0002 Z= 0.0001 Tot= 0.7605 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0277 YY= -34.9459 ZZ= -40.1879 XY= -0.0002 XZ= -0.0001 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6928 YY= 1.7746 ZZ= -3.4674 XY= -0.0002 XZ= -0.0001 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7842 YYY= 0.0022 ZZZ= 0.0023 XYY= -0.0304 XXY= 0.0031 XXZ= 0.0002 XZZ= -5.5281 YZZ= -0.0042 YYZ= -0.0033 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -297.4729 YYYY= -276.1250 ZZZZ= -54.0166 XXXY= 0.0071 XXXZ= 0.0028 YYYX= -0.0136 YYYZ= -0.0076 ZZZX= -0.0024 ZZZY= 0.0008 XXYY= -100.1935 XXZZ= -61.5781 YYZZ= -65.2619 XXYZ= -0.0081 YYXZ= -0.0008 ZZXY= 0.0031 N-N= 2.250043159260D+02 E-N=-9.863319904484D+02 KE= 2.308039516305D+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 -0.081030551 -0.063782618 0.000082161 2 6 0.080990513 -0.063906738 0.000014739 3 6 0.014634691 0.149034675 -0.000092427 4 6 0.103455612 -0.041620572 0.000115468 5 6 -0.103343248 -0.041344068 0.000022587 6 6 -0.014663766 0.148730366 -0.000167146 7 1 -0.014406267 -0.013245296 -0.005953267 8 1 0.014404531 -0.013259088 0.005960952 9 1 -0.019237252 -0.000018155 -0.000009444 10 1 -0.009189118 -0.017014264 -0.000010232 11 1 0.009197131 -0.017059235 0.000025458 12 1 0.019184556 -0.000022941 0.000008177 13 1 0.014413512 -0.013249352 -0.005973214 14 1 -0.014410344 -0.013242712 0.005976189 ------------------------------------------------------------------- Cartesian Forces: Max 0.149034675 RMS 0.047315086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.136424122 RMS 0.028036348 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 --- 0.02152 0.02153 0.02155 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04371 0.04618 0.06580 Eigenvalues --- 0.06792 0.11023 0.11027 0.11067 0.13263 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22024 0.22121 0.33709 0.33718 0.33718 Eigenvalues --- 0.33726 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.42148 0.42220 0.46412 0.46453 0.46466 Eigenvalues --- 0.46497 RFO step: Lambda=-1.04822933D-01 EMin= 2.15236862D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.671 Iteration 1 RMS(Cart)= 0.05386262 RMS(Int)= 0.00089056 Iteration 2 RMS(Cart)= 0.00109678 RMS(Int)= 0.00028223 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00028223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.13642 0.00000 0.16788 0.16830 2.80477 R2 2.63584 0.09148 0.00000 0.11127 0.11147 2.74731 R3 2.02201 0.01584 0.00000 0.02229 0.02229 2.04430 R4 2.02201 0.01585 0.00000 0.02231 0.02231 2.04431 R5 2.63562 0.09159 0.00000 0.11137 0.11157 2.74719 R6 2.02201 0.01585 0.00000 0.02230 0.02230 2.04431 R7 2.02201 0.01586 0.00000 0.02231 0.02231 2.04432 R8 2.63697 -0.06637 0.00000 -0.08184 -0.08205 2.55492 R9 2.07809 -0.01924 0.00000 -0.02922 -0.02922 2.04888 R10 2.63584 0.06305 0.00000 0.06734 0.06691 2.70275 R11 2.07809 -0.01933 0.00000 -0.02936 -0.02936 2.04874 R12 2.63643 -0.06614 0.00000 -0.08150 -0.08171 2.55472 R13 2.07825 -0.01937 0.00000 -0.02943 -0.02943 2.04882 R14 2.07795 -0.01918 0.00000 -0.02913 -0.02913 2.04882 A1 2.09437 -0.03254 0.00000 -0.04655 -0.04564 2.04872 A2 1.87078 0.01531 0.00000 0.03217 0.03187 1.90265 A3 1.87078 0.01532 0.00000 0.03221 0.03191 1.90270 A4 1.87078 0.00681 0.00000 0.00499 0.00521 1.87599 A5 1.87078 0.00681 0.00000 0.00501 0.00523 1.87601 A6 1.87699 -0.01111 0.00000 -0.02903 -0.02945 1.84754 A7 2.09455 -0.03257 0.00000 -0.04661 -0.04571 2.04884 A8 1.87074 0.01533 0.00000 0.03221 0.03191 1.90265 A9 1.87074 0.01532 0.00000 0.03220 0.03190 1.90265 A10 1.87074 0.00683 0.00000 0.00504 0.00526 1.87601 A11 1.87074 0.00681 0.00000 0.00501 0.00523 1.87597 A12 1.87696 -0.01112 0.00000 -0.02904 -0.02946 1.84750 A13 2.09429 0.01450 0.00000 0.02890 0.02876 2.12305 A14 2.09462 -0.00727 0.00000 -0.01450 -0.01442 2.08019 A15 2.09427 -0.00723 0.00000 -0.01441 -0.01434 2.07994 A16 2.09429 0.01809 0.00000 0.01775 0.01699 2.11128 A17 2.09407 -0.00962 0.00000 -0.01034 -0.00996 2.08411 A18 2.09483 -0.00847 0.00000 -0.00741 -0.00703 2.08780 A19 2.09448 0.01806 0.00000 0.01769 0.01693 2.11141 A20 2.09459 -0.00844 0.00000 -0.00734 -0.00696 2.08763 A21 2.09411 -0.00962 0.00000 -0.01034 -0.00996 2.08415 A22 2.09440 0.01446 0.00000 0.02882 0.02868 2.12307 A23 2.09453 -0.00725 0.00000 -0.01446 -0.01439 2.08014 A24 2.09426 -0.00721 0.00000 -0.01436 -0.01429 2.07997 D1 0.00056 0.00000 0.00000 0.00002 0.00002 0.00058 D2 2.13679 -0.00104 0.00000 0.00111 0.00088 2.13767 D3 -2.13566 0.00106 0.00000 -0.00102 -0.00079 -2.13645 D4 2.13675 -0.00106 0.00000 0.00105 0.00082 2.13757 D5 -2.01021 -0.00210 0.00000 0.00214 0.00168 -2.00853 D6 0.00053 0.00000 0.00000 0.00001 0.00001 0.00053 D7 -2.13562 0.00104 0.00000 -0.00108 -0.00085 -2.13647 D8 0.00060 0.00000 0.00000 0.00001 0.00001 0.00061 D9 2.01133 0.00210 0.00000 -0.00212 -0.00166 2.00968 D10 0.00026 -0.00003 0.00000 -0.00009 -0.00009 0.00017 D11 3.14140 -0.00001 0.00000 -0.00002 -0.00002 3.14139 D12 -2.13593 -0.00311 0.00000 -0.01437 -0.01452 -2.15045 D13 1.00521 -0.00309 0.00000 -0.01430 -0.01444 0.99077 D14 2.13645 0.00308 0.00000 0.01427 0.01441 2.15086 D15 -1.00559 0.00310 0.00000 0.01434 0.01449 -0.99111 D16 -0.00099 0.00001 0.00000 0.00005 0.00004 -0.00095 D17 3.14093 0.00001 0.00000 0.00001 0.00001 3.14094 D18 -2.13722 -0.00309 0.00000 -0.01429 -0.01443 -2.15165 D19 1.00470 -0.00309 0.00000 -0.01432 -0.01446 0.99024 D20 2.13523 0.00310 0.00000 0.01434 0.01449 2.14972 D21 -1.00603 0.00309 0.00000 0.01431 0.01446 -0.99158 D22 0.00060 0.00000 0.00000 -0.00004 -0.00004 0.00055 D23 -3.14153 0.00001 0.00000 0.00001 0.00001 -3.14152 D24 -3.14132 0.00000 0.00000 -0.00001 -0.00001 -3.14134 D25 -0.00026 0.00001 0.00000 0.00004 0.00004 -0.00022 D26 0.00023 0.00001 0.00000 0.00002 0.00002 0.00025 D27 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D28 -3.14083 0.00000 0.00000 -0.00003 -0.00003 -3.14086 D29 0.00054 -0.00001 0.00000 -0.00004 -0.00004 0.00050 D30 -0.00066 0.00000 0.00000 0.00005 0.00005 -0.00060 D31 3.14138 -0.00001 0.00000 -0.00002 -0.00002 3.14136 D32 3.14116 0.00001 0.00000 0.00006 0.00006 3.14122 D33 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.136424 0.000450 NO RMS Force 0.028036 0.000300 NO Maximum Displacement 0.152748 0.001800 NO RMS Displacement 0.053590 0.001200 NO Predicted change in Energy=-5.152210D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062349 0.094102 0.000032 2 6 0 1.546571 0.094097 0.000010 3 6 0 2.215358 1.384877 -0.000041 4 6 0 1.519669 2.544160 -0.001160 5 6 0 0.089435 2.544140 -0.001665 6 6 0 -0.606314 1.385020 -0.000750 7 1 0 -0.290115 -0.455064 -0.862794 8 1 0 1.899030 -0.454604 0.863142 9 1 0 3.299044 1.418867 0.000559 10 1 0 2.055525 3.486618 -0.001225 11 1 0 -0.446307 3.486712 -0.002582 12 1 0 -1.689967 1.419083 -0.000950 13 1 0 1.899003 -0.454617 -0.863131 14 1 0 -0.290137 -0.454059 0.863497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484222 0.000000 3 C 2.510289 1.453750 0.000000 4 C 2.850713 2.450210 1.352006 0.000000 5 C 2.450188 2.850606 2.421454 1.430234 0.000000 6 C 1.453816 2.510258 2.821673 2.421448 1.351898 7 H 1.081796 2.102243 3.226007 3.607364 3.143378 8 H 2.102245 1.081802 2.056414 3.143806 3.607629 9 H 3.497313 2.196856 1.084219 2.105342 3.401152 10 H 3.934707 3.430486 2.107810 1.084145 2.180315 11 H 3.430531 3.934642 3.391486 2.180245 1.084188 12 H 2.196858 3.497251 3.905475 3.401111 2.105237 13 H 2.102247 1.081808 2.056391 3.143175 3.606827 14 H 1.081803 2.102280 3.225661 3.607263 3.143529 6 7 8 9 10 6 C 0.000000 7 H 2.056456 0.000000 8 H 3.226031 2.787689 0.000000 9 H 3.905505 4.139934 2.492785 0.000000 10 H 3.391475 4.667032 4.037927 2.412870 0.000000 11 H 2.107775 4.037568 4.667339 4.278276 2.501832 12 H 1.084188 2.492947 4.139838 4.989011 4.278248 13 H 3.225613 2.189118 1.726273 2.493194 4.037415 14 H 2.056478 1.726292 2.189168 4.139412 4.666777 11 12 13 14 11 H 0.000000 12 H 2.412837 0.000000 13 H 4.666380 4.139422 0.000000 14 H 4.037841 2.493081 2.788114 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 -1.185048 -0.741753 -0.000105 2 6 0 -1.184540 0.742469 0.000268 3 6 0 0.106470 1.410811 -0.000251 4 6 0 1.265513 0.714721 0.000048 5 6 0 1.265000 -0.715512 0.000215 6 6 0 0.105640 -1.410862 -0.000210 7 1 0 -1.733847 -1.094233 0.862948 8 1 0 -1.733607 1.095321 -0.862470 9 1 0 0.140833 2.494485 -0.000615 10 1 0 2.208156 1.250253 -0.000292 11 1 0 2.207388 -1.251579 0.000473 12 1 0 0.139330 -2.494526 -0.000286 13 1 0 -1.732646 1.094885 0.863802 14 1 0 -1.733817 -1.093846 -0.863344 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2213047 5.1939970 2.6869634 Standard basis: 3-21G (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.5899719347 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 2.67D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\STARTING MATERIALS\cyclohexadiene HF opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000006 0.000482 Ang= 0.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3953437. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -230.526778071 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0004 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 -0.033096271 -0.031264874 0.000051770 2 6 0.033088871 -0.031330486 0.000012465 3 6 -0.000677507 0.070964666 -0.000060507 4 6 0.051788945 -0.020538279 0.000070089 5 6 -0.051738646 -0.020376314 0.000016113 6 6 0.000657891 0.070818953 -0.000100125 7 1 -0.003319832 -0.004765531 -0.001941337 8 1 0.003316095 -0.004768461 0.001942106 9 1 -0.007883174 -0.003121978 -0.000001311 10 1 -0.005606692 -0.006471819 -0.000011371 11 1 0.005606564 -0.006501189 0.000013743 12 1 0.007860670 -0.003118762 0.000006455 13 1 0.003319973 -0.004762293 -0.001946354 14 1 -0.003316887 -0.004763633 0.001948265 ------------------------------------------------------------------- Cartesian Forces: Max 0.070964666 RMS 0.022274243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047965549 RMS 0.011612073 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= -4.86D-02 DEPred=-5.15D-02 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0806D-01 Trust test= 9.44D-01 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02155 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04488 0.04710 0.06548 Eigenvalues --- 0.06837 0.10766 0.10796 0.11006 0.13027 Eigenvalues --- 0.15942 0.16000 0.16000 0.16001 0.22000 Eigenvalues --- 0.22004 0.22017 0.33709 0.33716 0.33722 Eigenvalues --- 0.33814 0.37230 0.37230 0.37230 0.37384 Eigenvalues --- 0.42239 0.43615 0.44190 0.46442 0.46475 Eigenvalues --- 0.50844 RFO step: Lambda=-2.94636817D-03 EMin= 2.15236944D-02 Quartic linear search produced a step of 0.85795. Iteration 1 RMS(Cart)= 0.03758620 RMS(Int)= 0.00084467 Iteration 2 RMS(Cart)= 0.00082990 RMS(Int)= 0.00050312 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00050312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80477 0.04797 0.14440 -0.02487 0.12045 2.92523 R2 2.74731 0.04002 0.09563 0.01457 0.11059 2.85791 R3 2.04430 0.00505 0.01912 -0.00546 0.01366 2.05796 R4 2.04431 0.00505 0.01914 -0.00548 0.01366 2.05797 R5 2.74719 0.04006 0.09572 0.01456 0.11066 2.85785 R6 2.04431 0.00505 0.01914 -0.00548 0.01365 2.05796 R7 2.04432 0.00505 0.01914 -0.00549 0.01366 2.05798 R8 2.55492 -0.03179 -0.07040 -0.02152 -0.09240 2.46252 R9 2.04888 -0.00798 -0.02507 -0.00324 -0.02831 2.02057 R10 2.70275 0.02938 0.05741 0.01708 0.07357 2.77632 R11 2.04874 -0.00840 -0.02519 -0.00535 -0.03053 2.01820 R12 2.55472 -0.03168 -0.07011 -0.02143 -0.09201 2.46271 R13 2.04882 -0.00842 -0.02525 -0.00540 -0.03064 2.01817 R14 2.04882 -0.00795 -0.02499 -0.00323 -0.02822 2.02059 A1 2.04872 -0.01298 -0.03916 -0.00775 -0.04506 2.00366 A2 1.90265 0.00441 0.02734 -0.01820 0.00886 1.91152 A3 1.90270 0.00441 0.02738 -0.01812 0.00899 1.91169 A4 1.87599 0.00423 0.00447 0.02052 0.02483 1.90082 A5 1.87601 0.00424 0.00449 0.02064 0.02498 1.90099 A6 1.84754 -0.00369 -0.02526 0.00502 -0.02074 1.82680 A7 2.04884 -0.01300 -0.03922 -0.00782 -0.04518 2.00365 A8 1.90265 0.00442 0.02738 -0.01811 0.00899 1.91164 A9 1.90265 0.00441 0.02737 -0.01818 0.00892 1.91157 A10 1.87601 0.00424 0.00452 0.02061 0.02498 1.90099 A11 1.87597 0.00424 0.00448 0.02056 0.02489 1.90086 A12 1.84750 -0.00369 -0.02528 0.00505 -0.02073 1.82677 A13 2.12305 0.00736 0.02468 0.01793 0.04233 2.16538 A14 2.08019 -0.00662 -0.01238 -0.04246 -0.05470 2.02550 A15 2.07994 -0.00073 -0.01230 0.02453 0.01237 2.09231 A16 2.11128 0.00565 0.01457 -0.01008 0.00292 2.11420 A17 2.08411 -0.00111 -0.00854 0.02686 0.01911 2.10321 A18 2.08780 -0.00454 -0.00603 -0.01679 -0.02203 2.06577 A19 2.11141 0.00563 0.01452 -0.01020 0.00274 2.11415 A20 2.08763 -0.00452 -0.00597 -0.01662 -0.02181 2.06582 A21 2.08415 -0.00111 -0.00855 0.02682 0.01906 2.10321 A22 2.12307 0.00734 0.02460 0.01792 0.04225 2.16532 A23 2.08014 -0.00661 -0.01235 -0.04241 -0.05461 2.02553 A24 2.07997 -0.00073 -0.01226 0.02448 0.01236 2.09233 D1 0.00058 0.00000 0.00001 0.00012 0.00013 0.00071 D2 2.13767 -0.00020 0.00075 0.00702 0.00768 2.14535 D3 -2.13645 0.00021 -0.00068 -0.00665 -0.00725 -2.14370 D4 2.13757 -0.00020 0.00070 0.00686 0.00747 2.14504 D5 -2.00853 -0.00040 0.00144 0.01376 0.01502 -1.99351 D6 0.00053 0.00000 0.00001 0.00009 0.00010 0.00063 D7 -2.13647 0.00020 -0.00073 -0.00686 -0.00750 -2.14398 D8 0.00061 0.00000 0.00001 0.00004 0.00005 0.00066 D9 2.00968 0.00040 -0.00142 -0.01364 -0.01488 1.99480 D10 0.00017 -0.00002 -0.00008 -0.00059 -0.00066 -0.00049 D11 3.14139 0.00000 -0.00001 -0.00002 -0.00004 3.14135 D12 -2.15045 -0.00010 -0.01246 0.01231 -0.00011 -2.15056 D13 0.99077 -0.00009 -0.01239 0.01288 0.00051 0.99129 D14 2.15086 0.00008 0.01237 -0.01328 -0.00094 2.14993 D15 -0.99111 0.00009 0.01243 -0.01271 -0.00031 -0.99141 D16 -0.00095 0.00001 0.00004 0.00040 0.00043 -0.00052 D17 3.14094 0.00000 0.00001 0.00003 0.00004 3.14098 D18 -2.15165 -0.00008 -0.01238 0.01315 0.00078 -2.15087 D19 0.99024 -0.00009 -0.01241 0.01278 0.00040 0.99063 D20 2.14972 0.00009 0.01243 -0.01248 -0.00008 2.14964 D21 -0.99158 0.00009 0.01240 -0.01285 -0.00047 -0.99205 D22 0.00055 -0.00001 -0.00004 -0.00050 -0.00054 0.00001 D23 -3.14152 0.00000 0.00001 -0.00005 -0.00004 -3.14156 D24 -3.14134 0.00000 -0.00001 -0.00014 -0.00015 -3.14149 D25 -0.00022 0.00001 0.00003 0.00031 0.00035 0.00013 D26 0.00025 0.00000 0.00002 0.00002 0.00004 0.00029 D27 -3.14157 0.00000 0.00001 0.00009 0.00010 -3.14147 D28 -3.14086 0.00000 -0.00003 -0.00044 -0.00046 -3.14132 D29 0.00050 -0.00001 -0.00003 -0.00037 -0.00040 0.00010 D30 -0.00060 0.00001 0.00005 0.00053 0.00059 -0.00002 D31 3.14136 0.00000 -0.00002 -0.00003 -0.00005 3.14131 D32 3.14122 0.00001 0.00005 0.00047 0.00053 -3.14143 D33 0.00000 0.00000 -0.00001 -0.00009 -0.00010 -0.00010 Item Value Threshold Converged? Maximum Force 0.047966 0.000450 NO RMS Force 0.011612 0.000300 NO Maximum Displacement 0.098217 0.001800 NO RMS Displacement 0.037405 0.001200 NO Predicted change in Energy=-1.047444D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030491 0.064076 0.000110 2 6 0 1.578454 0.064036 0.000043 3 6 0 2.212850 1.436852 -0.000234 4 6 0 1.539156 2.552305 -0.000967 5 6 0 0.069992 2.552414 -0.001584 6 6 0 -0.603862 1.436944 -0.001090 7 1 0 -0.333479 -0.493626 -0.861559 8 1 0 1.942523 -0.492997 0.862104 9 1 0 3.281832 1.460181 0.000300 10 1 0 2.046531 3.492075 -0.001154 11 1 0 -0.437282 3.492220 -0.002288 12 1 0 -1.672858 1.460350 -0.001297 13 1 0 1.942377 -0.493136 -0.861999 14 1 0 -0.333579 -0.492362 0.862559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547963 0.000000 3 C 2.578217 1.512310 0.000000 4 C 2.909872 2.488579 1.303112 0.000000 5 C 2.488652 2.909894 2.415847 1.469163 0.000000 6 C 1.512340 2.578252 2.816712 2.415896 1.303209 7 H 1.089026 2.169984 3.309443 3.677645 3.190722 8 H 2.170077 1.089028 2.130967 3.190840 3.677887 9 H 3.538408 2.202435 1.069237 2.056613 3.392475 10 H 3.976883 3.459848 2.061942 1.067987 2.188531 11 H 3.459911 3.976888 3.353765 2.188549 1.067972 12 H 2.202494 3.538464 3.885779 3.392551 2.056729 13 H 2.170029 1.089034 2.130879 3.190403 3.677161 14 H 1.089031 2.170111 3.309166 3.677337 3.190654 6 7 8 9 10 6 C 0.000000 7 H 2.130872 0.000000 8 H 3.309661 2.855030 0.000000 9 H 3.885764 4.198885 2.520190 0.000000 10 H 3.353826 4.721287 4.078827 2.377932 0.000000 11 H 2.062016 4.078736 4.721504 4.238042 2.483813 12 H 1.069252 2.520319 4.199049 4.954691 4.238132 13 H 3.309034 2.275856 1.724102 2.520545 4.078456 14 H 2.131001 1.724118 2.276102 4.198465 4.720875 11 12 13 14 11 H 0.000000 12 H 2.378055 0.000000 13 H 4.720693 4.198433 0.000000 14 H 4.078677 2.520516 2.855534 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 -1.221714 -0.773939 -0.000242 2 6 0 -1.221650 0.774024 0.000220 3 6 0 0.151209 1.408327 -0.000070 4 6 0 1.266617 0.734558 -0.000102 5 6 0 1.266627 -0.734606 0.000140 6 6 0 0.151111 -1.408385 0.000068 7 1 0 -1.778983 -1.138090 0.861631 8 1 0 -1.779116 1.138351 -0.861452 9 1 0 0.174611 2.477308 -0.000345 10 1 0 2.206421 1.241869 -0.000285 11 1 0 2.206399 -1.241944 0.000217 12 1 0 0.174445 -2.477383 -0.000011 13 1 0 -1.778339 1.137765 0.862650 14 1 0 -1.778635 -1.137751 -0.862488 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1241574 5.0321824 2.6176692 Standard basis: 3-21G (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.4045493546 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 2.89D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\STARTING MATERIALS\cyclohexadiene HF opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000009 -0.000140 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3953321. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -230.538477991 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0009 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 -0.007074392 -0.006570541 -0.000018941 2 6 0.007064828 -0.006583123 -0.000013564 3 6 0.012755417 -0.016497186 0.000037063 4 6 -0.010009886 0.014001404 -0.000023080 5 6 0.009939357 0.013865110 0.000002584 6 6 -0.012682117 -0.016389816 0.000031946 7 1 0.000455531 0.003321324 -0.000057279 8 1 -0.000460736 0.003336286 0.000060594 9 1 0.004345554 -0.001316518 -0.000003823 10 1 0.000930929 0.003733300 0.000000260 11 1 -0.000935072 0.003742576 -0.000006997 12 1 -0.004331432 -0.001314397 -0.000010066 13 1 -0.000458451 0.003330851 -0.000059168 14 1 0.000460469 0.003340730 0.000060470 ------------------------------------------------------------------- Cartesian Forces: Max 0.016497186 RMS 0.006462577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022138925 RMS 0.004236135 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 1 2 3 DE= -1.17D-02 DEPred=-1.05D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.93D-01 DXNew= 8.4853D-01 8.7767D-01 Trust test= 1.12D+00 RLast= 2.93D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02155 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04621 0.04812 0.06587 Eigenvalues --- 0.06913 0.10437 0.10492 0.10752 0.12786 Eigenvalues --- 0.15538 0.16000 0.16000 0.16001 0.21937 Eigenvalues --- 0.22000 0.22227 0.33670 0.33713 0.33722 Eigenvalues --- 0.34110 0.35197 0.37230 0.37230 0.37230 Eigenvalues --- 0.37595 0.42233 0.44420 0.46453 0.46902 Eigenvalues --- 0.55473 RFO step: Lambda=-2.23459299D-03 EMin= 2.15229588D-02 Quartic linear search produced a step of -0.12061. Iteration 1 RMS(Cart)= 0.01365489 RMS(Int)= 0.00005932 Iteration 2 RMS(Cart)= 0.00006199 RMS(Int)= 0.00003447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92523 0.00977 -0.01453 0.03996 0.02537 2.95060 R2 2.85791 0.00144 -0.01334 0.02124 0.00788 2.86579 R3 2.05796 -0.00181 -0.00165 -0.00167 -0.00332 2.05464 R4 2.05797 -0.00181 -0.00165 -0.00169 -0.00333 2.05464 R5 2.85785 0.00144 -0.01335 0.02127 0.00790 2.86575 R6 2.05796 -0.00181 -0.00165 -0.00169 -0.00333 2.05463 R7 2.05798 -0.00181 -0.00165 -0.00168 -0.00333 2.05465 R8 2.46252 0.02214 0.01114 0.02701 0.03819 2.50071 R9 2.02057 0.00432 0.00341 0.00643 0.00984 2.03041 R10 2.77632 0.00440 -0.00887 0.02121 0.01240 2.78871 R11 2.01820 0.00373 0.00368 0.00458 0.00827 2.02647 R12 2.46271 0.02201 0.01110 0.02677 0.03790 2.50061 R13 2.01817 0.00374 0.00370 0.00459 0.00829 2.02646 R14 2.02059 0.00430 0.00340 0.00640 0.00981 2.03040 A1 2.00366 0.00326 0.00543 0.00176 0.00709 2.01076 A2 1.91152 -0.00038 -0.00107 0.00402 0.00296 1.91448 A3 1.91169 -0.00038 -0.00108 0.00397 0.00289 1.91458 A4 1.90082 -0.00219 -0.00299 -0.01075 -0.01371 1.88711 A5 1.90099 -0.00220 -0.00301 -0.01087 -0.01386 1.88714 A6 1.82680 0.00175 0.00250 0.01281 0.01524 1.84204 A7 2.00365 0.00325 0.00545 0.00174 0.00708 2.01074 A8 1.91164 -0.00038 -0.00108 0.00398 0.00290 1.91454 A9 1.91157 -0.00038 -0.00108 0.00402 0.00295 1.91452 A10 1.90099 -0.00220 -0.00301 -0.01084 -0.01383 1.88716 A11 1.90086 -0.00219 -0.00300 -0.01077 -0.01375 1.88711 A12 1.82677 0.00175 0.00250 0.01284 0.01526 1.84203 A13 2.16538 -0.00343 -0.00511 -0.00602 -0.01112 2.15426 A14 2.02550 0.00029 0.00660 -0.00926 -0.00267 2.02283 A15 2.09231 0.00314 -0.00149 0.01528 0.01379 2.10609 A16 2.11420 0.00015 -0.00035 0.00423 0.00397 2.11817 A17 2.10321 0.00089 -0.00230 0.00584 0.00349 2.10670 A18 2.06577 -0.00104 0.00266 -0.01007 -0.00747 2.05831 A19 2.11415 0.00017 -0.00033 0.00425 0.00401 2.11816 A20 2.06582 -0.00105 0.00263 -0.01007 -0.00748 2.05834 A21 2.10321 0.00088 -0.00230 0.00582 0.00347 2.10668 A22 2.16532 -0.00340 -0.00510 -0.00596 -0.01104 2.15428 A23 2.02553 0.00028 0.00659 -0.00928 -0.00269 2.02283 A24 2.09233 0.00312 -0.00149 0.01523 0.01374 2.10607 D1 0.00071 0.00000 -0.00002 0.00001 0.00000 0.00071 D2 2.14535 -0.00084 -0.00093 -0.00990 -0.01085 2.13450 D3 -2.14370 0.00083 0.00087 0.00982 0.01071 -2.13299 D4 2.14504 -0.00083 -0.00090 -0.00973 -0.01065 2.13439 D5 -1.99351 -0.00167 -0.00181 -0.01964 -0.02150 -2.01501 D6 0.00063 0.00000 -0.00001 0.00008 0.00006 0.00069 D7 -2.14398 0.00084 0.00090 0.00997 0.01089 -2.13308 D8 0.00066 0.00000 -0.00001 0.00005 0.00004 0.00070 D9 1.99480 0.00167 0.00179 0.01977 0.02161 2.01640 D10 -0.00049 0.00000 0.00008 0.00001 0.00009 -0.00040 D11 3.14135 0.00000 0.00000 -0.00011 -0.00010 3.14125 D12 -2.15056 -0.00012 0.00001 0.00182 0.00185 -2.14871 D13 0.99129 -0.00013 -0.00006 0.00170 0.00166 0.99295 D14 2.14993 0.00012 0.00011 -0.00197 -0.00188 2.14805 D15 -0.99141 0.00011 0.00004 -0.00209 -0.00207 -0.99348 D16 -0.00052 0.00000 -0.00005 -0.00007 -0.00012 -0.00064 D17 3.14098 0.00000 -0.00001 0.00007 0.00006 3.14105 D18 -2.15087 -0.00012 -0.00009 0.00189 0.00182 -2.14905 D19 0.99063 -0.00011 -0.00005 0.00203 0.00200 0.99264 D20 2.14964 0.00012 0.00001 -0.00193 -0.00194 2.14770 D21 -0.99205 0.00012 0.00006 -0.00179 -0.00175 -0.99380 D22 0.00001 0.00000 0.00007 0.00010 0.00017 0.00018 D23 -3.14156 0.00000 0.00000 0.00009 0.00010 -3.14147 D24 -3.14149 0.00000 0.00002 -0.00004 -0.00002 -3.14151 D25 0.00013 0.00000 -0.00004 -0.00005 -0.00010 0.00003 D26 0.00029 0.00000 -0.00001 -0.00007 -0.00008 0.00021 D27 -3.14147 0.00000 -0.00001 0.00005 0.00004 -3.14143 D28 -3.14132 0.00000 0.00006 -0.00006 -0.00001 -3.14133 D29 0.00010 0.00000 0.00005 0.00007 0.00011 0.00021 D30 -0.00002 0.00000 -0.00007 0.00002 -0.00006 -0.00007 D31 3.14131 0.00000 0.00001 0.00013 0.00014 3.14146 D32 -3.14143 -0.00001 -0.00006 -0.00011 -0.00018 3.14157 D33 -0.00010 0.00000 0.00001 0.00001 0.00002 -0.00008 Item Value Threshold Converged? Maximum Force 0.022139 0.000450 NO RMS Force 0.004236 0.000300 NO Maximum Displacement 0.044650 0.001800 NO RMS Displacement 0.013662 0.001200 NO Predicted change in Energy=-1.346024D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023786 0.057698 0.000082 2 6 0 1.585174 0.057620 0.000018 3 6 0 2.231093 1.429675 -0.000164 4 6 0 1.542413 2.559674 -0.000970 5 6 0 0.066690 2.559728 -0.001540 6 6 0 -0.622032 1.429819 -0.001024 7 1 0 -0.342642 -0.489265 -0.865201 8 1 0 1.951609 -0.488643 0.865734 9 1 0 3.305460 1.442615 0.000317 10 1 0 2.044772 3.507089 -0.001182 11 1 0 -0.435628 3.507161 -0.002339 12 1 0 -1.696395 1.442849 -0.001322 13 1 0 1.951516 -0.488775 -0.865666 14 1 0 -0.342671 -0.487914 0.866202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561388 0.000000 3 C 2.598947 1.516491 0.000000 4 C 2.926792 2.502420 1.323321 0.000000 5 C 2.502398 2.926831 2.441651 1.475723 0.000000 6 C 1.516508 2.598979 2.853125 2.441597 1.323266 7 H 1.087268 2.182695 3.324865 3.687323 3.195281 8 H 2.182738 1.087264 2.123166 3.195443 3.687499 9 H 3.561935 2.208528 1.074445 2.087141 3.426015 10 H 3.997835 3.479952 2.085753 1.072361 2.193240 11 H 3.479923 3.997872 3.380437 2.193257 1.072359 12 H 2.208544 3.561960 3.927510 3.425956 2.087076 13 H 2.182727 1.087273 2.123136 3.195012 3.686822 14 H 1.087266 2.182766 3.324454 3.686912 3.195102 6 7 8 9 10 6 C 0.000000 7 H 2.123145 0.000000 8 H 3.324965 2.873973 0.000000 9 H 3.927514 4.217811 2.512293 0.000000 10 H 3.380369 4.734672 4.089754 2.418964 0.000000 11 H 2.085689 4.089572 4.734860 4.272949 2.480400 12 H 1.074442 2.512370 4.217865 5.001856 4.272870 13 H 3.324419 2.294158 1.731400 2.512639 4.089371 14 H 2.123164 1.731403 2.294280 4.217293 4.734162 11 12 13 14 11 H 0.000000 12 H 2.418868 0.000000 13 H 4.734057 4.217288 0.000000 14 H 4.089454 2.512571 2.874485 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 -1.225988 -0.781737 -0.000214 2 6 0 -1.227347 0.779650 0.000242 3 6 0 0.144177 1.426694 -0.000122 4 6 0 1.274741 0.738941 -0.000072 5 6 0 1.276006 -0.736781 0.000127 6 6 0 0.146662 -1.426430 0.000021 7 1 0 -1.772205 -1.148830 0.865258 8 1 0 -1.774357 1.145854 -0.865100 9 1 0 0.156236 2.501072 -0.000340 10 1 0 2.221743 1.242078 -0.000222 11 1 0 2.223851 -1.238321 0.000312 12 1 0 0.160573 -2.500782 0.000043 13 1 0 -1.773595 1.145327 0.866299 14 1 0 -1.771747 -1.148424 -0.866145 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0251792 4.9891894 2.5808115 Standard basis: 3-21G (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.9207019596 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 3.10D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\STARTING MATERIALS\cyclohexadiene HF opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000002 -0.000444 Ang= 0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3953291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -230.539563798 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002887043 -0.001450443 -0.000003453 2 6 0.002879807 -0.001453840 -0.000001772 3 6 -0.003220340 0.004864207 -0.000002941 4 6 0.001298408 -0.005770454 0.000005070 5 6 -0.001260210 -0.005723613 0.000001753 6 6 0.003188752 0.004799967 -0.000003400 7 1 0.001172644 0.000909740 0.000007060 8 1 -0.001175683 0.000910400 -0.000003250 9 1 -0.000147425 0.000340985 -0.000002445 10 1 0.000125439 0.000202720 0.000001419 11 1 -0.000120991 0.000207667 0.000001832 12 1 0.000143988 0.000335763 -0.000003275 13 1 -0.001173546 0.000914214 0.000004242 14 1 0.001176198 0.000912686 -0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.005770454 RMS 0.001991924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006200064 RMS 0.001131261 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 1 2 3 4 DE= -1.09D-03 DEPred=-1.35D-03 R= 8.07D-01 TightC=F SS= 1.41D+00 RLast= 8.82D-02 DXNew= 1.4270D+00 2.6461D-01 Trust test= 8.07D-01 RLast= 8.82D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02155 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04622 0.04814 0.06491 Eigenvalues --- 0.06572 0.10490 0.10518 0.11092 0.12804 Eigenvalues --- 0.15616 0.16000 0.16000 0.16005 0.21801 Eigenvalues --- 0.21970 0.22000 0.33169 0.33710 0.33716 Eigenvalues --- 0.33723 0.35059 0.37230 0.37230 0.37230 Eigenvalues --- 0.38717 0.42332 0.44558 0.46452 0.46636 Eigenvalues --- 0.69506 RFO step: Lambda=-1.10569706D-04 EMin= 2.15227821D-02 Quartic linear search produced a step of -0.15274. Iteration 1 RMS(Cart)= 0.00335299 RMS(Int)= 0.00000819 Iteration 2 RMS(Cart)= 0.00000765 RMS(Int)= 0.00000345 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95060 -0.00006 -0.00387 0.00609 0.00221 2.95281 R2 2.86579 -0.00060 -0.00120 0.00087 -0.00033 2.86546 R3 2.05464 -0.00086 0.00051 -0.00271 -0.00220 2.05244 R4 2.05464 -0.00086 0.00051 -0.00270 -0.00219 2.05244 R5 2.86575 -0.00058 -0.00121 0.00090 -0.00031 2.86545 R6 2.05463 -0.00086 0.00051 -0.00270 -0.00219 2.05244 R7 2.05465 -0.00086 0.00051 -0.00271 -0.00220 2.05245 R8 2.50071 -0.00620 -0.00583 -0.00319 -0.00902 2.49169 R9 2.03041 -0.00014 -0.00150 0.00182 0.00032 2.03073 R10 2.78871 -0.00135 -0.00189 -0.00038 -0.00227 2.78644 R11 2.02647 0.00024 -0.00126 0.00244 0.00118 2.02765 R12 2.50061 -0.00613 -0.00579 -0.00311 -0.00889 2.49172 R13 2.02646 0.00024 -0.00127 0.00245 0.00118 2.02765 R14 2.03040 -0.00014 -0.00150 0.00182 0.00033 2.03073 A1 2.01076 -0.00066 -0.00108 0.00023 -0.00086 2.00990 A2 1.91448 -0.00036 -0.00045 -0.00371 -0.00417 1.91031 A3 1.91458 -0.00036 -0.00044 -0.00375 -0.00419 1.91039 A4 1.88711 0.00043 0.00209 -0.00151 0.00058 1.88769 A5 1.88714 0.00043 0.00212 -0.00154 0.00057 1.88770 A6 1.84204 0.00065 -0.00233 0.01144 0.00912 1.85115 A7 2.01074 -0.00065 -0.00108 0.00027 -0.00082 2.00991 A8 1.91454 -0.00036 -0.00044 -0.00375 -0.00420 1.91034 A9 1.91452 -0.00036 -0.00045 -0.00373 -0.00418 1.91034 A10 1.88716 0.00043 0.00211 -0.00155 0.00056 1.88772 A11 1.88711 0.00043 0.00210 -0.00153 0.00056 1.88767 A12 1.84203 0.00065 -0.00233 0.01144 0.00912 1.85115 A13 2.15426 -0.00022 0.00170 -0.00300 -0.00130 2.15296 A14 2.02283 0.00046 0.00041 0.00160 0.00200 2.02483 A15 2.10609 -0.00024 -0.00211 0.00141 -0.00070 2.10539 A16 2.11817 0.00089 -0.00061 0.00275 0.00215 2.12032 A17 2.10670 -0.00046 -0.00053 -0.00029 -0.00082 2.10588 A18 2.05831 -0.00043 0.00114 -0.00246 -0.00132 2.05698 A19 2.11816 0.00089 -0.00061 0.00277 0.00216 2.12033 A20 2.05834 -0.00043 0.00114 -0.00250 -0.00136 2.05697 A21 2.10668 -0.00045 -0.00053 -0.00027 -0.00080 2.10589 A22 2.15428 -0.00023 0.00169 -0.00301 -0.00132 2.15296 A23 2.02283 0.00046 0.00041 0.00158 0.00199 2.02482 A24 2.10607 -0.00023 -0.00210 0.00144 -0.00066 2.10541 D1 0.00071 0.00000 0.00000 0.00004 0.00004 0.00075 D2 2.13450 -0.00019 0.00166 -0.00475 -0.00308 2.13141 D3 -2.13299 0.00019 -0.00164 0.00479 0.00315 -2.12984 D4 2.13439 -0.00019 0.00163 -0.00469 -0.00306 2.13133 D5 -2.01501 -0.00038 0.00328 -0.00948 -0.00619 -2.02119 D6 0.00069 0.00000 -0.00001 0.00006 0.00005 0.00074 D7 -2.13308 0.00019 -0.00166 0.00484 0.00318 -2.12991 D8 0.00070 0.00000 -0.00001 0.00006 0.00005 0.00075 D9 2.01640 0.00038 -0.00330 0.00959 0.00628 2.02269 D10 -0.00040 0.00000 -0.00001 -0.00005 -0.00007 -0.00047 D11 3.14125 0.00000 0.00002 -0.00005 -0.00004 3.14121 D12 -2.14871 0.00059 -0.00028 0.00581 0.00553 -2.14318 D13 0.99295 0.00060 -0.00025 0.00581 0.00555 0.99850 D14 2.14805 -0.00060 0.00029 -0.00599 -0.00570 2.14235 D15 -0.99348 -0.00060 0.00032 -0.00599 -0.00567 -0.99915 D16 -0.00064 0.00000 0.00002 0.00000 0.00002 -0.00062 D17 3.14105 0.00000 -0.00001 0.00002 0.00001 3.14106 D18 -2.14905 0.00060 -0.00028 0.00592 0.00564 -2.14341 D19 0.99264 0.00060 -0.00031 0.00594 0.00563 0.99827 D20 2.14770 -0.00060 0.00030 -0.00587 -0.00557 2.14213 D21 -0.99380 -0.00060 0.00027 -0.00585 -0.00558 -0.99938 D22 0.00018 0.00000 -0.00003 -0.00004 -0.00007 0.00011 D23 -3.14147 0.00000 -0.00001 -0.00004 -0.00005 -3.14152 D24 -3.14151 0.00000 0.00000 -0.00006 -0.00005 -3.14157 D25 0.00003 0.00000 0.00001 -0.00005 -0.00004 -0.00001 D26 0.00021 0.00000 0.00001 0.00003 0.00004 0.00026 D27 -3.14143 0.00000 -0.00001 0.00000 0.00000 -3.14144 D28 -3.14133 0.00000 0.00000 0.00003 0.00003 -3.14130 D29 0.00021 0.00000 -0.00002 0.00000 -0.00002 0.00019 D30 -0.00007 0.00000 0.00001 0.00002 0.00003 -0.00005 D31 3.14146 0.00000 -0.00002 0.00002 0.00000 3.14146 D32 3.14157 0.00000 0.00003 0.00005 0.00008 -3.14154 D33 -0.00008 0.00000 0.00000 0.00005 0.00005 -0.00003 Item Value Threshold Converged? Maximum Force 0.006200 0.000450 NO RMS Force 0.001131 0.000300 NO Maximum Displacement 0.009639 0.001800 NO RMS Displacement 0.003353 0.001200 NO Predicted change in Energy=-9.220050D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023187 0.057722 0.000087 2 6 0 1.585746 0.057673 0.000004 3 6 0 2.230438 1.430125 -0.000180 4 6 0 1.541829 2.554573 -0.000946 5 6 0 0.067307 2.554630 -0.001551 6 6 0 -0.621402 1.430228 -0.001062 7 1 0 -0.338582 -0.486817 -0.867221 8 1 0 1.947513 -0.486109 0.867785 9 1 0 3.304933 1.446126 0.000278 10 1 0 2.043228 3.503201 -0.001116 11 1 0 -0.434009 3.503303 -0.002313 12 1 0 -1.695896 1.446298 -0.001388 13 1 0 1.947419 -0.486245 -0.867740 14 1 0 -0.338567 -0.485377 0.868306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562558 0.000000 3 C 2.599124 1.516329 0.000000 4 C 2.922420 2.497287 1.318547 0.000000 5 C 2.497298 2.922406 2.437961 1.474522 0.000000 6 C 1.516334 2.599117 2.851840 2.437974 1.318560 7 H 1.086104 2.179814 3.320586 3.679189 3.188186 8 H 2.179835 1.086102 2.122584 3.188263 3.679268 9 H 3.563358 2.209843 1.074614 2.082593 3.422136 10 H 3.993981 3.475767 2.081512 1.072984 2.191814 11 H 3.475782 3.993968 3.375997 2.191809 1.072986 12 H 2.209840 3.563348 3.926367 3.422153 2.082614 13 H 2.179837 1.086109 2.122553 3.187853 3.678590 14 H 1.086106 2.179869 3.320121 3.678693 3.187950 6 7 8 9 10 6 C 0.000000 7 H 2.122564 0.000000 8 H 3.320627 2.869927 0.000000 9 H 3.926368 4.214739 2.515689 0.000000 10 H 3.376014 4.726881 4.083962 2.413185 0.000000 11 H 2.081528 4.083899 4.726958 4.267514 2.477237 12 H 1.074614 2.515730 4.214746 5.000829 4.267539 13 H 3.320066 2.286002 1.735525 2.516019 4.083613 14 H 2.122578 1.735527 2.286080 4.214175 4.726266 11 12 13 14 11 H 0.000000 12 H 2.413219 0.000000 13 H 4.726167 4.214146 0.000000 14 H 4.083706 2.515964 2.870468 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 -1.225787 -0.780959 -0.000235 2 6 0 -1.225367 0.781599 0.000249 3 6 0 0.147278 1.425879 -0.000104 4 6 0 1.271520 0.736932 -0.000091 5 6 0 1.271134 -0.737591 0.000136 6 6 0 0.146525 -1.425961 0.000046 7 1 0 -1.769991 -1.142788 0.867259 8 1 0 -1.769484 1.143752 -0.867161 9 1 0 0.163602 2.500369 -0.000294 10 1 0 2.220299 1.238045 -0.000278 11 1 0 2.219657 -1.239192 0.000283 12 1 0 0.162273 -2.500460 0.000088 13 1 0 -1.768732 1.143212 0.868364 14 1 0 -1.769439 -1.142327 -0.868268 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0291655 5.0069334 2.5869879 Standard basis: 3-21G (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1677474409 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 3.05D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\STARTING MATERIALS\cyclohexadiene HF opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000001 0.000561 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=3953347. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -230.539665213 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001507091 -0.000426633 -0.000002716 2 6 0.001507262 -0.000433250 -0.000003469 3 6 -0.000121763 0.000006250 0.000002796 4 6 -0.000435475 0.000094468 -0.000000211 5 6 0.000425585 0.000085062 0.000004761 6 6 0.000131285 0.000016018 -0.000000724 7 1 0.000326496 0.000182459 0.000039858 8 1 -0.000327469 0.000183968 -0.000037718 9 1 -0.000230224 0.000011011 -0.000000737 10 1 -0.000154125 -0.000052365 -0.000000315 11 1 0.000153002 -0.000054132 -0.000001075 12 1 0.000230464 0.000013672 -0.000002817 13 1 -0.000326462 0.000186404 0.000037022 14 1 0.000328513 0.000187068 -0.000034656 ------------------------------------------------------------------- Cartesian Forces: Max 0.001507262 RMS 0.000379921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000683921 RMS 0.000158310 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.01D-04 DEPred=-9.22D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.88D-02 DXNew= 1.4270D+00 8.6285D-02 Trust test= 1.10D+00 RLast= 2.88D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02155 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04641 0.04836 0.06067 Eigenvalues --- 0.06593 0.10337 0.10459 0.10492 0.12785 Eigenvalues --- 0.15617 0.15953 0.16000 0.16000 0.21987 Eigenvalues --- 0.22000 0.22414 0.33224 0.33695 0.33714 Eigenvalues --- 0.33722 0.34880 0.37230 0.37230 0.37230 Eigenvalues --- 0.38455 0.42336 0.44013 0.46451 0.46470 Eigenvalues --- 0.71464 RFO step: Lambda=-7.83654132D-06 EMin= 2.15227750D-02 Quartic linear search produced a step of 0.10873. Iteration 1 RMS(Cart)= 0.00090016 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95281 0.00060 0.00024 0.00217 0.00242 2.95522 R2 2.86546 -0.00005 -0.00004 0.00032 0.00028 2.86574 R3 2.05244 -0.00023 -0.00024 -0.00057 -0.00080 2.05164 R4 2.05244 -0.00023 -0.00024 -0.00056 -0.00080 2.05164 R5 2.86545 -0.00005 -0.00003 0.00032 0.00028 2.86573 R6 2.05244 -0.00023 -0.00024 -0.00056 -0.00080 2.05163 R7 2.05245 -0.00023 -0.00024 -0.00056 -0.00080 2.05165 R8 2.49169 -0.00001 -0.00098 0.00079 -0.00019 2.49150 R9 2.03073 -0.00023 0.00003 -0.00072 -0.00069 2.03004 R10 2.78644 -0.00068 -0.00025 -0.00135 -0.00159 2.78485 R11 2.02765 -0.00012 0.00013 -0.00043 -0.00030 2.02735 R12 2.49172 -0.00003 -0.00097 0.00074 -0.00023 2.49149 R13 2.02765 -0.00012 0.00013 -0.00043 -0.00030 2.02735 R14 2.03073 -0.00023 0.00004 -0.00073 -0.00069 2.03004 A1 2.00990 -0.00019 -0.00009 -0.00068 -0.00078 2.00912 A2 1.91031 -0.00011 -0.00045 -0.00129 -0.00175 1.90857 A3 1.91039 -0.00011 -0.00046 -0.00130 -0.00176 1.90863 A4 1.88769 0.00015 0.00006 0.00080 0.00086 1.88855 A5 1.88770 0.00015 0.00006 0.00078 0.00084 1.88854 A6 1.85115 0.00014 0.00099 0.00197 0.00296 1.85412 A7 2.00991 -0.00020 -0.00009 -0.00070 -0.00079 2.00912 A8 1.91034 -0.00011 -0.00046 -0.00130 -0.00175 1.90859 A9 1.91034 -0.00011 -0.00045 -0.00128 -0.00173 1.90861 A10 1.88772 0.00015 0.00006 0.00079 0.00084 1.88856 A11 1.88767 0.00015 0.00006 0.00080 0.00085 1.88853 A12 1.85115 0.00014 0.00099 0.00197 0.00296 1.85411 A13 2.15296 0.00014 -0.00014 0.00083 0.00069 2.15365 A14 2.02483 -0.00006 0.00022 -0.00052 -0.00030 2.02453 A15 2.10539 -0.00009 -0.00008 -0.00031 -0.00039 2.10501 A16 2.12032 0.00006 0.00023 -0.00014 0.00010 2.12042 A17 2.10588 0.00009 -0.00009 0.00093 0.00084 2.10672 A18 2.05698 -0.00014 -0.00014 -0.00079 -0.00094 2.05605 A19 2.12033 0.00005 0.00024 -0.00015 0.00009 2.12042 A20 2.05697 -0.00014 -0.00015 -0.00077 -0.00092 2.05605 A21 2.10589 0.00008 -0.00009 0.00092 0.00083 2.10672 A22 2.15296 0.00014 -0.00014 0.00084 0.00069 2.15365 A23 2.02482 -0.00005 0.00022 -0.00050 -0.00029 2.02453 A24 2.10541 -0.00009 -0.00007 -0.00034 -0.00041 2.10500 D1 0.00075 0.00000 0.00000 0.00005 0.00006 0.00081 D2 2.13141 -0.00002 -0.00034 -0.00042 -0.00076 2.13066 D3 -2.12984 0.00002 0.00034 0.00050 0.00084 -2.12900 D4 2.13133 -0.00002 -0.00033 -0.00038 -0.00071 2.13062 D5 -2.02119 -0.00005 -0.00067 -0.00086 -0.00153 -2.02272 D6 0.00074 0.00000 0.00001 0.00006 0.00007 0.00081 D7 -2.12991 0.00003 0.00035 0.00052 0.00087 -2.12904 D8 0.00075 0.00000 0.00001 0.00005 0.00005 0.00081 D9 2.02269 0.00005 0.00068 0.00097 0.00165 2.02434 D10 -0.00047 0.00000 -0.00001 -0.00006 -0.00007 -0.00054 D11 3.14121 0.00000 0.00000 -0.00007 -0.00007 3.14114 D12 -2.14318 0.00016 0.00060 0.00148 0.00208 -2.14110 D13 0.99850 0.00016 0.00060 0.00147 0.00208 1.00058 D14 2.14235 -0.00016 -0.00062 -0.00163 -0.00225 2.14010 D15 -0.99915 -0.00016 -0.00062 -0.00164 -0.00226 -1.00141 D16 -0.00062 0.00000 0.00000 -0.00002 -0.00002 -0.00064 D17 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D18 -2.14341 0.00016 0.00061 0.00155 0.00216 -2.14124 D19 0.99827 0.00016 0.00061 0.00157 0.00218 1.00045 D20 2.14213 -0.00016 -0.00061 -0.00156 -0.00217 2.13996 D21 -0.99938 -0.00016 -0.00061 -0.00154 -0.00215 -1.00153 D22 0.00011 0.00000 -0.00001 0.00000 -0.00001 0.00010 D23 -3.14152 0.00000 -0.00001 0.00003 0.00002 -3.14150 D24 -3.14157 0.00000 -0.00001 -0.00003 -0.00003 3.14159 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D27 -3.14144 0.00000 0.00000 0.00006 0.00005 -3.14138 D28 -3.14130 0.00000 0.00000 -0.00003 -0.00003 -3.14133 D29 0.00019 0.00000 0.00000 0.00003 0.00002 0.00022 D30 -0.00005 0.00000 0.00000 0.00004 0.00004 0.00000 D31 3.14146 0.00000 0.00000 0.00004 0.00004 3.14150 D32 -3.14154 0.00000 0.00001 -0.00002 -0.00001 -3.14155 D33 -0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00004 Item Value Threshold Converged? Maximum Force 0.000684 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.002629 0.001800 NO RMS Displacement 0.000900 0.001200 YES Predicted change in Energy=-4.952296D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022552 0.057126 0.000097 2 6 0 1.586389 0.057062 -0.000016 3 6 0 2.230068 1.430156 -0.000172 4 6 0 1.541401 2.554451 -0.000915 5 6 0 0.067722 2.554507 -0.001534 6 6 0 -0.621023 1.430270 -0.001079 7 1 0 -0.337310 -0.486886 -0.867802 8 1 0 1.946231 -0.486166 0.868381 9 1 0 3.304190 1.446671 0.000268 10 1 0 2.041836 3.503409 -0.001084 11 1 0 -0.432645 3.503501 -0.002328 12 1 0 -1.695144 1.446870 -0.001455 13 1 0 1.946126 -0.486273 -0.868397 14 1 0 -0.337249 -0.485366 0.868977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563836 0.000000 3 C 2.599680 1.516479 0.000000 4 C 2.922933 2.497794 1.318447 0.000000 5 C 2.497790 2.922941 2.437192 1.473679 0.000000 6 C 1.516482 2.599686 2.851091 2.437183 1.318438 7 H 1.085679 2.179346 3.319527 3.678421 3.188188 8 H 2.179363 1.085678 2.123025 3.188246 3.678483 9 H 3.563703 2.209491 1.074249 2.081971 3.420823 10 H 3.994293 3.476311 2.081781 1.072826 2.190329 11 H 3.476307 3.994301 3.374730 2.190332 1.072826 12 H 2.209496 3.563709 3.925247 3.420813 2.081960 13 H 2.179381 1.085685 2.123002 3.187841 3.677798 14 H 1.085683 2.179394 3.318999 3.677843 3.187887 6 7 8 9 10 6 C 0.000000 7 H 2.123015 0.000000 8 H 3.319561 2.868604 0.000000 9 H 3.925248 4.213396 2.516650 0.000000 10 H 3.374719 4.725885 4.084338 2.413237 0.000000 11 H 2.081771 4.084277 4.725952 4.265500 2.474481 12 H 1.074249 2.516681 4.213413 4.999334 4.265486 13 H 3.318981 2.283435 1.736779 2.516980 4.083988 14 H 2.123014 1.736780 2.283480 4.212778 4.725186 11 12 13 14 11 H 0.000000 12 H 2.413221 0.000000 13 H 4.725137 4.212775 0.000000 14 H 4.084034 2.516956 2.869193 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 -1.225885 -0.782132 -0.000254 2 6 0 -1.226163 0.781705 0.000266 3 6 0 0.146842 1.425572 -0.000103 4 6 0 1.271232 0.737060 -0.000105 5 6 0 1.271491 -0.736619 0.000130 6 6 0 0.147348 -1.425519 0.000061 7 1 0 -1.769410 -1.142294 0.867825 8 1 0 -1.769878 1.141699 -0.867763 9 1 0 0.163209 2.499697 -0.000270 10 1 0 2.220121 1.237625 -0.000284 11 1 0 2.220553 -1.236855 0.000315 12 1 0 0.164095 -2.499637 0.000149 13 1 0 -1.769110 1.141141 0.869015 14 1 0 -1.768766 -1.141781 -0.868955 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0310927 5.0051361 2.5871338 Standard basis: 3-21G (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1776207760 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 3.05D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\STARTING MATERIALS\cyclohexadiene HF opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000001 -0.000219 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=3953347. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -230.539670457 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000460707 0.000135546 -0.000000562 2 6 0.000459725 0.000135622 -0.000001031 3 6 -0.000013451 -0.000191175 0.000001247 4 6 -0.000262974 0.000050582 -0.000000176 5 6 0.000269530 0.000058786 0.000000959 6 6 0.000008211 -0.000201647 -0.000001657 7 1 -0.000007220 0.000007280 0.000009942 8 1 0.000005777 0.000007756 -0.000008694 9 1 0.000068037 0.000008988 0.000000058 10 1 0.000050912 -0.000021366 0.000000692 11 1 -0.000050173 -0.000020769 0.000000259 12 1 -0.000068456 0.000007859 -0.000002043 13 1 0.000005878 0.000011230 0.000006747 14 1 -0.000005088 0.000011308 -0.000005742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460707 RMS 0.000129272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000421529 RMS 0.000064172 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.24D-06 DEPred=-4.95D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 9.80D-03 DXNew= 1.4270D+00 2.9397D-02 Trust test= 1.06D+00 RLast= 9.80D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04650 0.04845 0.05947 Eigenvalues --- 0.06602 0.10266 0.10443 0.10480 0.12776 Eigenvalues --- 0.15756 0.16000 0.16000 0.16338 0.21992 Eigenvalues --- 0.22000 0.23197 0.31894 0.33713 0.33722 Eigenvalues --- 0.33789 0.35416 0.37230 0.37230 0.37230 Eigenvalues --- 0.37658 0.41809 0.42336 0.46453 0.47996 Eigenvalues --- 0.69469 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.70973705D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06931 -0.06931 Iteration 1 RMS(Cart)= 0.00021315 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95522 0.00042 0.00017 0.00106 0.00123 2.95645 R2 2.86574 -0.00016 0.00002 -0.00033 -0.00031 2.86542 R3 2.05164 -0.00001 -0.00006 -0.00007 -0.00012 2.05151 R4 2.05164 -0.00001 -0.00006 -0.00006 -0.00012 2.05152 R5 2.86573 -0.00016 0.00002 -0.00033 -0.00031 2.86542 R6 2.05163 -0.00001 -0.00006 -0.00006 -0.00012 2.05151 R7 2.05165 -0.00001 -0.00006 -0.00006 -0.00012 2.05153 R8 2.49150 0.00008 -0.00001 0.00007 0.00006 2.49156 R9 2.03004 0.00007 -0.00005 0.00022 0.00017 2.03020 R10 2.78485 -0.00011 -0.00011 -0.00028 -0.00039 2.78446 R11 2.02735 0.00000 -0.00002 0.00003 0.00000 2.02735 R12 2.49149 0.00009 -0.00002 0.00010 0.00008 2.49157 R13 2.02735 0.00001 -0.00002 0.00003 0.00000 2.02735 R14 2.03004 0.00007 -0.00005 0.00022 0.00017 2.03020 A1 2.00912 -0.00002 -0.00005 -0.00002 -0.00007 2.00905 A2 1.90857 0.00001 -0.00012 -0.00002 -0.00014 1.90843 A3 1.90863 0.00001 -0.00012 -0.00002 -0.00015 1.90848 A4 1.88855 0.00000 0.00006 -0.00004 0.00002 1.88857 A5 1.88854 0.00000 0.00006 -0.00004 0.00002 1.88856 A6 1.85412 0.00000 0.00021 0.00015 0.00036 1.85447 A7 2.00912 -0.00001 -0.00006 -0.00001 -0.00007 2.00905 A8 1.90859 0.00001 -0.00012 -0.00003 -0.00015 1.90844 A9 1.90861 0.00001 -0.00012 -0.00002 -0.00014 1.90847 A10 1.88856 0.00000 0.00006 -0.00004 0.00002 1.88858 A11 1.88853 0.00000 0.00006 -0.00004 0.00002 1.88855 A12 1.85411 0.00000 0.00021 0.00016 0.00036 1.85447 A13 2.15365 -0.00004 0.00005 -0.00019 -0.00015 2.15350 A14 2.02453 0.00003 -0.00002 0.00013 0.00011 2.02464 A15 2.10501 0.00001 -0.00003 0.00006 0.00003 2.10504 A16 2.12042 0.00005 0.00001 0.00021 0.00022 2.12063 A17 2.10672 -0.00008 0.00006 -0.00044 -0.00039 2.10634 A18 2.05605 0.00003 -0.00006 0.00023 0.00017 2.05622 A19 2.12042 0.00005 0.00001 0.00021 0.00022 2.12063 A20 2.05605 0.00003 -0.00006 0.00023 0.00016 2.05621 A21 2.10672 -0.00008 0.00006 -0.00044 -0.00038 2.10634 A22 2.15365 -0.00004 0.00005 -0.00020 -0.00015 2.15350 A23 2.02453 0.00003 -0.00002 0.00013 0.00011 2.02464 A24 2.10500 0.00001 -0.00003 0.00007 0.00004 2.10504 D1 0.00081 0.00000 0.00000 0.00006 0.00007 0.00088 D2 2.13066 0.00000 -0.00005 -0.00002 -0.00007 2.13058 D3 -2.12900 0.00001 0.00006 0.00014 0.00020 -2.12881 D4 2.13062 0.00000 -0.00005 -0.00001 -0.00006 2.13056 D5 -2.02272 -0.00001 -0.00011 -0.00010 -0.00020 -2.02292 D6 0.00081 0.00000 0.00000 0.00006 0.00007 0.00087 D7 -2.12904 0.00001 0.00006 0.00015 0.00021 -2.12883 D8 0.00081 0.00000 0.00000 0.00006 0.00007 0.00088 D9 2.02434 0.00001 0.00011 0.00022 0.00034 2.02467 D10 -0.00054 0.00000 0.00000 -0.00007 -0.00007 -0.00061 D11 3.14114 0.00000 0.00000 -0.00005 -0.00006 3.14108 D12 -2.14110 0.00000 0.00014 0.00000 0.00014 -2.14096 D13 1.00058 0.00000 0.00014 0.00001 0.00016 1.00073 D14 2.14010 0.00000 -0.00016 -0.00014 -0.00030 2.13980 D15 -1.00141 0.00000 -0.00016 -0.00013 -0.00028 -1.00169 D16 -0.00064 0.00000 0.00000 -0.00002 -0.00002 -0.00066 D17 3.14106 0.00000 0.00000 -0.00002 -0.00002 3.14104 D18 -2.14124 0.00000 0.00015 0.00006 0.00021 -2.14103 D19 1.00045 0.00000 0.00015 0.00006 0.00021 1.00066 D20 2.13996 0.00000 -0.00015 -0.00008 -0.00023 2.13972 D21 -1.00153 0.00000 -0.00015 -0.00008 -0.00023 -1.00176 D22 0.00010 0.00000 0.00000 -0.00003 -0.00003 0.00007 D23 -3.14150 0.00000 0.00000 -0.00002 -0.00002 -3.14151 D24 3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14156 D25 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D26 0.00026 0.00000 0.00000 0.00003 0.00003 0.00029 D27 -3.14138 0.00000 0.00000 0.00002 0.00002 -3.14136 D28 -3.14133 0.00000 0.00000 0.00002 0.00002 -3.14131 D29 0.00022 0.00000 0.00000 0.00001 0.00001 0.00022 D30 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D31 3.14150 0.00000 0.00000 0.00000 0.00001 3.14151 D32 -3.14155 0.00000 0.00000 0.00003 0.00003 -3.14152 D33 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00003 Item Value Threshold Converged? Maximum Force 0.000422 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.000620 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-4.047450D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5638 -DE/DX = 0.0004 ! ! R2 R(1,6) 1.5165 -DE/DX = -0.0002 ! ! R3 R(1,7) 1.0857 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0857 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5165 -DE/DX = -0.0002 ! ! R6 R(2,8) 1.0857 -DE/DX = 0.0 ! ! R7 R(2,13) 1.0857 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3184 -DE/DX = 0.0001 ! ! R9 R(3,9) 1.0742 -DE/DX = 0.0001 ! ! R10 R(4,5) 1.4737 -DE/DX = -0.0001 ! ! R11 R(4,10) 1.0728 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3184 -DE/DX = 0.0001 ! ! R13 R(5,11) 1.0728 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0742 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 115.1142 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.3528 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.3563 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.2057 -DE/DX = 0.0 ! ! A5 A(6,1,14) 108.2054 -DE/DX = 0.0 ! ! A6 A(7,1,14) 106.233 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.1139 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.3542 -DE/DX = 0.0 ! ! A9 A(1,2,13) 109.3552 -DE/DX = 0.0 ! ! A10 A(3,2,8) 108.2068 -DE/DX = 0.0 ! ! A11 A(3,2,13) 108.2046 -DE/DX = 0.0 ! ! A12 A(8,2,13) 106.2328 -DE/DX = 0.0 ! ! A13 A(2,3,4) 123.395 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.9971 -DE/DX = 0.0 ! ! A15 A(4,3,9) 120.6079 -DE/DX = 0.0 ! ! A16 A(3,4,5) 121.491 -DE/DX = 0.0001 ! ! A17 A(3,4,10) 120.7062 -DE/DX = -0.0001 ! ! A18 A(5,4,10) 117.8028 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.4909 -DE/DX = 0.0001 ! ! A20 A(4,5,11) 117.8031 -DE/DX = 0.0 ! ! A21 A(6,5,11) 120.7061 -DE/DX = -0.0001 ! ! A22 A(1,6,5) 123.3951 -DE/DX = 0.0 ! ! A23 A(1,6,12) 115.9973 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.6077 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0464 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 122.0777 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -121.9828 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 122.0755 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -115.8933 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 0.0463 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -121.9849 -DE/DX = 0.0 ! ! D8 D(14,1,2,8) 0.0463 -DE/DX = 0.0 ! ! D9 D(14,1,2,13) 115.9859 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -0.031 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 179.974 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -122.6761 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 57.3288 -DE/DX = 0.0 ! ! D14 D(14,1,6,5) 122.6185 -DE/DX = 0.0 ! ! D15 D(14,1,6,12) -57.3765 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -0.0366 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 179.9693 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -122.6842 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 57.3217 -DE/DX = 0.0 ! ! D20 D(13,2,3,4) 122.6106 -DE/DX = 0.0 ! ! D21 D(13,2,3,9) -57.3835 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0058 -DE/DX = 0.0 ! ! D23 D(2,3,4,10) -179.9944 -DE/DX = 0.0 ! ! D24 D(9,3,4,5) 179.9997 -DE/DX = 0.0 ! ! D25 D(9,3,4,10) -0.0006 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 0.0148 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) -179.9879 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -179.9849 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) 0.0124 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -0.0002 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) 179.9947 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) -179.9974 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -0.0026 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022552 0.057126 0.000097 2 6 0 1.586389 0.057062 -0.000016 3 6 0 2.230068 1.430156 -0.000172 4 6 0 1.541401 2.554451 -0.000915 5 6 0 0.067722 2.554507 -0.001534 6 6 0 -0.621023 1.430270 -0.001079 7 1 0 -0.337310 -0.486886 -0.867802 8 1 0 1.946231 -0.486166 0.868381 9 1 0 3.304190 1.446671 0.000268 10 1 0 2.041836 3.503409 -0.001084 11 1 0 -0.432645 3.503501 -0.002328 12 1 0 -1.695144 1.446870 -0.001455 13 1 0 1.946126 -0.486273 -0.868397 14 1 0 -0.337249 -0.485366 0.868977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563836 0.000000 3 C 2.599680 1.516479 0.000000 4 C 2.922933 2.497794 1.318447 0.000000 5 C 2.497790 2.922941 2.437192 1.473679 0.000000 6 C 1.516482 2.599686 2.851091 2.437183 1.318438 7 H 1.085679 2.179346 3.319527 3.678421 3.188188 8 H 2.179363 1.085678 2.123025 3.188246 3.678483 9 H 3.563703 2.209491 1.074249 2.081971 3.420823 10 H 3.994293 3.476311 2.081781 1.072826 2.190329 11 H 3.476307 3.994301 3.374730 2.190332 1.072826 12 H 2.209496 3.563709 3.925247 3.420813 2.081960 13 H 2.179381 1.085685 2.123002 3.187841 3.677798 14 H 1.085683 2.179394 3.318999 3.677843 3.187887 6 7 8 9 10 6 C 0.000000 7 H 2.123015 0.000000 8 H 3.319561 2.868604 0.000000 9 H 3.925248 4.213396 2.516650 0.000000 10 H 3.374719 4.725885 4.084338 2.413237 0.000000 11 H 2.081771 4.084277 4.725952 4.265500 2.474481 12 H 1.074249 2.516681 4.213413 4.999334 4.265486 13 H 3.318981 2.283435 1.736779 2.516980 4.083988 14 H 2.123014 1.736780 2.283480 4.212778 4.725186 11 12 13 14 11 H 0.000000 12 H 2.413221 0.000000 13 H 4.725137 4.212775 0.000000 14 H 4.084034 2.516956 2.869193 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 -1.225885 -0.782132 -0.000254 2 6 0 -1.226163 0.781705 0.000266 3 6 0 0.146842 1.425572 -0.000103 4 6 0 1.271232 0.737060 -0.000105 5 6 0 1.271491 -0.736619 0.000130 6 6 0 0.147348 -1.425519 0.000061 7 1 0 -1.769410 -1.142294 0.867825 8 1 0 -1.769878 1.141699 -0.867763 9 1 0 0.163209 2.499697 -0.000270 10 1 0 2.220121 1.237625 -0.000284 11 1 0 2.220553 -1.236855 0.000315 12 1 0 0.164095 -2.499637 0.000149 13 1 0 -1.769110 1.141141 0.869015 14 1 0 -1.768766 -1.141781 -0.868955 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0310927 5.0051361 2.5871338 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16981 -11.16947 -11.16834 -11.16812 -11.16324 Alpha occ. eigenvalues -- -11.16271 -1.12516 -1.01446 -1.00490 -0.85583 Alpha occ. eigenvalues -- -0.80135 -0.69036 -0.65402 -0.62314 -0.59197 Alpha occ. eigenvalues -- -0.58208 -0.53235 -0.51328 -0.46870 -0.45001 Alpha occ. eigenvalues -- -0.42894 -0.29886 Alpha virt. eigenvalues -- 0.13780 0.26102 0.29176 0.30297 0.30694 Alpha virt. eigenvalues -- 0.32733 0.35383 0.35469 0.38244 0.42233 Alpha virt. eigenvalues -- 0.42668 0.44783 0.46464 0.55736 0.70350 Alpha virt. eigenvalues -- 0.79685 0.88180 0.91806 0.93988 0.98118 Alpha virt. eigenvalues -- 1.02444 1.04401 1.05380 1.07919 1.10933 Alpha virt. eigenvalues -- 1.11173 1.13615 1.13904 1.20277 1.24140 Alpha virt. eigenvalues -- 1.31897 1.32476 1.33573 1.36321 1.39275 Alpha virt. eigenvalues -- 1.41940 1.43941 1.44487 1.45711 1.54901 Alpha virt. eigenvalues -- 1.63538 1.70842 1.74623 1.81462 2.01509 Alpha virt. eigenvalues -- 2.20012 2.28926 2.89407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.409717 0.248154 -0.058233 0.002095 -0.086827 0.279491 2 C 0.248154 5.409720 0.279489 -0.086826 0.002095 -0.058232 3 C -0.058233 0.279489 5.250681 0.556177 -0.099265 -0.007357 4 C 0.002095 -0.086826 0.556177 5.207148 0.339163 -0.099266 5 C -0.086827 0.002095 -0.099265 0.339163 5.207153 0.556173 6 C 0.279491 -0.058232 -0.007357 -0.099266 0.556173 5.250683 7 H 0.389079 -0.041133 0.003114 -0.000160 0.001676 -0.050969 8 H -0.041129 0.389077 -0.050966 0.001677 -0.000160 0.003114 9 H 0.001982 -0.036928 0.403413 -0.041197 0.002729 -0.000159 10 H 0.000081 0.002200 -0.037228 0.401636 -0.032102 0.002029 11 H 0.002200 0.000081 0.002028 -0.032102 0.401636 -0.037229 12 H -0.036927 0.001982 -0.000159 0.002729 -0.041198 0.403414 13 H -0.041134 0.389071 -0.050981 0.001670 -0.000158 0.003113 14 H 0.389069 -0.041131 0.003113 -0.000158 0.001670 -0.050977 7 8 9 10 11 12 1 C 0.389079 -0.041129 0.001982 0.000081 0.002200 -0.036927 2 C -0.041133 0.389077 -0.036928 0.002200 0.000081 0.001982 3 C 0.003114 -0.050966 0.403413 -0.037228 0.002028 -0.000159 4 C -0.000160 0.001677 -0.041197 0.401636 -0.032102 0.002729 5 C 0.001676 -0.000160 0.002729 -0.032102 0.401636 -0.041198 6 C -0.050969 0.003114 -0.000159 0.002029 -0.037229 0.403414 7 H 0.506412 0.002164 -0.000031 -0.000001 -0.000045 -0.000805 8 H 0.002164 0.506410 -0.000805 -0.000045 -0.000001 -0.000031 9 H -0.000031 -0.000805 0.450306 -0.002129 -0.000035 0.000002 10 H -0.000001 -0.000045 -0.002129 0.437330 -0.000688 -0.000035 11 H -0.000045 -0.000001 -0.000035 -0.000688 0.437329 -0.002129 12 H -0.000805 -0.000031 0.000002 -0.000035 -0.002129 0.450306 13 H -0.005713 -0.029264 -0.000801 -0.000045 -0.000001 -0.000031 14 H -0.029264 -0.005713 -0.000031 -0.000001 -0.000045 -0.000801 13 14 1 C -0.041134 0.389069 2 C 0.389071 -0.041131 3 C -0.050981 0.003113 4 C 0.001670 -0.000158 5 C -0.000158 0.001670 6 C 0.003113 -0.050977 7 H -0.005713 -0.029264 8 H -0.029264 -0.005713 9 H -0.000801 -0.000031 10 H -0.000045 -0.000001 11 H -0.000001 -0.000045 12 H -0.000031 -0.000801 13 H 0.506423 0.002168 14 H 0.002168 0.506421 Mulliken charges: 1 1 C -0.457618 2 C -0.457619 3 C -0.193828 4 C -0.252586 5 C -0.252587 6 C -0.193828 7 H 0.225674 8 H 0.225671 9 H 0.223682 10 H 0.228997 11 H 0.228998 12 H 0.223682 13 H 0.225683 14 H 0.225680 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006264 2 C -0.006265 3 C 0.029854 4 C -0.023589 5 C -0.023589 6 C 0.029853 Electronic spatial extent (au): = 517.7744 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5067 Y= -0.0001 Z= 0.0000 Tot= 0.5067 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5469 YY= -34.7169 ZZ= -40.4233 XY= 0.0000 XZ= 0.0000 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0155 YY= 1.8455 ZZ= -3.8610 XY= 0.0000 XZ= 0.0000 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.4479 YYY= 0.0000 ZZZ= 0.0002 XYY= 0.1270 XXY= 0.0009 XXZ= 0.0000 XZZ= -4.6941 YZZ= -0.0009 YYZ= -0.0006 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -313.5298 YYYY= -299.4508 ZZZZ= -54.6325 XXXY= 0.0006 XXXZ= 0.0007 YYYX= -0.0025 YYYZ= -0.0066 ZZZX= -0.0003 ZZZY= 0.0038 XXYY= -104.9080 XXZZ= -64.4104 YYZZ= -68.1807 XXYZ= -0.0056 YYXZ= 0.0001 ZZXY= 0.0008 N-N= 2.181776207760D+02 E-N=-9.723118423645D+02 KE= 2.301514523502D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RHF|3-21G|C6H8|HS3911|13-Mar-2014| 0||# opt freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,0 .022552302,0.0571258996,0.0000969981|C,1.5863887003,0.0570623147,-0.00 00156065|C,2.2300676112,1.4301557124,-0.0001716041|C,1.5414012039,2.55 44513285,-0.0009149781|C,0.0677220557,2.5545071071,-0.0015340343|C,-0. 6210233875,1.4302703157,-0.0010786452|H,-0.3373095409,-0.4868862299,-0 .8678020285|H,1.9462309577,-0.48616563,0.8683813785|H,3.3041897842,1.4 466705186,0.0002675231|H,2.0418361128,3.5034093085,-0.0010839937|H,-0. 4326446301,3.5035005596,-0.0023280432|H,-1.6951438872,1.4468697465,-0. 0014546424|H,1.9461257464,-0.4862728804,-0.8683974199|H,-0.3372485885, -0.4853661809,0.8689774863||Version=EM64W-G09RevD.01|State=1-A|HF=-230 .5396705|RMSD=1.919e-009|RMSF=1.293e-004|Dipole=-0.0000093,-0.1993431, 0.0001005|Quadrupole=1.3720704,1.4984596,-2.87053,-0.000028,0.0015236, -0.0022148|PG=C01 [X(C6H8)]||@ COLLEGE PROFESSOR: SOMEONE WHO TALKS IN OTHER PEOPLE'S SLEEP. Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 15:41:22 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\STARTING MATERIALS\cyclohexadiene HF opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.022552302,0.0571258996,0.0000969981 C,0,1.5863887003,0.0570623147,-0.0000156065 C,0,2.2300676112,1.4301557124,-0.0001716041 C,0,1.5414012039,2.5544513285,-0.0009149781 C,0,0.0677220557,2.5545071071,-0.0015340343 C,0,-0.6210233875,1.4302703157,-0.0010786452 H,0,-0.3373095409,-0.4868862299,-0.8678020285 H,0,1.9462309577,-0.48616563,0.8683813785 H,0,3.3041897842,1.4466705186,0.0002675231 H,0,2.0418361128,3.5034093085,-0.0010839937 H,0,-0.4326446301,3.5035005596,-0.0023280432 H,0,-1.6951438872,1.4468697465,-0.0014546424 H,0,1.9461257464,-0.4862728804,-0.8683974199 H,0,-0.3372485885,-0.4853661809,0.8689774863 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5638 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5165 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0857 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.0857 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5165 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0857 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.0857 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3184 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4737 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0728 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3184 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0728 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.1142 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.3528 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.3563 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 108.2057 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 108.2054 calculate D2E/DX2 analytically ! ! A6 A(7,1,14) 106.233 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.1139 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.3542 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 109.3552 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 108.2068 calculate D2E/DX2 analytically ! ! A11 A(3,2,13) 108.2046 calculate D2E/DX2 analytically ! ! A12 A(8,2,13) 106.2328 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 123.395 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 115.9971 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 120.6079 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 121.491 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 120.7062 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 117.8028 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.4909 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 117.8031 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 120.7061 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 123.3951 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 115.9973 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 120.6077 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0464 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 122.0777 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -121.9828 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 122.0755 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -115.8933 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) 0.0463 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) -121.9849 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,8) 0.0463 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,13) 115.9859 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -0.031 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 179.974 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -122.6761 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) 57.3288 calculate D2E/DX2 analytically ! ! D14 D(14,1,6,5) 122.6185 calculate D2E/DX2 analytically ! ! D15 D(14,1,6,12) -57.3765 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -0.0366 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) 179.9693 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,4) -122.6842 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,9) 57.3217 calculate D2E/DX2 analytically ! ! D20 D(13,2,3,4) 122.6106 calculate D2E/DX2 analytically ! ! D21 D(13,2,3,9) -57.3835 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0058 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,10) -179.9944 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,5) 179.9997 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,10) -0.0006 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) 0.0148 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) -179.9879 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,6) -179.9849 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,11) 0.0124 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) -0.0002 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,12) 179.9947 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,1) -179.9974 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,12) -0.0026 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 0.022552 0.057126 0.000097 2 6 0 1.586389 0.057062 -0.000016 3 6 0 2.230068 1.430156 -0.000172 4 6 0 1.541401 2.554451 -0.000915 5 6 0 0.067722 2.554507 -0.001534 6 6 0 -0.621023 1.430270 -0.001079 7 1 0 -0.337310 -0.486886 -0.867802 8 1 0 1.946231 -0.486166 0.868381 9 1 0 3.304190 1.446671 0.000268 10 1 0 2.041836 3.503409 -0.001084 11 1 0 -0.432645 3.503501 -0.002328 12 1 0 -1.695144 1.446870 -0.001455 13 1 0 1.946126 -0.486273 -0.868397 14 1 0 -0.337249 -0.485366 0.868977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563836 0.000000 3 C 2.599680 1.516479 0.000000 4 C 2.922933 2.497794 1.318447 0.000000 5 C 2.497790 2.922941 2.437192 1.473679 0.000000 6 C 1.516482 2.599686 2.851091 2.437183 1.318438 7 H 1.085679 2.179346 3.319527 3.678421 3.188188 8 H 2.179363 1.085678 2.123025 3.188246 3.678483 9 H 3.563703 2.209491 1.074249 2.081971 3.420823 10 H 3.994293 3.476311 2.081781 1.072826 2.190329 11 H 3.476307 3.994301 3.374730 2.190332 1.072826 12 H 2.209496 3.563709 3.925247 3.420813 2.081960 13 H 2.179381 1.085685 2.123002 3.187841 3.677798 14 H 1.085683 2.179394 3.318999 3.677843 3.187887 6 7 8 9 10 6 C 0.000000 7 H 2.123015 0.000000 8 H 3.319561 2.868604 0.000000 9 H 3.925248 4.213396 2.516650 0.000000 10 H 3.374719 4.725885 4.084338 2.413237 0.000000 11 H 2.081771 4.084277 4.725952 4.265500 2.474481 12 H 1.074249 2.516681 4.213413 4.999334 4.265486 13 H 3.318981 2.283435 1.736779 2.516980 4.083988 14 H 2.123014 1.736780 2.283480 4.212778 4.725186 11 12 13 14 11 H 0.000000 12 H 2.413221 0.000000 13 H 4.725137 4.212775 0.000000 14 H 4.084034 2.516956 2.869193 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 -1.225885 -0.782132 -0.000254 2 6 0 -1.226163 0.781705 0.000266 3 6 0 0.146842 1.425572 -0.000103 4 6 0 1.271232 0.737060 -0.000105 5 6 0 1.271491 -0.736619 0.000130 6 6 0 0.147348 -1.425519 0.000061 7 1 0 -1.769410 -1.142294 0.867825 8 1 0 -1.769878 1.141699 -0.867763 9 1 0 0.163209 2.499697 -0.000270 10 1 0 2.220121 1.237625 -0.000284 11 1 0 2.220553 -1.236855 0.000315 12 1 0 0.164095 -2.499637 0.000149 13 1 0 -1.769110 1.141141 0.869015 14 1 0 -1.768766 -1.141781 -0.868955 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0310927 5.0051361 2.5871338 Standard basis: 3-21G (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1776207760 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 3.05D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\STARTING MATERIALS\cyclohexadiene HF opt.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=3953347. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -230.539670457 A.U. after 1 cycles NFock= 1 Conv=0.59D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 70 NOA= 22 NOB= 22 NVA= 48 NVB= 48 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=3929220. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.52D-14 3.33D-08 XBig12= 1.91D+01 2.79D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.52D-14 3.33D-08 XBig12= 1.64D+00 3.15D-01. 3 vectors produced by pass 2 Test12= 3.52D-14 3.33D-08 XBig12= 1.81D-01 2.19D-01. 3 vectors produced by pass 3 Test12= 3.52D-14 3.33D-08 XBig12= 7.06D-03 2.70D-02. 3 vectors produced by pass 4 Test12= 3.52D-14 3.33D-08 XBig12= 5.29D-04 5.35D-03. 3 vectors produced by pass 5 Test12= 3.52D-14 3.33D-08 XBig12= 3.33D-05 2.36D-03. 3 vectors produced by pass 6 Test12= 3.52D-14 3.33D-08 XBig12= 5.60D-07 2.27D-04. 3 vectors produced by pass 7 Test12= 3.52D-14 3.33D-08 XBig12= 3.30D-08 4.67D-05. 3 vectors produced by pass 8 Test12= 3.52D-14 3.33D-08 XBig12= 4.67D-10 4.16D-06. 2 vectors produced by pass 9 Test12= 3.52D-14 3.33D-08 XBig12= 5.62D-12 6.51D-07. 2 vectors produced by pass 10 Test12= 3.52D-14 3.33D-08 XBig12= 6.62D-14 6.78D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 31 with 3 vectors. 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2485 ScalPx= 1.54D+00 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=3929542. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. Will reuse 3 saved solutions. 39 vectors produced by pass 0 Test12= 2.35D-15 2.22D-09 XBig12= 4.72D-02 8.86D-02. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.35D-15 2.22D-09 XBig12= 1.94D-03 1.18D-02. 39 vectors produced by pass 2 Test12= 2.35D-15 2.22D-09 XBig12= 3.15D-05 1.23D-03. 39 vectors produced by pass 3 Test12= 2.35D-15 2.22D-09 XBig12= 1.61D-07 7.59D-05. 39 vectors produced by pass 4 Test12= 2.35D-15 2.22D-09 XBig12= 9.28D-10 6.91D-06. 39 vectors produced by pass 5 Test12= 2.35D-15 2.22D-09 XBig12= 4.79D-12 3.85D-07. 24 vectors produced by pass 6 Test12= 2.35D-15 2.22D-09 XBig12= 2.04D-14 2.41D-08. InvSVY: IOpt=1 It= 1 EMax= 2.55D-15 Solved reduced A of dimension 258 with 39 vectors. Isotropic polarizability for W= 0.000000 52.36 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16981 -11.16947 -11.16834 -11.16812 -11.16324 Alpha occ. eigenvalues -- -11.16271 -1.12516 -1.01446 -1.00490 -0.85583 Alpha occ. eigenvalues -- -0.80135 -0.69036 -0.65402 -0.62314 -0.59197 Alpha occ. eigenvalues -- -0.58208 -0.53235 -0.51328 -0.46870 -0.45001 Alpha occ. eigenvalues -- -0.42894 -0.29886 Alpha virt. eigenvalues -- 0.13780 0.26102 0.29176 0.30297 0.30694 Alpha virt. eigenvalues -- 0.32733 0.35383 0.35469 0.38244 0.42233 Alpha virt. eigenvalues -- 0.42668 0.44783 0.46464 0.55736 0.70350 Alpha virt. eigenvalues -- 0.79685 0.88180 0.91806 0.93988 0.98118 Alpha virt. eigenvalues -- 1.02444 1.04401 1.05380 1.07919 1.10933 Alpha virt. eigenvalues -- 1.11173 1.13615 1.13904 1.20277 1.24140 Alpha virt. eigenvalues -- 1.31897 1.32476 1.33573 1.36321 1.39275 Alpha virt. eigenvalues -- 1.41940 1.43941 1.44487 1.45711 1.54901 Alpha virt. eigenvalues -- 1.63538 1.70842 1.74623 1.81462 2.01509 Alpha virt. eigenvalues -- 2.20012 2.28926 2.89407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.409717 0.248154 -0.058233 0.002095 -0.086827 0.279491 2 C 0.248154 5.409720 0.279489 -0.086826 0.002095 -0.058232 3 C -0.058233 0.279489 5.250681 0.556177 -0.099265 -0.007357 4 C 0.002095 -0.086826 0.556177 5.207148 0.339163 -0.099266 5 C -0.086827 0.002095 -0.099265 0.339163 5.207153 0.556173 6 C 0.279491 -0.058232 -0.007357 -0.099266 0.556173 5.250683 7 H 0.389079 -0.041133 0.003114 -0.000160 0.001676 -0.050969 8 H -0.041129 0.389077 -0.050966 0.001677 -0.000160 0.003114 9 H 0.001982 -0.036928 0.403413 -0.041197 0.002729 -0.000159 10 H 0.000081 0.002200 -0.037228 0.401636 -0.032102 0.002029 11 H 0.002200 0.000081 0.002028 -0.032102 0.401636 -0.037229 12 H -0.036927 0.001982 -0.000159 0.002729 -0.041198 0.403414 13 H -0.041134 0.389071 -0.050981 0.001670 -0.000158 0.003113 14 H 0.389069 -0.041131 0.003113 -0.000158 0.001670 -0.050977 7 8 9 10 11 12 1 C 0.389079 -0.041129 0.001982 0.000081 0.002200 -0.036927 2 C -0.041133 0.389077 -0.036928 0.002200 0.000081 0.001982 3 C 0.003114 -0.050966 0.403413 -0.037228 0.002028 -0.000159 4 C -0.000160 0.001677 -0.041197 0.401636 -0.032102 0.002729 5 C 0.001676 -0.000160 0.002729 -0.032102 0.401636 -0.041198 6 C -0.050969 0.003114 -0.000159 0.002029 -0.037229 0.403414 7 H 0.506412 0.002164 -0.000031 -0.000001 -0.000045 -0.000805 8 H 0.002164 0.506410 -0.000805 -0.000045 -0.000001 -0.000031 9 H -0.000031 -0.000805 0.450306 -0.002129 -0.000035 0.000002 10 H -0.000001 -0.000045 -0.002129 0.437330 -0.000688 -0.000035 11 H -0.000045 -0.000001 -0.000035 -0.000688 0.437329 -0.002129 12 H -0.000805 -0.000031 0.000002 -0.000035 -0.002129 0.450306 13 H -0.005713 -0.029264 -0.000801 -0.000045 -0.000001 -0.000031 14 H -0.029264 -0.005713 -0.000031 -0.000001 -0.000045 -0.000801 13 14 1 C -0.041134 0.389069 2 C 0.389071 -0.041131 3 C -0.050981 0.003113 4 C 0.001670 -0.000158 5 C -0.000158 0.001670 6 C 0.003113 -0.050977 7 H -0.005713 -0.029264 8 H -0.029264 -0.005713 9 H -0.000801 -0.000031 10 H -0.000045 -0.000001 11 H -0.000001 -0.000045 12 H -0.000031 -0.000801 13 H 0.506423 0.002168 14 H 0.002168 0.506421 Mulliken charges: 1 1 C -0.457618 2 C -0.457619 3 C -0.193828 4 C -0.252586 5 C -0.252587 6 C -0.193828 7 H 0.225674 8 H 0.225671 9 H 0.223682 10 H 0.228997 11 H 0.228998 12 H 0.223682 13 H 0.225683 14 H 0.225680 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006264 2 C -0.006265 3 C 0.029854 4 C -0.023589 5 C -0.023589 6 C 0.029853 APT charges: 1 1 C 0.068901 2 C 0.068901 3 C -0.050067 4 C -0.024982 5 C -0.024981 6 C -0.050067 7 H -0.016233 8 H -0.016234 9 H 0.011620 10 H 0.027005 11 H 0.027004 12 H 0.011620 13 H -0.016244 14 H -0.016244 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.036424 2 C 0.036423 3 C -0.038446 4 C 0.002023 5 C 0.002023 6 C -0.038447 Electronic spatial extent (au): = 517.7744 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5067 Y= -0.0001 Z= 0.0000 Tot= 0.5067 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5469 YY= -34.7169 ZZ= -40.4233 XY= 0.0000 XZ= 0.0000 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0155 YY= 1.8455 ZZ= -3.8610 XY= 0.0000 XZ= 0.0000 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.4479 YYY= 0.0000 ZZZ= 0.0002 XYY= 0.1270 XXY= 0.0009 XXZ= 0.0000 XZZ= -4.6941 YZZ= -0.0009 YYZ= -0.0006 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -313.5298 YYYY= -299.4508 ZZZZ= -54.6325 XXXY= 0.0006 XXXZ= 0.0007 YYYX= -0.0025 YYYZ= -0.0066 ZZZX= -0.0003 ZZZY= 0.0038 XXYY= -104.9080 XXZZ= -64.4104 YYZZ= -68.1807 XXYZ= -0.0056 YYXZ= 0.0001 ZZXY= 0.0008 N-N= 2.181776207760D+02 E-N=-9.723118424998D+02 KE= 2.301514523945D+02 Exact polarizability: 65.285 0.000 63.700 0.000 -0.001 28.085 Approx polarizability: 58.359 0.001 53.010 0.001 -0.002 26.223 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 --- -156.4473 -10.2668 -5.2321 -0.0007 -0.0002 0.0006 Low frequencies --- 7.7607 320.0716 534.5571 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.3541800 1.0208584 5.4668611 Diagonal vibrational hyperpolarizability: -6.6592145 0.0007254 -0.0023570 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 -- -156.4444 320.0714 534.5571 Red. masses -- 1.7068 2.2571 2.0290 Frc consts -- 0.0246 0.1362 0.3416 IR Inten -- 0.0000 0.0058 0.0000 Raman Activ -- 0.4364 6.0556 0.5535 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.15 0.00 0.00 -0.05 0.00 0.00 -0.03 2 6 0.00 0.00 -0.15 0.00 0.00 -0.05 0.00 0.00 0.03 3 6 0.00 0.00 0.07 0.00 0.00 0.19 0.00 0.00 0.13 4 6 0.00 0.00 0.07 0.00 0.00 -0.13 0.00 0.00 -0.17 5 6 0.00 0.00 -0.07 0.00 0.00 -0.13 0.00 0.00 0.17 6 6 0.00 0.00 -0.07 0.00 0.00 0.19 0.00 0.00 -0.13 7 1 0.23 0.15 0.36 -0.23 -0.03 -0.21 0.23 0.00 0.12 8 1 0.23 -0.15 -0.36 0.23 -0.03 -0.21 0.23 0.00 -0.12 9 1 0.00 0.00 0.16 0.00 0.00 0.47 0.00 0.00 -0.01 10 1 0.00 0.00 0.18 0.00 0.00 -0.14 0.00 0.00 -0.57 11 1 0.00 0.00 -0.18 0.00 0.00 -0.14 0.00 0.00 0.57 12 1 0.00 0.00 -0.16 0.00 0.00 0.47 0.00 0.00 0.01 13 1 -0.23 0.16 -0.36 -0.23 0.03 -0.21 -0.23 0.00 -0.12 14 1 -0.23 -0.16 0.36 0.23 0.03 -0.21 -0.23 0.00 0.12 4 5 6 A A A Frequencies -- 573.3561 635.3258 735.1522 Red. masses -- 5.8320 6.5901 1.0735 Frc consts -- 1.1296 1.5672 0.3418 IR Inten -- 2.0246 0.4766 95.1709 Raman Activ -- 3.1395 4.2444 4.7377 Depolar (P) -- 0.7500 0.6477 0.7500 Depolar (U) -- 0.8571 0.7862 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.24 0.00 0.21 -0.09 0.00 0.00 0.00 0.03 2 6 -0.21 0.24 0.00 0.21 0.09 0.00 0.00 0.00 0.03 3 6 -0.17 -0.06 0.00 0.01 0.39 0.00 0.00 0.00 0.03 4 6 -0.22 -0.19 0.00 -0.23 0.04 0.00 0.00 0.00 0.03 5 6 0.22 -0.19 0.00 -0.23 -0.04 0.00 0.00 0.00 0.03 6 6 0.17 -0.06 0.00 0.01 -0.39 0.00 0.00 0.00 0.03 7 1 0.23 0.17 -0.02 0.09 0.07 -0.01 -0.21 -0.10 -0.14 8 1 -0.23 0.17 -0.02 0.09 -0.07 0.01 0.21 -0.10 -0.14 9 1 0.15 -0.07 0.00 0.09 0.38 0.00 0.00 0.00 -0.44 10 1 -0.30 -0.04 0.00 -0.07 -0.24 0.00 0.00 0.00 -0.40 11 1 0.30 -0.04 0.00 -0.07 0.24 0.00 0.00 0.00 -0.40 12 1 -0.15 -0.07 0.00 0.09 -0.38 0.00 0.00 0.00 -0.44 13 1 -0.23 0.17 0.02 0.09 -0.07 -0.01 -0.21 0.10 -0.14 14 1 0.23 0.17 0.02 0.09 0.07 0.01 0.21 0.10 -0.14 7 8 9 A A A Frequencies -- 845.1875 895.8155 915.9141 Red. masses -- 4.4981 1.4287 1.3367 Frc consts -- 1.8931 0.6755 0.6607 IR Inten -- 0.5714 0.0000 17.1164 Raman Activ -- 20.9096 18.0250 4.1704 Depolar (P) -- 0.1013 0.7500 0.7500 Depolar (U) -- 0.1839 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.21 0.00 0.00 0.00 -0.04 0.00 0.00 0.09 2 6 0.25 -0.21 0.00 0.00 0.00 0.04 0.00 0.00 0.09 3 6 -0.13 -0.14 0.00 0.00 0.00 0.03 0.00 0.00 -0.08 4 6 -0.11 -0.02 0.00 0.00 0.00 0.13 0.00 0.00 -0.02 5 6 -0.11 0.02 0.00 0.00 0.00 -0.13 0.00 0.00 -0.02 6 6 -0.13 0.14 0.00 0.00 0.00 -0.03 0.00 0.00 -0.08 7 1 0.20 0.23 -0.02 0.12 0.00 0.04 -0.20 -0.33 -0.17 8 1 0.20 -0.23 0.02 0.12 0.00 -0.04 0.20 -0.33 -0.17 9 1 -0.33 -0.15 0.00 0.00 0.00 -0.62 0.00 0.00 0.16 10 1 -0.16 0.04 0.00 0.00 0.00 -0.25 0.00 0.00 0.33 11 1 -0.16 -0.04 0.00 0.00 0.00 0.25 0.00 0.00 0.33 12 1 -0.33 0.15 0.00 0.00 0.00 0.62 0.00 0.00 0.16 13 1 0.20 -0.22 -0.02 -0.12 0.00 -0.04 -0.20 0.33 -0.17 14 1 0.20 0.22 0.02 -0.12 0.00 0.04 0.20 0.33 -0.17 10 11 12 A A A Frequencies -- 951.2521 981.2327 1069.8311 Red. masses -- 2.6715 3.3233 5.9918 Frc consts -- 1.4243 1.8852 4.0406 IR Inten -- 10.1669 0.9781 8.9918 Raman Activ -- 0.4366 10.0571 0.4279 Depolar (P) -- 0.7500 0.5784 0.7500 Depolar (U) -- 0.8571 0.7329 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.05 0.00 -0.03 0.11 0.00 0.22 0.10 0.00 2 6 -0.19 -0.05 0.00 -0.03 -0.11 0.00 -0.22 0.10 0.00 3 6 0.10 0.15 0.00 -0.05 0.11 0.00 0.00 -0.27 0.00 4 6 0.06 -0.05 0.00 0.13 0.25 0.00 0.27 0.15 0.00 5 6 -0.06 -0.05 0.00 0.13 -0.25 0.00 -0.27 0.15 0.00 6 6 -0.10 0.15 0.00 -0.05 -0.11 0.00 0.00 -0.27 0.00 7 1 0.27 -0.23 -0.02 -0.06 0.13 -0.01 0.14 0.14 -0.03 8 1 -0.27 -0.23 -0.02 -0.06 -0.13 0.01 -0.14 0.14 -0.03 9 1 0.25 0.15 0.00 -0.43 0.12 0.00 -0.15 -0.26 0.00 10 1 0.17 -0.25 0.00 0.07 0.38 0.00 0.28 0.14 0.00 11 1 -0.17 -0.25 0.00 0.07 -0.38 0.00 -0.28 0.14 0.00 12 1 -0.25 0.15 0.00 -0.43 -0.12 0.00 0.15 -0.26 0.00 13 1 -0.27 -0.23 0.02 -0.06 -0.13 -0.01 -0.14 0.14 0.03 14 1 0.27 -0.23 0.02 -0.06 0.13 0.01 0.14 0.14 0.03 13 14 15 A A A Frequencies -- 1130.7930 1137.8061 1153.4784 Red. masses -- 1.4451 2.6303 1.2548 Frc consts -- 1.0887 2.0062 0.9837 IR Inten -- 0.0000 0.6307 0.6677 Raman Activ -- 0.9703 0.8047 1.9149 Depolar (P) -- 0.7500 0.7456 0.7500 Depolar (U) -- 0.8571 0.8543 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.12 -0.09 0.21 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.12 -0.09 -0.21 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.03 0.09 0.08 0.00 0.00 0.00 -0.07 4 6 0.00 0.00 -0.06 0.00 -0.09 0.00 0.00 0.00 0.08 5 6 0.00 0.00 0.06 0.00 0.09 0.00 0.00 0.00 0.08 6 6 0.00 0.00 0.03 0.09 -0.08 0.00 0.00 0.00 -0.07 7 1 0.30 0.06 0.10 -0.15 0.28 -0.01 0.03 -0.07 -0.01 8 1 0.30 -0.06 -0.10 -0.15 -0.28 0.01 -0.03 -0.07 -0.01 9 1 0.00 0.00 -0.15 0.13 0.07 0.00 0.00 0.00 0.48 10 1 0.00 0.00 0.50 0.17 -0.41 0.00 0.00 0.00 -0.50 11 1 0.00 0.00 -0.50 0.17 0.41 0.00 0.00 0.00 -0.50 12 1 0.00 0.00 0.15 0.13 -0.07 0.00 0.00 0.00 0.48 13 1 -0.30 0.06 -0.10 -0.15 -0.28 -0.01 0.03 0.07 -0.01 14 1 -0.30 -0.06 0.10 -0.15 0.28 0.01 -0.03 0.07 -0.01 16 17 18 A A A Frequencies -- 1184.4585 1335.7892 1346.1382 Red. masses -- 1.6546 1.0147 1.0965 Frc consts -- 1.3677 1.0668 1.1707 IR Inten -- 0.0000 0.1649 0.1421 Raman Activ -- 7.3239 2.4410 29.9388 Depolar (P) -- 0.7500 0.1086 0.7500 Depolar (U) -- 0.8571 0.1960 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 0.01 0.01 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.09 0.01 -0.01 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 -0.12 0.00 0.00 0.00 0.04 -0.03 0.00 4 6 0.00 0.00 0.09 -0.01 0.01 0.00 -0.02 0.03 0.00 5 6 0.00 0.00 -0.09 -0.01 -0.01 0.00 0.02 0.03 0.00 6 6 0.00 0.00 0.12 0.00 0.00 0.00 -0.04 -0.03 0.00 7 1 0.20 0.09 0.08 -0.11 0.19 0.00 0.02 -0.07 -0.01 8 1 0.20 -0.09 -0.08 -0.11 -0.19 0.00 -0.02 -0.07 -0.01 9 1 0.00 0.00 0.47 0.46 -0.01 0.00 0.54 -0.04 0.00 10 1 0.00 0.00 -0.38 -0.21 0.38 0.00 -0.21 0.39 0.00 11 1 0.00 0.00 0.38 -0.21 -0.38 0.00 0.21 0.39 0.00 12 1 0.00 0.00 -0.47 0.46 0.01 0.00 -0.54 -0.04 0.00 13 1 -0.20 0.09 -0.08 -0.11 -0.19 0.00 -0.02 -0.07 0.01 14 1 -0.20 -0.09 0.08 -0.11 0.19 0.00 0.02 -0.07 0.01 19 20 21 A A A Frequencies -- 1388.9914 1441.3844 1471.9240 Red. masses -- 1.1176 1.0756 1.4020 Frc consts -- 1.2704 1.3167 1.7896 IR Inten -- 3.3028 0.0000 0.5060 Raman Activ -- 1.2372 14.5320 13.7657 Depolar (P) -- 0.7500 0.7500 0.3315 Depolar (U) -- 0.8571 0.8571 0.4980 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 -0.05 -0.05 0.10 0.00 2 6 0.00 0.00 0.04 0.00 0.00 0.05 -0.05 -0.10 0.00 3 6 0.00 0.00 -0.06 0.00 0.00 0.03 0.05 0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 6 6 0.00 0.00 -0.06 0.00 0.00 -0.03 0.05 -0.03 0.00 7 1 -0.31 0.38 0.00 -0.20 0.46 0.02 0.26 -0.35 0.01 8 1 0.31 0.38 0.00 -0.20 -0.46 -0.02 0.26 0.35 -0.01 9 1 0.00 0.00 0.08 0.00 0.00 -0.03 0.13 0.03 0.00 10 1 0.00 0.00 0.04 0.00 0.00 -0.01 -0.17 0.23 0.00 11 1 0.00 0.00 0.04 0.00 0.00 0.01 -0.17 -0.23 0.00 12 1 0.00 0.00 0.08 0.00 0.00 0.03 0.13 -0.03 0.00 13 1 -0.31 -0.38 0.00 0.19 0.46 -0.02 0.26 0.35 0.01 14 1 0.31 -0.38 0.00 0.19 -0.46 0.02 0.26 -0.35 -0.01 22 23 24 A A A Frequencies -- 1521.5855 1541.1958 1582.4210 Red. masses -- 1.3770 1.3654 1.4898 Frc consts -- 1.8783 1.9109 2.1979 IR Inten -- 8.1193 1.3117 1.0705 Raman Activ -- 0.1242 0.3206 7.4081 Depolar (P) -- 0.7500 0.7500 0.4740 Depolar (U) -- 0.8571 0.8571 0.6431 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.09 0.00 -0.04 0.01 0.00 0.00 -0.02 0.00 2 6 0.08 0.09 0.00 0.04 0.01 0.00 0.00 0.02 0.00 3 6 0.00 -0.02 0.00 -0.09 -0.03 0.00 0.08 0.04 0.00 4 6 0.02 -0.01 0.00 -0.01 0.07 0.00 0.00 -0.12 0.00 5 6 -0.02 -0.01 0.00 0.01 0.07 0.00 0.00 0.12 0.00 6 6 0.00 -0.02 0.00 0.09 -0.03 0.00 0.08 -0.04 0.00 7 1 0.26 -0.40 0.02 0.04 -0.06 0.03 -0.09 0.07 -0.01 8 1 -0.26 -0.40 0.02 -0.04 -0.06 0.03 -0.09 -0.07 0.01 9 1 -0.16 -0.02 0.00 0.43 -0.03 0.00 -0.50 0.04 0.00 10 1 -0.02 0.08 0.00 0.26 -0.46 0.00 -0.26 0.37 0.00 11 1 0.02 0.08 0.00 -0.26 -0.46 0.00 -0.26 -0.37 0.00 12 1 0.16 -0.02 0.00 -0.43 -0.03 0.00 -0.50 -0.04 0.00 13 1 -0.26 -0.40 -0.02 -0.04 -0.06 -0.03 -0.09 -0.07 -0.01 14 1 0.26 -0.40 -0.02 0.04 -0.06 -0.03 -0.09 0.07 0.01 25 26 27 A A A Frequencies -- 1640.8747 1664.5707 1831.9872 Red. masses -- 1.0784 1.0962 6.3309 Frc consts -- 1.7108 1.7895 12.5187 IR Inten -- 1.4029 5.6009 2.4779 Raman Activ -- 25.3938 30.0132 86.4769 Depolar (P) -- 0.7500 0.4992 0.2260 Depolar (U) -- 0.8571 0.6659 0.3687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.00 -0.05 -0.03 0.00 -0.01 -0.03 0.00 2 6 0.04 -0.04 0.00 -0.05 0.03 0.00 -0.01 0.03 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.32 -0.16 0.00 4 6 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.24 0.25 0.00 5 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.24 -0.25 0.00 6 6 0.00 0.00 0.00 0.01 0.01 0.00 0.32 0.16 0.00 7 1 0.32 0.23 0.31 0.31 0.23 0.31 -0.22 0.10 -0.08 8 1 -0.32 0.23 0.31 0.31 -0.23 -0.31 -0.22 -0.10 0.08 9 1 0.00 0.01 0.00 -0.04 0.00 0.00 -0.24 -0.20 0.00 10 1 -0.02 0.05 0.00 -0.01 0.00 0.00 -0.08 -0.15 0.00 11 1 0.02 0.05 0.00 -0.01 0.00 0.00 -0.08 0.15 0.00 12 1 0.00 0.01 0.00 -0.04 0.00 0.00 -0.24 0.20 0.00 13 1 -0.32 0.23 -0.31 0.31 -0.23 0.31 -0.22 -0.10 -0.08 14 1 0.32 0.23 -0.31 0.31 0.23 -0.31 -0.22 0.10 0.08 28 29 30 A A A Frequencies -- 1883.0433 3187.3001 3202.2484 Red. masses -- 5.1109 1.0581 1.1035 Frc consts -- 10.6775 6.3332 6.6672 IR Inten -- 2.2576 25.1979 0.0080 Raman Activ -- 5.6958 47.5794 64.9111 Depolar (P) -- 0.7500 0.7500 0.7493 Depolar (U) -- 0.8571 0.8571 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.04 0.03 0.00 0.00 0.00 0.07 2 6 -0.03 0.01 0.00 -0.04 0.03 0.00 0.00 0.00 -0.07 3 6 0.28 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.26 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.26 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.13 -0.01 0.06 -0.24 -0.15 0.41 0.25 0.16 -0.39 8 1 -0.13 -0.01 0.06 0.24 -0.15 0.41 0.25 -0.16 0.39 9 1 -0.25 -0.17 0.00 0.00 0.03 0.00 0.00 0.00 0.00 10 1 0.00 -0.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.25 -0.17 0.00 0.00 0.03 0.00 0.00 0.00 0.00 13 1 -0.13 -0.01 -0.06 0.24 -0.15 -0.41 -0.26 0.16 0.40 14 1 0.13 -0.01 -0.06 -0.24 -0.15 -0.41 -0.26 -0.16 -0.40 31 32 33 A A A Frequencies -- 3205.0957 3230.3659 3328.0760 Red. masses -- 1.0584 1.1032 1.0844 Frc consts -- 6.4060 6.7827 7.0768 IR Inten -- 42.0079 45.6491 5.0315 Raman Activ -- 185.2886 122.4672 16.8845 Depolar (P) -- 0.0589 0.7500 0.7500 Depolar (U) -- 0.1113 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.00 0.00 0.00 0.07 0.00 0.00 0.00 2 6 0.04 -0.03 0.00 0.00 0.00 0.07 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 7 1 -0.24 -0.15 0.42 0.26 0.16 -0.40 0.01 0.00 -0.01 8 1 -0.24 0.15 -0.42 -0.26 0.16 -0.40 -0.01 0.00 -0.01 9 1 0.00 -0.04 0.00 0.00 0.00 0.00 0.01 0.56 0.00 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.38 -0.20 0.00 11 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.38 -0.20 0.00 12 1 0.00 0.04 0.00 0.00 0.00 0.00 -0.01 0.56 0.00 13 1 -0.23 0.15 0.40 0.25 -0.16 -0.40 -0.01 0.00 0.01 14 1 -0.23 -0.15 -0.40 -0.25 -0.16 -0.40 0.01 0.00 0.01 34 35 36 A A A Frequencies -- 3332.4062 3354.3506 3369.7073 Red. masses -- 1.0860 1.0980 1.0992 Frc consts -- 7.1057 7.2789 7.3538 IR Inten -- 2.3524 50.1133 21.1447 Raman Activ -- 151.0310 42.0376 211.5581 Depolar (P) -- 0.5377 0.7500 0.1014 Depolar (U) -- 0.6993 0.8571 0.1842 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 4 6 0.02 0.01 0.00 -0.05 -0.02 0.00 -0.05 -0.02 0.00 5 6 0.02 -0.01 0.00 0.05 -0.02 0.00 -0.05 0.02 0.00 6 6 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 7 1 -0.01 -0.01 0.02 0.01 0.00 -0.01 -0.01 0.00 0.01 8 1 -0.01 0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.01 9 1 0.01 0.63 0.00 0.00 0.42 0.00 0.00 0.30 0.00 10 1 -0.27 -0.14 0.00 0.50 0.26 0.00 0.56 0.30 0.00 11 1 -0.27 0.14 0.00 -0.50 0.26 0.00 0.56 -0.30 0.00 12 1 0.01 -0.63 0.00 0.00 0.42 0.00 0.00 -0.30 0.00 13 1 -0.01 0.01 0.02 -0.01 0.00 0.01 -0.01 0.00 0.01 14 1 -0.01 -0.01 -0.02 0.01 0.00 0.01 -0.01 0.00 -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 -- 358.71754 360.57785 697.58325 X 1.00000 0.00046 0.00000 Y -0.00046 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24145 0.24021 0.12416 Rotational constants (GHZ): 5.03109 5.00514 2.58713 1 imaginary frequencies ignored. Zero-point vibrational energy 346460.6 (Joules/Mol) 82.80607 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 460.51 769.11 824.93 914.09 1057.72 (Kelvin) 1216.03 1288.88 1317.79 1368.64 1411.77 1539.25 1626.96 1637.05 1659.60 1704.17 1921.90 1936.79 1998.45 2073.83 2117.77 2189.22 2217.43 2276.75 2360.85 2394.94 2635.82 2709.28 4585.81 4607.32 4611.41 4647.77 4788.35 4794.58 4826.16 4848.25 Zero-point correction= 0.131960 (Hartree/Particle) Thermal correction to Energy= 0.136228 Thermal correction to Enthalpy= 0.137172 Thermal correction to Gibbs Free Energy= 0.104304 Sum of electronic and zero-point Energies= -230.407711 Sum of electronic and thermal Energies= -230.403443 Sum of electronic and thermal Enthalpies= -230.402499 Sum of electronic and thermal Free Energies= -230.435367 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.484 16.101 69.177 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 26.004 Vibrational 83.707 10.139 4.118 Vibration 1 0.706 1.635 1.310 Vibration 2 0.890 1.174 0.577 Vibration 3 0.930 1.089 0.498 Q Log10(Q) Ln(Q) Total Bot 0.105635D-47 -47.976191 -110.469262 Total V=0 0.526024D+13 12.721006 29.291198 Vib (Bot) 0.348891D-60 -60.457311 -139.208103 Vib (Bot) 1 0.587289D+00 -0.231148 -0.532238 Vib (Bot) 2 0.297909D+00 -0.525917 -1.210968 Vib (Bot) 3 0.267539D+00 -0.572614 -1.318492 Vib (V=0) 0.173734D+01 0.239886 0.552357 Vib (V=0) 1 0.127130D+01 0.104249 0.240042 Vib (V=0) 2 0.108202D+01 0.034236 0.078832 Vib (V=0) 3 0.106708D+01 0.028196 0.064924 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.107528D+06 5.031520 11.585504 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000460709 0.000135549 -0.000000562 2 6 0.000459725 0.000135624 -0.000001031 3 6 -0.000013452 -0.000191177 0.000001247 4 6 -0.000262974 0.000050581 -0.000000174 5 6 0.000269527 0.000058782 0.000000961 6 6 0.000008211 -0.000201646 -0.000001657 7 1 -0.000007219 0.000007280 0.000009942 8 1 0.000005777 0.000007756 -0.000008694 9 1 0.000068038 0.000008988 0.000000058 10 1 0.000050912 -0.000021365 0.000000692 11 1 -0.000050173 -0.000020768 0.000000258 12 1 -0.000068453 0.000007859 -0.000002044 13 1 0.000005878 0.000011230 0.000006747 14 1 -0.000005088 0.000011308 -0.000005742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460709 RMS 0.000129272 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000421529 RMS 0.000064172 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 --- -0.00152 0.00820 0.01384 0.02283 0.02361 Eigenvalues --- 0.03192 0.03314 0.04498 0.04795 0.05119 Eigenvalues --- 0.05608 0.09252 0.10098 0.12463 0.13313 Eigenvalues --- 0.13523 0.13724 0.14733 0.14915 0.20016 Eigenvalues --- 0.20967 0.25145 0.27172 0.28283 0.30735 Eigenvalues --- 0.35205 0.35693 0.36171 0.37119 0.37556 Eigenvalues --- 0.39452 0.39480 0.39833 0.39879 0.68250 Eigenvalues --- 0.69708 Eigenvalue 1 is -1.52D-03 should be greater than 0.000000 Eigenvector: D1 D7 D3 D4 D2 1 0.26248 0.26219 0.26219 0.26217 0.26217 D9 D8 D6 D5 D16 1 0.26189 0.26188 0.26188 0.26186 -0.19060 Angle between quadratic step and forces= 55.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044731 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95522 0.00042 0.00000 0.00182 0.00182 2.95704 R2 2.86574 -0.00016 0.00000 -0.00065 -0.00065 2.86509 R3 2.05164 -0.00001 0.00000 -0.00004 -0.00004 2.05159 R4 2.05164 -0.00001 0.00000 -0.00003 -0.00003 2.05161 R5 2.86573 -0.00016 0.00000 -0.00064 -0.00064 2.86509 R6 2.05163 -0.00001 0.00000 -0.00004 -0.00004 2.05159 R7 2.05165 -0.00001 0.00000 -0.00003 -0.00003 2.05161 R8 2.49150 0.00008 0.00000 0.00017 0.00017 2.49167 R9 2.03004 0.00007 0.00000 0.00018 0.00018 2.03021 R10 2.78485 -0.00011 0.00000 -0.00055 -0.00055 2.78430 R11 2.02735 0.00000 0.00000 0.00003 0.00003 2.02737 R12 2.49149 0.00009 0.00000 0.00019 0.00019 2.49167 R13 2.02735 0.00001 0.00000 0.00003 0.00003 2.02737 R14 2.03004 0.00007 0.00000 0.00018 0.00018 2.03021 A1 2.00912 -0.00002 0.00000 -0.00014 -0.00014 2.00898 A2 1.90857 0.00001 0.00000 -0.00024 -0.00024 1.90833 A3 1.90863 0.00001 0.00000 -0.00022 -0.00022 1.90841 A4 1.88855 0.00000 0.00000 0.00027 0.00027 1.88882 A5 1.88854 0.00000 0.00000 0.00024 0.00024 1.88878 A6 1.85412 0.00000 0.00000 0.00011 0.00011 1.85422 A7 2.00912 -0.00001 0.00000 -0.00013 -0.00013 2.00898 A8 1.90859 0.00001 0.00000 -0.00026 -0.00026 1.90833 A9 1.90861 0.00001 0.00000 -0.00020 -0.00020 1.90841 A10 1.88856 0.00000 0.00000 0.00026 0.00026 1.88882 A11 1.88853 0.00000 0.00000 0.00025 0.00025 1.88878 A12 1.85411 0.00000 0.00000 0.00011 0.00011 1.85422 A13 2.15365 -0.00004 0.00000 -0.00009 -0.00009 2.15356 A14 2.02453 0.00003 0.00000 0.00022 0.00022 2.02475 A15 2.10501 0.00001 0.00000 -0.00013 -0.00013 2.10487 A16 2.12042 0.00005 0.00000 0.00022 0.00022 2.12064 A17 2.10672 -0.00008 0.00000 -0.00055 -0.00055 2.10617 A18 2.05605 0.00003 0.00000 0.00033 0.00033 2.05637 A19 2.12042 0.00005 0.00000 0.00022 0.00022 2.12064 A20 2.05605 0.00003 0.00000 0.00032 0.00032 2.05637 A21 2.10672 -0.00008 0.00000 -0.00055 -0.00055 2.10617 A22 2.15365 -0.00004 0.00000 -0.00009 -0.00009 2.15356 A23 2.02453 0.00003 0.00000 0.00022 0.00022 2.02475 A24 2.10500 0.00001 0.00000 -0.00013 -0.00013 2.10487 D1 0.00081 0.00000 0.00000 0.00081 0.00081 0.00162 D2 2.13066 0.00000 0.00000 0.00085 0.00085 2.13151 D3 -2.12900 0.00001 0.00000 0.00073 0.00073 -2.12827 D4 2.13062 0.00000 0.00000 0.00089 0.00089 2.13151 D5 -2.02272 -0.00001 0.00000 0.00093 0.00093 -2.02179 D6 0.00081 0.00000 0.00000 0.00081 0.00081 0.00162 D7 -2.12904 0.00001 0.00000 0.00077 0.00077 -2.12827 D8 0.00081 0.00000 0.00000 0.00081 0.00081 0.00162 D9 2.02434 0.00001 0.00000 0.00068 0.00068 2.02502 D10 -0.00054 0.00000 0.00000 -0.00064 -0.00064 -0.00118 D11 3.14114 0.00000 0.00000 -0.00053 -0.00053 3.14061 D12 -2.14110 0.00000 0.00000 -0.00044 -0.00044 -2.14155 D13 1.00058 0.00000 0.00000 -0.00034 -0.00034 1.00024 D14 2.14010 0.00000 0.00000 -0.00083 -0.00083 2.13926 D15 -1.00141 0.00000 0.00000 -0.00073 -0.00073 -1.00214 D16 -0.00064 0.00000 0.00000 -0.00054 -0.00054 -0.00118 D17 3.14106 0.00000 0.00000 -0.00045 -0.00045 3.14061 D18 -2.14124 0.00000 0.00000 -0.00030 -0.00030 -2.14155 D19 1.00045 0.00000 0.00000 -0.00022 -0.00022 1.00024 D20 2.13996 0.00000 0.00000 -0.00069 -0.00069 2.13926 D21 -1.00153 0.00000 0.00000 -0.00061 -0.00061 -1.00214 D22 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00009 D23 -3.14150 0.00000 0.00000 0.00005 0.00005 -3.14145 D24 3.14159 0.00000 0.00000 -0.00010 -0.00010 3.14149 D25 -0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00005 D26 0.00026 0.00000 0.00000 0.00027 0.00027 0.00053 D27 -3.14138 0.00000 0.00000 0.00026 0.00026 -3.14112 D28 -3.14133 0.00000 0.00000 0.00021 0.00021 -3.14112 D29 0.00022 0.00000 0.00000 0.00020 0.00020 0.00042 D30 0.00000 0.00000 0.00000 0.00009 0.00009 0.00009 D31 3.14150 0.00000 0.00000 -0.00001 -0.00001 3.14149 D32 -3.14155 0.00000 0.00000 0.00010 0.00010 -3.14145 D33 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 Item Value Threshold Converged? Maximum Force 0.000422 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.001056 0.001800 YES RMS Displacement 0.000447 0.001200 YES Predicted change in Energy=-6.326137D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5638 -DE/DX = 0.0004 ! ! R2 R(1,6) 1.5165 -DE/DX = -0.0002 ! ! R3 R(1,7) 1.0857 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0857 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5165 -DE/DX = -0.0002 ! ! R6 R(2,8) 1.0857 -DE/DX = 0.0 ! ! R7 R(2,13) 1.0857 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3184 -DE/DX = 0.0001 ! ! R9 R(3,9) 1.0742 -DE/DX = 0.0001 ! ! R10 R(4,5) 1.4737 -DE/DX = -0.0001 ! ! R11 R(4,10) 1.0728 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3184 -DE/DX = 0.0001 ! ! R13 R(5,11) 1.0728 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0742 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 115.1142 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.3528 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.3563 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.2057 -DE/DX = 0.0 ! ! A5 A(6,1,14) 108.2054 -DE/DX = 0.0 ! ! A6 A(7,1,14) 106.233 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.1139 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.3542 -DE/DX = 0.0 ! ! A9 A(1,2,13) 109.3552 -DE/DX = 0.0 ! ! A10 A(3,2,8) 108.2068 -DE/DX = 0.0 ! ! A11 A(3,2,13) 108.2046 -DE/DX = 0.0 ! ! A12 A(8,2,13) 106.2328 -DE/DX = 0.0 ! ! A13 A(2,3,4) 123.395 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.9971 -DE/DX = 0.0 ! ! A15 A(4,3,9) 120.6079 -DE/DX = 0.0 ! ! A16 A(3,4,5) 121.491 -DE/DX = 0.0001 ! ! A17 A(3,4,10) 120.7062 -DE/DX = -0.0001 ! ! A18 A(5,4,10) 117.8028 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.4909 -DE/DX = 0.0001 ! ! A20 A(4,5,11) 117.8031 -DE/DX = 0.0 ! ! A21 A(6,5,11) 120.7061 -DE/DX = -0.0001 ! ! A22 A(1,6,5) 123.3951 -DE/DX = 0.0 ! ! A23 A(1,6,12) 115.9973 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.6077 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0464 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 122.0777 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -121.9828 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 122.0755 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -115.8933 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 0.0463 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -121.9849 -DE/DX = 0.0 ! ! D8 D(14,1,2,8) 0.0463 -DE/DX = 0.0 ! ! D9 D(14,1,2,13) 115.9859 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -0.031 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 179.974 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -122.6761 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 57.3288 -DE/DX = 0.0 ! ! D14 D(14,1,6,5) 122.6185 -DE/DX = 0.0 ! ! D15 D(14,1,6,12) -57.3765 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -0.0366 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 179.9693 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -122.6842 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 57.3217 -DE/DX = 0.0 ! ! D20 D(13,2,3,4) 122.6106 -DE/DX = 0.0 ! ! D21 D(13,2,3,9) -57.3835 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0058 -DE/DX = 0.0 ! ! D23 D(2,3,4,10) -179.9944 -DE/DX = 0.0 ! ! D24 D(9,3,4,5) 179.9997 -DE/DX = 0.0 ! ! D25 D(9,3,4,10) -0.0006 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 0.0148 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) -179.9879 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -179.9849 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) 0.0124 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -0.0002 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) 179.9947 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) -179.9974 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -0.0026 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RHF|3-21G|C6H8|HS3911|13-Mar-2014| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,0.022552302,0.0571258996,0.0000969981|C,1.5863 887003,0.0570623147,-0.0000156065|C,2.2300676112,1.4301557124,-0.00017 16041|C,1.5414012039,2.5544513285,-0.0009149781|C,0.0677220557,2.55450 71071,-0.0015340343|C,-0.6210233875,1.4302703157,-0.0010786452|H,-0.33 73095409,-0.4868862299,-0.8678020285|H,1.9462309577,-0.48616563,0.8683 813785|H,3.3041897842,1.4466705186,0.0002675231|H,2.0418361128,3.50340 93085,-0.0010839937|H,-0.4326446301,3.5035005596,-0.0023280432|H,-1.69 51438872,1.4468697465,-0.0014546424|H,1.9461257464,-0.4862728804,-0.86 83974199|H,-0.3372485885,-0.4853661809,0.8689774863||Version=EM64W-G09 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 15:41:27 2014.