Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4764. 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 12-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise1 - product - opt .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,modredundant) freq b3lyp/6-31g(d) geom=connectivity inte gral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=120,19=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=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-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 -3.70712 0.09235 0. C -2.32137 0.66289 -0.50063 C -2.32136 2.22422 -0.50063 C -3.7071 2.79478 0.00001 C -4.85536 2.11251 -0.70794 C -4.85537 0.77464 -0.70794 H -3.74075 -0.99562 -0.12009 H -1.52286 0.27241 0.14147 H -1.52283 2.6147 0.14145 H -3.74071 3.88275 -0.12008 H -5.59533 2.69818 -1.25039 H -5.59535 0.18899 -1.2504 H -2.12999 2.60626 -1.50942 H -2.12999 0.28084 -1.50941 H -3.77583 0.28524 1.08153 H -3.7758 2.60188 1.08153 The following ModRedundant input section has been read: B 5 6 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.58 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5117 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0951 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.1007 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5613 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0965 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.0955 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.58 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0965 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0955 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5117 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0951 calculate D2E/DX2 analytically ! ! R13 R(4,16) 1.1007 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.3379 frozen, calculate D2E/DX2 analyt! ! R15 R(5,11) 1.0885 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0885 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.7829 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 110.5443 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 107.6247 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 111.9458 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 109.4897 calculate D2E/DX2 analytically ! ! A6 A(7,1,15) 106.2562 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.168 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 108.9385 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 108.6044 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 110.8611 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 110.4095 calculate D2E/DX2 analytically ! ! A12 A(8,2,14) 106.7264 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.1679 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 110.8611 calculate D2E/DX2 analytically ! ! A15 A(2,3,13) 110.4094 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 108.9387 calculate D2E/DX2 analytically ! ! A17 A(4,3,13) 108.6044 calculate D2E/DX2 analytically ! ! A18 A(9,3,13) 106.7265 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 110.7828 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 110.5444 calculate D2E/DX2 analytically ! ! A21 A(3,4,16) 107.6247 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 111.9458 calculate D2E/DX2 analytically ! ! A23 A(5,4,16) 109.4897 calculate D2E/DX2 analytically ! ! A24 A(10,4,16) 106.2562 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 116.8298 calculate D2E/DX2 analytically ! ! A26 A(4,5,11) 120.4589 calculate D2E/DX2 analytically ! ! A27 A(6,5,11) 122.5509 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 116.8297 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 120.459 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 122.5509 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 48.3444 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.7965 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -73.3192 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 173.0334 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -64.5144 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,14) 51.3698 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) -71.3257 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,8) 51.1264 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,14) 167.0107 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -51.3335 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 124.1792 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -175.2234 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) 0.2892 calculate D2E/DX2 analytically ! ! D14 D(15,1,6,5) 67.212 calculate D2E/DX2 analytically ! ! D15 D(15,1,6,12) -117.2753 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 0.0007 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) 121.3345 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,13) -120.604 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -121.3329 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,9) 0.0009 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,13) 118.0624 calculate D2E/DX2 analytically ! ! D22 D(14,2,3,4) 120.6056 calculate D2E/DX2 analytically ! ! D23 D(14,2,3,9) -118.0605 calculate D2E/DX2 analytically ! ! D24 D(14,2,3,13) 0.0009 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -48.3454 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -173.0344 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,16) 71.3246 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,5) -170.7977 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,10) 64.5133 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,16) -51.1276 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,5) 73.3179 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,10) -51.3711 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,16) -167.012 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 51.3337 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,11) -124.1789 calculate D2E/DX2 analytically ! ! D36 D(10,4,5,6) 175.2237 calculate D2E/DX2 analytically ! ! D37 D(10,4,5,11) -0.289 calculate D2E/DX2 analytically ! ! D38 D(16,4,5,6) -67.2118 calculate D2E/DX2 analytically ! ! D39 D(16,4,5,11) 117.2756 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,1) 0.0001 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,12) -175.4108 calculate D2E/DX2 analytically ! ! D42 D(11,5,6,1) 175.4109 calculate D2E/DX2 analytically ! ! D43 D(11,5,6,12) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.707124 0.092348 0.000000 2 6 0 -2.321365 0.662890 -0.500628 3 6 0 -2.321355 2.224221 -0.500634 4 6 0 -3.707099 2.794781 0.000006 5 6 0 -4.855362 2.112509 -0.707936 6 6 0 -4.855374 0.774643 -0.707940 7 1 0 -3.740751 -0.995622 -0.120094 8 1 0 -1.522857 0.272409 0.141469 9 1 0 -1.522833 2.614697 0.141446 10 1 0 -3.740710 3.882753 -0.120079 11 1 0 -5.595329 2.698182 -1.250394 12 1 0 -5.595352 0.188988 -1.250402 13 1 0 -2.129994 2.606261 -1.509419 14 1 0 -2.129993 0.280838 -1.509405 15 1 0 -3.775825 0.285239 1.081527 16 1 0 -3.775798 2.601882 1.081532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580024 0.000000 3 C 2.591500 1.561331 0.000000 4 C 2.702433 2.591496 1.580021 0.000000 5 C 2.429130 2.926690 2.544925 1.511683 0.000000 6 C 1.511682 2.544930 2.926688 2.429132 1.337866 7 H 1.095095 2.215880 3.539334 3.792455 3.353863 8 H 2.196237 1.096530 2.204420 3.339653 3.900391 9 H 3.339667 2.204419 1.096529 2.196236 3.475542 10 H 3.792455 3.539333 2.215879 1.095095 2.172968 11 H 3.452416 3.927264 3.392003 2.266770 1.088497 12 H 2.266771 3.392010 3.927261 3.452416 2.131147 13 H 3.329481 2.197947 1.095546 2.191156 2.883366 14 H 2.191158 1.095545 2.197948 3.329489 3.380090 15 H 1.100739 2.182038 2.894541 2.733535 2.776057 16 H 2.733530 2.894529 2.182036 1.100740 2.146425 6 7 8 9 10 6 C 0.000000 7 H 2.172967 0.000000 8 H 3.475544 2.568146 0.000000 9 H 3.900395 4.245229 2.342288 0.000000 10 H 3.353864 4.878375 4.245216 2.568139 0.000000 11 H 2.131148 4.285000 4.940312 4.304580 2.473951 12 H 1.088496 2.473953 4.304588 4.940315 4.285000 13 H 3.380072 4.183100 2.922484 1.758997 2.480747 14 H 2.883382 2.480741 1.758997 2.922473 4.183112 15 H 2.146424 1.756624 2.441258 3.374330 3.793046 16 H 2.776058 3.793042 3.374301 2.441265 1.756625 11 12 13 14 15 11 H 0.000000 12 H 2.509194 0.000000 13 H 3.476218 4.233085 0.000000 14 H 4.233107 3.476238 2.325423 0.000000 15 H 3.817164 2.959364 3.848234 3.069481 0.000000 16 H 2.959366 3.817165 3.069482 3.848230 2.316643 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103351 1.351217 0.398300 2 6 0 -1.231435 0.780674 -0.225640 3 6 0 -1.231444 -0.780657 -0.225646 4 6 0 0.103326 -1.351216 0.398305 5 6 0 1.310926 -0.668944 -0.202855 6 6 0 1.310938 0.668922 -0.202858 7 1 0 0.147704 2.439187 0.281741 8 1 0 -2.084757 1.171155 0.341586 9 1 0 -2.084779 -1.171133 0.341561 10 1 0 0.147663 -2.439188 0.281753 11 1 0 2.096933 -1.254617 -0.676146 12 1 0 2.096956 1.254577 -0.676152 13 1 0 -1.330759 -1.162697 -1.247606 14 1 0 -1.330762 1.162726 -1.247593 15 1 0 0.073928 1.158326 1.481608 16 1 0 0.073901 -1.158317 1.481611 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7041290 4.4339001 2.6371943 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.8894739714 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.93D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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=19629511. 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) = -234.636860796 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0106 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.61D-02 7.37D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 4.68D-03 3.14D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.52D-05 1.05D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.10D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.14D-11 9.22D-07. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.28D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 245 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18087 -10.18085 -10.18036 -10.18019 -10.17362 Alpha occ. eigenvalues -- -10.17277 -0.82065 -0.72874 -0.72283 -0.61429 Alpha occ. eigenvalues -- -0.58474 -0.50002 -0.48730 -0.46275 -0.39763 Alpha occ. eigenvalues -- -0.38675 -0.38527 -0.37348 -0.36855 -0.31766 Alpha occ. eigenvalues -- -0.31416 -0.29923 -0.23444 Alpha virt. eigenvalues -- 0.02751 0.09275 0.11096 0.13228 0.14366 Alpha virt. eigenvalues -- 0.15513 0.16876 0.17639 0.20249 0.20753 Alpha virt. eigenvalues -- 0.20767 0.22949 0.24265 0.25056 0.31070 Alpha virt. eigenvalues -- 0.36095 0.39765 0.50721 0.51501 0.54440 Alpha virt. eigenvalues -- 0.56962 0.58557 0.61815 0.61826 0.62192 Alpha virt. eigenvalues -- 0.64142 0.65302 0.69491 0.70439 0.72143 Alpha virt. eigenvalues -- 0.78880 0.82559 0.83655 0.85356 0.85759 Alpha virt. eigenvalues -- 0.86392 0.87916 0.88826 0.93314 0.93330 Alpha virt. eigenvalues -- 0.94423 0.95087 0.97801 0.99580 1.11132 Alpha virt. eigenvalues -- 1.13920 1.19220 1.34813 1.37772 1.37885 Alpha virt. eigenvalues -- 1.48638 1.52769 1.62845 1.69384 1.69711 Alpha virt. eigenvalues -- 1.72196 1.83424 1.86676 1.90089 1.90180 Alpha virt. eigenvalues -- 1.91914 1.96244 2.01701 2.05806 2.11256 Alpha virt. eigenvalues -- 2.13448 2.17718 2.25613 2.29604 2.32110 Alpha virt. eigenvalues -- 2.37658 2.38092 2.44701 2.46666 2.49546 Alpha virt. eigenvalues -- 2.57937 2.62934 2.64791 2.73818 2.86307 Alpha virt. eigenvalues -- 2.95353 4.11079 4.20495 4.24327 4.39607 Alpha virt. eigenvalues -- 4.47488 4.64798 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.030348 0.370133 -0.042954 -0.021203 -0.049398 0.391959 2 C 0.370133 5.020679 0.366353 -0.042954 -0.022790 -0.035761 3 C -0.042954 0.366353 5.020678 0.370134 -0.035762 -0.022789 4 C -0.021203 -0.042954 0.370134 5.030347 0.391959 -0.049399 5 C -0.049398 -0.022790 -0.035762 0.391959 4.873941 0.690509 6 C 0.391959 -0.035761 -0.022789 -0.049399 0.690509 4.873940 7 H 0.366603 -0.029920 0.004537 0.000460 0.005514 -0.029041 8 H -0.030996 0.363841 -0.033293 0.001976 0.000823 0.004120 9 H 0.001976 -0.033293 0.363841 -0.030996 0.004120 0.000823 10 H 0.000460 0.004537 -0.029920 0.366603 -0.029041 0.005514 11 H 0.006283 -0.000167 0.003110 -0.051470 0.368218 -0.043737 12 H -0.051470 0.003110 -0.000167 0.006283 -0.043737 0.368218 13 H 0.002140 -0.033740 0.375226 -0.035730 -0.002712 0.001755 14 H -0.035729 0.375226 -0.033740 0.002140 0.001755 -0.002712 15 H 0.367906 -0.039807 -0.006734 0.003619 -0.012453 -0.035327 16 H 0.003619 -0.006734 -0.039807 0.367905 -0.035327 -0.012453 7 8 9 10 11 12 1 C 0.366603 -0.030996 0.001976 0.000460 0.006283 -0.051470 2 C -0.029920 0.363841 -0.033293 0.004537 -0.000167 0.003110 3 C 0.004537 -0.033293 0.363841 -0.029920 0.003110 -0.000167 4 C 0.000460 0.001976 -0.030996 0.366603 -0.051470 0.006283 5 C 0.005514 0.000823 0.004120 -0.029041 0.368218 -0.043737 6 C -0.029041 0.004120 0.000823 0.005514 -0.043737 0.368218 7 H 0.597989 -0.000237 -0.000128 -0.000013 -0.000148 -0.005439 8 H -0.000237 0.608616 -0.008759 -0.000128 0.000013 -0.000141 9 H -0.000128 -0.008759 0.608616 -0.000237 -0.000141 0.000013 10 H -0.000013 -0.000128 -0.000237 0.597989 -0.005439 -0.000148 11 H -0.000148 0.000013 -0.000141 -0.005439 0.603453 -0.007570 12 H -0.005439 -0.000141 0.000013 -0.000148 -0.007570 0.603453 13 H -0.000140 0.004482 -0.038764 -0.004612 0.000402 -0.000004 14 H -0.004612 -0.038764 0.004482 -0.000140 -0.000004 0.000402 15 H -0.038372 -0.004508 0.001003 -0.000091 -0.000130 0.003947 16 H -0.000091 0.001003 -0.004507 -0.038372 0.003947 -0.000130 13 14 15 16 1 C 0.002140 -0.035729 0.367906 0.003619 2 C -0.033740 0.375226 -0.039807 -0.006734 3 C 0.375226 -0.033740 -0.006734 -0.039807 4 C -0.035730 0.002140 0.003619 0.367905 5 C -0.002712 0.001755 -0.012453 -0.035327 6 C 0.001755 -0.002712 -0.035327 -0.012453 7 H -0.000140 -0.004612 -0.038372 -0.000091 8 H 0.004482 -0.038764 -0.004508 0.001003 9 H -0.038764 0.004482 0.001003 -0.004507 10 H -0.004612 -0.000140 -0.000091 -0.038372 11 H 0.000402 -0.000004 -0.000130 0.003947 12 H -0.000004 0.000402 0.003947 -0.000130 13 H 0.596154 -0.009521 0.000017 0.005367 14 H -0.009521 0.596153 0.005367 0.000017 15 H 0.000017 0.005367 0.603263 0.006341 16 H 0.005367 0.000017 0.006341 0.603264 Mulliken charges: 1 1 C -0.309675 2 C -0.258712 3 C -0.258712 4 C -0.309674 5 C -0.105619 6 C -0.105619 7 H 0.133036 8 H 0.131950 9 H 0.131950 10 H 0.133036 11 H 0.123380 12 H 0.123380 13 H 0.139680 14 H 0.139681 15 H 0.145959 16 H 0.145959 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030679 2 C 0.012918 3 C 0.012919 4 C -0.030679 5 C 0.017761 6 C 0.017761 APT charges: 1 1 C -0.880536 2 C -0.864079 3 C -0.864078 4 C -0.880534 5 C -0.494433 6 C -0.494433 7 H 0.494671 8 H 0.463759 9 H 0.463761 10 H 0.494671 11 H 0.516031 12 H 0.516032 13 H 0.411448 14 H 0.411452 15 H 0.353135 16 H 0.353133 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.032730 2 C 0.011131 3 C 0.011132 4 C -0.032730 5 C 0.021598 6 C 0.021599 Electronic spatial extent (au): = 547.2412 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2707 Y= 0.0000 Z= 0.0009 Tot= 0.2707 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2772 YY= -36.8701 ZZ= -38.3214 XY= 0.0000 XZ= -1.0764 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4543 YY= 0.9528 ZZ= -0.4985 XY= 0.0000 XZ= -1.0764 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1766 YYY= -0.0001 ZZZ= 0.8204 XYY= 1.8490 XXY= 0.0000 XXZ= -2.2738 XZZ= -1.3153 YZZ= 0.0000 YYZ= -1.1563 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -332.8338 YYYY= -313.7554 ZZZZ= -93.1875 XXXY= 0.0001 XXXZ= -10.1755 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.3098 ZZZY= 0.0000 XXYY= -106.5396 XXZZ= -71.7016 YYZZ= -69.9266 XXYZ= 0.0000 YYXZ= -2.3118 ZZXY= 0.0000 N-N= 2.358894739714D+02 E-N=-1.013978023630D+03 KE= 2.321649374432D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 78.797 0.000 101.738 -6.228 0.000 69.259 Calling FoFJK, ICntrl= 100147 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 0.007077909 -0.000266840 -0.004343281 2 6 -0.010978960 0.001070456 0.004185713 3 6 -0.010978939 -0.001070924 0.004184046 4 6 0.007077138 0.000267106 -0.004343031 5 6 0.004678941 -0.000088340 -0.000671350 6 6 0.004679075 0.000088864 -0.000671469 7 1 0.000905039 -0.000027276 -0.001014844 8 1 -0.000486330 0.000164095 0.000134125 9 1 -0.000485657 -0.000163784 0.000134712 10 1 0.000905002 0.000026945 -0.001014847 11 1 -0.000531822 -0.000036398 0.001749524 12 1 -0.000531818 0.000036131 0.001749525 13 1 -0.000693212 -0.000396219 0.000088906 14 1 -0.000693141 0.000396118 0.000088139 15 1 0.000028392 -0.000817531 -0.000127875 16 1 0.000028384 0.000817596 -0.000127993 ------------------------------------------------------------------- Cartesian Forces: Max 0.010978960 RMS 0.003144976 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012262376 RMS 0.002260940 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00064 0.00607 0.01008 0.01397 0.01705 Eigenvalues --- 0.03064 0.03313 0.03982 0.04183 0.04265 Eigenvalues --- 0.04387 0.05165 0.05976 0.06451 0.06678 Eigenvalues --- 0.07302 0.07700 0.07969 0.09759 0.10082 Eigenvalues --- 0.10171 0.11495 0.11686 0.18195 0.19861 Eigenvalues --- 0.19995 0.21110 0.22698 0.25652 0.27747 Eigenvalues --- 0.29000 0.32330 0.32557 0.32992 0.33350 Eigenvalues --- 0.33791 0.33947 0.34062 0.34230 0.35651 Eigenvalues --- 0.356861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.36018670D-03 EMin= 6.37525061D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04500010 RMS(Int)= 0.00113742 Iteration 2 RMS(Cart)= 0.00142781 RMS(Int)= 0.00016477 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00016477 Iteration 1 RMS(Cart)= 0.00002214 RMS(Int)= 0.00000477 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000492 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98581 -0.01226 0.00000 -0.06022 -0.06015 2.92567 R2 2.85667 -0.00290 0.00000 -0.00449 -0.00458 2.85209 R3 2.06943 0.00011 0.00000 0.00064 0.00064 2.07007 R4 2.08010 -0.00027 0.00000 0.00203 0.00203 2.08213 R5 2.95049 -0.00219 0.00000 -0.01054 -0.01035 2.94013 R6 2.07214 -0.00033 0.00000 0.00014 0.00014 2.07228 R7 2.07028 -0.00034 0.00000 0.00053 0.00053 2.07081 R8 2.98581 -0.01226 0.00000 -0.06021 -0.06014 2.92567 R9 2.07214 -0.00033 0.00000 0.00014 0.00014 2.07228 R10 2.07028 -0.00034 0.00000 0.00053 0.00053 2.07081 R11 2.85667 -0.00290 0.00000 -0.00449 -0.00458 2.85209 R12 2.06943 0.00011 0.00000 0.00064 0.00064 2.07007 R13 2.08010 -0.00027 0.00000 0.00203 0.00203 2.08213 R14 2.52820 0.00155 0.00000 0.00000 0.00000 2.52820 R15 2.05696 -0.00053 0.00000 -0.00099 -0.00099 2.05597 R16 2.05696 -0.00053 0.00000 -0.00099 -0.00099 2.05597 A1 1.93353 -0.00464 0.00000 -0.00468 -0.00495 1.92857 A2 1.92936 0.00145 0.00000 -0.00350 -0.00332 1.92604 A3 1.87840 0.00056 0.00000 0.01484 0.01481 1.89321 A4 1.95382 0.00197 0.00000 -0.00084 -0.00083 1.95299 A5 1.91096 0.00131 0.00000 -0.00364 -0.00351 1.90745 A6 1.85452 -0.00049 0.00000 -0.00135 -0.00139 1.85313 A7 1.94025 0.00328 0.00000 0.02811 0.02792 1.96817 A8 1.90134 -0.00114 0.00000 0.00445 0.00434 1.90568 A9 1.89550 -0.00117 0.00000 -0.00756 -0.00733 1.88817 A10 1.93489 -0.00048 0.00000 -0.00281 -0.00312 1.93177 A11 1.92701 -0.00143 0.00000 -0.01902 -0.01891 1.90810 A12 1.86273 0.00081 0.00000 -0.00442 -0.00453 1.85820 A13 1.94025 0.00328 0.00000 0.02811 0.02792 1.96817 A14 1.93489 -0.00048 0.00000 -0.00281 -0.00312 1.93177 A15 1.92701 -0.00143 0.00000 -0.01902 -0.01891 1.90810 A16 1.90134 -0.00114 0.00000 0.00444 0.00434 1.90568 A17 1.89550 -0.00117 0.00000 -0.00756 -0.00733 1.88817 A18 1.86273 0.00081 0.00000 -0.00442 -0.00453 1.85820 A19 1.93352 -0.00464 0.00000 -0.00468 -0.00495 1.92857 A20 1.92936 0.00145 0.00000 -0.00350 -0.00332 1.92604 A21 1.87841 0.00056 0.00000 0.01484 0.01481 1.89321 A22 1.95382 0.00197 0.00000 -0.00084 -0.00083 1.95299 A23 1.91096 0.00131 0.00000 -0.00364 -0.00351 1.90745 A24 1.85452 -0.00049 0.00000 -0.00135 -0.00139 1.85313 A25 2.03906 0.00162 0.00000 0.02091 0.02012 2.05918 A26 2.10240 -0.00096 0.00000 -0.00740 -0.00753 2.09488 A27 2.13892 -0.00067 0.00000 -0.01009 -0.01023 2.12869 A28 2.03906 0.00162 0.00000 0.02091 0.02012 2.05918 A29 2.10241 -0.00096 0.00000 -0.00740 -0.00753 2.09488 A30 2.13892 -0.00067 0.00000 -0.01009 -0.01022 2.12869 D1 0.84377 -0.00104 0.00000 -0.04860 -0.04860 0.79517 D2 2.98096 -0.00027 0.00000 -0.03076 -0.03070 2.95026 D3 -1.27966 -0.00056 0.00000 -0.03772 -0.03773 -1.31739 D4 3.02000 -0.00079 0.00000 -0.05557 -0.05556 2.96444 D5 -1.12599 -0.00002 0.00000 -0.03773 -0.03766 -1.16365 D6 0.89657 -0.00031 0.00000 -0.04469 -0.04469 0.85188 D7 -1.24487 -0.00029 0.00000 -0.05061 -0.05057 -1.29544 D8 0.89232 0.00048 0.00000 -0.03277 -0.03267 0.85966 D9 2.91489 0.00019 0.00000 -0.03974 -0.03969 2.87519 D10 -0.89594 0.00172 0.00000 0.05442 0.05464 -0.84130 D11 2.16734 0.00152 0.00000 0.10176 0.10190 2.26923 D12 -3.05823 0.00183 0.00000 0.06304 0.06319 -2.99504 D13 0.00505 0.00163 0.00000 0.11038 0.11044 0.11549 D14 1.17307 0.00040 0.00000 0.06756 0.06765 1.24072 D15 -2.04684 0.00020 0.00000 0.11490 0.11490 -1.93194 D16 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D17 2.11769 0.00046 0.00000 0.02289 0.02288 2.14057 D18 -2.10494 0.00026 0.00000 0.00367 0.00379 -2.10115 D19 -2.11766 -0.00046 0.00000 -0.02290 -0.02289 -2.14054 D20 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D21 2.06058 -0.00020 0.00000 -0.01922 -0.01910 2.04148 D22 2.10497 -0.00026 0.00000 -0.00367 -0.00379 2.10118 D23 -2.06055 0.00020 0.00000 0.01922 0.01909 -2.04145 D24 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D25 -0.84379 0.00104 0.00000 0.04860 0.04860 -0.79518 D26 -3.02002 0.00079 0.00000 0.05557 0.05557 -2.96445 D27 1.24485 0.00029 0.00000 0.05061 0.05057 1.29542 D28 -2.98098 0.00027 0.00000 0.03076 0.03070 -2.95028 D29 1.12597 0.00002 0.00000 0.03773 0.03766 1.16363 D30 -0.89235 -0.00048 0.00000 0.03277 0.03267 -0.85968 D31 1.27964 0.00056 0.00000 0.03773 0.03773 1.31737 D32 -0.89659 0.00031 0.00000 0.04470 0.04469 -0.85190 D33 -2.91491 -0.00019 0.00000 0.03974 0.03970 -2.87521 D34 0.89594 -0.00172 0.00000 -0.05442 -0.05464 0.84130 D35 -2.16733 -0.00152 0.00000 -0.10176 -0.10190 -2.26923 D36 3.05823 -0.00183 0.00000 -0.06305 -0.06319 2.99504 D37 -0.00504 -0.00163 0.00000 -0.11038 -0.11044 -0.11549 D38 -1.17307 -0.00040 0.00000 -0.06756 -0.06765 -1.24072 D39 2.04685 -0.00020 0.00000 -0.11490 -0.11490 1.93194 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -3.06150 0.00021 0.00000 -0.04858 -0.04839 -3.10989 D42 3.06150 -0.00021 0.00000 0.04859 0.04839 3.10989 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.012303 0.000450 NO RMS Force 0.002267 0.000300 NO Maximum Displacement 0.173594 0.001800 NO RMS Displacement 0.044800 0.001200 NO Predicted change in Energy=-1.924561D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.692320 0.066489 -0.022928 2 6 0 -2.339187 0.665629 -0.477869 3 6 0 -2.339176 2.221481 -0.477875 4 6 0 -3.692296 2.820642 -0.022922 5 6 0 -4.838990 2.112510 -0.702264 6 6 0 -4.839001 0.774644 -0.702268 7 1 0 -3.712169 -1.013152 -0.207203 8 1 0 -1.539328 0.278318 0.164591 9 1 0 -1.539303 2.608786 0.164571 10 1 0 -3.712128 3.900284 -0.207189 11 1 0 -5.617780 2.688491 -1.197656 12 1 0 -5.617800 0.198678 -1.197664 13 1 0 -2.127644 2.584134 -1.490086 14 1 0 -2.127645 0.302966 -1.490075 15 1 0 -3.781190 0.193380 1.067940 16 1 0 -3.781163 2.693744 1.067946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548196 0.000000 3 C 2.584950 1.555852 0.000000 4 C 2.754153 2.584949 1.548196 0.000000 5 C 2.441833 2.897039 2.512229 1.509259 0.000000 6 C 1.509259 2.512232 2.897035 2.441833 1.337866 7 H 1.095433 2.185554 3.524375 3.838271 3.359252 8 H 2.171500 1.096603 2.197363 3.336742 3.873431 9 H 3.336752 2.197363 1.096603 2.171501 3.447554 10 H 3.838272 3.524376 2.185554 1.095433 2.170496 11 H 3.458653 3.919086 3.389016 2.259414 1.087972 12 H 2.259414 3.389020 3.919082 3.458652 2.124787 13 H 3.307461 2.179448 1.095826 2.157926 2.862602 14 H 2.157927 1.095826 2.179448 3.307471 3.353579 15 H 1.101813 2.166084 2.929530 2.846118 2.817023 16 H 2.846115 2.929521 2.166084 1.101813 2.142538 6 7 8 9 10 6 C 0.000000 7 H 2.170496 0.000000 8 H 3.447553 2.554870 0.000000 9 H 3.873434 4.240046 2.330468 0.000000 10 H 3.359252 4.913435 4.240037 2.554865 0.000000 11 H 2.124787 4.279546 4.929343 4.300696 2.465964 12 H 1.087972 2.465963 4.300699 4.929345 4.279546 13 H 3.353561 4.134848 2.898423 1.756315 2.426657 14 H 2.862616 2.426653 1.756315 2.898414 4.134861 15 H 2.142537 1.756835 2.418512 3.417063 3.920696 16 H 2.817024 3.920694 3.417039 2.418520 1.756836 11 12 13 14 15 11 H 0.000000 12 H 2.489813 0.000000 13 H 3.503920 4.237582 0.000000 14 H 4.237604 3.503936 2.281167 0.000000 15 H 3.838173 2.916526 3.872133 3.047895 0.000000 16 H 2.916529 3.838173 3.047896 3.872133 2.500364 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090633 1.377113 0.373815 2 6 0 -1.211683 0.777446 -0.210379 3 6 0 -1.211065 -0.778405 -0.210386 4 6 0 0.091722 -1.377040 0.373819 5 6 0 1.298681 -0.668420 -0.190956 6 6 0 1.298151 0.669446 -0.190959 7 1 0 0.127847 2.456769 0.192340 8 1 0 -2.070307 1.164411 0.351371 9 1 0 -2.069388 -1.166058 0.351348 10 1 0 0.129790 -2.456666 0.192349 11 1 0 2.122130 -1.244069 -0.608378 12 1 0 2.121145 1.245744 -0.608384 13 1 0 -1.323155 -1.141103 -1.238355 14 1 0 -1.324077 1.140064 -1.238343 15 1 0 0.073200 1.250215 1.468158 16 1 0 0.074183 -1.250149 1.468161 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6636224 4.5569208 2.6364987 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.7227712941 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.97D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise1 - product - opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000001 0.001804 -0.000202 Ang= -0.21 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629511. 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) = -234.638803439 A.U. after 10 cycles NFock= 10 Conv=0.82D-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 -0.000926080 -0.000716609 0.000216180 2 6 0.000686864 0.000535297 0.000005426 3 6 0.000686515 -0.000535125 0.000005260 4 6 -0.000926001 0.000716427 0.000216269 5 6 0.000535586 -0.000527285 -0.000390352 6 6 0.000535592 0.000527322 -0.000390342 7 1 0.000087023 0.000021479 -0.000479659 8 1 0.000061242 0.000128276 0.000022120 9 1 0.000061233 -0.000128289 0.000022144 10 1 0.000087036 -0.000021493 -0.000479683 11 1 -0.000416799 -0.000003343 0.000626918 12 1 -0.000416801 0.000003328 0.000626907 13 1 0.000134578 0.000137124 0.000079977 14 1 0.000134506 -0.000137098 0.000079927 15 1 -0.000162270 -0.000640559 -0.000080525 16 1 -0.000162225 0.000640547 -0.000080567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926080 RMS 0.000418578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001043117 RMS 0.000266594 Search for a local minimum. Step number 2 out of a maximum of 99 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= -1.94D-03 DEPred=-1.92D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.82D-01 DXNew= 5.0454D-01 1.1446D+00 Trust test= 1.01D+00 RLast= 3.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00064 0.00557 0.01008 0.01405 0.01704 Eigenvalues --- 0.03063 0.03283 0.03982 0.04183 0.04243 Eigenvalues --- 0.04391 0.05164 0.05883 0.06491 0.06676 Eigenvalues --- 0.07301 0.07700 0.07968 0.09774 0.10079 Eigenvalues --- 0.10163 0.11476 0.11662 0.18191 0.19695 Eigenvalues --- 0.19985 0.21109 0.24440 0.25598 0.27737 Eigenvalues --- 0.29576 0.32330 0.32564 0.32992 0.33353 Eigenvalues --- 0.33791 0.33946 0.34062 0.34286 0.35657 Eigenvalues --- 0.356861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.59890649D-04 EMin= 6.37474966D-04 Quartic linear search produced a step of 0.18882. Iteration 1 RMS(Cart)= 0.03161935 RMS(Int)= 0.00053093 Iteration 2 RMS(Cart)= 0.00061922 RMS(Int)= 0.00010516 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00010516 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92567 0.00104 -0.01136 0.01287 0.00151 2.92718 R2 2.85209 0.00006 -0.00086 0.00019 -0.00067 2.85141 R3 2.07007 0.00006 0.00012 0.00038 0.00050 2.07057 R4 2.08213 -0.00014 0.00038 -0.00012 0.00026 2.08239 R5 2.94013 0.00026 -0.00196 -0.00069 -0.00265 2.93748 R6 2.07228 0.00001 0.00003 -0.00011 -0.00009 2.07219 R7 2.07081 0.00000 0.00010 0.00001 0.00011 2.07092 R8 2.92567 0.00104 -0.01136 0.01287 0.00151 2.92717 R9 2.07228 0.00001 0.00003 -0.00011 -0.00009 2.07219 R10 2.07081 0.00000 0.00010 0.00001 0.00011 2.07092 R11 2.85209 0.00006 -0.00086 0.00019 -0.00067 2.85141 R12 2.07007 0.00006 0.00012 0.00038 0.00050 2.07057 R13 2.08213 -0.00014 0.00038 -0.00012 0.00026 2.08239 R14 2.52820 0.00002 0.00000 0.00000 0.00000 2.52820 R15 2.05597 0.00001 -0.00019 0.00035 0.00017 2.05613 R16 2.05597 0.00001 -0.00019 0.00035 0.00017 2.05613 A1 1.92857 -0.00021 -0.00094 0.00961 0.00842 1.93699 A2 1.92604 0.00010 -0.00063 -0.00679 -0.00729 1.91875 A3 1.89321 0.00012 0.00280 0.00299 0.00578 1.89899 A4 1.95299 0.00016 -0.00016 -0.00566 -0.00573 1.94726 A5 1.90745 -0.00008 -0.00066 0.00059 -0.00007 1.90737 A6 1.85313 -0.00009 -0.00026 -0.00087 -0.00115 1.85197 A7 1.96817 0.00016 0.00527 0.00500 0.00995 1.97812 A8 1.90568 0.00000 0.00082 -0.00267 -0.00179 1.90389 A9 1.88817 -0.00004 -0.00138 -0.00138 -0.00264 1.88553 A10 1.93177 0.00009 -0.00059 -0.00115 -0.00171 1.93007 A11 1.90810 -0.00022 -0.00357 0.00130 -0.00218 1.90592 A12 1.85820 -0.00001 -0.00085 -0.00145 -0.00238 1.85582 A13 1.96817 0.00016 0.00527 0.00500 0.00995 1.97812 A14 1.93177 0.00009 -0.00059 -0.00115 -0.00171 1.93006 A15 1.90810 -0.00022 -0.00357 0.00130 -0.00218 1.90592 A16 1.90568 0.00000 0.00082 -0.00267 -0.00179 1.90389 A17 1.88817 -0.00004 -0.00138 -0.00138 -0.00264 1.88553 A18 1.85820 -0.00001 -0.00085 -0.00145 -0.00238 1.85582 A19 1.92857 -0.00021 -0.00094 0.00961 0.00842 1.93699 A20 1.92604 0.00010 -0.00063 -0.00679 -0.00729 1.91875 A21 1.89321 0.00012 0.00280 0.00299 0.00578 1.89899 A22 1.95299 0.00016 -0.00016 -0.00566 -0.00573 1.94726 A23 1.90745 -0.00008 -0.00066 0.00059 -0.00007 1.90737 A24 1.85313 -0.00009 -0.00026 -0.00087 -0.00115 1.85198 A25 2.05918 0.00037 0.00380 0.00715 0.01050 2.06968 A26 2.09488 -0.00015 -0.00142 -0.00336 -0.00490 2.08998 A27 2.12869 -0.00022 -0.00193 -0.00312 -0.00517 2.12352 A28 2.05918 0.00037 0.00380 0.00715 0.01050 2.06968 A29 2.09488 -0.00015 -0.00142 -0.00336 -0.00490 2.08998 A30 2.12869 -0.00022 -0.00193 -0.00312 -0.00517 2.12352 D1 0.79517 -0.00048 -0.00918 -0.02409 -0.03330 0.76187 D2 2.95026 -0.00024 -0.00580 -0.02406 -0.02988 2.92038 D3 -1.31739 -0.00028 -0.00712 -0.02795 -0.03506 -1.35245 D4 2.96444 -0.00035 -0.01049 -0.02936 -0.03988 2.92456 D5 -1.16365 -0.00012 -0.00711 -0.02933 -0.03646 -1.20011 D6 0.85188 -0.00015 -0.00844 -0.03322 -0.04164 0.81025 D7 -1.29544 -0.00033 -0.00955 -0.03242 -0.04198 -1.33742 D8 0.85966 -0.00009 -0.00617 -0.03240 -0.03857 0.82109 D9 2.87519 -0.00013 -0.00750 -0.03628 -0.04375 2.83145 D10 -0.84130 0.00038 0.01032 0.02451 0.03492 -0.80637 D11 2.26923 0.00046 0.01924 0.04862 0.06792 2.33715 D12 -2.99504 0.00029 0.01193 0.03033 0.04233 -2.95271 D13 0.11549 0.00037 0.02085 0.05444 0.07532 0.19081 D14 1.24072 0.00035 0.01277 0.03443 0.04722 1.28794 D15 -1.93194 0.00043 0.02170 0.05854 0.08022 -1.85172 D16 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D17 2.14057 0.00019 0.00432 -0.00074 0.00356 2.14413 D18 -2.10115 0.00009 0.00072 -0.00241 -0.00164 -2.10279 D19 -2.14054 -0.00019 -0.00432 0.00075 -0.00356 -2.14410 D20 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D21 2.04148 -0.00010 -0.00361 -0.00166 -0.00520 2.03628 D22 2.10118 -0.00009 -0.00072 0.00241 0.00164 2.10282 D23 -2.04145 0.00010 0.00361 0.00167 0.00520 -2.03625 D24 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D25 -0.79518 0.00048 0.00918 0.02408 0.03329 -0.76189 D26 -2.96445 0.00035 0.01049 0.02935 0.03987 -2.92458 D27 1.29542 0.00033 0.00955 0.03242 0.04198 1.33740 D28 -2.95028 0.00024 0.00580 0.02406 0.02988 -2.92041 D29 1.16363 0.00012 0.00711 0.02933 0.03646 1.20009 D30 -0.85968 0.00009 0.00617 0.03239 0.03856 -0.82111 D31 1.31737 0.00028 0.00712 0.02795 0.03506 1.35243 D32 -0.85190 0.00015 0.00844 0.03321 0.04164 -0.81027 D33 -2.87521 0.00013 0.00750 0.03628 0.04374 -2.83147 D34 0.84130 -0.00038 -0.01032 -0.02451 -0.03492 0.80637 D35 -2.26923 -0.00046 -0.01924 -0.04862 -0.06792 -2.33715 D36 2.99504 -0.00029 -0.01193 -0.03033 -0.04233 2.95271 D37 -0.11549 -0.00037 -0.02085 -0.05444 -0.07532 -0.19081 D38 -1.24072 -0.00035 -0.01277 -0.03443 -0.04722 -1.28794 D39 1.93194 -0.00043 -0.02170 -0.05854 -0.08022 1.85173 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -3.10989 -0.00008 -0.00914 -0.02461 -0.03367 3.13962 D42 3.10989 0.00008 0.00914 0.02461 0.03367 -3.13962 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001043 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.115961 0.001800 NO RMS Displacement 0.031530 0.001200 NO Predicted change in Energy=-2.353412D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.690233 0.052702 -0.040379 2 6 0 -2.334062 0.666330 -0.468920 3 6 0 -2.334052 2.220780 -0.468928 4 6 0 -3.690208 2.834428 -0.040372 5 6 0 -4.841326 2.112510 -0.696534 6 6 0 -4.841336 0.774644 -0.696539 7 1 0 -3.704208 -1.018880 -0.268567 8 1 0 -1.543269 0.280790 0.185635 9 1 0 -1.543243 2.606316 0.185611 10 1 0 -3.704167 3.906012 -0.268551 11 1 0 -5.646740 2.683759 -1.153541 12 1 0 -5.646760 0.203411 -1.153549 13 1 0 -2.102218 2.581192 -1.477548 14 1 0 -2.102216 0.305906 -1.477533 15 1 0 -3.786556 0.133496 1.054379 16 1 0 -3.786526 2.753626 1.054385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548995 0.000000 3 C 2.592960 1.554450 0.000000 4 C 2.781725 2.592958 1.548994 0.000000 5 C 2.449155 2.903380 2.519910 1.508902 0.000000 6 C 1.508902 2.519914 2.903376 2.449155 1.337866 7 H 1.095698 2.181141 3.523190 3.860084 3.358839 8 H 2.170843 1.096557 2.194847 3.343874 3.874351 9 H 3.343887 2.194846 1.096557 2.170844 3.449547 10 H 3.860085 3.523191 2.181140 1.095698 2.166322 11 H 3.462587 3.938598 3.414227 2.256072 1.088059 12 H 2.256072 3.414232 3.938593 3.462586 2.121849 13 H 3.313684 2.176643 1.095882 2.156691 2.886582 14 H 2.156692 1.095882 2.176643 3.313694 3.372906 15 H 1.101953 2.171196 2.964285 2.915955 2.845124 16 H 2.915951 2.964273 2.171195 1.101953 2.142277 6 7 8 9 10 6 C 0.000000 7 H 2.166322 0.000000 8 H 3.449547 2.562245 0.000000 9 H 3.874355 4.244773 2.325526 0.000000 10 H 3.358839 4.924893 4.244762 2.562238 0.000000 11 H 2.121849 4.273891 4.940256 4.317176 2.459817 12 H 1.088059 2.459817 4.317180 4.940258 4.273891 13 H 3.372886 4.121714 2.893173 1.754760 2.404800 14 H 2.886597 2.404795 1.754760 2.893162 4.121728 15 H 2.142276 1.756399 2.410135 3.449935 3.998601 16 H 2.845124 3.998597 3.449905 2.410143 1.756399 11 12 13 14 15 11 H 0.000000 12 H 2.480348 0.000000 13 H 3.560777 4.280490 0.000000 14 H 4.280514 3.560795 2.275285 0.000000 15 H 3.852147 2.887939 3.903699 3.045867 0.000000 16 H 2.887943 3.852147 3.045868 3.903696 2.620130 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.390850 0.092599 0.356791 2 6 0 -0.777400 -1.216577 -0.199200 3 6 0 0.777050 -1.216797 -0.199208 4 6 0 1.390875 0.092196 0.356795 5 6 0 0.669122 1.300769 -0.186534 6 6 0 -0.668744 1.300962 -0.186538 7 1 0 -2.462428 0.128429 0.130978 8 1 0 -1.163056 -2.066166 0.376912 9 1 0 1.162470 -2.066505 0.376886 10 1 0 2.462465 0.127718 0.130990 11 1 0 1.240485 2.146038 -0.564603 12 1 0 -1.239862 2.146396 -0.564610 13 1 0 1.137443 -1.351380 -1.225347 14 1 0 -1.137842 -1.351075 -1.225333 15 1 0 -1.310058 0.084011 1.455745 16 1 0 1.310072 0.083624 1.455748 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6415460 4.5523930 2.6091635 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.3229081453 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.02D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise1 - product - opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707297 0.000846 -0.000846 -0.706915 Ang= 89.97 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=19629511. 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) = -234.639096471 A.U. after 10 cycles NFock= 10 Conv=0.42D-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 -0.000150515 -0.000468892 -0.000293946 2 6 0.000260308 -0.000184495 0.000129768 3 6 0.000260649 0.000184311 0.000130011 4 6 -0.000150512 0.000469071 -0.000294027 5 6 -0.000029072 -0.000974404 0.000375030 6 6 -0.000029054 0.000974324 0.000374999 7 1 -0.000027557 -0.000042325 -0.000045920 8 1 0.000016202 0.000030031 0.000005004 9 1 0.000016160 -0.000030023 0.000004996 10 1 -0.000027594 0.000042344 -0.000045896 11 1 -0.000036637 0.000017503 -0.000013778 12 1 -0.000036619 -0.000017501 -0.000013778 13 1 0.000033296 0.000018596 0.000028175 14 1 0.000033398 -0.000018586 0.000028244 15 1 -0.000066208 -0.000246813 -0.000184483 16 1 -0.000066245 0.000246858 -0.000184399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000974404 RMS 0.000262034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000530206 RMS 0.000155654 Search for a local minimum. Step number 3 out of a maximum of 99 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 DE= -2.93D-04 DEPred=-2.35D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-01 DXNew= 8.4853D-01 8.1240D-01 Trust test= 1.25D+00 RLast= 2.71D-01 DXMaxT set to 8.12D-01 ITU= 1 1 0 Eigenvalues --- 0.00064 0.00406 0.01008 0.01437 0.01703 Eigenvalues --- 0.03061 0.03248 0.03981 0.04182 0.04220 Eigenvalues --- 0.04393 0.05163 0.05785 0.06499 0.06675 Eigenvalues --- 0.07300 0.07697 0.07966 0.09772 0.10077 Eigenvalues --- 0.10159 0.11450 0.11619 0.18184 0.19566 Eigenvalues --- 0.19969 0.21108 0.24345 0.25561 0.27715 Eigenvalues --- 0.29477 0.32329 0.32575 0.32992 0.33353 Eigenvalues --- 0.33791 0.33946 0.34061 0.34278 0.35657 Eigenvalues --- 0.356861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.33573843D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45755 -0.45755 Iteration 1 RMS(Cart)= 0.01708342 RMS(Int)= 0.00015555 Iteration 2 RMS(Cart)= 0.00017931 RMS(Int)= 0.00006571 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006571 Iteration 1 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92718 0.00036 0.00069 -0.00003 0.00066 2.92783 R2 2.85141 0.00010 -0.00031 -0.00003 -0.00033 2.85108 R3 2.07057 0.00005 0.00023 0.00013 0.00036 2.07092 R4 2.08239 -0.00020 0.00012 -0.00050 -0.00038 2.08201 R5 2.93748 0.00050 -0.00121 0.00257 0.00134 2.93883 R6 2.07219 0.00000 -0.00004 -0.00007 -0.00011 2.07208 R7 2.07092 -0.00001 0.00005 -0.00004 0.00001 2.07093 R8 2.92717 0.00036 0.00069 -0.00003 0.00066 2.92783 R9 2.07219 0.00000 -0.00004 -0.00007 -0.00011 2.07208 R10 2.07092 -0.00001 0.00005 -0.00004 0.00001 2.07093 R11 2.85141 0.00010 -0.00031 -0.00003 -0.00033 2.85108 R12 2.07057 0.00005 0.00023 0.00013 0.00036 2.07092 R13 2.08239 -0.00020 0.00012 -0.00050 -0.00038 2.08201 R14 2.52820 -0.00053 0.00000 0.00000 0.00000 2.52820 R15 2.05613 0.00004 0.00008 0.00023 0.00031 2.05644 R16 2.05613 0.00004 0.00008 0.00023 0.00031 2.05644 A1 1.93699 -0.00012 0.00385 0.00102 0.00469 1.94168 A2 1.91875 0.00011 -0.00333 0.00129 -0.00196 1.91680 A3 1.89899 0.00007 0.00264 -0.00019 0.00246 1.90145 A4 1.94726 0.00013 -0.00262 0.00014 -0.00241 1.94485 A5 1.90737 -0.00010 -0.00003 -0.00082 -0.00086 1.90651 A6 1.85197 -0.00008 -0.00053 -0.00159 -0.00214 1.84984 A7 1.97812 0.00004 0.00455 0.00161 0.00593 1.98405 A8 1.90389 0.00000 -0.00082 -0.00001 -0.00077 1.90312 A9 1.88553 0.00000 -0.00121 0.00002 -0.00112 1.88441 A10 1.93007 0.00011 -0.00078 -0.00026 -0.00097 1.92910 A11 1.90592 -0.00015 -0.00100 -0.00149 -0.00244 1.90348 A12 1.85582 0.00000 -0.00109 0.00004 -0.00109 1.85473 A13 1.97812 0.00004 0.00455 0.00161 0.00593 1.98405 A14 1.93006 0.00011 -0.00078 -0.00026 -0.00097 1.92910 A15 1.90592 -0.00015 -0.00100 -0.00149 -0.00244 1.90348 A16 1.90389 0.00000 -0.00082 -0.00001 -0.00077 1.90312 A17 1.88553 0.00000 -0.00121 0.00002 -0.00112 1.88441 A18 1.85582 0.00000 -0.00109 0.00004 -0.00109 1.85473 A19 1.93699 -0.00012 0.00385 0.00102 0.00469 1.94168 A20 1.91875 0.00011 -0.00333 0.00129 -0.00196 1.91680 A21 1.89899 0.00007 0.00264 -0.00019 0.00246 1.90145 A22 1.94726 0.00013 -0.00262 0.00014 -0.00241 1.94485 A23 1.90737 -0.00010 -0.00003 -0.00082 -0.00086 1.90652 A24 1.85198 -0.00008 -0.00053 -0.00159 -0.00214 1.84984 A25 2.06968 0.00029 0.00480 0.00225 0.00681 2.07649 A26 2.08998 -0.00014 -0.00224 -0.00076 -0.00300 2.08698 A27 2.12352 -0.00015 -0.00237 -0.00147 -0.00384 2.11969 A28 2.06968 0.00029 0.00480 0.00225 0.00681 2.07649 A29 2.08998 -0.00014 -0.00224 -0.00076 -0.00300 2.08698 A30 2.12352 -0.00015 -0.00237 -0.00147 -0.00384 2.11969 D1 0.76187 -0.00035 -0.01523 -0.00601 -0.02127 0.74060 D2 2.92038 -0.00018 -0.01367 -0.00522 -0.01892 2.90146 D3 -1.35245 -0.00018 -0.01604 -0.00517 -0.02121 -1.37366 D4 2.92456 -0.00019 -0.01825 -0.00421 -0.02247 2.90209 D5 -1.20011 -0.00002 -0.01668 -0.00342 -0.02012 -1.22023 D6 0.81025 -0.00002 -0.01905 -0.00337 -0.02241 0.78783 D7 -1.33742 -0.00019 -0.01921 -0.00551 -0.02473 -1.36215 D8 0.82109 -0.00002 -0.01765 -0.00472 -0.02238 0.79871 D9 2.83145 -0.00002 -0.02002 -0.00467 -0.02466 2.80678 D10 -0.80637 0.00024 0.01598 0.00602 0.02205 -0.78432 D11 2.33715 0.00011 0.03108 -0.00396 0.02715 2.36431 D12 -2.95271 0.00009 0.01937 0.00352 0.02292 -2.92979 D13 0.19081 -0.00003 0.03447 -0.00646 0.02802 0.21884 D14 1.28794 0.00018 0.02161 0.00590 0.02750 1.31544 D15 -1.85172 0.00006 0.03670 -0.00408 0.03260 -1.81912 D16 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D17 2.14413 0.00011 0.00163 0.00096 0.00258 2.14671 D18 -2.10279 0.00008 -0.00075 -0.00004 -0.00075 -2.10354 D19 -2.14410 -0.00011 -0.00163 -0.00096 -0.00258 -2.14668 D20 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D21 2.03628 -0.00003 -0.00238 -0.00099 -0.00333 2.03295 D22 2.10282 -0.00008 0.00075 0.00003 0.00076 2.10357 D23 -2.03625 0.00003 0.00238 0.00099 0.00333 -2.03292 D24 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D25 -0.76189 0.00035 0.01523 0.00601 0.02128 -0.74062 D26 -2.92458 0.00019 0.01824 0.00421 0.02248 -2.90211 D27 1.33740 0.00019 0.01921 0.00551 0.02473 1.36213 D28 -2.92041 0.00018 0.01367 0.00523 0.01892 -2.90148 D29 1.20009 0.00002 0.01668 0.00342 0.02012 1.22021 D30 -0.82111 0.00002 0.01764 0.00472 0.02238 -0.79874 D31 1.35243 0.00018 0.01604 0.00518 0.02121 1.37364 D32 -0.81027 0.00002 0.01905 0.00337 0.02241 -0.78785 D33 -2.83147 0.00002 0.02002 0.00467 0.02466 -2.80680 D34 0.80637 -0.00024 -0.01598 -0.00602 -0.02206 0.78432 D35 -2.33715 -0.00011 -0.03108 0.00396 -0.02715 -2.36430 D36 2.95271 -0.00009 -0.01937 -0.00352 -0.02293 2.92979 D37 -0.19081 0.00003 -0.03446 0.00646 -0.02802 -0.21883 D38 -1.28794 -0.00018 -0.02160 -0.00590 -0.02750 -1.31544 D39 1.85173 -0.00006 -0.03670 0.00408 -0.03260 1.81912 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.13962 0.00012 -0.01541 0.01018 -0.00520 3.13443 D42 -3.13962 -0.00012 0.01541 -0.01018 0.00520 -3.13443 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000543 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.067428 0.001800 NO RMS Displacement 0.017057 0.001200 NO Predicted change in Energy=-4.460940D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.689193 0.043781 -0.049641 2 6 0 -2.332096 0.665975 -0.463914 3 6 0 -2.332085 2.221135 -0.463921 4 6 0 -3.689169 2.843350 -0.049633 5 6 0 -4.843778 2.112510 -0.689165 6 6 0 -4.843789 0.774644 -0.689170 7 1 0 -3.701467 -1.022679 -0.301592 8 1 0 -1.545798 0.281449 0.196530 9 1 0 -1.545772 2.605656 0.196506 10 1 0 -3.701426 3.909811 -0.301577 11 1 0 -5.659086 2.680288 -1.133156 12 1 0 -5.659106 0.206883 -1.133166 13 1 0 -2.089428 2.579021 -1.470897 14 1 0 -2.089425 0.308077 -1.470883 15 1 0 -3.787767 0.097817 1.046361 16 1 0 -3.787737 2.789307 1.046368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549342 0.000000 3 C 2.598892 1.555160 0.000000 4 C 2.799569 2.598892 1.549342 0.000000 5 C 2.453915 2.907189 2.524111 1.508725 0.000000 6 C 1.508725 2.524114 2.907185 2.453915 1.337866 7 H 1.095886 2.180155 3.524753 3.874250 3.359240 8 H 2.170536 1.096499 2.194726 3.349324 3.874779 9 H 3.349336 2.194727 1.096499 2.170538 3.450283 10 H 3.874250 3.524754 2.180155 1.095886 2.164598 11 H 3.464918 3.946417 3.424563 2.254149 1.088222 12 H 2.254149 3.424567 3.946412 3.464918 2.119743 13 H 3.317629 2.175465 1.095886 2.156161 2.900894 14 H 2.156164 1.095886 2.175465 3.317641 3.384305 15 H 1.101751 2.173180 2.984701 2.957850 2.861153 16 H 2.957848 2.984692 2.173181 1.101751 2.141343 6 7 8 9 10 6 C 0.000000 7 H 2.164598 0.000000 8 H 3.450282 2.568226 0.000000 9 H 3.874783 4.249699 2.324207 0.000000 10 H 3.359240 4.932490 4.249689 2.568220 0.000000 11 H 2.119743 4.270332 4.943848 4.323532 2.456763 12 H 1.088222 2.456763 4.323535 4.943851 4.270332 13 H 3.384284 4.115603 2.890447 1.753998 2.395172 14 H 2.900910 2.395169 1.753997 2.890436 4.115618 15 H 2.141342 1.754974 2.404653 3.469589 4.044217 16 H 2.861155 4.044215 3.469563 2.404662 1.754975 11 12 13 14 15 11 H 0.000000 12 H 2.473405 0.000000 13 H 3.587030 4.299268 0.000000 14 H 4.299293 3.587048 2.270944 0.000000 15 H 3.862808 2.874742 3.921392 3.043861 0.000000 16 H 2.874745 3.862811 3.043863 3.921393 2.691491 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.399778 0.093164 0.346643 2 6 0 -0.777674 -1.219229 -0.192866 3 6 0 0.777486 -1.219346 -0.192875 4 6 0 1.399791 0.092948 0.346647 5 6 0 0.669034 1.302411 -0.181978 6 6 0 -0.668832 1.302513 -0.181981 7 1 0 -2.466235 0.129046 0.096948 8 1 0 -1.162257 -2.063880 0.391061 9 1 0 1.161950 -2.064063 0.391035 10 1 0 2.466255 0.128666 0.096957 11 1 0 1.236870 2.155666 -0.547688 12 1 0 -1.236535 2.155856 -0.547695 13 1 0 1.135362 -1.366686 -1.218147 14 1 0 -1.135582 -1.366535 -1.218132 15 1 0 -1.345742 0.088690 1.447059 16 1 0 1.345749 0.088476 1.447063 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6236952 4.5517681 2.5929219 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.0676261733 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.04D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise1 - product - opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000686 0.000000 -0.000034 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629511. 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) = -234.639149918 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015277 -0.000150165 -0.000147220 2 6 0.000056110 -0.000039118 0.000068048 3 6 0.000055948 0.000039219 0.000068019 4 6 -0.000015140 0.000150075 -0.000147163 5 6 -0.000065327 -0.001096126 0.000146293 6 6 -0.000065272 0.001096069 0.000146327 7 1 -0.000016031 -0.000004552 -0.000011814 8 1 0.000004049 0.000011282 0.000005837 9 1 0.000004052 -0.000011286 0.000005823 10 1 -0.000016019 0.000004578 -0.000011831 11 1 0.000038910 0.000023971 -0.000025879 12 1 0.000038931 -0.000023920 -0.000025862 13 1 -0.000006500 -0.000002026 0.000007063 14 1 -0.000006555 0.000002027 0.000007058 15 1 0.000004053 -0.000032486 -0.000042332 16 1 0.000004069 0.000032458 -0.000042367 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096126 RMS 0.000231584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000902515 RMS 0.000105258 Search for a local minimum. Step number 4 out of a maximum of 99 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= -5.34D-05 DEPred=-4.46D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 1.3663D+00 4.0143D-01 Trust test= 1.20D+00 RLast= 1.34D-01 DXMaxT set to 8.12D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00064 0.00342 0.01008 0.01428 0.01703 Eigenvalues --- 0.03061 0.03212 0.03981 0.04177 0.04182 Eigenvalues --- 0.04385 0.05162 0.05671 0.06497 0.06673 Eigenvalues --- 0.07299 0.07694 0.07965 0.09770 0.10076 Eigenvalues --- 0.10156 0.11457 0.11610 0.18178 0.19530 Eigenvalues --- 0.19955 0.21106 0.24336 0.25495 0.27696 Eigenvalues --- 0.29440 0.32329 0.32568 0.32992 0.33353 Eigenvalues --- 0.33791 0.33946 0.34061 0.34278 0.35659 Eigenvalues --- 0.356861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.55166786D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41088 -0.47477 0.06389 Iteration 1 RMS(Cart)= 0.00509198 RMS(Int)= 0.00001450 Iteration 2 RMS(Cart)= 0.00001644 RMS(Int)= 0.00000694 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000694 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92783 0.00003 0.00017 -0.00003 0.00015 2.92798 R2 2.85108 0.00005 -0.00009 0.00000 -0.00010 2.85098 R3 2.07092 0.00001 0.00011 -0.00004 0.00007 2.07099 R4 2.08201 -0.00004 -0.00017 0.00007 -0.00011 2.08190 R5 2.93883 0.00004 0.00072 -0.00036 0.00036 2.93919 R6 2.07208 0.00000 -0.00004 0.00000 -0.00004 2.07205 R7 2.07093 -0.00001 0.00000 -0.00001 -0.00001 2.07091 R8 2.92783 0.00003 0.00017 -0.00003 0.00015 2.92798 R9 2.07208 0.00000 -0.00004 0.00000 -0.00004 2.07205 R10 2.07093 -0.00001 0.00000 -0.00001 -0.00001 2.07091 R11 2.85108 0.00005 -0.00009 0.00000 -0.00010 2.85098 R12 2.07092 0.00001 0.00011 -0.00004 0.00007 2.07099 R13 2.08201 -0.00004 -0.00017 0.00006 -0.00011 2.08190 R14 2.52820 -0.00090 0.00000 0.00000 0.00000 2.52820 R15 2.05644 -0.00001 0.00012 -0.00008 0.00004 2.05648 R16 2.05644 -0.00001 0.00012 -0.00008 0.00004 2.05648 A1 1.94168 -0.00001 0.00139 0.00012 0.00149 1.94317 A2 1.91680 0.00001 -0.00034 -0.00003 -0.00036 1.91644 A3 1.90145 0.00000 0.00064 -0.00033 0.00032 1.90177 A4 1.94485 0.00004 -0.00062 -0.00017 -0.00078 1.94407 A5 1.90651 -0.00004 -0.00035 0.00012 -0.00022 1.90629 A6 1.84984 -0.00001 -0.00080 0.00029 -0.00052 1.84932 A7 1.98405 -0.00005 0.00180 0.00007 0.00186 1.98591 A8 1.90312 0.00002 -0.00020 0.00000 -0.00020 1.90292 A9 1.88441 0.00001 -0.00029 -0.00012 -0.00040 1.88401 A10 1.92910 0.00006 -0.00029 -0.00001 -0.00030 1.92880 A11 1.90348 -0.00004 -0.00086 -0.00001 -0.00087 1.90261 A12 1.85473 0.00000 -0.00030 0.00007 -0.00023 1.85450 A13 1.98405 -0.00005 0.00180 0.00007 0.00186 1.98591 A14 1.92910 0.00006 -0.00029 -0.00001 -0.00030 1.92880 A15 1.90348 -0.00004 -0.00086 0.00000 -0.00087 1.90261 A16 1.90312 0.00002 -0.00020 0.00000 -0.00020 1.90292 A17 1.88441 0.00001 -0.00029 -0.00012 -0.00040 1.88401 A18 1.85473 0.00000 -0.00030 0.00007 -0.00023 1.85450 A19 1.94168 -0.00001 0.00139 0.00012 0.00149 1.94317 A20 1.91680 0.00001 -0.00034 -0.00003 -0.00036 1.91644 A21 1.90145 0.00000 0.00064 -0.00033 0.00032 1.90177 A22 1.94485 0.00004 -0.00062 -0.00017 -0.00078 1.94407 A23 1.90652 -0.00004 -0.00035 0.00012 -0.00022 1.90629 A24 1.84984 -0.00001 -0.00081 0.00029 -0.00052 1.84932 A25 2.07649 0.00013 0.00213 -0.00001 0.00211 2.07860 A26 2.08698 -0.00010 -0.00092 -0.00042 -0.00131 2.08567 A27 2.11969 -0.00003 -0.00125 0.00043 -0.00079 2.11889 A28 2.07649 0.00013 0.00213 -0.00001 0.00211 2.07860 A29 2.08698 -0.00010 -0.00092 -0.00042 -0.00131 2.08567 A30 2.11969 -0.00003 -0.00125 0.00043 -0.00080 2.11889 D1 0.74060 -0.00012 -0.00661 -0.00019 -0.00681 0.73379 D2 2.90146 -0.00007 -0.00587 -0.00016 -0.00603 2.89543 D3 -1.37366 -0.00005 -0.00648 -0.00014 -0.00662 -1.38028 D4 2.90209 -0.00007 -0.00669 -0.00034 -0.00703 2.89506 D5 -1.22023 -0.00001 -0.00594 -0.00031 -0.00625 -1.22648 D6 0.78783 0.00000 -0.00655 -0.00029 -0.00684 0.78100 D7 -1.36215 -0.00007 -0.00748 -0.00019 -0.00767 -1.36982 D8 0.79871 -0.00001 -0.00673 -0.00017 -0.00689 0.79182 D9 2.80678 0.00000 -0.00734 -0.00014 -0.00748 2.79930 D10 -0.78432 0.00004 0.00683 0.00024 0.00707 -0.77724 D11 2.36431 0.00001 0.00682 -0.00014 0.00668 2.37098 D12 -2.92979 0.00000 0.00671 0.00031 0.00703 -2.92276 D13 0.21884 -0.00003 0.00670 -0.00007 0.00663 0.22547 D14 1.31544 0.00001 0.00828 -0.00002 0.00826 1.32370 D15 -1.81912 -0.00002 0.00827 -0.00040 0.00787 -1.81125 D16 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D17 2.14671 0.00004 0.00083 0.00004 0.00087 2.14758 D18 -2.10354 0.00004 -0.00021 0.00011 -0.00009 -2.10363 D19 -2.14668 -0.00004 -0.00083 -0.00003 -0.00086 -2.14754 D20 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D21 2.03295 0.00001 -0.00104 0.00008 -0.00095 2.03200 D22 2.10357 -0.00004 0.00021 -0.00011 0.00009 2.10367 D23 -2.03292 -0.00001 0.00104 -0.00008 0.00096 -2.03196 D24 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D25 -0.74062 0.00012 0.00662 0.00018 0.00680 -0.73381 D26 -2.90211 0.00007 0.00669 0.00034 0.00702 -2.89508 D27 1.36213 0.00007 0.00748 0.00019 0.00767 1.36980 D28 -2.90148 0.00007 0.00587 0.00016 0.00603 -2.89545 D29 1.22021 0.00001 0.00594 0.00031 0.00625 1.22646 D30 -0.79874 0.00001 0.00673 0.00016 0.00689 -0.79184 D31 1.37364 0.00005 0.00648 0.00014 0.00661 1.38025 D32 -0.78785 0.00000 0.00655 0.00029 0.00684 -0.78102 D33 -2.80680 0.00000 0.00734 0.00014 0.00748 -2.79933 D34 0.78432 -0.00004 -0.00683 -0.00023 -0.00707 0.77725 D35 -2.36430 -0.00001 -0.00682 0.00014 -0.00668 -2.37098 D36 2.92979 0.00000 -0.00672 -0.00031 -0.00703 2.92276 D37 -0.21883 0.00003 -0.00670 0.00007 -0.00663 -0.22547 D38 -1.31544 -0.00001 -0.00828 0.00002 -0.00826 -1.32370 D39 1.81912 0.00002 -0.00827 0.00040 -0.00787 1.81126 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.13443 0.00003 0.00002 0.00038 0.00040 3.13483 D42 -3.13443 -0.00003 -0.00002 -0.00038 -0.00040 -3.13483 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.020491 0.001800 NO RMS Displacement 0.005090 0.001200 NO Predicted change in Energy=-2.963310D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.688939 0.041022 -0.052396 2 6 0 -2.331664 0.665879 -0.462346 3 6 0 -2.331654 2.221231 -0.462354 4 6 0 -3.688914 2.846108 -0.052388 5 6 0 -4.844764 2.112510 -0.686376 6 6 0 -4.844775 0.774644 -0.686381 7 1 0 -3.700916 -1.023731 -0.311636 8 1 0 -1.546674 0.281668 0.199801 9 1 0 -1.546647 2.605439 0.199774 10 1 0 -3.700875 3.910863 -0.311619 11 1 0 -5.662135 2.679560 -1.127543 12 1 0 -5.662155 0.207611 -1.127553 13 1 0 -2.085862 2.578217 -1.468883 14 1 0 -2.085857 0.308880 -1.468866 15 1 0 -3.787661 0.086973 1.043903 16 1 0 -3.787630 2.800149 1.043911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549420 0.000000 3 C 2.600692 1.555351 0.000000 4 C 2.805086 2.600690 1.549419 0.000000 5 C 2.455387 2.908368 2.525417 1.508674 0.000000 6 C 1.508673 2.525421 2.908364 2.455387 1.337866 7 H 1.095923 2.179988 3.525248 3.878531 3.359289 8 H 2.170441 1.096479 2.194663 3.350992 3.874880 9 H 3.351006 2.194663 1.096479 2.170442 3.450481 10 H 3.878532 3.525249 2.179988 1.095923 2.164024 11 H 3.465736 3.948346 3.427047 2.253286 1.088241 12 H 2.253286 3.427052 3.948340 3.465736 2.119293 13 H 3.318682 2.174987 1.095880 2.155922 2.905296 14 H 2.155924 1.095880 2.174987 3.318694 3.387764 15 H 1.101694 2.173441 2.990623 2.970594 2.866030 16 H 2.970591 2.990611 2.173442 1.101694 2.141091 6 7 8 9 10 6 C 0.000000 7 H 2.164024 0.000000 8 H 3.450481 2.570290 0.000000 9 H 3.874885 4.251270 2.323772 0.000000 10 H 3.359289 4.934594 4.251258 2.570283 0.000000 11 H 2.119293 4.269244 4.944568 4.324871 2.455276 12 H 1.088241 2.455277 4.324875 4.944571 4.269244 13 H 3.387741 4.113593 2.889527 1.753827 2.392378 14 H 2.905314 2.392373 1.753827 2.889515 4.113610 15 H 2.141089 1.754615 2.402590 3.475252 4.057969 16 H 2.866031 4.057965 3.475220 2.402600 1.754615 11 12 13 14 15 11 H 0.000000 12 H 2.471948 0.000000 13 H 3.593955 4.304202 0.000000 14 H 4.304230 3.593976 2.269337 0.000000 15 H 3.866566 2.871150 3.926386 3.042925 0.000000 16 H 2.871153 3.866568 3.042927 3.926386 2.713176 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.402539 0.093310 0.343466 2 6 0 -0.777736 -1.219977 -0.190949 3 6 0 0.777615 -1.220051 -0.190959 4 6 0 1.402547 0.093169 0.343470 5 6 0 0.668998 1.303007 -0.180261 6 6 0 -0.668867 1.303073 -0.180265 7 1 0 -2.467291 0.129391 0.086464 8 1 0 -1.161982 -2.063136 0.395315 9 1 0 1.161789 -2.063256 0.395285 10 1 0 2.467304 0.129145 0.086476 11 1 0 1.236083 2.157844 -0.543491 12 1 0 -1.235865 2.157967 -0.543499 13 1 0 1.134595 -1.371173 -1.215985 14 1 0 -1.134742 -1.371086 -1.215969 15 1 0 -1.356588 0.089634 1.444195 16 1 0 1.356588 0.089491 1.444199 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6181398 4.5518350 2.5880433 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.9926113908 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.05D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise1 - product - opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000190 0.000000 -0.000014 Ang= 0.02 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=19629511. 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) = -234.639153267 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004048 -0.000003535 -0.000009258 2 6 0.000001580 -0.000005183 0.000005240 3 6 0.000001636 0.000005136 0.000005185 4 6 0.000003993 0.000003573 -0.000009243 5 6 -0.000005876 -0.001112018 0.000004665 6 6 -0.000005864 0.001112022 0.000004691 7 1 -0.000001291 0.000001187 -0.000001182 8 1 0.000000222 0.000001196 0.000000962 9 1 0.000000221 -0.000001201 0.000000965 10 1 -0.000001288 -0.000001190 -0.000001173 11 1 0.000001666 -0.000000880 -0.000001747 12 1 0.000001659 0.000000876 -0.000001753 13 1 -0.000000210 0.000000503 0.000000908 14 1 -0.000000196 -0.000000490 0.000000909 15 1 -0.000000150 0.000000960 0.000000410 16 1 -0.000000149 -0.000000956 0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.001112022 RMS 0.000227012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001037220 RMS 0.000113825 Search for a local minimum. Step number 5 out of a maximum of 99 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= -3.35D-06 DEPred=-2.96D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.90D-02 DXNew= 1.3663D+00 1.1685D-01 Trust test= 1.13D+00 RLast= 3.90D-02 DXMaxT set to 8.12D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00064 0.00314 0.01008 0.01390 0.01703 Eigenvalues --- 0.03060 0.03188 0.03981 0.04139 0.04182 Eigenvalues --- 0.04379 0.05162 0.05584 0.06494 0.06673 Eigenvalues --- 0.07299 0.07694 0.07965 0.09767 0.10075 Eigenvalues --- 0.10143 0.11453 0.11611 0.18175 0.19546 Eigenvalues --- 0.19949 0.21106 0.24331 0.25459 0.27689 Eigenvalues --- 0.29422 0.32329 0.32564 0.32992 0.33353 Eigenvalues --- 0.33791 0.33946 0.34061 0.34278 0.35659 Eigenvalues --- 0.356861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.71764670D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03832 -0.04074 0.00261 -0.00020 Iteration 1 RMS(Cart)= 0.00016401 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92798 -0.00003 0.00000 -0.00001 -0.00001 2.92797 R2 2.85098 0.00004 0.00000 0.00001 0.00000 2.85098 R3 2.07099 0.00000 0.00000 0.00000 0.00000 2.07099 R4 2.08190 0.00000 0.00000 0.00001 0.00000 2.08190 R5 2.93919 -0.00007 0.00001 0.00001 0.00002 2.93921 R6 2.07205 0.00000 0.00000 0.00000 0.00000 2.07204 R7 2.07091 0.00000 0.00000 0.00000 0.00000 2.07091 R8 2.92798 -0.00003 0.00000 -0.00001 -0.00001 2.92797 R9 2.07205 0.00000 0.00000 0.00000 0.00000 2.07204 R10 2.07091 0.00000 0.00000 0.00000 0.00000 2.07091 R11 2.85098 0.00004 0.00000 0.00001 0.00000 2.85098 R12 2.07099 0.00000 0.00000 0.00000 0.00000 2.07099 R13 2.08190 0.00000 0.00000 0.00001 0.00000 2.08190 R14 2.52820 -0.00104 0.00000 0.00000 0.00000 2.52820 R15 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R16 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 A1 1.94317 0.00001 0.00005 0.00003 0.00008 1.94325 A2 1.91644 -0.00002 -0.00001 0.00001 0.00000 1.91643 A3 1.90177 0.00002 0.00001 -0.00001 -0.00001 1.90176 A4 1.94407 0.00002 -0.00003 -0.00001 -0.00004 1.94403 A5 1.90629 -0.00002 -0.00001 -0.00002 -0.00003 1.90626 A6 1.84932 0.00000 -0.00001 0.00001 -0.00001 1.84931 A7 1.98591 -0.00009 0.00006 -0.00001 0.00005 1.98596 A8 1.90292 0.00003 -0.00001 0.00000 0.00000 1.90291 A9 1.88401 0.00003 -0.00001 0.00000 -0.00001 1.88400 A10 1.92880 0.00005 -0.00001 -0.00001 -0.00002 1.92878 A11 1.90261 0.00001 -0.00003 0.00001 -0.00002 1.90259 A12 1.85450 -0.00001 -0.00001 0.00000 0.00000 1.85449 A13 1.98591 -0.00009 0.00006 -0.00001 0.00005 1.98596 A14 1.92880 0.00005 -0.00001 -0.00001 -0.00002 1.92878 A15 1.90261 0.00001 -0.00003 0.00001 -0.00002 1.90259 A16 1.90292 0.00003 -0.00001 0.00000 0.00000 1.90292 A17 1.88401 0.00003 -0.00001 0.00000 -0.00001 1.88400 A18 1.85450 -0.00001 -0.00001 0.00000 0.00000 1.85449 A19 1.94317 0.00001 0.00005 0.00003 0.00008 1.94324 A20 1.91644 -0.00002 -0.00001 0.00001 0.00000 1.91643 A21 1.90177 0.00002 0.00001 -0.00001 -0.00001 1.90176 A22 1.94407 0.00002 -0.00003 -0.00001 -0.00004 1.94403 A23 1.90629 -0.00002 -0.00001 -0.00002 -0.00003 1.90627 A24 1.84932 0.00000 -0.00001 0.00001 -0.00001 1.84931 A25 2.07860 0.00008 0.00007 -0.00001 0.00006 2.07866 A26 2.08567 -0.00004 -0.00004 0.00002 -0.00003 2.08564 A27 2.11889 -0.00004 -0.00002 -0.00001 -0.00003 2.11886 A28 2.07860 0.00008 0.00007 -0.00001 0.00006 2.07866 A29 2.08567 -0.00004 -0.00004 0.00002 -0.00003 2.08564 A30 2.11889 -0.00004 -0.00002 -0.00001 -0.00003 2.11886 D1 0.73379 -0.00004 -0.00022 -0.00001 -0.00023 0.73356 D2 2.89543 -0.00002 -0.00019 -0.00002 -0.00021 2.89522 D3 -1.38028 -0.00001 -0.00021 -0.00002 -0.00023 -1.38050 D4 2.89506 -0.00003 -0.00022 0.00000 -0.00022 2.89484 D5 -1.22648 -0.00001 -0.00020 -0.00001 -0.00021 -1.22669 D6 0.78100 0.00000 -0.00022 -0.00001 -0.00022 0.78077 D7 -1.36982 -0.00003 -0.00024 0.00000 -0.00024 -1.37006 D8 0.79182 -0.00001 -0.00022 -0.00001 -0.00023 0.79159 D9 2.79930 0.00000 -0.00024 0.00000 -0.00024 2.79906 D10 -0.77724 -0.00004 0.00022 0.00001 0.00024 -0.77701 D11 2.37098 -0.00002 0.00020 0.00002 0.00022 2.37121 D12 -2.92276 -0.00003 0.00022 -0.00001 0.00021 -2.92254 D13 0.22547 -0.00001 0.00020 0.00000 0.00020 0.22567 D14 1.32370 -0.00003 0.00026 0.00000 0.00026 1.32396 D15 -1.81125 0.00000 0.00024 0.00001 0.00025 -1.81101 D16 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D17 2.14758 0.00001 0.00003 0.00000 0.00002 2.14760 D18 -2.10363 0.00002 0.00000 0.00000 0.00000 -2.10363 D19 -2.14754 -0.00001 -0.00003 0.00001 -0.00002 -2.14756 D20 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D21 2.03200 0.00001 -0.00003 0.00000 -0.00003 2.03197 D22 2.10367 -0.00002 0.00000 0.00001 0.00001 2.10367 D23 -2.03196 -0.00001 0.00003 0.00000 0.00003 -2.03193 D24 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D25 -0.73381 0.00004 0.00022 0.00001 0.00022 -0.73359 D26 -2.89508 0.00003 0.00022 0.00000 0.00022 -2.89486 D27 1.36980 0.00003 0.00024 -0.00001 0.00024 1.37003 D28 -2.89545 0.00002 0.00019 0.00002 0.00021 -2.89524 D29 1.22646 0.00001 0.00020 0.00001 0.00021 1.22667 D30 -0.79184 0.00001 0.00022 0.00001 0.00022 -0.79162 D31 1.38025 0.00001 0.00021 0.00001 0.00022 1.38047 D32 -0.78102 0.00000 0.00022 0.00000 0.00022 -0.78080 D33 -2.79933 0.00000 0.00024 0.00000 0.00023 -2.79909 D34 0.77725 0.00004 -0.00022 -0.00001 -0.00024 0.77701 D35 -2.37098 0.00002 -0.00020 -0.00002 -0.00022 -2.37120 D36 2.92276 0.00003 -0.00022 0.00001 -0.00021 2.92254 D37 -0.22547 0.00001 -0.00020 0.00000 -0.00020 -0.22567 D38 -1.32370 0.00003 -0.00026 0.00000 -0.00026 -1.32396 D39 1.81126 0.00000 -0.00024 -0.00001 -0.00025 1.81101 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.13483 -0.00002 0.00002 -0.00001 0.00001 3.13484 D42 -3.13483 0.00002 -0.00002 0.00001 -0.00001 -3.13484 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000618 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-3.313273D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5494 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5087 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0959 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1017 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5554 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0965 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0959 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5494 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0965 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0959 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5087 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0959 -DE/DX = 0.0 ! ! R13 R(4,16) 1.1017 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3379 -DE/DX = -0.001 ! ! R15 R(5,11) 1.0882 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0882 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.3356 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.8039 -DE/DX = 0.0 ! ! A3 A(2,1,15) 108.9634 -DE/DX = 0.0 ! ! A4 A(6,1,7) 111.3868 -DE/DX = 0.0 ! ! A5 A(6,1,15) 109.2223 -DE/DX = 0.0 ! ! A6 A(7,1,15) 105.9581 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.7841 -DE/DX = -0.0001 ! ! A8 A(1,2,8) 109.029 -DE/DX = 0.0 ! ! A9 A(1,2,14) 107.9458 -DE/DX = 0.0 ! ! A10 A(3,2,8) 110.512 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.0116 -DE/DX = 0.0 ! ! A12 A(8,2,14) 106.2549 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.7841 -DE/DX = -0.0001 ! ! A14 A(2,3,9) 110.512 -DE/DX = 0.0 ! ! A15 A(2,3,13) 109.0116 -DE/DX = 0.0 ! ! A16 A(4,3,9) 109.0291 -DE/DX = 0.0 ! ! A17 A(4,3,13) 107.9457 -DE/DX = 0.0 ! ! A18 A(9,3,13) 106.255 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.3354 -DE/DX = 0.0 ! ! A20 A(3,4,10) 109.8039 -DE/DX = 0.0 ! ! A21 A(3,4,16) 108.9635 -DE/DX = 0.0 ! ! A22 A(5,4,10) 111.3868 -DE/DX = 0.0 ! ! A23 A(5,4,16) 109.2224 -DE/DX = 0.0 ! ! A24 A(10,4,16) 105.9581 -DE/DX = 0.0 ! ! A25 A(4,5,6) 119.0952 -DE/DX = 0.0001 ! ! A26 A(4,5,11) 119.5002 -DE/DX = 0.0 ! ! A27 A(6,5,11) 121.4035 -DE/DX = 0.0 ! ! A28 A(1,6,5) 119.0952 -DE/DX = 0.0001 ! ! A29 A(1,6,12) 119.5002 -DE/DX = 0.0 ! ! A30 A(5,6,12) 121.4035 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 42.0431 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 165.8959 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -79.084 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 165.8748 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -70.2723 -DE/DX = 0.0 ! ! D6 D(7,1,2,14) 44.7478 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -78.4849 -DE/DX = 0.0 ! ! D8 D(15,1,2,8) 45.368 -DE/DX = 0.0 ! ! D9 D(15,1,2,14) 160.3881 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -44.5328 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 135.8474 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -167.4617 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 12.9184 -DE/DX = 0.0 ! ! D14 D(15,1,6,5) 75.8426 -DE/DX = 0.0 ! ! D15 D(15,1,6,12) -103.7772 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.0009 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 123.047 -DE/DX = 0.0 ! ! D18 D(1,2,3,13) -120.5291 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -123.045 -DE/DX = 0.0 ! ! D20 D(8,2,3,9) 0.0011 -DE/DX = 0.0 ! ! D21 D(8,2,3,13) 116.425 -DE/DX = 0.0 ! ! D22 D(14,2,3,4) 120.5312 -DE/DX = 0.0 ! ! D23 D(14,2,3,9) -116.4228 -DE/DX = 0.0 ! ! D24 D(14,2,3,13) 0.0011 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -42.0444 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -165.876 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) 78.4836 -DE/DX = 0.0 ! ! D28 D(9,3,4,5) -165.8973 -DE/DX = 0.0 ! ! D29 D(9,3,4,10) 70.2711 -DE/DX = 0.0 ! ! D30 D(9,3,4,16) -45.3694 -DE/DX = 0.0 ! ! D31 D(13,3,4,5) 79.0825 -DE/DX = 0.0 ! ! D32 D(13,3,4,10) -44.7491 -DE/DX = 0.0 ! ! D33 D(13,3,4,16) -160.3895 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 44.5329 -DE/DX = 0.0 ! ! D35 D(3,4,5,11) -135.847 -DE/DX = 0.0 ! ! D36 D(10,4,5,6) 167.4617 -DE/DX = 0.0 ! ! D37 D(10,4,5,11) -12.9182 -DE/DX = 0.0 ! ! D38 D(16,4,5,6) -75.8425 -DE/DX = 0.0 ! ! D39 D(16,4,5,11) 103.7775 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) 0.0002 -DE/DX = 0.0 ! ! D41 D(4,5,6,12) 179.6125 -DE/DX = 0.0 ! ! D42 D(11,5,6,1) -179.6124 -DE/DX = 0.0 ! ! D43 D(11,5,6,12) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.688939 0.041022 -0.052396 2 6 0 -2.331664 0.665879 -0.462346 3 6 0 -2.331654 2.221231 -0.462354 4 6 0 -3.688914 2.846108 -0.052388 5 6 0 -4.844764 2.112510 -0.686376 6 6 0 -4.844775 0.774644 -0.686381 7 1 0 -3.700916 -1.023731 -0.311636 8 1 0 -1.546674 0.281668 0.199801 9 1 0 -1.546647 2.605439 0.199774 10 1 0 -3.700875 3.910863 -0.311619 11 1 0 -5.662135 2.679560 -1.127543 12 1 0 -5.662155 0.207611 -1.127553 13 1 0 -2.085862 2.578217 -1.468883 14 1 0 -2.085857 0.308880 -1.468866 15 1 0 -3.787661 0.086973 1.043903 16 1 0 -3.787630 2.800149 1.043911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549420 0.000000 3 C 2.600692 1.555351 0.000000 4 C 2.805086 2.600690 1.549419 0.000000 5 C 2.455387 2.908368 2.525417 1.508674 0.000000 6 C 1.508673 2.525421 2.908364 2.455387 1.337866 7 H 1.095923 2.179988 3.525248 3.878531 3.359289 8 H 2.170441 1.096479 2.194663 3.350992 3.874880 9 H 3.351006 2.194663 1.096479 2.170442 3.450481 10 H 3.878532 3.525249 2.179988 1.095923 2.164024 11 H 3.465736 3.948346 3.427047 2.253286 1.088241 12 H 2.253286 3.427052 3.948340 3.465736 2.119293 13 H 3.318682 2.174987 1.095880 2.155922 2.905296 14 H 2.155924 1.095880 2.174987 3.318694 3.387764 15 H 1.101694 2.173441 2.990623 2.970594 2.866030 16 H 2.970591 2.990611 2.173442 1.101694 2.141091 6 7 8 9 10 6 C 0.000000 7 H 2.164024 0.000000 8 H 3.450481 2.570290 0.000000 9 H 3.874885 4.251270 2.323772 0.000000 10 H 3.359289 4.934594 4.251258 2.570283 0.000000 11 H 2.119293 4.269244 4.944568 4.324871 2.455276 12 H 1.088241 2.455277 4.324875 4.944571 4.269244 13 H 3.387741 4.113593 2.889527 1.753827 2.392378 14 H 2.905314 2.392373 1.753827 2.889515 4.113610 15 H 2.141089 1.754615 2.402590 3.475252 4.057969 16 H 2.866031 4.057965 3.475220 2.402600 1.754615 11 12 13 14 15 11 H 0.000000 12 H 2.471948 0.000000 13 H 3.593955 4.304202 0.000000 14 H 4.304230 3.593976 2.269337 0.000000 15 H 3.866566 2.871150 3.926386 3.042925 0.000000 16 H 2.871153 3.866568 3.042927 3.926386 2.713176 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.402539 0.093310 0.343466 2 6 0 -0.777736 -1.219977 -0.190949 3 6 0 0.777615 -1.220051 -0.190959 4 6 0 1.402547 0.093169 0.343470 5 6 0 0.668998 1.303007 -0.180261 6 6 0 -0.668867 1.303073 -0.180265 7 1 0 -2.467291 0.129391 0.086464 8 1 0 -1.161982 -2.063136 0.395315 9 1 0 1.161789 -2.063256 0.395285 10 1 0 2.467304 0.129145 0.086476 11 1 0 1.236083 2.157844 -0.543491 12 1 0 -1.235865 2.157967 -0.543499 13 1 0 1.134595 -1.371173 -1.215985 14 1 0 -1.134742 -1.371086 -1.215969 15 1 0 -1.356588 0.089634 1.444195 16 1 0 1.356588 0.089491 1.444199 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6181398 4.5518350 2.5880433 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.17953 -10.17952 -10.17753 -10.17735 -10.17310 Alpha occ. eigenvalues -- -10.17225 -0.82159 -0.73028 -0.72990 -0.61395 Alpha occ. eigenvalues -- -0.58694 -0.49543 -0.48646 -0.46511 -0.39642 Alpha occ. eigenvalues -- -0.39449 -0.39056 -0.37146 -0.37038 -0.31780 Alpha occ. eigenvalues -- -0.31247 -0.29700 -0.23342 Alpha virt. eigenvalues -- 0.02865 0.08808 0.11452 0.13070 0.14818 Alpha virt. eigenvalues -- 0.15027 0.16911 0.18707 0.19082 0.20888 Alpha virt. eigenvalues -- 0.21390 0.23463 0.24787 0.25109 0.31130 Alpha virt. eigenvalues -- 0.36791 0.41888 0.50317 0.51535 0.54797 Alpha virt. eigenvalues -- 0.56723 0.58886 0.61764 0.62628 0.63003 Alpha virt. eigenvalues -- 0.64484 0.65835 0.69564 0.71071 0.72099 Alpha virt. eigenvalues -- 0.77822 0.81891 0.85071 0.85544 0.86036 Alpha virt. eigenvalues -- 0.86279 0.87886 0.88675 0.92454 0.92631 Alpha virt. eigenvalues -- 0.93701 0.94531 0.97866 0.98883 1.11730 Alpha virt. eigenvalues -- 1.14059 1.17578 1.35419 1.37776 1.39358 Alpha virt. eigenvalues -- 1.50177 1.52914 1.60439 1.65824 1.72730 Alpha virt. eigenvalues -- 1.73189 1.83056 1.88137 1.88149 1.89421 Alpha virt. eigenvalues -- 1.92143 1.97077 1.99735 2.06324 2.11747 Alpha virt. eigenvalues -- 2.17666 2.19358 2.20692 2.30378 2.30958 Alpha virt. eigenvalues -- 2.37380 2.38133 2.43641 2.47480 2.51310 Alpha virt. eigenvalues -- 2.57201 2.63339 2.66423 2.73220 2.87916 Alpha virt. eigenvalues -- 2.98591 4.11179 4.19990 4.24394 4.40018 Alpha virt. eigenvalues -- 4.46044 4.64224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.024785 0.374092 -0.041667 -0.022063 -0.045794 0.387154 2 C 0.374092 5.008823 0.369055 -0.041666 -0.020128 -0.038474 3 C -0.041667 0.369055 5.008822 0.374093 -0.038475 -0.020128 4 C -0.022063 -0.041666 0.374093 5.024785 0.387154 -0.045795 5 C -0.045794 -0.020128 -0.038475 0.387154 4.871206 0.696877 6 C 0.387154 -0.038474 -0.020128 -0.045795 0.696877 4.871204 7 H 0.368619 -0.030555 0.004533 0.000311 0.004975 -0.029897 8 H -0.032342 0.365372 -0.034455 0.002199 0.000678 0.004478 9 H 0.002199 -0.034455 0.365371 -0.032342 0.004478 0.000678 10 H 0.000311 0.004533 -0.030554 0.368619 -0.029897 0.004975 11 H 0.006268 -0.000081 0.003742 -0.052753 0.366913 -0.042622 12 H -0.052753 0.003742 -0.000081 0.006268 -0.042622 0.366913 13 H 0.002254 -0.035069 0.377405 -0.038107 -0.002350 0.001673 14 H -0.038107 0.377405 -0.035069 0.002254 0.001673 -0.002350 15 H 0.368932 -0.039282 -0.004181 0.003070 -0.010810 -0.036243 16 H 0.003070 -0.004182 -0.039282 0.368931 -0.036242 -0.010810 7 8 9 10 11 12 1 C 0.368619 -0.032342 0.002199 0.000311 0.006268 -0.052753 2 C -0.030555 0.365372 -0.034455 0.004533 -0.000081 0.003742 3 C 0.004533 -0.034455 0.365371 -0.030554 0.003742 -0.000081 4 C 0.000311 0.002199 -0.032342 0.368619 -0.052753 0.006268 5 C 0.004975 0.000678 0.004478 -0.029897 0.366913 -0.042622 6 C -0.029897 0.004478 0.000678 0.004975 -0.042622 0.366913 7 H 0.600429 0.000087 -0.000139 -0.000001 -0.000147 -0.005578 8 H 0.000087 0.612421 -0.009744 -0.000139 0.000012 -0.000150 9 H -0.000139 -0.009744 0.612421 0.000087 -0.000150 0.000012 10 H -0.000001 -0.000139 0.000087 0.600429 -0.005578 -0.000147 11 H -0.000147 0.000012 -0.000150 -0.005578 0.607585 -0.008353 12 H -0.005578 -0.000150 0.000012 -0.000147 -0.008353 0.607585 13 H -0.000169 0.004753 -0.038799 -0.007108 0.000203 -0.000009 14 H -0.007108 -0.038799 0.004753 -0.000169 -0.000009 0.000203 15 H -0.040129 -0.005882 0.000783 -0.000100 -0.000166 0.003681 16 H -0.000100 0.000783 -0.005881 -0.040129 0.003681 -0.000166 13 14 15 16 1 C 0.002254 -0.038107 0.368932 0.003070 2 C -0.035069 0.377405 -0.039282 -0.004182 3 C 0.377405 -0.035069 -0.004181 -0.039282 4 C -0.038107 0.002254 0.003070 0.368931 5 C -0.002350 0.001673 -0.010810 -0.036242 6 C 0.001673 -0.002350 -0.036243 -0.010810 7 H -0.000169 -0.007108 -0.040129 -0.000100 8 H 0.004753 -0.038799 -0.005882 0.000783 9 H -0.038799 0.004753 0.000783 -0.005881 10 H -0.007108 -0.000169 -0.000100 -0.040129 11 H 0.000203 -0.000009 -0.000166 0.003681 12 H -0.000009 0.000203 0.003681 -0.000166 13 H 0.601235 -0.010864 -0.000016 0.005807 14 H -0.010864 0.601235 0.005807 -0.000016 15 H -0.000016 0.005807 0.605528 0.003504 16 H 0.005807 -0.000016 0.003504 0.605528 Mulliken charges: 1 1 C -0.304958 2 C -0.259129 3 C -0.259129 4 C -0.304958 5 C -0.107635 6 C -0.107633 7 H 0.134869 8 H 0.130729 9 H 0.130729 10 H 0.134869 11 H 0.121456 12 H 0.121455 13 H 0.139164 14 H 0.139164 15 H 0.145504 16 H 0.145504 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024585 2 C 0.010764 3 C 0.010763 4 C -0.024585 5 C 0.013821 6 C 0.013822 Electronic spatial extent (au): = 550.9355 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2312 Z= 0.0763 Tot= 0.2435 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7670 YY= -38.0732 ZZ= -38.4798 XY= -0.0001 XZ= 0.0000 YZ= -0.7917 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0063 YY= -0.2999 ZZ= -0.7065 XY= -0.0001 XZ= 0.0000 YZ= -0.7917 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= 1.3387 ZZZ= 1.1909 XYY= -0.0001 XXY= 1.8144 XXZ= -1.1233 XZZ= -0.0001 YZZ= -1.8152 YYZ= -1.7022 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -327.4079 YYYY= -329.6644 ZZZZ= -85.8946 XXXY= 0.0000 XXXZ= -0.0002 YYYX= -0.0003 YYYZ= -8.7543 ZZZX= 0.0001 ZZZY= 1.8659 XXYY= -108.6779 XXZZ= -70.6507 YYZZ= -71.1574 XXYZ= -1.8221 YYXZ= -0.0002 ZZXY= 0.0000 N-N= 2.359926113908D+02 E-N=-1.014254037609D+03 KE= 2.322553127798D+02 1|1| IMPERIAL COLLEGE-CHWS-122|FOpt|RB3LYP|6-31G(d)|C6H10|JED15|12-Dec -2017|0||# opt=(calcfc,modredundant) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine||Title Card Required||0,1|C,-3.688938968, 0.0410222275,-0.0523960112|C,-2.3316637616,0.6658794592,-0.46234595|C, -2.3316537201,2.2212305498,-0.4623540989|C,-3.688913957,2.8461078991,- 0.0523883108|C,-4.8447643224,2.1125100263,-0.6863755538|C,-4.844775010 3,0.774644161,-0.686381105|H,-3.7009161824,-1.0237308378,-0.3116355821 |H,-1.546673738,0.2816676164,0.1998009738|H,-1.5466465062,2.6054393187 ,0.19977425|H,-3.7008748584,3.9108633605,-0.3116190275|H,-5.6621351535 ,2.6795596332,-1.1275428461|H,-5.6621552348,0.2076114839,-1.1275525788 |H,-2.0858616707,2.578217015,-1.4688827231|H,-2.08585689,0.3088795968, -1.4688661588|H,-3.7876614356,0.0869730363,1.0439028937|H,-3.787630390 9,2.8001489343,1.0439108287||Version=EM64W-G09RevD.01|State=1-A|HF=-23 4.6391533|RMSD=9.408e-009|RMSF=2.270e-004|Dipole=0.0877767,-0.0000027, 0.038353|Quadrupole=-0.3345733,0.7481943,-0.4136209,0.0000093,0.606423 9,0.|PG=C01 [X(C6H10)]||@ Experience is what you get when you don't get what you want. -- Dan Stanford Job cpu time: 0 days 0 hours 5 minutes 40.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 13:33:18 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise1 - product - opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.688938968,0.0410222275,-0.0523960112 C,0,-2.3316637616,0.6658794592,-0.46234595 C,0,-2.3316537201,2.2212305498,-0.4623540989 C,0,-3.688913957,2.8461078991,-0.0523883108 C,0,-4.8447643224,2.1125100263,-0.6863755538 C,0,-4.8447750103,0.774644161,-0.686381105 H,0,-3.7009161824,-1.0237308378,-0.3116355821 H,0,-1.546673738,0.2816676164,0.1998009738 H,0,-1.5466465062,2.6054393187,0.19977425 H,0,-3.7008748584,3.9108633605,-0.3116190275 H,0,-5.6621351535,2.6795596332,-1.1275428461 H,0,-5.6621552348,0.2076114839,-1.1275525788 H,0,-2.0858616707,2.578217015,-1.4688827231 H,0,-2.08585689,0.3088795968,-1.4688661588 H,0,-3.7876614356,0.0869730363,1.0439028937 H,0,-3.7876303909,2.8001489343,1.0439108287 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5494 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5087 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0959 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.1017 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5554 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0965 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.0959 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5494 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0965 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0959 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5087 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0959 calculate D2E/DX2 analytically ! ! R13 R(4,16) 1.1017 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.3379 frozen, calculate D2E/DX2 analyt! ! R15 R(5,11) 1.0882 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0882 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.3356 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.8039 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 108.9634 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 111.3868 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 109.2223 calculate D2E/DX2 analytically ! ! A6 A(7,1,15) 105.9581 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.7841 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.029 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 107.9458 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 110.512 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 109.0116 calculate D2E/DX2 analytically ! ! A12 A(8,2,14) 106.2549 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.7841 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 110.512 calculate D2E/DX2 analytically ! ! A15 A(2,3,13) 109.0116 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 109.0291 calculate D2E/DX2 analytically ! ! A17 A(4,3,13) 107.9457 calculate D2E/DX2 analytically ! ! A18 A(9,3,13) 106.255 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.3354 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 109.8039 calculate D2E/DX2 analytically ! ! A21 A(3,4,16) 108.9635 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 111.3868 calculate D2E/DX2 analytically ! ! A23 A(5,4,16) 109.2224 calculate D2E/DX2 analytically ! ! A24 A(10,4,16) 105.9581 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 119.0952 calculate D2E/DX2 analytically ! ! A26 A(4,5,11) 119.5002 calculate D2E/DX2 analytically ! ! A27 A(6,5,11) 121.4035 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 119.0952 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 119.5002 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 121.4035 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 42.0431 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 165.8959 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -79.084 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 165.8748 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -70.2723 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,14) 44.7478 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) -78.4849 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,8) 45.368 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,14) 160.3881 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -44.5328 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 135.8474 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -167.4617 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) 12.9184 calculate D2E/DX2 analytically ! ! D14 D(15,1,6,5) 75.8426 calculate D2E/DX2 analytically ! ! D15 D(15,1,6,12) -103.7772 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 0.0009 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) 123.047 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,13) -120.5291 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -123.045 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,9) 0.0011 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,13) 116.425 calculate D2E/DX2 analytically ! ! D22 D(14,2,3,4) 120.5312 calculate D2E/DX2 analytically ! ! D23 D(14,2,3,9) -116.4228 calculate D2E/DX2 analytically ! ! D24 D(14,2,3,13) 0.0011 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -42.0444 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -165.876 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,16) 78.4836 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,5) -165.8973 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,10) 70.2711 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,16) -45.3694 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,5) 79.0825 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,10) -44.7491 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,16) -160.3895 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 44.5329 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,11) -135.847 calculate D2E/DX2 analytically ! ! D36 D(10,4,5,6) 167.4617 calculate D2E/DX2 analytically ! ! D37 D(10,4,5,11) -12.9182 calculate D2E/DX2 analytically ! ! D38 D(16,4,5,6) -75.8425 calculate D2E/DX2 analytically ! ! D39 D(16,4,5,11) 103.7775 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,1) 0.0002 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,12) 179.6125 calculate D2E/DX2 analytically ! ! D42 D(11,5,6,1) -179.6124 calculate D2E/DX2 analytically ! ! D43 D(11,5,6,12) 0.0 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 -3.688939 0.041022 -0.052396 2 6 0 -2.331664 0.665879 -0.462346 3 6 0 -2.331654 2.221231 -0.462354 4 6 0 -3.688914 2.846108 -0.052388 5 6 0 -4.844764 2.112510 -0.686376 6 6 0 -4.844775 0.774644 -0.686381 7 1 0 -3.700916 -1.023731 -0.311636 8 1 0 -1.546674 0.281668 0.199801 9 1 0 -1.546647 2.605439 0.199774 10 1 0 -3.700875 3.910863 -0.311619 11 1 0 -5.662135 2.679560 -1.127543 12 1 0 -5.662155 0.207611 -1.127553 13 1 0 -2.085862 2.578217 -1.468883 14 1 0 -2.085857 0.308880 -1.468866 15 1 0 -3.787661 0.086973 1.043903 16 1 0 -3.787630 2.800149 1.043911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549420 0.000000 3 C 2.600692 1.555351 0.000000 4 C 2.805086 2.600690 1.549419 0.000000 5 C 2.455387 2.908368 2.525417 1.508674 0.000000 6 C 1.508673 2.525421 2.908364 2.455387 1.337866 7 H 1.095923 2.179988 3.525248 3.878531 3.359289 8 H 2.170441 1.096479 2.194663 3.350992 3.874880 9 H 3.351006 2.194663 1.096479 2.170442 3.450481 10 H 3.878532 3.525249 2.179988 1.095923 2.164024 11 H 3.465736 3.948346 3.427047 2.253286 1.088241 12 H 2.253286 3.427052 3.948340 3.465736 2.119293 13 H 3.318682 2.174987 1.095880 2.155922 2.905296 14 H 2.155924 1.095880 2.174987 3.318694 3.387764 15 H 1.101694 2.173441 2.990623 2.970594 2.866030 16 H 2.970591 2.990611 2.173442 1.101694 2.141091 6 7 8 9 10 6 C 0.000000 7 H 2.164024 0.000000 8 H 3.450481 2.570290 0.000000 9 H 3.874885 4.251270 2.323772 0.000000 10 H 3.359289 4.934594 4.251258 2.570283 0.000000 11 H 2.119293 4.269244 4.944568 4.324871 2.455276 12 H 1.088241 2.455277 4.324875 4.944571 4.269244 13 H 3.387741 4.113593 2.889527 1.753827 2.392378 14 H 2.905314 2.392373 1.753827 2.889515 4.113610 15 H 2.141089 1.754615 2.402590 3.475252 4.057969 16 H 2.866031 4.057965 3.475220 2.402600 1.754615 11 12 13 14 15 11 H 0.000000 12 H 2.471948 0.000000 13 H 3.593955 4.304202 0.000000 14 H 4.304230 3.593976 2.269337 0.000000 15 H 3.866566 2.871150 3.926386 3.042925 0.000000 16 H 2.871153 3.866568 3.042927 3.926386 2.713176 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.402539 0.093310 0.343466 2 6 0 -0.777736 -1.219977 -0.190949 3 6 0 0.777615 -1.220051 -0.190959 4 6 0 1.402547 0.093169 0.343470 5 6 0 0.668998 1.303007 -0.180261 6 6 0 -0.668867 1.303073 -0.180265 7 1 0 -2.467291 0.129391 0.086464 8 1 0 -1.161982 -2.063136 0.395315 9 1 0 1.161789 -2.063256 0.395285 10 1 0 2.467304 0.129145 0.086476 11 1 0 1.236083 2.157844 -0.543491 12 1 0 -1.235865 2.157967 -0.543499 13 1 0 1.134595 -1.371173 -1.215985 14 1 0 -1.134742 -1.371086 -1.215969 15 1 0 -1.356588 0.089634 1.444195 16 1 0 1.356588 0.089491 1.444199 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6181398 4.5518350 2.5880433 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.9926113908 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.05D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise1 - product - opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629511. 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) = -234.639153267 A.U. after 1 cycles NFock= 1 Conv=0.71D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.99D+01 5.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.58D+00 1.01D+00. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.54D-02 3.38D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.02D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.83D-08 3.54D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.14D-11 6.56D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.53D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 262 with 51 vectors. Isotropic polarizability for W= 0.000000 58.64 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17953 -10.17952 -10.17753 -10.17735 -10.17310 Alpha occ. eigenvalues -- -10.17225 -0.82159 -0.73028 -0.72990 -0.61395 Alpha occ. eigenvalues -- -0.58694 -0.49543 -0.48646 -0.46511 -0.39642 Alpha occ. eigenvalues -- -0.39449 -0.39056 -0.37146 -0.37038 -0.31780 Alpha occ. eigenvalues -- -0.31247 -0.29700 -0.23342 Alpha virt. eigenvalues -- 0.02865 0.08808 0.11452 0.13070 0.14818 Alpha virt. eigenvalues -- 0.15027 0.16911 0.18707 0.19082 0.20888 Alpha virt. eigenvalues -- 0.21390 0.23463 0.24787 0.25109 0.31130 Alpha virt. eigenvalues -- 0.36791 0.41888 0.50317 0.51535 0.54797 Alpha virt. eigenvalues -- 0.56723 0.58886 0.61764 0.62628 0.63003 Alpha virt. eigenvalues -- 0.64484 0.65835 0.69564 0.71071 0.72099 Alpha virt. eigenvalues -- 0.77822 0.81891 0.85071 0.85544 0.86036 Alpha virt. eigenvalues -- 0.86279 0.87886 0.88675 0.92454 0.92631 Alpha virt. eigenvalues -- 0.93701 0.94531 0.97866 0.98883 1.11730 Alpha virt. eigenvalues -- 1.14059 1.17578 1.35419 1.37776 1.39358 Alpha virt. eigenvalues -- 1.50177 1.52914 1.60439 1.65824 1.72730 Alpha virt. eigenvalues -- 1.73189 1.83056 1.88137 1.88149 1.89421 Alpha virt. eigenvalues -- 1.92143 1.97077 1.99735 2.06324 2.11747 Alpha virt. eigenvalues -- 2.17666 2.19358 2.20692 2.30378 2.30958 Alpha virt. eigenvalues -- 2.37380 2.38133 2.43641 2.47480 2.51310 Alpha virt. eigenvalues -- 2.57201 2.63339 2.66423 2.73220 2.87916 Alpha virt. eigenvalues -- 2.98591 4.11179 4.19990 4.24394 4.40018 Alpha virt. eigenvalues -- 4.46044 4.64224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.024785 0.374092 -0.041667 -0.022063 -0.045794 0.387154 2 C 0.374092 5.008823 0.369055 -0.041666 -0.020128 -0.038474 3 C -0.041667 0.369055 5.008822 0.374093 -0.038475 -0.020128 4 C -0.022063 -0.041666 0.374093 5.024785 0.387154 -0.045795 5 C -0.045794 -0.020128 -0.038475 0.387154 4.871204 0.696877 6 C 0.387154 -0.038474 -0.020128 -0.045795 0.696877 4.871206 7 H 0.368619 -0.030555 0.004533 0.000311 0.004975 -0.029897 8 H -0.032342 0.365372 -0.034455 0.002199 0.000678 0.004478 9 H 0.002199 -0.034455 0.365371 -0.032342 0.004478 0.000678 10 H 0.000311 0.004533 -0.030554 0.368619 -0.029897 0.004975 11 H 0.006268 -0.000081 0.003742 -0.052753 0.366913 -0.042622 12 H -0.052753 0.003742 -0.000081 0.006268 -0.042622 0.366913 13 H 0.002254 -0.035069 0.377405 -0.038107 -0.002350 0.001673 14 H -0.038107 0.377405 -0.035069 0.002254 0.001673 -0.002350 15 H 0.368932 -0.039282 -0.004181 0.003070 -0.010810 -0.036243 16 H 0.003070 -0.004182 -0.039282 0.368931 -0.036242 -0.010810 7 8 9 10 11 12 1 C 0.368619 -0.032342 0.002199 0.000311 0.006268 -0.052753 2 C -0.030555 0.365372 -0.034455 0.004533 -0.000081 0.003742 3 C 0.004533 -0.034455 0.365371 -0.030554 0.003742 -0.000081 4 C 0.000311 0.002199 -0.032342 0.368619 -0.052753 0.006268 5 C 0.004975 0.000678 0.004478 -0.029897 0.366913 -0.042622 6 C -0.029897 0.004478 0.000678 0.004975 -0.042622 0.366913 7 H 0.600429 0.000087 -0.000139 -0.000001 -0.000147 -0.005578 8 H 0.000087 0.612421 -0.009744 -0.000139 0.000012 -0.000150 9 H -0.000139 -0.009744 0.612421 0.000087 -0.000150 0.000012 10 H -0.000001 -0.000139 0.000087 0.600429 -0.005578 -0.000147 11 H -0.000147 0.000012 -0.000150 -0.005578 0.607585 -0.008353 12 H -0.005578 -0.000150 0.000012 -0.000147 -0.008353 0.607585 13 H -0.000169 0.004753 -0.038799 -0.007108 0.000203 -0.000009 14 H -0.007108 -0.038799 0.004753 -0.000169 -0.000009 0.000203 15 H -0.040129 -0.005882 0.000783 -0.000100 -0.000166 0.003681 16 H -0.000100 0.000783 -0.005881 -0.040129 0.003681 -0.000166 13 14 15 16 1 C 0.002254 -0.038107 0.368932 0.003070 2 C -0.035069 0.377405 -0.039282 -0.004182 3 C 0.377405 -0.035069 -0.004181 -0.039282 4 C -0.038107 0.002254 0.003070 0.368931 5 C -0.002350 0.001673 -0.010810 -0.036242 6 C 0.001673 -0.002350 -0.036243 -0.010810 7 H -0.000169 -0.007108 -0.040129 -0.000100 8 H 0.004753 -0.038799 -0.005882 0.000783 9 H -0.038799 0.004753 0.000783 -0.005881 10 H -0.007108 -0.000169 -0.000100 -0.040129 11 H 0.000203 -0.000009 -0.000166 0.003681 12 H -0.000009 0.000203 0.003681 -0.000166 13 H 0.601235 -0.010864 -0.000016 0.005807 14 H -0.010864 0.601235 0.005807 -0.000016 15 H -0.000016 0.005807 0.605528 0.003504 16 H 0.005807 -0.000016 0.003504 0.605528 Mulliken charges: 1 1 C -0.304959 2 C -0.259130 3 C -0.259129 4 C -0.304958 5 C -0.107633 6 C -0.107635 7 H 0.134869 8 H 0.130729 9 H 0.130729 10 H 0.134869 11 H 0.121455 12 H 0.121456 13 H 0.139164 14 H 0.139164 15 H 0.145504 16 H 0.145504 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024585 2 C 0.010764 3 C 0.010763 4 C -0.024585 5 C 0.013823 6 C 0.013821 APT charges: 1 1 C 0.119413 2 C 0.119370 3 C 0.119371 4 C 0.119414 5 C -0.018263 6 C -0.018265 7 H -0.046373 8 H -0.058303 9 H -0.058303 10 H -0.046374 11 H -0.009535 12 H -0.009535 13 H -0.052297 14 H -0.052297 15 H -0.054011 16 H -0.054011 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.019029 2 C 0.008771 3 C 0.008771 4 C 0.019029 5 C -0.027799 6 C -0.027800 Electronic spatial extent (au): = 550.9355 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2312 Z= 0.0763 Tot= 0.2435 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7670 YY= -38.0732 ZZ= -38.4798 XY= -0.0001 XZ= 0.0000 YZ= -0.7917 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0063 YY= -0.2999 ZZ= -0.7065 XY= -0.0001 XZ= 0.0000 YZ= -0.7917 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= 1.3387 ZZZ= 1.1909 XYY= -0.0001 XXY= 1.8144 XXZ= -1.1233 XZZ= -0.0001 YZZ= -1.8152 YYZ= -1.7022 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -327.4079 YYYY= -329.6644 ZZZZ= -85.8946 XXXY= 0.0000 XXXZ= -0.0002 YYYX= -0.0003 YYYZ= -8.7543 ZZZX= 0.0001 ZZZY= 1.8659 XXYY= -108.6779 XXZZ= -70.6508 YYZZ= -71.1574 XXYZ= -1.8221 YYXZ= -0.0002 ZZXY= 0.0000 N-N= 2.359926113908D+02 E-N=-1.014254036345D+03 KE= 2.322553122784D+02 Exact polarizability: 69.491 0.000 59.936 0.000 -3.508 46.501 Approx polarizability: 101.737 -0.001 77.235 0.000 -5.685 68.233 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 --- -27.7760 -0.0009 -0.0007 -0.0003 3.3525 8.8333 Low frequencies --- 14.8925 185.3917 418.0965 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9108771 0.7764316 2.1815001 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 -- -27.5557 185.3915 418.0955 Red. masses -- 1.6396 1.7692 2.2017 Frc consts -- 0.0007 0.0358 0.2268 IR Inten -- 0.0626 0.1322 0.3484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.06 0.10 0.00 0.12 0.06 -0.03 0.01 2 6 0.00 -0.06 0.13 0.00 0.03 -0.06 -0.09 -0.04 -0.02 3 6 0.00 0.06 -0.13 0.00 0.03 -0.06 -0.09 0.04 0.02 4 6 -0.02 -0.02 0.06 -0.10 0.00 0.12 0.06 0.03 -0.01 5 6 0.02 0.00 0.05 0.00 -0.03 -0.07 0.01 0.09 0.18 6 6 0.02 0.00 -0.05 0.00 -0.03 -0.07 0.01 -0.09 -0.18 7 1 0.00 0.01 -0.15 0.03 0.00 0.40 -0.02 0.00 0.34 8 1 0.16 0.07 0.42 -0.01 -0.03 -0.15 -0.08 -0.04 -0.02 9 1 0.16 -0.07 -0.42 0.01 -0.03 -0.15 -0.08 0.04 0.02 10 1 0.00 -0.01 0.15 -0.03 0.00 0.40 -0.02 0.00 -0.34 11 1 0.05 0.00 0.09 0.03 -0.12 -0.24 0.00 0.16 0.34 12 1 0.05 0.00 -0.09 -0.03 -0.12 -0.24 0.00 -0.16 -0.34 13 1 -0.16 0.35 -0.23 0.03 0.17 -0.07 -0.08 0.02 0.03 14 1 -0.16 -0.35 0.23 -0.03 0.17 -0.07 -0.08 -0.02 -0.03 15 1 -0.12 0.12 -0.05 0.40 -0.03 0.11 0.41 0.04 0.00 16 1 -0.12 -0.12 0.05 -0.40 -0.03 0.11 0.41 -0.04 0.00 4 5 6 A A A Frequencies -- 446.1798 530.4415 697.9142 Red. masses -- 2.4874 4.0746 1.3347 Frc consts -- 0.2918 0.6755 0.3830 IR Inten -- 1.8289 0.0125 28.9569 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 -0.07 -0.01 0.15 0.04 0.02 0.01 0.01 2 6 0.02 -0.12 0.00 0.16 0.17 0.06 0.00 -0.05 -0.03 3 6 -0.02 -0.12 0.00 0.16 -0.17 -0.06 0.00 -0.05 -0.03 4 6 -0.17 -0.01 -0.07 -0.01 -0.15 -0.04 -0.02 0.01 0.01 5 6 0.00 0.14 0.01 -0.17 -0.09 0.14 0.00 0.07 0.08 6 6 0.00 0.14 0.01 -0.17 0.09 -0.14 0.00 0.07 0.08 7 1 0.12 -0.02 0.13 -0.04 -0.16 0.10 0.05 0.05 -0.11 8 1 -0.01 0.02 0.20 0.07 0.17 -0.01 0.01 0.00 0.05 9 1 0.01 0.02 0.20 0.07 -0.17 0.01 -0.01 0.00 0.05 10 1 -0.12 -0.02 0.13 -0.04 0.16 -0.10 -0.05 0.05 -0.11 11 1 0.09 0.20 0.31 -0.05 -0.12 0.26 0.02 -0.23 -0.61 12 1 -0.09 0.20 0.31 -0.05 0.12 -0.26 -0.02 -0.23 -0.61 13 1 0.06 -0.30 0.06 0.12 -0.27 -0.06 0.05 -0.12 0.00 14 1 -0.06 -0.30 0.06 0.12 0.27 0.06 -0.05 -0.12 0.00 15 1 0.34 -0.02 -0.07 0.07 0.33 0.03 -0.12 -0.11 0.01 16 1 -0.34 -0.02 -0.07 0.07 -0.33 -0.03 0.12 -0.11 0.01 7 8 9 A A A Frequencies -- 700.0465 768.9739 819.5804 Red. masses -- 1.7781 1.3358 3.0717 Frc consts -- 0.5134 0.4654 1.2157 IR Inten -- 0.4207 1.9851 0.4543 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.09 0.07 -0.03 0.01 0.15 -0.06 -0.06 2 6 0.01 0.03 0.07 0.04 -0.03 0.06 0.15 0.18 0.01 3 6 0.01 -0.03 -0.07 -0.04 -0.03 0.06 -0.15 0.18 0.01 4 6 -0.04 0.02 -0.09 -0.07 -0.03 0.01 -0.15 -0.06 -0.06 5 6 0.07 0.12 0.04 0.00 0.04 -0.02 -0.02 -0.09 0.04 6 6 0.07 -0.12 -0.04 0.00 0.04 -0.02 0.02 -0.09 0.04 7 1 0.04 0.00 -0.28 0.13 -0.10 -0.25 0.19 -0.19 -0.22 8 1 -0.01 -0.14 -0.18 -0.21 -0.16 -0.30 0.31 0.27 0.24 9 1 -0.01 0.14 0.18 0.21 -0.16 -0.30 -0.31 0.27 0.24 10 1 0.04 0.00 0.28 -0.13 -0.10 -0.25 -0.19 -0.19 -0.22 11 1 0.00 0.19 0.12 0.08 0.00 0.01 0.03 -0.16 -0.04 12 1 0.00 -0.19 -0.11 -0.08 0.00 0.01 -0.03 -0.16 -0.04 13 1 -0.01 -0.33 -0.03 -0.22 0.36 -0.06 0.00 -0.08 0.10 14 1 -0.01 0.33 0.03 0.22 0.36 -0.06 0.00 -0.08 0.10 15 1 -0.39 0.14 0.10 -0.20 0.10 0.02 -0.03 -0.12 -0.05 16 1 -0.39 -0.14 -0.10 0.20 0.10 0.02 0.03 -0.12 -0.05 10 11 12 A A A Frequencies -- 890.4452 945.8392 964.9160 Red. masses -- 2.3567 2.5901 1.6025 Frc consts -- 1.1009 1.3652 0.8791 IR Inten -- 1.9288 0.7712 2.7711 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.03 -0.08 -0.12 -0.14 0.02 0.01 0.00 0.12 2 6 -0.05 0.14 0.02 0.09 0.04 0.02 0.01 -0.03 -0.07 3 6 -0.05 -0.14 -0.02 -0.09 0.04 0.02 -0.01 -0.03 -0.07 4 6 0.15 0.03 0.08 0.12 -0.14 0.02 -0.01 0.00 0.12 5 6 -0.06 0.09 -0.03 0.06 0.15 -0.05 0.00 0.03 -0.07 6 6 -0.06 -0.09 0.03 -0.06 0.15 -0.05 0.00 0.03 -0.07 7 1 0.18 -0.07 -0.21 -0.18 -0.46 0.21 0.10 -0.03 -0.24 8 1 -0.21 0.32 0.17 0.22 -0.05 -0.02 0.29 -0.04 0.09 9 1 -0.21 -0.32 -0.17 -0.22 -0.05 -0.02 -0.29 -0.04 0.09 10 1 0.18 0.07 0.21 0.18 -0.46 0.21 -0.10 -0.03 -0.24 11 1 -0.28 0.20 -0.13 0.10 0.11 -0.10 0.10 0.07 0.16 12 1 -0.28 -0.20 0.13 -0.10 0.11 -0.10 -0.10 0.07 0.16 13 1 -0.16 -0.05 -0.07 -0.15 -0.04 0.02 0.34 -0.09 0.06 14 1 -0.16 0.05 0.07 0.15 -0.04 0.02 -0.34 -0.09 0.06 15 1 -0.03 -0.06 -0.07 0.08 -0.16 0.01 -0.35 0.07 0.13 16 1 -0.03 0.06 0.07 -0.08 -0.16 0.01 0.35 0.07 0.13 13 14 15 A A A Frequencies -- 974.1213 1002.2561 1054.0732 Red. masses -- 1.2478 2.4113 1.8729 Frc consts -- 0.6976 1.4271 1.2260 IR Inten -- 0.0044 0.5343 0.4131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.13 -0.04 -0.01 0.05 0.14 0.00 2 6 0.01 0.03 -0.02 -0.07 -0.11 0.06 0.01 -0.09 -0.04 3 6 0.01 -0.03 0.02 -0.07 0.11 -0.06 0.01 0.09 0.04 4 6 -0.02 -0.01 -0.01 0.13 0.04 0.01 0.05 -0.14 0.00 5 6 0.01 -0.02 -0.09 -0.06 -0.15 -0.01 -0.06 0.06 -0.03 6 6 0.01 0.02 0.09 -0.06 0.15 0.01 -0.06 -0.06 0.03 7 1 -0.03 0.03 0.03 0.18 -0.19 -0.22 0.08 0.47 -0.07 8 1 0.02 0.09 0.08 -0.14 -0.25 -0.19 0.08 -0.13 -0.06 9 1 0.02 -0.09 -0.08 -0.14 0.25 0.19 0.08 0.13 0.06 10 1 -0.03 -0.03 -0.03 0.18 0.19 0.22 0.08 -0.47 0.07 11 1 0.01 0.28 0.61 0.01 -0.06 0.30 -0.29 0.21 -0.03 12 1 0.01 -0.28 -0.61 0.01 0.06 -0.30 -0.29 -0.21 0.03 13 1 0.00 0.09 0.00 -0.07 -0.26 -0.01 0.10 0.08 0.07 14 1 0.00 -0.09 0.00 -0.07 0.26 0.01 0.10 -0.08 -0.07 15 1 0.00 -0.13 0.01 -0.13 0.14 0.00 -0.03 0.21 0.01 16 1 0.00 0.13 -0.01 -0.13 -0.14 0.00 -0.03 -0.21 -0.01 16 17 18 A A A Frequencies -- 1083.8011 1105.5918 1178.5264 Red. masses -- 2.7889 1.9951 1.0554 Frc consts -- 1.9301 1.4368 0.8636 IR Inten -- 0.5733 1.3840 0.7625 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.13 0.01 0.05 0.01 0.13 -0.01 0.01 0.01 2 6 0.22 -0.10 -0.03 -0.02 0.00 -0.12 0.03 0.00 0.01 3 6 -0.22 -0.10 -0.03 -0.02 0.00 0.12 -0.03 0.00 0.01 4 6 0.04 0.13 0.01 0.05 -0.01 -0.13 0.01 0.01 0.01 5 6 -0.02 -0.05 0.03 -0.02 -0.03 0.09 0.01 0.00 -0.03 6 6 0.02 -0.05 0.03 -0.02 0.03 -0.09 -0.01 0.00 -0.03 7 1 -0.06 0.05 0.09 0.14 0.00 -0.26 0.00 0.39 0.00 8 1 0.31 -0.19 -0.12 0.10 0.15 0.17 0.09 -0.05 -0.03 9 1 -0.31 -0.19 -0.12 0.10 -0.15 -0.17 -0.09 -0.05 -0.03 10 1 0.06 0.05 0.09 0.14 0.00 0.26 0.00 0.39 0.00 11 1 -0.33 0.13 -0.03 0.06 -0.11 0.02 0.35 -0.15 0.12 12 1 0.33 0.13 -0.03 0.06 0.11 -0.02 -0.35 -0.15 0.12 13 1 -0.22 -0.05 -0.03 -0.11 0.29 0.05 -0.27 -0.13 -0.05 14 1 0.22 -0.05 -0.03 -0.11 -0.29 -0.05 0.27 -0.13 -0.05 15 1 0.10 0.26 0.00 -0.33 -0.25 0.14 -0.02 -0.28 0.01 16 1 -0.10 0.26 0.00 -0.33 0.25 -0.14 0.02 -0.28 0.01 19 20 21 A A A Frequencies -- 1201.4343 1251.8122 1261.8251 Red. masses -- 1.1319 1.2686 1.2250 Frc consts -- 0.9626 1.1713 1.1492 IR Inten -- 0.6138 1.2425 5.2707 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.05 -0.03 0.07 0.01 -0.01 -0.01 0.00 2 6 0.02 -0.01 -0.02 0.04 -0.03 -0.04 0.00 0.00 -0.09 3 6 -0.02 -0.01 -0.02 -0.04 -0.03 -0.04 0.00 0.00 0.09 4 6 0.00 0.03 0.05 0.03 0.07 0.01 -0.01 0.01 0.00 5 6 -0.01 -0.01 -0.03 0.05 -0.02 0.01 0.02 0.02 -0.04 6 6 0.01 -0.01 -0.03 -0.05 -0.02 0.01 0.02 -0.02 0.04 7 1 0.03 -0.10 -0.07 -0.05 -0.31 0.03 -0.01 -0.29 0.00 8 1 -0.31 0.22 0.09 -0.30 0.21 0.08 0.14 0.02 0.05 9 1 0.31 0.22 0.09 0.30 0.21 0.08 0.14 -0.02 -0.05 10 1 -0.03 -0.10 -0.07 0.05 -0.31 0.03 -0.01 0.29 0.00 11 1 -0.27 0.19 0.01 0.40 -0.23 0.09 0.01 0.03 -0.01 12 1 0.27 0.19 0.01 -0.40 -0.23 0.09 0.01 -0.03 0.01 13 1 -0.19 -0.14 -0.06 0.03 -0.03 -0.01 -0.27 0.04 -0.01 14 1 0.19 -0.14 -0.06 -0.03 -0.03 -0.01 -0.27 -0.04 0.01 15 1 -0.09 -0.38 0.05 0.01 0.15 0.01 0.02 0.55 0.00 16 1 0.09 -0.38 0.05 -0.01 0.15 0.01 0.02 -0.55 0.00 22 23 24 A A A Frequencies -- 1301.3920 1354.2463 1356.4025 Red. masses -- 1.1741 1.1918 1.3025 Frc consts -- 1.1716 1.2878 1.4119 IR Inten -- 0.9084 0.1652 0.2799 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.03 -0.01 0.06 -0.04 0.00 -0.09 0.01 2 6 -0.01 0.06 -0.01 0.03 -0.03 0.04 0.05 -0.02 -0.01 3 6 -0.01 -0.06 0.01 -0.03 -0.03 0.04 0.05 0.02 0.01 4 6 0.01 0.04 0.03 0.01 0.06 -0.04 0.00 0.09 -0.01 5 6 -0.01 -0.03 0.01 0.01 -0.01 -0.01 -0.04 0.01 -0.01 6 6 -0.01 0.03 -0.01 -0.01 -0.01 -0.01 -0.04 -0.01 0.01 7 1 0.01 0.30 0.00 -0.02 -0.05 0.00 0.02 0.45 0.01 8 1 0.48 -0.20 -0.07 0.05 -0.07 -0.02 -0.27 0.19 0.08 9 1 0.48 0.20 0.07 -0.05 -0.07 -0.02 -0.27 -0.19 -0.08 10 1 0.01 -0.30 0.00 0.02 -0.05 0.00 0.02 -0.45 -0.01 11 1 -0.02 -0.02 0.01 0.03 -0.01 0.03 0.27 -0.16 0.07 12 1 -0.02 0.02 -0.01 -0.03 -0.01 0.03 0.27 0.16 -0.07 13 1 -0.30 -0.14 -0.08 0.37 0.33 0.12 -0.08 -0.05 -0.02 14 1 -0.30 0.14 0.08 -0.37 0.33 0.12 -0.08 0.05 0.02 15 1 0.03 -0.09 -0.03 0.07 -0.46 -0.04 -0.02 0.23 0.01 16 1 0.03 0.09 0.03 -0.07 -0.46 -0.04 -0.02 -0.23 -0.01 25 26 27 A A A Frequencies -- 1377.2099 1401.0430 1427.7162 Red. masses -- 1.4039 1.4398 1.5937 Frc consts -- 1.5689 1.6652 1.9139 IR Inten -- 1.6466 0.8411 0.0464 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.02 0.03 0.09 0.00 -0.03 -0.05 0.01 2 6 -0.07 0.08 0.02 -0.09 0.01 0.01 0.04 -0.01 -0.01 3 6 -0.07 -0.08 -0.02 0.09 0.01 0.01 0.04 0.01 0.01 4 6 0.02 0.07 -0.02 -0.03 0.09 0.00 -0.03 0.05 -0.01 5 6 0.01 -0.03 0.00 0.00 -0.02 0.01 0.08 -0.11 0.05 6 6 0.01 0.03 0.00 0.00 -0.02 0.01 0.08 0.11 -0.05 7 1 0.02 0.11 0.00 0.03 -0.44 -0.05 -0.05 0.12 0.08 8 1 0.14 -0.07 -0.06 0.30 -0.26 -0.11 -0.20 0.12 0.03 9 1 0.14 0.07 0.06 -0.30 -0.26 -0.11 -0.20 -0.12 -0.03 10 1 0.02 -0.11 0.00 -0.03 -0.44 -0.05 -0.05 -0.12 -0.08 11 1 -0.07 0.02 0.00 0.04 -0.04 0.02 -0.55 0.24 -0.10 12 1 -0.07 -0.02 0.00 -0.04 -0.04 0.02 -0.55 -0.24 0.10 13 1 0.48 0.32 0.10 -0.23 -0.18 -0.07 -0.13 -0.03 -0.04 14 1 0.48 -0.32 -0.10 0.23 -0.18 -0.07 -0.13 0.03 0.04 15 1 -0.04 0.29 0.02 -0.01 -0.14 0.00 -0.06 0.06 0.02 16 1 -0.04 -0.29 -0.02 0.01 -0.14 0.00 -0.06 -0.06 -0.02 28 29 30 A A A Frequencies -- 1512.7299 1521.4321 1521.9301 Red. masses -- 1.0810 1.0877 1.0918 Frc consts -- 1.4574 1.4834 1.4900 IR Inten -- 0.0323 0.3821 4.2705 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 0.03 0.01 -0.02 -0.04 -0.01 0.04 2 6 0.02 0.02 0.01 0.03 0.03 0.01 0.00 0.02 0.01 3 6 0.02 -0.02 -0.01 0.03 -0.03 -0.01 0.00 0.02 0.01 4 6 -0.04 0.00 -0.03 0.03 -0.01 0.02 0.04 -0.01 0.04 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 6 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 7 1 0.09 0.01 -0.42 -0.04 -0.02 0.25 0.09 0.00 -0.46 8 1 -0.13 -0.08 -0.21 -0.17 -0.15 -0.36 -0.07 -0.05 -0.12 9 1 -0.13 0.08 0.21 -0.17 0.15 0.36 0.07 -0.05 -0.12 10 1 0.09 -0.01 0.42 -0.04 0.02 -0.25 -0.09 0.00 -0.46 11 1 -0.02 0.00 0.00 0.04 -0.01 0.01 0.01 -0.01 0.00 12 1 -0.02 0.00 0.00 0.04 0.01 -0.01 -0.01 -0.01 0.00 13 1 -0.11 0.21 -0.08 -0.21 0.35 -0.14 0.07 -0.14 0.05 14 1 -0.11 -0.21 0.08 -0.21 -0.35 0.14 -0.07 -0.14 0.05 15 1 0.42 0.00 0.00 -0.25 -0.02 0.00 0.47 0.01 0.00 16 1 0.42 0.00 0.00 -0.25 0.02 0.00 -0.47 0.01 0.00 31 32 33 A A A Frequencies -- 1543.0389 1715.9734 3001.0556 Red. masses -- 1.0932 6.0611 1.0721 Frc consts -- 1.5336 10.5154 5.6889 IR Inten -- 0.3738 1.5169 49.8558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.06 0.00 0.00 -0.01 0.00 0.05 2 6 -0.03 -0.04 -0.02 -0.01 0.01 0.01 0.00 0.00 -0.01 3 6 0.03 -0.04 -0.02 0.01 0.01 0.01 0.00 0.00 -0.01 4 6 0.01 0.00 0.01 -0.06 0.00 0.00 0.01 0.00 0.05 5 6 0.01 0.00 0.00 0.47 -0.06 0.02 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 -0.47 -0.06 0.02 0.00 0.00 0.00 7 1 0.03 -0.01 -0.16 0.10 0.23 -0.14 0.13 0.00 0.05 8 1 0.21 0.15 0.40 0.02 -0.06 -0.06 -0.02 -0.04 0.03 9 1 -0.21 0.15 0.40 -0.02 -0.06 -0.06 0.02 -0.04 0.03 10 1 -0.03 -0.01 -0.16 -0.10 0.23 -0.14 -0.13 0.00 0.05 11 1 0.00 0.01 0.00 -0.15 0.36 -0.15 0.01 0.01 0.00 12 1 0.00 0.01 0.00 0.15 0.36 -0.15 -0.01 0.01 0.00 13 1 -0.23 0.38 -0.16 0.00 -0.05 0.01 -0.02 0.01 0.04 14 1 0.23 0.38 -0.16 0.00 -0.05 0.01 0.02 0.01 0.04 15 1 0.15 0.02 0.00 0.03 0.03 0.01 -0.04 0.01 -0.69 16 1 -0.15 0.02 0.00 -0.03 0.03 0.01 0.04 0.01 -0.69 34 35 36 A A A Frequencies -- 3004.1677 3044.2699 3058.1022 Red. masses -- 1.0723 1.0605 1.0629 Frc consts -- 5.7020 5.7908 5.8566 IR Inten -- 12.8186 21.4539 56.0264 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.05 -0.01 0.00 0.00 -0.02 0.00 -0.01 2 6 0.00 0.00 0.01 0.03 0.04 0.01 0.03 0.04 0.01 3 6 0.00 0.00 -0.01 0.03 -0.04 -0.01 -0.03 0.04 0.01 4 6 0.01 0.00 0.05 -0.01 0.00 0.00 0.02 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.13 0.00 -0.05 0.09 0.00 0.02 0.18 0.00 0.05 8 1 0.02 0.05 -0.03 -0.17 -0.39 0.29 -0.16 -0.37 0.28 9 1 0.02 -0.05 0.03 -0.17 0.39 -0.29 0.16 -0.37 0.28 10 1 -0.13 0.00 0.05 0.09 0.00 -0.02 -0.18 0.00 0.05 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.01 0.06 -0.15 0.05 0.45 0.14 -0.05 -0.44 14 1 -0.02 -0.01 -0.06 -0.15 -0.05 -0.45 -0.14 -0.05 -0.44 15 1 0.04 0.00 0.68 0.00 0.00 0.02 0.00 0.00 0.04 16 1 0.04 0.00 -0.68 0.00 0.00 -0.02 0.00 0.00 0.04 37 38 39 A A A Frequencies -- 3072.6921 3082.3416 3083.2230 Red. masses -- 1.1003 1.0891 1.0953 Frc consts -- 6.1206 6.0965 6.1347 IR Inten -- 25.1779 9.7658 55.6789 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.05 0.00 -0.02 -0.05 0.00 -0.02 2 6 0.00 -0.02 0.05 -0.01 -0.02 0.01 0.00 0.01 -0.03 3 6 0.00 0.02 -0.05 0.01 -0.02 0.01 0.00 -0.01 0.03 4 6 -0.03 0.00 0.00 0.05 0.00 -0.02 -0.05 0.00 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.33 -0.01 0.08 0.63 -0.02 0.16 0.58 -0.02 0.15 8 1 0.16 0.35 -0.24 0.09 0.20 -0.14 -0.05 -0.12 0.08 9 1 0.16 -0.35 0.24 -0.09 0.20 -0.14 -0.05 0.12 -0.08 10 1 0.33 0.01 -0.08 -0.63 -0.02 0.16 0.58 0.02 -0.15 11 1 -0.01 -0.02 0.01 0.03 0.04 -0.02 -0.03 -0.04 0.02 12 1 -0.01 0.02 -0.01 -0.03 0.04 -0.02 -0.03 0.04 -0.02 13 1 -0.14 0.06 0.39 0.00 0.00 0.00 0.09 -0.04 -0.28 14 1 -0.14 -0.06 -0.39 0.00 0.00 0.00 0.09 0.04 0.28 15 1 -0.01 0.00 -0.02 -0.01 0.00 0.09 0.00 0.00 0.15 16 1 -0.01 0.00 0.02 0.01 0.00 0.09 0.00 0.00 -0.15 40 41 42 A A A Frequencies -- 3100.7174 3164.1502 3187.1343 Red. masses -- 1.1051 1.0849 1.0989 Frc consts -- 6.2600 6.3995 6.5767 IR Inten -- 72.4613 10.6287 42.4566 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.03 -0.05 0.02 -0.04 -0.05 0.02 6 6 0.00 0.00 0.00 -0.03 0.05 -0.02 0.04 -0.05 0.02 7 1 -0.16 0.01 -0.04 0.06 0.00 0.01 -0.05 0.00 -0.01 8 1 0.15 0.33 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.15 0.33 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.16 0.01 -0.04 0.06 0.00 -0.01 0.05 0.00 -0.01 11 1 -0.01 -0.01 0.01 0.37 0.55 -0.23 0.37 0.55 -0.23 12 1 0.01 -0.01 0.01 0.37 -0.55 0.23 -0.37 0.55 -0.23 13 1 0.17 -0.07 -0.49 0.00 0.00 -0.01 0.00 0.00 -0.01 14 1 -0.17 -0.07 -0.49 0.00 0.00 0.01 0.00 0.00 -0.01 15 1 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 0.00 16 1 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 0.00 ------------------- - 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 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.79397 396.48652 697.33811 X 0.00007 1.00000 0.00000 Y 0.99999 -0.00007 -0.00427 Z 0.00427 0.00000 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22164 0.21845 0.12421 Rotational constants (GHZ): 4.61814 4.55183 2.58804 1 imaginary frequencies ignored. Zero-point vibrational energy 384672.6 (Joules/Mol) 91.93895 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 266.74 601.55 641.95 763.19 1004.14 (Kelvin) 1007.21 1106.38 1179.19 1281.15 1360.85 1388.30 1401.54 1442.02 1516.57 1559.35 1590.70 1695.63 1728.59 1801.08 1815.48 1872.41 1948.46 1951.56 1981.50 2015.79 2054.16 2176.48 2189.00 2189.72 2220.09 2468.90 4317.84 4322.32 4380.02 4399.92 4420.91 4434.80 4436.06 4461.24 4552.50 4585.57 Zero-point correction= 0.146514 (Hartree/Particle) Thermal correction to Energy= 0.151513 Thermal correction to Enthalpy= 0.152458 Thermal correction to Gibbs Free Energy= 0.118244 Sum of electronic and zero-point Energies= -234.492639 Sum of electronic and thermal Energies= -234.487640 Sum of electronic and thermal Enthalpies= -234.486696 Sum of electronic and thermal Free Energies= -234.520910 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.076 19.617 72.009 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.183 Vibrational 93.299 13.655 6.697 Vibration 1 0.631 1.860 2.273 Vibration 2 0.781 1.431 0.898 Vibration 3 0.805 1.369 0.807 Vibration 4 0.885 1.183 0.586 Q Log10(Q) Ln(Q) Total Bot 0.409106D-54 -54.388165 -125.233377 Total V=0 0.100803D+14 13.003475 29.941609 Vib (Bot) 0.118955D-66 -66.924618 -154.099628 Vib (Bot) 1 0.108134D+01 0.033964 0.078205 Vib (Bot) 2 0.420585D+00 -0.376146 -0.866109 Vib (Bot) 3 0.385535D+00 -0.413936 -0.953124 Vib (Bot) 4 0.301378D+00 -0.520889 -1.199391 Vib (V=0) 0.293104D+01 0.467022 1.075358 Vib (V=0) 1 0.169135D+01 0.228233 0.525525 Vib (V=0) 2 0.115337D+01 0.061968 0.142688 Vib (V=0) 3 0.113138D+01 0.053607 0.123436 Vib (V=0) 4 0.108381D+01 0.034951 0.080478 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117667D+06 5.070656 11.675618 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004128 -0.000003573 -0.000009211 2 6 0.000001610 -0.000005162 0.000005242 3 6 0.000001622 0.000005169 0.000005178 4 6 0.000003868 0.000003534 -0.000009302 5 6 -0.000005831 -0.001111944 0.000004690 6 6 -0.000005916 0.001112191 0.000004653 7 1 -0.000001296 0.000001156 -0.000001194 8 1 0.000000219 0.000001187 0.000000965 9 1 0.000000229 -0.000001210 0.000000964 10 1 -0.000001274 -0.000001220 -0.000001159 11 1 0.000001710 -0.000000936 -0.000001717 12 1 0.000001630 0.000000823 -0.000001764 13 1 -0.000000205 0.000000490 0.000000921 14 1 -0.000000201 -0.000000502 0.000000899 15 1 -0.000000152 0.000000955 0.000000421 16 1 -0.000000140 -0.000000957 0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.001112191 RMS 0.000227022 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001037265 RMS 0.000113830 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 --- -0.00004 0.00302 0.00981 0.01341 0.01683 Eigenvalues --- 0.03129 0.03144 0.03914 0.04170 0.04265 Eigenvalues --- 0.04387 0.05008 0.05405 0.07010 0.07042 Eigenvalues --- 0.07663 0.07965 0.08346 0.10201 0.10459 Eigenvalues --- 0.10743 0.11722 0.12086 0.18383 0.20074 Eigenvalues --- 0.20484 0.24339 0.25528 0.26581 0.28621 Eigenvalues --- 0.29790 0.32146 0.32429 0.32837 0.33245 Eigenvalues --- 0.33640 0.33750 0.33852 0.34184 0.35673 Eigenvalues --- 0.356841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 is -4.25D-05 should be greater than 0.000000 Eigenvector: D24 D23 D21 D20 D22 1 0.25919 0.25389 0.25389 0.24858 0.24175 D18 D17 D19 D16 D3 1 0.24175 0.23644 0.23644 0.22431 -0.16929 Angle between quadratic step and forces= 66.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016619 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92798 -0.00003 0.00000 -0.00001 -0.00001 2.92797 R2 2.85098 0.00004 0.00000 0.00000 0.00000 2.85098 R3 2.07099 0.00000 0.00000 0.00000 0.00000 2.07099 R4 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 R5 2.93919 -0.00007 0.00000 0.00002 0.00002 2.93921 R6 2.07205 0.00000 0.00000 0.00000 0.00000 2.07204 R7 2.07091 0.00000 0.00000 0.00000 0.00000 2.07091 R8 2.92798 -0.00003 0.00000 -0.00001 -0.00001 2.92797 R9 2.07205 0.00000 0.00000 0.00000 0.00000 2.07204 R10 2.07091 0.00000 0.00000 0.00000 0.00000 2.07091 R11 2.85098 0.00004 0.00000 0.00000 0.00000 2.85098 R12 2.07099 0.00000 0.00000 0.00000 0.00000 2.07099 R13 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 R14 2.52820 -0.00104 0.00000 0.00000 0.00000 2.52820 R15 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R16 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 A1 1.94317 0.00001 0.00000 0.00008 0.00008 1.94325 A2 1.91644 -0.00002 0.00000 -0.00001 -0.00001 1.91643 A3 1.90177 0.00002 0.00000 -0.00001 -0.00001 1.90176 A4 1.94407 0.00002 0.00000 -0.00004 -0.00004 1.94403 A5 1.90629 -0.00002 0.00000 -0.00003 -0.00003 1.90626 A6 1.84932 0.00000 0.00000 -0.00001 -0.00001 1.84931 A7 1.98591 -0.00009 0.00000 0.00005 0.00005 1.98596 A8 1.90292 0.00003 0.00000 0.00000 0.00000 1.90291 A9 1.88401 0.00003 0.00000 -0.00001 -0.00001 1.88400 A10 1.92880 0.00005 0.00000 -0.00002 -0.00002 1.92878 A11 1.90261 0.00001 0.00000 -0.00002 -0.00002 1.90259 A12 1.85450 -0.00001 0.00000 0.00000 0.00000 1.85449 A13 1.98591 -0.00009 0.00000 0.00005 0.00005 1.98596 A14 1.92880 0.00005 0.00000 -0.00002 -0.00002 1.92878 A15 1.90261 0.00001 0.00000 -0.00002 -0.00002 1.90259 A16 1.90292 0.00003 0.00000 0.00000 0.00000 1.90292 A17 1.88401 0.00003 0.00000 -0.00001 -0.00001 1.88400 A18 1.85450 -0.00001 0.00000 0.00000 0.00000 1.85450 A19 1.94317 0.00001 0.00000 0.00007 0.00007 1.94324 A20 1.91644 -0.00002 0.00000 -0.00001 -0.00001 1.91643 A21 1.90177 0.00002 0.00000 -0.00001 -0.00001 1.90176 A22 1.94407 0.00002 0.00000 -0.00004 -0.00004 1.94403 A23 1.90629 -0.00002 0.00000 -0.00002 -0.00002 1.90627 A24 1.84932 0.00000 0.00000 -0.00001 -0.00001 1.84931 A25 2.07860 0.00008 0.00000 0.00006 0.00006 2.07866 A26 2.08567 -0.00004 0.00000 -0.00003 -0.00003 2.08564 A27 2.11889 -0.00004 0.00000 -0.00003 -0.00003 2.11886 A28 2.07860 0.00008 0.00000 0.00006 0.00006 2.07866 A29 2.08567 -0.00004 0.00000 -0.00003 -0.00003 2.08564 A30 2.11889 -0.00004 0.00000 -0.00003 -0.00003 2.11886 D1 0.73379 -0.00004 0.00000 -0.00025 -0.00025 0.73354 D2 2.89543 -0.00002 0.00000 -0.00024 -0.00024 2.89519 D3 -1.38028 -0.00001 0.00000 -0.00025 -0.00025 -1.38053 D4 2.89506 -0.00003 0.00000 -0.00025 -0.00025 2.89481 D5 -1.22648 -0.00001 0.00000 -0.00023 -0.00023 -1.22672 D6 0.78100 0.00000 0.00000 -0.00025 -0.00025 0.78075 D7 -1.36982 -0.00003 0.00000 -0.00026 -0.00026 -1.37008 D8 0.79182 -0.00001 0.00000 -0.00025 -0.00025 0.79157 D9 2.79930 0.00000 0.00000 -0.00026 -0.00026 2.79904 D10 -0.77724 -0.00004 0.00000 0.00024 0.00024 -0.77700 D11 2.37098 -0.00002 0.00000 0.00023 0.00023 2.37122 D12 -2.92276 -0.00003 0.00000 0.00022 0.00022 -2.92254 D13 0.22547 -0.00001 0.00000 0.00021 0.00021 0.22568 D14 1.32370 -0.00003 0.00000 0.00026 0.00026 1.32397 D15 -1.81125 0.00000 0.00000 0.00025 0.00025 -1.81100 D16 0.00002 0.00000 0.00000 0.00003 0.00003 0.00005 D17 2.14758 0.00001 0.00000 0.00006 0.00006 2.14763 D18 -2.10363 0.00002 0.00000 0.00003 0.00003 -2.10360 D19 -2.14754 -0.00001 0.00000 0.00001 0.00001 -2.14753 D20 0.00002 0.00000 0.00000 0.00004 0.00004 0.00006 D21 2.03200 0.00001 0.00000 0.00001 0.00001 2.03201 D22 2.10367 -0.00002 0.00000 0.00004 0.00004 2.10371 D23 -2.03196 -0.00001 0.00000 0.00007 0.00007 -2.03189 D24 0.00002 0.00000 0.00000 0.00004 0.00004 0.00006 D25 -0.73381 0.00004 0.00000 0.00020 0.00020 -0.73361 D26 -2.89508 0.00003 0.00000 0.00020 0.00020 -2.89488 D27 1.36980 0.00003 0.00000 0.00022 0.00022 1.37001 D28 -2.89545 0.00002 0.00000 0.00019 0.00019 -2.89526 D29 1.22646 0.00001 0.00000 0.00019 0.00019 1.22665 D30 -0.79184 0.00001 0.00000 0.00020 0.00020 -0.79164 D31 1.38025 0.00001 0.00000 0.00020 0.00020 1.38045 D32 -0.78102 0.00000 0.00000 0.00020 0.00020 -0.78082 D33 -2.79933 0.00000 0.00000 0.00021 0.00021 -2.79911 D34 0.77725 0.00004 0.00000 -0.00024 -0.00024 0.77701 D35 -2.37098 0.00002 0.00000 -0.00022 -0.00022 -2.37120 D36 2.92276 0.00003 0.00000 -0.00022 -0.00022 2.92254 D37 -0.22547 0.00001 0.00000 -0.00020 -0.00020 -0.22566 D38 -1.32370 0.00003 0.00000 -0.00026 -0.00026 -1.32396 D39 1.81126 0.00000 0.00000 -0.00024 -0.00024 1.81102 D40 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D41 3.13483 -0.00002 0.00000 0.00002 0.00002 3.13485 D42 -3.13483 0.00002 0.00000 -0.00001 -0.00001 -3.13484 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000649 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-3.659362D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5494 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5087 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0959 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1017 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5554 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0965 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0959 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5494 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0965 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0959 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5087 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0959 -DE/DX = 0.0 ! ! R13 R(4,16) 1.1017 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3379 -DE/DX = -0.001 ! ! R15 R(5,11) 1.0882 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0882 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.3356 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.8039 -DE/DX = 0.0 ! ! A3 A(2,1,15) 108.9634 -DE/DX = 0.0 ! ! A4 A(6,1,7) 111.3868 -DE/DX = 0.0 ! ! A5 A(6,1,15) 109.2223 -DE/DX = 0.0 ! ! A6 A(7,1,15) 105.9581 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.7841 -DE/DX = -0.0001 ! ! A8 A(1,2,8) 109.029 -DE/DX = 0.0 ! ! A9 A(1,2,14) 107.9458 -DE/DX = 0.0 ! ! A10 A(3,2,8) 110.512 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.0116 -DE/DX = 0.0 ! ! A12 A(8,2,14) 106.2549 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.7841 -DE/DX = -0.0001 ! ! A14 A(2,3,9) 110.512 -DE/DX = 0.0 ! ! A15 A(2,3,13) 109.0116 -DE/DX = 0.0 ! ! A16 A(4,3,9) 109.0291 -DE/DX = 0.0 ! ! A17 A(4,3,13) 107.9457 -DE/DX = 0.0 ! ! A18 A(9,3,13) 106.255 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.3354 -DE/DX = 0.0 ! ! A20 A(3,4,10) 109.8039 -DE/DX = 0.0 ! ! A21 A(3,4,16) 108.9635 -DE/DX = 0.0 ! ! A22 A(5,4,10) 111.3868 -DE/DX = 0.0 ! ! A23 A(5,4,16) 109.2224 -DE/DX = 0.0 ! ! A24 A(10,4,16) 105.9581 -DE/DX = 0.0 ! ! A25 A(4,5,6) 119.0952 -DE/DX = 0.0001 ! ! A26 A(4,5,11) 119.5002 -DE/DX = 0.0 ! ! A27 A(6,5,11) 121.4035 -DE/DX = 0.0 ! ! A28 A(1,6,5) 119.0952 -DE/DX = 0.0001 ! ! A29 A(1,6,12) 119.5002 -DE/DX = 0.0 ! ! A30 A(5,6,12) 121.4035 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 42.0431 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 165.8959 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -79.084 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 165.8748 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -70.2723 -DE/DX = 0.0 ! ! D6 D(7,1,2,14) 44.7478 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -78.4849 -DE/DX = 0.0 ! ! D8 D(15,1,2,8) 45.368 -DE/DX = 0.0 ! ! D9 D(15,1,2,14) 160.3881 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -44.5328 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 135.8474 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -167.4617 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 12.9184 -DE/DX = 0.0 ! ! D14 D(15,1,6,5) 75.8426 -DE/DX = 0.0 ! ! D15 D(15,1,6,12) -103.7772 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.0009 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 123.047 -DE/DX = 0.0 ! ! D18 D(1,2,3,13) -120.5291 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -123.045 -DE/DX = 0.0 ! ! D20 D(8,2,3,9) 0.0011 -DE/DX = 0.0 ! ! D21 D(8,2,3,13) 116.425 -DE/DX = 0.0 ! ! D22 D(14,2,3,4) 120.5312 -DE/DX = 0.0 ! ! D23 D(14,2,3,9) -116.4228 -DE/DX = 0.0 ! ! D24 D(14,2,3,13) 0.0011 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -42.0444 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -165.876 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) 78.4836 -DE/DX = 0.0 ! ! D28 D(9,3,4,5) -165.8973 -DE/DX = 0.0 ! ! D29 D(9,3,4,10) 70.2711 -DE/DX = 0.0 ! ! D30 D(9,3,4,16) -45.3694 -DE/DX = 0.0 ! ! D31 D(13,3,4,5) 79.0825 -DE/DX = 0.0 ! ! D32 D(13,3,4,10) -44.7491 -DE/DX = 0.0 ! ! D33 D(13,3,4,16) -160.3895 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 44.5329 -DE/DX = 0.0 ! ! D35 D(3,4,5,11) -135.847 -DE/DX = 0.0 ! ! D36 D(10,4,5,6) 167.4617 -DE/DX = 0.0 ! ! D37 D(10,4,5,11) -12.9182 -DE/DX = 0.0 ! ! D38 D(16,4,5,6) -75.8425 -DE/DX = 0.0 ! ! D39 D(16,4,5,11) 103.7775 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) 0.0002 -DE/DX = 0.0 ! ! D41 D(4,5,6,12) 179.6125 -DE/DX = 0.0 ! ! D42 D(11,5,6,1) -179.6124 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 13:35:59 2017.