Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6140. 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 25-Feb-2016 ****************************************** %chk=H:\Transition structures edit\Gauche 631g.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 0.65969 0.91651 -0.48193 H 1.01032 1.93642 -0.61529 H 0.51576 0.4831 -1.46463 C -0.70288 0.95817 0.26233 H -1.36286 1.65935 -0.23629 H -0.53647 1.32615 1.27172 C 1.69684 0.1353 0.28746 H 1.9552 0.53901 1.25221 C -1.35244 -0.40218 0.31703 H -0.77256 -1.17422 0.78977 C 2.27603 -0.9696 -0.13304 H 2.04392 -1.40166 -1.08902 H 3.00774 -1.48605 0.45872 C -2.53783 -0.68356 -0.18127 H -3.14283 0.06123 -0.66548 H -2.95466 -1.67122 -0.12525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0867 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0836 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5531 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.5093 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0844 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0872 calculate D2E/DX2 analytically ! ! R7 R(4,9) 1.5085 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0772 calculate D2E/DX2 analytically ! ! R9 R(7,11) 1.3165 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0751 calculate D2E/DX2 analytically ! ! R11 R(9,14) 1.3163 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0745 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0735 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0748 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0735 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.8754 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.4634 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 109.064 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.1939 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 110.2758 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 111.8673 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 109.3261 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 108.6452 calculate D2E/DX2 analytically ! ! A9 A(1,4,9) 111.775 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 107.531 calculate D2E/DX2 analytically ! ! A11 A(5,4,9) 109.738 calculate D2E/DX2 analytically ! ! A12 A(6,4,9) 109.7234 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 115.3003 calculate D2E/DX2 analytically ! ! A14 A(1,7,11) 125.0243 calculate D2E/DX2 analytically ! ! A15 A(8,7,11) 119.6747 calculate D2E/DX2 analytically ! ! A16 A(4,9,10) 115.5492 calculate D2E/DX2 analytically ! ! A17 A(4,9,14) 124.5298 calculate D2E/DX2 analytically ! ! A18 A(10,9,14) 119.9144 calculate D2E/DX2 analytically ! ! A19 A(7,11,12) 121.7797 calculate D2E/DX2 analytically ! ! A20 A(7,11,13) 121.8439 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 116.3762 calculate D2E/DX2 analytically ! ! A22 A(9,14,15) 121.9607 calculate D2E/DX2 analytically ! ! A23 A(9,14,16) 121.7758 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 116.2635 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 50.301 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -66.7783 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,9) 172.0016 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -67.0142 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 175.9065 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,9) 54.6864 calculate D2E/DX2 analytically ! ! D7 D(7,1,4,5) 170.6354 calculate D2E/DX2 analytically ! ! D8 D(7,1,4,6) 53.5561 calculate D2E/DX2 analytically ! ! D9 D(7,1,4,9) -67.664 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) 57.5257 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,11) -122.7829 calculate D2E/DX2 analytically ! ! D12 D(3,1,7,8) 175.8121 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,11) -4.4964 calculate D2E/DX2 analytically ! ! D14 D(4,1,7,8) -62.4576 calculate D2E/DX2 analytically ! ! D15 D(4,1,7,11) 117.2339 calculate D2E/DX2 analytically ! ! D16 D(1,4,9,10) 58.1812 calculate D2E/DX2 analytically ! ! D17 D(1,4,9,14) -120.8782 calculate D2E/DX2 analytically ! ! D18 D(5,4,9,10) 179.6441 calculate D2E/DX2 analytically ! ! D19 D(5,4,9,14) 0.5848 calculate D2E/DX2 analytically ! ! D20 D(6,4,9,10) -62.4122 calculate D2E/DX2 analytically ! ! D21 D(6,4,9,14) 118.5284 calculate D2E/DX2 analytically ! ! D22 D(1,7,11,12) 0.3243 calculate D2E/DX2 analytically ! ! D23 D(1,7,11,13) -179.8706 calculate D2E/DX2 analytically ! ! D24 D(8,7,11,12) -179.9968 calculate D2E/DX2 analytically ! ! D25 D(8,7,11,13) -0.1917 calculate D2E/DX2 analytically ! ! D26 D(4,9,14,15) -0.6328 calculate D2E/DX2 analytically ! ! D27 D(4,9,14,16) 179.4375 calculate D2E/DX2 analytically ! ! D28 D(10,9,14,15) -179.6537 calculate D2E/DX2 analytically ! ! D29 D(10,9,14,16) 0.4166 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 0.659690 0.916514 -0.481931 2 1 0 1.010322 1.936415 -0.615288 3 1 0 0.515758 0.483097 -1.464630 4 6 0 -0.702876 0.958171 0.262333 5 1 0 -1.362860 1.659353 -0.236293 6 1 0 -0.536471 1.326148 1.271716 7 6 0 1.696837 0.135297 0.287464 8 1 0 1.955198 0.539011 1.252205 9 6 0 -1.352444 -0.402183 0.317031 10 1 0 -0.772563 -1.174215 0.789770 11 6 0 2.276028 -0.969595 -0.133035 12 1 0 2.043924 -1.401660 -1.089022 13 1 0 3.007738 -1.486049 0.458724 14 6 0 -2.537829 -0.683556 -0.181271 15 1 0 -3.142830 0.061234 -0.665483 16 1 0 -2.954657 -1.671221 -0.125247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086704 0.000000 3 H 1.083635 1.754454 0.000000 4 C 1.553142 2.159219 2.166371 0.000000 5 H 2.168607 2.419172 2.534087 1.084372 0.000000 6 H 2.161916 2.515110 3.050493 1.087176 1.751581 7 C 1.509285 2.128448 2.141435 2.537001 3.458152 8 H 2.197289 2.516557 3.075111 2.867211 3.805299 9 C 2.534953 3.452669 2.729142 1.508474 2.134527 10 H 2.835440 3.850829 3.080385 2.197753 3.070890 11 C 2.508323 3.206162 2.642349 3.570219 4.490383 12 H 2.767416 3.526401 2.455337 3.865213 4.658661 13 H 3.488620 4.105659 3.713057 4.447633 5.429432 14 C 3.588140 4.431929 3.511764 2.501820 2.621603 15 H 3.901840 4.557137 3.768537 2.760202 2.430325 16 H 4.459496 5.382958 4.298699 3.483452 3.693084 6 7 8 9 10 6 H 0.000000 7 C 2.715611 0.000000 8 H 2.613117 1.077247 0.000000 9 C 2.136437 3.096429 3.563831 0.000000 10 H 2.557308 2.839907 3.254177 1.075071 0.000000 11 C 3.892803 1.316460 2.073093 3.700044 3.191762 12 H 4.435365 2.092228 3.042272 3.809364 3.393256 13 H 4.596828 2.092022 2.416262 4.495112 3.807559 14 C 3.186772 4.338505 4.872044 1.316288 2.073603 15 H 3.485090 4.933150 5.467695 2.094176 3.043396 16 H 4.096749 5.007018 5.557803 2.091209 2.417810 11 12 13 14 15 11 C 0.000000 12 H 1.074460 0.000000 13 H 1.073454 1.825261 0.000000 14 C 4.822589 4.725690 5.639761 0.000000 15 H 5.541672 5.405725 6.441072 1.074802 0.000000 16 H 5.277538 5.097778 5.993786 1.073483 1.824463 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 -0.659690 0.916514 0.481931 2 1 0 -1.010322 1.936415 0.615288 3 1 0 -0.515758 0.483097 1.464630 4 6 0 0.702876 0.958171 -0.262333 5 1 0 1.362860 1.659353 0.236293 6 1 0 0.536471 1.326148 -1.271716 7 6 0 -1.696837 0.135297 -0.287464 8 1 0 -1.955198 0.539011 -1.252205 9 6 0 1.352444 -0.402183 -0.317031 10 1 0 0.772563 -1.174215 -0.789770 11 6 0 -2.276028 -0.969595 0.133035 12 1 0 -2.043924 -1.401660 1.089022 13 1 0 -3.007738 -1.486049 -0.458724 14 6 0 2.537829 -0.683556 0.181271 15 1 0 3.142830 0.061234 0.665483 16 1 0 2.954657 -1.671221 0.125247 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080449 1.9301992 1.6595864 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 217.6660757523 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= 3.92D-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) = -234.609139926 A.U. after 13 cycles NFock= 13 Conv=0.65D-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=19573711. 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= 7.26D-02 6.03D-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= 4.37D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.44D-05 7.66D-04. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 3.93D-08 3.11D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.50D-11 5.95D-07. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.44D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 242 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 -- -10.18375 -10.18343 -10.18310 -10.17806 -10.17102 Alpha occ. eigenvalues -- -10.16750 -0.81075 -0.76793 -0.71254 -0.63088 Alpha occ. eigenvalues -- -0.56118 -0.54629 -0.47254 -0.46006 -0.43077 Alpha occ. eigenvalues -- -0.42871 -0.39132 -0.36967 -0.36083 -0.33496 Alpha occ. eigenvalues -- -0.32698 -0.26018 -0.24720 Alpha virt. eigenvalues -- 0.02290 0.03389 0.11778 0.13005 0.13412 Alpha virt. eigenvalues -- 0.13829 0.15497 0.17746 0.18533 0.19425 Alpha virt. eigenvalues -- 0.19710 0.20486 0.23481 0.29613 0.30829 Alpha virt. eigenvalues -- 0.37470 0.38058 0.49150 0.49634 0.52747 Alpha virt. eigenvalues -- 0.53630 0.55807 0.58054 0.61914 0.63035 Alpha virt. eigenvalues -- 0.64236 0.66515 0.68014 0.69396 0.70686 Alpha virt. eigenvalues -- 0.72681 0.76247 0.84179 0.85553 0.86411 Alpha virt. eigenvalues -- 0.87219 0.89828 0.90785 0.93346 0.94106 Alpha virt. eigenvalues -- 0.94858 0.98077 0.99095 1.00412 1.07894 Alpha virt. eigenvalues -- 1.14624 1.15605 1.24299 1.28951 1.39074 Alpha virt. eigenvalues -- 1.42131 1.48838 1.51402 1.57838 1.63381 Alpha virt. eigenvalues -- 1.68712 1.71516 1.81148 1.85461 1.87404 Alpha virt. eigenvalues -- 1.89784 1.96327 1.99663 2.00359 2.06603 Alpha virt. eigenvalues -- 2.10228 2.19127 2.20764 2.25227 2.25896 Alpha virt. eigenvalues -- 2.35246 2.38447 2.44554 2.50473 2.51710 Alpha virt. eigenvalues -- 2.58193 2.62380 2.79507 2.80849 2.89535 Alpha virt. eigenvalues -- 2.91164 4.12438 4.14806 4.19067 4.34162 Alpha virt. eigenvalues -- 4.42715 4.50701 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.050794 0.360661 0.367783 0.346141 -0.029119 -0.045318 2 H 0.360661 0.600799 -0.033932 -0.036941 -0.003787 -0.001913 3 H 0.367783 -0.033932 0.585862 -0.036823 -0.002013 0.005884 4 C 0.346141 -0.036941 -0.036823 5.064317 0.364094 0.367106 5 H -0.029119 -0.003787 -0.002013 0.364094 0.594724 -0.034809 6 H -0.045318 -0.001913 0.005884 0.367106 -0.034809 0.601710 7 C 0.403850 -0.033342 -0.038802 -0.047652 0.004439 -0.005786 8 H -0.058921 -0.002275 0.005510 -0.001325 -0.000072 0.004518 9 C -0.047689 0.005493 -0.002364 0.398311 -0.039357 -0.035597 10 H -0.003636 0.000070 0.000063 -0.059336 0.005614 -0.001227 11 C -0.035693 0.001378 -0.006639 -0.002050 -0.000089 0.000288 12 H -0.013602 0.000180 0.006956 0.000265 -0.000010 0.000030 13 H 0.005513 -0.000230 0.000056 -0.000137 0.000004 0.000003 14 C -0.001637 -0.000020 0.001736 -0.034992 -0.006397 0.000527 15 H 0.000169 -0.000019 0.000071 -0.013640 0.007406 0.000220 16 H -0.000131 0.000004 -0.000062 0.005517 0.000043 -0.000234 7 8 9 10 11 12 1 C 0.403850 -0.058921 -0.047689 -0.003636 -0.035693 -0.013602 2 H -0.033342 -0.002275 0.005493 0.000070 0.001378 0.000180 3 H -0.038802 0.005510 -0.002364 0.000063 -0.006639 0.006956 4 C -0.047652 -0.001325 0.398311 -0.059336 -0.002050 0.000265 5 H 0.004439 -0.000072 -0.039357 0.005614 -0.000089 -0.000010 6 H -0.005786 0.004518 -0.035597 -0.001227 0.000288 0.000030 7 C 4.755265 0.368514 -0.004704 0.008779 0.694981 -0.034596 8 H 0.368514 0.612293 -0.000469 0.000161 -0.049098 0.006637 9 C -0.004704 -0.000469 4.759354 0.368315 0.000249 0.000060 10 H 0.008779 0.000161 0.368315 0.593114 0.002919 0.000088 11 C 0.694981 -0.049098 0.000249 0.002919 4.994783 0.370988 12 H -0.034596 0.006637 0.000060 0.000088 0.370988 0.570925 13 H -0.025164 -0.009057 -0.000036 0.000047 0.365885 -0.045458 14 C 0.000240 -0.000012 0.696103 -0.046916 0.000183 -0.000015 15 H 0.000010 0.000000 -0.034573 0.006398 -0.000002 0.000000 16 H 0.000003 0.000000 -0.026529 -0.008497 0.000003 0.000000 13 14 15 16 1 C 0.005513 -0.001637 0.000169 -0.000131 2 H -0.000230 -0.000020 -0.000019 0.000004 3 H 0.000056 0.001736 0.000071 -0.000062 4 C -0.000137 -0.034992 -0.013640 0.005517 5 H 0.000004 -0.006397 0.007406 0.000043 6 H 0.000003 0.000527 0.000220 -0.000234 7 C -0.025164 0.000240 0.000010 0.000003 8 H -0.009057 -0.000012 0.000000 0.000000 9 C -0.000036 0.696103 -0.034573 -0.026529 10 H 0.000047 -0.046916 0.006398 -0.008497 11 C 0.365885 0.000183 -0.000002 0.000003 12 H -0.045458 -0.000015 0.000000 0.000000 13 H 0.571039 0.000001 0.000000 0.000000 14 C 0.000001 4.997300 0.369150 0.368019 15 H 0.000000 0.369150 0.578654 -0.046151 16 H 0.000000 0.368019 -0.046151 0.571590 Mulliken charges: 1 1 C -0.299165 2 H 0.143873 3 H 0.146715 4 C -0.312856 5 H 0.139331 6 H 0.144599 7 C -0.046033 8 H 0.123596 9 C -0.036567 10 H 0.134043 11 C -0.338084 12 H 0.137553 13 H 0.137533 14 C -0.343268 15 H 0.132305 16 H 0.136424 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008577 4 C -0.028926 7 C 0.077564 9 C 0.097476 11 C -0.062998 14 C -0.074538 APT charges: 1 1 C -0.818895 2 H 0.470862 3 H 0.317864 4 C -0.853780 5 H 0.432085 6 H 0.385454 7 C -0.729455 8 H 0.411821 9 C -0.776554 10 H 0.276527 11 C -0.590291 12 H 0.330444 13 H 0.613548 14 C -0.501991 15 H 0.470589 16 H 0.561771 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.030170 4 C -0.036240 7 C -0.317634 9 C -0.500026 11 C 0.353701 14 C 0.530369 Electronic spatial extent (au): = 769.8530 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1669 Y= 0.3534 Z= -0.0786 Tot= 0.3987 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0776 YY= -36.6583 ZZ= -38.0396 XY= 0.6061 XZ= 1.6753 YZ= -0.1266 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1524 YY= 1.2669 ZZ= -0.1145 XY= 0.6061 XZ= 1.6753 YZ= -0.1266 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8417 YYY= -0.1046 ZZZ= -0.2188 XYY= 0.1637 XXY= -3.5163 XXZ= 0.5165 XZZ= -3.2206 YZZ= 0.7196 YYZ= 0.0070 XYZ= 1.4416 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -754.9901 YYYY= -213.6998 ZZZZ= -91.1891 XXXY= 8.4334 XXXZ= 23.9036 YYYX= -3.4460 YYYZ= 1.1499 ZZZX= 1.3433 ZZZY= -2.1004 XXYY= -149.1270 XXZZ= -142.7393 YYZZ= -51.2128 XXYZ= 1.4406 YYXZ= -0.2754 ZZXY= 2.7100 N-N= 2.176660757523D+02 E-N=-9.775682706979D+02 KE= 2.325030656204D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 94.541 7.216 90.039 13.017 -7.912 67.872 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 -0.001352115 -0.004662945 0.013250098 2 1 0.002342870 0.007890437 -0.001618988 3 1 -0.000450514 -0.002807549 -0.007875485 4 6 0.004406921 -0.010919112 -0.006655180 5 1 -0.005190733 0.005633787 -0.003052360 6 1 0.001066571 0.003634251 0.007648001 7 6 -0.011836863 0.015327781 -0.005835024 8 1 0.002549235 0.003482675 0.009336358 9 6 0.012429797 0.014990266 0.004302270 10 1 0.005339668 -0.007807725 0.004543591 11 6 0.005927806 -0.009875826 -0.002424516 12 1 -0.002141852 -0.003931356 -0.008894647 13 1 0.006845523 -0.005006409 0.005379739 14 6 -0.010242413 -0.003769354 -0.004035615 15 1 -0.005585087 0.007001539 -0.004447826 16 1 -0.004108816 -0.009180460 0.000379585 ------------------------------------------------------------------- Cartesian Forces: Max 0.015327781 RMS 0.007013975 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022364706 RMS 0.005365134 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 --- 0.00240 0.00268 0.00342 0.01955 0.01973 Eigenvalues --- 0.03222 0.03262 0.04019 0.04043 0.04221 Eigenvalues --- 0.04513 0.04582 0.04882 0.07425 0.07971 Eigenvalues --- 0.10477 0.10987 0.11126 0.11425 0.11740 Eigenvalues --- 0.12045 0.13554 0.13650 0.16882 0.17292 Eigenvalues --- 0.20320 0.20483 0.27098 0.30774 0.31766 Eigenvalues --- 0.35274 0.35456 0.36224 0.36462 0.37973 Eigenvalues --- 0.38611 0.38740 0.38824 0.39210 0.39248 Eigenvalues --- 0.70608 0.70705 RFO step: Lambda=-4.18057493D-03 EMin= 2.40230406D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03961319 RMS(Int)= 0.00035540 Iteration 2 RMS(Cart)= 0.00061271 RMS(Int)= 0.00004015 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00004015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05357 0.00836 0.00000 0.02390 0.02390 2.07747 R2 2.04777 0.00833 0.00000 0.02379 0.02379 2.07156 R3 2.93501 0.00101 0.00000 -0.00475 -0.00475 2.93026 R4 2.85214 -0.00032 0.00000 -0.00790 -0.00790 2.84423 R5 2.04917 0.00821 0.00000 0.02285 0.02285 2.07202 R6 2.05446 0.00849 0.00000 0.02508 0.02508 2.07954 R7 2.85060 -0.00015 0.00000 -0.00748 -0.00748 2.84312 R8 2.03570 0.01028 0.00000 0.02691 0.02691 2.06261 R9 2.48775 0.02236 0.00000 0.03115 0.03115 2.51890 R10 2.03159 0.01049 0.00000 0.02746 0.02746 2.05905 R11 2.48742 0.02229 0.00000 0.03102 0.03102 2.51845 R12 2.03043 0.00996 0.00000 0.02490 0.02490 2.05534 R13 2.02853 0.01004 0.00000 0.02424 0.02424 2.05277 R14 2.03108 0.01000 0.00000 0.02500 0.02500 2.05608 R15 2.02859 0.01006 0.00000 0.02430 0.02430 2.05289 A1 1.88278 0.00013 0.00000 -0.01409 -0.01413 1.86865 A2 1.89304 -0.00154 0.00000 -0.01030 -0.01034 1.88270 A3 1.90353 -0.00089 0.00000 -0.00016 -0.00014 1.90338 A4 1.90579 -0.00054 0.00000 0.00345 0.00337 1.90916 A5 1.92468 -0.00159 0.00000 -0.00601 -0.00618 1.91850 A6 1.95245 0.00429 0.00000 0.02559 0.02551 1.97796 A7 1.90810 -0.00084 0.00000 -0.00297 -0.00309 1.90501 A8 1.89622 -0.00132 0.00000 -0.00594 -0.00600 1.89022 A9 1.95084 0.00429 0.00000 0.02682 0.02674 1.97758 A10 1.87677 0.00008 0.00000 -0.01482 -0.01488 1.86189 A11 1.91529 -0.00141 0.00000 -0.00096 -0.00106 1.91423 A12 1.91503 -0.00096 0.00000 -0.00378 -0.00381 1.91123 A13 2.01237 -0.00052 0.00000 0.00463 0.00463 2.01700 A14 2.18209 0.00176 0.00000 0.00765 0.00765 2.18973 A15 2.08872 -0.00123 0.00000 -0.01229 -0.01229 2.07643 A16 2.01671 -0.00022 0.00000 0.00461 0.00461 2.02132 A17 2.17345 0.00130 0.00000 0.00681 0.00681 2.18027 A18 2.09290 -0.00108 0.00000 -0.01140 -0.01140 2.08150 A19 2.12546 -0.00023 0.00000 -0.00289 -0.00289 2.12257 A20 2.12658 0.00035 0.00000 0.00046 0.00046 2.12704 A21 2.03115 -0.00012 0.00000 0.00242 0.00242 2.03357 A22 2.12862 -0.00029 0.00000 -0.00382 -0.00382 2.12479 A23 2.12539 0.00041 0.00000 0.00130 0.00130 2.12669 A24 2.02918 -0.00011 0.00000 0.00252 0.00252 2.03170 D1 0.87792 -0.00104 0.00000 -0.01144 -0.01141 0.86650 D2 -1.16550 0.00008 0.00000 0.01134 0.01135 -1.15415 D3 3.00199 -0.00058 0.00000 0.00299 0.00303 3.00502 D4 -1.16962 -0.00003 0.00000 0.00930 0.00934 -1.16028 D5 3.07015 0.00109 0.00000 0.03208 0.03210 3.10225 D6 0.95446 0.00044 0.00000 0.02373 0.02378 0.97824 D7 2.97815 -0.00050 0.00000 -0.00253 -0.00260 2.97555 D8 0.93473 0.00062 0.00000 0.02024 0.02016 0.95489 D9 -1.18096 -0.00004 0.00000 0.01189 0.01184 -1.16912 D10 1.00401 0.00063 0.00000 0.02089 0.02091 1.02492 D11 -2.14297 0.00057 0.00000 0.01956 0.01958 -2.12339 D12 3.06850 -0.00069 0.00000 0.00006 0.00008 3.06858 D13 -0.07848 -0.00075 0.00000 -0.00126 -0.00125 -0.07972 D14 -1.09009 0.00044 0.00000 0.01772 0.01768 -1.07241 D15 2.04612 0.00038 0.00000 0.01639 0.01635 2.06247 D16 1.01545 -0.00012 0.00000 -0.00784 -0.00786 1.00760 D17 -2.10972 -0.00010 0.00000 -0.00956 -0.00958 -2.11930 D18 3.13538 0.00070 0.00000 0.00558 0.00561 3.14099 D19 0.01021 0.00072 0.00000 0.00386 0.00388 0.01409 D20 -1.08930 -0.00061 0.00000 -0.01531 -0.01531 -1.10461 D21 2.06871 -0.00060 0.00000 -0.01702 -0.01703 2.05168 D22 0.00566 0.00008 0.00000 -0.00017 -0.00017 0.00549 D23 -3.13933 0.00005 0.00000 -0.00241 -0.00242 3.14143 D24 -3.14154 0.00002 0.00000 -0.00150 -0.00150 3.14015 D25 -0.00335 -0.00001 0.00000 -0.00374 -0.00374 -0.00708 D26 -0.01104 -0.00005 0.00000 0.00219 0.00219 -0.00886 D27 3.13177 -0.00002 0.00000 0.00452 0.00451 3.13629 D28 -3.13555 -0.00004 0.00000 0.00026 0.00026 -3.13529 D29 0.00727 -0.00002 0.00000 0.00259 0.00259 0.00986 Item Value Threshold Converged? Maximum Force 0.022365 0.000450 NO RMS Force 0.005365 0.000300 NO Maximum Displacement 0.131071 0.001800 NO RMS Displacement 0.039907 0.001200 NO Predicted change in Energy=-2.122517D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665620 0.904963 -0.468604 2 1 0 1.009113 1.941101 -0.598998 3 1 0 0.539059 0.479444 -1.470909 4 6 0 -0.707627 0.945821 0.250400 5 1 0 -1.362527 1.658190 -0.265226 6 1 0 -0.553749 1.337233 1.267306 7 6 0 1.711966 0.131965 0.288342 8 1 0 1.963378 0.522403 1.276113 9 6 0 -1.380315 -0.397821 0.325747 10 1 0 -0.813177 -1.185230 0.821299 11 6 0 2.328226 -0.966596 -0.147697 12 1 0 2.109914 -1.393317 -1.124020 13 1 0 3.077098 -1.479343 0.449198 14 6 0 -2.582872 -0.678105 -0.175647 15 1 0 -3.181176 0.075564 -0.683417 16 1 0 -3.019964 -1.669510 -0.096845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099350 0.000000 3 H 1.096221 1.765678 0.000000 4 C 1.550627 2.158531 2.175923 0.000000 5 H 2.173038 2.411664 2.541484 1.096464 0.000000 6 H 2.164971 2.508044 3.070481 1.100445 1.762326 7 C 1.505103 2.134092 2.142760 2.553083 3.476825 8 H 2.207842 2.537591 3.094619 2.892342 3.837628 9 C 2.552272 3.469161 2.771564 1.504514 2.139333 10 H 2.866984 3.887407 3.139093 2.208720 3.093115 11 C 2.523881 3.224660 2.653873 3.610017 4.530450 12 H 2.792427 3.550458 2.468837 3.911411 4.701815 13 H 3.513190 4.132156 3.737018 4.499454 5.483136 14 C 3.625553 4.465627 3.572685 2.516982 2.637336 15 H 3.941051 4.587579 3.824057 2.783488 2.446849 16 H 4.511058 5.433428 4.378664 3.508196 3.721429 6 7 8 9 10 6 H 0.000000 7 C 2.746726 0.000000 8 H 2.645743 1.091486 0.000000 9 C 2.140131 3.137559 3.595872 0.000000 10 H 2.574693 2.897480 3.291220 1.089601 0.000000 11 C 3.951663 1.332945 2.092240 3.781657 3.294718 12 H 4.502160 2.116510 3.074426 3.908265 3.517389 13 H 4.667489 2.117964 2.435395 4.588405 3.919081 14 C 3.203287 4.395126 4.921100 1.332704 2.093538 15 H 3.507208 4.989022 5.523211 2.117925 3.075905 16 H 4.121121 5.077878 5.614553 2.117599 2.438735 11 12 13 14 15 11 C 0.000000 12 H 1.087638 0.000000 13 H 1.086279 1.848745 0.000000 14 C 4.919644 4.840783 5.750450 0.000000 15 H 5.632638 5.508846 6.547255 1.088033 0.000000 16 H 5.394424 5.238991 6.124418 1.086344 1.848065 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 -0.665725 0.908089 0.466325 2 1 0 -1.007505 1.944982 0.595204 3 1 0 -0.543223 0.482727 1.469202 4 6 0 0.709881 0.945833 -0.248326 5 1 0 1.364599 1.657072 0.269088 6 1 0 0.560038 1.337137 -1.265876 7 6 0 -1.711244 0.136923 -0.293627 8 1 0 -1.958714 0.527465 -1.282351 9 6 0 1.380048 -0.399217 -0.320986 10 1 0 0.812873 -1.185667 -0.818016 11 6 0 -2.331138 -0.960192 0.140900 12 1 0 -2.116806 -1.386954 1.118086 13 1 0 -3.079159 -1.471650 -0.458163 14 6 0 2.580428 -0.681757 0.184344 15 1 0 3.178660 0.070896 0.693705 16 1 0 3.015734 -1.674088 0.107337 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0745876 1.8667022 1.6165722 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 215.8422978728 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= 4.13D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Transition structures edit\Gauche 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000535 0.001058 0.000864 Ang= 0.17 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) = -234.611315844 A.U. after 12 cycles NFock= 12 Conv=0.44D-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 -0.000072750 -0.000378272 0.000762953 2 1 0.000161467 0.000364607 -0.000148402 3 1 -0.000036704 0.000005841 -0.000443154 4 6 0.000243134 -0.000643945 -0.000398176 5 1 -0.000242084 0.000279537 -0.000111049 6 1 -0.000041373 0.000340051 0.000359641 7 6 -0.000547213 0.000758895 -0.000272374 8 1 0.000061975 0.000105022 0.000516608 9 6 0.000638291 0.000701022 0.000259612 10 1 0.000259020 -0.000406141 0.000191644 11 6 0.000368340 -0.000495196 -0.000168517 12 1 -0.000098839 -0.000174201 -0.000410164 13 1 0.000315866 -0.000199994 0.000242131 14 6 -0.000575123 -0.000181095 -0.000204629 15 1 -0.000248407 0.000326483 -0.000218871 16 1 -0.000185601 -0.000402615 0.000042747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000762953 RMS 0.000360548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001104542 RMS 0.000265450 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= -2.18D-03 DEPred=-2.12D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 5.0454D-01 3.7252D-01 Trust test= 1.03D+00 RLast= 1.24D-01 DXMaxT set to 3.73D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00268 0.00342 0.01955 0.01973 Eigenvalues --- 0.03222 0.03262 0.04018 0.04043 0.04220 Eigenvalues --- 0.04513 0.04581 0.04879 0.07423 0.07968 Eigenvalues --- 0.10476 0.10987 0.11126 0.11424 0.11739 Eigenvalues --- 0.12044 0.13552 0.13649 0.16884 0.17295 Eigenvalues --- 0.20295 0.20472 0.27076 0.30774 0.31771 Eigenvalues --- 0.35262 0.35419 0.36137 0.36311 0.37854 Eigenvalues --- 0.38532 0.38693 0.38810 0.39054 0.39228 Eigenvalues --- 0.69454 0.70650 RFO step: Lambda=-1.81907575D-05 EMin= 2.40227711D-03 Quartic linear search produced a step of 0.05863. Iteration 1 RMS(Cart)= 0.01828173 RMS(Int)= 0.00016495 Iteration 2 RMS(Cart)= 0.00025119 RMS(Int)= 0.00000317 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07747 0.00041 0.00140 0.00014 0.00154 2.07901 R2 2.07156 0.00041 0.00139 -0.00001 0.00139 2.07295 R3 2.93026 0.00010 -0.00028 -0.00092 -0.00120 2.92906 R4 2.84423 0.00002 -0.00046 0.00002 -0.00044 2.84379 R5 2.07202 0.00038 0.00134 -0.00013 0.00120 2.07322 R6 2.07954 0.00045 0.00147 0.00015 0.00162 2.08116 R7 2.84312 0.00002 -0.00044 0.00018 -0.00026 2.84286 R8 2.06261 0.00052 0.00158 -0.00005 0.00153 2.06414 R9 2.51890 0.00110 0.00183 -0.00024 0.00159 2.52049 R10 2.05905 0.00052 0.00161 -0.00012 0.00149 2.06054 R11 2.51845 0.00110 0.00182 -0.00018 0.00164 2.52008 R12 2.05534 0.00046 0.00146 -0.00024 0.00122 2.05656 R13 2.05277 0.00044 0.00142 -0.00027 0.00115 2.05392 R14 2.05608 0.00046 0.00147 -0.00023 0.00124 2.05732 R15 2.05289 0.00045 0.00142 -0.00027 0.00116 2.05405 A1 1.86865 -0.00005 -0.00083 -0.00184 -0.00267 1.86598 A2 1.88270 -0.00008 -0.00061 -0.00018 -0.00079 1.88192 A3 1.90338 -0.00007 -0.00001 -0.00080 -0.00081 1.90258 A4 1.90916 -0.00002 0.00020 0.00075 0.00094 1.91010 A5 1.91850 -0.00006 -0.00036 0.00049 0.00012 1.91862 A6 1.97796 0.00026 0.00150 0.00136 0.00285 1.98081 A7 1.90501 -0.00005 -0.00018 -0.00005 -0.00024 1.90476 A8 1.89022 -0.00007 -0.00035 0.00014 -0.00021 1.89001 A9 1.97758 0.00028 0.00157 0.00144 0.00300 1.98058 A10 1.86189 -0.00005 -0.00087 -0.00184 -0.00272 1.85917 A11 1.91423 -0.00008 -0.00006 -0.00010 -0.00016 1.91407 A12 1.91123 -0.00006 -0.00022 0.00020 -0.00002 1.91121 A13 2.01700 0.00000 0.00027 0.00005 0.00032 2.01732 A14 2.18973 0.00006 0.00045 -0.00008 0.00036 2.19010 A15 2.07643 -0.00006 -0.00072 0.00005 -0.00067 2.07576 A16 2.02132 0.00002 0.00027 0.00032 0.00059 2.02192 A17 2.18027 0.00003 0.00040 -0.00017 0.00023 2.18050 A18 2.08150 -0.00005 -0.00067 -0.00014 -0.00080 2.08070 A19 2.12257 -0.00001 -0.00017 0.00002 -0.00015 2.12241 A20 2.12704 0.00000 0.00003 -0.00016 -0.00013 2.12691 A21 2.03357 0.00001 0.00014 0.00014 0.00028 2.03385 A22 2.12479 -0.00001 -0.00022 0.00002 -0.00021 2.12459 A23 2.12669 0.00000 0.00008 -0.00016 -0.00009 2.12660 A24 2.03170 0.00001 0.00015 0.00015 0.00029 2.03199 D1 0.86650 -0.00007 -0.00067 0.01311 0.01244 0.87894 D2 -1.15415 0.00005 0.00067 0.01524 0.01591 -1.13825 D3 3.00502 -0.00002 0.00018 0.01394 0.01412 3.01914 D4 -1.16028 0.00004 0.00055 0.01499 0.01554 -1.14474 D5 3.10225 0.00017 0.00188 0.01713 0.01901 3.12126 D6 0.97824 0.00010 0.00139 0.01582 0.01722 0.99546 D7 2.97555 -0.00005 -0.00015 0.01284 0.01268 2.98823 D8 0.95489 0.00008 0.00118 0.01497 0.01615 0.97104 D9 -1.16912 0.00001 0.00069 0.01367 0.01436 -1.15476 D10 1.02492 0.00011 0.00123 0.02317 0.02440 1.04932 D11 -2.12339 0.00010 0.00115 0.02495 0.02610 -2.09729 D12 3.06858 -0.00002 0.00000 0.02076 0.02076 3.08935 D13 -0.07972 -0.00003 -0.00007 0.02254 0.02247 -0.05726 D14 -1.07241 0.00009 0.00104 0.02307 0.02410 -1.04830 D15 2.06247 0.00008 0.00096 0.02485 0.02581 2.08828 D16 1.00760 -0.00003 -0.00046 -0.01238 -0.01284 0.99475 D17 -2.11930 -0.00003 -0.00056 -0.01357 -0.01414 -2.13344 D18 3.14099 0.00005 0.00033 -0.01152 -0.01119 3.12980 D19 0.01409 0.00004 0.00023 -0.01271 -0.01248 0.00161 D20 -1.10461 -0.00009 -0.00090 -0.01368 -0.01458 -1.11918 D21 2.05168 -0.00010 -0.00100 -0.01487 -0.01587 2.03581 D22 0.00549 0.00000 -0.00001 -0.00309 -0.00310 0.00239 D23 3.14143 -0.00001 -0.00014 -0.00294 -0.00308 3.13835 D24 3.14015 0.00000 -0.00009 -0.00125 -0.00134 3.13881 D25 -0.00708 -0.00002 -0.00022 -0.00110 -0.00132 -0.00840 D26 -0.00886 0.00000 0.00013 0.00191 0.00203 -0.00683 D27 3.13629 0.00002 0.00026 0.00204 0.00231 3.13860 D28 -3.13529 0.00000 0.00002 0.00067 0.00069 -3.13460 D29 0.00986 0.00001 0.00015 0.00081 0.00096 0.01082 Item Value Threshold Converged? Maximum Force 0.001105 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.065057 0.001800 NO RMS Displacement 0.018302 0.001200 NO Predicted change in Energy=-1.292736D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668042 0.900675 -0.466907 2 1 0 1.017235 1.936437 -0.591893 3 1 0 0.547495 0.480924 -1.473182 4 6 0 -0.709905 0.946700 0.241347 5 1 0 -1.361685 1.654542 -0.285698 6 1 0 -0.563946 1.350716 1.255415 7 6 0 1.707293 0.121332 0.292841 8 1 0 1.938276 0.493869 1.293326 9 6 0 -1.384604 -0.395127 0.327578 10 1 0 -0.816640 -1.181697 0.825246 11 6 0 2.342522 -0.962762 -0.154606 12 1 0 2.144341 -1.372590 -1.143104 13 1 0 3.087405 -1.479611 0.444842 14 6 0 -2.591360 -0.676171 -0.165538 15 1 0 -3.190805 0.075955 -0.675648 16 1 0 -3.030701 -1.666430 -0.076977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100164 0.000000 3 H 1.096956 1.765176 0.000000 4 C 1.549994 2.157981 2.176606 0.000000 5 H 2.172773 2.415053 2.536230 1.097102 0.000000 6 H 2.164884 2.501150 3.071983 1.101302 1.761739 7 C 1.504870 2.133902 2.143192 2.554746 3.479089 8 H 2.208485 2.546246 3.096451 2.885235 3.837997 9 C 2.554146 3.471375 2.782661 1.504378 2.139573 10 H 2.865347 3.885118 3.147688 2.209616 3.094433 11 C 2.524641 3.217602 2.654241 3.622173 4.537468 12 H 2.793642 3.538907 2.468680 3.929699 4.710721 13 H 3.514308 4.126719 3.738135 4.510871 5.490993 14 C 3.633314 4.475429 3.591826 2.517765 2.637947 15 H 3.951511 4.601740 3.843819 2.784590 2.447382 16 H 4.519157 5.443490 4.400455 3.509398 3.722638 6 7 8 9 10 6 H 0.000000 7 C 2.756168 0.000000 8 H 2.645135 1.092295 0.000000 9 C 2.140637 3.134926 3.572746 0.000000 10 H 2.581088 2.889910 3.258249 1.090389 0.000000 11 C 3.973399 1.333786 2.093250 3.800813 3.314868 12 H 4.528146 2.117723 3.076090 3.946111 3.560653 13 H 4.690432 2.119159 2.436196 4.603121 3.933832 14 C 3.199654 4.395969 4.900499 1.333571 2.094478 15 H 3.500630 4.993135 5.509899 2.119137 3.077503 16 H 4.118655 5.077543 5.588861 2.118847 2.439475 11 12 13 14 15 11 C 0.000000 12 H 1.088285 0.000000 13 H 1.086886 1.849971 0.000000 14 C 4.942211 4.885438 5.767708 0.000000 15 H 5.654037 5.548025 6.564389 1.088687 0.000000 16 H 5.419659 5.291883 6.143160 1.086957 1.849309 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 -0.667734 0.908157 0.458582 2 1 0 -1.013261 1.946037 0.575963 3 1 0 -0.554834 0.493332 1.467782 4 6 0 0.714502 0.944574 -0.241831 5 1 0 1.366189 1.652500 0.285215 6 1 0 0.576171 1.343729 -1.258888 7 6 0 -1.705827 0.129106 -0.303045 8 1 0 -1.929393 0.497214 -1.306849 9 6 0 1.384005 -0.400522 -0.316911 10 1 0 0.815628 -1.187369 -0.813669 11 6 0 -2.348239 -0.949882 0.146485 12 1 0 -2.157562 -1.355206 1.138311 13 1 0 -3.091796 -1.466819 -0.454531 14 6 0 2.586665 -0.683974 0.184761 15 1 0 3.186304 0.068364 0.694329 16 1 0 3.022318 -1.676534 0.104087 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1090099 1.8554272 1.6098642 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 215.6742475254 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= 4.11D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Transition structures edit\Gauche 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002146 0.000949 0.000892 Ang= 0.29 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) = -234.611329145 A.U. after 11 cycles NFock= 11 Conv=0.24D-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 0.000010564 -0.000005418 -0.000054301 2 1 -0.000004905 0.000014668 0.000007926 3 1 0.000005876 -0.000013556 0.000004628 4 6 -0.000013033 0.000025168 0.000019339 5 1 -0.000000645 0.000000007 -0.000003869 6 1 0.000005281 -0.000024373 0.000019139 7 6 -0.000003220 0.000021869 0.000032161 8 1 0.000008849 0.000012622 0.000005768 9 6 0.000017885 0.000001995 -0.000005453 10 1 0.000003375 0.000000448 0.000009862 11 6 0.000006207 -0.000029453 -0.000007006 12 1 -0.000004005 -0.000001625 -0.000000487 13 1 -0.000001922 -0.000000735 0.000002890 14 6 -0.000025643 -0.000002921 -0.000018891 15 1 -0.000005289 0.000001653 -0.000003952 16 1 0.000000625 -0.000000349 -0.000007756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054301 RMS 0.000014567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035956 RMS 0.000009622 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 1 2 3 DE= -1.33D-05 DEPred=-1.29D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.25D-02 DXNew= 6.2649D-01 2.4736D-01 Trust test= 1.03D+00 RLast= 8.25D-02 DXMaxT set to 3.73D-01 ITU= 1 1 0 Eigenvalues --- 0.00240 0.00278 0.00344 0.01954 0.01973 Eigenvalues --- 0.03222 0.03260 0.04018 0.04043 0.04218 Eigenvalues --- 0.04513 0.04569 0.04868 0.07423 0.07968 Eigenvalues --- 0.10474 0.10987 0.11125 0.11422 0.11739 Eigenvalues --- 0.12037 0.13548 0.13650 0.16887 0.17295 Eigenvalues --- 0.20312 0.20466 0.27042 0.30774 0.31771 Eigenvalues --- 0.35186 0.35339 0.35923 0.36273 0.37720 Eigenvalues --- 0.38457 0.38677 0.38805 0.39014 0.39227 Eigenvalues --- 0.68665 0.70649 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.66923081D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90216 0.09784 Iteration 1 RMS(Cart)= 0.00281296 RMS(Int)= 0.00000421 Iteration 2 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07901 0.00001 -0.00015 0.00014 -0.00001 2.07900 R2 2.07295 0.00000 -0.00014 0.00012 -0.00002 2.07293 R3 2.92906 0.00002 0.00012 0.00013 0.00025 2.92931 R4 2.84379 0.00001 0.00004 0.00001 0.00005 2.84385 R5 2.07322 0.00000 -0.00012 0.00012 0.00000 2.07322 R6 2.08116 0.00001 -0.00016 0.00015 0.00000 2.08116 R7 2.84286 0.00000 0.00003 -0.00002 0.00001 2.84287 R8 2.06414 0.00001 -0.00015 0.00016 0.00001 2.06415 R9 2.52049 0.00003 -0.00016 0.00021 0.00006 2.52055 R10 2.06054 0.00001 -0.00015 0.00016 0.00002 2.06055 R11 2.52008 0.00004 -0.00016 0.00021 0.00005 2.52014 R12 2.05656 0.00000 -0.00012 0.00013 0.00001 2.05657 R13 2.05392 0.00000 -0.00011 0.00011 0.00000 2.05392 R14 2.05732 0.00000 -0.00012 0.00013 0.00001 2.05733 R15 2.05405 0.00000 -0.00011 0.00012 0.00000 2.05406 A1 1.86598 0.00000 0.00026 -0.00007 0.00020 1.86618 A2 1.88192 0.00000 0.00008 -0.00005 0.00003 1.88194 A3 1.90258 0.00000 0.00008 0.00003 0.00011 1.90268 A4 1.91010 0.00000 -0.00009 0.00001 -0.00009 1.91002 A5 1.91862 0.00001 -0.00001 0.00005 0.00004 1.91866 A6 1.98081 -0.00001 -0.00028 0.00002 -0.00026 1.98055 A7 1.90476 0.00000 0.00002 0.00002 0.00004 1.90481 A8 1.89001 0.00001 0.00002 0.00005 0.00007 1.89008 A9 1.98058 -0.00001 -0.00029 0.00003 -0.00027 1.98032 A10 1.85917 0.00001 0.00027 -0.00003 0.00024 1.85941 A11 1.91407 0.00000 0.00002 -0.00002 -0.00001 1.91406 A12 1.91121 0.00000 0.00000 -0.00005 -0.00005 1.91116 A13 2.01732 0.00000 -0.00003 0.00005 0.00002 2.01734 A14 2.19010 -0.00001 -0.00004 -0.00005 -0.00009 2.19001 A15 2.07576 0.00001 0.00007 0.00000 0.00007 2.07583 A16 2.02192 -0.00001 -0.00006 -0.00002 -0.00007 2.02184 A17 2.18050 0.00000 -0.00002 0.00003 0.00001 2.18050 A18 2.08070 0.00001 0.00008 -0.00002 0.00006 2.08076 A19 2.12241 0.00000 0.00001 -0.00006 -0.00004 2.12237 A20 2.12691 0.00000 0.00001 0.00000 0.00002 2.12692 A21 2.03385 0.00000 -0.00003 0.00005 0.00002 2.03387 A22 2.12459 0.00001 0.00002 0.00002 0.00004 2.12463 A23 2.12660 0.00000 0.00001 -0.00003 -0.00002 2.12658 A24 2.03199 0.00000 -0.00003 0.00001 -0.00002 2.03197 D1 0.87894 0.00000 -0.00122 -0.00141 -0.00263 0.87632 D2 -1.13825 -0.00001 -0.00156 -0.00142 -0.00297 -1.14122 D3 3.01914 -0.00001 -0.00138 -0.00141 -0.00279 3.01635 D4 -1.14474 0.00000 -0.00152 -0.00131 -0.00283 -1.14757 D5 3.12126 -0.00002 -0.00186 -0.00131 -0.00317 3.11808 D6 0.99546 -0.00001 -0.00168 -0.00130 -0.00299 0.99247 D7 2.98823 0.00000 -0.00124 -0.00140 -0.00264 2.98560 D8 0.97104 -0.00002 -0.00158 -0.00140 -0.00298 0.96806 D9 -1.15476 -0.00001 -0.00140 -0.00139 -0.00280 -1.15756 D10 1.04932 -0.00001 -0.00239 -0.00134 -0.00372 1.04559 D11 -2.09729 -0.00001 -0.00255 -0.00150 -0.00406 -2.10134 D12 3.08935 0.00000 -0.00203 -0.00137 -0.00340 3.08595 D13 -0.05726 -0.00001 -0.00220 -0.00153 -0.00373 -0.06099 D14 -1.04830 -0.00001 -0.00236 -0.00130 -0.00366 -1.05196 D15 2.08828 -0.00001 -0.00253 -0.00147 -0.00399 2.08428 D16 0.99475 0.00001 0.00126 0.00018 0.00144 0.99619 D17 -2.13344 0.00001 0.00138 0.00017 0.00155 -2.13188 D18 3.12980 0.00000 0.00109 0.00021 0.00130 3.13110 D19 0.00161 0.00000 0.00122 0.00020 0.00142 0.00303 D20 -1.11918 0.00000 0.00143 0.00013 0.00156 -1.11763 D21 2.03581 0.00001 0.00155 0.00012 0.00168 2.03749 D22 0.00239 0.00000 0.00030 0.00012 0.00042 0.00281 D23 3.13835 0.00000 0.00030 0.00012 0.00042 3.13878 D24 3.13881 0.00000 0.00013 -0.00005 0.00008 3.13889 D25 -0.00840 0.00000 0.00013 -0.00005 0.00008 -0.00832 D26 -0.00683 0.00000 -0.00020 -0.00008 -0.00028 -0.00710 D27 3.13860 0.00000 -0.00023 -0.00006 -0.00028 3.13831 D28 -3.13460 0.00000 -0.00007 -0.00008 -0.00015 -3.13475 D29 0.01082 0.00000 -0.00009 -0.00007 -0.00016 0.01066 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.009251 0.001800 NO RMS Displacement 0.002813 0.001200 NO Predicted change in Energy=-2.643998D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667775 0.901079 -0.467177 2 1 0 1.015835 1.937086 -0.593259 3 1 0 0.546461 0.480336 -1.472935 4 6 0 -0.709546 0.946236 0.242641 5 1 0 -1.361748 1.655087 -0.282520 6 1 0 -0.562470 1.348191 1.257364 7 6 0 1.708396 0.123187 0.292238 8 1 0 1.942552 0.498765 1.290851 9 6 0 -1.384247 -0.395716 0.326955 10 1 0 -0.816350 -1.182868 0.823800 11 6 0 2.341000 -0.963227 -0.153385 12 1 0 2.139601 -1.375969 -1.140025 13 1 0 3.086799 -1.479135 0.445736 14 6 0 -2.590822 -0.676202 -0.166994 15 1 0 -3.190229 0.076569 -0.676208 16 1 0 -3.030042 -1.666659 -0.080039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100160 0.000000 3 H 1.096946 1.765293 0.000000 4 C 1.550126 2.158113 2.176652 0.000000 5 H 2.172922 2.414329 2.537398 1.097101 0.000000 6 H 2.165053 2.502529 3.072041 1.101300 1.761894 7 C 1.504898 2.134004 2.143241 2.554664 3.478914 8 H 2.208524 2.545083 3.096437 2.886624 3.838096 9 C 2.554039 3.471189 2.781133 1.504382 2.139570 10 H 2.865673 3.885752 3.146187 2.209579 3.094413 11 C 2.524635 3.218907 2.654327 3.620596 4.536803 12 H 2.793554 3.540923 2.468763 3.927090 4.709783 13 H 3.514328 4.127828 3.738200 4.509534 5.490288 14 C 3.632682 4.474255 3.589653 2.517798 2.637969 15 H 3.950659 4.599933 3.841960 2.784672 2.447459 16 H 4.518519 5.442380 4.397855 3.509423 3.722661 6 7 8 9 10 6 H 0.000000 7 C 2.754803 0.000000 8 H 2.645333 1.092299 0.000000 9 C 2.140605 3.136065 3.577259 0.000000 10 H 2.580445 2.891830 3.264594 1.090399 0.000000 11 C 3.970266 1.333815 2.093323 3.798718 3.312400 12 H 4.524347 2.117730 3.076136 3.940866 3.554088 13 H 4.687182 2.119196 2.436310 4.601972 3.932592 14 C 3.200184 4.396953 4.904829 1.333598 2.094549 15 H 3.501548 4.993655 5.512987 2.119189 3.077581 16 H 4.119087 5.078871 5.594202 2.118864 2.439551 11 12 13 14 15 11 C 0.000000 12 H 1.088290 0.000000 13 H 1.086887 1.849990 0.000000 14 C 4.940187 4.879894 5.766760 0.000000 15 H 5.652346 5.543652 6.563540 1.088693 0.000000 16 H 5.417407 5.285195 6.142259 1.086960 1.849304 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 -0.667514 0.907909 0.459781 2 1 0 -1.012221 1.945826 0.579195 3 1 0 -0.553254 0.491372 1.468113 4 6 0 0.713774 0.944456 -0.242784 5 1 0 1.365887 1.653213 0.282613 6 1 0 0.573729 1.342263 -1.260133 7 6 0 -1.707044 0.130524 -0.301644 8 1 0 -1.934358 0.502366 -1.303233 9 6 0 1.383701 -0.400467 -0.317252 10 1 0 0.815435 -1.187719 -0.813517 11 6 0 -2.346256 -0.951360 0.145568 12 1 0 -2.151778 -1.360294 1.135177 13 1 0 -3.090815 -1.467159 -0.455185 14 6 0 2.586500 -0.683314 0.184500 15 1 0 3.186076 0.069492 0.693463 16 1 0 3.022331 -1.675852 0.104495 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1061277 1.8562701 1.6103057 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 215.6798320221 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= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Transition structures edit\Gauche 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000330 -0.000152 -0.000142 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) = -234.611329339 A.U. after 8 cycles NFock= 8 Conv=0.50D-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 -0.000000991 0.000000082 0.000001745 2 1 0.000001733 0.000000285 0.000003396 3 1 0.000001645 -0.000000103 0.000001686 4 6 -0.000000197 0.000000127 -0.000001407 5 1 0.000001152 -0.000000010 -0.000000809 6 1 0.000000206 -0.000000308 0.000000522 7 6 -0.000001883 0.000001588 0.000001577 8 1 -0.000001598 -0.000000615 0.000002329 9 6 0.000001840 -0.000000178 -0.000000711 10 1 -0.000001593 -0.000000146 -0.000001272 11 6 0.000001671 -0.000002568 0.000001056 12 1 0.000001328 0.000000120 0.000002200 13 1 -0.000001438 -0.000000762 0.000002229 14 6 -0.000002876 0.000000293 -0.000004858 15 1 0.000001060 0.000000763 -0.000003457 16 1 -0.000000058 0.000001432 -0.000004228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004858 RMS 0.000001732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002614 RMS 0.000000761 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 1 2 3 4 DE= -1.94D-07 DEPred=-2.64D-07 R= 7.32D-01 Trust test= 7.32D-01 RLast= 1.32D-02 DXMaxT set to 3.73D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00237 0.00282 0.00342 0.01954 0.01973 Eigenvalues --- 0.03223 0.03259 0.04018 0.04044 0.04219 Eigenvalues --- 0.04512 0.04566 0.04869 0.07423 0.07970 Eigenvalues --- 0.10475 0.10987 0.11125 0.11423 0.11739 Eigenvalues --- 0.12040 0.13549 0.13651 0.16886 0.17295 Eigenvalues --- 0.20328 0.20468 0.27047 0.30776 0.31769 Eigenvalues --- 0.35214 0.35358 0.35981 0.36279 0.37753 Eigenvalues --- 0.38471 0.38680 0.38806 0.39012 0.39227 Eigenvalues --- 0.68701 0.70648 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-8.83634404D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.99939 0.00056 0.00005 Iteration 1 RMS(Cart)= 0.00006045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07900 0.00000 0.00000 0.00000 0.00000 2.07900 R2 2.07293 0.00000 0.00000 0.00000 0.00000 2.07293 R3 2.92931 0.00000 0.00000 -0.00001 -0.00001 2.92931 R4 2.84385 0.00000 0.00000 0.00000 0.00000 2.84384 R5 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 R6 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 R7 2.84287 0.00000 0.00000 0.00000 0.00000 2.84287 R8 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R9 2.52055 0.00000 0.00000 0.00000 0.00000 2.52055 R10 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R11 2.52014 0.00000 0.00000 0.00000 0.00000 2.52014 R12 2.05657 0.00000 0.00000 0.00000 0.00000 2.05657 R13 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R14 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R15 2.05406 0.00000 0.00000 0.00000 0.00000 2.05405 A1 1.86618 0.00000 0.00000 0.00001 0.00001 1.86619 A2 1.88194 0.00000 0.00000 0.00000 0.00000 1.88194 A3 1.90268 0.00000 0.00000 -0.00001 -0.00001 1.90267 A4 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A5 1.91866 0.00000 0.00000 0.00000 0.00000 1.91866 A6 1.98055 0.00000 0.00000 0.00001 0.00001 1.98056 A7 1.90481 0.00000 0.00000 -0.00001 -0.00001 1.90480 A8 1.89008 0.00000 0.00000 -0.00001 -0.00001 1.89007 A9 1.98032 0.00000 0.00000 0.00000 0.00000 1.98032 A10 1.85941 0.00000 0.00000 0.00001 0.00001 1.85941 A11 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A12 1.91116 0.00000 0.00000 0.00001 0.00001 1.91117 A13 2.01734 0.00000 0.00000 -0.00001 -0.00001 2.01733 A14 2.19001 0.00000 0.00000 0.00001 0.00001 2.19002 A15 2.07583 0.00000 0.00000 0.00000 0.00000 2.07583 A16 2.02184 0.00000 0.00000 0.00001 0.00001 2.02185 A17 2.18050 0.00000 0.00000 -0.00001 -0.00001 2.18050 A18 2.08076 0.00000 0.00000 0.00000 0.00000 2.08076 A19 2.12237 0.00000 0.00000 0.00000 0.00000 2.12238 A20 2.12692 0.00000 0.00000 0.00000 0.00000 2.12692 A21 2.03387 0.00000 0.00000 0.00000 0.00000 2.03387 A22 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A23 2.12658 0.00000 0.00000 0.00000 0.00000 2.12658 A24 2.03197 0.00000 0.00000 0.00000 0.00000 2.03197 D1 0.87632 0.00000 0.00000 0.00001 0.00001 0.87633 D2 -1.14122 0.00000 0.00000 0.00001 0.00001 -1.14121 D3 3.01635 0.00000 0.00000 0.00000 0.00000 3.01635 D4 -1.14757 0.00000 0.00000 0.00000 0.00000 -1.14757 D5 3.11808 0.00000 0.00000 0.00000 0.00000 3.11808 D6 0.99247 0.00000 0.00000 -0.00001 -0.00001 0.99246 D7 2.98560 0.00000 0.00000 0.00000 0.00000 2.98559 D8 0.96806 0.00000 0.00000 0.00000 0.00000 0.96806 D9 -1.15756 0.00000 0.00000 -0.00001 -0.00001 -1.15757 D10 1.04559 0.00000 0.00000 0.00003 0.00003 1.04562 D11 -2.10134 0.00000 0.00000 0.00004 0.00004 -2.10130 D12 3.08595 0.00000 0.00000 0.00003 0.00003 3.08598 D13 -0.06099 0.00000 0.00000 0.00005 0.00005 -0.06094 D14 -1.05196 0.00000 0.00000 0.00003 0.00004 -1.05193 D15 2.08428 0.00000 0.00000 0.00005 0.00005 2.08433 D16 0.99619 0.00000 0.00000 0.00011 0.00011 0.99630 D17 -2.13188 0.00000 0.00000 0.00012 0.00012 -2.13176 D18 3.13110 0.00000 0.00000 0.00010 0.00010 3.13121 D19 0.00303 0.00000 0.00000 0.00011 0.00011 0.00314 D20 -1.11763 0.00000 0.00000 0.00011 0.00011 -1.11751 D21 2.03749 0.00000 0.00000 0.00012 0.00012 2.03761 D22 0.00281 0.00000 0.00000 -0.00001 -0.00001 0.00280 D23 3.13878 0.00000 0.00000 -0.00001 -0.00001 3.13877 D24 3.13889 0.00000 0.00000 0.00001 0.00001 3.13890 D25 -0.00832 0.00000 0.00000 0.00001 0.00001 -0.00832 D26 -0.00710 0.00000 0.00000 -0.00001 -0.00001 -0.00711 D27 3.13831 0.00000 0.00000 -0.00001 -0.00001 3.13831 D28 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D29 0.01066 0.00000 0.00000 0.00000 0.00000 0.01066 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000275 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-2.015683D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1002 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0969 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5501 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5049 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0971 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1013 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5044 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0923 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3338 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0904 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3336 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0883 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0869 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0887 -DE/DX = 0.0 ! ! R15 R(14,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.924 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.8273 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.0158 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.436 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.931 -DE/DX = 0.0 ! ! A6 A(4,1,7) 113.4774 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.1375 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.2935 -DE/DX = 0.0 ! ! A9 A(1,4,9) 113.4639 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.5362 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.6675 -DE/DX = 0.0 ! ! A12 A(6,4,9) 109.5014 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.5849 -DE/DX = 0.0 ! ! A14 A(1,7,11) 125.4783 -DE/DX = 0.0 ! ! A15 A(8,7,11) 118.9361 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.843 -DE/DX = 0.0 ! ! A17 A(4,9,14) 124.9337 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.2189 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.6031 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.8638 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.5324 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.7321 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8443 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4232 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 50.2092 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -65.387 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) 172.8241 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -65.7507 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 178.6531 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) 56.8642 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 171.0621 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 55.4658 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) -66.3231 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 59.9082 -DE/DX = 0.0 ! ! D11 D(2,1,7,11) -120.398 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 176.8118 -DE/DX = 0.0 ! ! D13 D(3,1,7,11) -3.4944 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -60.2731 -DE/DX = 0.0 ! ! D15 D(4,1,7,11) 119.4207 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) 57.0775 -DE/DX = 0.0 ! ! D17 D(1,4,9,14) -122.1478 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) 179.3989 -DE/DX = 0.0 ! ! D19 D(5,4,9,14) 0.1737 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) -64.0354 -DE/DX = 0.0 ! ! D21 D(6,4,9,14) 116.7394 -DE/DX = 0.0 ! ! D22 D(1,7,11,12) 0.1609 -DE/DX = 0.0 ! ! D23 D(1,7,11,13) 179.8387 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) 179.8453 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) -0.4769 -DE/DX = 0.0 ! ! D26 D(4,9,14,15) -0.4068 -DE/DX = 0.0 ! ! D27 D(4,9,14,16) 179.812 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -179.6079 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) 0.611 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667775 0.901079 -0.467177 2 1 0 1.015835 1.937086 -0.593259 3 1 0 0.546461 0.480336 -1.472935 4 6 0 -0.709546 0.946236 0.242641 5 1 0 -1.361748 1.655087 -0.282520 6 1 0 -0.562470 1.348191 1.257364 7 6 0 1.708396 0.123187 0.292238 8 1 0 1.942552 0.498765 1.290851 9 6 0 -1.384247 -0.395716 0.326955 10 1 0 -0.816350 -1.182868 0.823800 11 6 0 2.341000 -0.963227 -0.153385 12 1 0 2.139601 -1.375969 -1.140025 13 1 0 3.086799 -1.479135 0.445736 14 6 0 -2.590822 -0.676202 -0.166994 15 1 0 -3.190229 0.076569 -0.676208 16 1 0 -3.030042 -1.666659 -0.080039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100160 0.000000 3 H 1.096946 1.765293 0.000000 4 C 1.550126 2.158113 2.176652 0.000000 5 H 2.172922 2.414329 2.537398 1.097101 0.000000 6 H 2.165053 2.502529 3.072041 1.101300 1.761894 7 C 1.504898 2.134004 2.143241 2.554664 3.478914 8 H 2.208524 2.545083 3.096437 2.886624 3.838096 9 C 2.554039 3.471189 2.781133 1.504382 2.139570 10 H 2.865673 3.885752 3.146187 2.209579 3.094413 11 C 2.524635 3.218907 2.654327 3.620596 4.536803 12 H 2.793554 3.540923 2.468763 3.927090 4.709783 13 H 3.514328 4.127828 3.738200 4.509534 5.490288 14 C 3.632682 4.474255 3.589653 2.517798 2.637969 15 H 3.950659 4.599933 3.841960 2.784672 2.447459 16 H 4.518519 5.442380 4.397855 3.509423 3.722661 6 7 8 9 10 6 H 0.000000 7 C 2.754803 0.000000 8 H 2.645333 1.092299 0.000000 9 C 2.140605 3.136065 3.577259 0.000000 10 H 2.580445 2.891830 3.264594 1.090399 0.000000 11 C 3.970266 1.333815 2.093323 3.798718 3.312400 12 H 4.524347 2.117730 3.076136 3.940866 3.554088 13 H 4.687182 2.119196 2.436310 4.601972 3.932592 14 C 3.200184 4.396953 4.904829 1.333598 2.094549 15 H 3.501548 4.993655 5.512987 2.119189 3.077581 16 H 4.119087 5.078871 5.594202 2.118864 2.439551 11 12 13 14 15 11 C 0.000000 12 H 1.088290 0.000000 13 H 1.086887 1.849990 0.000000 14 C 4.940187 4.879894 5.766760 0.000000 15 H 5.652346 5.543652 6.563540 1.088693 0.000000 16 H 5.417407 5.285195 6.142259 1.086960 1.849304 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 -0.667514 0.907909 0.459781 2 1 0 -1.012221 1.945826 0.579195 3 1 0 -0.553254 0.491372 1.468113 4 6 0 0.713774 0.944456 -0.242784 5 1 0 1.365887 1.653213 0.282613 6 1 0 0.573729 1.342263 -1.260133 7 6 0 -1.707044 0.130524 -0.301644 8 1 0 -1.934358 0.502366 -1.303233 9 6 0 1.383701 -0.400467 -0.317252 10 1 0 0.815435 -1.187719 -0.813517 11 6 0 -2.346256 -0.951360 0.145568 12 1 0 -2.151778 -1.360294 1.135177 13 1 0 -3.090815 -1.467159 -0.455185 14 6 0 2.586500 -0.683314 0.184500 15 1 0 3.186076 0.069492 0.693463 16 1 0 3.022331 -1.675852 0.104495 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1061277 1.8562701 1.6103057 ********************************************************************** 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 -- -10.18778 -10.18757 -10.18744 -10.18299 -10.17670 Alpha occ. eigenvalues -- -10.17336 -0.80866 -0.76469 -0.70974 -0.62993 Alpha occ. eigenvalues -- -0.55951 -0.54247 -0.47014 -0.45620 -0.42918 Alpha occ. eigenvalues -- -0.42693 -0.39004 -0.36728 -0.36042 -0.33537 Alpha occ. eigenvalues -- -0.32803 -0.25785 -0.24531 Alpha virt. eigenvalues -- 0.01896 0.02875 0.11466 0.12530 0.13009 Alpha virt. eigenvalues -- 0.13417 0.15068 0.17379 0.18027 0.18908 Alpha virt. eigenvalues -- 0.19362 0.20125 0.23668 0.29429 0.31094 Alpha virt. eigenvalues -- 0.37093 0.37666 0.49247 0.49561 0.52631 Alpha virt. eigenvalues -- 0.53910 0.55685 0.57958 0.61595 0.62901 Alpha virt. eigenvalues -- 0.63980 0.66329 0.67688 0.68831 0.70119 Alpha virt. eigenvalues -- 0.72194 0.76130 0.83432 0.84660 0.85765 Alpha virt. eigenvalues -- 0.86510 0.88743 0.89643 0.92161 0.92669 Alpha virt. eigenvalues -- 0.93610 0.96696 0.97784 1.00042 1.07859 Alpha virt. eigenvalues -- 1.14003 1.15090 1.23568 1.27754 1.38527 Alpha virt. eigenvalues -- 1.42078 1.47739 1.51556 1.57196 1.63027 Alpha virt. eigenvalues -- 1.68434 1.71002 1.80590 1.84178 1.87284 Alpha virt. eigenvalues -- 1.89313 1.94670 1.98398 1.98786 2.05190 Alpha virt. eigenvalues -- 2.09377 2.17599 2.19313 2.23506 2.24567 Alpha virt. eigenvalues -- 2.33394 2.36194 2.43006 2.48730 2.50200 Alpha virt. eigenvalues -- 2.57096 2.61791 2.77960 2.79476 2.87494 Alpha virt. eigenvalues -- 2.89329 4.10885 4.13186 4.18460 4.33350 Alpha virt. eigenvalues -- 4.42185 4.50172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.052033 0.359605 0.365765 0.344348 -0.029087 -0.045821 2 H 0.359605 0.604319 -0.033755 -0.037633 -0.003734 -0.002236 3 H 0.365765 -0.033755 0.589717 -0.036373 -0.002255 0.005776 4 C 0.344348 -0.037633 -0.036373 5.066799 0.363184 0.365012 5 H -0.029087 -0.003734 -0.002255 0.363184 0.596559 -0.034637 6 H -0.045821 -0.002236 0.005776 0.365012 -0.034637 0.606811 7 C 0.402618 -0.034314 -0.039243 -0.046798 0.004308 -0.005498 8 H -0.058209 -0.002073 0.005396 -0.001344 -0.000071 0.004442 9 C -0.046177 0.005399 -0.002275 0.395994 -0.039719 -0.036259 10 H -0.003508 0.000062 0.000037 -0.058086 0.005396 -0.001112 11 C -0.035082 0.000967 -0.006399 -0.001488 -0.000091 0.000216 12 H -0.012320 0.000149 0.006851 0.000224 -0.000008 0.000022 13 H 0.005031 -0.000211 0.000060 -0.000124 0.000003 0.000004 14 C -0.000978 -0.000035 0.001505 -0.034874 -0.006150 0.000220 15 H 0.000134 -0.000015 0.000049 -0.012368 0.007215 0.000193 16 H -0.000119 0.000003 -0.000046 0.005046 0.000048 -0.000217 7 8 9 10 11 12 1 C 0.402618 -0.058209 -0.046177 -0.003508 -0.035082 -0.012320 2 H -0.034314 -0.002073 0.005399 0.000062 0.000967 0.000149 3 H -0.039243 0.005396 -0.002275 0.000037 -0.006399 0.006851 4 C -0.046798 -0.001344 0.395994 -0.058086 -0.001488 0.000224 5 H 0.004308 -0.000071 -0.039719 0.005396 -0.000091 -0.000008 6 H -0.005498 0.004442 -0.036259 -0.001112 0.000216 0.000022 7 C 4.767289 0.366367 -0.003547 0.008094 0.684272 -0.034787 8 H 0.366367 0.612344 -0.000438 0.000132 -0.047394 0.006123 9 C -0.003547 -0.000438 4.771148 0.366786 0.000574 0.000023 10 H 0.008094 0.000132 0.366786 0.593638 0.002273 0.000054 11 C 0.684272 -0.047394 0.000574 0.002273 5.007554 0.369254 12 H -0.034787 0.006123 0.000023 0.000054 0.369254 0.570653 13 H -0.024837 -0.008273 -0.000029 0.000036 0.364646 -0.043572 14 C 0.000198 -0.000007 0.685397 -0.045463 0.000122 -0.000009 15 H 0.000009 0.000000 -0.034916 0.005910 -0.000001 0.000000 16 H 0.000002 0.000000 -0.026044 -0.007780 0.000002 0.000000 13 14 15 16 1 C 0.005031 -0.000978 0.000134 -0.000119 2 H -0.000211 -0.000035 -0.000015 0.000003 3 H 0.000060 0.001505 0.000049 -0.000046 4 C -0.000124 -0.034874 -0.012368 0.005046 5 H 0.000003 -0.006150 0.007215 0.000048 6 H 0.000004 0.000220 0.000193 -0.000217 7 C -0.024837 0.000198 0.000009 0.000002 8 H -0.008273 -0.000007 0.000000 0.000000 9 C -0.000029 0.685397 -0.034916 -0.026044 10 H 0.000036 -0.045463 0.005910 -0.007780 11 C 0.364646 0.000122 -0.000001 0.000002 12 H -0.043572 -0.000009 0.000000 0.000000 13 H 0.568987 0.000001 0.000000 0.000000 14 C 0.000001 5.009180 0.367731 0.366551 15 H 0.000000 0.367731 0.577881 -0.044168 16 H 0.000000 0.366551 -0.044168 0.569430 Mulliken charges: 1 1 C -0.298233 2 H 0.143501 3 H 0.145190 4 C -0.311518 5 H 0.139040 6 H 0.143084 7 C -0.044133 8 H 0.123007 9 C -0.035917 10 H 0.133532 11 C -0.339425 12 H 0.137342 13 H 0.138278 14 C -0.343388 15 H 0.132347 16 H 0.137291 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009542 4 C -0.029394 7 C 0.078874 9 C 0.097616 11 C -0.063804 14 C -0.073750 Electronic spatial extent (au): = 790.1891 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1514 Y= 0.3577 Z= -0.0771 Tot= 0.3960 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1577 YY= -36.8584 ZZ= -38.0947 XY= 0.6754 XZ= 1.6052 YZ= -0.0478 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1208 YY= 1.1785 ZZ= -0.0577 XY= 0.6754 XZ= 1.6052 YZ= -0.0478 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.9431 YYY= 0.1230 ZZZ= -0.1781 XYY= 0.4408 XXY= -4.3073 XXZ= 0.8145 XZZ= -3.4686 YZZ= 0.6897 YYZ= -0.0970 XYZ= 1.6182 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.0719 YYYY= -212.1012 ZZZZ= -92.1512 XXXY= 9.6302 XXXZ= 24.4467 YYYX= -3.9211 YYYZ= 1.4186 ZZZX= 1.1591 ZZZY= -2.1095 XXYY= -153.7139 XXZZ= -148.1241 YYZZ= -51.0886 XXYZ= 1.7939 YYXZ= -0.5405 ZZXY= 3.0968 N-N= 2.156798320221D+02 E-N=-9.733614073706D+02 KE= 2.322206010464D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RB3LYP|6-31G(d)|C6H10|LH2213|25-Fe b-2016|0||# opt=calcfc freq b3lyp/6-31g(d) geom=connectivity||Title Ca rd Required||0,1|C,0.6677749856,0.9010791359,-0.4671765218|H,1.0158354 303,1.9370856791,-0.5932594758|H,0.5464610835,0.4803359335,-1.47293471 76|C,-0.7095455192,0.9462363576,0.2426408605|H,-1.3617475251,1.6550873 601,-0.2825196472|H,-0.5624704548,1.3481912587,1.2573639582|C,1.708395 6491,0.123186676,0.2922379053|H,1.9425524535,0.4987646616,1.290851473| C,-1.3842465294,-0.3957157134,0.3269550232|H,-0.8163504125,-1.18286795 79,0.8237995309|C,2.3410003494,-0.963226635,-0.1533854159|H,2.13960097 99,-1.3759691256,-1.1400246066|H,3.0867985718,-1.4791346313,0.44573583 29|C,-2.5908224501,-0.6762017984,-0.1669941225|H,-3.1902292002,0.07656 91922,-0.6762083804|H,-3.0300424117,-1.6666593931,-0.0800386961||Versi on=EM64W-G09RevD.01|State=1-A|HF=-234.6113293|RMSD=4.996e-009|RMSF=1.7 32e-006|Dipole=0.0602583,0.140653,0.0293483|Quadrupole=-0.8241795,0.88 03176,-0.0561381,-0.4898527,1.2000731,0.0293059|PG=C01 [X(C6H10)]||@ I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 0 hours 1 minutes 45.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 25 16:08:18 2016. 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: "H:\Transition structures edit\Gauche 631g.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6677749856,0.9010791359,-0.4671765218 H,0,1.0158354303,1.9370856791,-0.5932594758 H,0,0.5464610835,0.4803359335,-1.4729347176 C,0,-0.7095455192,0.9462363576,0.2426408605 H,0,-1.3617475251,1.6550873601,-0.2825196472 H,0,-0.5624704548,1.3481912587,1.2573639582 C,0,1.7083956491,0.123186676,0.2922379053 H,0,1.9425524535,0.4987646616,1.290851473 C,0,-1.3842465294,-0.3957157134,0.3269550232 H,0,-0.8163504125,-1.1828679579,0.8237995309 C,0,2.3410003494,-0.963226635,-0.1533854159 H,0,2.1396009799,-1.3759691256,-1.1400246066 H,0,3.0867985718,-1.4791346313,0.4457358329 C,0,-2.5908224501,-0.6762017984,-0.1669941225 H,0,-3.1902292002,0.0765691922,-0.6762083804 H,0,-3.0300424117,-1.6666593931,-0.0800386961 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1002 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0969 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5501 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.5049 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0971 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.1013 calculate D2E/DX2 analytically ! ! R7 R(4,9) 1.5044 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0923 calculate D2E/DX2 analytically ! ! R9 R(7,11) 1.3338 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0904 calculate D2E/DX2 analytically ! ! R11 R(9,14) 1.3336 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0869 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0887 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.924 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 107.8273 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 109.0158 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.436 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 109.931 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 113.4774 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 109.1375 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 108.2935 calculate D2E/DX2 analytically ! ! A9 A(1,4,9) 113.4639 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 106.5362 calculate D2E/DX2 analytically ! ! A11 A(5,4,9) 109.6675 calculate D2E/DX2 analytically ! ! A12 A(6,4,9) 109.5014 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 115.5849 calculate D2E/DX2 analytically ! ! A14 A(1,7,11) 125.4783 calculate D2E/DX2 analytically ! ! A15 A(8,7,11) 118.9361 calculate D2E/DX2 analytically ! ! A16 A(4,9,10) 115.843 calculate D2E/DX2 analytically ! ! A17 A(4,9,14) 124.9337 calculate D2E/DX2 analytically ! ! A18 A(10,9,14) 119.2189 calculate D2E/DX2 analytically ! ! A19 A(7,11,12) 121.6031 calculate D2E/DX2 analytically ! ! A20 A(7,11,13) 121.8638 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 116.5324 calculate D2E/DX2 analytically ! ! A22 A(9,14,15) 121.7321 calculate D2E/DX2 analytically ! ! A23 A(9,14,16) 121.8443 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 116.4232 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 50.2092 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -65.387 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,9) 172.8241 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -65.7507 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 178.6531 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,9) 56.8642 calculate D2E/DX2 analytically ! ! D7 D(7,1,4,5) 171.0621 calculate D2E/DX2 analytically ! ! D8 D(7,1,4,6) 55.4658 calculate D2E/DX2 analytically ! ! D9 D(7,1,4,9) -66.3231 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) 59.9082 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,11) -120.398 calculate D2E/DX2 analytically ! ! D12 D(3,1,7,8) 176.8118 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,11) -3.4944 calculate D2E/DX2 analytically ! ! D14 D(4,1,7,8) -60.2731 calculate D2E/DX2 analytically ! ! D15 D(4,1,7,11) 119.4207 calculate D2E/DX2 analytically ! ! D16 D(1,4,9,10) 57.0775 calculate D2E/DX2 analytically ! ! D17 D(1,4,9,14) -122.1478 calculate D2E/DX2 analytically ! ! D18 D(5,4,9,10) 179.3989 calculate D2E/DX2 analytically ! ! D19 D(5,4,9,14) 0.1737 calculate D2E/DX2 analytically ! ! D20 D(6,4,9,10) -64.0354 calculate D2E/DX2 analytically ! ! D21 D(6,4,9,14) 116.7394 calculate D2E/DX2 analytically ! ! D22 D(1,7,11,12) 0.1609 calculate D2E/DX2 analytically ! ! D23 D(1,7,11,13) 179.8387 calculate D2E/DX2 analytically ! ! D24 D(8,7,11,12) 179.8453 calculate D2E/DX2 analytically ! ! D25 D(8,7,11,13) -0.4769 calculate D2E/DX2 analytically ! ! D26 D(4,9,14,15) -0.4068 calculate D2E/DX2 analytically ! ! D27 D(4,9,14,16) 179.812 calculate D2E/DX2 analytically ! ! D28 D(10,9,14,15) -179.6079 calculate D2E/DX2 analytically ! ! D29 D(10,9,14,16) 0.611 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 0.667775 0.901079 -0.467177 2 1 0 1.015835 1.937086 -0.593259 3 1 0 0.546461 0.480336 -1.472935 4 6 0 -0.709546 0.946236 0.242641 5 1 0 -1.361748 1.655087 -0.282520 6 1 0 -0.562470 1.348191 1.257364 7 6 0 1.708396 0.123187 0.292238 8 1 0 1.942552 0.498765 1.290851 9 6 0 -1.384247 -0.395716 0.326955 10 1 0 -0.816350 -1.182868 0.823800 11 6 0 2.341000 -0.963227 -0.153385 12 1 0 2.139601 -1.375969 -1.140025 13 1 0 3.086799 -1.479135 0.445736 14 6 0 -2.590822 -0.676202 -0.166994 15 1 0 -3.190229 0.076569 -0.676208 16 1 0 -3.030042 -1.666659 -0.080039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100160 0.000000 3 H 1.096946 1.765293 0.000000 4 C 1.550126 2.158113 2.176652 0.000000 5 H 2.172922 2.414329 2.537398 1.097101 0.000000 6 H 2.165053 2.502529 3.072041 1.101300 1.761894 7 C 1.504898 2.134004 2.143241 2.554664 3.478914 8 H 2.208524 2.545083 3.096437 2.886624 3.838096 9 C 2.554039 3.471189 2.781133 1.504382 2.139570 10 H 2.865673 3.885752 3.146187 2.209579 3.094413 11 C 2.524635 3.218907 2.654327 3.620596 4.536803 12 H 2.793554 3.540923 2.468763 3.927090 4.709783 13 H 3.514328 4.127828 3.738200 4.509534 5.490288 14 C 3.632682 4.474255 3.589653 2.517798 2.637969 15 H 3.950659 4.599933 3.841960 2.784672 2.447459 16 H 4.518519 5.442380 4.397855 3.509423 3.722661 6 7 8 9 10 6 H 0.000000 7 C 2.754803 0.000000 8 H 2.645333 1.092299 0.000000 9 C 2.140605 3.136065 3.577259 0.000000 10 H 2.580445 2.891830 3.264594 1.090399 0.000000 11 C 3.970266 1.333815 2.093323 3.798718 3.312400 12 H 4.524347 2.117730 3.076136 3.940866 3.554088 13 H 4.687182 2.119196 2.436310 4.601972 3.932592 14 C 3.200184 4.396953 4.904829 1.333598 2.094549 15 H 3.501548 4.993655 5.512987 2.119189 3.077581 16 H 4.119087 5.078871 5.594202 2.118864 2.439551 11 12 13 14 15 11 C 0.000000 12 H 1.088290 0.000000 13 H 1.086887 1.849990 0.000000 14 C 4.940187 4.879894 5.766760 0.000000 15 H 5.652346 5.543652 6.563540 1.088693 0.000000 16 H 5.417407 5.285195 6.142259 1.086960 1.849304 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 -0.667514 0.907909 0.459781 2 1 0 -1.012221 1.945826 0.579195 3 1 0 -0.553254 0.491372 1.468113 4 6 0 0.713774 0.944456 -0.242784 5 1 0 1.365887 1.653213 0.282613 6 1 0 0.573729 1.342263 -1.260133 7 6 0 -1.707044 0.130524 -0.301644 8 1 0 -1.934358 0.502366 -1.303233 9 6 0 1.383701 -0.400467 -0.317252 10 1 0 0.815435 -1.187719 -0.813517 11 6 0 -2.346256 -0.951360 0.145568 12 1 0 -2.151778 -1.360294 1.135177 13 1 0 -3.090815 -1.467159 -0.455185 14 6 0 2.586500 -0.683314 0.184500 15 1 0 3.186076 0.069492 0.693463 16 1 0 3.022331 -1.675852 0.104495 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1061277 1.8562701 1.6103057 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 215.6798320221 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= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Transition structures edit\Gauche 631g.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) = -234.611329339 A.U. after 1 cycles NFock= 1 Conv=0.24D-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=19573711. 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= 5.97D+01 4.47D+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= 5.46D+00 5.47D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.19D-02 2.83D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.05D-05 9.17D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.12D-08 1.88D-05. 15 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 9.82D-12 3.60D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 5.75D-15 8.52D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 258 with 51 vectors. Isotropic polarizability for W= 0.000000 62.29 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 -- -10.18778 -10.18757 -10.18744 -10.18299 -10.17670 Alpha occ. eigenvalues -- -10.17336 -0.80866 -0.76469 -0.70974 -0.62993 Alpha occ. eigenvalues -- -0.55951 -0.54247 -0.47014 -0.45620 -0.42918 Alpha occ. eigenvalues -- -0.42693 -0.39004 -0.36728 -0.36042 -0.33537 Alpha occ. eigenvalues -- -0.32803 -0.25785 -0.24531 Alpha virt. eigenvalues -- 0.01896 0.02875 0.11466 0.12530 0.13009 Alpha virt. eigenvalues -- 0.13417 0.15068 0.17379 0.18027 0.18908 Alpha virt. eigenvalues -- 0.19362 0.20125 0.23668 0.29429 0.31094 Alpha virt. eigenvalues -- 0.37093 0.37666 0.49247 0.49561 0.52631 Alpha virt. eigenvalues -- 0.53910 0.55685 0.57958 0.61595 0.62901 Alpha virt. eigenvalues -- 0.63980 0.66329 0.67688 0.68831 0.70119 Alpha virt. eigenvalues -- 0.72194 0.76130 0.83432 0.84660 0.85765 Alpha virt. eigenvalues -- 0.86510 0.88743 0.89643 0.92161 0.92669 Alpha virt. eigenvalues -- 0.93610 0.96696 0.97784 1.00042 1.07859 Alpha virt. eigenvalues -- 1.14003 1.15090 1.23568 1.27754 1.38527 Alpha virt. eigenvalues -- 1.42078 1.47739 1.51556 1.57196 1.63027 Alpha virt. eigenvalues -- 1.68434 1.71002 1.80590 1.84178 1.87284 Alpha virt. eigenvalues -- 1.89313 1.94670 1.98398 1.98786 2.05190 Alpha virt. eigenvalues -- 2.09377 2.17599 2.19313 2.23506 2.24567 Alpha virt. eigenvalues -- 2.33394 2.36194 2.43006 2.48730 2.50200 Alpha virt. eigenvalues -- 2.57096 2.61791 2.77960 2.79476 2.87494 Alpha virt. eigenvalues -- 2.89329 4.10885 4.13186 4.18460 4.33350 Alpha virt. eigenvalues -- 4.42185 4.50172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.052033 0.359605 0.365765 0.344348 -0.029087 -0.045821 2 H 0.359605 0.604319 -0.033755 -0.037633 -0.003734 -0.002236 3 H 0.365765 -0.033755 0.589717 -0.036373 -0.002255 0.005776 4 C 0.344348 -0.037633 -0.036373 5.066798 0.363184 0.365012 5 H -0.029087 -0.003734 -0.002255 0.363184 0.596559 -0.034637 6 H -0.045821 -0.002236 0.005776 0.365012 -0.034637 0.606811 7 C 0.402618 -0.034314 -0.039243 -0.046798 0.004308 -0.005498 8 H -0.058209 -0.002073 0.005396 -0.001344 -0.000071 0.004442 9 C -0.046177 0.005399 -0.002275 0.395994 -0.039719 -0.036259 10 H -0.003508 0.000062 0.000037 -0.058086 0.005396 -0.001112 11 C -0.035082 0.000967 -0.006399 -0.001488 -0.000091 0.000216 12 H -0.012320 0.000149 0.006851 0.000224 -0.000008 0.000022 13 H 0.005031 -0.000211 0.000060 -0.000124 0.000003 0.000004 14 C -0.000978 -0.000035 0.001505 -0.034874 -0.006150 0.000220 15 H 0.000134 -0.000015 0.000049 -0.012368 0.007215 0.000193 16 H -0.000119 0.000003 -0.000046 0.005046 0.000048 -0.000217 7 8 9 10 11 12 1 C 0.402618 -0.058209 -0.046177 -0.003508 -0.035082 -0.012320 2 H -0.034314 -0.002073 0.005399 0.000062 0.000967 0.000149 3 H -0.039243 0.005396 -0.002275 0.000037 -0.006399 0.006851 4 C -0.046798 -0.001344 0.395994 -0.058086 -0.001488 0.000224 5 H 0.004308 -0.000071 -0.039719 0.005396 -0.000091 -0.000008 6 H -0.005498 0.004442 -0.036259 -0.001112 0.000216 0.000022 7 C 4.767289 0.366367 -0.003547 0.008094 0.684272 -0.034787 8 H 0.366367 0.612344 -0.000438 0.000132 -0.047394 0.006123 9 C -0.003547 -0.000438 4.771148 0.366786 0.000574 0.000023 10 H 0.008094 0.000132 0.366786 0.593638 0.002273 0.000054 11 C 0.684272 -0.047394 0.000574 0.002273 5.007555 0.369254 12 H -0.034787 0.006123 0.000023 0.000054 0.369254 0.570653 13 H -0.024837 -0.008273 -0.000029 0.000036 0.364646 -0.043572 14 C 0.000198 -0.000007 0.685397 -0.045463 0.000122 -0.000009 15 H 0.000009 0.000000 -0.034916 0.005910 -0.000001 0.000000 16 H 0.000002 0.000000 -0.026044 -0.007780 0.000002 0.000000 13 14 15 16 1 C 0.005031 -0.000978 0.000134 -0.000119 2 H -0.000211 -0.000035 -0.000015 0.000003 3 H 0.000060 0.001505 0.000049 -0.000046 4 C -0.000124 -0.034874 -0.012368 0.005046 5 H 0.000003 -0.006150 0.007215 0.000048 6 H 0.000004 0.000220 0.000193 -0.000217 7 C -0.024837 0.000198 0.000009 0.000002 8 H -0.008273 -0.000007 0.000000 0.000000 9 C -0.000029 0.685397 -0.034916 -0.026044 10 H 0.000036 -0.045463 0.005910 -0.007780 11 C 0.364646 0.000122 -0.000001 0.000002 12 H -0.043572 -0.000009 0.000000 0.000000 13 H 0.568987 0.000001 0.000000 0.000000 14 C 0.000001 5.009180 0.367731 0.366551 15 H 0.000000 0.367731 0.577881 -0.044168 16 H 0.000000 0.366551 -0.044168 0.569430 Mulliken charges: 1 1 C -0.298233 2 H 0.143501 3 H 0.145190 4 C -0.311517 5 H 0.139040 6 H 0.143084 7 C -0.044133 8 H 0.123007 9 C -0.035917 10 H 0.133532 11 C -0.339425 12 H 0.137342 13 H 0.138278 14 C -0.343388 15 H 0.132347 16 H 0.137291 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009542 4 C -0.029394 7 C 0.078874 9 C 0.097615 11 C -0.063805 14 C -0.073749 APT charges: 1 1 C 0.112981 2 H -0.066373 3 H -0.036790 4 C 0.129759 5 H -0.055224 6 H -0.050411 7 C 0.059700 8 H -0.012112 9 C 0.030886 10 H 0.008792 11 C -0.099535 12 H 0.019576 13 H 0.018844 14 C -0.088658 15 H 0.012975 16 H 0.015591 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009818 4 C 0.024124 7 C 0.047588 9 C 0.039678 11 C -0.061115 14 C -0.060092 Electronic spatial extent (au): = 790.1891 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1514 Y= 0.3577 Z= -0.0771 Tot= 0.3960 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1577 YY= -36.8584 ZZ= -38.0947 XY= 0.6754 XZ= 1.6052 YZ= -0.0478 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1208 YY= 1.1785 ZZ= -0.0577 XY= 0.6754 XZ= 1.6052 YZ= -0.0478 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.9431 YYY= 0.1230 ZZZ= -0.1781 XYY= 0.4408 XXY= -4.3073 XXZ= 0.8145 XZZ= -3.4686 YZZ= 0.6897 YYZ= -0.0970 XYZ= 1.6182 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.0719 YYYY= -212.1012 ZZZZ= -92.1512 XXXY= 9.6302 XXXZ= 24.4467 YYYX= -3.9211 YYYZ= 1.4186 ZZZX= 1.1591 ZZZY= -2.1095 XXYY= -153.7138 XXZZ= -148.1241 YYZZ= -51.0886 XXYZ= 1.7939 YYXZ= -0.5405 ZZXY= 3.0968 N-N= 2.156798320221D+02 E-N=-9.733614080963D+02 KE= 2.322206014090D+02 Exact polarizability: 76.089 4.911 62.777 7.922 -2.915 47.994 Approx polarizability: 97.953 8.332 90.998 13.019 -8.121 70.386 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 --- -4.4874 -0.0009 -0.0007 -0.0007 7.2223 8.3314 Low frequencies --- 75.0217 103.1876 125.5534 Diagonal vibrational polarizability: 3.1665513 1.3943142 2.2307663 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 -- 74.9914 103.1756 125.5532 Red. masses -- 2.9170 2.0940 2.1118 Frc consts -- 0.0097 0.0131 0.0196 IR Inten -- 0.0127 0.0868 0.1408 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 -0.02 -0.02 0.07 0.02 -0.07 0.10 -0.04 2 1 -0.01 0.09 -0.04 0.05 0.09 0.00 -0.14 0.10 -0.25 3 1 0.05 0.12 -0.01 -0.02 0.07 0.02 -0.20 0.25 0.03 4 6 0.00 0.08 -0.04 -0.03 -0.06 -0.02 0.02 0.06 0.14 5 1 0.04 0.02 0.00 0.00 0.00 -0.14 0.01 -0.03 0.27 6 1 0.01 0.14 -0.02 -0.05 -0.19 -0.07 0.16 0.14 0.15 7 6 0.02 0.02 0.04 -0.07 0.12 0.03 0.09 -0.08 -0.08 8 1 -0.13 0.07 0.09 -0.25 0.28 0.13 0.25 -0.30 -0.19 9 6 -0.07 0.05 -0.11 -0.07 -0.08 0.15 -0.08 0.01 0.08 10 1 -0.03 0.16 -0.33 -0.19 -0.18 0.44 -0.20 0.05 0.18 11 6 0.23 -0.11 0.02 0.14 -0.06 -0.10 0.05 -0.02 0.04 12 1 0.40 -0.16 -0.03 0.32 -0.23 -0.20 -0.11 0.20 0.16 13 1 0.25 -0.17 0.06 0.12 -0.03 -0.10 0.18 -0.17 0.01 14 6 -0.20 -0.12 0.11 0.04 0.02 -0.06 -0.01 -0.07 -0.13 15 1 -0.25 -0.24 0.33 0.16 0.12 -0.36 0.14 -0.12 -0.23 16 1 -0.27 -0.15 0.06 0.01 -0.01 0.06 -0.09 -0.10 -0.22 4 5 6 A A A Frequencies -- 262.2470 344.1953 402.7153 Red. masses -- 2.0236 1.9816 1.9724 Frc consts -- 0.0820 0.1383 0.1885 IR Inten -- 0.2085 2.6525 0.5252 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.03 0.11 0.04 -0.09 -0.08 -0.03 0.13 0.03 2 1 0.00 -0.08 0.22 -0.06 -0.14 0.11 -0.04 0.16 -0.29 3 1 0.21 -0.13 0.06 0.13 -0.22 -0.14 -0.01 0.43 0.15 4 6 -0.03 0.05 -0.10 0.06 0.15 -0.04 -0.01 0.02 -0.05 5 1 0.04 0.13 -0.30 -0.04 0.21 0.01 -0.03 0.16 -0.21 6 1 -0.24 -0.09 -0.13 0.09 0.12 -0.05 -0.11 -0.16 -0.10 7 6 0.17 -0.06 0.03 -0.06 -0.04 -0.03 -0.01 -0.04 0.15 8 1 0.42 -0.13 -0.05 -0.29 0.09 0.07 0.05 -0.05 0.12 9 6 -0.10 0.02 0.03 0.03 0.13 0.09 0.09 0.05 0.01 10 1 -0.23 -0.04 0.26 -0.16 0.13 0.30 0.13 0.08 -0.09 11 6 -0.01 0.01 -0.06 -0.05 -0.03 0.03 -0.10 -0.09 -0.07 12 1 -0.29 0.04 0.01 0.16 -0.14 -0.06 -0.33 -0.26 -0.09 13 1 0.11 0.04 -0.22 -0.25 0.09 0.17 0.02 0.04 -0.32 14 6 -0.10 0.02 0.00 0.02 -0.10 0.00 0.07 -0.09 0.00 15 1 0.01 0.08 -0.22 0.32 -0.21 -0.19 0.15 -0.23 0.12 16 1 -0.20 -0.04 0.20 -0.31 -0.24 0.09 -0.04 -0.12 -0.14 7 8 9 A A A Frequencies -- 463.3288 618.0830 689.5557 Red. masses -- 1.7935 1.4232 1.5158 Frc consts -- 0.2268 0.3203 0.4247 IR Inten -- 0.4023 4.6588 11.6066 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.03 -0.06 -0.04 0.02 0.02 0.06 0.01 -0.06 2 1 0.03 0.03 -0.24 0.10 0.05 0.16 0.10 -0.01 0.29 3 1 0.11 0.21 0.01 0.01 -0.10 -0.03 0.25 -0.24 -0.18 4 6 0.12 0.02 0.03 0.03 0.01 -0.03 0.06 0.03 -0.04 5 1 0.16 -0.21 0.29 0.01 -0.12 0.18 0.05 0.01 0.00 6 1 0.32 0.27 0.10 0.09 0.25 0.06 0.27 -0.07 -0.11 7 6 0.02 -0.06 0.08 -0.11 0.06 0.03 -0.09 0.03 0.04 8 1 -0.15 0.05 0.16 0.13 -0.17 -0.11 0.05 -0.17 -0.07 9 6 -0.07 -0.05 -0.04 0.06 -0.01 -0.10 -0.07 -0.02 0.12 10 1 -0.15 -0.07 0.08 -0.06 -0.10 0.19 0.04 0.09 -0.17 11 6 -0.08 -0.06 -0.02 0.00 -0.03 0.00 -0.02 -0.04 0.00 12 1 -0.07 -0.32 -0.13 -0.24 0.18 0.13 -0.23 0.07 0.09 13 1 -0.21 0.20 -0.08 0.35 -0.33 -0.18 0.25 -0.23 -0.17 14 6 -0.07 0.08 0.00 0.02 -0.02 0.03 -0.01 0.02 -0.02 15 1 -0.16 0.26 -0.15 0.14 0.08 -0.26 -0.15 -0.06 0.25 16 1 0.05 0.12 0.21 -0.14 -0.12 0.43 0.19 0.14 -0.44 10 11 12 A A A Frequencies -- 841.2932 850.6390 938.9506 Red. masses -- 2.0041 1.9448 1.3436 Frc consts -- 0.8357 0.8291 0.6979 IR Inten -- 2.5910 1.3289 38.9626 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.10 0.13 -0.11 0.11 0.00 0.00 0.00 -0.01 2 1 -0.13 0.05 0.22 -0.34 -0.02 0.46 0.00 0.00 0.03 3 1 -0.12 -0.02 0.09 0.17 -0.25 -0.18 -0.01 -0.03 -0.02 4 6 0.15 0.09 0.03 -0.09 0.10 -0.09 0.00 0.00 0.01 5 1 0.35 0.23 -0.40 -0.06 -0.13 0.19 0.00 0.02 -0.01 6 1 -0.16 -0.22 -0.05 0.21 0.33 -0.03 0.01 -0.04 -0.01 7 6 -0.06 -0.05 -0.10 0.09 -0.04 0.01 0.00 0.00 0.00 8 1 -0.09 0.00 -0.08 -0.07 -0.02 0.05 -0.02 -0.02 0.00 9 6 0.00 -0.07 -0.03 0.02 -0.12 0.00 -0.02 -0.01 0.04 10 1 -0.13 0.05 -0.06 0.13 -0.19 -0.02 0.00 0.02 -0.02 11 6 -0.06 -0.06 -0.02 0.02 0.02 0.02 0.01 0.00 0.00 12 1 0.16 0.10 0.01 -0.03 -0.18 -0.05 -0.05 -0.02 0.01 13 1 -0.17 -0.21 0.24 -0.13 0.28 -0.03 -0.01 0.06 -0.02 14 6 0.01 -0.04 -0.01 0.07 -0.06 0.02 0.07 0.04 -0.15 15 1 -0.24 0.18 -0.03 -0.01 0.02 0.02 -0.29 -0.17 0.59 16 1 0.28 0.07 0.16 0.24 0.01 0.05 -0.29 -0.18 0.62 13 14 15 A A A Frequencies -- 940.3435 956.3596 976.6096 Red. masses -- 1.3474 1.4656 1.4583 Frc consts -- 0.7020 0.7898 0.8195 IR Inten -- 35.4019 2.5120 2.9412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.04 -0.08 -0.09 -0.02 0.10 -0.02 2 1 -0.04 -0.02 -0.03 -0.06 -0.08 -0.09 0.12 0.10 0.34 3 1 -0.02 0.00 0.00 -0.20 -0.10 -0.08 -0.15 -0.29 -0.17 4 6 0.00 0.02 0.00 0.02 0.05 0.06 0.04 -0.10 0.07 5 1 -0.02 0.04 -0.01 -0.13 0.32 -0.11 0.19 -0.07 -0.16 6 1 -0.02 -0.01 0.00 -0.14 -0.19 -0.01 -0.03 -0.25 0.01 7 6 0.04 -0.03 -0.01 0.00 0.04 0.05 0.01 -0.02 -0.04 8 1 -0.02 0.02 0.02 -0.09 -0.11 0.02 -0.22 -0.28 -0.08 9 6 0.00 -0.01 0.00 0.02 -0.01 -0.02 0.01 0.05 -0.04 10 1 -0.02 0.02 -0.01 -0.22 0.17 -0.05 0.08 -0.01 -0.01 11 6 -0.11 0.10 0.07 0.08 0.03 0.04 0.01 0.00 0.06 12 1 0.46 -0.41 -0.26 -0.31 -0.13 0.05 -0.14 -0.35 -0.06 13 1 0.52 -0.38 -0.30 0.12 0.31 -0.26 0.01 0.27 -0.17 14 6 0.01 -0.01 -0.01 0.00 -0.07 0.00 -0.04 0.06 0.02 15 1 -0.05 0.03 0.01 -0.26 0.23 -0.14 0.21 -0.08 -0.09 16 1 0.05 0.00 0.06 0.36 0.07 0.17 -0.31 -0.05 -0.06 16 17 18 A A A Frequencies -- 1031.1130 1041.2645 1043.1898 Red. masses -- 1.7612 1.0909 1.3584 Frc consts -- 1.1032 0.6969 0.8710 IR Inten -- 3.4387 5.6411 16.0691 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.08 -0.05 -0.01 -0.02 0.01 -0.08 -0.05 0.03 2 1 0.35 0.12 0.12 0.00 -0.01 -0.02 -0.14 -0.06 -0.05 3 1 0.22 0.00 -0.09 -0.11 0.00 0.02 -0.15 0.03 0.07 4 6 -0.14 0.01 0.09 0.02 0.01 -0.02 0.08 0.00 -0.06 5 1 -0.24 0.12 0.06 0.08 -0.03 -0.04 0.08 -0.04 0.00 6 1 -0.21 0.02 0.09 -0.04 0.10 0.02 0.16 -0.02 -0.07 7 6 -0.06 0.02 -0.01 -0.02 0.02 0.01 -0.05 0.05 0.05 8 1 0.31 -0.39 -0.25 0.16 -0.18 -0.11 0.56 -0.34 -0.23 9 6 0.01 0.00 -0.01 0.03 0.01 -0.06 -0.02 0.00 0.04 10 1 -0.04 0.05 -0.04 -0.28 -0.21 0.64 0.14 0.09 -0.28 11 6 -0.03 -0.04 -0.01 0.01 0.00 0.01 0.02 0.01 0.00 12 1 0.25 -0.19 -0.13 0.08 -0.14 -0.06 0.30 -0.22 -0.16 13 1 -0.22 0.03 0.16 -0.05 0.11 0.00 -0.18 0.20 0.09 14 6 0.02 -0.05 0.00 0.00 0.01 0.01 -0.01 0.02 -0.01 15 1 -0.09 0.11 -0.09 -0.15 -0.14 0.40 0.08 0.03 -0.13 16 1 0.18 0.00 0.17 0.10 0.08 -0.31 -0.10 -0.03 0.06 19 20 21 A A A Frequencies -- 1111.6570 1164.1741 1248.8259 Red. masses -- 1.5181 1.8530 1.3996 Frc consts -- 1.1053 1.4797 1.2861 IR Inten -- 3.2969 3.8245 1.3368 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.05 -0.03 -0.02 0.00 0.13 0.04 -0.02 0.08 2 1 -0.10 0.01 0.19 0.49 0.19 -0.03 -0.38 -0.14 -0.09 3 1 0.26 -0.08 -0.12 -0.15 0.07 0.16 0.56 0.33 0.17 4 6 0.01 -0.11 0.02 0.00 -0.08 -0.14 -0.04 0.01 0.03 5 1 -0.21 0.04 0.09 -0.09 -0.23 0.20 -0.01 0.00 0.01 6 1 0.44 -0.40 -0.15 0.11 0.24 -0.02 0.35 -0.25 -0.12 7 6 0.05 -0.01 0.06 0.00 -0.03 -0.10 -0.09 0.00 -0.11 8 1 0.21 0.18 0.10 -0.23 -0.10 -0.07 -0.07 -0.07 -0.14 9 6 0.05 0.10 -0.04 0.00 0.11 0.07 0.01 0.00 -0.03 10 1 -0.28 0.21 0.16 -0.17 0.30 -0.02 0.00 -0.03 0.03 11 6 -0.03 0.00 -0.04 0.02 0.00 0.04 0.05 0.02 0.05 12 1 0.18 0.15 -0.01 -0.11 -0.17 -0.01 -0.13 -0.15 0.00 13 1 -0.09 -0.13 0.15 0.00 0.15 -0.07 0.10 0.19 -0.17 14 6 -0.03 -0.03 -0.01 0.01 -0.07 -0.02 -0.01 0.01 0.00 15 1 -0.19 0.11 -0.03 -0.25 0.15 -0.03 0.01 0.00 -0.02 16 1 0.09 0.02 0.08 0.28 0.05 0.08 -0.04 -0.01 0.02 22 23 24 A A A Frequencies -- 1278.1695 1332.7992 1337.1265 Red. masses -- 1.3003 1.2264 1.2311 Frc consts -- 1.2516 1.2835 1.2969 IR Inten -- 0.5025 1.6765 0.9829 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.04 -0.02 -0.01 -0.02 0.02 -0.01 0.03 2 1 -0.46 -0.16 -0.02 0.22 0.07 -0.01 -0.01 -0.02 -0.01 3 1 0.00 -0.05 -0.06 -0.03 -0.03 -0.03 -0.14 0.01 0.06 4 6 -0.05 -0.05 0.01 -0.01 0.03 0.02 0.00 0.02 0.00 5 1 0.57 -0.48 -0.18 0.13 0.00 -0.09 -0.09 0.08 0.04 6 1 -0.18 0.13 0.10 0.11 -0.05 -0.03 0.18 -0.11 -0.07 7 6 -0.02 0.01 0.03 -0.01 0.01 -0.05 0.01 -0.01 0.05 8 1 0.01 -0.04 0.00 0.39 0.48 0.03 -0.38 -0.45 -0.01 9 6 0.00 0.10 0.04 0.02 0.04 0.02 0.04 0.04 0.02 10 1 0.04 0.09 0.02 0.47 -0.34 0.13 0.47 -0.35 0.15 11 6 0.00 0.01 -0.01 0.00 -0.05 0.06 0.00 0.04 -0.06 12 1 0.02 0.06 0.01 -0.17 -0.23 0.03 0.16 0.22 -0.02 13 1 0.03 -0.03 -0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.00 14 6 0.01 -0.06 -0.01 -0.05 -0.04 -0.03 -0.06 -0.03 -0.04 15 1 -0.11 0.08 -0.05 -0.21 0.12 -0.08 -0.26 0.14 -0.08 16 1 0.19 0.02 0.11 0.02 -0.01 0.01 -0.04 -0.01 -0.02 25 26 27 A A A Frequencies -- 1360.6914 1377.3482 1472.8992 Red. masses -- 1.3157 1.3649 1.1755 Frc consts -- 1.4352 1.5256 1.5025 IR Inten -- 1.5359 8.4885 1.5384 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 -0.03 -0.07 -0.06 -0.01 -0.03 -0.01 0.02 2 1 0.21 0.09 -0.01 0.53 0.14 -0.08 -0.04 0.00 -0.17 3 1 0.71 0.12 -0.07 0.08 0.03 0.01 0.16 -0.09 -0.05 4 6 0.08 -0.03 0.02 -0.09 0.09 0.05 0.03 0.00 0.00 5 1 0.05 0.03 -0.03 0.46 -0.20 -0.23 -0.05 -0.05 0.15 6 1 -0.49 0.17 0.18 0.36 -0.19 -0.13 -0.11 -0.16 -0.04 7 6 -0.01 -0.03 0.01 0.01 -0.03 0.03 0.05 0.07 0.00 8 1 -0.04 -0.08 0.00 -0.08 -0.10 0.03 -0.14 -0.16 -0.05 9 6 0.00 0.01 0.02 -0.04 -0.01 -0.03 -0.05 0.03 -0.02 10 1 0.13 -0.08 0.03 -0.10 0.03 -0.04 0.11 -0.12 0.03 11 6 0.01 0.03 -0.01 0.00 0.02 -0.02 0.01 0.02 -0.02 12 1 0.13 0.12 -0.01 0.12 0.13 0.00 -0.32 -0.34 -0.09 13 1 0.01 0.14 -0.10 0.00 0.06 -0.04 -0.09 -0.36 0.40 14 6 -0.01 -0.01 -0.01 0.03 0.00 0.02 -0.02 0.00 -0.01 15 1 -0.08 0.04 -0.01 0.21 -0.14 0.04 0.23 -0.23 0.05 16 1 0.00 0.00 -0.03 0.14 0.04 0.11 0.31 0.11 0.18 28 29 30 A A A Frequencies -- 1479.4856 1509.2195 1515.1834 Red. masses -- 1.1904 1.1075 1.1157 Frc consts -- 1.5352 1.4863 1.5092 IR Inten -- 1.6012 9.4426 2.2420 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.01 0.00 -0.03 -0.05 -0.01 -0.04 -0.06 2 1 0.06 0.02 -0.15 0.06 -0.04 0.40 0.02 -0.09 0.53 3 1 0.14 -0.06 -0.04 -0.09 0.38 0.14 -0.07 0.51 0.19 4 6 -0.04 0.01 0.01 0.01 0.07 -0.02 0.00 -0.05 0.01 5 1 0.15 -0.01 -0.17 0.07 -0.35 0.43 -0.01 0.22 -0.33 6 1 0.09 0.12 0.03 -0.31 -0.41 -0.15 0.18 0.32 0.12 7 6 0.04 0.05 0.00 0.01 0.01 0.00 0.02 0.01 0.00 8 1 -0.10 -0.12 -0.03 -0.01 0.01 0.00 -0.06 -0.03 0.00 9 6 0.07 -0.05 0.02 0.02 -0.01 0.00 -0.01 0.01 0.00 10 1 -0.15 0.15 -0.04 -0.05 0.03 0.01 0.03 -0.01 -0.01 11 6 0.01 0.02 -0.02 0.00 0.00 0.00 0.01 0.01 -0.01 12 1 -0.22 -0.24 -0.07 -0.04 -0.03 -0.01 -0.11 -0.10 -0.03 13 1 -0.06 -0.26 0.28 -0.01 -0.04 0.04 -0.02 -0.12 0.13 14 6 0.03 0.01 0.02 0.01 0.00 0.01 -0.01 0.00 0.00 15 1 -0.33 0.33 -0.07 -0.10 0.09 -0.01 0.07 -0.07 0.00 16 1 -0.45 -0.17 -0.26 -0.12 -0.05 -0.08 0.09 0.04 0.06 31 32 33 A A A Frequencies -- 1731.8898 1733.0020 3011.9273 Red. masses -- 4.4555 4.4666 1.0671 Frc consts -- 7.8739 7.9036 5.7036 IR Inten -- 6.8846 6.1259 26.3036 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.00 -0.02 -0.01 0.00 0.01 -0.02 0.00 2 1 -0.10 -0.06 -0.04 -0.01 0.00 -0.03 -0.07 0.22 0.02 3 1 0.13 0.11 0.04 0.06 0.01 0.00 0.00 0.00 -0.02 4 6 0.01 -0.01 0.00 -0.05 0.04 -0.01 0.01 0.04 -0.06 5 1 -0.02 0.03 -0.03 0.13 -0.13 -0.01 -0.19 -0.20 -0.17 6 1 0.04 -0.01 0.00 -0.06 0.09 0.02 0.13 -0.32 0.85 7 6 0.22 0.33 -0.08 0.05 0.08 -0.02 0.00 0.00 0.00 8 1 -0.28 -0.21 -0.21 -0.06 -0.05 -0.05 0.00 0.00 -0.01 9 6 -0.08 0.04 -0.03 0.35 -0.15 0.13 0.00 0.00 0.00 10 1 0.05 -0.08 -0.01 -0.17 0.37 0.02 -0.01 -0.01 0.00 11 6 -0.18 -0.29 0.11 -0.04 -0.07 0.03 0.00 0.00 0.00 12 1 0.34 0.24 0.27 0.08 0.05 0.06 0.00 0.00 0.00 13 1 -0.11 0.13 -0.41 -0.03 0.03 -0.09 0.00 0.00 0.00 14 6 0.07 -0.02 0.03 -0.32 0.09 -0.13 0.00 0.00 0.00 15 1 -0.05 0.11 0.01 0.20 -0.45 -0.03 0.00 0.01 0.00 16 1 -0.05 -0.08 -0.04 0.21 0.34 0.19 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 3022.9725 3072.8245 3082.1048 Red. masses -- 1.0657 1.0943 1.0970 Frc consts -- 5.7376 6.0876 6.1396 IR Inten -- 36.1409 26.1279 25.4647 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 -0.04 0.01 -0.03 0.02 -0.02 0.05 -0.06 2 1 -0.28 0.84 0.08 -0.08 0.23 0.03 0.09 -0.26 -0.04 3 1 0.05 -0.16 0.35 -0.04 0.14 -0.33 0.09 -0.32 0.77 4 6 0.00 -0.01 0.02 -0.04 -0.04 -0.05 -0.02 -0.01 -0.03 5 1 -0.02 -0.03 -0.02 0.51 0.56 0.42 0.23 0.24 0.18 6 1 -0.03 0.08 -0.21 0.02 -0.09 0.20 0.02 -0.08 0.20 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.00 -0.01 0.02 0.01 -0.02 0.05 -0.03 0.05 -0.13 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.01 0.01 -0.04 -0.05 -0.03 -0.02 -0.02 -0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3131.6376 3149.8531 3156.8259 Red. masses -- 1.0849 1.0616 1.0647 Frc consts -- 6.2687 6.2057 6.2517 IR Inten -- 30.3457 19.6809 5.8963 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.02 -0.06 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 3 1 0.02 -0.05 0.12 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.03 0.04 0.03 0.00 0.00 0.00 6 1 0.00 -0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 7 6 -0.02 0.03 -0.07 0.00 0.00 0.00 0.00 -0.01 0.02 8 1 0.20 -0.33 0.88 0.00 0.00 0.01 -0.04 0.06 -0.17 9 6 0.00 0.00 0.00 -0.02 -0.03 -0.02 0.00 0.00 0.00 10 1 -0.01 -0.01 -0.01 0.27 0.38 0.24 0.03 0.04 0.02 11 6 0.01 0.01 0.00 0.00 0.00 0.00 0.03 0.05 -0.03 12 1 0.02 -0.03 0.08 0.00 0.00 0.00 0.15 -0.28 0.70 13 1 -0.14 -0.09 -0.12 0.00 0.00 0.00 -0.41 -0.28 -0.34 14 6 0.00 0.00 0.00 -0.05 0.01 -0.02 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.34 0.44 0.29 -0.02 -0.02 -0.02 16 1 0.00 0.00 0.00 0.22 -0.53 -0.05 -0.01 0.02 0.00 40 41 42 A A A Frequencies -- 3158.8487 3231.8157 3235.0728 Red. masses -- 1.0882 1.1153 1.1159 Frc consts -- 6.3975 6.8631 6.8807 IR Inten -- 5.9384 22.3119 21.7217 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 0.00 0.00 0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.03 0.03 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 6 1 0.01 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.00 -0.01 0.02 0.00 0.00 0.00 -0.02 0.03 -0.09 9 6 -0.04 -0.05 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 10 1 0.43 0.59 0.38 -0.07 -0.10 -0.06 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 0.08 12 1 -0.01 0.02 -0.05 0.00 0.00 0.00 -0.11 0.24 -0.56 13 1 0.03 0.02 0.02 0.00 0.00 0.00 -0.53 -0.37 -0.42 14 6 0.04 0.01 0.02 0.00 0.09 0.03 0.00 0.00 0.00 15 1 -0.27 -0.35 -0.23 -0.33 -0.41 -0.28 0.00 0.00 0.00 16 1 -0.09 0.22 0.02 0.32 -0.72 -0.06 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 253.96971 972.240631120.74445 X 0.99995 0.00724 0.00658 Y -0.00723 0.99997 -0.00134 Z -0.00659 0.00129 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.34104 0.08909 0.07728 Rotational constants (GHZ): 7.10613 1.85627 1.61031 Zero-point vibrational energy 374490.7 (Joules/Mol) 89.50543 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.90 148.45 180.64 377.31 495.22 (Kelvin) 579.42 666.63 889.28 992.12 1210.43 1223.88 1350.94 1352.94 1375.99 1405.12 1483.54 1498.15 1500.92 1599.42 1674.98 1796.78 1839.00 1917.60 1923.82 1957.73 1981.69 2119.17 2128.65 2171.43 2180.01 2491.80 2493.40 4333.49 4349.38 4421.10 4434.46 4505.72 4531.93 4541.96 4544.87 4649.86 4654.54 Zero-point correction= 0.142636 (Hartree/Particle) Thermal correction to Energy= 0.149865 Thermal correction to Enthalpy= 0.150809 Thermal correction to Gibbs Free Energy= 0.111225 Sum of electronic and zero-point Energies= -234.468693 Sum of electronic and thermal Energies= -234.461464 Sum of electronic and thermal Enthalpies= -234.460520 Sum of electronic and thermal Free Energies= -234.500105 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.042 25.368 83.313 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.117 Vibrational 92.264 19.407 17.067 Vibration 1 0.599 1.966 4.018 Vibration 2 0.605 1.947 3.393 Vibration 3 0.611 1.928 3.013 Vibration 4 0.670 1.742 1.647 Vibration 5 0.723 1.587 1.193 Vibration 6 0.768 1.464 0.953 Vibration 7 0.821 1.331 0.756 Vibration 8 0.978 0.994 0.420 Q Log10(Q) Ln(Q) Total Bot 0.692392D-51 -51.159648 -117.799443 Total V=0 0.280681D+15 14.448213 33.268239 Vib (Bot) 0.125799D-63 -63.900323 -147.135931 Vib (Bot) 1 0.274830D+01 0.439063 1.010981 Vib (Bot) 2 0.198787D+01 0.298388 0.687064 Vib (Bot) 3 0.162552D+01 0.210992 0.485826 Vib (Bot) 4 0.739823D+00 -0.130872 -0.301344 Vib (Bot) 5 0.538039D+00 -0.269186 -0.619824 Vib (Bot) 6 0.441705D+00 -0.354868 -0.817113 Vib (Bot) 7 0.366088D+00 -0.436415 -1.004882 Vib (Bot) 8 0.237082D+00 -0.625101 -1.439348 Vib (V=0) 0.509962D+02 1.707538 3.931751 Vib (V=0) 1 0.329341D+01 0.517646 1.191923 Vib (V=0) 2 0.254979D+01 0.406504 0.936010 Vib (V=0) 3 0.220068D+01 0.342557 0.788766 Vib (V=0) 4 0.139294D+01 0.143932 0.331415 Vib (V=0) 5 0.123450D+01 0.091490 0.210664 Vib (V=0) 6 0.116716D+01 0.067131 0.154574 Vib (V=0) 7 0.111969D+01 0.049099 0.113055 Vib (V=0) 8 0.105336D+01 0.022577 0.051986 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.188312D+06 5.274878 12.145854 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001004 0.000000090 0.000001739 2 1 0.000001732 0.000000267 0.000003401 3 1 0.000001650 -0.000000102 0.000001696 4 6 -0.000000169 0.000000145 -0.000001435 5 1 0.000001154 -0.000000020 -0.000000802 6 1 0.000000201 -0.000000309 0.000000533 7 6 -0.000001928 0.000001646 0.000001582 8 1 -0.000001590 -0.000000623 0.000002334 9 6 0.000001864 -0.000000161 -0.000000699 10 1 -0.000001593 -0.000000157 -0.000001267 11 6 0.000001690 -0.000002601 0.000001037 12 1 0.000001327 0.000000119 0.000002197 13 1 -0.000001427 -0.000000769 0.000002239 14 6 -0.000002915 0.000000283 -0.000004875 15 1 0.000001065 0.000000762 -0.000003454 16 1 -0.000000056 0.000001432 -0.000004227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004875 RMS 0.000001738 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002650 RMS 0.000000766 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 --- 0.00246 0.00277 0.00329 0.01879 0.01895 Eigenvalues --- 0.03153 0.03186 0.03885 0.03918 0.04031 Eigenvalues --- 0.04385 0.04507 0.04640 0.07706 0.08226 Eigenvalues --- 0.10499 0.10832 0.10967 0.11314 0.11548 Eigenvalues --- 0.11934 0.13427 0.13597 0.16483 0.16839 Eigenvalues --- 0.19656 0.20014 0.26993 0.30842 0.31168 Eigenvalues --- 0.32646 0.32907 0.33708 0.34076 0.34878 Eigenvalues --- 0.35396 0.35818 0.35924 0.36328 0.36370 Eigenvalues --- 0.64145 0.64245 Angle between quadratic step and forces= 77.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07900 0.00000 0.00000 0.00000 0.00000 2.07900 R2 2.07293 0.00000 0.00000 0.00000 0.00000 2.07293 R3 2.92931 0.00000 0.00000 -0.00001 -0.00001 2.92931 R4 2.84385 0.00000 0.00000 0.00000 0.00000 2.84384 R5 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 R6 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 R7 2.84287 0.00000 0.00000 0.00000 0.00000 2.84287 R8 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R9 2.52055 0.00000 0.00000 0.00000 0.00000 2.52055 R10 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R11 2.52014 0.00000 0.00000 0.00000 0.00000 2.52014 R12 2.05657 0.00000 0.00000 0.00000 0.00000 2.05657 R13 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R14 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R15 2.05406 0.00000 0.00000 0.00000 0.00000 2.05405 A1 1.86618 0.00000 0.00000 0.00001 0.00001 1.86619 A2 1.88194 0.00000 0.00000 0.00000 0.00000 1.88194 A3 1.90268 0.00000 0.00000 -0.00001 -0.00001 1.90267 A4 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A5 1.91866 0.00000 0.00000 0.00000 0.00000 1.91866 A6 1.98055 0.00000 0.00000 0.00001 0.00001 1.98056 A7 1.90481 0.00000 0.00000 -0.00001 -0.00001 1.90480 A8 1.89008 0.00000 0.00000 -0.00001 -0.00001 1.89007 A9 1.98032 0.00000 0.00000 0.00001 0.00001 1.98032 A10 1.85941 0.00000 0.00000 0.00001 0.00001 1.85941 A11 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A12 1.91116 0.00000 0.00000 0.00001 0.00001 1.91117 A13 2.01734 0.00000 0.00000 -0.00001 -0.00001 2.01733 A14 2.19001 0.00000 0.00000 0.00001 0.00001 2.19002 A15 2.07583 0.00000 0.00000 0.00000 0.00000 2.07583 A16 2.02184 0.00000 0.00000 0.00001 0.00001 2.02185 A17 2.18050 0.00000 0.00000 -0.00001 -0.00001 2.18050 A18 2.08076 0.00000 0.00000 0.00000 0.00000 2.08076 A19 2.12237 0.00000 0.00000 0.00000 0.00000 2.12238 A20 2.12692 0.00000 0.00000 0.00000 0.00000 2.12692 A21 2.03387 0.00000 0.00000 0.00000 0.00000 2.03387 A22 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A23 2.12658 0.00000 0.00000 0.00000 0.00000 2.12658 A24 2.03197 0.00000 0.00000 0.00000 0.00000 2.03197 D1 0.87632 0.00000 0.00000 0.00001 0.00001 0.87632 D2 -1.14122 0.00000 0.00000 0.00001 0.00001 -1.14121 D3 3.01635 0.00000 0.00000 0.00000 0.00000 3.01635 D4 -1.14757 0.00000 0.00000 0.00000 0.00000 -1.14757 D5 3.11808 0.00000 0.00000 0.00000 0.00000 3.11808 D6 0.99247 0.00000 0.00000 -0.00001 -0.00001 0.99246 D7 2.98560 0.00000 0.00000 -0.00001 -0.00001 2.98559 D8 0.96806 0.00000 0.00000 -0.00001 -0.00001 0.96805 D9 -1.15756 0.00000 0.00000 -0.00002 -0.00002 -1.15757 D10 1.04559 0.00000 0.00000 0.00003 0.00003 1.04563 D11 -2.10134 0.00000 0.00000 0.00005 0.00005 -2.10129 D12 3.08595 0.00000 0.00000 0.00004 0.00004 3.08598 D13 -0.06099 0.00000 0.00000 0.00005 0.00005 -0.06094 D14 -1.05196 0.00000 0.00000 0.00004 0.00004 -1.05192 D15 2.08428 0.00000 0.00000 0.00006 0.00006 2.08434 D16 0.99619 0.00000 0.00000 0.00011 0.00011 0.99630 D17 -2.13188 0.00000 0.00000 0.00011 0.00011 -2.13177 D18 3.13110 0.00000 0.00000 0.00010 0.00010 3.13120 D19 0.00303 0.00000 0.00000 0.00011 0.00011 0.00314 D20 -1.11763 0.00000 0.00000 0.00011 0.00011 -1.11752 D21 2.03749 0.00000 0.00000 0.00012 0.00012 2.03760 D22 0.00281 0.00000 0.00000 -0.00001 -0.00001 0.00280 D23 3.13878 0.00000 0.00000 -0.00001 -0.00001 3.13877 D24 3.13889 0.00000 0.00000 0.00001 0.00001 3.13890 D25 -0.00832 0.00000 0.00000 0.00001 0.00001 -0.00832 D26 -0.00710 0.00000 0.00000 -0.00001 -0.00001 -0.00711 D27 3.13831 0.00000 0.00000 -0.00001 -0.00001 3.13831 D28 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D29 0.01066 0.00000 0.00000 0.00000 0.00000 0.01066 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000267 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-2.074539D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1002 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0969 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5501 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5049 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0971 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1013 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5044 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0923 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3338 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0904 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3336 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0883 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0869 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0887 -DE/DX = 0.0 ! ! R15 R(14,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.924 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.8273 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.0158 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.436 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.931 -DE/DX = 0.0 ! ! A6 A(4,1,7) 113.4774 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.1375 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.2935 -DE/DX = 0.0 ! ! A9 A(1,4,9) 113.4639 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.5362 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.6675 -DE/DX = 0.0 ! ! A12 A(6,4,9) 109.5014 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.5849 -DE/DX = 0.0 ! ! A14 A(1,7,11) 125.4783 -DE/DX = 0.0 ! ! A15 A(8,7,11) 118.9361 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.843 -DE/DX = 0.0 ! ! A17 A(4,9,14) 124.9337 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.2189 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.6031 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.8638 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.5324 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.7321 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8443 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4232 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 50.2092 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -65.387 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) 172.8241 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -65.7507 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 178.6531 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) 56.8642 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 171.0621 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 55.4658 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) -66.3231 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 59.9082 -DE/DX = 0.0 ! ! D11 D(2,1,7,11) -120.398 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 176.8118 -DE/DX = 0.0 ! ! D13 D(3,1,7,11) -3.4944 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -60.2731 -DE/DX = 0.0 ! ! D15 D(4,1,7,11) 119.4207 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) 57.0775 -DE/DX = 0.0 ! ! D17 D(1,4,9,14) -122.1478 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) 179.3989 -DE/DX = 0.0 ! ! D19 D(5,4,9,14) 0.1737 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) -64.0354 -DE/DX = 0.0 ! ! D21 D(6,4,9,14) 116.7394 -DE/DX = 0.0 ! ! D22 D(1,7,11,12) 0.1609 -DE/DX = 0.0 ! ! D23 D(1,7,11,13) 179.8387 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) 179.8453 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) -0.4769 -DE/DX = 0.0 ! ! D26 D(4,9,14,15) -0.4068 -DE/DX = 0.0 ! ! D27 D(4,9,14,16) 179.812 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -179.6079 -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 Thu Feb 25 16:09:22 2016.