Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7384. 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 19-Nov-2017 ****************************************** %nprocshared=6 Will use up to 6 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex2\endo\ring_631gd_min.c hk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.225 -0.47484 -0.01243 C 0.22554 -1.93068 -0.17277 C 1.37608 -2.62127 -0.14136 C 2.69907 -1.94979 0.09145 C 2.69843 -0.45392 -0.27655 C 1.37499 0.21673 -0.04405 H -0.73955 0.00513 0.1334 H -0.73865 -2.41148 -0.31817 H 1.40964 -3.70205 -0.25165 H 2.95999 -2.06897 1.16592 H 3.49711 0.06464 0.28862 H 1.40776 1.29747 0.06616 H 2.95971 -0.33467 -1.351 H 3.49828 -2.46757 -0.47363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4646 estimate D2E/DX2 ! ! R2 R(1,6) 1.3423 estimate D2E/DX2 ! ! R3 R(1,7) 1.0872 estimate D2E/DX2 ! ! R4 R(2,3) 1.3423 estimate D2E/DX2 ! ! R5 R(2,8) 1.0872 estimate D2E/DX2 ! ! R6 R(3,4) 1.5018 estimate D2E/DX2 ! ! R7 R(3,9) 1.0869 estimate D2E/DX2 ! ! R8 R(4,5) 1.5405 estimate D2E/DX2 ! ! R9 R(4,10) 1.1121 estimate D2E/DX2 ! ! R10 R(4,14) 1.1073 estimate D2E/DX2 ! ! R11 R(5,6) 1.5018 estimate D2E/DX2 ! ! R12 R(5,11) 1.1073 estimate D2E/DX2 ! ! R13 R(5,13) 1.1122 estimate D2E/DX2 ! ! R14 R(6,12) 1.0868 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6123 estimate D2E/DX2 ! ! A2 A(2,1,7) 116.9897 estimate D2E/DX2 ! ! A3 A(6,1,7) 122.3978 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.6079 estimate D2E/DX2 ! ! A5 A(1,2,8) 116.9942 estimate D2E/DX2 ! ! A6 A(3,2,8) 122.3978 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.9179 estimate D2E/DX2 ! ! A8 A(2,3,9) 122.3902 estimate D2E/DX2 ! ! A9 A(4,3,9) 115.6664 estimate D2E/DX2 ! ! A10 A(3,4,5) 113.3768 estimate D2E/DX2 ! ! A11 A(3,4,10) 107.9719 estimate D2E/DX2 ! ! A12 A(3,4,14) 110.3435 estimate D2E/DX2 ! ! A13 A(5,4,10) 109.5701 estimate D2E/DX2 ! ! A14 A(5,4,14) 109.4171 estimate D2E/DX2 ! ! A15 A(10,4,14) 105.8785 estimate D2E/DX2 ! ! A16 A(4,5,6) 113.3922 estimate D2E/DX2 ! ! A17 A(4,5,11) 109.4213 estimate D2E/DX2 ! ! A18 A(4,5,13) 109.5611 estimate D2E/DX2 ! ! A19 A(6,5,11) 110.3317 estimate D2E/DX2 ! ! A20 A(6,5,13) 107.9816 estimate D2E/DX2 ! ! A21 A(11,5,13) 105.8683 estimate D2E/DX2 ! ! A22 A(1,6,5) 121.9083 estimate D2E/DX2 ! ! A23 A(1,6,12) 122.396 estimate D2E/DX2 ! ! A24 A(5,6,12) 115.6708 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 10.626 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -169.2357 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -169.2208 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 10.9175 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 1.5423 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.6476 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -178.6194 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -0.5141 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 1.5681 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 179.6514 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -178.5778 estimate D2E/DX2 ! ! D12 D(8,2,3,9) -0.4946 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -23.3505 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 98.2401 estimate D2E/DX2 ! ! D15 D(2,3,4,14) -146.4801 estimate D2E/DX2 ! ! D16 D(9,3,4,5) 158.4452 estimate D2E/DX2 ! ! D17 D(9,3,4,10) -79.9642 estimate D2E/DX2 ! ! D18 D(9,3,4,14) 35.3155 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 32.5442 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 156.1809 estimate D2E/DX2 ! ! D21 D(3,4,5,13) -88.1637 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -88.1475 estimate D2E/DX2 ! ! D23 D(10,4,5,11) 35.4892 estimate D2E/DX2 ! ! D24 D(10,4,5,13) 151.1446 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 156.1821 estimate D2E/DX2 ! ! D26 D(14,4,5,11) -80.1811 estimate D2E/DX2 ! ! D27 D(14,4,5,13) 35.4743 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -23.3296 estimate D2E/DX2 ! ! D29 D(4,5,6,12) 158.4454 estimate D2E/DX2 ! ! D30 D(11,5,6,1) -146.4669 estimate D2E/DX2 ! ! D31 D(11,5,6,12) 35.3081 estimate D2E/DX2 ! ! D32 D(13,5,6,1) 98.2664 estimate D2E/DX2 ! ! D33 D(13,5,6,12) -79.9587 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.225000 -0.474837 -0.012434 2 6 0 0.225539 -1.930681 -0.172767 3 6 0 1.376084 -2.621268 -0.141362 4 6 0 2.699067 -1.949793 0.091449 5 6 0 2.698434 -0.453924 -0.276554 6 6 0 1.374993 0.216735 -0.044046 7 1 0 -0.739550 0.005131 0.133401 8 1 0 -0.738650 -2.411481 -0.318171 9 1 0 1.409637 -3.702046 -0.251649 10 1 0 2.959990 -2.068965 1.165922 11 1 0 3.497108 0.064638 0.288622 12 1 0 1.407761 1.297468 0.066165 13 1 0 2.959706 -0.334672 -1.350999 14 1 0 3.498281 -2.467565 -0.473627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464646 0.000000 3 C 2.439013 1.342256 0.000000 4 C 2.882238 2.487673 1.501787 0.000000 5 C 2.487584 2.882151 2.542492 1.540471 0.000000 6 C 1.342295 2.439100 2.839671 2.542710 1.501779 7 H 1.087195 2.184606 3.383692 3.955702 3.492639 8 H 2.184648 1.087185 2.132457 3.492684 3.955668 9 H 3.446080 2.132145 1.086909 2.202439 3.494555 10 H 3.377860 3.047693 2.126685 1.112104 2.181171 11 H 3.329919 3.859707 3.449307 2.175702 1.107344 12 H 2.132174 3.446111 3.924355 3.494684 2.202423 13 H 3.047953 3.378039 3.033084 2.181102 1.112167 14 H 3.859797 3.330105 2.153542 1.107313 2.175625 6 7 8 9 10 6 C 0.000000 7 H 2.132500 0.000000 8 H 3.383807 2.458441 0.000000 9 H 3.924429 4.302375 2.507014 0.000000 10 H 3.033259 4.365154 3.999973 2.660837 0.000000 11 H 2.153410 4.239918 4.943785 4.340200 2.368631 12 H 1.086832 2.507110 4.302452 5.009606 3.866749 13 H 2.126850 4.000426 4.365513 3.866587 3.056577 14 H 3.449400 4.943877 4.240153 2.436319 1.771090 11 12 13 14 11 H 0.000000 12 H 2.436130 0.000000 13 H 1.771047 2.660971 0.000000 14 H 2.644443 4.340175 2.368349 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 -1.271568 0.727437 0.080171 2 6 0 -1.271028 -0.728407 -0.080162 3 6 0 -0.120483 -1.418993 -0.048757 4 6 0 1.202500 -0.747517 0.184054 5 6 0 1.201865 0.748352 -0.183949 6 6 0 -0.121576 1.419010 0.048559 7 1 0 -2.236119 1.207404 0.226006 8 1 0 -2.235217 -1.209208 -0.225566 9 1 0 -0.086929 -2.499771 -0.159044 10 1 0 1.463423 -0.866689 1.258527 11 1 0 2.000539 1.266915 0.381227 12 1 0 -0.088809 2.499743 0.158770 13 1 0 1.463137 0.867604 -1.258394 14 1 0 2.001714 -1.265288 -0.381022 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0835036 5.0086082 2.6460559 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3729995598 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.25D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.417411388 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18633 -10.18613 -10.18066 -10.18066 -10.17818 Alpha occ. eigenvalues -- -10.17786 -0.83033 -0.73575 -0.73538 -0.61222 Alpha occ. eigenvalues -- -0.58448 -0.50004 -0.47826 -0.44088 -0.41875 Alpha occ. eigenvalues -- -0.40869 -0.38389 -0.36352 -0.32908 -0.31188 Alpha occ. eigenvalues -- -0.30072 -0.20323 Alpha virt. eigenvalues -- -0.01722 0.08840 0.09756 0.13407 0.13697 Alpha virt. eigenvalues -- 0.14992 0.16857 0.17482 0.19443 0.21607 Alpha virt. eigenvalues -- 0.23703 0.26278 0.26637 0.34702 0.42544 Alpha virt. eigenvalues -- 0.48707 0.50183 0.52888 0.54719 0.58425 Alpha virt. eigenvalues -- 0.58825 0.60863 0.61081 0.63700 0.64838 Alpha virt. eigenvalues -- 0.65625 0.66087 0.71676 0.73290 0.76725 Alpha virt. eigenvalues -- 0.83290 0.85247 0.85694 0.86753 0.87677 Alpha virt. eigenvalues -- 0.90708 0.91015 0.93843 0.94475 0.96803 Alpha virt. eigenvalues -- 1.04635 1.06101 1.07655 1.16833 1.23537 Alpha virt. eigenvalues -- 1.34771 1.36528 1.41154 1.49497 1.51540 Alpha virt. eigenvalues -- 1.58278 1.62114 1.72411 1.75327 1.85128 Alpha virt. eigenvalues -- 1.87260 1.87513 1.93245 1.96246 2.00916 Alpha virt. eigenvalues -- 2.04279 2.06419 2.16604 2.19668 2.21804 Alpha virt. eigenvalues -- 2.23965 2.33854 2.36164 2.39504 2.51275 Alpha virt. eigenvalues -- 2.54016 2.56771 2.61880 2.67868 2.69144 Alpha virt. eigenvalues -- 2.74917 2.96050 3.20071 4.09486 4.16573 Alpha virt. eigenvalues -- 4.17127 4.36359 4.39084 4.62057 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.825982 0.429129 -0.031661 -0.028939 -0.030596 0.670286 2 C 0.429129 4.825963 0.670278 -0.030604 -0.028949 -0.031659 3 C -0.031661 0.670278 4.922693 0.372534 -0.028670 -0.037636 4 C -0.028939 -0.030604 0.372534 5.040204 0.362418 -0.028666 5 C -0.030596 -0.028949 -0.028670 0.362418 5.040269 0.372532 6 C 0.670286 -0.031659 -0.037636 -0.028666 0.372532 4.922628 7 H 0.361991 -0.049170 0.006192 -0.000089 0.006351 -0.049852 8 H -0.049164 0.362000 -0.049849 0.006350 -0.000090 0.006190 9 H 0.005230 -0.035670 0.361638 -0.055438 0.004292 0.000227 10 H 0.003182 -0.006241 -0.041563 0.360167 -0.035395 0.001166 11 H 0.002287 0.000789 0.003497 -0.032521 0.365526 -0.030332 12 H -0.035671 0.005230 0.000226 0.004290 -0.055436 0.361659 13 H -0.006234 0.003181 0.001163 -0.035404 0.360140 -0.041548 14 H 0.000788 0.002289 -0.030318 0.365540 -0.032519 0.003495 7 8 9 10 11 12 1 C 0.361991 -0.049164 0.005230 0.003182 0.002287 -0.035671 2 C -0.049170 0.362000 -0.035670 -0.006241 0.000789 0.005230 3 C 0.006192 -0.049849 0.361638 -0.041563 0.003497 0.000226 4 C -0.000089 0.006350 -0.055438 0.360167 -0.032521 0.004290 5 C 0.006351 -0.000090 0.004292 -0.035395 0.365526 -0.055436 6 C -0.049852 0.006190 0.000227 0.001166 -0.030332 0.361659 7 H 0.615789 -0.005763 -0.000167 0.000013 -0.000145 -0.007569 8 H -0.005763 0.615762 -0.007571 -0.000180 0.000009 -0.000167 9 H -0.000167 -0.007571 0.604685 0.002224 -0.000150 0.000012 10 H 0.000013 -0.000180 0.002224 0.609732 -0.009129 -0.000053 11 H -0.000145 0.000009 -0.000150 -0.009129 0.601022 -0.004132 12 H -0.007569 -0.000167 0.000012 -0.000053 -0.004132 0.604640 13 H -0.000180 0.000013 -0.000053 0.006398 -0.037920 0.002224 14 H 0.000009 -0.000145 -0.004131 -0.037917 0.001314 -0.000150 13 14 1 C -0.006234 0.000788 2 C 0.003181 0.002289 3 C 0.001163 -0.030318 4 C -0.035404 0.365540 5 C 0.360140 -0.032519 6 C -0.041548 0.003495 7 H -0.000180 0.000009 8 H 0.000013 -0.000145 9 H -0.000053 -0.004131 10 H 0.006398 -0.037917 11 H -0.037920 0.001314 12 H 0.002224 -0.000150 13 H 0.609784 -0.009131 14 H -0.009131 0.600976 Mulliken charges: 1 1 C -0.116610 2 C -0.116566 3 C -0.118526 4 C -0.299842 5 C -0.299873 6 C -0.118489 7 H 0.122590 8 H 0.122603 9 H 0.124872 10 H 0.147596 11 H 0.139884 12 H 0.124897 13 H 0.147567 14 H 0.139898 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005979 2 C 0.006037 3 C 0.006345 4 C -0.012348 5 C -0.012422 6 C 0.006408 Electronic spatial extent (au): = 510.9256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4280 Y= 0.0001 Z= 0.0004 Tot= 0.4280 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1717 YY= -34.7560 ZZ= -38.5371 XY= 0.0004 XZ= -0.0010 YZ= 0.3995 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6499 YY= 1.0656 ZZ= -2.7155 XY= 0.0004 XZ= -0.0010 YZ= 0.3995 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6513 YYY= 0.0033 ZZZ= 0.0015 XYY= 0.6943 XXY= -0.0042 XXZ= 0.0014 XZZ= 2.9749 YZZ= 0.0006 YYZ= 0.0003 XYZ= -0.4080 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -311.0089 YYYY= -298.6554 ZZZZ= -58.1262 XXXY= 0.0028 XXXZ= -0.0093 YYYX= -0.0021 YYYZ= 3.7565 ZZZX= 0.0003 ZZZY= -1.5704 XXYY= -104.0474 XXZZ= -65.0869 YYZZ= -66.6042 XXYZ= 2.9519 YYXZ= 0.0002 ZZXY= 0.0006 N-N= 2.183729995598D+02 E-N=-9.765306590951D+02 KE= 2.310713457398D+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 0.001084439 -0.000010287 0.001546701 2 6 0.001090795 0.000052017 -0.001526861 3 6 -0.001473610 -0.004664278 -0.003888833 4 6 0.008419705 -0.000157674 0.004715545 5 6 0.008502072 0.000217854 -0.004752409 6 6 -0.001517956 0.004531980 0.003893120 7 1 0.001294565 0.003302677 -0.000457665 8 1 0.001293853 -0.003296285 0.000436873 9 1 -0.004392948 -0.001326671 0.000326062 10 1 -0.000474919 0.000094142 -0.005068608 11 1 -0.004466611 -0.002319115 -0.004564746 12 1 -0.004392105 0.001368464 -0.000319128 13 1 -0.000500595 -0.000089882 0.005096831 14 1 -0.004466685 0.002297059 0.004563118 ------------------------------------------------------------------- Cartesian Forces: Max 0.008502072 RMS 0.003396576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006637356 RMS 0.002406775 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 --- 0.00533 0.01267 0.01443 0.01667 0.02007 Eigenvalues --- 0.02027 0.02364 0.03701 0.03847 0.05424 Eigenvalues --- 0.05794 0.09488 0.09550 0.09670 0.12230 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21059 Eigenvalues --- 0.21203 0.21999 0.27780 0.31025 0.31656 Eigenvalues --- 0.32372 0.32378 0.32883 0.32886 0.35139 Eigenvalues --- 0.35140 0.35172 0.35181 0.35495 0.53762 Eigenvalues --- 0.55627 RFO step: Lambda=-2.17420550D-03 EMin= 5.33480997D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02489678 RMS(Int)= 0.00052662 Iteration 2 RMS(Cart)= 0.00054686 RMS(Int)= 0.00025800 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76778 0.00399 0.00000 0.01217 0.01225 2.78003 R2 2.53657 -0.00179 0.00000 -0.00277 -0.00270 2.53387 R3 2.05450 0.00025 0.00000 0.00070 0.00070 2.05520 R4 2.53650 -0.00175 0.00000 -0.00269 -0.00262 2.53387 R5 2.05448 0.00025 0.00000 0.00071 0.00071 2.05519 R6 2.83797 0.00594 0.00000 0.01763 0.01762 2.85559 R7 2.05396 0.00115 0.00000 0.00325 0.00325 2.05721 R8 2.91107 0.00342 0.00000 0.01060 0.01041 2.92148 R9 2.10157 -0.00502 0.00000 -0.01540 -0.01540 2.08618 R10 2.09252 -0.00663 0.00000 -0.02002 -0.02002 2.07250 R11 2.83795 0.00594 0.00000 0.01763 0.01762 2.85557 R12 2.09258 -0.00664 0.00000 -0.02005 -0.02005 2.07252 R13 2.10169 -0.00505 0.00000 -0.01550 -0.01550 2.08619 R14 2.05382 0.00120 0.00000 0.00338 0.00338 2.05719 A1 2.10508 0.00167 0.00000 0.00531 0.00519 2.11027 A2 2.04186 0.00276 0.00000 0.01955 0.01941 2.06126 A3 2.13624 -0.00443 0.00000 -0.02479 -0.02492 2.11132 A4 2.10500 0.00168 0.00000 0.00539 0.00527 2.11027 A5 2.04193 0.00275 0.00000 0.01947 0.01933 2.06127 A6 2.13625 -0.00443 0.00000 -0.02480 -0.02493 2.11132 A7 2.12787 -0.00198 0.00000 -0.01443 -0.01472 2.11315 A8 2.13611 -0.00350 0.00000 -0.02102 -0.02117 2.11494 A9 2.01876 0.00546 0.00000 0.03436 0.03412 2.05288 A10 1.97880 0.00003 0.00000 -0.00625 -0.00679 1.97201 A11 1.88447 0.00055 0.00000 0.00735 0.00770 1.89217 A12 1.92586 -0.00072 0.00000 -0.00329 -0.00328 1.92258 A13 1.91236 0.00014 0.00000 0.00595 0.00594 1.91830 A14 1.90969 0.00066 0.00000 0.00583 0.00613 1.91582 A15 1.84793 -0.00072 0.00000 -0.00980 -0.00987 1.83806 A16 1.97907 -0.00001 0.00000 -0.00648 -0.00701 1.97206 A17 1.90976 0.00066 0.00000 0.00578 0.00609 1.91585 A18 1.91220 0.00016 0.00000 0.00608 0.00607 1.91827 A19 1.92565 -0.00069 0.00000 -0.00313 -0.00312 1.92253 A20 1.88463 0.00055 0.00000 0.00725 0.00760 1.89224 A21 1.84775 -0.00072 0.00000 -0.00969 -0.00976 1.83799 A22 2.12770 -0.00194 0.00000 -0.01428 -0.01457 2.11313 A23 2.13621 -0.00351 0.00000 -0.02109 -0.02125 2.11497 A24 2.01884 0.00544 0.00000 0.03427 0.03404 2.05287 D1 0.18546 0.00064 0.00000 0.02405 0.02432 0.20977 D2 -2.95372 -0.00002 0.00000 -0.00539 -0.00542 -2.95914 D3 -2.95346 -0.00003 0.00000 -0.00570 -0.00573 -2.95919 D4 0.19055 -0.00069 0.00000 -0.03514 -0.03546 0.15509 D5 0.02692 -0.00013 0.00000 -0.00053 -0.00065 0.02627 D6 3.13544 -0.00079 0.00000 -0.04146 -0.04069 3.09475 D7 -3.11750 0.00059 0.00000 0.03094 0.03033 -3.08717 D8 -0.00897 -0.00007 0.00000 -0.00999 -0.00972 -0.01869 D9 0.02737 -0.00014 0.00000 -0.00095 -0.00107 0.02630 D10 3.13551 -0.00079 0.00000 -0.04141 -0.04066 3.09485 D11 -3.11677 0.00057 0.00000 0.03018 0.02958 -3.08719 D12 -0.00863 -0.00008 0.00000 -0.01027 -0.01001 -0.01864 D13 -0.40754 -0.00058 0.00000 -0.04000 -0.03994 -0.44748 D14 1.71461 0.00001 0.00000 -0.03130 -0.03138 1.68324 D15 -2.55656 -0.00092 0.00000 -0.04060 -0.04058 -2.59714 D16 2.76539 0.00019 0.00000 -0.00116 -0.00075 2.76464 D17 -1.39564 0.00077 0.00000 0.00754 0.00781 -1.38783 D18 0.61637 -0.00016 0.00000 -0.00176 -0.00140 0.61498 D19 0.56800 0.00122 0.00000 0.06050 0.06078 0.62879 D20 2.72587 0.00080 0.00000 0.05618 0.05631 2.78218 D21 -1.53875 0.00041 0.00000 0.05122 0.05144 -1.48730 D22 -1.53846 0.00039 0.00000 0.05104 0.05126 -1.48721 D23 0.61940 -0.00002 0.00000 0.04672 0.04678 0.66619 D24 2.63797 -0.00042 0.00000 0.04176 0.04192 2.67989 D25 2.72589 0.00080 0.00000 0.05617 0.05630 2.78219 D26 -1.39942 0.00039 0.00000 0.05185 0.05182 -1.34761 D27 0.61914 -0.00001 0.00000 0.04689 0.04696 0.66610 D28 -0.40718 -0.00059 0.00000 -0.04036 -0.04029 -0.44747 D29 2.76539 0.00019 0.00000 -0.00109 -0.00068 2.76472 D30 -2.55633 -0.00092 0.00000 -0.04085 -0.04084 -2.59717 D31 0.61624 -0.00014 0.00000 -0.00159 -0.00122 0.61502 D32 1.71507 0.00000 0.00000 -0.03171 -0.03179 1.68329 D33 -1.39554 0.00077 0.00000 0.00756 0.00783 -1.38771 Item Value Threshold Converged? Maximum Force 0.006637 0.000450 NO RMS Force 0.002407 0.000300 NO Maximum Displacement 0.089951 0.001800 NO RMS Displacement 0.025032 0.001200 NO Predicted change in Energy=-1.138443D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.235268 -0.473816 0.005880 2 6 0 0.235825 -1.931708 -0.191013 3 6 0 1.380204 -2.629980 -0.163842 4 6 0 2.702863 -1.949672 0.103023 5 6 0 2.702273 -0.453999 -0.288146 6 6 0 1.379115 0.225327 -0.021301 7 1 0 -0.721397 0.023551 0.148072 8 1 0 -0.720452 -2.429801 -0.333244 9 1 0 1.381636 -3.713809 -0.265948 10 1 0 2.940353 -2.057634 1.175712 11 1 0 3.508596 0.068158 0.241022 12 1 0 1.379743 1.309157 0.080709 13 1 0 2.939774 -0.345880 -1.360826 14 1 0 3.509600 -2.471157 -0.426149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471127 0.000000 3 C 2.447188 1.340867 0.000000 4 C 2.876910 2.484563 1.511113 0.000000 5 C 2.484543 2.876877 2.549159 1.545979 0.000000 6 C 1.340867 2.447185 2.858863 2.549193 1.511105 7 H 1.087567 2.203245 3.399301 3.952366 3.484230 8 H 2.203243 1.087562 2.116960 3.484241 3.952324 9 H 3.447551 2.119996 1.088629 2.234716 3.517234 10 H 3.345814 3.032864 2.134491 1.103956 2.184309 11 H 3.326214 3.859682 3.460334 2.177128 1.096733 12 H 2.120003 3.447547 3.946721 3.517259 2.234695 13 H 3.032920 3.345841 3.013660 2.184292 1.103965 14 H 3.859698 3.326244 2.151362 1.096720 2.177096 6 7 8 9 10 6 C 0.000000 7 H 2.116968 0.000000 8 H 3.399293 2.500120 0.000000 9 H 3.946727 4.308367 2.464139 0.000000 10 H 3.013671 4.335411 3.977052 2.692749 0.000000 11 H 2.151326 4.231249 4.945141 4.368552 2.390719 12 H 1.088620 2.464165 4.308361 5.034914 3.869085 13 H 2.134540 3.977114 4.335425 3.869044 3.060086 14 H 3.460332 4.945163 4.231274 2.469428 1.749572 11 12 13 14 11 H 0.000000 12 H 2.469371 0.000000 13 H 1.749543 2.692744 0.000000 14 H 2.625498 4.368521 2.390633 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 -1.265367 0.729420 0.092138 2 6 0 -1.264955 -0.730122 -0.092127 3 6 0 -0.120647 -1.428247 -0.058911 4 6 0 1.202080 -0.745787 0.202056 5 6 0 1.201640 0.746444 -0.202046 6 6 0 -0.121450 1.428187 0.058907 7 1 0 -2.221983 1.228094 0.230019 8 1 0 -2.221282 -1.229332 -0.230041 9 1 0 -0.119322 -2.512920 -0.151632 10 1 0 1.439560 -0.844483 1.275639 11 1 0 2.008015 1.273081 0.322582 12 1 0 -0.120714 2.512859 0.151532 13 1 0 1.439152 0.845250 -1.275622 14 1 0 2.008765 -1.271914 -0.322582 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0296183 5.0252846 2.6427956 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1099977610 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.32D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex2\endo\ring_631gd_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001399 -0.000006 0.000049 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418602873 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001300404 -0.002735330 -0.001185523 2 6 -0.001297147 0.002736985 0.001185999 3 6 0.001747123 -0.000964914 -0.000039980 4 6 0.000725911 0.000822591 0.000523778 5 6 0.000748354 -0.000811856 -0.000521840 6 6 0.001743750 0.000955738 0.000030071 7 1 0.000188945 0.000491445 0.000200966 8 1 0.000186413 -0.000492432 -0.000200372 9 1 -0.000937713 0.000385080 -0.000532518 10 1 -0.000793760 0.000575524 -0.000217664 11 1 0.000363560 -0.000394753 0.000027118 12 1 -0.000938601 -0.000380651 0.000536129 13 1 -0.000802518 -0.000574438 0.000220553 14 1 0.000366086 0.000387013 -0.000026717 ------------------------------------------------------------------- Cartesian Forces: Max 0.002736985 RMS 0.000950343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002056627 RMS 0.000497210 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.19D-03 DEPred=-1.14D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 5.0454D-01 6.6053D-01 Trust test= 1.05D+00 RLast= 2.20D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00504 0.01272 0.01481 0.01641 0.01993 Eigenvalues --- 0.02067 0.02349 0.03713 0.03917 0.05402 Eigenvalues --- 0.05903 0.09470 0.09521 0.09755 0.12184 Eigenvalues --- 0.13983 0.15957 0.15996 0.15999 0.20858 Eigenvalues --- 0.21221 0.21999 0.28156 0.30893 0.31016 Eigenvalues --- 0.32230 0.32375 0.32884 0.33073 0.35137 Eigenvalues --- 0.35140 0.35176 0.35195 0.37453 0.53759 Eigenvalues --- 0.56293 RFO step: Lambda=-2.40644856D-04 EMin= 5.04379910D-03 Quartic linear search produced a step of 0.10627. Iteration 1 RMS(Cart)= 0.02060397 RMS(Int)= 0.00024307 Iteration 2 RMS(Cart)= 0.00027116 RMS(Int)= 0.00007604 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78003 -0.00206 0.00130 -0.00560 -0.00424 2.77579 R2 2.53387 0.00107 -0.00029 0.00240 0.00215 2.53602 R3 2.05520 0.00008 0.00007 0.00026 0.00033 2.05553 R4 2.53387 0.00107 -0.00028 0.00239 0.00215 2.53603 R5 2.05519 0.00009 0.00008 0.00027 0.00034 2.05554 R6 2.85559 0.00045 0.00187 0.00090 0.00275 2.85834 R7 2.05721 -0.00033 0.00035 -0.00109 -0.00075 2.05646 R8 2.92148 -0.00140 0.00111 -0.00656 -0.00554 2.91594 R9 2.08618 -0.00044 -0.00164 -0.00128 -0.00292 2.08326 R10 2.07250 0.00010 -0.00213 0.00060 -0.00153 2.07098 R11 2.85557 0.00045 0.00187 0.00091 0.00276 2.85833 R12 2.07252 0.00009 -0.00213 0.00058 -0.00155 2.07098 R13 2.08619 -0.00044 -0.00165 -0.00130 -0.00295 2.08325 R14 2.05719 -0.00033 0.00036 -0.00108 -0.00072 2.05648 A1 2.11027 -0.00006 0.00055 -0.00131 -0.00083 2.10944 A2 2.06126 0.00058 0.00206 0.00425 0.00631 2.06758 A3 2.11132 -0.00052 -0.00265 -0.00271 -0.00536 2.10596 A4 2.11027 -0.00006 0.00056 -0.00132 -0.00082 2.10945 A5 2.06127 0.00058 0.00205 0.00425 0.00630 2.06757 A6 2.11132 -0.00052 -0.00265 -0.00271 -0.00536 2.10596 A7 2.11315 0.00010 -0.00156 -0.00220 -0.00392 2.10923 A8 2.11494 -0.00108 -0.00225 -0.00562 -0.00782 2.10712 A9 2.05288 0.00099 0.00363 0.00778 0.01144 2.06432 A10 1.97201 -0.00007 -0.00072 -0.00601 -0.00704 1.96497 A11 1.89217 0.00001 0.00082 -0.00151 -0.00061 1.89155 A12 1.92258 0.00034 -0.00035 0.00660 0.00632 1.92891 A13 1.91830 -0.00012 0.00063 -0.00221 -0.00155 1.91675 A14 1.91582 -0.00042 0.00065 -0.00199 -0.00121 1.91461 A15 1.83806 0.00029 -0.00105 0.00598 0.00488 1.84294 A16 1.97206 -0.00008 -0.00074 -0.00605 -0.00710 1.96496 A17 1.91585 -0.00042 0.00065 -0.00202 -0.00125 1.91460 A18 1.91827 -0.00011 0.00064 -0.00218 -0.00151 1.91676 A19 1.92253 0.00035 -0.00033 0.00665 0.00639 1.92892 A20 1.89224 0.00001 0.00081 -0.00158 -0.00069 1.89154 A21 1.83799 0.00029 -0.00104 0.00603 0.00495 1.84294 A22 2.11313 0.00010 -0.00155 -0.00218 -0.00389 2.10924 A23 2.11497 -0.00108 -0.00226 -0.00563 -0.00784 2.10712 A24 2.05287 0.00099 0.00362 0.00779 0.01143 2.06431 D1 0.20977 -0.00020 0.00258 -0.00003 0.00256 0.21233 D2 -2.95914 -0.00002 -0.00058 0.00901 0.00844 -2.95070 D3 -2.95919 -0.00001 -0.00061 0.00908 0.00847 -2.95072 D4 0.15509 0.00017 -0.00377 0.01812 0.01435 0.16944 D5 0.02627 0.00010 -0.00007 0.00961 0.00951 0.03578 D6 3.09475 0.00021 -0.00432 0.00947 0.00526 3.10001 D7 -3.08717 -0.00011 0.00322 0.00013 0.00328 -3.08388 D8 -0.01869 0.00000 -0.00103 0.00000 -0.00097 -0.01966 D9 0.02630 0.00010 -0.00011 0.00963 0.00949 0.03579 D10 3.09485 0.00021 -0.00432 0.00938 0.00516 3.10001 D11 -3.08719 -0.00011 0.00314 0.00022 0.00330 -3.08389 D12 -0.01864 0.00000 -0.00106 -0.00004 -0.00103 -0.01967 D13 -0.44748 -0.00024 -0.00424 -0.02764 -0.03186 -0.47934 D14 1.68324 -0.00043 -0.00333 -0.03548 -0.03885 1.64439 D15 -2.59714 0.00010 -0.00431 -0.02567 -0.02994 -2.62708 D16 2.76464 -0.00026 -0.00008 -0.02686 -0.02687 2.73777 D17 -1.38783 -0.00045 0.00083 -0.03470 -0.03385 -1.42168 D18 0.61498 0.00008 -0.00015 -0.02489 -0.02495 0.59003 D19 0.62879 0.00007 0.00646 0.03409 0.04055 0.66934 D20 2.78218 0.00015 0.00598 0.03691 0.04289 2.82506 D21 -1.48730 0.00019 0.00547 0.04180 0.04729 -1.44001 D22 -1.48721 0.00019 0.00545 0.04170 0.04718 -1.44003 D23 0.66619 0.00027 0.00497 0.04453 0.04952 0.71570 D24 2.67989 0.00031 0.00445 0.04941 0.05392 2.73381 D25 2.78219 0.00014 0.00598 0.03689 0.04286 2.82505 D26 -1.34761 0.00022 0.00551 0.03972 0.04520 -1.30240 D27 0.66610 0.00027 0.00499 0.04460 0.04960 0.71570 D28 -0.44747 -0.00024 -0.00428 -0.02760 -0.03186 -0.47933 D29 2.76472 -0.00026 -0.00007 -0.02694 -0.02694 2.73778 D30 -2.59717 0.00011 -0.00434 -0.02560 -0.02991 -2.62707 D31 0.61502 0.00009 -0.00013 -0.02495 -0.02499 0.59003 D32 1.68329 -0.00043 -0.00338 -0.03548 -0.03889 1.64440 D33 -1.38771 -0.00045 0.00083 -0.03482 -0.03397 -1.42168 Item Value Threshold Converged? Maximum Force 0.002057 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.067624 0.001800 NO RMS Displacement 0.020649 0.001200 NO Predicted change in Energy=-1.337947D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.238348 -0.475722 0.011428 2 6 0 0.238905 -1.929803 -0.196596 3 6 0 1.384663 -2.628141 -0.173243 4 6 0 2.703492 -1.945297 0.113589 5 6 0 2.702933 -0.458353 -0.298719 6 6 0 1.383578 0.223476 -0.011914 7 1 0 -0.714672 0.025647 0.164934 8 1 0 -0.713733 -2.431891 -0.350128 9 1 0 1.378849 -3.710163 -0.289203 10 1 0 2.913512 -2.034072 1.192163 11 1 0 3.523364 0.065039 0.205245 12 1 0 1.376948 1.305500 0.104043 13 1 0 2.912894 -0.369409 -1.377286 14 1 0 3.524321 -2.468073 -0.390364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468886 0.000000 3 C 2.445618 1.342007 0.000000 4 C 2.871762 2.484078 1.512567 0.000000 5 C 2.484083 2.871764 2.541959 1.543048 0.000000 6 C 1.342004 2.445607 2.856177 2.541948 1.512563 7 H 1.087742 2.205402 3.400612 3.946023 3.482708 8 H 2.205398 1.087743 2.114963 3.482705 3.946023 9 H 3.442779 2.116065 1.088233 2.243139 3.511061 10 H 3.313471 3.015468 2.134158 1.102412 2.179441 11 H 3.334864 3.863747 3.459843 2.173026 1.095914 12 H 2.116068 3.442777 3.943410 3.511053 2.243130 13 H 3.015465 3.313469 2.981121 2.179444 1.102407 14 H 3.863744 3.334853 2.156595 1.095913 2.173028 6 7 8 9 10 6 C 0.000000 7 H 2.114962 0.000000 8 H 3.400600 2.510933 0.000000 9 H 3.943403 4.306430 2.452874 0.000000 10 H 2.981111 4.296669 3.961544 2.712733 0.000000 11 H 2.156605 4.238411 4.949353 4.369848 2.398373 12 H 1.088240 2.452878 4.306428 5.031056 3.833768 13 H 2.134142 3.961534 4.296663 3.833778 3.061563 14 H 3.459833 4.949350 4.238400 2.481144 1.750953 11 12 13 14 11 H 0.000000 12 H 2.481146 0.000000 13 H 1.750949 2.712709 0.000000 14 H 2.602193 4.369841 2.398384 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 -1.263910 0.728374 0.094664 2 6 0 -1.263973 -0.728260 -0.094660 3 6 0 -0.118511 -1.426726 -0.062339 4 6 0 1.200610 -0.740813 0.215690 5 6 0 1.200679 0.740710 -0.215690 6 6 0 -0.118384 1.426729 0.062336 7 1 0 -2.216716 1.232079 0.241718 8 1 0 -2.216826 -1.231875 -0.241724 9 1 0 -0.124786 -2.510146 -0.164387 10 1 0 1.410603 -0.815812 1.295315 11 1 0 2.021336 1.270186 0.281505 12 1 0 -0.124553 2.510156 0.164380 13 1 0 1.410669 0.815699 -1.295311 14 1 0 2.021213 -1.270370 -0.281507 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0414114 5.0267652 2.6528294 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2620405184 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.36D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex2\endo\ring_631gd_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001368 -0.000001 0.000162 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418796081 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000601357 -0.001285566 -0.000253576 2 6 -0.000603641 0.001281860 0.000252424 3 6 0.000972069 -0.000326827 0.000307185 4 6 -0.000495651 0.000201478 -0.000574023 5 6 -0.000496735 -0.000205554 0.000575304 6 6 0.000973904 0.000338736 -0.000304422 7 1 0.000009275 -0.000050968 0.000121535 8 1 0.000009426 0.000050794 -0.000121154 9 1 0.000003221 0.000164075 -0.000302542 10 1 -0.000340942 0.000341535 0.000651736 11 1 0.000452816 0.000178849 0.000158905 12 1 0.000002362 -0.000167936 0.000302030 13 1 -0.000339329 -0.000342461 -0.000654698 14 1 0.000454584 -0.000178014 -0.000158703 ------------------------------------------------------------------- Cartesian Forces: Max 0.001285566 RMS 0.000483165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001039151 RMS 0.000249216 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.93D-04 DEPred=-1.34D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 8.4853D-01 5.4485D-01 Trust test= 1.44D+00 RLast= 1.82D-01 DXMaxT set to 5.45D-01 ITU= 1 1 0 Eigenvalues --- 0.00243 0.01274 0.01476 0.01634 0.01987 Eigenvalues --- 0.02111 0.02345 0.03753 0.03975 0.05427 Eigenvalues --- 0.05906 0.09307 0.09443 0.09778 0.12120 Eigenvalues --- 0.15941 0.15951 0.15998 0.16189 0.20721 Eigenvalues --- 0.21140 0.21999 0.28069 0.31004 0.31666 Eigenvalues --- 0.32375 0.32867 0.32885 0.34553 0.35139 Eigenvalues --- 0.35146 0.35177 0.35213 0.37908 0.53723 Eigenvalues --- 0.55702 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.57552812D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.86491 -0.86491 Iteration 1 RMS(Cart)= 0.03249505 RMS(Int)= 0.00058060 Iteration 2 RMS(Cart)= 0.00065590 RMS(Int)= 0.00018640 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00018640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77579 -0.00104 -0.00366 -0.00067 -0.00417 2.77162 R2 2.53602 0.00066 0.00186 0.00106 0.00300 2.53902 R3 2.05553 -0.00001 0.00029 -0.00018 0.00011 2.05564 R4 2.53603 0.00066 0.00186 0.00105 0.00300 2.53903 R5 2.05554 -0.00001 0.00030 -0.00018 0.00011 2.05565 R6 2.85834 -0.00040 0.00238 -0.00242 -0.00011 2.85823 R7 2.05646 -0.00013 -0.00065 0.00005 -0.00060 2.05586 R8 2.91594 -0.00050 -0.00479 -0.00042 -0.00539 2.91055 R9 2.08326 0.00054 -0.00252 0.00299 0.00047 2.08373 R10 2.07098 0.00050 -0.00132 0.00151 0.00019 2.07117 R11 2.85833 -0.00040 0.00238 -0.00241 -0.00010 2.85823 R12 2.07098 0.00050 -0.00134 0.00152 0.00018 2.07115 R13 2.08325 0.00055 -0.00255 0.00302 0.00047 2.08371 R14 2.05648 -0.00013 -0.00062 0.00003 -0.00060 2.05588 A1 2.10944 -0.00005 -0.00072 -0.00101 -0.00192 2.10752 A2 2.06758 -0.00001 0.00546 -0.00073 0.00482 2.07240 A3 2.10596 0.00005 -0.00463 0.00161 -0.00293 2.10304 A4 2.10945 -0.00005 -0.00071 -0.00102 -0.00192 2.10753 A5 2.06757 -0.00001 0.00545 -0.00073 0.00482 2.07239 A6 2.10596 0.00006 -0.00463 0.00162 -0.00292 2.10304 A7 2.10923 -0.00003 -0.00339 -0.00355 -0.00736 2.10187 A8 2.10712 -0.00003 -0.00676 0.00365 -0.00291 2.10422 A9 2.06432 0.00006 0.00989 0.00012 0.01021 2.07454 A10 1.96497 0.00004 -0.00609 -0.00405 -0.01092 1.95405 A11 1.89155 0.00004 -0.00053 -0.00027 -0.00066 1.89090 A12 1.92891 0.00000 0.00547 0.00090 0.00661 1.93551 A13 1.91675 -0.00017 -0.00134 -0.00164 -0.00289 1.91386 A14 1.91461 -0.00007 -0.00105 0.00311 0.00238 1.91698 A15 1.84294 0.00017 0.00422 0.00228 0.00640 1.84934 A16 1.96496 0.00004 -0.00614 -0.00403 -0.01094 1.95402 A17 1.91460 -0.00007 -0.00108 0.00313 0.00236 1.91697 A18 1.91676 -0.00017 -0.00130 -0.00166 -0.00287 1.91389 A19 1.92892 0.00000 0.00553 0.00085 0.00662 1.93554 A20 1.89154 0.00004 -0.00060 -0.00021 -0.00067 1.89087 A21 1.84294 0.00017 0.00428 0.00226 0.00643 1.84938 A22 2.10924 -0.00003 -0.00336 -0.00358 -0.00736 2.10189 A23 2.10712 -0.00003 -0.00678 0.00365 -0.00292 2.10420 A24 2.06431 0.00007 0.00989 0.00014 0.01023 2.07453 D1 0.21233 0.00007 0.00221 0.02023 0.02236 0.23469 D2 -2.95070 0.00008 0.00730 0.01364 0.02090 -2.92979 D3 -2.95072 0.00008 0.00733 0.01361 0.02090 -2.92981 D4 0.16944 0.00009 0.01241 0.00701 0.01945 0.18889 D5 0.03578 -0.00006 0.00823 -0.00722 0.00099 0.03677 D6 3.10001 0.00002 0.00455 -0.00397 0.00065 3.10066 D7 -3.08388 -0.00007 0.00284 -0.00042 0.00238 -3.08150 D8 -0.01966 0.00002 -0.00084 0.00283 0.00204 -0.01762 D9 0.03579 -0.00006 0.00821 -0.00726 0.00093 0.03672 D10 3.10001 0.00003 0.00446 -0.00391 0.00062 3.10063 D11 -3.08389 -0.00007 0.00285 -0.00049 0.00232 -3.08157 D12 -0.01967 0.00002 -0.00089 0.00286 0.00201 -0.01766 D13 -0.47934 -0.00007 -0.02756 -0.01567 -0.04312 -0.52246 D14 1.64439 -0.00023 -0.03360 -0.02055 -0.05417 1.59023 D15 -2.62708 0.00000 -0.02590 -0.01748 -0.04323 -2.67031 D16 2.73777 -0.00014 -0.02324 -0.01910 -0.04227 2.69550 D17 -1.42168 -0.00031 -0.02928 -0.02397 -0.05331 -1.47499 D18 0.59003 -0.00008 -0.02158 -0.02091 -0.04237 0.54765 D19 0.66934 0.00012 0.03507 0.02710 0.06212 0.73146 D20 2.82506 0.00010 0.03709 0.02766 0.06469 2.88975 D21 -1.44001 0.00017 0.04090 0.03122 0.07216 -1.36785 D22 -1.44003 0.00017 0.04081 0.03129 0.07213 -1.36789 D23 0.71570 0.00015 0.04283 0.03185 0.07469 0.79040 D24 2.73381 0.00021 0.04664 0.03542 0.08217 2.81598 D25 2.82505 0.00010 0.03707 0.02770 0.06470 2.88976 D26 -1.30240 0.00008 0.03909 0.02825 0.06727 -1.23514 D27 0.71570 0.00015 0.04290 0.03182 0.07474 0.79044 D28 -0.47933 -0.00007 -0.02756 -0.01572 -0.04317 -0.52250 D29 2.73778 -0.00014 -0.02330 -0.01905 -0.04228 2.69549 D30 -2.62707 0.00000 -0.02587 -0.01752 -0.04325 -2.67032 D31 0.59003 -0.00008 -0.02161 -0.02086 -0.04236 0.54768 D32 1.64440 -0.00023 -0.03364 -0.02057 -0.05422 1.59018 D33 -1.42168 -0.00031 -0.02938 -0.02390 -0.05333 -1.47501 Item Value Threshold Converged? Maximum Force 0.001039 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.107373 0.001800 NO RMS Displacement 0.032622 0.001200 NO Predicted change in Energy=-9.482221D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.244208 -0.478858 0.024687 2 6 0 0.244761 -1.926663 -0.209864 3 6 0 1.391749 -2.626029 -0.186262 4 6 0 2.701495 -1.938971 0.130283 5 6 0 2.700950 -0.464676 -0.315424 6 6 0 1.390671 0.221366 0.001131 7 1 0 -0.705534 0.022715 0.197092 8 1 0 -0.704600 -2.428945 -0.382324 9 1 0 1.384491 -3.705307 -0.322897 10 1 0 2.869847 -1.997425 1.218446 11 1 0 3.541305 0.064360 0.148426 12 1 0 1.382583 1.300643 0.137790 13 1 0 2.869223 -0.406072 -1.403586 14 1 0 3.542251 -2.467401 -0.333548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466681 0.000000 3 C 2.443704 1.343597 0.000000 4 C 2.860304 2.480201 1.512509 0.000000 5 C 2.480212 2.860317 2.530244 1.540195 0.000000 6 C 1.343594 2.443697 2.853554 2.530216 1.512512 7 H 1.087800 2.206523 3.400206 3.931987 3.479131 8 H 2.206521 1.087803 2.114701 3.479127 3.931996 9 H 3.439626 2.115499 1.087917 2.249403 3.497829 10 H 3.259614 2.989340 2.133804 1.102660 2.174994 11 H 3.343837 3.867783 3.459884 2.172313 1.096008 12 H 2.115494 3.439623 3.940031 3.497812 2.249410 13 H 2.989308 3.259597 2.931384 2.175009 1.102654 14 H 3.867780 3.343821 2.161368 1.096015 2.172332 6 7 8 9 10 6 C 0.000000 7 H 2.114696 0.000000 8 H 3.400198 2.519199 0.000000 9 H 3.940024 4.305431 2.448863 0.000000 10 H 2.931356 4.231723 3.940222 2.738409 0.000000 11 H 2.161383 4.247322 4.952371 4.368567 2.418006 12 H 1.087925 2.448847 4.305425 5.027104 3.775848 13 H 2.133782 3.940167 4.231690 3.775879 3.067157 14 H 3.459881 4.952367 4.247305 2.487660 1.755475 11 12 13 14 11 H 0.000000 12 H 2.487688 0.000000 13 H 1.755488 2.738397 0.000000 14 H 2.577230 4.368580 2.418062 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 -1.260505 0.726196 0.102968 2 6 0 -1.260643 -0.725955 -0.102971 3 6 0 -0.113987 -1.425264 -0.065577 4 6 0 1.196089 -0.732717 0.237347 5 6 0 1.196239 0.732497 -0.237361 6 6 0 -0.113710 1.425274 0.065598 7 1 0 -2.210007 1.231524 0.265445 8 1 0 -2.210244 -1.231091 -0.265486 9 1 0 -0.121759 -2.507024 -0.180891 10 1 0 1.364426 -0.769769 1.326452 11 1 0 2.036851 1.270183 0.215958 12 1 0 -0.121284 2.507042 0.180935 13 1 0 1.364528 0.769539 -1.326468 14 1 0 2.036588 -1.270596 -0.215969 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529261 5.0397160 2.6714222 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5267629994 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex2\endo\ring_631gd_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002228 -0.000001 0.000026 Ang= 0.26 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418897994 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000205924 0.000499664 -0.000102506 2 6 0.000203615 -0.000503810 0.000100267 3 6 -0.000403287 0.000276453 0.000313723 4 6 -0.000415716 -0.000117363 -0.000886139 5 6 -0.000427738 0.000109775 0.000889451 6 6 -0.000399877 -0.000263598 -0.000313072 7 1 -0.000151700 -0.000386744 0.000098508 8 1 -0.000150553 0.000386596 -0.000096396 9 1 0.000474229 0.000027358 -0.000111543 10 1 0.000132544 0.000193787 0.000535589 11 1 0.000161743 0.000237885 0.000064522 12 1 0.000474722 -0.000031735 0.000110190 13 1 0.000136465 -0.000194507 -0.000537783 14 1 0.000159629 -0.000233761 -0.000064812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000889451 RMS 0.000342607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000540534 RMS 0.000195479 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -1.02D-04 DEPred=-9.48D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.72D-01 DXNew= 9.1633D-01 8.1581D-01 Trust test= 1.07D+00 RLast= 2.72D-01 DXMaxT set to 8.16D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01278 0.01458 0.01631 0.01983 Eigenvalues --- 0.02107 0.02343 0.03812 0.04072 0.05459 Eigenvalues --- 0.05992 0.09109 0.09332 0.09748 0.12026 Eigenvalues --- 0.15949 0.15963 0.15997 0.17849 0.20516 Eigenvalues --- 0.21007 0.21999 0.27916 0.30980 0.31597 Eigenvalues --- 0.32375 0.32884 0.32919 0.35093 0.35139 Eigenvalues --- 0.35174 0.35186 0.35470 0.37471 0.53663 Eigenvalues --- 0.55677 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.90884211D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19695 -0.49814 0.30119 Iteration 1 RMS(Cart)= 0.00250088 RMS(Int)= 0.00004529 Iteration 2 RMS(Cart)= 0.00000621 RMS(Int)= 0.00004490 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77162 0.00007 0.00046 -0.00014 0.00027 2.77189 R2 2.53902 -0.00007 -0.00006 -0.00014 -0.00022 2.53880 R3 2.05564 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R4 2.53903 -0.00007 -0.00006 -0.00014 -0.00023 2.53880 R5 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R6 2.85823 -0.00026 -0.00085 0.00045 -0.00037 2.85785 R7 2.05586 -0.00002 0.00011 -0.00014 -0.00003 2.05583 R8 2.91055 -0.00016 0.00061 -0.00136 -0.00071 2.90984 R9 2.08373 0.00054 0.00097 0.00044 0.00141 2.08513 R10 2.07117 0.00026 0.00050 0.00000 0.00050 2.07166 R11 2.85823 -0.00026 -0.00085 0.00045 -0.00038 2.85786 R12 2.07115 0.00027 0.00050 0.00001 0.00051 2.07166 R13 2.08371 0.00054 0.00098 0.00043 0.00141 2.08513 R14 2.05588 -0.00002 0.00010 -0.00015 -0.00005 2.05583 A1 2.10752 -0.00004 -0.00013 -0.00017 -0.00027 2.10726 A2 2.07240 -0.00039 -0.00095 -0.00134 -0.00231 2.07009 A3 2.10304 0.00044 0.00104 0.00162 0.00264 2.10567 A4 2.10753 -0.00004 -0.00013 -0.00017 -0.00027 2.10726 A5 2.07239 -0.00039 -0.00095 -0.00133 -0.00230 2.07009 A6 2.10304 0.00044 0.00104 0.00162 0.00264 2.10567 A7 2.10187 0.00002 -0.00027 0.00035 0.00018 2.10205 A8 2.10422 0.00045 0.00178 0.00100 0.00273 2.10695 A9 2.07454 -0.00047 -0.00143 -0.00104 -0.00253 2.07201 A10 1.95405 0.00005 -0.00003 -0.00012 0.00004 1.95410 A11 1.89090 0.00009 0.00006 0.00110 0.00112 1.89202 A12 1.93551 -0.00006 -0.00060 0.00048 -0.00019 1.93533 A13 1.91386 -0.00018 -0.00010 -0.00208 -0.00221 1.91165 A14 1.91698 0.00008 0.00083 0.00046 0.00122 1.91820 A15 1.84934 0.00002 -0.00021 0.00015 -0.00004 1.84930 A16 1.95402 0.00005 -0.00002 -0.00011 0.00007 1.95409 A17 1.91697 0.00008 0.00084 0.00047 0.00123 1.91820 A18 1.91389 -0.00019 -0.00011 -0.00209 -0.00223 1.91166 A19 1.93554 -0.00006 -0.00062 0.00048 -0.00020 1.93534 A20 1.89087 0.00009 0.00008 0.00109 0.00114 1.89201 A21 1.84938 0.00002 -0.00022 0.00013 -0.00006 1.84931 A22 2.10189 0.00001 -0.00028 0.00035 0.00017 2.10205 A23 2.10420 0.00046 0.00179 0.00101 0.00274 2.10694 A24 2.07453 -0.00046 -0.00143 -0.00104 -0.00252 2.07201 D1 0.23469 0.00002 0.00363 -0.00210 0.00156 0.23626 D2 -2.92979 0.00006 0.00158 0.00338 0.00496 -2.92484 D3 -2.92981 0.00006 0.00157 0.00341 0.00498 -2.92483 D4 0.18889 0.00010 -0.00049 0.00888 0.00838 0.19726 D5 0.03677 -0.00004 -0.00267 0.00144 -0.00122 0.03556 D6 3.10066 0.00001 -0.00145 0.00619 0.00473 3.10539 D7 -3.08150 -0.00007 -0.00052 -0.00412 -0.00464 -3.08614 D8 -0.01762 -0.00002 0.00069 0.00063 0.00131 -0.01631 D9 0.03672 -0.00003 -0.00268 0.00150 -0.00116 0.03556 D10 3.10063 0.00001 -0.00143 0.00618 0.00474 3.10537 D11 -3.08157 -0.00007 -0.00054 -0.00403 -0.00456 -3.08613 D12 -0.01766 -0.00002 0.00071 0.00065 0.00134 -0.01632 D13 -0.52246 0.00006 0.00110 -0.00067 0.00041 -0.52205 D14 1.59023 -0.00008 0.00103 -0.00261 -0.00157 1.58866 D15 -2.67031 -0.00004 0.00050 -0.00153 -0.00106 -2.67137 D16 2.69550 -0.00003 -0.00023 -0.00536 -0.00560 2.68990 D17 -1.47499 -0.00017 -0.00030 -0.00730 -0.00758 -1.48258 D18 0.54765 -0.00013 -0.00083 -0.00622 -0.00708 0.54058 D19 0.73146 -0.00004 0.00002 -0.00009 -0.00004 0.73142 D20 2.88975 -0.00002 -0.00018 0.00079 0.00064 2.89039 D21 -1.36785 -0.00005 -0.00003 0.00002 -0.00002 -1.36787 D22 -1.36789 -0.00005 0.00000 0.00001 0.00001 -1.36789 D23 0.79040 -0.00004 -0.00020 0.00090 0.00069 0.79108 D24 2.81598 -0.00007 -0.00006 0.00012 0.00004 2.81601 D25 2.88976 -0.00002 -0.00017 0.00077 0.00063 2.89038 D26 -1.23514 0.00000 -0.00037 0.00165 0.00131 -1.23383 D27 0.79044 -0.00004 -0.00022 0.00088 0.00065 0.79110 D28 -0.52250 0.00006 0.00109 -0.00062 0.00046 -0.52204 D29 2.69549 -0.00003 -0.00021 -0.00538 -0.00560 2.68989 D30 -2.67032 -0.00004 0.00049 -0.00150 -0.00104 -2.67136 D31 0.54768 -0.00013 -0.00082 -0.00626 -0.00710 0.54057 D32 1.59018 -0.00008 0.00103 -0.00256 -0.00152 1.58866 D33 -1.47501 -0.00017 -0.00027 -0.00732 -0.00758 -1.48259 Item Value Threshold Converged? Maximum Force 0.000541 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.007047 0.001800 NO RMS Displacement 0.002503 0.001200 NO Predicted change in Energy=-7.378833D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.243831 -0.478761 0.024525 2 6 0 0.244382 -1.926760 -0.209704 3 6 0 1.391350 -2.625894 -0.184996 4 6 0 2.700907 -1.938601 0.130870 5 6 0 2.700358 -0.465051 -0.316005 6 6 0 1.390268 0.221243 -0.000165 7 1 0 -0.706690 0.020005 0.200519 8 1 0 -0.705759 -2.426248 -0.385706 9 1 0 1.387747 -3.704683 -0.325436 10 1 0 2.869464 -1.993716 1.219930 11 1 0 3.540930 0.065500 0.146355 12 1 0 1.385841 1.300029 0.140290 13 1 0 2.868883 -0.409802 -1.405061 14 1 0 3.541888 -2.468525 -0.331468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466822 0.000000 3 C 2.443538 1.343478 0.000000 4 C 2.860011 2.480049 1.512311 0.000000 5 C 2.480054 2.860019 2.529803 1.539820 0.000000 6 C 1.343478 2.443538 2.853130 2.529796 1.512312 7 H 1.087765 2.205157 3.398702 3.930993 3.479950 8 H 2.205157 1.087765 2.116131 3.479946 3.931003 9 H 3.440580 2.116999 1.087898 2.247588 3.495462 10 H 3.258532 2.989882 2.135015 1.103405 2.173593 11 H 3.343938 3.868217 3.460359 2.173085 1.096276 12 H 2.116998 3.440581 3.939380 3.495456 2.247591 13 H 2.989878 3.258535 2.929629 2.173598 1.103402 14 H 3.868213 3.343932 2.161258 1.096278 2.173089 6 7 8 9 10 6 C 0.000000 7 H 2.116129 0.000000 8 H 3.398703 2.515515 0.000000 9 H 3.939379 4.305415 2.453731 0.000000 10 H 2.929624 4.228847 3.943016 2.740630 0.000000 11 H 2.161266 4.248208 4.952399 4.367272 2.417395 12 H 1.087900 2.453727 4.305416 5.026336 3.770347 13 H 2.135007 3.943012 4.228854 3.770358 3.065838 14 H 3.460358 4.952394 4.248204 2.483636 1.756255 11 12 13 14 11 H 0.000000 12 H 2.483648 0.000000 13 H 1.756259 2.740628 0.000000 14 H 2.578681 4.367275 2.417411 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 -1.260590 0.726246 0.102872 2 6 0 -1.260691 -0.726075 -0.102873 3 6 0 -0.114036 -1.425102 -0.064440 4 6 0 1.195832 -0.732325 0.237865 5 6 0 1.195938 0.732164 -0.237865 6 6 0 -0.113840 1.425116 0.064437 7 1 0 -2.210886 1.228798 0.269037 8 1 0 -2.211058 -1.228497 -0.269030 9 1 0 -0.118124 -2.506440 -0.183665 10 1 0 1.364376 -0.766115 1.327797 11 1 0 2.036753 1.271317 0.213984 12 1 0 -0.117783 2.506455 0.183676 13 1 0 1.364478 0.765938 -1.327796 14 1 0 2.036571 -1.271604 -0.213977 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0545687 5.0393984 2.6721598 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5383440998 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex2\endo\ring_631gd_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000153 0.000001 -0.000014 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418910041 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000162590 0.000289758 0.000132787 2 6 0.000162006 -0.000290170 -0.000132922 3 6 -0.000185809 0.000106394 0.000035681 4 6 -0.000110561 0.000010592 -0.000043139 5 6 -0.000114536 -0.000012277 0.000043266 6 6 -0.000184715 -0.000104125 -0.000033492 7 1 -0.000052365 -0.000111890 0.000009999 8 1 -0.000052133 0.000111969 -0.000010280 9 1 0.000150571 0.000003021 0.000010956 10 1 0.000016130 -0.000017389 0.000137475 11 1 0.000020153 0.000080048 0.000016888 12 1 0.000150676 -0.000003977 -0.000011619 13 1 0.000017708 0.000016936 -0.000138510 14 1 0.000020286 -0.000078889 -0.000017090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290170 RMS 0.000110014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153599 RMS 0.000065068 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.20D-05 DEPred=-7.38D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 1.3720D+00 7.2121D-02 Trust test= 1.63D+00 RLast= 2.40D-02 DXMaxT set to 8.16D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00226 0.01278 0.01331 0.01633 0.01980 Eigenvalues --- 0.02210 0.02345 0.03810 0.04212 0.05462 Eigenvalues --- 0.06005 0.09211 0.09330 0.09682 0.12030 Eigenvalues --- 0.12789 0.15956 0.15981 0.15998 0.20519 Eigenvalues --- 0.20958 0.21999 0.28092 0.30979 0.31634 Eigenvalues --- 0.32375 0.32397 0.32884 0.33336 0.35139 Eigenvalues --- 0.35141 0.35177 0.35214 0.37302 0.53661 Eigenvalues --- 0.56025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.47613013D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13024 0.02715 -0.33872 0.18133 Iteration 1 RMS(Cart)= 0.00230358 RMS(Int)= 0.00002111 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00002097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77189 0.00014 0.00015 0.00037 0.00049 2.77238 R2 2.53880 -0.00012 0.00005 -0.00028 -0.00023 2.53857 R3 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R4 2.53880 -0.00012 0.00005 -0.00027 -0.00023 2.53857 R5 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R6 2.85785 -0.00009 -0.00056 0.00030 -0.00025 2.85760 R7 2.05583 0.00000 0.00004 -0.00007 -0.00003 2.05580 R8 2.90984 0.00004 0.00006 -0.00021 -0.00013 2.90971 R9 2.08513 0.00014 0.00079 -0.00023 0.00056 2.08569 R10 2.07166 0.00006 0.00037 -0.00019 0.00018 2.07184 R11 2.85786 -0.00009 -0.00056 0.00030 -0.00025 2.85760 R12 2.07166 0.00006 0.00037 -0.00019 0.00018 2.07185 R13 2.08513 0.00014 0.00079 -0.00023 0.00057 2.08569 R14 2.05583 -0.00001 0.00003 -0.00007 -0.00004 2.05579 A1 2.10726 -0.00001 -0.00019 -0.00015 -0.00032 2.10694 A2 2.07009 -0.00012 -0.00069 -0.00027 -0.00096 2.06913 A3 2.10567 0.00013 0.00085 0.00042 0.00127 2.10694 A4 2.10726 -0.00001 -0.00019 -0.00014 -0.00032 2.10693 A5 2.07009 -0.00012 -0.00068 -0.00027 -0.00096 2.06913 A6 2.10567 0.00013 0.00085 0.00042 0.00127 2.10694 A7 2.10205 0.00000 -0.00042 0.00000 -0.00038 2.10167 A8 2.10695 0.00015 0.00132 0.00016 0.00145 2.10840 A9 2.07201 -0.00015 -0.00080 -0.00016 -0.00098 2.07103 A10 1.95410 -0.00001 -0.00044 -0.00037 -0.00071 1.95338 A11 1.89202 0.00001 0.00015 0.00030 0.00044 1.89246 A12 1.93533 -0.00005 -0.00013 -0.00022 -0.00038 1.93494 A13 1.91165 0.00002 -0.00046 0.00053 0.00005 1.91171 A14 1.91820 0.00003 0.00075 -0.00018 0.00054 1.91874 A15 1.84930 -0.00001 0.00012 -0.00002 0.00011 1.84942 A16 1.95409 0.00000 -0.00043 -0.00037 -0.00070 1.95338 A17 1.91820 0.00004 0.00076 -0.00018 0.00054 1.91874 A18 1.91166 0.00002 -0.00047 0.00053 0.00005 1.91171 A19 1.93534 -0.00005 -0.00014 -0.00022 -0.00039 1.93494 A20 1.89201 0.00001 0.00017 0.00030 0.00045 1.89246 A21 1.84931 -0.00001 0.00011 -0.00002 0.00010 1.84941 A22 2.10205 0.00000 -0.00043 0.00000 -0.00038 2.10167 A23 2.10694 0.00015 0.00132 0.00016 0.00146 2.10840 A24 2.07201 -0.00015 -0.00079 -0.00016 -0.00098 2.07103 D1 0.23626 0.00007 0.00326 0.00062 0.00389 0.24015 D2 -2.92484 0.00004 0.00241 0.00085 0.00326 -2.92157 D3 -2.92483 0.00004 0.00240 0.00085 0.00326 -2.92157 D4 0.19726 0.00001 0.00155 0.00108 0.00263 0.19989 D5 0.03556 -0.00003 -0.00173 -0.00004 -0.00176 0.03379 D6 3.10539 -0.00003 -0.00023 0.00002 -0.00022 3.10517 D7 -3.08614 0.00000 -0.00083 -0.00027 -0.00109 -3.08723 D8 -0.01631 0.00000 0.00067 -0.00021 0.00045 -0.01586 D9 0.03556 -0.00003 -0.00173 -0.00004 -0.00176 0.03380 D10 3.10537 -0.00003 -0.00022 0.00002 -0.00020 3.10517 D11 -3.08613 0.00000 -0.00083 -0.00027 -0.00110 -3.08723 D12 -0.01632 0.00000 0.00068 -0.00021 0.00046 -0.01586 D13 -0.52205 -0.00001 -0.00096 -0.00102 -0.00198 -0.52403 D14 1.58866 0.00001 -0.00169 -0.00039 -0.00207 1.58659 D15 -2.67137 -0.00002 -0.00151 -0.00036 -0.00188 -2.67326 D16 2.68990 -0.00002 -0.00251 -0.00109 -0.00360 2.68630 D17 -1.48258 0.00000 -0.00324 -0.00046 -0.00369 -1.48627 D18 0.54058 -0.00003 -0.00307 -0.00043 -0.00351 0.53707 D19 0.73142 0.00005 0.00242 0.00140 0.00383 0.73525 D20 2.89039 0.00001 0.00249 0.00073 0.00323 2.89361 D21 -1.36787 0.00003 0.00278 0.00091 0.00369 -1.36418 D22 -1.36789 0.00003 0.00280 0.00091 0.00370 -1.36418 D23 0.79108 -0.00001 0.00287 0.00023 0.00310 0.79418 D24 2.81601 0.00001 0.00316 0.00041 0.00356 2.81957 D25 2.89038 0.00001 0.00249 0.00073 0.00323 2.89361 D26 -1.23383 -0.00003 0.00256 0.00005 0.00262 -1.23121 D27 0.79110 -0.00001 0.00285 0.00023 0.00308 0.79418 D28 -0.52204 -0.00001 -0.00096 -0.00102 -0.00198 -0.52403 D29 2.68989 -0.00002 -0.00250 -0.00109 -0.00359 2.68630 D30 -2.67136 -0.00002 -0.00152 -0.00036 -0.00190 -2.67326 D31 0.54057 -0.00003 -0.00306 -0.00043 -0.00350 0.53707 D32 1.58866 0.00001 -0.00168 -0.00039 -0.00206 1.58659 D33 -1.48259 0.00000 -0.00322 -0.00046 -0.00367 -1.48626 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.006700 0.001800 NO RMS Displacement 0.002305 0.001200 NO Predicted change in Energy=-1.773412D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.244190 -0.478842 0.025835 2 6 0 0.244741 -1.926678 -0.211008 3 6 0 1.391555 -2.625787 -0.185258 4 6 0 2.700409 -1.938170 0.132178 5 6 0 2.699854 -0.465486 -0.317310 6 6 0 1.390474 0.221138 0.000103 7 1 0 -0.706698 0.018494 0.203846 8 1 0 -0.705767 -2.424735 -0.389033 9 1 0 1.389785 -3.704362 -0.327232 10 1 0 2.867176 -1.991325 1.221912 11 1 0 3.541115 0.066120 0.142809 12 1 0 1.387882 1.299711 0.142076 13 1 0 2.866603 -0.412204 -1.407041 14 1 0 3.542081 -2.469137 -0.327926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467080 0.000000 3 C 2.443436 1.343354 0.000000 4 C 2.859013 2.479559 1.512177 0.000000 5 C 2.479559 2.859014 2.529028 1.539752 0.000000 6 C 1.343354 2.443437 2.852953 2.529028 1.512178 7 H 1.087759 2.204776 3.397984 3.929637 3.480006 8 H 2.204776 1.087759 2.116768 3.480005 3.929638 9 H 3.441079 2.117733 1.087880 2.246825 3.493807 10 H 3.255497 2.989081 2.135445 1.103701 2.173795 11 H 3.343707 3.868140 3.460433 2.173494 1.096373 12 H 2.117733 3.441079 3.939123 3.493808 2.246826 13 H 2.989083 3.255501 2.927195 2.173796 1.103702 14 H 3.868140 3.343708 2.160938 1.096373 2.173494 6 7 8 9 10 6 C 0.000000 7 H 2.116767 0.000000 8 H 3.397984 2.514136 0.000000 9 H 3.939124 4.305455 2.456136 0.000000 10 H 2.927194 4.224738 3.943211 2.741719 0.000000 11 H 2.160938 4.248518 4.952092 4.366427 2.419036 12 H 1.087880 2.456135 4.305455 5.026032 3.766334 13 H 2.135447 3.943214 4.224742 3.766335 3.066760 14 H 3.460434 4.952092 4.248519 2.481563 1.756643 11 12 13 14 11 H 0.000000 12 H 2.481563 0.000000 13 H 1.756643 2.741720 0.000000 14 H 2.578589 4.366428 2.419036 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 -1.260291 0.726146 0.103948 2 6 0 -1.260301 -0.726130 -0.103948 3 6 0 -0.113757 -1.425028 -0.064249 4 6 0 1.195365 -0.731717 0.239397 5 6 0 1.195375 0.731701 -0.239397 6 6 0 -0.113738 1.425030 0.064248 7 1 0 -2.210986 1.227303 0.271997 8 1 0 -2.211003 -1.227274 -0.271995 9 1 0 -0.115944 -2.506221 -0.184666 10 1 0 1.362121 -0.763174 1.329975 11 1 0 2.036845 1.272061 0.210019 12 1 0 -0.115911 2.506223 0.184664 13 1 0 1.362135 0.763157 -1.329974 14 1 0 2.036828 -1.272088 -0.210016 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548311 5.0408493 2.6736178 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5573652388 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex2\endo\ring_631gd_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000137 0.000000 -0.000031 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911804 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030134 0.000093392 0.000010405 2 6 0.000030540 -0.000093093 -0.000010280 3 6 -0.000053952 -0.000004085 -0.000024190 4 6 0.000044892 0.000044529 0.000054415 5 6 0.000045009 -0.000044040 -0.000054280 6 6 -0.000053861 0.000003288 0.000023975 7 1 -0.000004102 -0.000007547 0.000001999 8 1 -0.000004179 0.000007506 -0.000002086 9 1 0.000000193 -0.000007482 0.000005854 10 1 -0.000010507 0.000000942 -0.000034331 11 1 -0.000006907 0.000006561 -0.000006086 12 1 0.000000252 0.000007703 -0.000005789 13 1 -0.000010644 -0.000000981 0.000034333 14 1 -0.000006868 -0.000006693 0.000006061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093392 RMS 0.000032179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071877 RMS 0.000014166 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 2 3 4 5 6 DE= -1.76D-06 DEPred=-1.77D-06 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.64D-02 DXNew= 1.3720D+00 4.9312D-02 Trust test= 9.94D-01 RLast= 1.64D-02 DXMaxT set to 8.16D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00232 0.01278 0.01336 0.01634 0.01975 Eigenvalues --- 0.02225 0.02346 0.03814 0.04233 0.05462 Eigenvalues --- 0.05995 0.09008 0.09325 0.09585 0.12025 Eigenvalues --- 0.12309 0.15958 0.15989 0.15998 0.20509 Eigenvalues --- 0.20944 0.21999 0.28072 0.30977 0.31663 Eigenvalues --- 0.32375 0.32884 0.32981 0.33231 0.35138 Eigenvalues --- 0.35140 0.35176 0.35215 0.38189 0.53657 Eigenvalues --- 0.55726 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.74516753D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25179 -0.28283 0.01629 0.04997 -0.03522 Iteration 1 RMS(Cart)= 0.00079778 RMS(Int)= 0.00000669 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77238 0.00007 0.00003 0.00019 0.00022 2.77260 R2 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R3 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R4 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R5 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R6 2.85760 0.00004 0.00005 0.00010 0.00014 2.85774 R7 2.05580 0.00001 -0.00003 0.00004 0.00001 2.05581 R8 2.90971 -0.00001 -0.00013 -0.00003 -0.00016 2.90955 R9 2.08569 -0.00004 -0.00001 -0.00009 -0.00010 2.08559 R10 2.07184 0.00000 -0.00003 0.00002 0.00000 2.07184 R11 2.85760 0.00004 0.00005 0.00010 0.00014 2.85774 R12 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R13 2.08569 -0.00004 -0.00001 -0.00009 -0.00010 2.08559 R14 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 A1 2.10694 0.00000 -0.00007 0.00002 -0.00006 2.10688 A2 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06907 A3 2.10694 0.00001 0.00009 0.00003 0.00013 2.10707 A4 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10687 A5 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06907 A6 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A7 2.10167 -0.00001 -0.00013 -0.00006 -0.00021 2.10146 A8 2.10840 0.00000 0.00005 0.00004 0.00010 2.10850 A9 2.07103 0.00000 0.00008 0.00002 0.00011 2.07114 A10 1.95338 0.00000 -0.00027 0.00002 -0.00028 1.95311 A11 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A12 1.93494 -0.00001 0.00003 -0.00004 0.00001 1.93495 A13 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A14 1.91874 0.00001 0.00002 0.00013 0.00016 1.91890 A15 1.84942 0.00000 0.00011 0.00000 0.00010 1.84952 A16 1.95338 0.00000 -0.00027 0.00002 -0.00028 1.95311 A17 1.91874 0.00001 0.00002 0.00013 0.00016 1.91890 A18 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A19 1.93494 -0.00001 0.00003 -0.00003 0.00001 1.93495 A20 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A21 1.84941 0.00000 0.00011 0.00000 0.00010 1.84952 A22 2.10167 -0.00001 -0.00013 -0.00006 -0.00021 2.10146 A23 2.10840 0.00000 0.00005 0.00004 0.00010 2.10850 A24 2.07103 0.00000 0.00008 0.00001 0.00011 2.07114 D1 0.24015 0.00000 0.00069 -0.00004 0.00064 0.24079 D2 -2.92157 0.00000 0.00066 0.00001 0.00067 -2.92090 D3 -2.92157 0.00000 0.00066 0.00001 0.00067 -2.92090 D4 0.19989 0.00000 0.00062 0.00007 0.00069 0.20058 D5 0.03379 0.00000 -0.00009 0.00005 -0.00004 0.03376 D6 3.10517 -0.00001 -0.00003 -0.00010 -0.00012 3.10504 D7 -3.08723 0.00000 -0.00005 -0.00001 -0.00006 -3.08729 D8 -0.01586 0.00000 0.00001 -0.00016 -0.00015 -0.01600 D9 0.03380 0.00000 -0.00009 0.00005 -0.00004 0.03376 D10 3.10517 -0.00001 -0.00003 -0.00010 -0.00012 3.10504 D11 -3.08723 0.00000 -0.00005 -0.00001 -0.00006 -3.08729 D12 -0.01586 0.00000 0.00001 -0.00016 -0.00015 -0.01600 D13 -0.52403 -0.00001 -0.00100 -0.00007 -0.00107 -0.52510 D14 1.58659 0.00000 -0.00104 -0.00020 -0.00124 1.58535 D15 -2.67326 -0.00001 -0.00086 -0.00023 -0.00109 -2.67434 D16 2.68630 0.00000 -0.00106 0.00007 -0.00098 2.68531 D17 -1.48627 0.00000 -0.00110 -0.00005 -0.00116 -1.48742 D18 0.53707 0.00000 -0.00092 -0.00009 -0.00100 0.53607 D19 0.73525 0.00001 0.00148 0.00011 0.00158 0.73683 D20 2.89361 0.00000 0.00135 0.00017 0.00152 2.89513 D21 -1.36418 0.00001 0.00153 0.00019 0.00173 -1.36246 D22 -1.36418 0.00001 0.00153 0.00019 0.00172 -1.36246 D23 0.79418 0.00000 0.00140 0.00026 0.00166 0.79584 D24 2.81957 0.00000 0.00158 0.00028 0.00187 2.82144 D25 2.89361 0.00000 0.00135 0.00017 0.00152 2.89513 D26 -1.23121 0.00000 0.00122 0.00023 0.00145 -1.22976 D27 0.79418 0.00000 0.00140 0.00026 0.00166 0.79584 D28 -0.52403 -0.00001 -0.00100 -0.00007 -0.00107 -0.52510 D29 2.68630 0.00000 -0.00106 0.00007 -0.00099 2.68531 D30 -2.67326 -0.00001 -0.00086 -0.00023 -0.00109 -2.67434 D31 0.53707 0.00000 -0.00092 -0.00009 -0.00100 0.53607 D32 1.58659 0.00000 -0.00104 -0.00020 -0.00124 1.58535 D33 -1.48626 0.00000 -0.00110 -0.00006 -0.00116 -1.48742 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002674 0.001800 NO RMS Displacement 0.000798 0.001200 YES Predicted change in Energy=-5.380858D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.244346 -0.478842 0.026202 2 6 0 0.244898 -1.926678 -0.211376 3 6 0 1.391694 -2.625783 -0.185591 4 6 0 2.700358 -1.937994 0.132607 5 6 0 2.699803 -0.465662 -0.317739 6 6 0 1.390613 0.221134 0.000436 7 1 0 -0.706543 0.018293 0.204777 8 1 0 -0.705611 -2.424534 -0.389966 9 1 0 1.390071 -3.704312 -0.327966 10 1 0 2.866162 -1.990427 1.222470 11 1 0 3.541445 0.066189 0.141394 12 1 0 1.388168 1.299662 0.142811 13 1 0 2.865587 -0.413103 -1.407599 14 1 0 3.542411 -2.469206 -0.326511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467199 0.000000 3 C 2.443486 1.343338 0.000000 4 C 2.858748 2.479463 1.512251 0.000000 5 C 2.479463 2.858748 2.528781 1.539666 0.000000 6 C 1.343338 2.443486 2.852989 2.528781 1.512251 7 H 1.087760 2.204843 3.397959 3.929280 3.480004 8 H 2.204843 1.087760 2.116828 3.480004 3.929280 9 H 3.441189 2.117782 1.087887 2.246967 3.493474 10 H 3.254207 2.988478 2.135502 1.103649 2.173666 11 H 3.343828 3.868228 3.460500 2.173535 1.096371 12 H 2.117782 3.441189 3.939159 3.493474 2.246967 13 H 2.988479 3.254208 2.926024 2.173666 1.103649 14 H 3.868228 3.343828 2.161008 1.096371 2.173534 6 7 8 9 10 6 C 0.000000 7 H 2.116828 0.000000 8 H 3.397959 2.514184 0.000000 9 H 3.939160 4.305507 2.456331 0.000000 10 H 2.926024 4.223135 3.942837 2.742280 0.000000 11 H 2.161008 4.248730 4.952124 4.366393 2.419587 12 H 1.087887 2.456331 4.305507 5.026071 3.764945 13 H 2.135502 3.942838 4.223137 3.764945 3.066792 14 H 3.460500 4.952123 4.248731 2.481543 1.756669 11 12 13 14 11 H 0.000000 12 H 2.481543 0.000000 13 H 1.756669 2.742280 0.000000 14 H 2.578210 4.366393 2.419587 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 -1.260193 0.726169 0.104182 2 6 0 -1.260198 -0.726159 -0.104182 3 6 0 -0.113669 -1.425043 -0.064321 4 6 0 1.195260 -0.731485 0.239957 5 6 0 1.195266 0.731476 -0.239956 6 6 0 -0.113658 1.425044 0.064320 7 1 0 -2.210890 1.227164 0.272708 8 1 0 -2.210899 -1.227147 -0.272707 9 1 0 -0.115708 -2.506221 -0.184942 10 1 0 1.361053 -0.762017 1.330655 11 1 0 2.037115 1.272145 0.208370 12 1 0 -0.115689 2.506222 0.184941 13 1 0 1.361061 0.762007 -1.330654 14 1 0 2.037106 -1.272161 -0.208369 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547731 5.0411588 2.6740018 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609881191 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex2\endo\ring_631gd_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000060 0.000000 -0.000001 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911872 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008045 0.000017386 0.000001083 2 6 0.000008122 -0.000017290 -0.000001045 3 6 -0.000017271 -0.000000055 0.000000735 4 6 0.000018917 0.000010687 0.000007513 5 6 0.000018968 -0.000010586 -0.000007557 6 6 -0.000017285 -0.000000141 -0.000000685 7 1 -0.000001306 -0.000002065 -0.000001878 8 1 -0.000001330 0.000002060 0.000001826 9 1 -0.000001310 0.000000262 0.000003166 10 1 -0.000001365 -0.000002043 -0.000004403 11 1 -0.000005771 -0.000000703 -0.000000994 12 1 -0.000001310 -0.000000203 -0.000003152 13 1 -0.000001379 0.000002029 0.000004401 14 1 -0.000005725 0.000000661 0.000000989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018968 RMS 0.000007795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012796 RMS 0.000003337 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -6.83D-08 DEPred=-5.38D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 6.40D-03 DXMaxT set to 8.16D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01278 0.01333 0.01635 0.01963 Eigenvalues --- 0.02254 0.02346 0.03815 0.04211 0.05463 Eigenvalues --- 0.06011 0.08885 0.09322 0.09416 0.12022 Eigenvalues --- 0.12108 0.15947 0.15958 0.15998 0.20503 Eigenvalues --- 0.20979 0.21999 0.28066 0.30977 0.31435 Eigenvalues --- 0.32350 0.32375 0.32884 0.33381 0.35062 Eigenvalues --- 0.35139 0.35163 0.35177 0.35498 0.53656 Eigenvalues --- 0.54589 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.07630 -0.08931 0.00949 -0.00384 0.00735 Iteration 1 RMS(Cart)= 0.00021764 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77260 0.00001 0.00004 -0.00001 0.00003 2.77264 R2 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R7 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R8 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R9 2.08559 -0.00001 -0.00002 0.00000 -0.00002 2.08557 R10 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R11 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R12 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R13 2.08559 -0.00001 -0.00002 0.00000 -0.00002 2.08557 R14 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 A1 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A2 2.06907 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A3 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A4 2.10687 0.00000 0.00001 0.00000 0.00001 2.10689 A5 2.06907 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A6 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A7 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A8 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A9 2.07114 0.00000 -0.00005 0.00001 -0.00004 2.07110 A10 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A11 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A12 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A13 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A14 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A15 1.84952 0.00000 -0.00004 0.00002 -0.00002 1.84950 A16 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A17 1.91890 0.00000 -0.00002 0.00000 -0.00002 1.91889 A18 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A19 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A20 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A21 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A22 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A23 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A24 2.07114 0.00000 -0.00005 0.00001 -0.00004 2.07110 D1 0.24079 0.00000 -0.00017 0.00002 -0.00015 0.24064 D2 -2.92090 0.00000 -0.00016 0.00001 -0.00015 -2.92105 D3 -2.92090 0.00000 -0.00016 0.00001 -0.00015 -2.92105 D4 0.20058 0.00000 -0.00015 0.00001 -0.00014 0.20044 D5 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D6 3.10504 0.00000 -0.00003 0.00003 0.00000 3.10504 D7 -3.08729 0.00000 0.00001 -0.00001 0.00000 -3.08730 D8 -0.01600 0.00000 -0.00004 0.00003 -0.00001 -0.01601 D9 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D10 3.10504 0.00000 -0.00003 0.00003 0.00000 3.10504 D11 -3.08729 0.00000 0.00001 -0.00002 -0.00001 -3.08730 D12 -0.01600 0.00000 -0.00004 0.00003 -0.00001 -0.01601 D13 -0.52510 0.00000 0.00026 0.00002 0.00028 -0.52482 D14 1.58535 0.00000 0.00034 0.00002 0.00036 1.58571 D15 -2.67434 0.00000 0.00026 0.00002 0.00029 -2.67406 D16 2.68531 0.00000 0.00030 -0.00003 0.00027 2.68559 D17 -1.48742 0.00000 0.00038 -0.00002 0.00035 -1.48707 D18 0.53607 0.00000 0.00031 -0.00002 0.00028 0.53635 D19 0.73683 0.00000 -0.00039 -0.00002 -0.00041 0.73643 D20 2.89513 0.00000 -0.00040 -0.00004 -0.00044 2.89469 D21 -1.36246 0.00000 -0.00045 0.00000 -0.00044 -1.36290 D22 -1.36246 0.00000 -0.00045 0.00001 -0.00044 -1.36290 D23 0.79584 0.00000 -0.00047 -0.00001 -0.00048 0.79536 D24 2.82144 0.00000 -0.00051 0.00003 -0.00048 2.82096 D25 2.89513 0.00000 -0.00040 -0.00004 -0.00044 2.89469 D26 -1.22976 0.00000 -0.00042 -0.00006 -0.00048 -1.23024 D27 0.79584 0.00000 -0.00047 -0.00001 -0.00048 0.79536 D28 -0.52510 0.00000 0.00026 0.00001 0.00027 -0.52482 D29 2.68531 0.00000 0.00030 -0.00003 0.00027 2.68559 D30 -2.67434 0.00000 0.00026 0.00002 0.00029 -2.67406 D31 0.53607 0.00000 0.00031 -0.00002 0.00029 0.53635 D32 1.58535 0.00000 0.00034 0.00002 0.00035 1.58571 D33 -1.48742 0.00000 0.00038 -0.00002 0.00035 -1.48707 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000719 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-3.931993D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5397 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1036 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0964 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0964 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1036 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5487 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7261 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.715 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5487 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7261 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4049 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.8079 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.6677 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9047 -DE/DX = 0.0 ! ! A11 A(3,4,10) 108.4323 -DE/DX = 0.0 ! ! A12 A(3,4,14) 110.8646 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.5316 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.9451 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.9696 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9047 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.9451 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.5317 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.8646 -DE/DX = 0.0 ! ! A20 A(6,5,13) 108.4323 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.9696 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4049 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.8079 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.6677 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 13.7964 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -167.3555 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -167.3555 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 11.4926 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.9341 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 177.9059 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -176.8888 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.917 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9342 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 177.9059 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -176.8887 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.917 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -30.086 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 90.8339 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -153.2286 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 153.8571 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -85.223 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 30.7144 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 42.2174 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 165.8787 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -78.0631 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -78.0631 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 45.5982 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 161.6564 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 165.8787 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -70.46 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) 45.5982 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -30.0859 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) 153.8571 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -153.2285 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 30.7145 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 90.834 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -85.223 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.244346 -0.478842 0.026202 2 6 0 0.244898 -1.926678 -0.211376 3 6 0 1.391694 -2.625783 -0.185591 4 6 0 2.700358 -1.937994 0.132607 5 6 0 2.699803 -0.465662 -0.317739 6 6 0 1.390613 0.221134 0.000436 7 1 0 -0.706543 0.018293 0.204777 8 1 0 -0.705611 -2.424534 -0.389966 9 1 0 1.390071 -3.704312 -0.327966 10 1 0 2.866162 -1.990427 1.222470 11 1 0 3.541445 0.066189 0.141394 12 1 0 1.388168 1.299662 0.142811 13 1 0 2.865587 -0.413103 -1.407599 14 1 0 3.542411 -2.469206 -0.326511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467199 0.000000 3 C 2.443486 1.343338 0.000000 4 C 2.858748 2.479463 1.512251 0.000000 5 C 2.479463 2.858748 2.528781 1.539666 0.000000 6 C 1.343338 2.443486 2.852989 2.528781 1.512251 7 H 1.087760 2.204843 3.397959 3.929280 3.480004 8 H 2.204843 1.087760 2.116828 3.480004 3.929280 9 H 3.441189 2.117782 1.087887 2.246967 3.493474 10 H 3.254207 2.988478 2.135502 1.103649 2.173666 11 H 3.343828 3.868228 3.460500 2.173535 1.096371 12 H 2.117782 3.441189 3.939159 3.493474 2.246967 13 H 2.988479 3.254208 2.926024 2.173666 1.103649 14 H 3.868228 3.343828 2.161008 1.096371 2.173534 6 7 8 9 10 6 C 0.000000 7 H 2.116828 0.000000 8 H 3.397959 2.514184 0.000000 9 H 3.939160 4.305507 2.456331 0.000000 10 H 2.926024 4.223135 3.942837 2.742280 0.000000 11 H 2.161008 4.248730 4.952124 4.366393 2.419587 12 H 1.087887 2.456331 4.305507 5.026071 3.764945 13 H 2.135502 3.942838 4.223137 3.764945 3.066792 14 H 3.460500 4.952123 4.248731 2.481543 1.756669 11 12 13 14 11 H 0.000000 12 H 2.481543 0.000000 13 H 1.756669 2.742280 0.000000 14 H 2.578210 4.366393 2.419587 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 -1.260193 0.726169 0.104182 2 6 0 -1.260198 -0.726159 -0.104182 3 6 0 -0.113669 -1.425043 -0.064321 4 6 0 1.195260 -0.731485 0.239957 5 6 0 1.195266 0.731476 -0.239956 6 6 0 -0.113658 1.425044 0.064320 7 1 0 -2.210890 1.227164 0.272708 8 1 0 -2.210899 -1.227147 -0.272707 9 1 0 -0.115708 -2.506221 -0.184942 10 1 0 1.361053 -0.762017 1.330655 11 1 0 2.037115 1.272145 0.208370 12 1 0 -0.115689 2.506222 0.184941 13 1 0 1.361061 0.762007 -1.330654 14 1 0 2.037106 -1.272161 -0.208369 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547731 5.0411588 2.6740018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58233 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25076 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52028 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.435981 -0.032211 -0.027372 -0.035436 0.665112 2 C 0.435981 4.826546 0.665112 -0.035436 -0.027372 -0.032211 3 C -0.032211 0.665112 4.934232 0.371965 -0.028051 -0.039849 4 C -0.027372 -0.035436 0.371965 5.031065 0.372944 -0.028051 5 C -0.035436 -0.027372 -0.028051 0.372944 5.031065 0.371965 6 C 0.665112 -0.032211 -0.039849 -0.028051 0.371965 4.934232 7 H 0.361585 -0.047882 0.005827 -0.000093 0.006482 -0.050021 8 H -0.047882 0.361585 -0.050021 0.006482 -0.000093 0.005827 9 H 0.005068 -0.035830 0.361438 -0.051529 0.003777 0.000278 10 H 0.003809 -0.007369 -0.041263 0.359874 -0.036899 0.001472 11 H 0.003142 0.000777 0.003799 -0.032908 0.364904 -0.029602 12 H -0.035830 0.005068 0.000278 0.003777 -0.051529 0.361438 13 H -0.007369 0.003809 0.001472 -0.036899 0.359874 -0.041263 14 H 0.000777 0.003142 -0.029602 0.364904 -0.032908 0.003799 7 8 9 10 11 12 1 C 0.361585 -0.047882 0.005068 0.003809 0.003142 -0.035830 2 C -0.047882 0.361585 -0.035830 -0.007369 0.000777 0.005068 3 C 0.005827 -0.050021 0.361438 -0.041263 0.003799 0.000278 4 C -0.000093 0.006482 -0.051529 0.359874 -0.032908 0.003777 5 C 0.006482 -0.000093 0.003777 -0.036899 0.364904 -0.051529 6 C -0.050021 0.005827 0.000278 0.001472 -0.029602 0.361438 7 H 0.614979 -0.005102 -0.000167 0.000007 -0.000148 -0.008026 8 H -0.005102 0.614979 -0.008025 -0.000178 0.000009 -0.000167 9 H -0.000167 -0.008025 0.600691 0.002543 -0.000140 0.000013 10 H 0.000007 -0.000178 0.002543 0.606490 -0.006978 0.000035 11 H -0.000148 0.000009 -0.000140 -0.006978 0.599606 -0.004162 12 H -0.008026 -0.000167 0.000013 0.000035 -0.004162 0.600691 13 H -0.000178 0.000007 0.000035 0.006698 -0.037742 0.002543 14 H 0.000009 -0.000148 -0.004162 -0.037742 -0.000081 -0.000140 13 14 1 C -0.007369 0.000777 2 C 0.003809 0.003142 3 C 0.001472 -0.029602 4 C -0.036899 0.364904 5 C 0.359874 -0.032908 6 C -0.041263 0.003799 7 H -0.000178 0.000009 8 H 0.000007 -0.000148 9 H 0.000035 -0.004162 10 H 0.006698 -0.037742 11 H -0.037742 -0.000081 12 H 0.002543 -0.000140 13 H 0.606490 -0.006978 14 H -0.006978 0.599606 Mulliken charges: 1 1 C -0.115919 2 C -0.115919 3 C -0.123125 4 C -0.298724 5 C -0.298724 6 C -0.123125 7 H 0.122730 8 H 0.122730 9 H 0.126011 10 H 0.149503 11 H 0.139524 12 H 0.126011 13 H 0.149503 14 H 0.139524 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.006810 3 C 0.002886 4 C -0.009697 5 C -0.009697 6 C 0.002886 Electronic spatial extent (au): = 508.2418 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2388 YY= -34.5692 ZZ= -38.5578 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8885 YYYY= -295.4447 ZZZZ= -60.8320 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1373 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0995 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609881191D+02 E-N=-9.769114187371D+02 KE= 2.310703023646D+02 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RB3LYP|6-31G(d)|C6H8|QL2415|19-Nov -2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine||Title Card Required||0,1|C,0.2443464731,-0.4788415442,0.026202 0198|C,0.2448976005,-1.9266777425,-0.2113755074|C,1.391694354,-2.62578 31395,-0.1855907493|C,2.7003578878,-1.9379936692,0.1326069712|C,2.6998 032935,-0.4656623974,-0.3177389881|C,1.3906127445,0.2211340961,0.00043 5795|H,-0.7065429741,0.018292831,0.2047769979|H,-0.7056114429,-2.42453 35372,-0.3899655253|H,1.3900705213,-3.7043123531,-0.3279662638|H,2.866 1617655,-1.9904267583,1.2224701103|H,3.5414446438,0.066189085,0.141394 0962|H,1.3881680522,1.2996617124,0.1428109124|H,2.8655866962,-0.413103 3883,-1.4075991919|H,3.5424105246,-2.4692062748,-0.3265113769||Version =EM64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD=2.688e-009|RMSF=7.795 e-006|Dipole=0.1485147,0.0000563,0.0000016|Quadrupole=1.1522403,0.8933 702,-2.0456105,0.000096,-0.0001101,0.3577823|PG=C01 [X(C6H8)]||@ WE'RE IN THE POSITION OF A VISITOR FROM ANOTHER DIMENSION WHO COMES TO EARTH AND SEES A CHESS MATCH. ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979 Job cpu time: 0 days 0 hours 2 minutes 23.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 19 17:32:58 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex2\endo\ring_631gd_min.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2443464731,-0.4788415442,0.0262020198 C,0,0.2448976005,-1.9266777425,-0.2113755074 C,0,1.391694354,-2.6257831395,-0.1855907493 C,0,2.7003578878,-1.9379936692,0.1326069712 C,0,2.6998032935,-0.4656623974,-0.3177389881 C,0,1.3906127445,0.2211340961,0.000435795 H,0,-0.7065429741,0.018292831,0.2047769979 H,0,-0.7056114429,-2.4245335372,-0.3899655253 H,0,1.3900705213,-3.7043123531,-0.3279662638 H,0,2.8661617655,-1.9904267583,1.2224701103 H,0,3.5414446438,0.066189085,0.1413940962 H,0,1.3881680522,1.2996617124,0.1428109124 H,0,2.8655866962,-0.4131033883,-1.4075991919 H,0,3.5424105246,-2.4692062748,-0.3265113769 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3433 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3433 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0878 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5123 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0879 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5397 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.1036 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.0964 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5123 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0964 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.1036 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0879 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7151 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.5487 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.7261 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.715 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.5487 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.7261 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.4049 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.8079 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 118.6677 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 111.9047 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 108.4323 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 110.8646 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.5316 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 109.9451 calculate D2E/DX2 analytically ! ! A15 A(10,4,14) 105.9696 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.9047 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.9451 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.5317 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 110.8646 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 108.4323 calculate D2E/DX2 analytically ! ! A21 A(11,5,13) 105.9696 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.4049 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.8079 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 118.6677 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 13.7964 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -167.3555 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -167.3555 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 11.4926 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.9341 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 177.9059 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -176.8888 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.917 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.9342 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 177.9059 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -176.8887 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) -0.917 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -30.086 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 90.8339 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) -153.2286 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) 153.8571 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -85.223 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,14) 30.7144 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 42.2174 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 165.8787 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) -78.0631 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -78.0631 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) 45.5982 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 161.6564 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 165.8787 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,11) -70.46 calculate D2E/DX2 analytically ! ! D27 D(14,4,5,13) 45.5982 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) -30.0859 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) 153.8571 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) -153.2285 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,12) 30.7145 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,1) 90.834 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,12) -85.223 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 0.244346 -0.478842 0.026202 2 6 0 0.244898 -1.926678 -0.211376 3 6 0 1.391694 -2.625783 -0.185591 4 6 0 2.700358 -1.937994 0.132607 5 6 0 2.699803 -0.465662 -0.317739 6 6 0 1.390613 0.221134 0.000436 7 1 0 -0.706543 0.018293 0.204777 8 1 0 -0.705611 -2.424534 -0.389966 9 1 0 1.390071 -3.704312 -0.327966 10 1 0 2.866162 -1.990427 1.222470 11 1 0 3.541445 0.066189 0.141394 12 1 0 1.388168 1.299662 0.142811 13 1 0 2.865587 -0.413103 -1.407599 14 1 0 3.542411 -2.469206 -0.326511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467199 0.000000 3 C 2.443486 1.343338 0.000000 4 C 2.858748 2.479463 1.512251 0.000000 5 C 2.479463 2.858748 2.528781 1.539666 0.000000 6 C 1.343338 2.443486 2.852989 2.528781 1.512251 7 H 1.087760 2.204843 3.397959 3.929280 3.480004 8 H 2.204843 1.087760 2.116828 3.480004 3.929280 9 H 3.441189 2.117782 1.087887 2.246967 3.493474 10 H 3.254207 2.988478 2.135502 1.103649 2.173666 11 H 3.343828 3.868228 3.460500 2.173535 1.096371 12 H 2.117782 3.441189 3.939159 3.493474 2.246967 13 H 2.988479 3.254208 2.926024 2.173666 1.103649 14 H 3.868228 3.343828 2.161008 1.096371 2.173534 6 7 8 9 10 6 C 0.000000 7 H 2.116828 0.000000 8 H 3.397959 2.514184 0.000000 9 H 3.939160 4.305507 2.456331 0.000000 10 H 2.926024 4.223135 3.942837 2.742280 0.000000 11 H 2.161008 4.248730 4.952124 4.366393 2.419587 12 H 1.087887 2.456331 4.305507 5.026071 3.764945 13 H 2.135502 3.942838 4.223137 3.764945 3.066792 14 H 3.460500 4.952123 4.248731 2.481543 1.756669 11 12 13 14 11 H 0.000000 12 H 2.481543 0.000000 13 H 1.756669 2.742280 0.000000 14 H 2.578210 4.366393 2.419587 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 -1.260193 0.726169 0.104182 2 6 0 -1.260198 -0.726159 -0.104182 3 6 0 -0.113669 -1.425043 -0.064321 4 6 0 1.195260 -0.731485 0.239957 5 6 0 1.195266 0.731476 -0.239956 6 6 0 -0.113658 1.425044 0.064320 7 1 0 -2.210890 1.227164 0.272708 8 1 0 -2.210899 -1.227147 -0.272707 9 1 0 -0.115708 -2.506221 -0.184942 10 1 0 1.361053 -0.762017 1.330655 11 1 0 2.037115 1.272145 0.208370 12 1 0 -0.115689 2.506222 0.184941 13 1 0 1.361061 0.762007 -1.330654 14 1 0 2.037106 -1.272161 -0.208369 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547731 5.0411588 2.6740018 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609881191 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex2\endo\ring_631gd_min.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=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911872 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 20 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.16D-14 3.48D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 233 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58233 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25076 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52028 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.435981 -0.032211 -0.027372 -0.035436 0.665112 2 C 0.435981 4.826546 0.665112 -0.035436 -0.027372 -0.032211 3 C -0.032211 0.665112 4.934232 0.371965 -0.028051 -0.039849 4 C -0.027372 -0.035436 0.371965 5.031065 0.372944 -0.028051 5 C -0.035436 -0.027372 -0.028051 0.372944 5.031065 0.371965 6 C 0.665112 -0.032211 -0.039849 -0.028051 0.371965 4.934232 7 H 0.361585 -0.047882 0.005827 -0.000093 0.006482 -0.050021 8 H -0.047882 0.361585 -0.050021 0.006482 -0.000093 0.005827 9 H 0.005068 -0.035830 0.361438 -0.051529 0.003777 0.000278 10 H 0.003809 -0.007369 -0.041263 0.359874 -0.036899 0.001472 11 H 0.003142 0.000777 0.003799 -0.032908 0.364904 -0.029602 12 H -0.035830 0.005068 0.000278 0.003777 -0.051529 0.361438 13 H -0.007369 0.003809 0.001472 -0.036899 0.359874 -0.041263 14 H 0.000777 0.003142 -0.029602 0.364904 -0.032908 0.003799 7 8 9 10 11 12 1 C 0.361585 -0.047882 0.005068 0.003809 0.003142 -0.035830 2 C -0.047882 0.361585 -0.035830 -0.007369 0.000777 0.005068 3 C 0.005827 -0.050021 0.361438 -0.041263 0.003799 0.000278 4 C -0.000093 0.006482 -0.051529 0.359874 -0.032908 0.003777 5 C 0.006482 -0.000093 0.003777 -0.036899 0.364904 -0.051529 6 C -0.050021 0.005827 0.000278 0.001472 -0.029602 0.361438 7 H 0.614979 -0.005102 -0.000167 0.000007 -0.000148 -0.008026 8 H -0.005102 0.614979 -0.008025 -0.000178 0.000009 -0.000167 9 H -0.000167 -0.008025 0.600691 0.002543 -0.000140 0.000013 10 H 0.000007 -0.000178 0.002543 0.606490 -0.006978 0.000035 11 H -0.000148 0.000009 -0.000140 -0.006978 0.599606 -0.004162 12 H -0.008026 -0.000167 0.000013 0.000035 -0.004162 0.600691 13 H -0.000178 0.000007 0.000035 0.006698 -0.037742 0.002543 14 H 0.000009 -0.000148 -0.004162 -0.037742 -0.000081 -0.000140 13 14 1 C -0.007369 0.000777 2 C 0.003809 0.003142 3 C 0.001472 -0.029602 4 C -0.036899 0.364904 5 C 0.359874 -0.032908 6 C -0.041263 0.003799 7 H -0.000178 0.000009 8 H 0.000007 -0.000148 9 H 0.000035 -0.004162 10 H 0.006698 -0.037742 11 H -0.037742 -0.000081 12 H 0.002543 -0.000140 13 H 0.606490 -0.006978 14 H -0.006978 0.599606 Mulliken charges: 1 1 C -0.115919 2 C -0.115919 3 C -0.123125 4 C -0.298724 5 C -0.298724 6 C -0.123125 7 H 0.122729 8 H 0.122730 9 H 0.126011 10 H 0.149503 11 H 0.139524 12 H 0.126011 13 H 0.149503 14 H 0.139524 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.006810 3 C 0.002886 4 C -0.009697 5 C -0.009697 6 C 0.002886 APT charges: 1 1 C 0.000927 2 C 0.000927 3 C -0.029413 4 C 0.103924 5 C 0.103924 6 C -0.029414 7 H 0.001357 8 H 0.001357 9 H -0.002467 10 H -0.043327 11 H -0.031001 12 H -0.002467 13 H -0.043327 14 H -0.031001 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002284 2 C 0.002284 3 C -0.031880 4 C 0.029596 5 C 0.029596 6 C -0.031880 Electronic spatial extent (au): = 508.2418 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2388 YY= -34.5692 ZZ= -38.5578 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8885 YYYY= -295.4447 ZZZZ= -60.8320 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1373 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0995 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609881191D+02 E-N=-9.769114172825D+02 KE= 2.310703019646D+02 Exact polarizability: 69.200 0.000 69.202 0.000 1.586 34.742 Approx polarizability: 104.991 0.000 105.300 0.000 2.449 51.102 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.5870 -7.8226 -4.9412 -0.0006 0.0004 0.0010 Low frequencies --- 189.1912 300.9972 480.9311 Diagonal vibrational polarizability: 0.9949341 1.1421493 3.9889950 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 -- 189.1912 300.9967 480.9311 Red. masses -- 1.7772 2.2137 2.7301 Frc consts -- 0.0375 0.1182 0.3720 IR Inten -- 0.5318 0.7632 5.2747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.09 0.02 -0.03 0.13 -0.11 0.11 0.04 2 6 -0.02 -0.01 0.09 -0.02 -0.03 0.13 0.11 0.11 0.04 3 6 -0.02 -0.01 0.05 0.00 0.00 -0.18 0.09 0.05 -0.05 4 6 0.04 -0.05 -0.14 -0.05 0.01 0.04 0.13 -0.13 0.07 5 6 0.04 0.05 0.14 0.05 0.01 0.04 -0.13 -0.13 0.07 6 6 -0.02 0.01 -0.05 0.00 0.00 -0.18 -0.09 0.05 -0.05 7 1 -0.04 0.04 -0.24 0.04 0.01 0.13 -0.17 0.06 -0.15 8 1 -0.04 -0.04 0.24 -0.04 0.01 0.13 0.17 0.06 -0.15 9 1 -0.06 -0.03 0.17 0.05 0.03 -0.45 -0.04 0.08 -0.34 10 1 0.29 -0.28 -0.18 -0.34 0.08 0.09 0.31 -0.33 0.03 11 1 -0.07 0.00 0.41 -0.07 0.00 0.29 -0.09 0.00 -0.19 12 1 -0.06 0.03 -0.17 -0.05 0.03 -0.45 0.04 0.08 -0.34 13 1 0.29 0.28 0.18 0.34 0.08 0.09 -0.31 -0.33 0.03 14 1 -0.07 0.00 -0.41 0.07 0.00 0.29 0.09 0.00 -0.19 4 5 6 A A A Frequencies -- 519.3764 572.5835 674.7488 Red. masses -- 2.1597 5.4060 1.2804 Frc consts -- 0.3433 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8369 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.17 -0.21 -0.03 -0.03 0.05 -0.04 0.02 2 6 0.00 0.02 -0.17 -0.21 0.03 0.03 -0.05 -0.04 0.02 3 6 -0.03 0.00 0.15 0.00 0.34 -0.01 -0.04 -0.01 0.06 4 6 0.01 -0.02 0.01 0.19 0.06 0.03 -0.02 0.04 0.01 5 6 0.01 0.02 -0.01 0.19 -0.06 -0.03 0.02 0.04 0.01 6 6 -0.03 0.00 -0.15 0.00 -0.34 0.01 0.04 -0.01 0.06 7 1 0.04 -0.08 0.52 -0.06 0.22 0.05 0.03 0.07 -0.43 8 1 0.04 0.08 -0.52 -0.06 -0.22 -0.05 -0.03 0.07 -0.43 9 1 -0.01 0.02 -0.02 0.07 0.36 -0.19 0.10 0.05 -0.45 10 1 0.31 -0.07 -0.04 0.18 0.07 0.03 0.19 0.02 -0.03 11 1 -0.13 0.05 0.23 0.03 0.19 -0.03 0.13 0.01 -0.16 12 1 -0.01 -0.02 0.02 0.07 -0.36 0.19 -0.10 0.05 -0.45 13 1 0.31 0.07 0.04 0.18 -0.07 -0.03 -0.19 0.02 -0.03 14 1 -0.13 -0.05 -0.23 0.03 -0.19 0.03 -0.13 0.01 -0.16 7 8 9 A A A Frequencies -- 765.2533 781.6811 858.7749 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0425 0.7946 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 -0.02 0.01 -0.04 0.13 0.08 -0.02 -0.04 2 6 -0.09 -0.06 -0.02 0.01 0.04 -0.13 0.08 0.02 0.04 3 6 -0.02 0.05 -0.08 0.01 0.05 -0.03 0.10 0.13 0.03 4 6 -0.01 0.03 0.09 0.00 0.01 -0.03 -0.20 0.16 -0.06 5 6 0.01 0.03 0.09 0.00 -0.01 0.03 -0.20 -0.16 0.06 6 6 0.02 0.05 -0.08 0.01 -0.05 0.03 0.10 -0.13 -0.03 7 1 0.13 -0.06 0.23 -0.02 0.03 -0.26 0.14 0.04 0.05 8 1 -0.13 -0.06 0.23 -0.02 -0.03 0.26 0.14 -0.04 -0.05 9 1 0.07 0.02 0.16 -0.07 -0.02 0.62 0.31 0.15 -0.06 10 1 0.22 -0.42 0.03 -0.10 0.00 -0.01 0.05 0.04 -0.10 11 1 0.13 0.16 -0.31 0.03 -0.01 -0.04 -0.25 -0.29 0.30 12 1 -0.07 0.02 0.16 -0.07 0.02 -0.62 0.31 -0.15 0.06 13 1 -0.22 -0.42 0.03 -0.10 0.00 0.01 0.05 -0.04 0.10 14 1 -0.13 0.16 -0.31 0.03 0.01 0.04 -0.25 0.29 -0.30 10 11 12 A A A Frequencies -- 938.2298 971.2268 972.5728 Red. masses -- 2.2687 2.7572 1.3134 Frc consts -- 1.1767 1.5324 0.7320 IR Inten -- 5.3734 0.6526 2.1747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.02 -0.12 0.20 0.06 0.02 -0.01 -0.08 2 6 0.05 -0.04 0.02 -0.12 -0.20 -0.06 -0.02 -0.01 -0.08 3 6 0.08 0.14 0.03 0.05 -0.09 0.00 -0.01 0.03 0.07 4 6 -0.15 -0.05 -0.03 0.03 0.09 -0.04 0.03 -0.02 0.00 5 6 0.15 -0.05 -0.03 0.03 -0.09 0.04 -0.03 -0.02 0.00 6 6 -0.08 0.14 0.03 0.05 0.09 0.00 0.01 0.03 0.07 7 1 -0.18 -0.24 -0.08 -0.04 0.38 0.05 0.07 -0.12 0.51 8 1 0.18 -0.24 -0.08 -0.04 -0.38 -0.05 -0.07 -0.12 0.51 9 1 0.23 0.15 0.05 0.42 -0.11 0.11 0.06 0.09 -0.43 10 1 -0.13 -0.16 -0.03 0.05 0.12 -0.04 0.02 0.08 0.01 11 1 0.33 -0.34 -0.04 0.11 -0.19 0.02 -0.01 -0.08 0.05 12 1 -0.23 0.15 0.05 0.42 0.11 -0.11 -0.06 0.09 -0.43 13 1 0.13 -0.16 -0.03 0.05 -0.12 0.04 -0.02 0.08 0.01 14 1 -0.33 -0.34 -0.04 0.11 0.19 -0.02 0.01 -0.08 0.05 13 14 15 A A A Frequencies -- 989.2769 1012.6122 1053.4397 Red. masses -- 1.2516 3.2654 1.9997 Frc consts -- 0.7217 1.9727 1.3075 IR Inten -- 0.0431 2.6495 1.1016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.08 0.17 -0.09 0.02 -0.01 0.02 0.00 2 6 -0.01 -0.02 0.08 -0.17 -0.09 0.02 -0.01 -0.02 0.00 3 6 0.01 0.01 -0.05 0.01 0.17 -0.01 0.01 -0.01 -0.10 4 6 0.00 -0.02 -0.01 0.17 -0.09 -0.03 -0.02 -0.01 0.18 5 6 0.00 0.02 0.01 -0.17 -0.09 -0.03 -0.02 0.01 -0.18 6 6 0.01 -0.01 0.05 -0.01 0.17 -0.01 0.01 0.01 0.10 7 1 0.07 -0.05 0.56 0.14 -0.04 -0.30 -0.04 0.01 -0.14 8 1 0.07 0.05 -0.56 -0.14 -0.04 -0.30 -0.04 -0.01 0.14 9 1 -0.04 -0.04 0.39 0.00 0.14 0.21 0.02 -0.04 0.14 10 1 -0.06 -0.04 0.00 -0.09 0.21 0.02 0.48 -0.12 0.09 11 1 0.01 0.03 -0.02 -0.26 -0.19 0.26 -0.28 0.02 0.29 12 1 -0.04 0.04 -0.39 0.00 0.14 0.21 0.02 0.04 -0.14 13 1 -0.06 0.04 0.00 0.09 0.21 0.02 0.48 0.12 -0.09 14 1 0.01 -0.03 0.02 0.26 -0.19 0.26 -0.28 -0.02 -0.29 16 17 18 A A A Frequencies -- 1078.0508 1182.5798 1201.1935 Red. masses -- 1.7037 1.0321 1.1379 Frc consts -- 1.1666 0.8505 0.9674 IR Inten -- 2.0316 0.0085 4.0301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 2 6 -0.01 0.06 0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 3 6 -0.05 -0.05 -0.03 0.00 0.01 0.00 0.00 0.00 -0.06 4 6 0.06 0.13 -0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.05 5 6 0.06 -0.13 0.01 -0.01 0.02 -0.02 0.01 -0.01 0.05 6 6 -0.05 0.05 0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 7 1 -0.16 -0.34 0.04 0.22 0.39 0.03 -0.04 -0.07 0.05 8 1 -0.16 0.34 -0.04 0.22 -0.39 -0.03 0.04 -0.07 0.05 9 1 -0.16 -0.05 0.04 -0.42 0.02 -0.04 -0.13 -0.01 0.07 10 1 0.21 0.26 -0.04 0.05 0.01 0.01 0.37 0.47 0.00 11 1 0.18 -0.38 0.09 0.16 -0.30 0.04 0.20 -0.23 -0.05 12 1 -0.16 0.05 -0.04 -0.42 -0.02 0.04 0.13 -0.01 0.07 13 1 0.21 -0.26 0.04 0.05 -0.01 -0.01 -0.37 0.47 0.00 14 1 0.18 0.38 -0.09 0.16 0.30 -0.04 -0.20 -0.23 -0.05 19 20 21 A A A Frequencies -- 1213.4659 1280.9258 1369.8368 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9331 5.0329 0.5168 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 0.04 0.01 0.00 -0.02 -0.04 -0.01 2 6 -0.02 0.03 -0.01 0.04 -0.01 0.00 0.02 -0.04 -0.01 3 6 0.04 -0.03 -0.01 -0.03 -0.02 -0.03 0.05 -0.01 0.01 4 6 0.00 -0.02 0.00 0.01 0.06 -0.05 0.05 0.07 0.00 5 6 0.00 -0.02 0.00 0.01 -0.06 0.05 -0.05 0.07 0.00 6 6 -0.04 -0.03 -0.01 -0.03 0.02 0.03 -0.05 -0.01 0.01 7 1 0.21 0.37 0.05 0.13 0.19 0.00 0.16 0.30 0.03 8 1 -0.21 0.37 0.05 0.13 -0.19 0.00 -0.16 0.30 0.03 9 1 0.53 -0.04 0.08 -0.20 -0.02 0.00 -0.33 0.00 -0.04 10 1 0.05 0.07 0.00 0.10 0.37 -0.06 -0.12 -0.19 0.02 11 1 0.05 -0.12 0.02 -0.27 0.42 0.00 0.23 -0.39 0.03 12 1 -0.53 -0.04 0.08 -0.20 0.02 0.00 0.33 0.00 -0.04 13 1 -0.05 0.07 0.00 0.10 -0.37 0.06 0.12 -0.19 0.02 14 1 -0.05 -0.12 0.02 -0.27 -0.42 0.00 -0.23 -0.39 0.03 22 23 24 A A A Frequencies -- 1379.4027 1418.5334 1456.0636 Red. masses -- 1.5660 1.5851 1.6795 Frc consts -- 1.7556 1.8792 2.0979 IR Inten -- 2.7516 1.4580 0.0661 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.01 -0.06 -0.01 -0.01 0.14 0.02 2 6 0.02 -0.01 0.00 0.01 -0.06 -0.01 -0.01 -0.14 -0.02 3 6 -0.03 -0.03 0.01 0.09 0.04 0.02 0.10 0.04 0.02 4 6 0.05 0.14 0.03 -0.10 -0.06 0.00 -0.01 0.00 0.00 5 6 0.05 -0.14 -0.03 0.10 -0.06 0.00 -0.01 0.00 0.00 6 6 -0.03 0.03 -0.01 -0.09 0.04 0.02 0.10 -0.04 -0.02 7 1 0.06 0.08 0.02 0.22 0.38 0.03 -0.28 -0.35 -0.03 8 1 0.06 -0.08 -0.02 -0.22 0.38 0.03 -0.28 0.35 0.03 9 1 -0.13 -0.02 -0.02 -0.30 0.06 -0.03 -0.49 0.05 -0.06 10 1 -0.26 -0.59 0.05 0.12 0.13 -0.03 -0.10 0.01 0.00 11 1 -0.12 0.10 0.00 -0.16 0.36 -0.03 -0.08 0.04 0.06 12 1 -0.13 0.02 0.02 0.30 0.06 -0.03 -0.49 -0.05 0.06 13 1 -0.26 0.59 -0.05 -0.12 0.13 -0.03 -0.10 -0.01 0.00 14 1 -0.12 -0.10 0.00 0.16 0.36 -0.03 -0.08 -0.04 -0.06 25 26 27 A A A Frequencies -- 1499.0532 1510.5904 1659.4688 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4306 1.4879 11.4632 IR Inten -- 1.7453 2.1592 1.6148 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 -0.01 0.00 0.25 0.28 0.01 2 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.25 -0.28 -0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.33 0.16 -0.03 4 6 -0.04 0.03 -0.03 0.05 -0.03 0.03 0.03 -0.03 0.02 5 6 0.04 0.03 -0.03 0.05 0.03 -0.03 0.03 0.03 -0.02 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.33 -0.16 0.03 7 1 -0.01 -0.03 0.00 0.02 0.02 0.01 0.04 -0.17 -0.04 8 1 0.01 -0.03 0.00 0.02 -0.02 -0.01 0.04 0.17 0.04 9 1 -0.01 0.00 0.00 0.06 -0.01 0.01 0.24 0.19 0.07 10 1 0.42 -0.24 -0.09 -0.43 0.21 0.09 0.10 0.03 -0.01 11 1 -0.16 -0.10 0.47 -0.15 -0.10 0.47 0.21 -0.19 -0.08 12 1 0.01 0.00 0.00 0.06 0.01 -0.01 0.24 -0.19 -0.07 13 1 -0.42 -0.24 -0.09 -0.43 -0.21 -0.09 0.10 -0.03 0.01 14 1 0.16 -0.10 0.47 -0.15 0.10 -0.47 0.21 0.19 0.08 28 29 30 A A A Frequencies -- 1724.2936 2979.8631 2991.0205 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3927 5.6234 5.6396 IR Inten -- 0.5248 14.8650 63.0672 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.01 0.00 -0.01 0.00 -0.05 -0.02 0.01 -0.05 5 6 0.04 0.01 0.00 -0.01 0.00 0.05 0.02 0.01 -0.05 6 6 -0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.25 -0.15 -0.07 0.00 0.01 0.00 0.00 0.01 0.00 10 1 -0.07 0.01 0.01 0.10 -0.02 0.69 0.09 -0.01 0.68 11 1 0.12 -0.03 -0.11 0.04 0.03 0.04 -0.13 -0.08 -0.09 12 1 0.25 -0.15 -0.07 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 0.07 0.01 0.01 0.10 0.02 -0.69 -0.09 -0.01 0.68 14 1 -0.12 -0.03 -0.11 0.04 -0.03 -0.04 0.13 -0.08 -0.09 31 32 33 A A A Frequencies -- 3075.6339 3075.9585 3166.1222 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3607 41.9968 0.2021 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 -0.04 0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 4 6 0.04 -0.03 -0.04 -0.04 0.03 0.03 0.00 0.00 0.00 5 6 -0.04 -0.03 -0.04 -0.04 -0.03 -0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.26 -0.09 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 -0.26 -0.09 9 1 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.42 0.05 10 1 0.03 -0.01 0.16 -0.02 0.01 -0.05 0.00 0.00 0.00 11 1 0.53 0.33 0.29 0.54 0.35 0.29 0.02 0.01 0.01 12 1 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.42 0.05 13 1 -0.03 -0.01 0.16 -0.02 -0.01 0.05 0.00 0.00 0.00 14 1 -0.52 0.33 0.29 0.54 -0.35 -0.29 -0.02 0.01 0.01 34 35 36 A A A Frequencies -- 3173.2067 3187.6911 3197.0593 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3290 58.2534 23.5381 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 -0.04 0.01 0.01 -0.05 0.02 0.01 2 6 0.03 0.02 0.01 0.04 0.01 0.01 -0.05 -0.02 -0.01 3 6 0.00 -0.05 -0.01 0.00 0.05 0.01 0.00 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.05 0.01 0.00 0.05 0.01 0.00 0.04 0.00 7 1 -0.35 0.19 0.06 0.38 -0.19 -0.07 0.50 -0.27 -0.09 8 1 -0.35 -0.19 -0.06 -0.38 -0.19 -0.07 0.50 0.27 0.09 9 1 0.00 0.57 0.06 0.00 -0.56 -0.06 0.00 0.40 0.05 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 12 1 0.00 -0.57 -0.06 0.00 -0.56 -0.06 0.00 -0.40 -0.05 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 1 -0.03 0.02 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.03704 358.00126 674.92147 X 1.00000 -0.00002 0.00000 Y 0.00002 1.00000 0.00110 Z 0.00000 -0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24194 0.12833 Rotational constants (GHZ): 5.05477 5.04116 2.67400 Zero-point vibrational energy 322399.0 (Joules/Mol) 77.05522 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.20 433.07 691.95 747.27 823.82 (Kelvin) 970.81 1101.03 1124.66 1235.58 1349.90 1397.38 1399.31 1423.35 1456.92 1515.66 1551.07 1701.47 1728.25 1745.90 1842.96 1970.89 1984.65 2040.95 2094.95 2156.80 2173.40 2387.60 2480.87 4287.35 4303.41 4425.15 4425.61 4555.34 4565.53 4586.37 4599.85 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094537 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.346 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328039D-43 -43.484074 -100.125780 Total V=0 0.994776D+13 12.997725 29.928368 Vib (Bot) 0.110804D-55 -55.955446 -128.842175 Vib (Bot) 1 0.105818D+01 0.024561 0.056554 Vib (Bot) 2 0.631469D+00 -0.199648 -0.459707 Vib (Bot) 3 0.347478D+00 -0.459073 -1.057054 Vib (Bot) 4 0.310962D+00 -0.507293 -1.168086 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336011D+01 0.526353 1.211974 Vib (V=0) 1 0.167036D+01 0.222811 0.513042 Vib (V=0) 2 0.130545D+01 0.115761 0.266549 Vib (V=0) 3 0.110889D+01 0.044887 0.103355 Vib (V=0) 4 0.108881D+01 0.036952 0.085085 Vib (V=0) 5 0.106734D+01 0.028305 0.065174 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105141D+06 5.021772 11.563057 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008079 0.000017381 0.000001077 2 6 0.000008154 -0.000017283 -0.000001039 3 6 -0.000017300 -0.000000036 0.000000734 4 6 0.000018902 0.000010678 0.000007512 5 6 0.000018952 -0.000010575 -0.000007556 6 6 -0.000017315 -0.000000161 -0.000000684 7 1 -0.000001307 -0.000002064 -0.000001877 8 1 -0.000001331 0.000002060 0.000001825 9 1 -0.000001307 0.000000261 0.000003165 10 1 -0.000001360 -0.000002041 -0.000004400 11 1 -0.000005765 -0.000000702 -0.000000992 12 1 -0.000001307 -0.000000203 -0.000003151 13 1 -0.000001374 0.000002027 0.000004399 14 1 -0.000005719 0.000000659 0.000000988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018952 RMS 0.000007796 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012789 RMS 0.000003338 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 --- 0.00257 0.00706 0.01187 0.01705 0.01804 Eigenvalues --- 0.02548 0.02637 0.03804 0.04123 0.04525 Eigenvalues --- 0.05234 0.07532 0.08053 0.09378 0.10157 Eigenvalues --- 0.11041 0.11483 0.12465 0.12501 0.18103 Eigenvalues --- 0.18336 0.20184 0.25969 0.27280 0.28426 Eigenvalues --- 0.31774 0.31910 0.32924 0.33641 0.33921 Eigenvalues --- 0.35731 0.35764 0.35865 0.35911 0.56511 Eigenvalues --- 0.57605 Angle between quadratic step and forces= 76.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019063 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77260 0.00001 0.00000 0.00003 0.00003 2.77264 R2 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R7 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R8 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R9 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08557 R10 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R11 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R12 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R13 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08557 R14 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A1 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A2 2.06907 0.00000 0.00000 -0.00003 -0.00003 2.06903 A3 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A4 2.10687 0.00000 0.00000 0.00001 0.00001 2.10689 A5 2.06907 0.00000 0.00000 -0.00003 -0.00003 2.06903 A6 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A7 2.10146 0.00000 0.00000 0.00005 0.00005 2.10151 A8 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A9 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A10 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A11 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A12 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A13 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A14 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A15 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A16 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A17 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A18 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A19 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A20 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A21 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A22 2.10146 0.00000 0.00000 0.00005 0.00005 2.10151 A23 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A24 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 D1 0.24079 0.00000 0.00000 -0.00014 -0.00014 0.24065 D2 -2.92090 0.00000 0.00000 -0.00014 -0.00014 -2.92104 D3 -2.92090 0.00000 0.00000 -0.00014 -0.00014 -2.92104 D4 0.20058 0.00000 0.00000 -0.00014 -0.00014 0.20045 D5 0.03376 0.00000 0.00000 0.00001 0.00001 0.03376 D6 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D7 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D8 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D9 0.03376 0.00000 0.00000 0.00001 0.00001 0.03376 D10 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D11 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D12 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D13 -0.52510 0.00000 0.00000 0.00023 0.00023 -0.52487 D14 1.58535 0.00000 0.00000 0.00031 0.00031 1.58566 D15 -2.67434 0.00000 0.00000 0.00025 0.00025 -2.67410 D16 2.68531 0.00000 0.00000 0.00024 0.00024 2.68555 D17 -1.48742 0.00000 0.00000 0.00031 0.00031 -1.48711 D18 0.53607 0.00000 0.00000 0.00025 0.00025 0.53632 D19 0.73683 0.00000 0.00000 -0.00035 -0.00035 0.73648 D20 2.89513 0.00000 0.00000 -0.00039 -0.00039 2.89474 D21 -1.36246 0.00000 0.00000 -0.00038 -0.00038 -1.36283 D22 -1.36246 0.00000 0.00000 -0.00038 -0.00038 -1.36283 D23 0.79584 0.00000 0.00000 -0.00042 -0.00042 0.79542 D24 2.82144 0.00000 0.00000 -0.00040 -0.00040 2.82103 D25 2.89513 0.00000 0.00000 -0.00039 -0.00039 2.89474 D26 -1.22976 0.00000 0.00000 -0.00043 -0.00043 -1.23019 D27 0.79584 0.00000 0.00000 -0.00042 -0.00042 0.79542 D28 -0.52510 0.00000 0.00000 0.00023 0.00023 -0.52487 D29 2.68531 0.00000 0.00000 0.00024 0.00024 2.68555 D30 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D31 0.53607 0.00000 0.00000 0.00025 0.00025 0.53632 D32 1.58535 0.00000 0.00000 0.00031 0.00031 1.58566 D33 -1.48742 0.00000 0.00000 0.00031 0.00031 -1.48711 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000629 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-4.897332D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5397 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1036 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0964 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0964 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1036 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5487 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7261 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.715 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5487 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7261 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4049 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.8079 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.6677 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9047 -DE/DX = 0.0 ! ! A11 A(3,4,10) 108.4323 -DE/DX = 0.0 ! ! A12 A(3,4,14) 110.8646 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.5316 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.9451 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.9696 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9047 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.9451 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.5317 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.8646 -DE/DX = 0.0 ! ! A20 A(6,5,13) 108.4323 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.9696 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4049 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.8079 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.6677 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 13.7964 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -167.3555 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -167.3555 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 11.4926 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.9341 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 177.9059 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -176.8888 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.917 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9342 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 177.9059 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -176.8887 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.917 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -30.086 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 90.8339 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -153.2286 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 153.8571 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -85.223 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 30.7144 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 42.2174 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 165.8787 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -78.0631 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -78.0631 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 45.5982 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 161.6564 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 165.8787 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -70.46 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) 45.5982 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -30.0859 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) 153.8571 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -153.2285 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 30.7145 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 90.834 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -85.223 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RB3LYP|6-31G(d)|C6H8|QL2415|19-Nov -2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,0.2443464731,-0.4788415442,0.02620 20198|C,0.2448976005,-1.9266777425,-0.2113755074|C,1.391694354,-2.6257 831395,-0.1855907493|C,2.7003578878,-1.9379936692,0.1326069712|C,2.699 8032935,-0.4656623974,-0.3177389881|C,1.3906127445,0.2211340961,0.0004 35795|H,-0.7065429741,0.018292831,0.2047769979|H,-0.7056114429,-2.4245 335372,-0.3899655253|H,1.3900705213,-3.7043123531,-0.3279662638|H,2.86 61617655,-1.9904267583,1.2224701103|H,3.5414446438,0.066189085,0.14139 40962|H,1.3881680522,1.2996617124,0.1428109124|H,2.8655866962,-0.41310 33883,-1.4075991919|H,3.5424105246,-2.4692062748,-0.3265113769||Versio 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File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 19 17:34:53 2017.