Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5348. 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 15-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4 \Part 1 opt at BY level\Attempt 2\optoflastofircoptfreq.chk Default route: MaxDisk=10GB -------------------------------------------------- # opt=calcfc freq b3lyp/6-31g(d) geom=connectivity -------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=3,38=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=-5,140=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=3/3(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=-5/1,2,3; 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=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.06557 -1.36066 0. H -0.05819 -0.2948 -0.20136 H 0.8855 -1.76464 -0.33559 C -1.18671 -2.02597 -0.7573 H -1.1983 -3.10213 -0.70872 C -2.12354 -1.39399 -1.43102 H -2.90651 -1.921 -1.94223 H -2.14972 -0.32152 -1.49631 C -2.43354 -1.38912 2.6341 H -2.55551 -2.45558 2.68828 H -3.23991 -0.79764 3.02399 C -1.35772 -0.83881 2.11379 H -1.2752 0.23447 2.07043 C -0.19204 -1.5969 1.53106 H 0.7266 -1.26875 2.00938 H -0.30112 -2.65863 1.72467 Add virtual bond connecting atoms C14 and C1 Dist= 2.94D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0847 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0864 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5077 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.5543 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0773 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3157 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0734 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0748 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0748 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0734 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.3157 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.0773 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.5077 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0864 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0847 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.5822 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.2077 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.4358 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.3732 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 108.6007 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 111.5431 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 115.2241 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 125.082 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 119.6873 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 121.8343 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 121.8557 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 116.3095 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 116.3096 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 121.8556 calculate D2E/DX2 analytically ! ! A15 A(11,9,12) 121.8343 calculate D2E/DX2 analytically ! ! A16 A(9,12,13) 119.687 calculate D2E/DX2 analytically ! ! A17 A(9,12,14) 125.0825 calculate D2E/DX2 analytically ! ! A18 A(13,12,14) 115.2239 calculate D2E/DX2 analytically ! ! A19 A(1,14,12) 111.5433 calculate D2E/DX2 analytically ! ! A20 A(1,14,15) 108.6004 calculate D2E/DX2 analytically ! ! A21 A(1,14,16) 109.4363 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 109.3728 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 110.2077 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 107.5822 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 173.079 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -7.8657 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 55.0034 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -125.9413 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -65.1505 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 113.9047 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) 52.0642 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -68.5425 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 174.2806 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) 169.241 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) 48.6342 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) -68.5427 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) -70.1516 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 169.2416 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) 52.0647 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -179.2001 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.5221 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) -0.1839 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 179.5383 calculate D2E/DX2 analytically ! ! D20 D(10,9,12,13) 179.5386 calculate D2E/DX2 analytically ! ! D21 D(10,9,12,14) 0.5206 calculate D2E/DX2 analytically ! ! D22 D(11,9,12,13) -0.1838 calculate D2E/DX2 analytically ! ! D23 D(11,9,12,14) -179.2018 calculate D2E/DX2 analytically ! ! D24 D(9,12,14,1) 113.9192 calculate D2E/DX2 analytically ! ! D25 D(9,12,14,15) -125.9273 calculate D2E/DX2 analytically ! ! D26 D(9,12,14,16) -7.852 calculate D2E/DX2 analytically ! ! D27 D(13,12,14,1) -65.1378 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) 55.0157 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) 173.091 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065574 -1.360656 0.000000 2 1 0 -0.058189 -0.294800 -0.201361 3 1 0 0.885499 -1.764644 -0.335588 4 6 0 -1.186706 -2.025968 -0.757298 5 1 0 -1.198298 -3.102133 -0.708717 6 6 0 -2.123538 -1.393993 -1.431017 7 1 0 -2.906512 -1.920998 -1.942233 8 1 0 -2.149724 -0.321521 -1.496314 9 6 0 -2.433535 -1.389125 2.634095 10 1 0 -2.555509 -2.455579 2.688278 11 1 0 -3.239915 -0.797636 3.023991 12 6 0 -1.357723 -0.838813 2.113785 13 1 0 -1.275202 0.234467 2.070432 14 6 0 -0.192041 -1.596899 1.531059 15 1 0 0.726598 -1.268753 2.009379 16 1 0 -0.301115 -2.658628 1.724665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084735 0.000000 3 H 1.086446 1.751858 0.000000 4 C 1.507674 2.139991 2.130766 0.000000 5 H 2.195014 3.072194 2.504058 1.077323 0.000000 6 C 2.506818 2.643094 3.223608 1.315653 2.072566 7 H 3.486715 3.713233 4.121299 2.091129 2.415500 8 H 2.768112 2.460109 3.555625 2.092532 3.042585 9 C 3.542105 3.857412 4.469454 3.669019 3.954061 10 H 3.824326 4.388119 4.632676 3.732316 3.714785 11 H 4.420176 4.558412 5.407487 4.474664 4.838596 12 C 2.531809 2.710100 3.447990 3.111544 3.621402 13 H 2.879984 2.631024 3.801843 3.621251 4.343096 14 C 1.554332 2.171326 2.161851 2.531806 2.880083 15 H 2.161848 2.540049 2.402089 3.447987 3.801914 16 H 2.171332 3.058803 2.540060 2.710106 2.631156 6 7 8 9 10 6 C 0.000000 7 H 1.073371 0.000000 8 H 1.074777 1.824801 0.000000 9 C 4.076918 4.631347 4.275583 0.000000 10 H 4.275764 4.674464 4.714836 1.074774 0.000000 11 H 4.631310 5.102595 4.674223 1.073371 1.824799 12 C 3.668830 4.474501 3.731980 1.315651 2.092526 13 H 3.953694 4.838252 3.714242 2.072559 3.042576 14 C 3.541998 4.420085 3.824148 2.506822 2.768116 15 H 4.469372 5.407417 4.632534 3.223539 3.555515 16 H 3.857312 4.558326 4.387954 2.643089 2.460095 11 12 13 14 15 11 H 0.000000 12 C 2.091128 0.000000 13 H 2.415493 1.077320 0.000000 14 C 3.486718 1.507674 2.195009 0.000000 15 H 4.121239 2.130762 2.504117 1.086447 0.000000 16 H 3.713231 2.139991 3.072198 1.084735 1.751859 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 0.751027 1.097592 -0.200050 2 1 0 0.836855 1.046539 -1.280178 3 1 0 1.195032 2.035939 0.120466 4 6 0 1.493413 -0.050074 0.436195 5 1 0 1.559897 -0.014415 1.510872 6 6 0 2.026849 -1.060218 -0.216490 7 1 0 2.534490 -1.857858 0.291640 8 1 0 1.974642 -1.134636 -1.287416 9 6 0 -2.027008 -1.060067 0.216529 10 1 0 -1.974996 -1.134347 1.287470 11 1 0 -2.534664 -1.857709 -0.291583 12 6 0 -1.493331 -0.050079 -0.436197 13 1 0 -1.559629 -0.014557 -1.510888 14 6 0 -0.750937 1.097600 0.200015 15 1 0 -1.194936 2.035938 -0.120538 16 1 0 -0.836773 1.046584 1.280144 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3674821 2.3642052 1.8598650 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 219.7678978234 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= 3.88D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.608138768 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0091 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=19573697. 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= 7.41D-02 7.75D-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= 4.16D-03 1.72D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.43D-05 8.04D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.01D-08 4.24D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.16D-11 8.62D-07. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.03D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 244 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 -- -10.18364 -10.18346 -10.17910 -10.17909 -10.16715 Alpha occ. eigenvalues -- -10.16715 -0.80985 -0.76571 -0.71165 -0.63094 Alpha occ. eigenvalues -- -0.55265 -0.55252 -0.47122 -0.45672 -0.43297 Alpha occ. eigenvalues -- -0.42386 -0.39847 -0.36415 -0.35811 -0.33373 Alpha occ. eigenvalues -- -0.32826 -0.25246 -0.24991 Alpha virt. eigenvalues -- 0.02673 0.03428 0.11702 0.11789 0.13371 Alpha virt. eigenvalues -- 0.15107 0.15825 0.17578 0.18526 0.19617 Alpha virt. eigenvalues -- 0.19977 0.20049 0.23452 0.29839 0.31134 Alpha virt. eigenvalues -- 0.37308 0.38997 0.48007 0.49687 0.51594 Alpha virt. eigenvalues -- 0.53219 0.54075 0.58482 0.62803 0.64299 Alpha virt. eigenvalues -- 0.65281 0.66791 0.67018 0.68371 0.72227 Alpha virt. eigenvalues -- 0.75284 0.77914 0.81654 0.86031 0.86722 Alpha virt. eigenvalues -- 0.86762 0.89260 0.90961 0.92207 0.93402 Alpha virt. eigenvalues -- 0.94795 0.96946 0.99352 0.99551 1.10928 Alpha virt. eigenvalues -- 1.12326 1.17651 1.23085 1.35300 1.35921 Alpha virt. eigenvalues -- 1.42828 1.49355 1.50224 1.59205 1.61589 Alpha virt. eigenvalues -- 1.67706 1.71610 1.77207 1.86408 1.89922 Alpha virt. eigenvalues -- 1.91094 1.96051 2.00454 2.00578 2.03891 Alpha virt. eigenvalues -- 2.12638 2.18871 2.21955 2.22972 2.27090 Alpha virt. eigenvalues -- 2.31623 2.41587 2.44647 2.49134 2.53712 Alpha virt. eigenvalues -- 2.59368 2.63450 2.78184 2.80830 2.89522 Alpha virt. eigenvalues -- 2.91408 4.09235 4.17608 4.19078 4.37094 Alpha virt. eigenvalues -- 4.41344 4.50838 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.060757 0.370250 0.361337 0.402861 -0.059189 -0.034591 2 H 0.370250 0.594242 -0.035452 -0.038518 0.005592 -0.007036 3 H 0.361337 -0.035452 0.602548 -0.033830 -0.002593 0.001919 4 C 0.402861 -0.038518 -0.033830 4.742125 0.368926 0.699240 5 H -0.059189 0.005592 -0.002593 0.368926 0.615394 -0.048604 6 C -0.034591 -0.007036 0.001919 0.699240 -0.048604 4.985389 7 H 0.005562 0.000038 -0.000229 -0.024367 -0.009217 0.365755 8 H -0.013974 0.007132 0.000170 -0.034896 0.006716 0.370495 9 C -0.001933 0.000264 -0.000065 0.001907 0.000163 0.000466 10 H 0.000201 0.000034 -0.000012 0.000153 0.000026 0.000038 11 H -0.000132 -0.000001 0.000004 -0.000043 0.000000 0.000048 12 C -0.048502 -0.006054 0.005054 -0.001829 -0.000370 0.001909 13 H -0.001779 0.004035 -0.000090 -0.000370 0.000012 0.000163 14 C 0.340002 -0.038265 -0.035841 -0.048505 -0.001778 -0.001935 15 H -0.035842 -0.001708 -0.003919 0.005055 -0.000090 -0.000064 16 H -0.038263 0.005386 -0.001708 -0.006053 0.004034 0.000264 7 8 9 10 11 12 1 C 0.005562 -0.013974 -0.001933 0.000201 -0.000132 -0.048502 2 H 0.000038 0.007132 0.000264 0.000034 -0.000001 -0.006054 3 H -0.000229 0.000170 -0.000065 -0.000012 0.000004 0.005054 4 C -0.024367 -0.034896 0.001907 0.000153 -0.000043 -0.001829 5 H -0.009217 0.006716 0.000163 0.000026 0.000000 -0.000370 6 C 0.365755 0.370495 0.000466 0.000038 0.000048 0.001909 7 H 0.573038 -0.046091 0.000048 0.000000 -0.000001 -0.000043 8 H -0.046091 0.577315 0.000038 0.000001 0.000000 0.000153 9 C 0.000048 0.000038 4.985395 0.370495 0.365754 0.699240 10 H 0.000000 0.000001 0.370495 0.577315 -0.046092 -0.034895 11 H -0.000001 0.000000 0.365754 -0.046092 0.573039 -0.024366 12 C -0.000043 0.000153 0.699240 -0.034895 -0.024366 4.742112 13 H 0.000000 0.000026 -0.048604 0.006716 -0.009217 0.368925 14 C -0.000132 0.000201 -0.034589 -0.013975 0.005562 0.402863 15 H 0.000004 -0.000012 0.001918 0.000170 -0.000229 -0.033832 16 H -0.000001 0.000034 -0.007036 0.007133 0.000038 -0.038519 13 14 15 16 1 C -0.001779 0.340002 -0.035842 -0.038263 2 H 0.004035 -0.038265 -0.001708 0.005386 3 H -0.000090 -0.035841 -0.003919 -0.001708 4 C -0.000370 -0.048505 0.005055 -0.006053 5 H 0.000012 -0.001778 -0.000090 0.004034 6 C 0.000163 -0.001935 -0.000064 0.000264 7 H 0.000000 -0.000132 0.000004 -0.000001 8 H 0.000026 0.000201 -0.000012 0.000034 9 C -0.048604 -0.034589 0.001918 -0.007036 10 H 0.006716 -0.013975 0.000170 0.007133 11 H -0.009217 0.005562 -0.000229 0.000038 12 C 0.368925 0.402863 -0.033832 -0.038519 13 H 0.615398 -0.059192 -0.002591 0.005592 14 C -0.059192 5.060758 0.361336 0.370248 15 H -0.002591 0.361336 0.602548 -0.035451 16 H 0.005592 0.370248 -0.035451 0.594241 Mulliken charges: 1 1 C -0.306764 2 H 0.140061 3 H 0.142706 4 C -0.031855 5 H 0.120978 6 C -0.333457 7 H 0.135635 8 H 0.132692 9 C -0.333463 10 H 0.132693 11 H 0.135634 12 C -0.031847 13 H 0.120975 14 C -0.306758 15 H 0.142709 16 H 0.140060 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023997 4 C 0.089123 6 C -0.065130 9 C -0.065136 12 C 0.089129 14 C -0.023988 APT charges: 1 1 C -0.845291 2 H 0.343158 3 H 0.476732 4 C -0.677172 5 H 0.385170 6 C -0.601985 7 H 0.568213 8 H 0.351172 9 C -0.601951 10 H 0.351208 11 H 0.568210 12 C -0.677203 13 H 0.385133 14 C -0.845277 15 H 0.476728 16 H 0.343153 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.025401 4 C -0.292002 6 C 0.317400 9 C 0.317467 12 C -0.292070 14 C -0.025395 Electronic spatial extent (au): = 710.0758 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4114 Z= 0.0000 Tot= 0.4114 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6651 YY= -37.0882 ZZ= -35.7263 XY= 0.0002 XZ= 0.5284 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8386 YY= 0.7383 ZZ= 2.1002 XY= 0.0002 XZ= 0.5284 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0009 YYY= 0.8144 ZZZ= 0.0001 XYY= 0.0004 XXY= -5.1413 XXZ= 0.0017 XZZ= -0.0001 YZZ= -0.6882 YYZ= -0.0003 XYZ= 0.2378 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -641.8275 YYYY= -266.7479 ZZZZ= -98.8149 XXXY= 0.0040 XXXZ= 4.8751 YYYX= -0.0011 YYYZ= 0.0003 ZZZX= -0.0242 ZZZY= 0.0007 XXYY= -131.8655 XXZZ= -112.0650 YYZZ= -62.5246 XXYZ= -0.0003 YYXZ= 2.5522 ZZXY= 0.0002 N-N= 2.197678978234D+02 E-N=-9.818219693611D+02 KE= 2.325009065805D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 67.509 0.003 98.866 -7.297 0.002 85.088 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 -0.008784852 -0.008602295 0.005333591 2 1 0.000534454 0.007991731 -0.002141993 3 1 0.007669513 -0.002399751 -0.002381769 4 6 0.017414728 0.002125562 0.009165649 5 1 -0.000572882 -0.010030075 0.000393228 6 6 -0.008732824 0.004487969 -0.006515595 7 1 -0.007406533 -0.004732794 -0.004872333 8 1 -0.000051083 0.009716752 -0.000678928 9 6 -0.009953032 -0.003729784 0.005091459 10 1 -0.000935560 -0.009679047 0.000605307 11 1 -0.007653673 0.005343882 0.003722765 12 6 0.018375720 -0.003577676 -0.006436268 13 1 0.000302800 0.010043154 -0.000415449 14 6 -0.007153491 0.009248862 -0.006550255 15 1 0.007388097 0.001788959 0.003531167 16 1 -0.000441384 -0.007995448 0.002149425 ------------------------------------------------------------------- Cartesian Forces: Max 0.018375720 RMS 0.006911171 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022258235 RMS 0.005365304 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00098 0.00231 0.00342 0.01902 0.01957 Eigenvalues --- 0.03202 0.03272 0.03984 0.04038 0.04279 Eigenvalues --- 0.04551 0.04602 0.04827 0.07401 0.07971 Eigenvalues --- 0.10508 0.10942 0.11083 0.11405 0.11653 Eigenvalues --- 0.11925 0.13480 0.13741 0.16598 0.17377 Eigenvalues --- 0.19966 0.20521 0.26999 0.31038 0.31733 Eigenvalues --- 0.35376 0.35445 0.36157 0.36324 0.37926 Eigenvalues --- 0.37947 0.38737 0.38739 0.39220 0.39229 Eigenvalues --- 0.70780 0.70939 RFO step: Lambda=-4.42150903D-03 EMin= 9.79894965D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08330872 RMS(Int)= 0.00140514 Iteration 2 RMS(Cart)= 0.00252390 RMS(Int)= 0.00005820 Iteration 3 RMS(Cart)= 0.00000340 RMS(Int)= 0.00005817 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04985 0.00825 0.00000 0.02381 0.02381 2.07366 R2 2.05309 0.00834 0.00000 0.02403 0.02403 2.07711 R3 2.84909 0.00009 0.00000 -0.00637 -0.00637 2.84272 R4 2.93726 0.00146 0.00000 -0.00604 -0.00604 2.93122 R5 2.03584 0.01004 0.00000 0.02619 0.02619 2.06204 R6 2.48622 0.02226 0.00000 0.03107 0.03107 2.51730 R7 2.02838 0.01005 0.00000 0.02425 0.02425 2.05263 R8 2.03103 0.00974 0.00000 0.02449 0.02449 2.05552 R9 2.03103 0.00974 0.00000 0.02449 0.02449 2.05552 R10 2.02838 0.01005 0.00000 0.02425 0.02425 2.05263 R11 2.48622 0.02226 0.00000 0.03108 0.03108 2.51730 R12 2.03584 0.01005 0.00000 0.02620 0.02620 2.06204 R13 2.84909 0.00009 0.00000 -0.00637 -0.00637 2.84272 R14 2.05309 0.00834 0.00000 0.02402 0.02402 2.07711 R15 2.04985 0.00825 0.00000 0.02381 0.02381 2.07366 A1 1.87766 0.00028 0.00000 -0.01428 -0.01436 1.86331 A2 1.92349 -0.00192 0.00000 -0.00799 -0.00818 1.91530 A3 1.91002 -0.00077 0.00000 0.00180 0.00169 1.91171 A4 1.90892 -0.00112 0.00000 -0.00019 -0.00015 1.90877 A5 1.89544 -0.00201 0.00000 -0.01319 -0.01327 1.88217 A6 1.94679 0.00535 0.00000 0.03209 0.03200 1.97879 A7 2.01104 -0.00036 0.00000 0.00594 0.00594 2.01698 A8 2.18309 0.00157 0.00000 0.00597 0.00596 2.18906 A9 2.08894 -0.00120 0.00000 -0.01182 -0.01182 2.07711 A10 2.12641 0.00038 0.00000 0.00073 0.00073 2.12714 A11 2.12678 -0.00029 0.00000 -0.00335 -0.00335 2.12343 A12 2.02998 -0.00008 0.00000 0.00264 0.00263 2.03262 A13 2.02998 -0.00008 0.00000 0.00264 0.00263 2.03262 A14 2.12678 -0.00029 0.00000 -0.00335 -0.00335 2.12343 A15 2.12641 0.00038 0.00000 0.00073 0.00073 2.12714 A16 2.08893 -0.00120 0.00000 -0.01181 -0.01182 2.07711 A17 2.18310 0.00156 0.00000 0.00596 0.00596 2.18906 A18 2.01104 -0.00036 0.00000 0.00594 0.00594 2.01697 A19 1.94680 0.00535 0.00000 0.03209 0.03200 1.97879 A20 1.89543 -0.00201 0.00000 -0.01319 -0.01327 1.88217 A21 1.91002 -0.00077 0.00000 0.00179 0.00169 1.91171 A22 1.90891 -0.00112 0.00000 -0.00019 -0.00015 1.90877 A23 1.92349 -0.00192 0.00000 -0.00799 -0.00818 1.91530 A24 1.87766 0.00028 0.00000 -0.01428 -0.01436 1.86330 D1 3.02080 -0.00072 0.00000 0.02692 0.02693 3.04773 D2 -0.13728 -0.00063 0.00000 0.03340 0.03344 -0.10385 D3 0.95999 0.00075 0.00000 0.04922 0.04924 1.00923 D4 -2.19809 0.00084 0.00000 0.05570 0.05575 -2.14234 D5 -1.13709 0.00060 0.00000 0.04541 0.04534 -1.09175 D6 1.98801 0.00069 0.00000 0.05189 0.05185 2.03986 D7 0.90869 0.00062 0.00000 0.03473 0.03469 0.94338 D8 -1.19629 -0.00001 0.00000 0.02360 0.02368 -1.17261 D9 3.04177 0.00123 0.00000 0.04723 0.04731 3.08908 D10 2.95381 -0.00061 0.00000 0.01110 0.01107 2.96488 D11 0.84883 -0.00124 0.00000 -0.00003 0.00006 0.84888 D12 -1.19630 -0.00001 0.00000 0.02360 0.02368 -1.17261 D13 -1.22438 0.00002 0.00000 0.02223 0.02207 -1.20231 D14 2.95382 -0.00061 0.00000 0.01110 0.01106 2.96488 D15 0.90870 0.00062 0.00000 0.03473 0.03468 0.94339 D16 -3.12763 -0.00007 0.00000 -0.00832 -0.00830 -3.13593 D17 0.00911 0.00010 0.00000 -0.00318 -0.00316 0.00595 D18 -0.00321 0.00003 0.00000 -0.00141 -0.00143 -0.00464 D19 3.13353 0.00020 0.00000 0.00373 0.00371 3.13725 D20 3.13354 0.00020 0.00000 0.00372 0.00370 3.13724 D21 0.00909 0.00010 0.00000 -0.00318 -0.00316 0.00593 D22 -0.00321 0.00003 0.00000 -0.00141 -0.00143 -0.00464 D23 -3.12766 -0.00007 0.00000 -0.00831 -0.00829 -3.13595 D24 1.98827 0.00069 0.00000 0.05180 0.05176 2.04002 D25 -2.19785 0.00084 0.00000 0.05561 0.05566 -2.14219 D26 -0.13704 -0.00063 0.00000 0.03332 0.03335 -0.10369 D27 -1.13687 0.00060 0.00000 0.04534 0.04526 -1.09160 D28 0.96020 0.00075 0.00000 0.04915 0.04917 1.00937 D29 3.02101 -0.00072 0.00000 0.02685 0.02686 3.04787 Item Value Threshold Converged? Maximum Force 0.022258 0.000450 NO RMS Force 0.005365 0.000300 NO Maximum Displacement 0.295129 0.001800 NO RMS Displacement 0.084199 0.001200 NO Predicted change in Energy=-2.304443D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089962 -1.372959 -0.002170 2 1 0 -0.056717 -0.298780 -0.223926 3 1 0 0.874424 -1.792540 -0.321643 4 6 0 -1.199353 -2.019427 -0.785914 5 1 0 -1.260317 -3.106052 -0.707099 6 6 0 -2.091067 -1.375160 -1.537078 7 1 0 -2.873790 -1.901050 -2.076173 8 1 0 -2.072897 -0.292729 -1.642827 9 6 0 -2.419124 -1.409868 2.743705 10 1 0 -2.504346 -2.489570 2.844454 11 1 0 -3.229571 -0.819350 3.161203 12 6 0 -1.375020 -0.844139 2.140152 13 1 0 -1.335701 0.243355 2.059567 14 6 0 -0.215386 -1.582648 1.529598 15 1 0 0.720076 -1.240131 1.994083 16 1 0 -0.302733 -2.654631 1.747228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097333 0.000000 3 H 1.099160 1.762921 0.000000 4 C 1.504302 2.140577 2.137190 0.000000 5 H 2.206868 3.092391 2.535944 1.091184 0.000000 6 C 2.521977 2.649819 3.231970 1.332096 2.091650 7 H 3.511420 3.732826 4.139959 2.117196 2.435095 8 H 2.791179 2.465420 3.561132 2.116332 3.074192 9 C 3.600860 3.952508 4.515557 3.783862 4.015958 10 H 3.896067 4.495042 4.682532 3.886336 3.813291 11 H 4.491164 4.668735 5.469926 4.598010 4.906192 12 C 2.553541 2.761196 3.466972 3.158168 3.638165 13 H 2.900879 2.672836 3.834016 3.638067 4.344956 14 C 1.551133 2.179068 2.158433 2.553539 2.900940 15 H 2.158433 2.531623 2.385700 3.466972 3.834058 16 H 2.179071 3.081559 2.531625 2.761199 2.672913 6 7 8 9 10 6 C 0.000000 7 H 1.086204 0.000000 8 H 1.087736 1.848219 0.000000 9 C 4.293475 4.866128 4.539772 0.000000 10 H 4.539882 4.969448 5.014772 1.087735 0.000000 11 H 4.866103 5.359735 4.969298 1.086204 1.848219 12 C 3.783745 4.597909 3.886131 1.332096 2.116332 13 H 4.015722 4.905969 3.812947 2.091649 3.074191 14 C 3.600796 4.491111 3.895961 2.521978 2.791181 15 H 4.515513 5.469888 4.682454 3.231922 3.561057 16 H 3.952448 4.668684 4.494945 2.649814 2.465411 11 12 13 14 15 11 H 0.000000 12 C 2.117196 0.000000 13 H 2.435094 1.091184 0.000000 14 C 3.511420 1.504301 2.206867 0.000000 15 H 4.139919 2.137188 2.535988 1.099160 0.000000 16 H 3.732822 2.140577 3.092394 1.097333 1.762920 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 0.755561 1.077001 -0.175129 2 1 0 0.879549 1.049833 -1.265096 3 1 0 1.180892 2.030473 0.168580 4 6 0 1.513352 -0.061732 0.450942 5 1 0 1.530473 -0.072546 1.541938 6 6 0 2.135941 -1.033299 -0.214581 7 1 0 2.663228 -1.832848 0.297794 8 1 0 2.142870 -1.066997 -1.301773 9 6 0 -2.136029 -1.033213 0.214610 10 1 0 -2.143076 -1.066807 1.301804 11 1 0 -2.663318 -1.832774 -0.297746 12 6 0 -1.513301 -0.061754 -0.450941 13 1 0 -1.530304 -0.072674 -1.541937 14 6 0 -0.755516 1.076999 0.175100 15 1 0 -1.180855 2.030459 -0.168637 16 1 0 -0.879507 1.049863 1.265067 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5205414 2.2049855 1.7796752 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 217.3764301205 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= 3.94D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 1 opt at BY level\Attempt 2\optoflastofircoptfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000003 0.005680 -0.000008 Ang= -0.65 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.610495688 A.U. after 12 cycles NFock= 12 Conv=0.57D-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 -0.000571006 -0.000312033 0.000238887 2 1 0.000207084 0.000408728 0.000004828 3 1 0.000373299 -0.000017300 -0.000308061 4 6 0.000811603 0.000087481 0.000541092 5 1 -0.000226901 -0.000467164 0.000230422 6 6 -0.000279007 0.000255204 -0.000621161 7 1 -0.000301100 -0.000221975 -0.000251155 8 1 0.000008825 0.000445736 -0.000040761 9 6 -0.000390010 -0.000228063 0.000569808 10 1 -0.000033287 -0.000444926 0.000038976 11 1 -0.000316821 0.000247060 0.000203967 12 6 0.000874833 -0.000155972 -0.000412340 13 1 -0.000150789 0.000482653 -0.000258931 14 6 -0.000501133 0.000355333 -0.000320864 15 1 0.000322492 -0.000010723 0.000360926 16 1 0.000171919 -0.000424041 0.000024367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874833 RMS 0.000361672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001123010 RMS 0.000291927 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.36D-03 DEPred=-2.30D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 5.0454D-01 6.1759D-01 Trust test= 1.02D+00 RLast= 2.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00098 0.00231 0.00342 0.01902 0.01957 Eigenvalues --- 0.03202 0.03272 0.03984 0.04037 0.04278 Eigenvalues --- 0.04550 0.04602 0.04813 0.07398 0.07967 Eigenvalues --- 0.10506 0.10941 0.11083 0.11398 0.11653 Eigenvalues --- 0.11926 0.13479 0.13739 0.16598 0.17384 Eigenvalues --- 0.19878 0.20519 0.26937 0.31038 0.31744 Eigenvalues --- 0.35376 0.35422 0.36081 0.36157 0.37762 Eigenvalues --- 0.37947 0.38703 0.38739 0.39056 0.39220 Eigenvalues --- 0.69784 0.70780 RFO step: Lambda=-4.37084238D-04 EMin= 9.82210272D-04 Quartic linear search produced a step of 0.09284. Iteration 1 RMS(Cart)= 0.14988824 RMS(Int)= 0.00854275 Iteration 2 RMS(Cart)= 0.01165988 RMS(Int)= 0.00004258 Iteration 3 RMS(Cart)= 0.00004951 RMS(Int)= 0.00001228 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07366 0.00040 0.00221 -0.00053 0.00168 2.07534 R2 2.07711 0.00042 0.00223 0.00029 0.00253 2.07964 R3 2.84272 0.00003 -0.00059 0.00060 0.00000 2.84272 R4 2.93122 0.00022 -0.00056 -0.00685 -0.00741 2.92381 R5 2.06204 0.00050 0.00243 -0.00099 0.00144 2.06348 R6 2.51730 0.00112 0.00288 -0.00145 0.00143 2.51873 R7 2.05263 0.00045 0.00225 -0.00123 0.00102 2.05365 R8 2.05552 0.00044 0.00227 -0.00090 0.00138 2.05690 R9 2.05552 0.00044 0.00227 -0.00090 0.00138 2.05690 R10 2.05263 0.00045 0.00225 -0.00123 0.00102 2.05365 R11 2.51730 0.00112 0.00289 -0.00145 0.00143 2.51873 R12 2.06204 0.00050 0.00243 -0.00099 0.00144 2.06348 R13 2.84272 0.00003 -0.00059 0.00060 0.00001 2.84273 R14 2.07711 0.00042 0.00223 0.00029 0.00252 2.07964 R15 2.07366 0.00040 0.00221 -0.00053 0.00168 2.07534 A1 1.86331 -0.00004 -0.00133 -0.00320 -0.00455 1.85876 A2 1.91530 -0.00008 -0.00076 -0.00118 -0.00198 1.91333 A3 1.91171 -0.00006 0.00016 0.00222 0.00236 1.91407 A4 1.90877 -0.00014 -0.00001 -0.00091 -0.00092 1.90785 A5 1.88217 -0.00014 -0.00123 -0.00062 -0.00185 1.88031 A6 1.97879 0.00044 0.00297 0.00329 0.00625 1.98504 A7 2.01698 0.00000 0.00055 -0.00039 0.00014 2.01711 A8 2.18906 0.00008 0.00055 -0.00021 0.00031 2.18937 A9 2.07711 -0.00008 -0.00110 0.00071 -0.00042 2.07670 A10 2.12714 -0.00001 0.00007 -0.00043 -0.00037 2.12677 A11 2.12343 0.00000 -0.00031 0.00060 0.00029 2.12372 A12 2.03262 0.00001 0.00024 -0.00017 0.00008 2.03270 A13 2.03262 0.00001 0.00024 -0.00017 0.00008 2.03269 A14 2.12343 0.00000 -0.00031 0.00060 0.00029 2.12372 A15 2.12714 -0.00001 0.00007 -0.00043 -0.00037 2.12677 A16 2.07711 -0.00008 -0.00110 0.00071 -0.00042 2.07669 A17 2.18906 0.00008 0.00055 -0.00022 0.00031 2.18937 A18 2.01697 0.00000 0.00055 -0.00038 0.00014 2.01712 A19 1.97879 0.00044 0.00297 0.00329 0.00625 1.98504 A20 1.88217 -0.00014 -0.00123 -0.00061 -0.00185 1.88031 A21 1.91171 -0.00006 0.00016 0.00222 0.00236 1.91407 A22 1.90877 -0.00014 -0.00001 -0.00090 -0.00092 1.90785 A23 1.91530 -0.00008 -0.00076 -0.00118 -0.00197 1.91333 A24 1.86330 -0.00004 -0.00133 -0.00320 -0.00455 1.85876 D1 3.04773 0.00006 0.00250 0.12862 0.13112 -3.10433 D2 -0.10385 0.00011 0.00310 0.14180 0.14491 0.04107 D3 1.00923 0.00025 0.00457 0.13369 0.13826 1.14749 D4 -2.14234 0.00029 0.00518 0.14688 0.15206 -1.99029 D5 -1.09175 0.00023 0.00421 0.13294 0.13714 -0.95461 D6 2.03986 0.00027 0.00481 0.14613 0.15093 2.19079 D7 0.94338 0.00012 0.00322 0.08784 0.09106 1.03444 D8 -1.17261 0.00012 0.00220 0.08731 0.08952 -1.08309 D9 3.08908 0.00028 0.00439 0.09028 0.09469 -3.09942 D10 2.96488 -0.00004 0.00103 0.08488 0.08589 3.05077 D11 0.84888 -0.00004 0.00001 0.08435 0.08436 0.93325 D12 -1.17261 0.00012 0.00220 0.08731 0.08952 -1.08309 D13 -1.20231 -0.00003 0.00205 0.08540 0.08743 -1.11488 D14 2.96488 -0.00004 0.00103 0.08487 0.08589 3.05077 D15 0.94339 0.00012 0.00322 0.08784 0.09105 1.03444 D16 -3.13593 -0.00005 -0.00077 -0.01303 -0.01379 3.13346 D17 0.00595 -0.00002 -0.00029 -0.01410 -0.01439 -0.00844 D18 -0.00464 -0.00001 -0.00013 0.00057 0.00043 -0.00420 D19 3.13725 0.00002 0.00034 -0.00050 -0.00016 3.13709 D20 3.13724 0.00002 0.00034 -0.00050 -0.00016 3.13708 D21 0.00593 -0.00002 -0.00029 -0.01409 -0.01438 -0.00845 D22 -0.00464 -0.00001 -0.00013 0.00057 0.00044 -0.00420 D23 -3.13595 -0.00005 -0.00077 -0.01301 -0.01378 3.13345 D24 2.04002 0.00027 0.00481 0.14599 0.15079 2.19081 D25 -2.14219 0.00029 0.00517 0.14674 0.15191 -1.99027 D26 -0.10369 0.00011 0.00310 0.14167 0.14477 0.04108 D27 -1.09160 0.00023 0.00420 0.13281 0.13701 -0.95460 D28 1.00937 0.00025 0.00456 0.13356 0.13813 1.14750 D29 3.04787 0.00006 0.00249 0.12849 0.13099 -3.10433 Item Value Threshold Converged? Maximum Force 0.001123 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.497926 0.001800 NO RMS Displacement 0.148128 0.001200 NO Predicted change in Energy=-2.568977D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117441 -1.380071 -0.003362 2 1 0 -0.034459 -0.309810 -0.235204 3 1 0 0.827853 -1.843505 -0.323893 4 6 0 -1.255134 -1.979417 -0.783984 5 1 0 -1.448087 -3.038019 -0.598290 6 6 0 -2.017307 -1.328352 -1.662453 7 1 0 -2.821701 -1.822357 -2.200900 8 1 0 -1.866294 -0.272189 -1.878023 9 6 0 -2.369223 -1.461712 2.878472 10 1 0 -2.338135 -2.525259 3.107945 11 1 0 -3.203484 -0.901247 3.291878 12 6 0 -1.432863 -0.879536 2.129604 13 1 0 -1.509600 0.190001 1.923325 14 6 0 -0.242036 -1.573321 1.526671 15 1 0 0.677999 -1.185540 1.989544 16 1 0 -0.281573 -2.645344 1.761829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098224 0.000000 3 H 1.100496 1.761723 0.000000 4 C 1.504304 2.139812 2.137519 0.000000 5 H 2.207566 3.094075 2.584968 1.091948 0.000000 6 C 2.522845 2.646914 3.186230 1.332855 2.092706 7 H 3.512522 3.731016 4.104004 2.118125 2.435777 8 H 2.792891 2.460871 3.484649 2.117797 3.076106 9 C 3.658163 4.058692 4.541167 3.863004 3.926972 10 H 3.990384 4.625125 4.718662 4.076511 3.845944 11 H 4.539993 4.778370 5.496665 4.644477 4.772905 12 C 2.555468 2.805787 3.472710 3.119347 3.478604 13 H 2.848746 2.661785 3.827378 3.478599 4.096638 14 C 1.547213 2.178015 2.154587 2.555466 2.848746 15 H 2.154586 2.494795 2.409847 3.472708 3.827376 16 H 2.178016 3.082844 2.494796 2.805787 2.661787 6 7 8 9 10 6 C 0.000000 7 H 1.086746 0.000000 8 H 1.088465 1.849344 0.000000 9 C 4.556493 5.112223 4.928706 0.000000 10 H 4.928713 5.376964 5.491706 1.088465 0.000000 11 H 5.112224 5.582546 5.376957 1.086746 1.849344 12 C 3.862992 4.644465 4.076495 1.332855 2.117798 13 H 3.926954 4.772885 3.845919 2.092705 3.076107 14 C 3.658156 4.539986 3.990375 2.522846 2.792892 15 H 4.541162 5.496659 4.718655 3.186225 3.484643 16 H 4.058688 4.778366 4.625119 2.646915 2.460873 11 12 13 14 15 11 H 0.000000 12 C 2.118124 0.000000 13 H 2.435776 1.091948 0.000000 14 C 3.512523 1.504306 2.207569 0.000000 15 H 4.103999 2.137521 2.584974 1.100496 0.000000 16 H 3.731017 2.139814 3.094078 1.098224 1.761722 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 0.761157 1.054645 -0.138241 2 1 0 0.940080 1.076445 -1.221572 3 1 0 1.175236 1.990787 0.265824 4 6 0 1.487068 -0.113952 0.470336 5 1 0 1.345352 -0.249293 1.544557 6 6 0 2.270282 -0.966390 -0.190290 7 1 0 2.773914 -1.788771 0.310769 8 1 0 2.438785 -0.875004 -1.261743 9 6 0 -2.270290 -0.966381 0.190294 10 1 0 -2.438800 -0.874987 1.261744 11 1 0 -2.773925 -1.788763 -0.310762 12 6 0 -1.487063 -0.113957 -0.470336 13 1 0 -1.345342 -0.249311 -1.544554 14 6 0 -0.761153 1.054645 0.138237 15 1 0 -1.175233 1.990784 -0.265832 16 1 0 -0.940077 1.076452 1.221568 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8872984 2.0679275 1.7174079 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 216.5530436699 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= 3.68D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 1 opt at BY level\Attempt 2\optoflastofircoptfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 -0.000009 0.013488 -0.000007 Ang= -1.55 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.610675239 A.U. after 12 cycles NFock= 12 Conv=0.54D-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 0.000042889 0.000307934 -0.000244635 2 1 0.000065162 -0.000029651 -0.000002492 3 1 -0.000007197 0.000089611 -0.000054726 4 6 0.000160988 -0.000523800 0.000157426 5 1 -0.000066289 -0.000001276 -0.000017693 6 6 -0.000176330 0.000228973 -0.000048393 7 1 0.000019414 -0.000028079 -0.000045151 8 1 -0.000017009 0.000021070 0.000006090 9 6 -0.000199767 -0.000213696 0.000019634 10 1 -0.000017338 -0.000019614 -0.000008719 11 1 0.000014488 0.000026712 0.000047680 12 6 0.000225314 0.000507336 -0.000127779 13 1 -0.000067696 0.000006800 0.000007292 14 6 -0.000020001 -0.000308534 0.000246546 15 1 -0.000022606 -0.000088236 0.000052482 16 1 0.000065979 0.000024450 0.000012438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523800 RMS 0.000157053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000266695 RMS 0.000098934 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 DE= -1.80D-04 DEPred=-2.57D-04 R= 6.99D-01 TightC=F SS= 1.41D+00 RLast= 5.62D-01 DXNew= 8.4853D-01 1.6862D+00 Trust test= 6.99D-01 RLast= 5.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00158 0.00231 0.00336 0.01902 0.01959 Eigenvalues --- 0.03202 0.03270 0.03984 0.04036 0.04277 Eigenvalues --- 0.04550 0.04590 0.04793 0.07397 0.07966 Eigenvalues --- 0.10505 0.10941 0.11083 0.11396 0.11652 Eigenvalues --- 0.11931 0.13479 0.13737 0.16598 0.17404 Eigenvalues --- 0.20012 0.20518 0.26918 0.31037 0.31741 Eigenvalues --- 0.35376 0.35408 0.35965 0.36157 0.37688 Eigenvalues --- 0.37947 0.38684 0.38739 0.39010 0.39220 Eigenvalues --- 0.69302 0.70780 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.16211698D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81288 0.18712 Iteration 1 RMS(Cart)= 0.02859474 RMS(Int)= 0.00032026 Iteration 2 RMS(Cart)= 0.00044186 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07534 -0.00002 -0.00031 0.00015 -0.00017 2.07518 R2 2.07964 -0.00003 -0.00047 0.00024 -0.00023 2.07940 R3 2.84272 0.00015 0.00000 0.00035 0.00035 2.84307 R4 2.92381 0.00026 0.00139 0.00089 0.00227 2.92608 R5 2.06348 0.00001 -0.00027 0.00025 -0.00002 2.06346 R6 2.51873 0.00027 -0.00027 0.00071 0.00044 2.51917 R7 2.05365 0.00002 -0.00019 0.00030 0.00011 2.05376 R8 2.05690 0.00002 -0.00026 0.00026 0.00000 2.05690 R9 2.05690 0.00002 -0.00026 0.00026 0.00000 2.05690 R10 2.05365 0.00002 -0.00019 0.00030 0.00011 2.05376 R11 2.51873 0.00027 -0.00027 0.00071 0.00044 2.51917 R12 2.06348 0.00001 -0.00027 0.00025 -0.00002 2.06346 R13 2.84273 0.00015 0.00000 0.00035 0.00035 2.84307 R14 2.07964 -0.00003 -0.00047 0.00024 -0.00023 2.07940 R15 2.07534 -0.00002 -0.00032 0.00015 -0.00017 2.07518 A1 1.85876 -0.00008 0.00085 -0.00101 -0.00016 1.85860 A2 1.91333 0.00016 0.00037 0.00080 0.00117 1.91450 A3 1.91407 0.00003 -0.00044 0.00020 -0.00024 1.91383 A4 1.90785 0.00001 0.00017 -0.00021 -0.00004 1.90781 A5 1.88031 0.00016 0.00035 0.00112 0.00147 1.88178 A6 1.98504 -0.00026 -0.00117 -0.00092 -0.00208 1.98296 A7 2.01711 0.00015 -0.00003 0.00069 0.00067 2.01778 A8 2.18937 -0.00016 -0.00006 -0.00061 -0.00067 2.18870 A9 2.07670 0.00002 0.00008 -0.00007 0.00001 2.07670 A10 2.12677 -0.00001 0.00007 -0.00010 -0.00003 2.12674 A11 2.12372 0.00002 -0.00005 0.00003 -0.00003 2.12369 A12 2.03270 0.00000 -0.00001 0.00008 0.00006 2.03276 A13 2.03269 0.00000 -0.00001 0.00008 0.00006 2.03276 A14 2.12372 0.00002 -0.00005 0.00003 -0.00003 2.12369 A15 2.12677 -0.00001 0.00007 -0.00010 -0.00003 2.12674 A16 2.07669 0.00002 0.00008 -0.00007 0.00001 2.07670 A17 2.18937 -0.00016 -0.00006 -0.00061 -0.00067 2.18870 A18 2.01712 0.00014 -0.00003 0.00069 0.00066 2.01778 A19 1.98504 -0.00026 -0.00117 -0.00092 -0.00208 1.98296 A20 1.88031 0.00016 0.00035 0.00112 0.00147 1.88178 A21 1.91407 0.00003 -0.00044 0.00020 -0.00024 1.91383 A22 1.90785 0.00001 0.00017 -0.00021 -0.00004 1.90781 A23 1.91333 0.00016 0.00037 0.00080 0.00117 1.91450 A24 1.85876 -0.00008 0.00085 -0.00101 -0.00016 1.85860 D1 -3.10433 -0.00001 -0.02453 0.00305 -0.02149 -3.12582 D2 0.04107 -0.00004 -0.02712 0.00197 -0.02515 0.01592 D3 1.14749 0.00000 -0.02587 0.00394 -0.02193 1.12556 D4 -1.99029 -0.00004 -0.02845 0.00285 -0.02560 -2.01589 D5 -0.95461 -0.00004 -0.02566 0.00326 -0.02240 -0.97701 D6 2.19079 -0.00007 -0.02824 0.00218 -0.02607 2.16473 D7 1.03444 -0.00006 -0.01704 -0.00718 -0.02422 1.01022 D8 -1.08309 -0.00001 -0.01675 -0.00713 -0.02388 -1.10697 D9 -3.09942 -0.00002 -0.01772 -0.00665 -0.02437 -3.12379 D10 3.05077 -0.00005 -0.01607 -0.00766 -0.02373 3.02704 D11 0.93325 -0.00001 -0.01579 -0.00761 -0.02339 0.90986 D12 -1.08309 -0.00001 -0.01675 -0.00713 -0.02388 -1.10697 D13 -1.11488 -0.00010 -0.01636 -0.00772 -0.02408 -1.13896 D14 3.05077 -0.00005 -0.01607 -0.00766 -0.02373 3.02704 D15 1.03444 -0.00006 -0.01704 -0.00719 -0.02422 1.01022 D16 3.13346 -0.00003 0.00258 -0.00091 0.00167 3.13513 D17 -0.00844 0.00000 0.00269 -0.00003 0.00266 -0.00578 D18 -0.00420 -0.00006 -0.00008 -0.00203 -0.00211 -0.00631 D19 3.13709 -0.00004 0.00003 -0.00115 -0.00112 3.13597 D20 3.13708 -0.00004 0.00003 -0.00115 -0.00112 3.13597 D21 -0.00845 0.00000 0.00269 -0.00002 0.00267 -0.00578 D22 -0.00420 -0.00006 -0.00008 -0.00203 -0.00211 -0.00631 D23 3.13345 -0.00003 0.00258 -0.00090 0.00168 3.13513 D24 2.19081 -0.00007 -0.02822 0.00213 -0.02608 2.16473 D25 -1.99027 -0.00004 -0.02843 0.00281 -0.02561 -2.01589 D26 0.04108 -0.00004 -0.02709 0.00193 -0.02516 0.01592 D27 -0.95460 -0.00004 -0.02564 0.00323 -0.02241 -0.97701 D28 1.14750 0.00000 -0.02585 0.00391 -0.02194 1.12556 D29 -3.10433 -0.00001 -0.02451 0.00302 -0.02149 -3.12582 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.089605 0.001800 NO RMS Displacement 0.028696 0.001200 NO Predicted change in Energy=-1.145124D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112835 -1.376935 -0.003191 2 1 0 -0.042726 -0.305015 -0.231169 3 1 0 0.838004 -1.827570 -0.325139 4 6 0 -1.243251 -1.988677 -0.785126 5 1 0 -1.409647 -3.054924 -0.618535 6 6 0 -2.031149 -1.337890 -1.641173 7 1 0 -2.829528 -1.839969 -2.181222 8 1 0 -1.907623 -0.274222 -1.836381 9 6 0 -2.378868 -1.451224 2.855396 10 1 0 -2.372382 -2.520163 3.060528 11 1 0 -3.206798 -0.883186 3.271345 12 6 0 -1.420578 -0.871257 2.132596 13 1 0 -1.473427 0.203882 1.949273 14 6 0 -0.237722 -1.576817 1.527182 15 1 0 0.686533 -1.202229 1.992215 16 1 0 -0.289489 -2.649481 1.756560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098136 0.000000 3 H 1.100372 1.761446 0.000000 4 C 1.504490 2.140759 2.137561 0.000000 5 H 2.208170 3.095242 2.577676 1.091935 0.000000 6 C 2.522783 2.647408 3.194334 1.333087 2.092906 7 H 3.512640 3.731629 4.110473 2.118365 2.436014 8 H 2.792459 2.460792 3.497887 2.117990 3.076269 9 C 3.648554 4.037108 4.539351 3.851219 3.947080 10 H 3.974783 4.601027 4.716885 4.043077 3.840355 11 H 4.531995 4.755337 5.494267 4.640321 4.803890 12 C 2.554895 2.794010 3.472203 3.129405 3.512441 13 H 2.856975 2.657105 3.826547 3.512440 4.149399 14 C 1.548416 2.178831 2.156654 2.554895 2.856976 15 H 2.156654 2.506042 2.405020 3.472202 3.826547 16 H 2.178831 3.083582 2.506042 2.794010 2.657106 6 7 8 9 10 6 C 0.000000 7 H 1.086805 0.000000 8 H 1.088464 1.849429 0.000000 9 C 4.511418 5.071660 4.860060 0.000000 10 H 4.860062 5.305429 5.407400 1.088464 0.000000 11 H 5.071660 5.548716 5.305427 1.086805 1.849429 12 C 3.851217 4.640320 4.043074 1.333087 2.117990 13 H 3.947077 4.803886 3.840350 2.092906 3.076269 14 C 3.648554 4.531994 3.974781 2.522783 2.792459 15 H 4.539351 5.494267 4.716884 3.194334 3.497886 16 H 4.037108 4.755337 4.601026 2.647408 2.460792 11 12 13 14 15 11 H 0.000000 12 C 2.118365 0.000000 13 H 2.436014 1.091935 0.000000 14 C 3.512640 1.504490 2.208170 0.000000 15 H 4.110473 2.137561 2.577677 1.100372 0.000000 16 H 3.731630 2.140759 3.095242 1.098136 1.761446 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 0.760145 1.058074 -0.146897 2 1 0 0.926573 1.067279 -1.232308 3 1 0 1.178080 1.999116 0.241162 4 6 0 1.492907 -0.102872 0.468532 5 1 0 1.380162 -0.212902 1.549043 6 6 0 2.247278 -0.979221 -0.194838 7 1 0 2.756943 -1.795406 0.310365 8 1 0 2.385517 -0.913974 -1.272515 9 6 0 -2.247279 -0.979220 0.194839 10 1 0 -2.385520 -0.913971 1.272515 11 1 0 -2.756944 -1.795405 -0.310364 12 6 0 -1.492907 -0.102873 -0.468532 13 1 0 -1.380160 -0.212905 -1.549043 14 6 0 -0.760144 1.058074 0.146896 15 1 0 -1.178079 1.999115 -0.241164 16 1 0 -0.926572 1.067280 1.232308 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8147469 2.0892653 1.7278107 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 216.6481301300 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= 3.73D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 1 opt at BY level\Attempt 2\optoflastofircoptfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000001 -0.002452 -0.000001 Ang= -0.28 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.610684704 A.U. after 11 cycles NFock= 11 Conv=0.31D-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 -0.000018771 -0.000005649 0.000030555 2 1 -0.000005949 -0.000002231 0.000013437 3 1 0.000001455 -0.000012135 0.000013837 4 6 0.000003828 0.000027481 0.000000174 5 1 0.000004079 0.000002496 0.000002514 6 6 0.000000002 -0.000004480 -0.000007981 7 1 0.000007870 0.000003919 0.000002844 8 1 0.000003782 -0.000008305 -0.000006297 9 6 -0.000000858 0.000004516 0.000007914 10 1 0.000003450 0.000008019 0.000006837 11 1 0.000007865 -0.000004556 -0.000001642 12 6 0.000001612 -0.000027779 0.000000261 13 1 0.000004215 -0.000002818 -0.000001898 14 6 -0.000013424 0.000006982 -0.000033002 15 1 0.000004515 0.000011909 -0.000013380 16 1 -0.000003671 0.000002631 -0.000014172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033002 RMS 0.000011131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000055931 RMS 0.000015854 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -9.47D-06 DEPred=-1.15D-05 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 1.4270D+00 3.2922D-01 Trust test= 8.27D-01 RLast= 1.10D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00182 0.00231 0.00328 0.01902 0.01964 Eigenvalues --- 0.03202 0.03268 0.03984 0.04034 0.04277 Eigenvalues --- 0.04550 0.04593 0.04783 0.07405 0.07966 Eigenvalues --- 0.10505 0.10944 0.11083 0.11403 0.11652 Eigenvalues --- 0.11943 0.13479 0.13752 0.16598 0.17379 Eigenvalues --- 0.20366 0.20518 0.26920 0.31037 0.31752 Eigenvalues --- 0.35376 0.35410 0.35993 0.36157 0.37701 Eigenvalues --- 0.37947 0.38689 0.38739 0.39019 0.39220 Eigenvalues --- 0.69252 0.70780 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.76700220D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95456 0.06938 -0.02394 Iteration 1 RMS(Cart)= 0.00489917 RMS(Int)= 0.00000846 Iteration 2 RMS(Cart)= 0.00001222 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07518 -0.00001 0.00005 -0.00005 0.00000 2.07517 R2 2.07940 0.00000 0.00007 -0.00002 0.00005 2.07945 R3 2.84307 -0.00002 -0.00002 -0.00003 -0.00004 2.84303 R4 2.92608 -0.00005 -0.00028 -0.00011 -0.00039 2.92569 R5 2.06346 0.00000 0.00004 -0.00003 0.00000 2.06346 R6 2.51917 0.00000 0.00001 -0.00001 0.00000 2.51917 R7 2.05376 -0.00001 0.00002 -0.00004 -0.00002 2.05374 R8 2.05690 -0.00001 0.00003 -0.00004 -0.00001 2.05689 R9 2.05690 -0.00001 0.00003 -0.00004 -0.00001 2.05689 R10 2.05376 -0.00001 0.00002 -0.00004 -0.00002 2.05374 R11 2.51917 0.00000 0.00001 -0.00001 0.00000 2.51917 R12 2.06346 0.00000 0.00004 -0.00003 0.00000 2.06346 R13 2.84307 -0.00002 -0.00002 -0.00003 -0.00004 2.84303 R14 2.07940 0.00000 0.00007 -0.00002 0.00005 2.07945 R15 2.07518 -0.00001 0.00005 -0.00005 0.00000 2.07517 A1 1.85860 0.00002 -0.00010 0.00010 -0.00001 1.85859 A2 1.91450 -0.00001 -0.00010 0.00006 -0.00004 1.91446 A3 1.91383 -0.00001 0.00007 -0.00002 0.00004 1.91387 A4 1.90781 -0.00001 -0.00002 -0.00005 -0.00007 1.90774 A5 1.88178 -0.00004 -0.00011 -0.00016 -0.00027 1.88151 A6 1.98296 0.00006 0.00024 0.00008 0.00032 1.98328 A7 2.01778 -0.00001 -0.00003 -0.00002 -0.00005 2.01774 A8 2.18870 0.00001 0.00004 0.00001 0.00004 2.18875 A9 2.07670 0.00000 -0.00001 0.00001 0.00000 2.07670 A10 2.12674 0.00000 -0.00001 -0.00001 -0.00002 2.12672 A11 2.12369 0.00000 0.00001 0.00002 0.00003 2.12372 A12 2.03276 0.00000 0.00000 -0.00001 -0.00001 2.03275 A13 2.03276 0.00000 0.00000 -0.00001 -0.00001 2.03275 A14 2.12369 0.00000 0.00001 0.00002 0.00003 2.12372 A15 2.12674 0.00000 -0.00001 -0.00001 -0.00002 2.12672 A16 2.07670 0.00000 -0.00001 0.00001 0.00000 2.07670 A17 2.18870 0.00001 0.00004 0.00001 0.00004 2.18875 A18 2.01778 -0.00001 -0.00003 -0.00002 -0.00005 2.01774 A19 1.98296 0.00006 0.00024 0.00008 0.00032 1.98328 A20 1.88178 -0.00004 -0.00011 -0.00016 -0.00027 1.88151 A21 1.91383 -0.00001 0.00007 -0.00002 0.00004 1.91387 A22 1.90781 -0.00001 -0.00002 -0.00005 -0.00007 1.90774 A23 1.91450 -0.00001 -0.00010 0.00006 -0.00004 1.91446 A24 1.85860 0.00002 -0.00010 0.00010 -0.00001 1.85859 D1 -3.12582 0.00000 0.00412 0.00020 0.00431 -3.12151 D2 0.01592 0.00001 0.00461 0.00035 0.00497 0.02088 D3 1.12556 0.00000 0.00431 0.00008 0.00438 1.12994 D4 -2.01589 0.00001 0.00480 0.00023 0.00504 -2.01085 D5 -0.97701 0.00001 0.00430 0.00027 0.00457 -0.97244 D6 2.16473 0.00002 0.00480 0.00042 0.00522 2.16995 D7 1.01022 0.00000 0.00328 -0.00089 0.00239 1.01260 D8 -1.10697 0.00001 0.00323 -0.00076 0.00246 -1.10450 D9 -3.12379 0.00001 0.00337 -0.00078 0.00260 -3.12119 D10 3.02704 -0.00001 0.00313 -0.00088 0.00225 3.02929 D11 0.90986 0.00000 0.00308 -0.00075 0.00233 0.91218 D12 -1.10697 0.00001 0.00323 -0.00077 0.00246 -1.10450 D13 -1.13896 -0.00001 0.00319 -0.00101 0.00218 -1.13679 D14 3.02704 -0.00001 0.00313 -0.00088 0.00225 3.02929 D15 1.01022 0.00000 0.00328 -0.00089 0.00239 1.01260 D16 3.13513 -0.00001 -0.00041 -0.00020 -0.00060 3.13453 D17 -0.00578 0.00000 -0.00047 0.00005 -0.00041 -0.00619 D18 -0.00631 0.00000 0.00011 -0.00003 0.00007 -0.00624 D19 3.13597 0.00001 0.00005 0.00021 0.00026 3.13623 D20 3.13597 0.00001 0.00005 0.00021 0.00026 3.13623 D21 -0.00578 0.00000 -0.00047 0.00005 -0.00041 -0.00619 D22 -0.00631 0.00000 0.00011 -0.00004 0.00007 -0.00624 D23 3.13513 -0.00001 -0.00041 -0.00020 -0.00060 3.13453 D24 2.16473 0.00002 0.00479 0.00043 0.00522 2.16995 D25 -2.01589 0.00001 0.00480 0.00023 0.00503 -2.01085 D26 0.01592 0.00001 0.00461 0.00035 0.00496 0.02088 D27 -0.97701 0.00001 0.00430 0.00027 0.00457 -0.97244 D28 1.12556 0.00000 0.00430 0.00008 0.00438 1.12994 D29 -3.12582 0.00000 0.00411 0.00020 0.00431 -3.12151 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.016699 0.001800 NO RMS Displacement 0.004896 0.001200 NO Predicted change in Energy=-2.936186D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114060 -1.376935 -0.003186 2 1 0 -0.042606 -0.305103 -0.231160 3 1 0 0.836291 -1.828743 -0.325022 4 6 0 -1.245028 -1.987259 -0.785386 5 1 0 -1.415426 -3.052380 -0.615656 6 6 0 -2.028538 -1.336714 -1.645635 7 1 0 -2.827235 -1.837929 -2.185993 8 1 0 -1.900814 -0.274182 -1.844281 9 6 0 -2.377067 -1.452579 2.860195 10 1 0 -2.366875 -2.520704 3.069365 11 1 0 -3.205426 -0.885376 3.276395 12 6 0 -1.422481 -0.872525 2.132575 13 1 0 -1.478887 0.201794 1.945539 14 6 0 -0.238927 -1.576719 1.526992 15 1 0 0.684958 -1.200923 1.991847 16 1 0 -0.289362 -2.649403 1.756570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098135 0.000000 3 H 1.100398 1.761463 0.000000 4 C 1.504467 2.140709 2.137510 0.000000 5 H 2.208119 3.095158 2.579144 1.091937 0.000000 6 C 2.522793 2.647430 3.192703 1.333089 2.092911 7 H 3.512618 3.731633 4.109102 2.118344 2.435992 8 H 2.792523 2.460905 3.495218 2.118006 3.076281 9 C 3.650462 4.040159 4.540129 3.854562 3.945334 10 H 3.977933 4.604843 4.718151 4.049963 3.842826 11 H 4.533633 4.758476 5.495055 4.642776 4.800841 12 C 2.554970 2.795222 3.472203 3.128677 3.507791 13 H 2.855288 2.656664 3.826040 3.507791 4.141666 14 C 1.548208 2.178680 2.156285 2.554970 2.855288 15 H 2.156285 2.504716 2.405191 3.472203 3.826040 16 H 2.178680 3.083456 2.504716 2.795222 2.656664 6 7 8 9 10 6 C 0.000000 7 H 1.086794 0.000000 8 H 1.088460 1.849412 0.000000 9 C 4.520774 5.080862 4.873143 0.000000 10 H 4.873144 5.319483 5.422913 1.088460 0.000000 11 H 5.080862 5.557704 5.319483 1.086794 1.849412 12 C 3.854562 4.642776 4.049963 1.333089 2.118006 13 H 3.945333 4.800841 3.842826 2.092910 3.076281 14 C 3.650462 4.533633 3.977933 2.522793 2.792523 15 H 4.540129 5.495055 4.718150 3.192703 3.495218 16 H 4.040159 4.758476 4.604842 2.647430 2.460905 11 12 13 14 15 11 H 0.000000 12 C 2.118344 0.000000 13 H 2.435992 1.091937 0.000000 14 C 3.512618 1.504467 2.208119 0.000000 15 H 4.109102 2.137510 2.579144 1.100398 0.000000 16 H 3.731633 2.140709 3.095158 1.098135 1.761463 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 0.760208 1.057040 -0.146015 2 1 0 0.927916 1.067588 -1.231217 3 1 0 1.177645 1.997650 0.243696 4 6 0 1.492440 -0.104534 0.468805 5 1 0 1.375035 -0.218359 1.548428 6 6 0 2.252052 -0.976821 -0.193941 7 1 0 2.761400 -1.793381 0.310950 8 1 0 2.395261 -0.907607 -1.270717 9 6 0 -2.252052 -0.976821 0.193941 10 1 0 -2.395261 -0.907606 1.270717 11 1 0 -2.761400 -1.793381 -0.310950 12 6 0 -1.492440 -0.104534 -0.468805 13 1 0 -1.375035 -0.218359 -1.548428 14 6 0 -0.760208 1.057040 0.146015 15 1 0 -1.177645 1.997650 -0.243696 16 1 0 -0.927916 1.067588 1.231217 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8298186 2.0842802 1.7254397 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 216.6203470927 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= 3.72D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 1 opt at BY level\Attempt 2\optoflastofircoptfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000384 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.610684998 A.U. after 8 cycles NFock= 8 Conv=0.59D-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 0.000001205 0.000002935 -0.000000204 2 1 0.000000760 -0.000001399 0.000002211 3 1 -0.000002171 0.000000656 0.000000644 4 6 -0.000002048 -0.000003121 -0.000006154 5 1 0.000000247 0.000002227 -0.000001124 6 6 0.000001504 -0.000001470 0.000000617 7 1 0.000001745 0.000001281 0.000000837 8 1 -0.000001097 -0.000001746 0.000000930 9 6 0.000001693 0.000001339 -0.000000373 10 1 -0.000000798 0.000001825 -0.000001076 11 1 0.000001743 -0.000001422 -0.000000570 12 6 -0.000002700 0.000003307 0.000005790 13 1 -0.000000105 -0.000002230 0.000001135 14 6 0.000000918 -0.000003020 0.000000368 15 1 -0.000002090 -0.000000481 -0.000000969 16 1 0.000001194 0.000001320 -0.000002062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006154 RMS 0.000002005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006496 RMS 0.000002203 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.93D-07 DEPred=-2.94D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.80D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00183 0.00231 0.00312 0.01902 0.01958 Eigenvalues --- 0.03202 0.03266 0.03984 0.04019 0.04277 Eigenvalues --- 0.04550 0.04597 0.04709 0.07392 0.07966 Eigenvalues --- 0.10505 0.10941 0.11083 0.11397 0.11652 Eigenvalues --- 0.11954 0.13479 0.13756 0.16598 0.17348 Eigenvalues --- 0.19925 0.20518 0.26930 0.31037 0.31805 Eigenvalues --- 0.35376 0.35413 0.36044 0.36157 0.37728 Eigenvalues --- 0.37947 0.38695 0.38739 0.39037 0.39220 Eigenvalues --- 0.69332 0.70780 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-9.12827916D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.18294 -0.16361 -0.02438 0.00506 Iteration 1 RMS(Cart)= 0.00048241 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07517 0.00000 -0.00001 0.00000 -0.00001 2.07517 R2 2.07945 0.00000 -0.00001 0.00000 -0.00001 2.07944 R3 2.84303 0.00000 0.00000 0.00001 0.00001 2.84304 R4 2.92569 0.00000 0.00001 0.00001 0.00002 2.92571 R5 2.06346 0.00000 -0.00001 0.00000 -0.00001 2.06346 R6 2.51917 0.00000 0.00000 -0.00001 -0.00001 2.51917 R7 2.05374 0.00000 -0.00001 0.00000 -0.00001 2.05374 R8 2.05689 0.00000 -0.00001 0.00000 -0.00001 2.05689 R9 2.05689 0.00000 -0.00001 0.00000 -0.00001 2.05689 R10 2.05374 0.00000 -0.00001 0.00000 -0.00001 2.05374 R11 2.51917 0.00000 0.00000 -0.00001 -0.00001 2.51917 R12 2.06346 0.00000 -0.00001 0.00000 -0.00001 2.06346 R13 2.84303 0.00000 0.00000 0.00001 0.00001 2.84304 R14 2.07945 0.00000 -0.00001 0.00000 -0.00001 2.07944 R15 2.07517 0.00000 -0.00001 0.00000 -0.00001 2.07517 A1 1.85859 0.00000 0.00002 -0.00001 0.00001 1.85860 A2 1.91446 0.00000 0.00003 0.00001 0.00003 1.91449 A3 1.91387 0.00000 -0.00001 -0.00001 -0.00002 1.91385 A4 1.90774 0.00000 -0.00001 -0.00003 -0.00004 1.90771 A5 1.88151 0.00000 -0.00001 0.00000 -0.00001 1.88150 A6 1.98328 0.00001 -0.00001 0.00003 0.00002 1.98330 A7 2.01774 0.00000 0.00000 -0.00001 -0.00001 2.01772 A8 2.18875 0.00000 -0.00001 0.00002 0.00002 2.18876 A9 2.07670 0.00000 0.00000 -0.00001 -0.00001 2.07670 A10 2.12672 0.00000 0.00000 0.00000 0.00000 2.12672 A11 2.12372 0.00000 0.00000 0.00000 0.00001 2.12372 A12 2.03275 0.00000 0.00000 0.00000 0.00000 2.03275 A13 2.03275 0.00000 0.00000 0.00000 0.00000 2.03275 A14 2.12372 0.00000 0.00000 0.00000 0.00001 2.12372 A15 2.12672 0.00000 0.00000 0.00000 0.00000 2.12672 A16 2.07670 0.00000 0.00000 -0.00001 -0.00001 2.07670 A17 2.18875 0.00000 -0.00001 0.00002 0.00002 2.18876 A18 2.01774 0.00000 0.00000 -0.00001 -0.00001 2.01772 A19 1.98328 0.00001 -0.00001 0.00003 0.00002 1.98330 A20 1.88151 0.00000 -0.00001 0.00000 -0.00001 1.88150 A21 1.91387 0.00000 -0.00001 -0.00001 -0.00002 1.91385 A22 1.90774 0.00000 -0.00001 -0.00003 -0.00004 1.90771 A23 1.91446 0.00000 0.00003 0.00001 0.00003 1.91449 A24 1.85859 0.00000 0.00002 -0.00001 0.00001 1.85860 D1 -3.12151 0.00000 -0.00029 -0.00004 -0.00032 -3.12183 D2 0.02088 0.00000 -0.00031 -0.00002 -0.00033 0.02056 D3 1.12994 0.00000 -0.00032 -0.00001 -0.00033 1.12961 D4 -2.01085 0.00000 -0.00034 0.00001 -0.00033 -2.01118 D5 -0.97244 0.00000 -0.00029 -0.00002 -0.00031 -0.97275 D6 2.16995 0.00000 -0.00031 0.00000 -0.00031 2.16964 D7 1.01260 0.00000 -0.00049 -0.00005 -0.00054 1.01206 D8 -1.10450 0.00000 -0.00046 -0.00004 -0.00050 -1.10501 D9 -3.12119 0.00000 -0.00047 -0.00002 -0.00050 -3.12169 D10 3.02929 0.00000 -0.00048 -0.00007 -0.00055 3.02874 D11 0.91218 0.00000 -0.00045 -0.00006 -0.00051 0.91167 D12 -1.10450 0.00000 -0.00046 -0.00004 -0.00050 -1.10501 D13 -1.13679 0.00000 -0.00051 -0.00008 -0.00059 -1.13737 D14 3.02929 0.00000 -0.00048 -0.00007 -0.00055 3.02874 D15 1.01260 0.00000 -0.00049 -0.00005 -0.00054 1.01206 D16 3.13453 0.00000 -0.00001 0.00001 0.00000 3.13452 D17 -0.00619 0.00000 0.00005 -0.00006 -0.00001 -0.00620 D18 -0.00624 0.00000 -0.00003 0.00003 0.00000 -0.00625 D19 3.13623 0.00000 0.00003 -0.00004 -0.00001 3.13621 D20 3.13623 0.00000 0.00003 -0.00004 -0.00001 3.13621 D21 -0.00619 0.00000 0.00005 -0.00006 -0.00001 -0.00620 D22 -0.00624 0.00000 -0.00003 0.00003 0.00000 -0.00625 D23 3.13453 0.00000 -0.00001 0.00001 0.00000 3.13452 D24 2.16995 0.00000 -0.00031 0.00000 -0.00031 2.16964 D25 -2.01085 0.00000 -0.00034 0.00001 -0.00033 -2.01118 D26 0.02088 0.00000 -0.00031 -0.00002 -0.00033 0.02056 D27 -0.97244 0.00000 -0.00029 -0.00002 -0.00031 -0.97275 D28 1.12994 0.00000 -0.00032 -0.00001 -0.00033 1.12961 D29 -3.12151 0.00000 -0.00029 -0.00004 -0.00032 -3.12183 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001363 0.001800 YES RMS Displacement 0.000482 0.001200 YES Predicted change in Energy=-3.317289D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0981 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1004 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5045 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5482 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3331 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0868 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0885 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0885 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0868 -DE/DX = 0.0 ! ! R11 R(9,12) 1.3331 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.5045 -DE/DX = 0.0 ! ! R14 R(14,15) 1.1004 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0981 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.4894 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6904 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.6566 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.3057 -DE/DX = 0.0 ! ! A5 A(3,1,14) 107.8026 -DE/DX = 0.0 ! ! A6 A(4,1,14) 113.6335 -DE/DX = 0.0 ! ! A7 A(1,4,5) 115.6077 -DE/DX = 0.0 ! ! A8 A(1,4,6) 125.4059 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.9864 -DE/DX = 0.0 ! ! A10 A(4,6,7) 121.852 -DE/DX = 0.0 ! ! A11 A(4,6,8) 121.6801 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.4679 -DE/DX = 0.0 ! ! A13 A(10,9,11) 116.4679 -DE/DX = 0.0 ! ! A14 A(10,9,12) 121.6801 -DE/DX = 0.0 ! ! A15 A(11,9,12) 121.852 -DE/DX = 0.0 ! ! A16 A(9,12,13) 118.9864 -DE/DX = 0.0 ! ! A17 A(9,12,14) 125.4059 -DE/DX = 0.0 ! ! A18 A(13,12,14) 115.6077 -DE/DX = 0.0 ! ! A19 A(1,14,12) 113.6335 -DE/DX = 0.0 ! ! A20 A(1,14,15) 107.8026 -DE/DX = 0.0 ! ! A21 A(1,14,16) 109.6566 -DE/DX = 0.0 ! ! A22 A(12,14,15) 109.3057 -DE/DX = 0.0 ! ! A23 A(12,14,16) 109.6904 -DE/DX = 0.0 ! ! A24 A(15,14,16) 106.4894 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -178.8492 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.1966 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 64.7409 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -115.2133 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -55.7168 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 124.329 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) 58.0179 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -63.2834 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -178.8311 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 173.5657 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 52.2643 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -63.2834 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) -65.133 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 173.5657 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 58.0179 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 179.5951 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -0.3546 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -0.3577 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 179.6926 -DE/DX = 0.0 ! ! D20 D(10,9,12,13) 179.6926 -DE/DX = 0.0 ! ! D21 D(10,9,12,14) -0.3546 -DE/DX = 0.0 ! ! D22 D(11,9,12,13) -0.3577 -DE/DX = 0.0 ! ! D23 D(11,9,12,14) 179.5951 -DE/DX = 0.0 ! ! D24 D(9,12,14,1) 124.329 -DE/DX = 0.0 ! ! D25 D(9,12,14,15) -115.2133 -DE/DX = 0.0 ! ! D26 D(9,12,14,16) 1.1966 -DE/DX = 0.0 ! ! D27 D(13,12,14,1) -55.7168 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 64.7409 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -178.8492 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114060 -1.376935 -0.003186 2 1 0 -0.042606 -0.305103 -0.231160 3 1 0 0.836291 -1.828743 -0.325022 4 6 0 -1.245028 -1.987259 -0.785386 5 1 0 -1.415426 -3.052380 -0.615656 6 6 0 -2.028538 -1.336714 -1.645635 7 1 0 -2.827235 -1.837929 -2.185993 8 1 0 -1.900814 -0.274182 -1.844281 9 6 0 -2.377067 -1.452579 2.860195 10 1 0 -2.366875 -2.520704 3.069365 11 1 0 -3.205426 -0.885376 3.276395 12 6 0 -1.422481 -0.872525 2.132575 13 1 0 -1.478887 0.201794 1.945539 14 6 0 -0.238927 -1.576719 1.526992 15 1 0 0.684958 -1.200923 1.991847 16 1 0 -0.289362 -2.649403 1.756570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098135 0.000000 3 H 1.100398 1.761463 0.000000 4 C 1.504467 2.140709 2.137510 0.000000 5 H 2.208119 3.095158 2.579144 1.091937 0.000000 6 C 2.522793 2.647430 3.192703 1.333089 2.092911 7 H 3.512618 3.731633 4.109102 2.118344 2.435992 8 H 2.792523 2.460905 3.495218 2.118006 3.076281 9 C 3.650462 4.040159 4.540129 3.854562 3.945334 10 H 3.977933 4.604843 4.718151 4.049963 3.842826 11 H 4.533633 4.758476 5.495055 4.642776 4.800841 12 C 2.554970 2.795222 3.472203 3.128677 3.507791 13 H 2.855288 2.656664 3.826040 3.507791 4.141666 14 C 1.548208 2.178680 2.156285 2.554970 2.855288 15 H 2.156285 2.504716 2.405191 3.472203 3.826040 16 H 2.178680 3.083456 2.504716 2.795222 2.656664 6 7 8 9 10 6 C 0.000000 7 H 1.086794 0.000000 8 H 1.088460 1.849412 0.000000 9 C 4.520774 5.080862 4.873143 0.000000 10 H 4.873144 5.319483 5.422913 1.088460 0.000000 11 H 5.080862 5.557704 5.319483 1.086794 1.849412 12 C 3.854562 4.642776 4.049963 1.333089 2.118006 13 H 3.945333 4.800841 3.842826 2.092910 3.076281 14 C 3.650462 4.533633 3.977933 2.522793 2.792523 15 H 4.540129 5.495055 4.718150 3.192703 3.495218 16 H 4.040159 4.758476 4.604842 2.647430 2.460905 11 12 13 14 15 11 H 0.000000 12 C 2.118344 0.000000 13 H 2.435992 1.091937 0.000000 14 C 3.512618 1.504467 2.208119 0.000000 15 H 4.109102 2.137510 2.579144 1.100398 0.000000 16 H 3.731633 2.140709 3.095158 1.098135 1.761463 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 0.760208 1.057040 -0.146015 2 1 0 0.927916 1.067588 -1.231217 3 1 0 1.177645 1.997650 0.243696 4 6 0 1.492440 -0.104534 0.468805 5 1 0 1.375035 -0.218359 1.548428 6 6 0 2.252052 -0.976821 -0.193941 7 1 0 2.761400 -1.793381 0.310950 8 1 0 2.395261 -0.907607 -1.270717 9 6 0 -2.252052 -0.976821 0.193941 10 1 0 -2.395261 -0.907606 1.270717 11 1 0 -2.761400 -1.793381 -0.310950 12 6 0 -1.492440 -0.104534 -0.468805 13 1 0 -1.375035 -0.218359 -1.548428 14 6 0 -0.760208 1.057040 0.146015 15 1 0 -1.177645 1.997650 -0.243696 16 1 0 -0.927916 1.067588 1.231217 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8298186 2.0842802 1.7254397 ********************************************************************** 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 -- -10.18791 -10.18772 -10.18452 -10.18451 -10.17334 Alpha occ. eigenvalues -- -10.17334 -0.80810 -0.76347 -0.70968 -0.62942 Alpha occ. eigenvalues -- -0.55321 -0.54877 -0.46608 -0.45439 -0.42906 Alpha occ. eigenvalues -- -0.42863 -0.39370 -0.36677 -0.35615 -0.33410 Alpha occ. eigenvalues -- -0.32995 -0.25127 -0.24809 Alpha virt. eigenvalues -- 0.02487 0.02686 0.11239 0.11330 0.12983 Alpha virt. eigenvalues -- 0.14317 0.15285 0.17499 0.17966 0.18985 Alpha virt. eigenvalues -- 0.19564 0.19989 0.23957 0.29285 0.31372 Alpha virt. eigenvalues -- 0.36527 0.38776 0.48954 0.49548 0.51482 Alpha virt. eigenvalues -- 0.53743 0.53891 0.58332 0.62160 0.63040 Alpha virt. eigenvalues -- 0.65134 0.66087 0.68134 0.68247 0.71039 Alpha virt. eigenvalues -- 0.75281 0.77515 0.80868 0.85483 0.85724 Alpha virt. eigenvalues -- 0.85974 0.87868 0.89504 0.91400 0.92698 Alpha virt. eigenvalues -- 0.93917 0.95236 0.98137 0.98425 1.10941 Alpha virt. eigenvalues -- 1.12603 1.16428 1.23983 1.33620 1.34228 Alpha virt. eigenvalues -- 1.38494 1.48469 1.49239 1.61356 1.62624 Alpha virt. eigenvalues -- 1.66843 1.71045 1.75796 1.86747 1.88734 Alpha virt. eigenvalues -- 1.89301 1.95117 1.98670 1.98674 2.02339 Alpha virt. eigenvalues -- 2.12193 2.16637 2.20076 2.22287 2.25630 Alpha virt. eigenvalues -- 2.32528 2.36209 2.44890 2.46316 2.50954 Alpha virt. eigenvalues -- 2.59517 2.60946 2.76739 2.80207 2.87486 Alpha virt. eigenvalues -- 2.89981 4.08544 4.14650 4.18873 4.35788 Alpha virt. eigenvalues -- 4.38758 4.51010 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.065645 0.367777 0.361424 0.398210 -0.059298 -0.032969 2 H 0.367777 0.598399 -0.034718 -0.039781 0.005465 -0.006545 3 H 0.361424 -0.034718 0.603580 -0.035541 -0.001335 0.000270 4 C 0.398210 -0.039781 -0.035541 4.751779 0.367087 0.686408 5 H -0.059298 0.005465 -0.001335 0.367087 0.613488 -0.046709 6 C -0.032969 -0.006545 0.000270 0.686408 -0.046709 5.006136 7 H 0.005052 0.000050 -0.000210 -0.023778 -0.008366 0.364651 8 H -0.012894 0.007148 0.000180 -0.035088 0.006193 0.368452 9 C -0.000610 0.000156 -0.000106 0.001424 0.000218 -0.000160 10 H 0.000212 0.000015 -0.000007 -0.000007 0.000016 0.000006 11 H -0.000135 0.000004 0.000003 -0.000024 0.000001 0.000010 12 C -0.046661 -0.005622 0.004959 0.002748 -0.000462 0.001424 13 H -0.001774 0.004017 -0.000053 -0.000462 0.000040 0.000218 14 C 0.338145 -0.037264 -0.037175 -0.046661 -0.001774 -0.000610 15 H -0.037175 -0.002619 -0.003289 0.004959 -0.000053 -0.000106 16 H -0.037264 0.005247 -0.002619 -0.005622 0.004017 0.000156 7 8 9 10 11 12 1 C 0.005052 -0.012894 -0.000610 0.000212 -0.000135 -0.046661 2 H 0.000050 0.007148 0.000156 0.000015 0.000004 -0.005622 3 H -0.000210 0.000180 -0.000106 -0.000007 0.000003 0.004959 4 C -0.023778 -0.035088 0.001424 -0.000007 -0.000024 0.002748 5 H -0.008366 0.006193 0.000218 0.000016 0.000001 -0.000462 6 C 0.364651 0.368452 -0.000160 0.000006 0.000010 0.001424 7 H 0.569665 -0.044167 0.000010 0.000000 0.000000 -0.000024 8 H -0.044167 0.577606 0.000006 0.000000 0.000000 -0.000007 9 C 0.000010 0.000006 5.006136 0.368452 0.364651 0.686408 10 H 0.000000 0.000000 0.368452 0.577606 -0.044167 -0.035088 11 H 0.000000 0.000000 0.364651 -0.044167 0.569665 -0.023778 12 C -0.000024 -0.000007 0.686408 -0.035088 -0.023778 4.751779 13 H 0.000001 0.000016 -0.046709 0.006193 -0.008366 0.367087 14 C -0.000135 0.000212 -0.032969 -0.012894 0.005052 0.398210 15 H 0.000003 -0.000007 0.000270 0.000180 -0.000210 -0.035541 16 H 0.000004 0.000015 -0.006545 0.007148 0.000050 -0.039781 13 14 15 16 1 C -0.001774 0.338145 -0.037175 -0.037264 2 H 0.004017 -0.037264 -0.002619 0.005247 3 H -0.000053 -0.037175 -0.003289 -0.002619 4 C -0.000462 -0.046661 0.004959 -0.005622 5 H 0.000040 -0.001774 -0.000053 0.004017 6 C 0.000218 -0.000610 -0.000106 0.000156 7 H 0.000001 -0.000135 0.000003 0.000004 8 H 0.000016 0.000212 -0.000007 0.000015 9 C -0.046709 -0.032969 0.000270 -0.006545 10 H 0.006193 -0.012894 0.000180 0.007148 11 H -0.008366 0.005052 -0.000210 0.000050 12 C 0.367087 0.398210 -0.035541 -0.039781 13 H 0.613488 -0.059298 -0.001335 0.005465 14 C -0.059298 5.065645 0.361424 0.367777 15 H -0.001335 0.361424 0.603580 -0.034718 16 H 0.005465 0.367777 -0.034718 0.598399 Mulliken charges: 1 1 C -0.307685 2 H 0.138272 3 H 0.144639 4 C -0.025649 5 H 0.121473 6 C -0.340630 7 H 0.137245 8 H 0.132335 9 C -0.340630 10 H 0.132335 11 H 0.137245 12 C -0.025649 13 H 0.121473 14 C -0.307685 15 H 0.144639 16 H 0.138272 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024774 4 C 0.095824 6 C -0.071050 9 C -0.071050 12 C 0.095824 14 C -0.024774 Electronic spatial extent (au): = 754.8355 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4398 Z= 0.0000 Tot= 0.4398 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4114 YY= -37.5921 ZZ= -35.8817 XY= 0.0000 XZ= -0.3454 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4497 YY= 0.3697 ZZ= 2.0800 XY= 0.0000 XZ= -0.3454 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.7103 ZZZ= 0.0000 XYY= 0.0000 XXY= -6.9641 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.6376 YYZ= 0.0000 XYZ= -0.5271 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -724.7243 YYYY= -247.0688 ZZZZ= -99.6278 XXXY= 0.0000 XXXZ= -5.1106 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.0735 ZZZY= 0.0000 XXYY= -142.0371 XXZZ= -125.5597 YYZZ= -59.4748 XXYZ= 0.0000 YYXZ= 3.9744 ZZXY= 0.0000 N-N= 2.166203470927D+02 E-N=-9.752706558385D+02 KE= 2.322190296355D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP86|FOpt|RB3LYP|6-31G(d)|C6H10|SDS111|15- Mar-2014|0||# opt=calcfc freq b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,-0.1140598187,-1.3769345492,-0.0031858473|H,-0.04 26062577,-0.3051028076,-0.2311597103|H,0.8362908614,-1.8287433065,-0.3 250221981|C,-1.2450277809,-1.9872594606,-0.7853855388|H,-1.4154258623, -3.0523800946,-0.6156562541|C,-2.0285377818,-1.3367136125,-1.64563523| H,-2.8272351614,-1.8379285979,-2.1859931821|H,-1.9008144309,-0.2741824 258,-1.8442809799|C,-2.3770671202,-1.4525791665,2.8601947009|H,-2.3668 754362,-2.5207037056,3.0693645234|H,-3.2054260563,-0.8853762968,3.2763 954449|C,-1.4224812938,-0.8725246,2.1325753253|H,-1.4788870121,0.20179 44043,1.9455390606|C,-0.2389269794,-1.5767186642,1.5269918791|H,0.6849 577704,-1.2009225079,1.9918471366|H,-0.28936244,-2.6494028285,1.756569 5899||Version=EM64W-G09RevD.01|State=1-A|HF=-234.610685|RMSD=5.866e-00 9|RMSF=2.005e-006|Dipole=0.1723872,-0.0069914,0.0131545|Quadrupole=0.2 677466,1.5013542,-1.7691008,0.084223,0.1376428,-0.4518493|PG=C01 [X(C6 H10)]||@ EDUCATION DOESN'T COST ... IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 Job cpu time: 0 days 0 hours 11 minutes 45.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 15 22:46:30 2014. 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=-5,116=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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 1 opt at BY level\Attempt 2\optoflastofircoptfreq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1140598187,-1.3769345492,-0.0031858473 H,0,-0.0426062577,-0.3051028076,-0.2311597103 H,0,0.8362908614,-1.8287433065,-0.3250221981 C,0,-1.2450277809,-1.9872594606,-0.7853855388 H,0,-1.4154258623,-3.0523800946,-0.6156562541 C,0,-2.0285377818,-1.3367136125,-1.64563523 H,0,-2.8272351614,-1.8379285979,-2.1859931821 H,0,-1.9008144309,-0.2741824258,-1.8442809799 C,0,-2.3770671202,-1.4525791665,2.8601947009 H,0,-2.3668754362,-2.5207037056,3.0693645234 H,0,-3.2054260563,-0.8853762968,3.2763954449 C,0,-1.4224812938,-0.8725246,2.1325753253 H,0,-1.4788870121,0.2017944043,1.9455390606 C,0,-0.2389269794,-1.5767186642,1.5269918791 H,0,0.6849577704,-1.2009225079,1.9918471366 H,0,-0.28936244,-2.6494028285,1.7565695899 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0981 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1004 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5045 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.5482 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0919 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3331 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0868 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0885 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0885 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0868 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.3331 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.0919 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.5045 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.1004 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0981 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.4894 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.6904 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.6566 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.3057 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 107.8026 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 113.6335 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 115.6077 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 125.4059 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.9864 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 121.852 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 121.6801 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 116.4679 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 116.4679 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 121.6801 calculate D2E/DX2 analytically ! ! A15 A(11,9,12) 121.852 calculate D2E/DX2 analytically ! ! A16 A(9,12,13) 118.9864 calculate D2E/DX2 analytically ! ! A17 A(9,12,14) 125.4059 calculate D2E/DX2 analytically ! ! A18 A(13,12,14) 115.6077 calculate D2E/DX2 analytically ! ! A19 A(1,14,12) 113.6335 calculate D2E/DX2 analytically ! ! A20 A(1,14,15) 107.8026 calculate D2E/DX2 analytically ! ! A21 A(1,14,16) 109.6566 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 109.3057 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 109.6904 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 106.4894 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -178.8492 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 1.1966 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 64.7409 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -115.2133 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -55.7168 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 124.329 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) 58.0179 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -63.2834 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -178.8311 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) 173.5657 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) 52.2643 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) -63.2834 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) -65.133 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 173.5657 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) 58.0179 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 179.5951 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -0.3546 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) -0.3577 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 179.6926 calculate D2E/DX2 analytically ! ! D20 D(10,9,12,13) 179.6926 calculate D2E/DX2 analytically ! ! D21 D(10,9,12,14) -0.3546 calculate D2E/DX2 analytically ! ! D22 D(11,9,12,13) -0.3577 calculate D2E/DX2 analytically ! ! D23 D(11,9,12,14) 179.5951 calculate D2E/DX2 analytically ! ! D24 D(9,12,14,1) 124.329 calculate D2E/DX2 analytically ! ! D25 D(9,12,14,15) -115.2133 calculate D2E/DX2 analytically ! ! D26 D(9,12,14,16) 1.1966 calculate D2E/DX2 analytically ! ! D27 D(13,12,14,1) -55.7168 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) 64.7409 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) -178.8492 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114060 -1.376935 -0.003186 2 1 0 -0.042606 -0.305103 -0.231160 3 1 0 0.836291 -1.828743 -0.325022 4 6 0 -1.245028 -1.987259 -0.785386 5 1 0 -1.415426 -3.052380 -0.615656 6 6 0 -2.028538 -1.336714 -1.645635 7 1 0 -2.827235 -1.837929 -2.185993 8 1 0 -1.900814 -0.274182 -1.844281 9 6 0 -2.377067 -1.452579 2.860195 10 1 0 -2.366875 -2.520704 3.069365 11 1 0 -3.205426 -0.885376 3.276395 12 6 0 -1.422481 -0.872525 2.132575 13 1 0 -1.478887 0.201794 1.945539 14 6 0 -0.238927 -1.576719 1.526992 15 1 0 0.684958 -1.200923 1.991847 16 1 0 -0.289362 -2.649403 1.756570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098135 0.000000 3 H 1.100398 1.761463 0.000000 4 C 1.504467 2.140709 2.137510 0.000000 5 H 2.208119 3.095158 2.579144 1.091937 0.000000 6 C 2.522793 2.647430 3.192703 1.333089 2.092911 7 H 3.512618 3.731633 4.109102 2.118344 2.435992 8 H 2.792523 2.460905 3.495218 2.118006 3.076281 9 C 3.650462 4.040159 4.540129 3.854562 3.945334 10 H 3.977933 4.604843 4.718151 4.049963 3.842826 11 H 4.533633 4.758476 5.495055 4.642776 4.800841 12 C 2.554970 2.795222 3.472203 3.128677 3.507791 13 H 2.855288 2.656664 3.826040 3.507791 4.141666 14 C 1.548208 2.178680 2.156285 2.554970 2.855288 15 H 2.156285 2.504716 2.405191 3.472203 3.826040 16 H 2.178680 3.083456 2.504716 2.795222 2.656664 6 7 8 9 10 6 C 0.000000 7 H 1.086794 0.000000 8 H 1.088460 1.849412 0.000000 9 C 4.520774 5.080862 4.873143 0.000000 10 H 4.873144 5.319483 5.422913 1.088460 0.000000 11 H 5.080862 5.557704 5.319483 1.086794 1.849412 12 C 3.854562 4.642776 4.049963 1.333089 2.118006 13 H 3.945333 4.800841 3.842826 2.092910 3.076281 14 C 3.650462 4.533633 3.977933 2.522793 2.792523 15 H 4.540129 5.495055 4.718150 3.192703 3.495218 16 H 4.040159 4.758476 4.604842 2.647430 2.460905 11 12 13 14 15 11 H 0.000000 12 C 2.118344 0.000000 13 H 2.435992 1.091937 0.000000 14 C 3.512618 1.504467 2.208119 0.000000 15 H 4.109102 2.137510 2.579144 1.100398 0.000000 16 H 3.731633 2.140709 3.095158 1.098135 1.761463 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 0.760208 1.057040 -0.146015 2 1 0 0.927916 1.067588 -1.231217 3 1 0 1.177645 1.997650 0.243696 4 6 0 1.492440 -0.104534 0.468805 5 1 0 1.375035 -0.218359 1.548428 6 6 0 2.252052 -0.976821 -0.193941 7 1 0 2.761400 -1.793381 0.310950 8 1 0 2.395261 -0.907607 -1.270717 9 6 0 -2.252052 -0.976821 0.193941 10 1 0 -2.395261 -0.907606 1.270717 11 1 0 -2.761400 -1.793381 -0.310950 12 6 0 -1.492440 -0.104534 -0.468805 13 1 0 -1.375035 -0.218359 -1.548428 14 6 0 -0.760208 1.057040 0.146015 15 1 0 -1.177645 1.997650 -0.243696 16 1 0 -0.927916 1.067588 1.231217 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8298186 2.0842802 1.7254397 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 216.6203470927 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= 3.72D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 1 opt at BY level\Attempt 2\optoflastofircoptfreq.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=19626819. 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) = -234.610684998 A.U. after 1 cycles NFock= 1 Conv=0.21D-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=19573697. 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= 5.38D+01 4.12D+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= 5.48D+00 6.67D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.32D-02 3.18D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 3.65D-05 8.26D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.10D-08 1.99D-05. 15 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.01D-11 4.43D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 5.46D-15 9.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 258 with 51 vectors. Isotropic polarizability for W= 0.000000 61.44 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 -- -10.18791 -10.18772 -10.18452 -10.18451 -10.17334 Alpha occ. eigenvalues -- -10.17334 -0.80810 -0.76347 -0.70968 -0.62942 Alpha occ. eigenvalues -- -0.55321 -0.54877 -0.46608 -0.45439 -0.42906 Alpha occ. eigenvalues -- -0.42863 -0.39370 -0.36677 -0.35615 -0.33410 Alpha occ. eigenvalues -- -0.32995 -0.25127 -0.24809 Alpha virt. eigenvalues -- 0.02487 0.02686 0.11239 0.11330 0.12983 Alpha virt. eigenvalues -- 0.14317 0.15285 0.17499 0.17966 0.18985 Alpha virt. eigenvalues -- 0.19564 0.19989 0.23957 0.29285 0.31372 Alpha virt. eigenvalues -- 0.36527 0.38776 0.48954 0.49548 0.51482 Alpha virt. eigenvalues -- 0.53743 0.53891 0.58332 0.62160 0.63040 Alpha virt. eigenvalues -- 0.65134 0.66087 0.68134 0.68247 0.71038 Alpha virt. eigenvalues -- 0.75281 0.77515 0.80868 0.85483 0.85724 Alpha virt. eigenvalues -- 0.85974 0.87868 0.89504 0.91400 0.92698 Alpha virt. eigenvalues -- 0.93917 0.95236 0.98137 0.98425 1.10941 Alpha virt. eigenvalues -- 1.12603 1.16428 1.23983 1.33620 1.34228 Alpha virt. eigenvalues -- 1.38494 1.48469 1.49239 1.61356 1.62624 Alpha virt. eigenvalues -- 1.66843 1.71045 1.75796 1.86747 1.88734 Alpha virt. eigenvalues -- 1.89301 1.95117 1.98670 1.98674 2.02339 Alpha virt. eigenvalues -- 2.12193 2.16637 2.20076 2.22287 2.25630 Alpha virt. eigenvalues -- 2.32528 2.36209 2.44890 2.46316 2.50954 Alpha virt. eigenvalues -- 2.59517 2.60946 2.76739 2.80207 2.87486 Alpha virt. eigenvalues -- 2.89981 4.08544 4.14650 4.18873 4.35788 Alpha virt. eigenvalues -- 4.38758 4.51010 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.065645 0.367777 0.361424 0.398210 -0.059298 -0.032969 2 H 0.367777 0.598399 -0.034718 -0.039781 0.005465 -0.006545 3 H 0.361424 -0.034718 0.603580 -0.035541 -0.001335 0.000270 4 C 0.398210 -0.039781 -0.035541 4.751779 0.367087 0.686408 5 H -0.059298 0.005465 -0.001335 0.367087 0.613488 -0.046709 6 C -0.032969 -0.006545 0.000270 0.686408 -0.046709 5.006136 7 H 0.005052 0.000050 -0.000210 -0.023778 -0.008366 0.364651 8 H -0.012894 0.007148 0.000180 -0.035088 0.006193 0.368452 9 C -0.000610 0.000156 -0.000106 0.001424 0.000218 -0.000160 10 H 0.000212 0.000015 -0.000007 -0.000007 0.000016 0.000006 11 H -0.000135 0.000004 0.000003 -0.000024 0.000001 0.000010 12 C -0.046661 -0.005622 0.004959 0.002748 -0.000462 0.001424 13 H -0.001774 0.004017 -0.000053 -0.000462 0.000040 0.000218 14 C 0.338145 -0.037264 -0.037175 -0.046661 -0.001774 -0.000610 15 H -0.037175 -0.002619 -0.003289 0.004959 -0.000053 -0.000106 16 H -0.037264 0.005247 -0.002619 -0.005622 0.004017 0.000156 7 8 9 10 11 12 1 C 0.005052 -0.012894 -0.000610 0.000212 -0.000135 -0.046661 2 H 0.000050 0.007148 0.000156 0.000015 0.000004 -0.005622 3 H -0.000210 0.000180 -0.000106 -0.000007 0.000003 0.004959 4 C -0.023778 -0.035088 0.001424 -0.000007 -0.000024 0.002748 5 H -0.008366 0.006193 0.000218 0.000016 0.000001 -0.000462 6 C 0.364651 0.368452 -0.000160 0.000006 0.000010 0.001424 7 H 0.569665 -0.044167 0.000010 0.000000 0.000000 -0.000024 8 H -0.044167 0.577606 0.000006 0.000000 0.000000 -0.000007 9 C 0.000010 0.000006 5.006136 0.368452 0.364651 0.686408 10 H 0.000000 0.000000 0.368452 0.577606 -0.044167 -0.035088 11 H 0.000000 0.000000 0.364651 -0.044167 0.569665 -0.023778 12 C -0.000024 -0.000007 0.686408 -0.035088 -0.023778 4.751779 13 H 0.000001 0.000016 -0.046709 0.006193 -0.008366 0.367087 14 C -0.000135 0.000212 -0.032969 -0.012894 0.005052 0.398210 15 H 0.000003 -0.000007 0.000270 0.000180 -0.000210 -0.035541 16 H 0.000004 0.000015 -0.006545 0.007148 0.000050 -0.039781 13 14 15 16 1 C -0.001774 0.338145 -0.037175 -0.037264 2 H 0.004017 -0.037264 -0.002619 0.005247 3 H -0.000053 -0.037175 -0.003289 -0.002619 4 C -0.000462 -0.046661 0.004959 -0.005622 5 H 0.000040 -0.001774 -0.000053 0.004017 6 C 0.000218 -0.000610 -0.000106 0.000156 7 H 0.000001 -0.000135 0.000003 0.000004 8 H 0.000016 0.000212 -0.000007 0.000015 9 C -0.046709 -0.032969 0.000270 -0.006545 10 H 0.006193 -0.012894 0.000180 0.007148 11 H -0.008366 0.005052 -0.000210 0.000050 12 C 0.367087 0.398210 -0.035541 -0.039781 13 H 0.613488 -0.059298 -0.001335 0.005465 14 C -0.059298 5.065645 0.361424 0.367777 15 H -0.001335 0.361424 0.603580 -0.034718 16 H 0.005465 0.367777 -0.034718 0.598399 Mulliken charges: 1 1 C -0.307685 2 H 0.138272 3 H 0.144639 4 C -0.025650 5 H 0.121473 6 C -0.340630 7 H 0.137245 8 H 0.132335 9 C -0.340630 10 H 0.132335 11 H 0.137245 12 C -0.025650 13 H 0.121473 14 C -0.307685 15 H 0.144639 16 H 0.138272 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024774 4 C 0.095824 6 C -0.071050 9 C -0.071050 12 C 0.095824 14 C -0.024774 APT charges: 1 1 C 0.129571 2 H -0.041147 3 H -0.067329 4 C 0.048845 5 H -0.010939 6 C -0.093449 7 H 0.017699 8 H 0.016749 9 C -0.093449 10 H 0.016749 11 H 0.017699 12 C 0.048845 13 H -0.010939 14 C 0.129571 15 H -0.067329 16 H -0.041147 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.021095 4 C 0.037906 6 C -0.059001 9 C -0.059001 12 C 0.037906 14 C 0.021095 Electronic spatial extent (au): = 754.8355 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4398 Z= 0.0000 Tot= 0.4398 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4114 YY= -37.5921 ZZ= -35.8817 XY= 0.0000 XZ= -0.3454 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4497 YY= 0.3697 ZZ= 2.0800 XY= 0.0000 XZ= -0.3454 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.7103 ZZZ= 0.0000 XYY= 0.0000 XXY= -6.9641 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.6376 YYZ= 0.0000 XYZ= -0.5271 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -724.7243 YYYY= -247.0688 ZZZZ= -99.6277 XXXY= 0.0000 XXXZ= -5.1106 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.0735 ZZZY= 0.0000 XXYY= -142.0371 XXZZ= -125.5597 YYZZ= -59.4748 XXYZ= 0.0000 YYXZ= 3.9744 ZZXY= 0.0000 N-N= 2.166203470927D+02 E-N=-9.752706591114D+02 KE= 2.322190308579D+02 Exact polarizability: 62.620 0.000 63.736 -7.796 0.000 57.973 Approx polarizability: 78.111 0.000 92.231 -15.925 0.000 87.415 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 --- -18.1252 -14.2203 -10.7489 -0.0008 0.0004 0.0006 Low frequencies --- 63.7239 97.4916 103.7182 Diagonal vibrational polarizability: 3.3728794 1.9510545 0.7056856 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 -- 63.7185 97.4885 103.6968 Red. masses -- 2.6948 2.1972 2.0166 Frc consts -- 0.0064 0.0123 0.0128 IR Inten -- 0.0211 0.0323 0.0175 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.01 -0.02 -0.06 -0.03 -0.02 -0.07 -0.10 2 1 0.02 0.00 0.02 0.00 -0.07 -0.03 -0.15 -0.22 -0.12 3 1 -0.01 -0.07 0.06 0.05 -0.10 -0.02 0.00 0.01 -0.29 4 6 0.01 -0.07 -0.03 -0.12 -0.12 -0.02 0.12 0.07 0.00 5 1 -0.16 -0.24 -0.06 -0.37 -0.28 -0.07 0.28 0.27 0.04 6 6 0.23 0.12 -0.03 0.13 0.03 0.05 0.08 -0.01 0.07 7 1 0.25 0.11 -0.06 0.07 0.01 0.07 0.20 0.12 0.16 8 1 0.41 0.29 0.01 0.39 0.19 0.10 -0.06 -0.21 0.04 9 6 -0.23 0.12 0.03 0.13 -0.03 0.05 -0.08 -0.01 -0.07 10 1 -0.41 0.29 -0.01 0.39 -0.19 0.10 0.06 -0.21 -0.04 11 1 -0.25 0.11 0.06 0.07 -0.01 0.07 -0.20 0.12 -0.16 12 6 -0.01 -0.07 0.03 -0.12 0.12 -0.02 -0.12 0.07 0.00 13 1 0.16 -0.24 0.06 -0.37 0.28 -0.07 -0.28 0.27 -0.04 14 6 0.00 -0.05 -0.01 -0.02 0.06 -0.03 0.02 -0.07 0.10 15 1 0.01 -0.07 -0.06 0.05 0.10 -0.02 0.00 0.01 0.29 16 1 -0.02 0.00 -0.02 0.00 0.07 -0.03 0.15 -0.22 0.12 4 5 6 A A A Frequencies -- 261.4665 344.2894 422.1947 Red. masses -- 2.1240 1.7082 2.1051 Frc consts -- 0.0856 0.1193 0.2211 IR Inten -- 0.1211 1.9624 0.3743 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.14 0.07 0.13 -0.01 -0.04 -0.10 -0.04 2 1 0.21 0.07 0.16 0.17 0.33 0.01 -0.10 -0.37 -0.05 3 1 -0.10 -0.03 0.27 -0.07 0.10 0.21 0.02 -0.02 -0.29 4 6 0.13 0.00 0.10 -0.02 0.06 -0.06 -0.07 -0.01 0.12 5 1 0.36 0.04 0.13 -0.27 -0.05 -0.10 -0.07 -0.02 0.11 6 6 0.01 0.02 -0.06 -0.03 -0.02 0.04 -0.08 0.11 -0.03 7 1 0.17 0.04 -0.19 -0.30 -0.14 0.12 0.05 0.07 -0.23 8 1 -0.26 0.03 -0.10 0.24 0.02 0.08 -0.21 0.31 -0.03 9 6 -0.01 0.02 0.06 -0.03 0.02 0.04 0.08 0.11 0.03 10 1 0.26 0.03 0.10 0.24 -0.02 0.08 0.21 0.31 0.03 11 1 -0.17 0.04 0.19 -0.30 0.14 0.12 -0.05 0.07 0.23 12 6 -0.13 0.00 -0.10 -0.02 -0.06 -0.06 0.07 -0.01 -0.12 13 1 -0.36 0.04 -0.13 -0.27 0.05 -0.10 0.07 -0.02 -0.11 14 6 -0.03 -0.03 -0.14 0.07 -0.13 -0.01 0.04 -0.10 0.04 15 1 0.10 -0.03 -0.27 -0.07 -0.10 0.21 -0.02 -0.02 0.29 16 1 -0.21 0.07 -0.16 0.17 -0.33 0.01 0.10 -0.37 0.05 7 8 9 A A A Frequencies -- 437.7541 623.2739 662.2230 Red. masses -- 1.9883 1.4755 1.3958 Frc consts -- 0.2245 0.3377 0.3606 IR Inten -- 0.0655 5.9268 9.0142 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.01 0.05 0.04 0.01 -0.01 -0.07 0.00 0.04 2 1 -0.15 0.23 0.04 0.00 -0.13 -0.02 -0.29 -0.22 0.00 3 1 -0.11 -0.06 0.22 -0.05 0.11 -0.16 -0.05 0.12 -0.26 4 6 0.02 -0.02 -0.11 0.12 0.05 0.04 0.09 0.04 0.00 5 1 0.19 0.10 -0.08 -0.16 -0.18 -0.01 -0.08 -0.18 -0.04 6 6 0.08 -0.09 0.03 0.00 -0.03 -0.01 0.01 -0.04 -0.01 7 1 0.17 0.10 0.26 -0.37 -0.33 -0.13 -0.30 -0.24 -0.02 8 1 0.06 -0.39 0.01 0.24 0.21 0.04 0.27 0.06 0.03 9 6 0.08 0.09 0.03 0.00 -0.03 0.01 0.01 0.04 -0.01 10 1 0.06 0.39 0.01 -0.24 0.21 -0.04 0.27 -0.06 0.03 11 1 0.17 -0.10 0.26 0.37 -0.33 0.13 -0.30 0.24 -0.02 12 6 0.02 0.02 -0.11 -0.12 0.05 -0.04 0.09 -0.04 0.00 13 1 0.19 -0.10 -0.08 0.16 -0.18 0.01 -0.08 0.18 -0.04 14 6 -0.11 -0.01 0.05 -0.04 0.01 0.01 -0.07 0.00 0.04 15 1 -0.11 0.06 0.22 0.05 0.11 0.16 -0.05 -0.12 -0.26 16 1 -0.15 -0.23 0.04 0.00 -0.13 0.02 -0.29 0.22 0.00 10 11 12 A A A Frequencies -- 833.6964 878.0937 936.3952 Red. masses -- 2.2819 1.7661 1.3437 Frc consts -- 0.9345 0.8023 0.6942 IR Inten -- 0.0797 1.1118 52.0004 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.17 -0.02 -0.09 0.00 -0.10 0.00 0.02 0.00 2 1 -0.01 -0.16 -0.04 0.19 0.25 -0.05 -0.01 0.00 0.00 3 1 0.39 0.15 -0.31 -0.31 -0.02 0.20 -0.02 0.03 -0.02 4 6 -0.01 -0.10 0.06 0.07 -0.03 0.08 0.03 0.01 0.01 5 1 0.10 -0.06 0.08 -0.05 0.00 0.07 -0.01 -0.01 0.00 6 6 0.05 -0.06 0.00 0.04 -0.06 0.02 -0.09 -0.08 -0.01 7 1 0.28 -0.02 -0.16 0.05 -0.25 -0.30 0.42 0.28 0.05 8 1 -0.13 0.03 -0.02 -0.11 0.22 0.02 0.37 0.29 0.07 9 6 -0.05 -0.06 0.00 0.04 0.06 0.02 -0.09 0.08 -0.01 10 1 0.13 0.03 0.02 -0.11 -0.22 0.02 0.37 -0.29 0.07 11 1 -0.28 -0.02 0.16 0.05 0.25 -0.30 0.42 -0.28 0.05 12 6 0.01 -0.10 -0.06 0.07 0.03 0.08 0.03 -0.01 0.01 13 1 -0.10 -0.06 -0.08 -0.05 0.00 0.07 -0.01 0.01 0.00 14 6 -0.09 0.17 0.02 -0.09 0.00 -0.10 0.00 -0.02 0.00 15 1 -0.39 0.15 0.31 -0.31 0.02 0.20 -0.02 -0.03 -0.02 16 1 0.01 -0.16 0.04 0.19 -0.25 -0.05 -0.01 0.00 0.00 13 14 15 A A A Frequencies -- 937.8258 949.3027 992.5288 Red. masses -- 1.3532 1.2887 1.8895 Frc consts -- 0.7012 0.6843 1.0967 IR Inten -- 21.3457 3.8000 1.0412 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.02 0.01 0.09 0.02 0.17 0.01 2 1 0.00 0.03 -0.01 -0.01 -0.32 0.09 -0.26 -0.06 -0.04 3 1 0.01 -0.02 0.02 0.05 0.10 -0.20 -0.01 0.30 -0.29 4 6 -0.03 -0.02 0.00 -0.02 0.00 -0.01 -0.04 -0.07 0.01 5 1 0.00 0.04 0.01 0.16 -0.23 -0.01 -0.11 -0.06 0.01 6 6 0.10 0.07 0.02 -0.01 0.04 -0.05 0.05 -0.04 0.02 7 1 -0.38 -0.31 -0.10 -0.18 0.13 0.28 0.28 -0.02 -0.17 8 1 -0.41 -0.25 -0.06 0.15 -0.31 -0.04 -0.29 -0.04 -0.03 9 6 -0.10 0.07 -0.02 0.01 0.04 0.05 0.05 0.04 0.02 10 1 0.41 -0.25 0.06 -0.15 -0.31 0.04 -0.29 0.04 -0.03 11 1 0.38 -0.31 0.10 0.18 0.13 -0.28 0.28 0.02 -0.17 12 6 0.03 -0.02 0.00 0.02 0.00 0.01 -0.04 0.07 0.01 13 1 0.00 0.04 -0.01 -0.16 -0.23 0.01 -0.11 0.06 0.01 14 6 0.00 0.00 0.01 0.02 0.01 -0.09 0.02 -0.17 0.01 15 1 -0.01 -0.02 -0.02 -0.05 0.10 0.20 -0.01 -0.30 -0.29 16 1 0.00 0.03 0.01 0.01 -0.32 -0.09 -0.26 0.06 -0.04 16 17 18 A A A Frequencies -- 1032.3671 1032.4520 1042.9636 Red. masses -- 1.4466 1.1240 1.6849 Frc consts -- 0.9084 0.7059 1.0798 IR Inten -- 5.2723 9.1758 0.6198 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.04 -0.02 -0.01 -0.01 -0.01 0.15 -0.05 -0.04 2 1 0.16 -0.04 -0.02 0.17 -0.04 0.02 0.28 -0.03 -0.02 3 1 0.20 -0.11 0.07 -0.10 0.03 0.00 0.19 -0.10 0.04 4 6 -0.05 -0.02 -0.02 0.05 0.03 0.03 0.03 0.05 -0.01 5 1 0.37 0.33 0.06 -0.33 -0.41 -0.06 -0.39 -0.21 -0.09 6 6 -0.02 0.03 -0.01 -0.01 0.01 -0.02 -0.02 0.03 -0.01 7 1 -0.22 -0.06 0.05 0.11 0.18 0.13 0.09 0.19 0.12 8 1 0.26 0.15 0.04 -0.16 -0.28 -0.06 -0.20 -0.20 -0.05 9 6 0.02 0.03 0.01 -0.01 -0.01 -0.02 0.02 0.03 0.01 10 1 -0.26 0.15 -0.04 -0.16 0.28 -0.06 0.20 -0.20 0.05 11 1 0.22 -0.06 -0.05 0.11 -0.18 0.13 -0.09 0.19 -0.12 12 6 0.05 -0.02 0.02 0.05 -0.03 0.03 -0.03 0.05 0.01 13 1 -0.37 0.33 -0.06 -0.33 0.41 -0.06 0.39 -0.21 0.09 14 6 -0.12 -0.04 0.02 -0.01 0.01 -0.01 -0.15 -0.05 0.04 15 1 -0.20 -0.11 -0.07 -0.10 -0.03 0.00 -0.19 -0.10 -0.04 16 1 -0.16 -0.04 0.02 0.17 0.04 0.02 -0.28 -0.03 0.02 19 20 21 A A A Frequencies -- 1061.7804 1203.6631 1252.2097 Red. masses -- 1.3228 2.1086 1.1752 Frc consts -- 0.8786 1.7999 1.0857 IR Inten -- 12.4003 0.0338 0.0069 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.03 0.02 -0.03 0.15 -0.07 0.00 0.02 2 1 0.26 -0.11 0.01 0.00 -0.36 0.14 -0.18 0.07 0.00 3 1 -0.24 0.17 -0.06 0.13 0.03 -0.12 0.58 -0.32 0.11 4 6 -0.03 -0.06 0.06 -0.02 0.07 -0.13 0.04 0.02 0.01 5 1 0.40 -0.13 0.10 -0.18 0.26 -0.13 -0.03 -0.04 0.00 6 6 0.00 0.02 -0.04 0.02 -0.04 0.05 -0.01 0.01 0.00 7 1 -0.14 0.05 0.16 0.13 -0.13 -0.20 -0.07 -0.01 0.03 8 1 0.24 -0.15 -0.02 -0.17 0.21 0.04 0.02 0.03 0.01 9 6 0.00 -0.02 -0.04 -0.02 -0.04 -0.05 0.01 0.01 0.00 10 1 0.24 0.15 -0.02 0.17 0.21 -0.04 -0.02 0.03 -0.01 11 1 -0.14 -0.05 0.16 -0.13 -0.13 0.20 0.07 -0.01 -0.03 12 6 -0.03 0.06 0.06 0.02 0.07 0.13 -0.04 0.02 -0.01 13 1 0.40 0.13 0.10 0.18 0.26 0.13 0.03 -0.04 0.00 14 6 -0.01 -0.06 -0.03 -0.02 -0.03 -0.15 0.07 0.00 -0.02 15 1 -0.24 -0.17 -0.06 -0.13 0.03 0.12 -0.58 -0.32 -0.11 16 1 0.26 0.11 0.01 0.00 -0.36 -0.14 0.18 0.07 0.00 22 23 24 A A A Frequencies -- 1259.8680 1335.2933 1335.5533 Red. masses -- 1.3936 1.2074 1.2623 Frc consts -- 1.3033 1.2684 1.3266 IR Inten -- 2.5674 3.0073 0.1982 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.06 0.02 -0.02 0.02 0.00 0.00 0.03 2 1 -0.48 0.37 -0.13 0.02 -0.08 0.03 -0.07 0.00 0.01 3 1 0.13 -0.09 0.05 -0.19 0.09 0.00 0.01 0.02 -0.02 4 6 0.03 -0.05 0.09 -0.01 -0.01 0.05 0.00 -0.01 0.06 5 1 -0.01 -0.04 0.08 -0.35 0.48 0.06 -0.37 0.49 0.08 6 6 -0.02 0.03 -0.04 0.02 -0.02 -0.07 0.02 -0.01 -0.08 7 1 -0.10 0.10 0.15 0.01 0.00 -0.02 0.00 0.01 -0.01 8 1 0.09 -0.12 -0.03 0.16 -0.21 -0.07 0.19 -0.24 -0.07 9 6 -0.02 -0.03 -0.04 0.02 0.02 -0.07 -0.02 -0.01 0.08 10 1 0.09 0.12 -0.03 0.16 0.21 -0.07 -0.19 -0.24 0.07 11 1 -0.10 -0.10 0.15 0.01 0.00 -0.02 0.00 0.01 0.01 12 6 0.03 0.05 0.09 -0.01 0.01 0.05 0.00 -0.01 -0.06 13 1 -0.01 0.04 0.08 -0.35 -0.48 0.06 0.37 0.49 -0.08 14 6 0.02 -0.01 -0.06 0.02 0.02 0.02 0.00 0.00 -0.03 15 1 0.13 0.09 0.05 -0.19 -0.09 0.00 -0.01 0.02 0.02 16 1 -0.48 -0.37 -0.13 0.02 0.08 0.03 0.07 0.00 -0.01 25 26 27 A A A Frequencies -- 1365.4306 1380.8316 1473.1488 Red. masses -- 1.3129 1.3715 1.1704 Frc consts -- 1.4422 1.5408 1.4965 IR Inten -- 1.2712 6.7573 0.8440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 -0.05 -0.08 0.08 -0.02 -0.03 0.00 0.01 2 1 0.63 -0.18 0.06 0.22 -0.08 0.03 0.20 0.11 0.03 3 1 0.07 -0.07 0.01 0.56 -0.22 0.02 0.02 0.07 -0.19 4 6 -0.01 0.03 0.01 0.00 0.02 0.04 0.04 -0.06 -0.01 5 1 0.00 0.02 0.01 -0.06 0.06 0.05 -0.09 0.15 -0.01 6 6 0.01 -0.02 -0.01 0.01 -0.01 -0.02 0.01 -0.01 -0.02 7 1 0.05 -0.08 -0.13 0.03 -0.05 -0.10 -0.18 0.14 0.39 8 1 0.09 -0.08 -0.01 0.13 -0.15 -0.02 -0.23 0.33 -0.02 9 6 -0.01 -0.02 0.01 0.01 0.01 -0.02 -0.01 -0.01 0.02 10 1 -0.09 -0.08 0.01 0.13 0.15 -0.02 0.23 0.33 0.02 11 1 -0.05 -0.08 0.13 0.03 0.05 -0.10 0.18 0.14 -0.39 12 6 0.01 0.03 -0.01 0.00 -0.02 0.04 -0.04 -0.06 0.01 13 1 0.00 0.02 -0.01 -0.06 -0.06 0.05 0.09 0.15 0.01 14 6 0.10 0.02 0.05 -0.08 -0.08 -0.02 0.03 0.00 -0.01 15 1 -0.07 -0.07 -0.01 0.56 0.22 0.02 -0.02 0.07 0.19 16 1 -0.63 -0.18 -0.06 0.22 0.08 0.03 -0.20 0.11 -0.03 28 29 30 A A A Frequencies -- 1478.0557 1504.9969 1515.5555 Red. masses -- 1.2007 1.0989 1.1242 Frc consts -- 1.5455 1.4664 1.5214 IR Inten -- 1.6217 10.4510 0.1572 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.02 0.05 -0.03 0.00 -0.06 0.04 2 1 0.14 0.01 0.03 -0.19 -0.46 -0.06 0.11 0.46 0.05 3 1 0.09 0.02 -0.10 -0.08 -0.13 0.46 0.12 0.10 -0.44 4 6 0.05 -0.06 -0.01 0.01 -0.01 0.00 -0.02 0.02 0.00 5 1 -0.11 0.17 0.00 -0.02 0.00 -0.01 0.05 -0.04 0.00 6 6 0.01 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.01 0.01 7 1 -0.19 0.15 0.42 -0.03 0.03 0.07 0.06 -0.05 -0.15 8 1 -0.24 0.34 -0.02 -0.05 0.06 0.00 0.09 -0.11 0.02 9 6 0.01 0.01 -0.03 0.00 0.00 0.00 0.01 0.01 -0.01 10 1 -0.24 -0.34 -0.02 -0.05 -0.06 0.00 -0.09 -0.11 -0.02 11 1 -0.19 -0.15 0.42 -0.03 -0.03 0.07 -0.06 -0.05 0.15 12 6 0.05 0.06 -0.01 0.01 0.01 0.00 0.02 0.02 0.00 13 1 -0.11 -0.17 0.00 -0.02 0.00 -0.01 -0.05 -0.04 0.00 14 6 -0.03 -0.02 0.01 0.02 -0.05 -0.03 0.00 -0.06 -0.04 15 1 0.09 -0.02 -0.10 -0.08 0.13 0.46 -0.12 0.10 0.44 16 1 0.14 -0.01 0.03 -0.19 0.46 -0.06 -0.11 0.46 -0.05 31 32 33 A A A Frequencies -- 1734.4406 1734.4693 3014.0993 Red. masses -- 4.5255 4.4774 1.0639 Frc consts -- 8.0211 7.9361 5.6947 IR Inten -- 7.1247 6.7522 14.8993 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.01 0.03 -0.03 -0.01 -0.02 -0.04 0.00 2 1 -0.07 0.11 -0.01 -0.09 0.08 -0.02 0.04 -0.01 -0.28 3 1 0.06 -0.06 0.01 0.04 -0.05 0.05 0.24 0.55 0.24 4 6 -0.17 0.22 0.10 -0.17 0.21 0.10 0.00 0.00 0.00 5 1 0.14 -0.22 0.13 0.14 -0.23 0.12 0.00 0.00 0.00 6 6 0.15 -0.18 -0.12 0.15 -0.18 -0.12 0.00 0.00 0.00 7 1 -0.02 -0.05 0.31 -0.02 -0.05 0.32 0.00 0.00 0.00 8 1 -0.17 0.27 -0.17 -0.17 0.27 -0.17 0.00 0.00 0.01 9 6 -0.15 -0.18 0.12 0.15 0.18 -0.12 0.00 0.00 0.00 10 1 0.17 0.27 0.17 -0.17 -0.27 -0.17 0.00 0.00 0.01 11 1 0.02 -0.05 -0.31 -0.02 0.05 0.32 0.00 0.00 0.00 12 6 0.17 0.22 -0.10 -0.17 -0.21 0.10 0.00 0.00 0.00 13 1 -0.14 -0.22 -0.13 0.14 0.23 0.12 0.00 0.00 0.00 14 6 -0.02 -0.04 0.01 0.03 0.03 -0.01 -0.02 0.04 0.00 15 1 -0.06 -0.06 -0.01 0.04 0.05 0.05 0.24 -0.55 0.24 16 1 0.07 0.11 0.01 -0.09 -0.08 -0.02 0.04 0.01 -0.28 34 35 36 A A A Frequencies -- 3025.4027 3058.6423 3073.6596 Red. masses -- 1.0630 1.0993 1.0976 Frc consts -- 5.7328 6.0595 6.1096 IR Inten -- 62.1271 5.5713 36.2716 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.01 0.00 0.02 0.06 0.00 -0.02 -0.06 2 1 -0.05 0.01 0.34 0.09 0.01 -0.61 -0.10 0.00 0.64 3 1 -0.23 -0.52 -0.23 -0.13 -0.29 -0.11 0.10 0.23 0.09 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.00 0.00 0.01 -0.01 -0.01 0.05 0.01 0.01 -0.10 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 8 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.00 0.00 -0.01 0.01 -0.01 -0.05 0.01 -0.01 -0.10 14 6 -0.02 0.04 0.01 0.00 0.02 -0.06 0.00 0.02 -0.06 15 1 0.23 -0.52 0.23 0.13 -0.29 0.11 0.10 -0.23 0.09 16 1 0.05 0.01 -0.34 -0.09 0.01 0.61 -0.10 0.00 0.64 37 38 39 A A A Frequencies -- 3134.0758 3135.4927 3155.5106 Red. masses -- 1.0834 1.0840 1.0658 Frc consts -- 6.2700 6.2792 6.2524 IR Inten -- 0.0977 52.5750 8.9465 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 1 0.00 0.00 0.04 -0.02 0.00 0.09 0.00 0.00 0.00 3 1 0.01 0.03 0.01 0.01 0.03 0.01 0.00 -0.01 0.00 4 6 0.01 0.00 -0.06 0.01 0.00 -0.06 -0.01 0.00 0.02 5 1 -0.07 -0.07 0.67 -0.07 -0.07 0.67 0.02 0.01 -0.15 6 6 0.01 -0.01 0.00 0.01 -0.01 0.00 0.03 -0.03 -0.03 7 1 -0.07 0.12 -0.08 -0.07 0.12 -0.08 -0.19 0.31 -0.20 8 1 -0.01 -0.01 0.09 -0.01 -0.01 0.08 -0.07 -0.04 0.55 9 6 -0.01 -0.01 0.00 0.01 0.01 0.00 0.03 0.03 -0.03 10 1 0.01 -0.01 -0.09 -0.01 0.01 0.08 -0.07 0.04 0.55 11 1 0.07 0.12 0.08 -0.07 -0.12 -0.08 -0.19 -0.31 -0.20 12 6 -0.01 0.00 0.06 0.01 0.00 -0.06 -0.01 0.00 0.02 13 1 0.07 -0.07 -0.67 -0.07 0.07 0.67 0.02 -0.01 -0.15 14 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 -0.01 0.03 -0.01 0.01 -0.03 0.01 0.00 0.01 0.00 16 1 0.00 0.00 -0.04 -0.02 0.00 0.09 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3155.7978 3233.5521 3233.7751 Red. masses -- 1.0663 1.1155 1.1155 Frc consts -- 6.2567 6.8721 6.8730 IR Inten -- 4.1118 10.2697 32.5868 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 3 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 5 1 -0.02 -0.02 0.16 0.01 0.01 -0.07 0.01 0.01 -0.08 6 6 -0.03 0.03 0.03 0.02 -0.04 0.06 0.02 -0.04 0.06 7 1 0.19 -0.30 0.20 -0.26 0.42 -0.26 -0.26 0.42 -0.26 8 1 0.07 0.04 -0.55 0.06 0.02 -0.42 0.06 0.02 -0.42 9 6 0.03 0.03 -0.03 -0.02 -0.04 -0.06 0.02 0.04 0.06 10 1 -0.07 0.04 0.55 -0.06 0.02 0.42 0.06 -0.02 -0.42 11 1 -0.19 -0.30 -0.20 0.26 0.42 0.26 -0.26 -0.42 -0.26 12 6 -0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 13 1 0.02 -0.02 -0.16 -0.01 0.01 0.07 0.01 -0.01 -0.08 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 309.57073 865.882241045.96019 X 0.99996 0.00000 -0.00877 Y 0.00000 1.00000 0.00000 Z 0.00877 0.00000 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27979 0.10003 0.08281 Rotational constants (GHZ): 5.82982 2.08428 1.72544 Zero-point vibrational energy 373875.1 (Joules/Mol) 89.35829 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.68 140.26 149.20 376.19 495.36 (Kelvin) 607.44 629.83 896.75 952.79 1199.50 1263.38 1347.26 1349.32 1365.83 1428.03 1485.34 1485.47 1500.59 1527.66 1731.80 1801.65 1812.67 1921.19 1921.56 1964.55 1986.71 2119.53 2126.59 2165.35 2180.54 2495.47 2495.51 4336.61 4352.87 4400.70 4422.31 4509.23 4511.27 4540.07 4540.48 4652.35 4652.68 Zero-point correction= 0.142402 (Hartree/Particle) Thermal correction to Energy= 0.149718 Thermal correction to Enthalpy= 0.150662 Thermal correction to Gibbs Free Energy= 0.110672 Sum of electronic and zero-point Energies= -234.468283 Sum of electronic and thermal Energies= -234.460967 Sum of electronic and thermal Enthalpies= -234.460023 Sum of electronic and thermal Free Energies= -234.500013 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 93.949 25.454 84.166 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.130 Vibrational 92.172 19.493 17.906 Vibration 1 0.597 1.972 4.339 Vibration 2 0.603 1.951 3.504 Vibration 3 0.605 1.946 3.384 Vibration 4 0.669 1.743 1.652 Vibration 5 0.723 1.587 1.192 Vibration 6 0.785 1.422 0.885 Vibration 7 0.798 1.388 0.834 Q Log10(Q) Ln(Q) Total Bot 0.124326D-50 -50.905440 -117.214106 Total V=0 0.393157D+15 14.594566 33.605229 Vib (Bot) 0.224414D-63 -63.648950 -146.557124 Vib (Bot) 1 0.323942D+01 0.510467 1.175394 Vib (Bot) 2 0.210616D+01 0.323491 0.744865 Vib (Bot) 3 0.197767D+01 0.296155 0.681922 Vib (Bot) 4 0.742318D+00 -0.129410 -0.297977 Vib (Bot) 5 0.537860D+00 -0.269331 -0.620157 Vib (Bot) 6 0.415198D+00 -0.381744 -0.878999 Vib (Bot) 7 0.395610D+00 -0.402733 -0.927327 Vib (V=0) 0.709668D+02 1.851055 4.262211 Vib (V=0) 1 0.377778D+01 0.577236 1.329136 Vib (V=0) 2 0.266469D+01 0.425647 0.980089 Vib (V=0) 3 0.253990D+01 0.404817 0.932125 Vib (V=0) 4 0.139501D+01 0.144576 0.332899 Vib (V=0) 5 0.123437D+01 0.091444 0.210557 Vib (V=0) 6 0.114992D+01 0.060666 0.139688 Vib (V=0) 7 0.113758D+01 0.055982 0.128902 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.189545D+06 5.277713 12.152384 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001199 0.000002955 -0.000000170 2 1 0.000000758 -0.000001402 0.000002208 3 1 -0.000002162 0.000000648 0.000000638 4 6 -0.000002019 -0.000003153 -0.000006123 5 1 0.000000245 0.000002228 -0.000001128 6 6 0.000001468 -0.000001436 0.000000581 7 1 0.000001747 0.000001277 0.000000839 8 1 -0.000001094 -0.000001751 0.000000933 9 6 0.000001650 0.000001309 -0.000000343 10 1 -0.000000794 0.000001829 -0.000001078 11 1 0.000001745 -0.000001418 -0.000000572 12 6 -0.000002663 0.000003337 0.000005764 13 1 -0.000000107 -0.000002231 0.000001138 14 6 0.000000915 -0.000003040 0.000000334 15 1 -0.000002081 -0.000000475 -0.000000961 16 1 0.000001192 0.000001324 -0.000002059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006123 RMS 0.000001999 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006492 RMS 0.000002200 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 --- 0.00179 0.00214 0.00283 0.01839 0.01871 Eigenvalues --- 0.03116 0.03185 0.03847 0.03900 0.04000 Eigenvalues --- 0.04298 0.04459 0.04514 0.07765 0.08293 Eigenvalues --- 0.10552 0.10787 0.10928 0.11272 0.11502 Eigenvalues --- 0.11807 0.13246 0.13743 0.16058 0.16890 Eigenvalues --- 0.18649 0.20324 0.26930 0.30982 0.31010 Eigenvalues --- 0.32669 0.32707 0.33562 0.33950 0.34951 Eigenvalues --- 0.34956 0.35863 0.35870 0.36362 0.36369 Eigenvalues --- 0.64295 0.64390 Angle between quadratic step and forces= 74.59 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043978 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07517 0.00000 0.00000 -0.00001 -0.00001 2.07517 R2 2.07945 0.00000 0.00000 -0.00001 -0.00001 2.07944 R3 2.84303 0.00000 0.00000 0.00001 0.00001 2.84304 R4 2.92569 0.00000 0.00000 0.00001 0.00001 2.92570 R5 2.06346 0.00000 0.00000 -0.00001 -0.00001 2.06346 R6 2.51917 0.00000 0.00000 -0.00001 -0.00001 2.51917 R7 2.05374 0.00000 0.00000 -0.00001 -0.00001 2.05374 R8 2.05689 0.00000 0.00000 -0.00001 -0.00001 2.05689 R9 2.05689 0.00000 0.00000 -0.00001 -0.00001 2.05689 R10 2.05374 0.00000 0.00000 -0.00001 -0.00001 2.05374 R11 2.51917 0.00000 0.00000 -0.00001 -0.00001 2.51917 R12 2.06346 0.00000 0.00000 -0.00001 -0.00001 2.06346 R13 2.84303 0.00000 0.00000 0.00001 0.00001 2.84304 R14 2.07945 0.00000 0.00000 -0.00001 -0.00001 2.07944 R15 2.07517 0.00000 0.00000 -0.00001 -0.00001 2.07517 A1 1.85859 0.00000 0.00000 0.00000 0.00000 1.85860 A2 1.91446 0.00000 0.00000 0.00003 0.00003 1.91449 A3 1.91387 0.00000 0.00000 -0.00001 -0.00001 1.91386 A4 1.90774 0.00000 0.00000 -0.00004 -0.00004 1.90770 A5 1.88151 0.00000 0.00000 -0.00002 -0.00002 1.88150 A6 1.98328 0.00001 0.00000 0.00003 0.00003 1.98331 A7 2.01774 0.00000 0.00000 -0.00001 -0.00001 2.01772 A8 2.18875 0.00000 0.00000 0.00002 0.00002 2.18876 A9 2.07670 0.00000 0.00000 -0.00001 -0.00001 2.07670 A10 2.12672 0.00000 0.00000 0.00000 0.00000 2.12671 A11 2.12372 0.00000 0.00000 0.00001 0.00001 2.12372 A12 2.03275 0.00000 0.00000 0.00000 0.00000 2.03275 A13 2.03275 0.00000 0.00000 0.00000 0.00000 2.03275 A14 2.12372 0.00000 0.00000 0.00001 0.00001 2.12372 A15 2.12672 0.00000 0.00000 0.00000 0.00000 2.12671 A16 2.07670 0.00000 0.00000 -0.00001 -0.00001 2.07670 A17 2.18875 0.00000 0.00000 0.00002 0.00002 2.18876 A18 2.01774 0.00000 0.00000 -0.00001 -0.00001 2.01772 A19 1.98328 0.00001 0.00000 0.00003 0.00003 1.98331 A20 1.88151 0.00000 0.00000 -0.00002 -0.00002 1.88150 A21 1.91387 0.00000 0.00000 -0.00001 -0.00001 1.91386 A22 1.90774 0.00000 0.00000 -0.00004 -0.00004 1.90770 A23 1.91446 0.00000 0.00000 0.00003 0.00003 1.91449 A24 1.85859 0.00000 0.00000 0.00000 0.00000 1.85860 D1 -3.12151 0.00000 0.00000 -0.00026 -0.00026 -3.12177 D2 0.02088 0.00000 0.00000 -0.00025 -0.00025 0.02064 D3 1.12994 0.00000 0.00000 -0.00026 -0.00026 1.12968 D4 -2.01085 0.00000 0.00000 -0.00025 -0.00025 -2.01110 D5 -0.97244 0.00000 0.00000 -0.00023 -0.00023 -0.97267 D6 2.16995 0.00000 0.00000 -0.00022 -0.00022 2.16973 D7 1.01260 0.00000 0.00000 -0.00054 -0.00054 1.01207 D8 -1.10450 0.00000 0.00000 -0.00049 -0.00049 -1.10500 D9 -3.12119 0.00000 0.00000 -0.00048 -0.00048 -3.12168 D10 3.02929 0.00000 0.00000 -0.00055 -0.00055 3.02874 D11 0.91218 0.00000 0.00000 -0.00051 -0.00051 0.91168 D12 -1.10450 0.00000 0.00000 -0.00049 -0.00049 -1.10500 D13 -1.13679 0.00000 0.00000 -0.00059 -0.00059 -1.13738 D14 3.02929 0.00000 0.00000 -0.00055 -0.00055 3.02874 D15 1.01260 0.00000 0.00000 -0.00054 -0.00054 1.01207 D16 3.13453 0.00000 0.00000 -0.00001 -0.00001 3.13451 D17 -0.00619 0.00000 0.00000 -0.00002 -0.00002 -0.00621 D18 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D19 3.13623 0.00000 0.00000 -0.00001 -0.00001 3.13622 D20 3.13623 0.00000 0.00000 -0.00001 -0.00001 3.13622 D21 -0.00619 0.00000 0.00000 -0.00002 -0.00002 -0.00621 D22 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D23 3.13453 0.00000 0.00000 -0.00001 -0.00001 3.13451 D24 2.16995 0.00000 0.00000 -0.00022 -0.00022 2.16973 D25 -2.01085 0.00000 0.00000 -0.00025 -0.00025 -2.01110 D26 0.02088 0.00000 0.00000 -0.00025 -0.00025 0.02064 D27 -0.97244 0.00000 0.00000 -0.00023 -0.00023 -0.97267 D28 1.12994 0.00000 0.00000 -0.00026 -0.00026 1.12968 D29 -3.12151 0.00000 0.00000 -0.00026 -0.00026 -3.12177 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001238 0.001800 YES RMS Displacement 0.000440 0.001200 YES Predicted change in Energy=-4.340340D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0981 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1004 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5045 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5482 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3331 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0868 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0885 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0885 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0868 -DE/DX = 0.0 ! ! R11 R(9,12) 1.3331 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.5045 -DE/DX = 0.0 ! ! R14 R(14,15) 1.1004 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0981 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.4894 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6904 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.6566 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.3057 -DE/DX = 0.0 ! ! A5 A(3,1,14) 107.8026 -DE/DX = 0.0 ! ! A6 A(4,1,14) 113.6335 -DE/DX = 0.0 ! ! A7 A(1,4,5) 115.6077 -DE/DX = 0.0 ! ! A8 A(1,4,6) 125.4059 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.9864 -DE/DX = 0.0 ! ! A10 A(4,6,7) 121.852 -DE/DX = 0.0 ! ! A11 A(4,6,8) 121.6801 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.4679 -DE/DX = 0.0 ! ! A13 A(10,9,11) 116.4679 -DE/DX = 0.0 ! ! A14 A(10,9,12) 121.6801 -DE/DX = 0.0 ! ! A15 A(11,9,12) 121.852 -DE/DX = 0.0 ! ! A16 A(9,12,13) 118.9864 -DE/DX = 0.0 ! ! A17 A(9,12,14) 125.4059 -DE/DX = 0.0 ! ! A18 A(13,12,14) 115.6077 -DE/DX = 0.0 ! ! A19 A(1,14,12) 113.6335 -DE/DX = 0.0 ! ! A20 A(1,14,15) 107.8026 -DE/DX = 0.0 ! ! A21 A(1,14,16) 109.6566 -DE/DX = 0.0 ! ! A22 A(12,14,15) 109.3057 -DE/DX = 0.0 ! ! A23 A(12,14,16) 109.6904 -DE/DX = 0.0 ! ! A24 A(15,14,16) 106.4894 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -178.8492 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.1966 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 64.7409 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -115.2133 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -55.7168 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 124.329 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) 58.0179 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -63.2834 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -178.8311 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 173.5657 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 52.2643 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -63.2834 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) -65.133 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 173.5657 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 58.0179 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 179.5951 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -0.3546 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -0.3577 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 179.6926 -DE/DX = 0.0 ! ! D20 D(10,9,12,13) 179.6926 -DE/DX = 0.0 ! ! D21 D(10,9,12,14) -0.3546 -DE/DX = 0.0 ! ! D22 D(11,9,12,13) -0.3577 -DE/DX = 0.0 ! ! D23 D(11,9,12,14) 179.5951 -DE/DX = 0.0 ! ! D24 D(9,12,14,1) 124.329 -DE/DX = 0.0 ! ! D25 D(9,12,14,15) -115.2133 -DE/DX = 0.0 ! ! D26 D(9,12,14,16) 1.1966 -DE/DX = 0.0 ! ! D27 D(13,12,14,1) -55.7168 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 64.7409 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 15 22:51:16 2014.