Entering Link 1 = C:\G09W\l1.exe PID= 324. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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. 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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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 11-Dec-2009 ****************************************** %chk=C:\Documents and Settings\jdp07\Desktop\chairbondunfrozen.chk -------------------------------------------------------------- # opt=(calcfc,ts,modredundant) freq hf/3-21g geom=connectivity -------------------------------------------------------------- 1/5=1,10=4,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 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=1,7=6,13=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; 1/5=1,10=4,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- chairbondunfrozen ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.44047 0.00115 0.30497 H -1.80344 0.00154 1.31787 C -1.07149 -1.207 -0.25356 C -1.06921 1.20867 -0.25389 H -0.89649 -1.2745 -1.30992 H -1.35898 -2.12804 0.21874 H -0.89427 1.27508 -1.31036 H -1.35558 2.13045 0.2176 C 1.44026 -0.00117 -0.30482 H 1.80357 -0.00137 -1.31761 C 1.06928 -1.20881 0.2535 C 1.07141 1.20724 0.2538 H 0.89381 -1.27589 1.30982 H 1.35617 -2.13014 -0.21857 H 0.8963 1.27425 1.3102 H 1.36026 2.1282 -0.21784 The following ModRedundant input section has been read: B 4 12 D B 3 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3812 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3814 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.7867 calculate D2E/DX2 analytically ! ! R5 R(1,12) 2.7869 calculate D2E/DX2 analytically ! ! R6 R(1,13) 2.8442 calculate D2E/DX2 analytically ! ! R7 R(1,15) 2.8446 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0729 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.7867 calculate D2E/DX2 analytically ! ! R11 R(3,11) 2.2 calculate D2E/DX2 analytically ! ! R12 R(3,13) 2.5122 calculate D2E/DX2 analytically ! ! R13 R(3,14) 2.5975 calculate D2E/DX2 analytically ! ! R14 R(4,7) 1.0729 calculate D2E/DX2 analytically ! ! R15 R(4,8) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(4,9) 2.7863 calculate D2E/DX2 analytically ! ! R17 R(4,12) 2.2 calculate D2E/DX2 analytically ! ! R18 R(4,15) 2.5127 calculate D2E/DX2 analytically ! ! R19 R(4,16) 2.5979 calculate D2E/DX2 analytically ! ! R20 R(5,9) 2.8446 calculate D2E/DX2 analytically ! ! R21 R(5,11) 2.5125 calculate D2E/DX2 analytically ! ! R22 R(6,11) 2.5967 calculate D2E/DX2 analytically ! ! R23 R(7,9) 2.8443 calculate D2E/DX2 analytically ! ! R24 R(7,12) 2.513 calculate D2E/DX2 analytically ! ! R25 R(8,12) 2.5969 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R27 R(9,11) 1.3812 calculate D2E/DX2 analytically ! ! R28 R(9,12) 1.3814 calculate D2E/DX2 analytically ! ! R29 R(11,13) 1.0729 calculate D2E/DX2 analytically ! ! R30 R(11,14) 1.0743 calculate D2E/DX2 analytically ! ! R31 R(12,15) 1.0729 calculate D2E/DX2 analytically ! ! R32 R(12,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1063 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.1118 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.9523 calculate D2E/DX2 analytically ! ! A4 A(1,3,5) 119.7858 calculate D2E/DX2 analytically ! ! A5 A(1,3,6) 120.0443 calculate D2E/DX2 analytically ! ! A6 A(5,3,6) 114.9984 calculate D2E/DX2 analytically ! ! A7 A(1,4,7) 119.7549 calculate D2E/DX2 analytically ! ! A8 A(1,4,8) 120.0571 calculate D2E/DX2 analytically ! ! A9 A(7,4,8) 114.994 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 118.1 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 118.0956 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 121.982 calculate D2E/DX2 analytically ! ! A13 A(9,11,13) 119.7737 calculate D2E/DX2 analytically ! ! A14 A(9,11,14) 120.0336 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 115.0059 calculate D2E/DX2 analytically ! ! A16 A(9,12,15) 119.76 calculate D2E/DX2 analytically ! ! A17 A(9,12,16) 120.0395 calculate D2E/DX2 analytically ! ! A18 A(15,12,16) 114.9995 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,5) 167.6768 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) 14.354 calculate D2E/DX2 analytically ! ! D3 D(4,1,3,5) -28.0224 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,6) 178.6547 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,7) -167.6732 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) -14.406 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,7) 28.0268 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,8) -178.7059 calculate D2E/DX2 analytically ! ! D9 D(10,9,11,13) 167.6803 calculate D2E/DX2 analytically ! ! D10 D(10,9,11,14) 14.3926 calculate D2E/DX2 analytically ! ! D11 D(12,9,11,13) -27.9916 calculate D2E/DX2 analytically ! ! D12 D(12,9,11,14) 178.7207 calculate D2E/DX2 analytically ! ! D13 D(10,9,12,15) -167.6675 calculate D2E/DX2 analytically ! ! D14 D(10,9,12,16) -14.4158 calculate D2E/DX2 analytically ! ! D15 D(11,9,12,15) 28.0037 calculate D2E/DX2 analytically ! ! D16 D(11,9,12,16) -178.7446 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 76 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440472 0.001148 0.304971 2 1 0 -1.803444 0.001536 1.317871 3 6 0 -1.071492 -1.207002 -0.253558 4 6 0 -1.069205 1.208668 -0.253886 5 1 0 -0.896488 -1.274504 -1.309923 6 1 0 -1.358983 -2.128036 0.218742 7 1 0 -0.894265 1.275084 -1.310364 8 1 0 -1.355577 2.130453 0.217600 9 6 0 1.440256 -0.001172 -0.304815 10 1 0 1.803566 -0.001375 -1.317614 11 6 0 1.069277 -1.208809 0.253504 12 6 0 1.071411 1.207235 0.253798 13 1 0 0.893806 -1.275889 1.309819 14 1 0 1.356174 -2.130144 -0.218572 15 1 0 0.896302 1.274252 1.310200 16 1 0 1.360259 2.128203 -0.217841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075972 0.000000 3 C 1.381205 2.113222 0.000000 4 C 1.381399 2.113456 2.415671 0.000000 5 H 2.128636 3.058783 1.072889 2.703921 0.000000 6 H 2.132488 2.437357 1.074255 3.382446 1.810866 7 H 2.128512 3.058783 2.703516 1.072922 2.549590 8 H 2.132787 2.437923 3.382499 1.074242 3.760030 9 C 2.944561 3.626942 2.786670 2.786342 2.844642 10 H 3.627199 4.467249 3.294194 3.293711 2.985165 11 C 2.786662 3.293985 2.200002 3.267223 2.512539 12 C 2.786902 3.294048 3.267719 2.199996 3.532263 13 H 2.844186 2.984466 2.512228 3.531516 3.173043 14 H 3.554959 4.109489 2.597494 4.126908 2.645307 15 H 2.844607 2.984710 3.531879 2.512744 4.071277 16 H 3.555529 4.109762 4.127745 2.597911 4.226579 6 7 8 9 10 6 H 0.000000 7 H 3.759702 0.000000 8 H 4.258491 1.810839 0.000000 9 C 3.554350 2.844284 3.554354 0.000000 10 H 4.109111 2.984576 4.108742 1.075990 0.000000 11 C 2.596658 3.531417 4.126970 1.381207 2.113170 12 C 4.126994 2.512985 2.596905 1.381428 2.113321 13 H 2.644175 4.070629 4.225616 2.128510 3.058669 14 H 2.750150 4.225170 5.069174 2.132376 2.437152 15 H 4.225299 3.173876 2.645339 2.128583 3.058718 16 H 5.069562 2.646564 2.750524 2.132652 2.437442 11 12 13 14 15 11 C 0.000000 12 C 2.416045 0.000000 13 H 1.072890 2.704187 0.000000 14 H 1.074255 3.382650 1.810943 0.000000 15 H 2.704092 1.072912 2.550142 3.760124 0.000000 16 H 3.382674 1.074271 3.760208 4.258349 1.810911 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440472 0.001148 0.304971 2 1 0 -1.803444 0.001536 1.317871 3 6 0 -1.071492 -1.207002 -0.253558 4 6 0 -1.069205 1.208668 -0.253886 5 1 0 -0.896488 -1.274504 -1.309923 6 1 0 -1.358983 -2.128036 0.218742 7 1 0 -0.894265 1.275084 -1.310364 8 1 0 -1.355577 2.130453 0.217600 9 6 0 1.440256 -0.001172 -0.304815 10 1 0 1.803566 -0.001375 -1.317614 11 6 0 1.069277 -1.208809 0.253504 12 6 0 1.071411 1.207235 0.253798 13 1 0 0.893806 -1.275889 1.309819 14 1 0 1.356174 -2.130144 -0.218572 15 1 0 0.896302 1.274252 1.310200 16 1 0 1.360259 2.128203 -0.217841 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619315 3.6639717 2.3302185 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7244169309 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615185211 A.U. after 11 cycles Convg = 0.5098D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 7.56D-02 1.38D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 4.91D-03 2.79D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 6.12D-05 1.51D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 3.37D-07 1.32D-04. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.41D-09 7.79D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 7.90D-12 5.12D-07. Inverted reduced A of dimension 228 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17053 -11.16987 -11.16962 -11.16937 -11.15290 Alpha occ. eigenvalues -- -11.15287 -1.08958 -1.03946 -0.94006 -0.87943 Alpha occ. eigenvalues -- -0.75813 -0.74721 -0.65314 -0.63692 -0.60335 Alpha occ. eigenvalues -- -0.57885 -0.52962 -0.51245 -0.50424 -0.49623 Alpha occ. eigenvalues -- -0.47970 -0.30273 -0.30055 Alpha virt. eigenvalues -- 0.15806 0.16896 0.28179 0.28800 0.31314 Alpha virt. eigenvalues -- 0.31967 0.32722 0.32983 0.37701 0.38173 Alpha virt. eigenvalues -- 0.38744 0.38749 0.41749 0.53956 0.53996 Alpha virt. eigenvalues -- 0.58239 0.58630 0.87534 0.88086 0.88576 Alpha virt. eigenvalues -- 0.93209 0.98205 0.99649 1.06222 1.07157 Alpha virt. eigenvalues -- 1.07221 1.08346 1.11641 1.13237 1.18320 Alpha virt. eigenvalues -- 1.24298 1.30014 1.30328 1.31632 1.33881 Alpha virt. eigenvalues -- 1.34739 1.38113 1.40395 1.41096 1.43297 Alpha virt. eigenvalues -- 1.46208 1.51056 1.60780 1.64795 1.65644 Alpha virt. eigenvalues -- 1.75791 1.86352 1.97262 2.23382 2.26205 Alpha virt. eigenvalues -- 2.66254 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272802 0.405893 0.441420 0.441233 -0.051637 -0.046108 2 H 0.405893 0.464159 -0.040896 -0.040864 0.002194 -0.002138 3 C 0.441420 -0.040896 5.304195 -0.106116 0.397114 0.389706 4 C 0.441233 -0.040864 -0.106116 5.304056 0.000588 0.003067 5 H -0.051637 0.002194 0.397114 0.000588 0.469635 -0.023619 6 H -0.046108 -0.002138 0.389706 0.003067 -0.023619 0.470936 7 H -0.051686 0.002195 0.000589 0.397099 0.001814 -0.000016 8 H -0.046061 -0.002135 0.003066 0.389689 -0.000016 -0.000058 9 C -0.038460 0.000025 -0.036272 -0.036311 -0.003745 0.000513 10 H 0.000026 0.000003 0.000132 0.000132 0.000266 -0.000007 11 C -0.036314 0.000132 0.096219 -0.016877 -0.011850 -0.006595 12 C -0.036282 0.000131 -0.016858 0.096556 0.000321 0.000124 13 H -0.003746 0.000266 -0.011864 0.000323 0.000524 -0.000248 14 H 0.000513 -0.000007 -0.006571 0.000124 -0.000246 -0.000048 15 H -0.003738 0.000266 0.000322 -0.011854 0.000002 -0.000005 16 H 0.000512 -0.000007 0.000124 -0.006572 -0.000005 0.000000 7 8 9 10 11 12 1 C -0.051686 -0.046061 -0.038460 0.000026 -0.036314 -0.036282 2 H 0.002195 -0.002135 0.000025 0.000003 0.000132 0.000131 3 C 0.000589 0.003066 -0.036272 0.000132 0.096219 -0.016858 4 C 0.397099 0.389689 -0.036311 0.000132 -0.016877 0.096556 5 H 0.001814 -0.000016 -0.003745 0.000266 -0.011850 0.000321 6 H -0.000016 -0.000058 0.000513 -0.000007 -0.006595 0.000124 7 H 0.469746 -0.023623 -0.003745 0.000266 0.000323 -0.011845 8 H -0.023623 0.470918 0.000512 -0.000007 0.000124 -0.006606 9 C -0.003745 0.000512 5.272690 0.405884 0.441393 0.441204 10 H 0.000266 -0.000007 0.405884 0.464229 -0.040911 -0.040897 11 C 0.000323 0.000124 0.441393 -0.040911 5.304313 -0.105978 12 C -0.011845 -0.006606 0.441204 -0.040897 -0.105978 5.304111 13 H 0.000002 -0.000005 -0.051665 0.002195 0.397125 0.000587 14 H -0.000005 0.000000 -0.046124 -0.002140 0.389724 0.003064 15 H 0.000523 -0.000246 -0.051674 0.002195 0.000590 0.397092 16 H -0.000244 -0.000046 -0.046091 -0.002138 0.003063 0.389700 13 14 15 16 1 C -0.003746 0.000513 -0.003738 0.000512 2 H 0.000266 -0.000007 0.000266 -0.000007 3 C -0.011864 -0.006571 0.000322 0.000124 4 C 0.000323 0.000124 -0.011854 -0.006572 5 H 0.000524 -0.000246 0.000002 -0.000005 6 H -0.000248 -0.000048 -0.000005 0.000000 7 H 0.000002 -0.000005 0.000523 -0.000244 8 H -0.000005 0.000000 -0.000246 -0.000046 9 C -0.051665 -0.046124 -0.051674 -0.046091 10 H 0.002195 -0.002140 0.002195 -0.002138 11 C 0.397125 0.389724 0.000590 0.003063 12 C 0.000587 0.003064 0.397092 0.389700 13 H 0.469681 -0.023614 0.001812 -0.000016 14 H -0.023614 0.470945 -0.000016 -0.000058 15 H 0.001812 -0.000016 0.469739 -0.023623 16 H -0.000016 -0.000058 -0.023623 0.470946 Mulliken atomic charges: 1 1 C -0.248366 2 H 0.210784 3 C -0.414311 4 C -0.414272 5 H 0.218661 6 H 0.214496 7 H 0.218608 8 H 0.214496 9 C -0.248134 10 H 0.210772 11 C -0.414482 12 C -0.414425 13 H 0.218643 14 H 0.214461 15 H 0.218615 16 H 0.214456 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037582 3 C 0.018845 4 C 0.018832 9 C -0.037362 11 C 0.018622 12 C 0.018646 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.404099 2 H 0.471057 3 C -0.960780 4 C -0.961015 5 H 0.393021 6 H 0.534330 7 H 0.392897 8 H 0.534505 9 C -0.403986 10 H 0.471031 11 C -0.960857 12 C -0.960999 13 H 0.392841 14 H 0.534513 15 H 0.392856 16 H 0.534682 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.066959 2 H 0.000000 3 C -0.033428 4 C -0.033613 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.067046 10 H 0.000000 11 C -0.033502 12 C -0.033460 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 594.6278 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= -0.0001 Z= -0.0003 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9798 YY= -35.6204 ZZ= -36.6082 XY= 0.0081 XZ= -1.9058 YZ= 0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2437 YY= 3.1157 ZZ= 2.1280 XY= 0.0081 XZ= -1.9058 YZ= 0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0118 YYY= 0.0002 ZZZ= -0.0002 XYY= 0.0045 XXY= 0.0075 XXZ= -0.0038 XZZ= -0.0030 YZZ= -0.0032 YYZ= 0.0011 XYZ= 0.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9008 YYYY= -307.7276 ZZZZ= -87.0921 XXXY= 0.0585 XXXZ= -13.5670 YYYX= 0.0171 YYYZ= 0.0113 ZZZX= -2.5971 ZZZY= 0.0042 XXYY= -116.4210 XXZZ= -78.7475 YYZZ= -68.7591 XXYZ= 0.0042 YYXZ= -4.1303 ZZXY= 0.0039 N-N= 2.277244169309D+02 E-N=-9.937216359722D+02 KE= 2.311159924946D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 64.186 0.016 74.055 -4.843 0.006 46.320 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 0.000055841 0.000072649 -0.000030439 2 1 -0.000000269 0.000009218 0.000007002 3 6 0.010973839 -0.000103186 0.002630141 4 6 0.011024073 0.000013063 0.002625220 5 1 -0.000001401 0.000020273 -0.000009803 6 1 -0.000053691 0.000007567 -0.000017647 7 1 0.000015836 0.000007093 0.000007974 8 1 -0.000049374 -0.000014919 0.000011071 9 6 0.000023800 0.000087387 0.000000031 10 1 0.000004216 0.000000210 -0.000001310 11 6 -0.010948408 0.000009121 -0.002593525 12 6 -0.011036895 -0.000091127 -0.002639866 13 1 0.000013839 -0.000003187 0.000011761 14 1 -0.000003283 -0.000003693 0.000007726 15 1 -0.000003137 0.000006642 0.000000126 16 1 -0.000014987 -0.000017112 -0.000008460 ------------------------------------------------------------------- Cartesian Forces: Max 0.011036895 RMS 0.003263388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003370816 RMS 0.001073438 Search for a saddle point. Step number 1 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04070 0.00495 0.00957 0.01018 0.01188 Eigenvalues --- 0.01603 0.02186 0.02264 0.02539 0.02776 Eigenvalues --- 0.02886 0.03082 0.03644 0.03673 0.03781 Eigenvalues --- 0.04134 0.08749 0.11213 0.11977 0.12372 Eigenvalues --- 0.12429 0.12449 0.13200 0.13207 0.15952 Eigenvalues --- 0.15962 0.17935 0.21639 0.32389 0.36062 Eigenvalues --- 0.36465 0.36991 0.37129 0.38097 0.38809 Eigenvalues --- 0.39050 0.39457 0.39943 0.40523 0.49157 Eigenvalues --- 0.52007 0.525111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R17 R11 R19 R13 R22 1 0.37558 -0.37544 0.20825 -0.20813 -0.20790 R25 D8 D12 D4 D16 1 0.20784 0.16539 0.16527 0.16525 0.16523 RFO step: Lambda0=2.581381688D-09 Lambda=-5.14718519D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.439 Iteration 1 RMS(Cart)= 0.01605254 RMS(Int)= 0.00014975 Iteration 2 RMS(Cart)= 0.00010920 RMS(Int)= 0.00010834 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03329 0.00001 0.00000 -0.00005 -0.00005 2.03324 R2 2.61010 0.00122 0.00000 0.00417 0.00413 2.61423 R3 2.61047 0.00117 0.00000 0.00400 0.00397 2.61444 R4 5.26603 -0.00166 0.00000 -0.06212 -0.06212 5.20390 R5 5.26648 -0.00169 0.00000 -0.06227 -0.06228 5.20420 R6 5.37473 -0.00032 0.00000 -0.03564 -0.03556 5.33917 R7 5.37553 -0.00033 0.00000 -0.03592 -0.03585 5.33968 R8 2.02747 0.00072 0.00000 0.00123 0.00122 2.02869 R9 2.03005 0.00061 0.00000 0.00146 0.00146 2.03150 R10 5.26604 -0.00163 0.00000 -0.06212 -0.06213 5.20392 R11 4.15740 -0.00335 0.00000 -0.10004 -0.10012 4.05728 R12 4.74742 -0.00129 0.00000 -0.06435 -0.06438 4.68305 R13 4.90855 -0.00116 0.00000 -0.07460 -0.07460 4.83395 R14 2.02753 0.00073 0.00000 0.00120 0.00120 2.02873 R15 2.03002 0.00061 0.00000 0.00147 0.00147 2.03149 R16 5.26542 -0.00165 0.00000 -0.06184 -0.06184 5.20358 R17 4.15739 -0.00337 0.00000 -0.09998 -0.10006 4.05733 R18 4.74840 -0.00132 0.00000 -0.06471 -0.06474 4.68366 R19 4.90934 -0.00118 0.00000 -0.07488 -0.07488 4.83446 R20 5.37559 -0.00033 0.00000 -0.03593 -0.03586 5.33974 R21 4.74801 -0.00130 0.00000 -0.06455 -0.06458 4.68343 R22 4.90697 -0.00111 0.00000 -0.07395 -0.07395 4.83302 R23 5.37492 -0.00031 0.00000 -0.03569 -0.03561 5.33930 R24 4.74885 -0.00135 0.00000 -0.06493 -0.06495 4.68390 R25 4.90744 -0.00111 0.00000 -0.07407 -0.07406 4.83338 R26 2.03333 0.00000 0.00000 -0.00006 -0.00006 2.03326 R27 2.61010 0.00122 0.00000 0.00416 0.00413 2.61423 R28 2.61052 0.00113 0.00000 0.00397 0.00394 2.61446 R29 2.02747 0.00072 0.00000 0.00122 0.00122 2.02869 R30 2.03005 0.00064 0.00000 0.00146 0.00146 2.03151 R31 2.02751 0.00072 0.00000 0.00121 0.00121 2.02872 R32 2.03008 0.00063 0.00000 0.00145 0.00145 2.03153 A1 2.06134 -0.00003 0.00000 0.00033 0.00028 2.06162 A2 2.06144 -0.00005 0.00000 0.00030 0.00024 2.06168 A3 2.12847 -0.00002 0.00000 -0.00622 -0.00636 2.12211 A4 2.09066 -0.00038 0.00000 -0.00437 -0.00462 2.08604 A5 2.09517 -0.00053 0.00000 -0.00563 -0.00583 2.08933 A6 2.00710 0.00005 0.00000 -0.00570 -0.00593 2.00117 A7 2.09012 -0.00034 0.00000 -0.00416 -0.00440 2.08572 A8 2.09539 -0.00058 0.00000 -0.00573 -0.00593 2.08947 A9 2.00702 0.00005 0.00000 -0.00568 -0.00591 2.00111 A10 2.06123 -0.00002 0.00000 0.00039 0.00033 2.06156 A11 2.06116 -0.00001 0.00000 0.00043 0.00037 2.06152 A12 2.12899 -0.00007 0.00000 -0.00644 -0.00658 2.12241 A13 2.09044 -0.00036 0.00000 -0.00430 -0.00454 2.08590 A14 2.09498 -0.00053 0.00000 -0.00555 -0.00575 2.08923 A15 2.00723 0.00003 0.00000 -0.00577 -0.00599 2.00124 A16 2.09021 -0.00034 0.00000 -0.00419 -0.00444 2.08577 A17 2.09508 -0.00056 0.00000 -0.00560 -0.00580 2.08929 A18 2.00712 0.00004 0.00000 -0.00573 -0.00595 2.00117 D1 2.92651 -0.00104 0.00000 -0.01838 -0.01831 2.90820 D2 0.25052 0.00105 0.00000 0.02123 0.02116 0.27168 D3 -0.48908 -0.00147 0.00000 -0.04176 -0.04165 -0.53073 D4 3.11811 0.00063 0.00000 -0.00215 -0.00217 3.11594 D5 -2.92645 0.00105 0.00000 0.01830 0.01824 -2.90821 D6 -0.25143 -0.00103 0.00000 -0.02087 -0.02080 -0.27223 D7 0.48916 0.00148 0.00000 0.04168 0.04157 0.53073 D8 -3.11901 -0.00061 0.00000 0.00250 0.00253 -3.11648 D9 2.92657 -0.00104 0.00000 -0.01836 -0.01829 2.90828 D10 0.25120 0.00104 0.00000 0.02098 0.02090 0.27210 D11 -0.48855 -0.00147 0.00000 -0.04194 -0.04183 -0.53038 D12 3.11927 0.00061 0.00000 -0.00261 -0.00264 3.11663 D13 -2.92635 0.00105 0.00000 0.01826 0.01820 -2.90815 D14 -0.25160 -0.00104 0.00000 -0.02079 -0.02072 -0.27232 D15 0.48876 0.00148 0.00000 0.04186 0.04175 0.53050 D16 -3.11968 -0.00061 0.00000 0.00281 0.00283 -3.11685 Item Value Threshold Converged? Maximum Force 0.003371 0.000450 NO RMS Force 0.001073 0.000300 NO Maximum Displacement 0.049242 0.001800 NO RMS Displacement 0.016064 0.001200 NO Predicted change in Energy=-1.994945D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429855 0.001161 0.305730 2 1 0 -1.795210 0.001525 1.317746 3 6 0 -1.045434 -1.206744 -0.248311 4 6 0 -1.043271 1.208398 -0.248534 5 1 0 -0.884651 -1.275574 -1.307503 6 1 0 -1.343396 -2.126960 0.220839 7 1 0 -0.882442 1.276455 -1.307791 8 1 0 -1.339954 2.129283 0.220095 9 6 0 1.429791 -0.001193 -0.305651 10 1 0 1.795334 -0.001466 -1.317610 11 6 0 1.043359 -1.208491 0.248314 12 6 0 1.045467 1.206861 0.248436 13 1 0 0.882227 -1.276913 1.307479 14 1 0 1.340337 -2.129125 -0.220645 15 1 0 0.884599 1.275395 1.307650 16 1 0 1.344224 2.127039 -0.220314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075946 0.000000 3 C 1.383393 2.115328 0.000000 4 C 1.383501 2.115464 2.415143 0.000000 5 H 2.128337 3.058109 1.073535 2.704938 0.000000 6 H 2.131568 2.436758 1.075025 3.381567 1.808627 7 H 2.128259 3.058110 2.704689 1.073556 2.552030 8 H 2.131741 2.437098 3.381601 1.075018 3.759509 9 C 2.924272 3.610548 2.753794 2.753617 2.825668 10 H 3.610690 4.453888 3.265893 3.265634 2.967453 11 C 2.753787 3.265777 2.147021 3.231444 2.478365 12 C 2.753945 3.265839 3.231736 2.147046 3.508388 13 H 2.825368 2.967016 2.478162 3.507918 3.155946 14 H 3.533999 4.091207 2.558018 4.101392 2.619233 15 H 2.825636 2.967192 3.508142 2.478484 4.059152 16 H 3.534345 4.091392 4.101873 2.558286 4.210420 6 7 8 9 10 6 H 0.000000 7 H 3.759311 0.000000 8 H 4.256244 1.808610 0.000000 9 C 3.533644 2.825437 3.533671 0.000000 10 H 4.090987 2.967097 4.090802 1.075957 0.000000 11 C 2.557526 3.507867 4.101428 1.383392 2.115300 12 C 4.101438 2.478613 2.557714 1.383515 2.115385 13 H 2.618543 4.058742 4.209830 2.128256 3.058042 14 H 2.719804 4.209585 5.050965 2.131506 2.436655 15 H 4.209649 3.156417 2.619263 2.128298 3.058071 16 H 5.051180 2.619951 2.720070 2.131661 2.436820 11 12 13 14 15 11 C 0.000000 12 C 2.415353 0.000000 13 H 1.073534 2.705061 0.000000 14 H 1.075028 3.381684 1.808672 0.000000 15 H 2.705011 1.073550 2.552310 3.759540 0.000000 16 H 3.381699 1.075039 3.759585 4.256165 1.808653 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431620 0.000841 -0.297510 2 1 0 1.802785 0.001108 -1.307409 3 6 0 1.043747 -1.206969 0.254327 4 6 0 1.042130 1.208173 0.254508 5 1 0 0.876863 -1.275748 1.312578 6 1 0 1.344191 -2.127259 -0.213091 7 1 0 0.875232 1.276281 1.312823 8 1 0 1.341711 2.128984 -0.212420 9 6 0 -1.431494 -0.000857 0.297425 10 1 0 -1.802847 -0.001032 1.307267 11 6 0 -1.042158 -1.208249 -0.254295 12 6 0 -1.043717 1.207104 -0.254459 13 1 0 -0.874957 -1.276722 -1.312516 14 1 0 -1.342035 -2.128809 0.212961 15 1 0 -0.876749 1.275587 -1.312731 16 1 0 -1.344955 2.127355 0.212556 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5689617 3.7682008 2.3709937 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8591508309 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.617168287 A.U. after 12 cycles Convg = 0.5865D-08 -V/T = 2.0021 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 0.000262544 0.000043610 0.000009083 2 1 0.000012356 0.000005708 0.000012512 3 6 0.007902403 -0.000083427 0.001874399 4 6 0.007927524 0.000027542 0.001868413 5 1 0.000200818 0.000024040 0.000232760 6 1 0.000254202 0.000126114 -0.000053573 7 1 0.000210614 -0.000008170 0.000244685 8 1 0.000258185 -0.000131021 -0.000035596 9 6 -0.000215398 0.000050877 -0.000026711 10 1 -0.000009191 0.000000296 -0.000009084 11 6 -0.007887267 -0.000016404 -0.001853297 12 6 -0.007934675 -0.000028873 -0.001878250 13 1 -0.000191395 0.000010072 -0.000230753 14 1 -0.000289373 0.000121777 0.000047368 15 1 -0.000203401 -0.000008221 -0.000239778 16 1 -0.000297946 -0.000133921 0.000037820 ------------------------------------------------------------------- Cartesian Forces: Max 0.007934675 RMS 0.002351082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002398402 RMS 0.000765010 Search for a saddle point. Step number 2 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.04069 0.00537 0.00957 0.01018 0.01188 Eigenvalues --- 0.01602 0.02185 0.02264 0.02538 0.02775 Eigenvalues --- 0.02886 0.03082 0.03644 0.03672 0.03781 Eigenvalues --- 0.04136 0.08747 0.11211 0.11972 0.12370 Eigenvalues --- 0.12426 0.12447 0.13198 0.13202 0.15950 Eigenvalues --- 0.15960 0.17934 0.21641 0.32386 0.36059 Eigenvalues --- 0.36461 0.36990 0.37125 0.38095 0.38809 Eigenvalues --- 0.39050 0.39456 0.39940 0.40522 0.49156 Eigenvalues --- 0.52028 0.525091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R17 R11 R19 R13 R22 1 0.37646 -0.37637 0.20779 -0.20772 -0.20749 R25 D8 D12 D4 D16 1 0.20737 0.16447 0.16435 0.16433 0.16432 RFO step: Lambda0=3.913796925D-10 Lambda=-3.34507516D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.498 Iteration 1 RMS(Cart)= 0.01660448 RMS(Int)= 0.00012985 Iteration 2 RMS(Cart)= 0.00009757 RMS(Int)= 0.00008607 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03324 0.00001 0.00000 -0.00006 -0.00006 2.03318 R2 2.61423 0.00081 0.00000 0.00391 0.00388 2.61811 R3 2.61444 0.00078 0.00000 0.00381 0.00377 2.61821 R4 5.20390 -0.00119 0.00000 -0.06083 -0.06084 5.14307 R5 5.20420 -0.00121 0.00000 -0.06096 -0.06097 5.14323 R6 5.33917 -0.00032 0.00000 -0.03815 -0.03808 5.30109 R7 5.33968 -0.00033 0.00000 -0.03840 -0.03832 5.30136 R8 2.02869 0.00041 0.00000 0.00079 0.00079 2.02947 R9 2.03150 0.00036 0.00000 0.00101 0.00101 2.03251 R10 5.20392 -0.00117 0.00000 -0.06085 -0.06085 5.14307 R11 4.05728 -0.00239 0.00000 -0.09801 -0.09809 3.95920 R12 4.68305 -0.00103 0.00000 -0.06608 -0.06611 4.61694 R13 4.83395 -0.00102 0.00000 -0.07712 -0.07711 4.75684 R14 2.02873 0.00041 0.00000 0.00078 0.00077 2.02950 R15 2.03149 0.00036 0.00000 0.00101 0.00101 2.03250 R16 5.20358 -0.00118 0.00000 -0.06065 -0.06066 5.14293 R17 4.05733 -0.00240 0.00000 -0.09800 -0.09808 3.95925 R18 4.68366 -0.00105 0.00000 -0.06638 -0.06641 4.61725 R19 4.83446 -0.00104 0.00000 -0.07735 -0.07735 4.75711 R20 5.33974 -0.00033 0.00000 -0.03841 -0.03834 5.30140 R21 4.68343 -0.00104 0.00000 -0.06626 -0.06629 4.61715 R22 4.83302 -0.00099 0.00000 -0.07664 -0.07664 4.75639 R23 5.33930 -0.00032 0.00000 -0.03822 -0.03815 5.30115 R24 4.68390 -0.00107 0.00000 -0.06652 -0.06655 4.61735 R25 4.83338 -0.00099 0.00000 -0.07677 -0.07677 4.75661 R26 2.03326 0.00001 0.00000 -0.00007 -0.00007 2.03319 R27 2.61423 0.00081 0.00000 0.00391 0.00388 2.61811 R28 2.61446 0.00076 0.00000 0.00379 0.00376 2.61822 R29 2.02869 0.00041 0.00000 0.00079 0.00079 2.02947 R30 2.03151 0.00037 0.00000 0.00101 0.00101 2.03251 R31 2.02872 0.00041 0.00000 0.00078 0.00078 2.02949 R32 2.03153 0.00037 0.00000 0.00100 0.00100 2.03253 A1 2.06162 -0.00001 0.00000 0.00045 0.00039 2.06201 A2 2.06168 -0.00001 0.00000 0.00042 0.00037 2.06205 A3 2.12211 -0.00007 0.00000 -0.00688 -0.00701 2.11510 A4 2.08604 -0.00025 0.00000 -0.00429 -0.00448 2.08156 A5 2.08933 -0.00034 0.00000 -0.00489 -0.00503 2.08430 A6 2.00117 -0.00003 0.00000 -0.00559 -0.00576 1.99540 A7 2.08572 -0.00022 0.00000 -0.00414 -0.00432 2.08139 A8 2.08947 -0.00036 0.00000 -0.00495 -0.00509 2.08438 A9 2.00111 -0.00002 0.00000 -0.00557 -0.00574 1.99538 A10 2.06156 0.00000 0.00000 0.00048 0.00043 2.06199 A11 2.06152 0.00001 0.00000 0.00051 0.00045 2.06197 A12 2.12241 -0.00010 0.00000 -0.00703 -0.00716 2.11525 A13 2.08590 -0.00023 0.00000 -0.00423 -0.00442 2.08149 A14 2.08923 -0.00034 0.00000 -0.00483 -0.00497 2.08426 A15 2.00124 -0.00004 0.00000 -0.00563 -0.00580 1.99544 A16 2.08577 -0.00022 0.00000 -0.00416 -0.00435 2.08142 A17 2.08929 -0.00036 0.00000 -0.00486 -0.00500 2.08429 A18 2.00117 -0.00003 0.00000 -0.00560 -0.00576 1.99541 D1 2.90820 -0.00067 0.00000 -0.01572 -0.01566 2.89254 D2 0.27168 0.00069 0.00000 0.01840 0.01833 0.29002 D3 -0.53073 -0.00100 0.00000 -0.03863 -0.03853 -0.56926 D4 3.11594 0.00035 0.00000 -0.00452 -0.00453 3.11141 D5 -2.90821 0.00068 0.00000 0.01568 0.01563 -2.89258 D6 -0.27223 -0.00068 0.00000 -0.01813 -0.01807 -0.29030 D7 0.53073 0.00101 0.00000 0.03859 0.03849 0.56922 D8 -3.11648 -0.00034 0.00000 0.00478 0.00480 -3.11168 D9 2.90828 -0.00067 0.00000 -0.01573 -0.01567 2.89261 D10 0.27210 0.00068 0.00000 0.01820 0.01813 0.29024 D11 -0.53038 -0.00100 0.00000 -0.03879 -0.03869 -0.56907 D12 3.11663 0.00034 0.00000 -0.00487 -0.00488 3.11175 D13 -2.90815 0.00068 0.00000 0.01565 0.01560 -2.89255 D14 -0.27232 -0.00068 0.00000 -0.01807 -0.01801 -0.29033 D15 0.53050 0.00101 0.00000 0.03872 0.03862 0.56912 D16 -3.11685 -0.00034 0.00000 0.00499 0.00501 -3.11184 Item Value Threshold Converged? Maximum Force 0.002398 0.000450 NO RMS Force 0.000765 0.000300 NO Maximum Displacement 0.048174 0.001800 NO RMS Displacement 0.016623 0.001200 NO Predicted change in Energy=-1.401770D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.419519 0.001168 0.306624 2 1 0 -1.786901 0.001519 1.317872 3 6 0 -1.019942 -1.206144 -0.243097 4 6 0 -1.017858 1.207778 -0.243253 5 1 0 -0.871476 -1.276210 -1.304427 6 1 0 -1.325510 -2.125918 0.223239 7 1 0 -0.869283 1.277292 -1.304617 8 1 0 -1.322021 2.128170 0.222772 9 6 0 1.419561 -0.001208 -0.306590 10 1 0 1.787025 -0.001527 -1.317814 11 6 0 1.017967 -1.207842 0.243147 12 6 0 1.020044 1.206182 0.243150 13 1 0 0.869257 -1.277529 1.304467 14 1 0 1.322264 -2.128113 -0.223045 15 1 0 0.871520 1.276093 1.304491 16 1 0 1.325996 2.125939 -0.222986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075915 0.000000 3 C 1.385445 2.117381 0.000000 4 C 1.385498 2.117452 2.413923 0.000000 5 H 2.127799 3.057294 1.073952 2.705127 0.000000 6 H 2.130795 2.436615 1.075558 3.380206 1.806077 7 H 2.127757 3.057298 2.704991 1.073965 2.553502 8 H 2.130885 2.436801 3.380227 1.075554 3.758341 9 C 2.904550 3.594480 2.721594 2.721520 2.805381 10 H 3.594541 4.440698 3.238083 3.237972 2.948326 11 C 2.721594 3.238036 2.095116 3.196309 2.443288 12 C 2.721682 3.238083 3.196450 2.095145 3.483549 13 H 2.805218 2.948104 2.443178 3.483302 3.136316 14 H 3.511661 4.071446 2.517212 4.074892 2.589908 15 H 2.805357 2.948206 3.483412 2.443343 4.044594 16 H 3.511835 4.071552 4.075121 2.517356 4.192018 6 7 8 9 10 6 H 0.000000 7 H 3.758234 0.000000 8 H 4.254089 1.806069 0.000000 9 C 3.511485 2.805250 3.511516 0.000000 10 H 4.071333 2.948138 4.071262 1.075920 0.000000 11 C 2.516972 3.483271 4.074915 1.385443 2.117367 12 C 4.074912 2.443398 2.517091 1.385503 2.117410 13 H 2.589560 4.044372 4.191724 2.127753 3.057260 14 H 2.685123 4.191593 5.030600 2.130767 2.436573 15 H 4.191626 3.136533 2.589937 2.127776 3.057277 16 H 5.030695 2.590246 2.685274 2.130845 2.436659 11 12 13 14 15 11 C 0.000000 12 C 2.414024 0.000000 13 H 1.073951 2.705171 0.000000 14 H 1.075560 3.380265 1.806101 0.000000 15 H 2.705149 1.073961 2.553623 3.758345 0.000000 16 H 3.380275 1.075567 3.758367 4.254054 1.806094 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.423124 0.000536 -0.289693 2 1 0 1.802528 0.000695 -1.296492 3 6 0 1.016482 -1.206583 0.255253 4 6 0 1.015484 1.207341 0.255335 5 1 0 0.855351 -1.276554 1.314740 6 1 0 1.327170 -2.126506 -0.207391 7 1 0 0.854306 1.276948 1.314852 8 1 0 1.325592 2.127583 -0.207052 9 6 0 -1.423061 -0.000546 0.289653 10 1 0 -1.802547 -0.000673 1.296427 11 6 0 -1.015491 -1.207375 -0.255236 12 6 0 -1.016479 1.206649 -0.255313 13 1 0 -0.854177 -1.277156 -1.314708 14 1 0 -1.325735 -2.127496 0.207316 15 1 0 -0.855289 1.276467 -1.314810 16 1 0 -1.327548 2.126557 0.207127 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5779923 3.8752723 2.4123860 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0429452589 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.618535858 A.U. after 10 cycles Convg = 0.9066D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081189 0.000024170 0.000166207 2 1 0.000011568 0.000003327 0.000015747 3 6 0.004898761 -0.000210583 0.001061910 4 6 0.004909333 0.000178003 0.001055863 5 1 0.000193787 0.000007912 0.000260023 6 1 0.000284863 0.000145943 -0.000065662 7 1 0.000197739 0.000000165 0.000267443 8 1 0.000287438 -0.000148713 -0.000055550 9 6 -0.000057436 0.000027545 -0.000176002 10 1 -0.000009440 0.000000356 -0.000014062 11 6 -0.004892330 -0.000176002 -0.001050805 12 6 -0.004912780 0.000153554 -0.001062126 13 1 -0.000187902 0.000000355 -0.000258796 14 1 -0.000302807 0.000145000 0.000062654 15 1 -0.000194348 0.000000439 -0.000264811 16 1 -0.000307635 -0.000151469 0.000057967 ------------------------------------------------------------------- Cartesian Forces: Max 0.004912780 RMS 0.001455763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001490660 RMS 0.000479309 Search for a saddle point. Step number 3 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.04068 0.00634 0.00957 0.01018 0.01188 Eigenvalues --- 0.01600 0.02185 0.02264 0.02537 0.02775 Eigenvalues --- 0.02884 0.03081 0.03644 0.03669 0.03780 Eigenvalues --- 0.04137 0.08742 0.11204 0.11960 0.12367 Eigenvalues --- 0.12418 0.12442 0.13186 0.13194 0.15944 Eigenvalues --- 0.15954 0.17932 0.21645 0.32381 0.36054 Eigenvalues --- 0.36451 0.36990 0.37114 0.38090 0.38808 Eigenvalues --- 0.39050 0.39454 0.39934 0.40520 0.49152 Eigenvalues --- 0.52071 0.525011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R17 R11 R19 R13 R22 1 0.37729 -0.37726 0.20736 -0.20734 -0.20711 R25 D8 D12 D16 D4 1 0.20694 0.16361 0.16350 0.16347 0.16347 RFO step: Lambda0=3.697705336D-12 Lambda=-1.49310148D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.702 Iteration 1 RMS(Cart)= 0.01691334 RMS(Int)= 0.00012859 Iteration 2 RMS(Cart)= 0.00009927 RMS(Int)= 0.00007938 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03318 0.00001 0.00000 -0.00008 -0.00008 2.03311 R2 2.61811 0.00061 0.00000 0.00434 0.00430 2.62242 R3 2.61821 0.00059 0.00000 0.00427 0.00423 2.62244 R4 5.14307 -0.00068 0.00000 -0.05929 -0.05930 5.08377 R5 5.14323 -0.00069 0.00000 -0.05941 -0.05941 5.08382 R6 5.30109 -0.00021 0.00000 -0.03851 -0.03843 5.26266 R7 5.30136 -0.00022 0.00000 -0.03870 -0.03862 5.26273 R8 2.02947 0.00018 0.00000 0.00048 0.00047 2.02994 R9 2.03251 0.00018 0.00000 0.00068 0.00068 2.03319 R10 5.14307 -0.00067 0.00000 -0.05930 -0.05930 5.08377 R11 3.95920 -0.00149 0.00000 -0.09718 -0.09727 3.86193 R12 4.61694 -0.00068 0.00000 -0.06699 -0.06702 4.54991 R13 4.75684 -0.00073 0.00000 -0.07864 -0.07863 4.67821 R14 2.02950 0.00018 0.00000 0.00046 0.00045 2.02995 R15 2.03250 0.00018 0.00000 0.00069 0.00068 2.03319 R16 5.14293 -0.00068 0.00000 -0.05919 -0.05919 5.08373 R17 3.95925 -0.00149 0.00000 -0.09721 -0.09730 3.86195 R18 4.61725 -0.00069 0.00000 -0.06722 -0.06725 4.55000 R19 4.75711 -0.00074 0.00000 -0.07883 -0.07883 4.67828 R20 5.30140 -0.00022 0.00000 -0.03873 -0.03865 5.26275 R21 4.61715 -0.00069 0.00000 -0.06714 -0.06717 4.54997 R22 4.75639 -0.00071 0.00000 -0.07830 -0.07830 4.67809 R23 5.30115 -0.00021 0.00000 -0.03857 -0.03849 5.26267 R24 4.61735 -0.00070 0.00000 -0.06730 -0.06733 4.55002 R25 4.75661 -0.00071 0.00000 -0.07845 -0.07845 4.67816 R26 2.03319 0.00001 0.00000 -0.00008 -0.00008 2.03311 R27 2.61811 0.00061 0.00000 0.00434 0.00431 2.62241 R28 2.61822 0.00059 0.00000 0.00426 0.00422 2.62245 R29 2.02947 0.00018 0.00000 0.00048 0.00047 2.02994 R30 2.03251 0.00018 0.00000 0.00068 0.00068 2.03319 R31 2.02949 0.00018 0.00000 0.00047 0.00046 2.02995 R32 2.03253 0.00018 0.00000 0.00067 0.00067 2.03320 A1 2.06201 0.00002 0.00000 0.00057 0.00051 2.06253 A2 2.06205 0.00001 0.00000 0.00055 0.00049 2.06254 A3 2.11510 -0.00009 0.00000 -0.00774 -0.00788 2.10723 A4 2.08156 -0.00014 0.00000 -0.00437 -0.00454 2.07702 A5 2.08430 -0.00020 0.00000 -0.00462 -0.00474 2.07956 A6 1.99540 -0.00004 0.00000 -0.00570 -0.00584 1.98956 A7 2.08139 -0.00013 0.00000 -0.00426 -0.00442 2.07697 A8 2.08438 -0.00021 0.00000 -0.00467 -0.00479 2.07959 A9 1.99538 -0.00004 0.00000 -0.00568 -0.00582 1.98955 A10 2.06199 0.00002 0.00000 0.00059 0.00053 2.06252 A11 2.06197 0.00002 0.00000 0.00061 0.00055 2.06252 A12 2.11525 -0.00010 0.00000 -0.00784 -0.00798 2.10727 A13 2.08149 -0.00013 0.00000 -0.00432 -0.00449 2.07700 A14 2.08426 -0.00019 0.00000 -0.00459 -0.00471 2.07955 A15 1.99544 -0.00005 0.00000 -0.00573 -0.00587 1.98957 A16 2.08142 -0.00013 0.00000 -0.00428 -0.00444 2.07698 A17 2.08429 -0.00020 0.00000 -0.00461 -0.00473 2.07956 A18 1.99541 -0.00005 0.00000 -0.00570 -0.00584 1.98957 D1 2.89254 -0.00038 0.00000 -0.01448 -0.01442 2.87811 D2 0.29002 0.00040 0.00000 0.01714 0.01708 0.30710 D3 -0.56926 -0.00058 0.00000 -0.03770 -0.03759 -0.60685 D4 3.11141 0.00021 0.00000 -0.00608 -0.00609 3.10532 D5 -2.89258 0.00038 0.00000 0.01449 0.01444 -2.87814 D6 -0.29030 -0.00040 0.00000 -0.01694 -0.01688 -0.30719 D7 0.56922 0.00058 0.00000 0.03771 0.03760 0.60683 D8 -3.11168 -0.00020 0.00000 0.00627 0.00628 -3.10540 D9 2.89261 -0.00038 0.00000 -0.01451 -0.01446 2.87815 D10 0.29024 0.00040 0.00000 0.01699 0.01693 0.30717 D11 -0.56907 -0.00058 0.00000 -0.03783 -0.03773 -0.60679 D12 3.11175 0.00020 0.00000 -0.00632 -0.00633 3.10541 D13 -2.89255 0.00039 0.00000 0.01447 0.01441 -2.87814 D14 -0.29033 -0.00040 0.00000 -0.01692 -0.01686 -0.30719 D15 0.56912 0.00058 0.00000 0.03778 0.03768 0.60680 D16 -3.11184 -0.00020 0.00000 0.00640 0.00641 -3.10543 Item Value Threshold Converged? Maximum Force 0.001491 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.047703 0.001800 NO RMS Displacement 0.016936 0.001200 NO Predicted change in Energy=-7.474430D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409814 0.001172 0.307642 2 1 0 -1.779051 0.001523 1.318171 3 6 0 -0.994699 -1.205434 -0.237845 4 6 0 -0.992659 1.207038 -0.237964 5 1 0 -0.857726 -1.276767 -1.300886 6 1 0 -1.306256 -2.124975 0.225810 7 1 0 -0.855557 1.277981 -1.301019 8 1 0 -1.302710 2.127163 0.225539 9 6 0 1.409928 -0.001215 -0.307639 10 1 0 1.779180 -0.001562 -1.318163 11 6 0 0.992791 -1.207085 0.237931 12 6 0 0.994834 1.205414 0.237853 13 1 0 0.855661 -1.278077 1.300975 14 1 0 1.302875 -2.127175 -0.225624 15 1 0 0.857839 1.276699 1.300898 16 1 0 1.306488 2.124953 -0.225747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075874 0.000000 3 C 1.387723 2.119702 0.000000 4 C 1.387738 2.119725 2.412473 0.000000 5 H 2.127274 3.056522 1.074201 2.705050 0.000000 6 H 2.130240 2.436961 1.075918 3.378718 1.803175 7 H 2.127260 3.056525 2.705005 1.074205 2.554749 8 H 2.130269 2.437025 3.378727 1.075916 3.756956 9 C 2.886092 3.579505 2.690213 2.690197 2.784929 10 H 3.579516 4.428462 3.211043 3.211018 2.929116 11 C 2.690215 3.211037 2.043644 3.161720 2.407743 12 C 2.690242 3.211056 3.161758 2.043657 3.458456 13 H 2.784882 2.929058 2.407711 3.458384 3.115345 14 H 3.488971 4.051287 2.475601 4.048037 2.558823 15 H 2.784919 2.929089 3.458411 2.407757 4.028974 16 H 3.489018 4.051320 4.048097 2.475641 4.172702 6 7 8 9 10 6 H 0.000000 7 H 3.756921 0.000000 8 H 4.252139 1.803173 0.000000 9 C 3.488923 2.784883 3.488936 0.000000 10 H 4.051253 2.929056 4.051238 1.075875 0.000000 11 C 2.475537 3.458369 4.048047 1.387722 2.119698 12 C 4.048043 2.407768 2.475577 1.387739 2.119712 13 H 2.558730 4.028905 4.172623 2.127258 3.056511 14 H 2.647897 4.172577 5.009192 2.130233 2.436953 15 H 4.172590 3.115398 2.558839 2.127266 3.056518 16 H 5.009214 2.558909 2.647938 2.130257 2.436981 11 12 13 14 15 11 C 0.000000 12 C 2.412499 0.000000 13 H 1.074201 2.705055 0.000000 14 H 1.075919 3.378735 1.803183 0.000000 15 H 2.705050 1.074204 2.554777 3.756952 0.000000 16 H 3.378739 1.075921 3.756959 4.252130 1.803183 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.415346 0.000208 -0.281434 2 1 0 1.803270 0.000265 -1.284937 3 6 0 0.989348 -1.206091 0.256287 4 6 0 0.988972 1.206381 0.256309 5 1 0 0.832625 -1.277290 1.316606 6 1 0 1.308819 -2.125865 -0.201484 7 1 0 0.832218 1.277460 1.316636 8 1 0 1.308204 2.126275 -0.201384 9 6 0 -1.415328 -0.000211 0.281423 10 1 0 -1.803266 -0.000266 1.284922 11 6 0 -0.988973 -1.206389 -0.256283 12 6 0 -0.989351 1.206110 -0.256304 13 1 0 -0.832191 -1.277516 -1.316598 14 1 0 -1.308239 -2.126248 0.201461 15 1 0 -0.832606 1.277261 -1.316625 16 1 0 -1.308919 2.125882 0.201411 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5878023 3.9848396 2.4538858 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2495414745 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619242872 A.U. after 10 cycles Convg = 0.7798D-08 -V/T = 2.0018 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 -0.000184047 0.000008169 0.000248080 2 1 0.000002743 0.000001274 0.000012621 3 6 0.001696348 -0.000294343 0.000233896 4 6 0.001699226 0.000282579 0.000230461 5 1 0.000035763 -0.000013982 0.000125369 6 1 0.000105452 0.000088513 -0.000057701 7 1 0.000036330 0.000016574 0.000128254 8 1 0.000106030 -0.000089225 -0.000054210 9 6 0.000190839 0.000009123 -0.000251570 10 1 -0.000001879 0.000000237 -0.000012175 11 6 -0.001695537 -0.000284224 -0.000230094 12 6 -0.001699921 0.000277279 -0.000233161 13 1 -0.000033842 -0.000016629 -0.000125103 14 1 -0.000110362 0.000088498 0.000056943 15 1 -0.000035477 0.000016752 -0.000127333 16 1 -0.000111666 -0.000090596 0.000055723 ------------------------------------------------------------------- Cartesian Forces: Max 0.001699921 RMS 0.000508796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000535009 RMS 0.000182613 Search for a saddle point. Step number 4 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.04065 0.00750 0.00957 0.01018 0.01188 Eigenvalues --- 0.01598 0.02184 0.02264 0.02536 0.02773 Eigenvalues --- 0.02882 0.03080 0.03644 0.03665 0.03778 Eigenvalues --- 0.04137 0.08734 0.11192 0.11942 0.12362 Eigenvalues --- 0.12404 0.12435 0.13161 0.13186 0.15934 Eigenvalues --- 0.15945 0.17928 0.21645 0.32371 0.36046 Eigenvalues --- 0.36436 0.36993 0.37096 0.38083 0.38806 Eigenvalues --- 0.39050 0.39450 0.39924 0.40516 0.49144 Eigenvalues --- 0.52119 0.524881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R17 R11 R19 R13 R22 1 0.37813 -0.37813 0.20695 -0.20695 -0.20671 R25 D8 D12 D16 D4 1 0.20653 0.16276 0.16264 0.16262 0.16261 RFO step: Lambda0=3.897281803D-12 Lambda=-1.70755826D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00813974 RMS(Int)= 0.00003425 Iteration 2 RMS(Cart)= 0.00002664 RMS(Int)= 0.00002126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 0.00001 0.00000 -0.00005 -0.00005 2.03306 R2 2.62242 0.00040 0.00000 0.00279 0.00278 2.62520 R3 2.62244 0.00039 0.00000 0.00276 0.00275 2.62520 R4 5.08377 -0.00017 0.00000 -0.02803 -0.02803 5.05574 R5 5.08382 -0.00018 0.00000 -0.02808 -0.02808 5.05574 R6 5.26266 -0.00003 0.00000 -0.01730 -0.01728 5.24538 R7 5.26273 -0.00004 0.00000 -0.01738 -0.01735 5.24538 R8 2.02994 0.00001 0.00000 0.00008 0.00008 2.03003 R9 2.03319 0.00003 0.00000 0.00017 0.00017 2.03336 R10 5.08377 -0.00017 0.00000 -0.02803 -0.02803 5.05573 R11 3.86193 -0.00053 0.00000 -0.04756 -0.04758 3.81435 R12 4.54991 -0.00023 0.00000 -0.03213 -0.03214 4.51778 R13 4.67821 -0.00028 0.00000 -0.03829 -0.03829 4.63992 R14 2.02995 0.00001 0.00000 0.00008 0.00007 2.03003 R15 2.03319 0.00003 0.00000 0.00017 0.00017 2.03336 R16 5.08373 -0.00017 0.00000 -0.02799 -0.02800 5.05574 R17 3.86195 -0.00054 0.00000 -0.04758 -0.04760 3.81435 R18 4.55000 -0.00023 0.00000 -0.03222 -0.03223 4.51777 R19 4.67828 -0.00028 0.00000 -0.03837 -0.03837 4.63991 R20 5.26275 -0.00004 0.00000 -0.01740 -0.01737 5.24538 R21 4.54997 -0.00023 0.00000 -0.03219 -0.03220 4.51777 R22 4.67809 -0.00027 0.00000 -0.03816 -0.03817 4.63992 R23 5.26267 -0.00003 0.00000 -0.01731 -0.01729 5.24538 R24 4.55002 -0.00023 0.00000 -0.03224 -0.03225 4.51777 R25 4.67816 -0.00027 0.00000 -0.03824 -0.03824 4.63992 R26 2.03311 0.00001 0.00000 -0.00005 -0.00005 2.03306 R27 2.62241 0.00040 0.00000 0.00279 0.00278 2.62520 R28 2.62245 0.00039 0.00000 0.00276 0.00275 2.62520 R29 2.02994 0.00001 0.00000 0.00008 0.00008 2.03003 R30 2.03319 0.00003 0.00000 0.00017 0.00017 2.03336 R31 2.02995 0.00001 0.00000 0.00008 0.00008 2.03003 R32 2.03320 0.00003 0.00000 0.00017 0.00017 2.03336 A1 2.06253 0.00002 0.00000 0.00032 0.00030 2.06283 A2 2.06254 0.00002 0.00000 0.00030 0.00029 2.06283 A3 2.10723 -0.00005 0.00000 -0.00429 -0.00432 2.10290 A4 2.07702 -0.00005 0.00000 -0.00237 -0.00241 2.07461 A5 2.07956 -0.00007 0.00000 -0.00253 -0.00256 2.07699 A6 1.98956 -0.00002 0.00000 -0.00311 -0.00315 1.98641 A7 2.07697 -0.00004 0.00000 -0.00232 -0.00236 2.07461 A8 2.07959 -0.00008 0.00000 -0.00256 -0.00259 2.07700 A9 1.98955 -0.00002 0.00000 -0.00310 -0.00314 1.98641 A10 2.06252 0.00002 0.00000 0.00032 0.00031 2.06283 A11 2.06252 0.00002 0.00000 0.00033 0.00031 2.06283 A12 2.10727 -0.00005 0.00000 -0.00433 -0.00436 2.10290 A13 2.07700 -0.00004 0.00000 -0.00234 -0.00239 2.07461 A14 2.07955 -0.00007 0.00000 -0.00252 -0.00255 2.07700 A15 1.98957 -0.00002 0.00000 -0.00312 -0.00316 1.98641 A16 2.07698 -0.00004 0.00000 -0.00233 -0.00237 2.07461 A17 2.07956 -0.00008 0.00000 -0.00253 -0.00256 2.07700 A18 1.98957 -0.00002 0.00000 -0.00311 -0.00315 1.98641 D1 2.87811 -0.00013 0.00000 -0.00736 -0.00735 2.87077 D2 0.30710 0.00015 0.00000 0.00882 0.00881 0.31591 D3 -0.60685 -0.00016 0.00000 -0.01924 -0.01921 -0.62606 D4 3.10532 0.00012 0.00000 -0.00306 -0.00306 3.10226 D5 -2.87814 0.00014 0.00000 0.00739 0.00737 -2.87077 D6 -0.30719 -0.00014 0.00000 -0.00874 -0.00872 -0.31590 D7 0.60683 0.00016 0.00000 0.01926 0.01924 0.62606 D8 -3.10540 -0.00012 0.00000 0.00314 0.00314 -3.10226 D9 2.87815 -0.00013 0.00000 -0.00739 -0.00738 2.87077 D10 0.30717 0.00014 0.00000 0.00875 0.00874 0.31591 D11 -0.60679 -0.00016 0.00000 -0.01930 -0.01927 -0.62606 D12 3.10541 0.00012 0.00000 -0.00316 -0.00316 3.10226 D13 -2.87814 0.00014 0.00000 0.00738 0.00736 -2.87077 D14 -0.30719 -0.00014 0.00000 -0.00873 -0.00872 -0.31590 D15 0.60680 0.00016 0.00000 0.01929 0.01926 0.62606 D16 -3.10543 -0.00012 0.00000 0.00318 0.00318 -3.10225 Item Value Threshold Converged? Maximum Force 0.000535 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.023342 0.001800 NO RMS Displacement 0.008145 0.001200 NO Predicted change in Energy=-8.718065D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.405545 0.001173 0.308159 2 1 0 -1.775617 0.001528 1.318355 3 6 0 -0.982347 -1.205229 -0.235312 4 6 0 -0.980322 1.206814 -0.235420 5 1 0 -0.851405 -1.277255 -1.299110 6 1 0 -1.296912 -2.124567 0.226923 7 1 0 -0.849258 1.278524 -1.299225 8 1 0 -1.293339 2.126721 0.226733 9 6 0 1.405687 -0.001217 -0.308167 10 1 0 1.775756 -0.001575 -1.318365 11 6 0 0.980463 -1.206856 0.235413 12 6 0 0.982489 1.205185 0.235303 13 1 0 0.849402 -1.278567 1.299218 14 1 0 1.293479 -2.126765 -0.226739 15 1 0 0.851547 1.277213 1.299101 16 1 0 1.297048 2.124524 -0.226935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075849 0.000000 3 C 1.389195 2.121184 0.000000 4 C 1.389195 2.121185 2.412043 0.000000 5 H 2.127149 3.056236 1.074244 2.705301 0.000000 6 H 2.130064 2.437348 1.076009 3.378178 1.801441 7 H 2.127149 3.056237 2.705301 1.074244 2.555780 8 H 2.130065 2.437351 3.378179 1.076009 3.756402 9 C 2.878001 3.572993 2.675380 2.675382 2.775735 10 H 3.572991 4.423184 3.198268 3.198271 2.920566 11 C 2.675381 3.198270 2.018466 3.145181 2.390702 12 C 2.675381 3.198272 3.145179 2.018467 3.446752 13 H 2.775738 2.920571 2.390704 3.446755 3.105488 14 H 3.478357 4.041819 2.455338 4.035219 2.544046 15 H 2.775736 2.920571 3.446753 2.390702 4.021946 16 H 3.478355 4.041820 4.035215 2.455337 4.163833 6 7 8 9 10 6 H 0.000000 7 H 3.756401 0.000000 8 H 4.251290 1.801442 0.000000 9 C 3.478358 2.775736 3.478359 0.000000 10 H 4.041819 2.920568 4.041821 1.075849 0.000000 11 C 2.455341 3.446754 4.035219 1.389195 2.121184 12 C 4.035219 2.390701 2.455340 1.389195 2.121185 13 H 2.544052 4.021948 4.163838 2.127149 3.056237 14 H 2.629817 4.163837 4.998940 2.130064 2.437349 15 H 4.163838 3.105485 2.544047 2.127150 3.056237 16 H 4.998939 2.544042 2.629815 2.130065 2.437350 11 12 13 14 15 11 C 0.000000 12 C 2.412042 0.000000 13 H 1.074244 2.705300 0.000000 14 H 1.076009 3.378178 1.801442 0.000000 15 H 2.705300 1.074244 2.555780 3.756402 0.000000 16 H 3.378178 1.076009 3.756402 4.251290 1.801442 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412029 -0.000012 0.277304 2 1 0 -1.804136 -0.000017 1.279153 3 6 0 -0.976004 -1.206029 -0.256800 4 6 0 -0.976026 1.206014 -0.256799 5 1 0 -0.821734 -1.277896 -1.317477 6 1 0 -1.299837 -2.125655 0.198409 7 1 0 -0.821756 1.277884 -1.317476 8 1 0 -1.299871 2.125634 0.198412 9 6 0 1.412029 0.000011 -0.277304 10 1 0 1.804134 0.000014 -1.279154 11 6 0 0.976025 -1.206013 0.256800 12 6 0 0.976005 1.206029 0.256799 13 1 0 0.821758 -1.277883 1.317478 14 1 0 1.299870 -2.125634 -0.198411 15 1 0 0.821735 1.277897 1.317476 16 1 0 1.299832 2.125656 -0.198414 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5918353 4.0386309 2.4736775 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8243635968 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619321692 A.U. after 11 cycles Convg = 0.9030D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131965 0.000000476 0.000113363 2 1 -0.000003597 0.000000114 0.000003464 3 6 -0.000085393 -0.000128050 -0.000085980 4 6 -0.000085161 0.000127421 -0.000086444 5 1 -0.000031249 -0.000012692 -0.000011401 6 1 -0.000025165 0.000002989 -0.000016127 7 1 -0.000031380 0.000012756 -0.000011126 8 1 -0.000025428 -0.000002811 -0.000015977 9 6 0.000131880 0.000000489 -0.000113542 10 1 0.000003640 0.000000050 -0.000003501 11 6 0.000084819 -0.000128446 0.000086279 12 6 0.000085331 0.000127788 0.000086149 13 1 0.000031156 -0.000012777 0.000011247 14 1 0.000025468 0.000002948 0.000016153 15 1 0.000031408 0.000012734 0.000011237 16 1 0.000025636 -0.000002989 0.000016206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131965 RMS 0.000063500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000114980 RMS 0.000034656 Search for a saddle point. Step number 5 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.04064 0.00847 0.00957 0.01018 0.01188 Eigenvalues --- 0.01597 0.02183 0.02264 0.02535 0.02773 Eigenvalues --- 0.02881 0.03079 0.03644 0.03662 0.03777 Eigenvalues --- 0.04136 0.08729 0.11184 0.11929 0.12358 Eigenvalues --- 0.12396 0.12430 0.13145 0.13181 0.15927 Eigenvalues --- 0.15939 0.17925 0.21644 0.32365 0.36041 Eigenvalues --- 0.36426 0.36996 0.37084 0.38079 0.38804 Eigenvalues --- 0.39050 0.39447 0.39917 0.40513 0.49139 Eigenvalues --- 0.52170 0.524801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R11 R17 R13 R19 R22 1 0.37854 -0.37854 0.20674 -0.20674 0.20651 R25 D8 D12 D16 D4 1 -0.20631 -0.16229 -0.16218 -0.16216 -0.16214 RFO step: Lambda0=2.452343884D-13 Lambda=-1.60276845D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081603 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62520 0.00011 0.00000 0.00009 0.00009 2.62529 R3 2.62520 0.00011 0.00000 0.00009 0.00009 2.62529 R4 5.05574 0.00005 0.00000 0.00266 0.00266 5.05840 R5 5.05574 0.00005 0.00000 0.00266 0.00266 5.05840 R6 5.24538 0.00003 0.00000 0.00222 0.00222 5.24760 R7 5.24538 0.00003 0.00000 0.00222 0.00222 5.24760 R8 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03001 R9 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R10 5.05573 0.00005 0.00000 0.00266 0.00266 5.05840 R11 3.81435 0.00001 0.00000 0.00385 0.00385 3.81820 R12 4.51778 0.00002 0.00000 0.00304 0.00304 4.52082 R13 4.63992 0.00001 0.00000 0.00353 0.00353 4.64345 R14 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03001 R15 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R16 5.05574 0.00005 0.00000 0.00266 0.00266 5.05840 R17 3.81435 0.00001 0.00000 0.00385 0.00385 3.81820 R18 4.51777 0.00002 0.00000 0.00305 0.00305 4.52082 R19 4.63991 0.00001 0.00000 0.00354 0.00354 4.64345 R20 5.24538 0.00004 0.00000 0.00222 0.00222 5.24760 R21 4.51777 0.00002 0.00000 0.00305 0.00305 4.52082 R22 4.63992 0.00001 0.00000 0.00353 0.00353 4.64345 R23 5.24538 0.00003 0.00000 0.00222 0.00222 5.24760 R24 4.51777 0.00002 0.00000 0.00305 0.00305 4.52082 R25 4.63992 0.00001 0.00000 0.00353 0.00353 4.64345 R26 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R27 2.62520 0.00011 0.00000 0.00009 0.00009 2.62529 R28 2.62520 0.00011 0.00000 0.00009 0.00009 2.62529 R29 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03001 R30 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R31 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03001 R32 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 A1 2.06283 0.00000 0.00000 -0.00001 -0.00001 2.06282 A2 2.06283 0.00000 0.00000 -0.00001 -0.00001 2.06282 A3 2.10290 0.00000 0.00000 0.00027 0.00027 2.10317 A4 2.07461 0.00000 0.00000 0.00014 0.00014 2.07475 A5 2.07699 0.00000 0.00000 0.00007 0.00007 2.07706 A6 1.98641 0.00000 0.00000 0.00011 0.00011 1.98652 A7 2.07461 0.00000 0.00000 0.00014 0.00014 2.07475 A8 2.07700 0.00000 0.00000 0.00007 0.00007 2.07707 A9 1.98641 0.00000 0.00000 0.00011 0.00011 1.98652 A10 2.06283 0.00000 0.00000 -0.00001 -0.00001 2.06282 A11 2.06283 0.00000 0.00000 -0.00001 -0.00001 2.06282 A12 2.10290 0.00000 0.00000 0.00027 0.00027 2.10317 A13 2.07461 0.00000 0.00000 0.00014 0.00014 2.07475 A14 2.07700 0.00000 0.00000 0.00007 0.00007 2.07707 A15 1.98641 0.00000 0.00000 0.00011 0.00011 1.98652 A16 2.07461 0.00000 0.00000 0.00014 0.00014 2.07475 A17 2.07700 0.00000 0.00000 0.00007 0.00007 2.07707 A18 1.98641 0.00000 0.00000 0.00011 0.00011 1.98652 D1 2.87077 0.00000 0.00000 0.00027 0.00027 2.87104 D2 0.31591 0.00000 0.00000 -0.00035 -0.00035 0.31556 D3 -0.62606 0.00003 0.00000 0.00107 0.00107 -0.62500 D4 3.10226 0.00003 0.00000 0.00044 0.00044 3.10271 D5 -2.87077 0.00000 0.00000 -0.00027 -0.00027 -2.87104 D6 -0.31590 0.00000 0.00000 0.00035 0.00035 -0.31556 D7 0.62606 -0.00003 0.00000 -0.00107 -0.00107 0.62500 D8 -3.10226 -0.00003 0.00000 -0.00045 -0.00045 -3.10270 D9 2.87077 0.00000 0.00000 0.00027 0.00027 2.87104 D10 0.31591 0.00000 0.00000 -0.00035 -0.00035 0.31556 D11 -0.62606 0.00003 0.00000 0.00107 0.00107 -0.62500 D12 3.10226 0.00003 0.00000 0.00045 0.00045 3.10270 D13 -2.87077 0.00000 0.00000 -0.00027 -0.00027 -2.87104 D14 -0.31590 0.00000 0.00000 0.00035 0.00035 -0.31556 D15 0.62606 -0.00003 0.00000 -0.00107 -0.00107 0.62500 D16 -3.10225 -0.00003 0.00000 -0.00045 -0.00045 -3.10270 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001960 0.001800 NO RMS Displacement 0.000816 0.001200 YES Predicted change in Energy=-8.013845D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406064 0.001173 0.308146 2 1 0 -1.776097 0.001529 1.318358 3 6 0 -0.983345 -1.205364 -0.235524 4 6 0 -0.981319 1.206950 -0.235633 5 1 0 -0.852185 -1.277367 -1.299290 6 1 0 -1.297945 -2.124660 0.226732 7 1 0 -0.850038 1.278637 -1.299405 8 1 0 -1.294374 2.126815 0.226541 9 6 0 1.406204 -0.001217 -0.308154 10 1 0 1.776238 -0.001574 -1.318367 11 6 0 0.981460 -1.206994 0.235625 12 6 0 0.983486 1.205321 0.235515 13 1 0 0.850179 -1.278680 1.299397 14 1 0 1.294514 -2.126858 -0.226549 15 1 0 0.852326 1.277324 1.299281 16 1 0 1.298085 2.124616 -0.226742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389245 2.121226 0.000000 4 C 1.389245 2.121226 2.412315 0.000000 5 H 2.127274 3.056349 1.074237 2.705527 0.000000 6 H 2.130137 2.437408 1.075992 3.378411 1.801485 7 H 2.127275 3.056350 2.705526 1.074237 2.556005 8 H 2.130137 2.437409 3.378411 1.075992 3.756613 9 C 2.879007 3.573877 2.676788 2.676788 2.776910 10 H 3.573876 4.423959 3.199524 3.199525 2.921749 11 C 2.676788 3.199525 2.020505 3.146698 2.392314 12 C 2.676788 3.199526 3.146698 2.020506 3.448051 13 H 2.776911 2.921750 2.392315 3.448052 3.106641 14 H 3.479588 4.042947 2.457208 4.036555 2.545727 15 H 2.776911 2.921751 3.448051 2.392314 4.022981 16 H 3.479588 4.042948 4.036554 2.457208 4.165034 6 7 8 9 10 6 H 0.000000 7 H 3.756613 0.000000 8 H 4.251476 1.801486 0.000000 9 C 3.479589 2.776911 3.479589 0.000000 10 H 4.042947 2.921750 4.042948 1.075850 0.000000 11 C 2.457209 3.448051 4.036555 1.389245 2.121226 12 C 4.036555 2.392314 2.457209 1.389245 2.121226 13 H 2.545728 4.022981 4.165035 2.127274 3.056349 14 H 2.631789 4.165035 5.000136 2.130137 2.437408 15 H 4.165036 3.106640 2.545727 2.127275 3.056349 16 H 5.000136 2.545726 2.631789 2.130137 2.437408 11 12 13 14 15 11 C 0.000000 12 C 2.412315 0.000000 13 H 1.074237 2.705527 0.000000 14 H 1.075992 3.378411 1.801486 0.000000 15 H 2.705527 1.074237 2.556005 3.756613 0.000000 16 H 3.378411 1.075992 3.756613 4.251476 1.801486 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412468 -0.000003 0.277679 2 1 0 -1.804255 -0.000004 1.279656 3 6 0 -0.977078 -1.206160 -0.256758 4 6 0 -0.977083 1.206156 -0.256757 5 1 0 -0.822890 -1.278004 -1.317441 6 1 0 -1.300823 -2.125740 0.198565 7 1 0 -0.822896 1.278001 -1.317441 8 1 0 -1.300831 2.125735 0.198565 9 6 0 1.412468 0.000003 -0.277679 10 1 0 1.804254 0.000003 -1.279656 11 6 0 0.977083 -1.206156 0.256758 12 6 0 0.977078 1.206160 0.256757 13 1 0 0.822896 -1.278001 1.317441 14 1 0 1.300831 -2.125735 -0.198565 15 1 0 0.822891 1.278004 1.317441 16 1 0 1.300822 2.125740 -0.198566 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907910 4.0336437 2.4716601 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7603350658 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619322475 A.U. after 8 cycles Convg = 0.2057D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009223 0.000000199 0.000016726 2 1 -0.000000666 0.000000034 0.000000532 3 6 0.000005663 -0.000015402 -0.000003004 4 6 0.000005654 0.000015089 -0.000003102 5 1 0.000002826 -0.000001050 -0.000002424 6 1 0.000002636 -0.000001388 -0.000000750 7 1 0.000002789 0.000001047 -0.000002345 8 1 0.000002589 0.000001423 -0.000000698 9 6 0.000009235 0.000000231 -0.000016779 10 1 0.000000670 0.000000017 -0.000000543 11 6 -0.000005799 -0.000015447 0.000003071 12 6 -0.000005654 0.000015224 0.000003036 13 1 -0.000002828 -0.000001040 0.000002391 14 1 -0.000002570 -0.000001367 0.000000757 15 1 -0.000002789 0.000001052 0.000002375 16 1 -0.000002531 0.000001379 0.000000756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016779 RMS 0.000006342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017352 RMS 0.000004846 Search for a saddle point. Step number 6 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 Eigenvalues --- -0.04064 0.00888 0.00957 0.01018 0.01188 Eigenvalues --- 0.01597 0.02183 0.02264 0.02535 0.02773 Eigenvalues --- 0.02881 0.03079 0.03644 0.03663 0.03777 Eigenvalues --- 0.04136 0.08729 0.11183 0.11930 0.12358 Eigenvalues --- 0.12397 0.12430 0.13146 0.13181 0.15928 Eigenvalues --- 0.15939 0.17925 0.21642 0.32366 0.36042 Eigenvalues --- 0.36427 0.36994 0.37085 0.38079 0.38804 Eigenvalues --- 0.39050 0.39448 0.39918 0.40513 0.49139 Eigenvalues --- 0.52150 0.524801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R17 R11 R19 R13 R22 1 0.37854 -0.37848 0.20677 -0.20672 -0.20649 R25 D8 D12 D16 D4 1 0.20635 0.16231 0.16220 0.16217 0.16216 RFO step: Lambda0=1.018664320D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003652 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 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62529 0.00002 0.00000 0.00004 0.00004 2.62533 R3 2.62529 0.00002 0.00000 0.00004 0.00004 2.62533 R4 5.05840 0.00000 0.00000 -0.00004 -0.00004 5.05835 R5 5.05840 0.00000 0.00000 -0.00005 -0.00005 5.05835 R6 5.24760 0.00000 0.00000 -0.00007 -0.00007 5.24753 R7 5.24760 0.00000 0.00000 -0.00007 -0.00007 5.24753 R8 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R9 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R10 5.05840 0.00000 0.00000 -0.00004 -0.00004 5.05835 R11 3.81820 -0.00001 0.00000 -0.00012 -0.00012 3.81808 R12 4.52082 0.00000 0.00000 -0.00012 -0.00012 4.52070 R13 4.64345 0.00000 0.00000 -0.00013 -0.00013 4.64332 R14 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R15 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R16 5.05840 0.00000 0.00000 -0.00005 -0.00005 5.05835 R17 3.81820 0.00000 0.00000 -0.00012 -0.00012 3.81808 R18 4.52082 0.00000 0.00000 -0.00012 -0.00012 4.52070 R19 4.64345 0.00000 0.00000 -0.00013 -0.00013 4.64332 R20 5.24760 0.00000 0.00000 -0.00007 -0.00007 5.24753 R21 4.52082 0.00000 0.00000 -0.00012 -0.00012 4.52070 R22 4.64345 0.00000 0.00000 -0.00014 -0.00014 4.64332 R23 5.24760 0.00000 0.00000 -0.00007 -0.00007 5.24753 R24 4.52082 0.00000 0.00000 -0.00012 -0.00012 4.52070 R25 4.64345 0.00000 0.00000 -0.00014 -0.00014 4.64332 R26 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R27 2.62529 0.00002 0.00000 0.00004 0.00004 2.62533 R28 2.62529 0.00002 0.00000 0.00004 0.00004 2.62533 R29 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R30 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R31 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R32 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A2 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A3 2.10317 0.00000 0.00000 -0.00002 -0.00002 2.10315 A4 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 A5 2.07706 0.00000 0.00000 0.00001 0.00001 2.07708 A6 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A7 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 A8 2.07707 0.00000 0.00000 0.00001 0.00001 2.07708 A9 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A10 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A11 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A12 2.10317 0.00000 0.00000 -0.00002 -0.00002 2.10315 A13 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 A14 2.07707 0.00000 0.00000 0.00001 0.00001 2.07708 A15 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A16 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 A17 2.07707 0.00000 0.00000 0.00001 0.00001 2.07708 A18 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 D1 2.87104 0.00000 0.00000 0.00000 0.00000 2.87104 D2 0.31556 0.00000 0.00000 0.00000 0.00000 0.31555 D3 -0.62500 0.00000 0.00000 -0.00003 -0.00003 -0.62502 D4 3.10271 0.00000 0.00000 -0.00003 -0.00003 3.10268 D5 -2.87104 0.00000 0.00000 0.00000 0.00000 -2.87104 D6 -0.31556 0.00000 0.00000 0.00000 0.00000 -0.31555 D7 0.62500 0.00000 0.00000 0.00003 0.00003 0.62502 D8 -3.10270 0.00000 0.00000 0.00003 0.00003 -3.10268 D9 2.87104 0.00000 0.00000 0.00000 0.00000 2.87104 D10 0.31556 0.00000 0.00000 0.00000 0.00000 0.31555 D11 -0.62500 0.00000 0.00000 -0.00003 -0.00003 -0.62502 D12 3.10270 0.00000 0.00000 -0.00003 -0.00003 3.10268 D13 -2.87104 0.00000 0.00000 0.00000 0.00000 -2.87104 D14 -0.31556 0.00000 0.00000 0.00000 0.00000 -0.31555 D15 0.62500 0.00000 0.00000 0.00003 0.00003 0.62502 D16 -3.10270 0.00000 0.00000 0.00003 0.00003 -3.10268 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000099 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-2.689846D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,11) 2.6768 -DE/DX = 0.0 ! ! R5 R(1,12) 2.6768 -DE/DX = 0.0 ! ! R6 R(1,13) 2.7769 -DE/DX = 0.0 ! ! R7 R(1,15) 2.7769 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R9 R(3,6) 1.076 -DE/DX = 0.0 ! ! R10 R(3,9) 2.6768 -DE/DX = 0.0 ! ! R11 R(3,11) 2.0205 -DE/DX = 0.0 ! ! R12 R(3,13) 2.3923 -DE/DX = 0.0 ! ! R13 R(3,14) 2.4572 -DE/DX = 0.0 ! ! R14 R(4,7) 1.0742 -DE/DX = 0.0 ! ! R15 R(4,8) 1.076 -DE/DX = 0.0 ! ! R16 R(4,9) 2.6768 -DE/DX = 0.0 ! ! R17 R(4,12) 2.0205 -DE/DX = 0.0 ! ! R18 R(4,15) 2.3923 -DE/DX = 0.0 ! ! R19 R(4,16) 2.4572 -DE/DX = 0.0 ! ! R20 R(5,9) 2.7769 -DE/DX = 0.0 ! ! R21 R(5,11) 2.3923 -DE/DX = 0.0 ! ! R22 R(6,11) 2.4572 -DE/DX = 0.0 ! ! R23 R(7,9) 2.7769 -DE/DX = 0.0 ! ! R24 R(7,12) 2.3923 -DE/DX = 0.0 ! ! R25 R(8,12) 2.4572 -DE/DX = 0.0 ! ! R26 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R27 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R28 R(9,12) 1.3892 -DE/DX = 0.0 ! ! R29 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R30 R(11,14) 1.076 -DE/DX = 0.0 ! ! R31 R(12,15) 1.0742 -DE/DX = 0.0 ! ! R32 R(12,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1908 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.1908 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.5028 -DE/DX = 0.0 ! ! A4 A(1,3,5) 118.8744 -DE/DX = 0.0 ! ! A5 A(1,3,6) 119.007 -DE/DX = 0.0 ! ! A6 A(5,3,6) 113.8194 -DE/DX = 0.0 ! ! A7 A(1,4,7) 118.8744 -DE/DX = 0.0 ! ! A8 A(1,4,8) 119.0071 -DE/DX = 0.0 ! ! A9 A(7,4,8) 113.8194 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.1908 -DE/DX = 0.0 ! ! A11 A(10,9,12) 118.1908 -DE/DX = 0.0 ! ! A12 A(11,9,12) 120.5028 -DE/DX = 0.0 ! ! A13 A(9,11,13) 118.8744 -DE/DX = 0.0 ! ! A14 A(9,11,14) 119.0071 -DE/DX = 0.0 ! ! A15 A(13,11,14) 113.8194 -DE/DX = 0.0 ! ! A16 A(9,12,15) 118.8744 -DE/DX = 0.0 ! ! A17 A(9,12,16) 119.0071 -DE/DX = 0.0 ! ! A18 A(15,12,16) 113.8194 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) 164.4985 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) 18.0801 -DE/DX = 0.0 ! ! D3 D(4,1,3,5) -35.8096 -DE/DX = 0.0 ! ! D4 D(4,1,3,6) 177.7719 -DE/DX = 0.0 ! ! D5 D(2,1,4,7) -164.4986 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -18.08 -DE/DX = 0.0 ! ! D7 D(3,1,4,7) 35.8096 -DE/DX = 0.0 ! ! D8 D(3,1,4,8) -177.7719 -DE/DX = 0.0 ! ! D9 D(10,9,11,13) 164.4986 -DE/DX = 0.0 ! ! D10 D(10,9,11,14) 18.08 -DE/DX = 0.0 ! ! D11 D(12,9,11,13) -35.8096 -DE/DX = 0.0 ! ! D12 D(12,9,11,14) 177.7718 -DE/DX = 0.0 ! ! D13 D(10,9,12,15) -164.4986 -DE/DX = 0.0 ! ! D14 D(10,9,12,16) -18.08 -DE/DX = 0.0 ! ! D15 D(11,9,12,15) 35.8096 -DE/DX = 0.0 ! ! D16 D(11,9,12,16) -177.7718 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406064 0.001173 0.308146 2 1 0 -1.776097 0.001529 1.318358 3 6 0 -0.983345 -1.205364 -0.235524 4 6 0 -0.981319 1.206950 -0.235633 5 1 0 -0.852185 -1.277367 -1.299290 6 1 0 -1.297945 -2.124660 0.226732 7 1 0 -0.850038 1.278637 -1.299405 8 1 0 -1.294374 2.126815 0.226541 9 6 0 1.406204 -0.001217 -0.308154 10 1 0 1.776238 -0.001574 -1.318367 11 6 0 0.981460 -1.206994 0.235625 12 6 0 0.983486 1.205321 0.235515 13 1 0 0.850179 -1.278680 1.299397 14 1 0 1.294514 -2.126858 -0.226549 15 1 0 0.852326 1.277324 1.299281 16 1 0 1.298085 2.124616 -0.226742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389245 2.121226 0.000000 4 C 1.389245 2.121226 2.412315 0.000000 5 H 2.127274 3.056349 1.074237 2.705527 0.000000 6 H 2.130137 2.437408 1.075992 3.378411 1.801485 7 H 2.127275 3.056350 2.705526 1.074237 2.556005 8 H 2.130137 2.437409 3.378411 1.075992 3.756613 9 C 2.879007 3.573877 2.676788 2.676788 2.776910 10 H 3.573876 4.423959 3.199524 3.199525 2.921749 11 C 2.676788 3.199525 2.020505 3.146698 2.392314 12 C 2.676788 3.199526 3.146698 2.020506 3.448051 13 H 2.776911 2.921750 2.392315 3.448052 3.106641 14 H 3.479588 4.042947 2.457208 4.036555 2.545727 15 H 2.776911 2.921751 3.448051 2.392314 4.022981 16 H 3.479588 4.042948 4.036554 2.457208 4.165034 6 7 8 9 10 6 H 0.000000 7 H 3.756613 0.000000 8 H 4.251476 1.801486 0.000000 9 C 3.479589 2.776911 3.479589 0.000000 10 H 4.042947 2.921750 4.042948 1.075850 0.000000 11 C 2.457209 3.448051 4.036555 1.389245 2.121226 12 C 4.036555 2.392314 2.457209 1.389245 2.121226 13 H 2.545728 4.022981 4.165035 2.127274 3.056349 14 H 2.631789 4.165035 5.000136 2.130137 2.437408 15 H 4.165036 3.106640 2.545727 2.127275 3.056349 16 H 5.000136 2.545726 2.631789 2.130137 2.437408 11 12 13 14 15 11 C 0.000000 12 C 2.412315 0.000000 13 H 1.074237 2.705527 0.000000 14 H 1.075992 3.378411 1.801486 0.000000 15 H 2.705527 1.074237 2.556005 3.756613 0.000000 16 H 3.378411 1.075992 3.756613 4.251476 1.801486 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412468 -0.000003 0.277679 2 1 0 -1.804255 -0.000004 1.279656 3 6 0 -0.977078 -1.206160 -0.256758 4 6 0 -0.977083 1.206156 -0.256757 5 1 0 -0.822890 -1.278004 -1.317441 6 1 0 -1.300823 -2.125740 0.198565 7 1 0 -0.822896 1.278001 -1.317441 8 1 0 -1.300831 2.125735 0.198565 9 6 0 1.412468 0.000003 -0.277679 10 1 0 1.804254 0.000003 -1.279656 11 6 0 0.977083 -1.206156 0.256758 12 6 0 0.977078 1.206160 0.256757 13 1 0 0.822896 -1.278001 1.317441 14 1 0 1.300831 -2.125735 -0.198565 15 1 0 0.822891 1.278004 1.317441 16 1 0 1.300822 2.125740 -0.198566 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907910 4.0336437 2.4716601 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03226 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65470 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50792 -0.50754 -0.50299 Alpha occ. eigenvalues -- -0.47901 -0.33710 -0.28107 Alpha virt. eigenvalues -- 0.14416 0.20676 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34109 0.37756 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41868 0.53029 0.53983 Alpha virt. eigenvalues -- 0.57311 0.57357 0.88002 0.88842 0.89368 Alpha virt. eigenvalues -- 0.93600 0.97945 0.98264 1.06960 1.07133 Alpha virt. eigenvalues -- 1.07492 1.09165 1.12131 1.14694 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28953 1.29576 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45973 1.48856 1.61265 1.62741 1.67686 Alpha virt. eigenvalues -- 1.77719 1.95838 2.00061 2.28240 2.30808 Alpha virt. eigenvalues -- 2.75412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303758 0.407692 0.438450 0.438450 -0.049734 -0.044485 2 H 0.407692 0.468730 -0.042378 -0.042378 0.002274 -0.002379 3 C 0.438450 -0.042378 5.373115 -0.112856 0.397085 0.387646 4 C 0.438450 -0.042378 -0.112856 5.373115 0.000555 0.003386 5 H -0.049734 0.002274 0.397085 0.000555 0.474391 -0.024076 6 H -0.044485 -0.002379 0.387646 0.003386 -0.024076 0.471758 7 H -0.049734 0.002274 0.000555 0.397085 0.001855 -0.000042 8 H -0.044485 -0.002379 0.003386 0.387646 -0.000042 -0.000062 9 C -0.052659 0.000010 -0.055803 -0.055803 -0.006386 0.001083 10 H 0.000010 0.000004 0.000217 0.000217 0.000398 -0.000016 11 C -0.055803 0.000217 0.093323 -0.018450 -0.020998 -0.010547 12 C -0.055803 0.000217 -0.018450 0.093322 0.000461 0.000187 13 H -0.006386 0.000398 -0.020998 0.000461 0.000959 -0.000563 14 H 0.001083 -0.000016 -0.010547 0.000187 -0.000563 -0.000292 15 H -0.006386 0.000398 0.000461 -0.020998 -0.000005 -0.000011 16 H 0.001083 -0.000016 0.000187 -0.010547 -0.000011 0.000000 7 8 9 10 11 12 1 C -0.049734 -0.044485 -0.052659 0.000010 -0.055803 -0.055803 2 H 0.002274 -0.002379 0.000010 0.000004 0.000217 0.000217 3 C 0.000555 0.003386 -0.055803 0.000217 0.093323 -0.018450 4 C 0.397085 0.387646 -0.055803 0.000217 -0.018450 0.093322 5 H 0.001855 -0.000042 -0.006386 0.000398 -0.020998 0.000461 6 H -0.000042 -0.000062 0.001083 -0.000016 -0.010547 0.000187 7 H 0.474391 -0.024076 -0.006386 0.000398 0.000461 -0.020998 8 H -0.024076 0.471758 0.001083 -0.000016 0.000187 -0.010547 9 C -0.006386 0.001083 5.303758 0.407692 0.438449 0.438450 10 H 0.000398 -0.000016 0.407692 0.468730 -0.042378 -0.042378 11 C 0.000461 0.000187 0.438449 -0.042378 5.373115 -0.112857 12 C -0.020998 -0.010547 0.438450 -0.042378 -0.112857 5.373115 13 H -0.000005 -0.000011 -0.049734 0.002274 0.397085 0.000555 14 H -0.000011 0.000000 -0.044485 -0.002379 0.387646 0.003386 15 H 0.000959 -0.000563 -0.049734 0.002274 0.000555 0.397085 16 H -0.000563 -0.000292 -0.044485 -0.002379 0.003386 0.387646 13 14 15 16 1 C -0.006386 0.001083 -0.006386 0.001083 2 H 0.000398 -0.000016 0.000398 -0.000016 3 C -0.020998 -0.010547 0.000461 0.000187 4 C 0.000461 0.000187 -0.020998 -0.010547 5 H 0.000959 -0.000563 -0.000005 -0.000011 6 H -0.000563 -0.000292 -0.000011 0.000000 7 H -0.000005 -0.000011 0.000959 -0.000563 8 H -0.000011 0.000000 -0.000563 -0.000292 9 C -0.049734 -0.044485 -0.049734 -0.044485 10 H 0.002274 -0.002379 0.002274 -0.002379 11 C 0.397085 0.387646 0.000555 0.003386 12 C 0.000555 0.003386 0.397085 0.387646 13 H 0.474391 -0.024076 0.001855 -0.000042 14 H -0.024076 0.471758 -0.000042 -0.000062 15 H 0.001855 -0.000042 0.474391 -0.024076 16 H -0.000042 -0.000062 -0.024076 0.471758 Mulliken atomic charges: 1 1 C -0.225049 2 H 0.207332 3 C -0.433391 4 C -0.433390 5 H 0.223836 6 H 0.218413 7 H 0.223836 8 H 0.218413 9 C -0.225049 10 H 0.207332 11 C -0.433390 12 C -0.433390 13 H 0.223836 14 H 0.218413 15 H 0.223836 16 H 0.218413 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017717 3 C 0.008859 4 C 0.008859 9 C -0.017717 11 C 0.008859 12 C 0.008859 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8855 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3745 YY= -35.6421 ZZ= -36.8763 XY= 0.0000 XZ= -2.0251 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4102 YY= 3.3222 ZZ= 2.0880 XY= 0.0000 XZ= -2.0251 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6495 YYYY= -308.2133 ZZZZ= -86.4969 XXXY= -0.0001 XXXZ= -13.2354 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6537 ZZZY= 0.0000 XXYY= -111.4794 XXZZ= -73.4636 YYZZ= -68.8239 XXYZ= 0.0000 YYXZ= -4.0254 ZZXY= 0.0000 N-N= 2.317603350658D+02 E-N=-1.001861684664D+03 KE= 2.312269436849D+02 1|1|UNPC-CH-LAPTOP-21|FTS|RHF|3-21G|C6H10|JDP07|11-Dec-2009|0||# opt=( calcfc,ts,modredundant) freq hf/3-21g geom=connectivity||chairbondunfr ozen||0,1|C,-1.4060635587,0.0011732783,0.3081460723|H,-1.7760973394,0. 0015293158,1.318358198|C,-0.9833450959,-1.2053643069,-0.2355242278|C,- 0.9813192457,1.2069502385,-0.2356329701|H,-0.8521850138,-1.277367119,- 1.2992896214|H,-1.2979452185,-2.124659622,0.2267323945|H,-0.8500381034 ,1.2786365552,-1.29940491|H,-1.2943738258,2.1268145528,0.2265407125|C, 1.4062042743,-0.00121716,-0.3081543875|H,1.7762376111,-0.0015740711,-1 .3183666662|C,0.9814595877,-1.2069936462,0.2356250478|C,0.9834863039,1 .2053208812,0.2355154413|H,0.8501790168,-1.2786799153,1.2993970039|H,1 .2945138181,-2.1268581726,-0.2265486984|H,0.8523260914,1.2773242779,1. 2992808364|H,1.2980849779,2.1246161633,-0.2267421055||Version=IA32W-G0 9RevA.02|State=1-A|HF=-231.6193225|RMSD=2.057e-009|RMSF=6.342e-006|Dip ole=-0.0000005,0.,0.|Quadrupole=-4.084838,2.4699503,1.6148877,0.005442 8,-1.3836959,0.0011233|PG=C01 [X(C6H10)]||@ NATURE WILL TELL YOU A DIRECT LIE IF SHE CAN. -- CHARLES DARWIN Job cpu time: 0 days 0 hours 1 minutes 8.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 11 21:51:15 2009. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; ----------------- chairbondunfrozen ----------------- Redundant internal coordinates taken from checkpoint file: C:\Documents and Settings\jdp07\Desktop\chairbondunfrozen.chk Charge = 0 Multiplicity = 1 C,0,-1.4060635587,0.0011732783,0.3081460723 H,0,-1.7760973394,0.0015293158,1.318358198 C,0,-0.9833450959,-1.2053643069,-0.2355242278 C,0,-0.9813192457,1.2069502385,-0.2356329701 H,0,-0.8521850138,-1.277367119,-1.2992896214 H,0,-1.2979452185,-2.124659622,0.2267323945 H,0,-0.8500381034,1.2786365552,-1.29940491 H,0,-1.2943738258,2.1268145528,0.2265407125 C,0,1.4062042743,-0.00121716,-0.3081543875 H,0,1.7762376111,-0.0015740711,-1.3183666662 C,0,0.9814595877,-1.2069936462,0.2356250478 C,0,0.9834863039,1.2053208812,0.2355154413 H,0,0.8501790168,-1.2786799153,1.2993970039 H,0,1.2945138181,-2.1268581726,-0.2265486984 H,0,0.8523260914,1.2773242779,1.2992808364 H,0,1.2980849779,2.1246161633,-0.2267421055 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.6768 calculate D2E/DX2 analytically ! ! R5 R(1,12) 2.6768 calculate D2E/DX2 analytically ! ! R6 R(1,13) 2.7769 calculate D2E/DX2 analytically ! ! R7 R(1,15) 2.7769 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.076 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.6768 calculate D2E/DX2 analytically ! ! R11 R(3,11) 2.0205 calculate D2E/DX2 analytically ! ! R12 R(3,13) 2.3923 calculate D2E/DX2 analytically ! ! R13 R(3,14) 2.4572 calculate D2E/DX2 analytically ! ! R14 R(4,7) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(4,8) 1.076 calculate D2E/DX2 analytically ! ! R16 R(4,9) 2.6768 calculate D2E/DX2 analytically ! ! R17 R(4,12) 2.0205 calculate D2E/DX2 analytically ! ! R18 R(4,15) 2.3923 calculate D2E/DX2 analytically ! ! R19 R(4,16) 2.4572 calculate D2E/DX2 analytically ! ! R20 R(5,9) 2.7769 calculate D2E/DX2 analytically ! ! R21 R(5,11) 2.3923 calculate D2E/DX2 analytically ! ! R22 R(6,11) 2.4572 calculate D2E/DX2 analytically ! ! R23 R(7,9) 2.7769 calculate D2E/DX2 analytically ! ! R24 R(7,12) 2.3923 calculate D2E/DX2 analytically ! ! R25 R(8,12) 2.4572 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R27 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R28 R(9,12) 1.3892 calculate D2E/DX2 analytically ! ! R29 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R30 R(11,14) 1.076 calculate D2E/DX2 analytically ! ! R31 R(12,15) 1.0742 calculate D2E/DX2 analytically ! ! R32 R(12,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1908 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.1908 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.5028 calculate D2E/DX2 analytically ! ! A4 A(1,3,5) 118.8744 calculate D2E/DX2 analytically ! ! A5 A(1,3,6) 119.007 calculate D2E/DX2 analytically ! ! A6 A(5,3,6) 113.8194 calculate D2E/DX2 analytically ! ! A7 A(1,4,7) 118.8744 calculate D2E/DX2 analytically ! ! A8 A(1,4,8) 119.0071 calculate D2E/DX2 analytically ! ! A9 A(7,4,8) 113.8194 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 118.1908 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 118.1908 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 120.5028 calculate D2E/DX2 analytically ! ! A13 A(9,11,13) 118.8744 calculate D2E/DX2 analytically ! ! A14 A(9,11,14) 119.0071 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 113.8194 calculate D2E/DX2 analytically ! ! A16 A(9,12,15) 118.8744 calculate D2E/DX2 analytically ! ! A17 A(9,12,16) 119.0071 calculate D2E/DX2 analytically ! ! A18 A(15,12,16) 113.8194 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,5) 164.4985 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) 18.0801 calculate D2E/DX2 analytically ! ! D3 D(4,1,3,5) -35.8096 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,6) 177.7719 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,7) -164.4986 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) -18.08 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,7) 35.8096 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,8) -177.7719 calculate D2E/DX2 analytically ! ! D9 D(10,9,11,13) 164.4986 calculate D2E/DX2 analytically ! ! D10 D(10,9,11,14) 18.08 calculate D2E/DX2 analytically ! ! D11 D(12,9,11,13) -35.8096 calculate D2E/DX2 analytically ! ! D12 D(12,9,11,14) 177.7718 calculate D2E/DX2 analytically ! ! D13 D(10,9,12,15) -164.4986 calculate D2E/DX2 analytically ! ! D14 D(10,9,12,16) -18.08 calculate D2E/DX2 analytically ! ! D15 D(11,9,12,15) 35.8096 calculate D2E/DX2 analytically ! ! D16 D(11,9,12,16) -177.7718 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406064 0.001173 0.308146 2 1 0 -1.776097 0.001529 1.318358 3 6 0 -0.983345 -1.205364 -0.235524 4 6 0 -0.981319 1.206950 -0.235633 5 1 0 -0.852185 -1.277367 -1.299290 6 1 0 -1.297945 -2.124660 0.226732 7 1 0 -0.850038 1.278637 -1.299405 8 1 0 -1.294374 2.126815 0.226541 9 6 0 1.406204 -0.001217 -0.308154 10 1 0 1.776238 -0.001574 -1.318367 11 6 0 0.981460 -1.206994 0.235625 12 6 0 0.983486 1.205321 0.235515 13 1 0 0.850179 -1.278680 1.299397 14 1 0 1.294514 -2.126858 -0.226549 15 1 0 0.852326 1.277324 1.299281 16 1 0 1.298085 2.124616 -0.226742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389245 2.121226 0.000000 4 C 1.389245 2.121226 2.412315 0.000000 5 H 2.127274 3.056349 1.074237 2.705527 0.000000 6 H 2.130137 2.437408 1.075992 3.378411 1.801485 7 H 2.127275 3.056350 2.705526 1.074237 2.556005 8 H 2.130137 2.437409 3.378411 1.075992 3.756613 9 C 2.879007 3.573877 2.676788 2.676788 2.776910 10 H 3.573876 4.423959 3.199524 3.199525 2.921749 11 C 2.676788 3.199525 2.020505 3.146698 2.392314 12 C 2.676788 3.199526 3.146698 2.020506 3.448051 13 H 2.776911 2.921750 2.392315 3.448052 3.106641 14 H 3.479588 4.042947 2.457208 4.036555 2.545727 15 H 2.776911 2.921751 3.448051 2.392314 4.022981 16 H 3.479588 4.042948 4.036554 2.457208 4.165034 6 7 8 9 10 6 H 0.000000 7 H 3.756613 0.000000 8 H 4.251476 1.801486 0.000000 9 C 3.479589 2.776911 3.479589 0.000000 10 H 4.042947 2.921750 4.042948 1.075850 0.000000 11 C 2.457209 3.448051 4.036555 1.389245 2.121226 12 C 4.036555 2.392314 2.457209 1.389245 2.121226 13 H 2.545728 4.022981 4.165035 2.127274 3.056349 14 H 2.631789 4.165035 5.000136 2.130137 2.437408 15 H 4.165036 3.106640 2.545727 2.127275 3.056349 16 H 5.000136 2.545726 2.631789 2.130137 2.437408 11 12 13 14 15 11 C 0.000000 12 C 2.412315 0.000000 13 H 1.074237 2.705527 0.000000 14 H 1.075992 3.378411 1.801486 0.000000 15 H 2.705527 1.074237 2.556005 3.756613 0.000000 16 H 3.378411 1.075992 3.756613 4.251476 1.801486 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412468 -0.000003 0.277679 2 1 0 -1.804255 -0.000004 1.279656 3 6 0 -0.977078 -1.206160 -0.256758 4 6 0 -0.977083 1.206156 -0.256757 5 1 0 -0.822890 -1.278004 -1.317441 6 1 0 -1.300823 -2.125740 0.198565 7 1 0 -0.822896 1.278001 -1.317441 8 1 0 -1.300831 2.125735 0.198565 9 6 0 1.412468 0.000003 -0.277679 10 1 0 1.804254 0.000003 -1.279656 11 6 0 0.977083 -1.206156 0.256758 12 6 0 0.977078 1.206160 0.256757 13 1 0 0.822896 -1.278001 1.317441 14 1 0 1.300831 -2.125735 -0.198565 15 1 0 0.822891 1.278004 1.317441 16 1 0 1.300822 2.125740 -0.198566 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907910 4.0336437 2.4716601 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7603350658 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: C:\Documents and Settings\jdp07\De sktop\chairbondunfrozen.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619322475 A.U. after 1 cycles Convg = 0.3678D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.50D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.13D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.03D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.72D-12 6.78D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 8.12D-14 1.09D-07. Inverted reduced A of dimension 29 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.35D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 9.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. Inverted reduced A of dimension 300 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03226 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65470 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50792 -0.50754 -0.50299 Alpha occ. eigenvalues -- -0.47901 -0.33710 -0.28107 Alpha virt. eigenvalues -- 0.14416 0.20676 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34109 0.37756 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41868 0.53029 0.53983 Alpha virt. eigenvalues -- 0.57311 0.57357 0.88002 0.88842 0.89368 Alpha virt. eigenvalues -- 0.93600 0.97945 0.98264 1.06960 1.07133 Alpha virt. eigenvalues -- 1.07492 1.09165 1.12131 1.14694 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28953 1.29576 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45973 1.48856 1.61265 1.62741 1.67686 Alpha virt. eigenvalues -- 1.77719 1.95838 2.00061 2.28240 2.30808 Alpha virt. eigenvalues -- 2.75412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303758 0.407692 0.438450 0.438450 -0.049734 -0.044485 2 H 0.407692 0.468730 -0.042378 -0.042378 0.002274 -0.002379 3 C 0.438450 -0.042378 5.373115 -0.112856 0.397085 0.387646 4 C 0.438450 -0.042378 -0.112856 5.373115 0.000555 0.003386 5 H -0.049734 0.002274 0.397085 0.000555 0.474391 -0.024076 6 H -0.044485 -0.002379 0.387646 0.003386 -0.024076 0.471758 7 H -0.049734 0.002274 0.000555 0.397085 0.001855 -0.000042 8 H -0.044485 -0.002379 0.003386 0.387646 -0.000042 -0.000062 9 C -0.052659 0.000010 -0.055803 -0.055803 -0.006386 0.001083 10 H 0.000010 0.000004 0.000217 0.000217 0.000398 -0.000016 11 C -0.055803 0.000217 0.093323 -0.018450 -0.020998 -0.010547 12 C -0.055803 0.000217 -0.018450 0.093322 0.000461 0.000187 13 H -0.006386 0.000398 -0.020998 0.000461 0.000959 -0.000563 14 H 0.001083 -0.000016 -0.010547 0.000187 -0.000563 -0.000292 15 H -0.006386 0.000398 0.000461 -0.020998 -0.000005 -0.000011 16 H 0.001083 -0.000016 0.000187 -0.010547 -0.000011 0.000000 7 8 9 10 11 12 1 C -0.049734 -0.044485 -0.052659 0.000010 -0.055803 -0.055803 2 H 0.002274 -0.002379 0.000010 0.000004 0.000217 0.000217 3 C 0.000555 0.003386 -0.055803 0.000217 0.093323 -0.018450 4 C 0.397085 0.387646 -0.055803 0.000217 -0.018450 0.093322 5 H 0.001855 -0.000042 -0.006386 0.000398 -0.020998 0.000461 6 H -0.000042 -0.000062 0.001083 -0.000016 -0.010547 0.000187 7 H 0.474391 -0.024076 -0.006386 0.000398 0.000461 -0.020998 8 H -0.024076 0.471758 0.001083 -0.000016 0.000187 -0.010547 9 C -0.006386 0.001083 5.303758 0.407692 0.438449 0.438450 10 H 0.000398 -0.000016 0.407692 0.468730 -0.042378 -0.042378 11 C 0.000461 0.000187 0.438449 -0.042378 5.373115 -0.112857 12 C -0.020998 -0.010547 0.438450 -0.042378 -0.112857 5.373115 13 H -0.000005 -0.000011 -0.049734 0.002274 0.397085 0.000555 14 H -0.000011 0.000000 -0.044485 -0.002379 0.387646 0.003386 15 H 0.000959 -0.000563 -0.049734 0.002274 0.000555 0.397085 16 H -0.000563 -0.000292 -0.044485 -0.002379 0.003386 0.387646 13 14 15 16 1 C -0.006386 0.001083 -0.006386 0.001083 2 H 0.000398 -0.000016 0.000398 -0.000016 3 C -0.020998 -0.010547 0.000461 0.000187 4 C 0.000461 0.000187 -0.020998 -0.010547 5 H 0.000959 -0.000563 -0.000005 -0.000011 6 H -0.000563 -0.000292 -0.000011 0.000000 7 H -0.000005 -0.000011 0.000959 -0.000563 8 H -0.000011 0.000000 -0.000563 -0.000292 9 C -0.049734 -0.044485 -0.049734 -0.044485 10 H 0.002274 -0.002379 0.002274 -0.002379 11 C 0.397085 0.387646 0.000555 0.003386 12 C 0.000555 0.003386 0.397085 0.387646 13 H 0.474391 -0.024076 0.001855 -0.000042 14 H -0.024076 0.471758 -0.000042 -0.000062 15 H 0.001855 -0.000042 0.474391 -0.024076 16 H -0.000042 -0.000062 -0.024076 0.471758 Mulliken atomic charges: 1 1 C -0.225049 2 H 0.207332 3 C -0.433391 4 C -0.433390 5 H 0.223836 6 H 0.218413 7 H 0.223836 8 H 0.218413 9 C -0.225049 10 H 0.207332 11 C -0.433390 12 C -0.433390 13 H 0.223836 14 H 0.218413 15 H 0.223836 16 H 0.218413 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017717 3 C 0.008859 4 C 0.008859 9 C -0.017717 11 C 0.008859 12 C 0.008859 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212452 2 H 0.027444 3 C 0.084207 4 C 0.084207 5 H -0.009722 6 H 0.018019 7 H -0.009721 8 H 0.018019 9 C -0.212453 10 H 0.027444 11 C 0.084207 12 C 0.084207 13 H -0.009722 14 H 0.018019 15 H -0.009721 16 H 0.018019 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185008 2 H 0.000000 3 C 0.092504 4 C 0.092504 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.185008 10 H 0.000000 11 C 0.092504 12 C 0.092504 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8855 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3745 YY= -35.6421 ZZ= -36.8763 XY= 0.0000 XZ= -2.0251 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4102 YY= 3.3222 ZZ= 2.0880 XY= 0.0000 XZ= -2.0251 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6495 YYYY= -308.2133 ZZZZ= -86.4969 XXXY= -0.0001 XXXZ= -13.2354 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6537 ZZZY= 0.0000 XXYY= -111.4794 XXZZ= -73.4636 YYZZ= -68.8239 XXYZ= 0.0000 YYXZ= -4.0254 ZZXY= 0.0000 N-N= 2.317603350658D+02 E-N=-1.001861684667D+03 KE= 2.312269436856D+02 Exact polarizability: 64.159 0.000 70.940 -5.801 0.000 49.764 Approx polarizability: 63.865 0.000 69.191 -7.398 0.000 45.877 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 --- -817.9158 -3.9231 -2.1304 -1.0215 -0.0005 -0.0004 Low frequencies --- 0.0006 209.5140 395.9697 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0449433 2.5577271 0.4527344 Diagonal vibrational hyperpolarizability: -0.0000280 -0.0000322 0.0000135 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 -- -817.9158 209.5140 395.9697 Red. masses -- 9.8859 2.2190 6.7652 Frc consts -- 3.8966 0.0574 0.6250 IR Inten -- 5.8552 1.5756 0.0000 Raman Activ -- 0.0000 0.0000 16.9222 Depolar (P) -- 0.3527 0.7167 0.3837 Depolar (U) -- 0.5214 0.8350 0.5546 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 2 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 3 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 4 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 5 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 6 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 7 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 8 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 9 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 11 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 12 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 13 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 14 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 15 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 16 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 4 5 6 A A A Frequencies -- 419.1870 422.0004 497.0666 Red. masses -- 4.3763 1.9980 1.8038 Frc consts -- 0.4531 0.2096 0.2626 IR Inten -- 0.0000 6.3582 0.0000 Raman Activ -- 17.2210 0.0000 3.8806 Depolar (P) -- 0.7500 0.7302 0.5425 Depolar (U) -- 0.8571 0.8440 0.7034 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 3 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 4 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 5 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 6 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 7 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 8 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 9 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 11 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 12 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 13 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 14 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 15 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 16 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 7 8 9 A A A Frequencies -- 528.0631 574.7744 876.1792 Red. masses -- 1.5775 2.6371 1.6030 Frc consts -- 0.2592 0.5133 0.7250 IR Inten -- 1.2919 0.0000 171.7358 Raman Activ -- 0.0000 36.2011 0.0000 Depolar (P) -- 0.7255 0.7495 0.7226 Depolar (U) -- 0.8409 0.8568 0.8389 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.02 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.33 0.00 -0.18 3 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 4 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 5 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 6 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.36 0.03 -0.11 7 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 8 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.36 -0.03 -0.11 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.02 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.33 0.00 -0.18 11 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 12 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 13 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 14 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.36 -0.03 -0.11 15 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 16 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.36 0.03 -0.11 10 11 12 A A A Frequencies -- 876.6435 905.2325 909.6349 Red. masses -- 1.3912 1.1815 1.1447 Frc consts -- 0.6299 0.5704 0.5580 IR Inten -- 0.0000 30.2158 0.0000 Raman Activ -- 9.7532 0.0000 0.7404 Depolar (P) -- 0.7223 0.6054 0.7500 Depolar (U) -- 0.8387 0.7542 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 2 1 0.42 0.00 0.16 0.00 0.11 0.00 0.00 0.06 0.00 3 6 0.01 0.04 -0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 4 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 5 1 -0.14 -0.06 -0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 6 1 0.31 0.02 0.16 -0.42 0.02 -0.17 -0.21 -0.11 -0.26 7 1 -0.14 0.06 -0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 8 1 0.31 -0.02 0.16 0.42 0.02 0.17 0.21 -0.11 0.26 9 6 0.11 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 10 1 -0.42 0.00 -0.16 0.00 0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 0.04 0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 12 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 13 1 0.14 -0.06 0.04 0.18 0.03 0.05 0.29 -0.20 0.07 14 1 -0.31 0.02 -0.16 0.42 0.02 0.17 -0.21 0.11 -0.26 15 1 0.14 0.06 0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 16 1 -0.31 -0.02 -0.16 -0.42 0.02 -0.17 0.21 0.11 0.26 13 14 15 A A A Frequencies -- 1019.1516 1087.2028 1097.1358 Red. masses -- 1.2973 1.9464 1.2731 Frc consts -- 0.7939 1.3555 0.9029 IR Inten -- 3.4812 0.0000 38.4276 Raman Activ -- 0.0000 36.3894 0.0000 Depolar (P) -- 0.2964 0.1282 0.1217 Depolar (U) -- 0.4573 0.2273 0.2170 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 -0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 3 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 4 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 5 1 -0.24 -0.29 -0.10 0.02 -0.09 0.01 0.25 0.08 0.05 6 1 0.02 0.15 0.23 0.14 0.22 0.28 -0.12 -0.14 -0.20 7 1 0.24 -0.29 0.10 0.02 0.09 0.01 0.25 -0.08 0.05 8 1 -0.02 0.15 -0.23 0.14 -0.22 0.28 -0.12 0.14 -0.20 9 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 -0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 11 6 0.00 0.01 0.08 0.03 0.12 0.02 -0.01 0.06 0.02 12 6 0.00 0.01 -0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 13 1 0.24 -0.29 0.10 -0.02 -0.09 -0.01 0.25 -0.08 0.05 14 1 -0.02 0.15 -0.23 -0.14 0.22 -0.28 -0.12 0.14 -0.20 15 1 -0.24 -0.29 -0.10 -0.02 0.09 -0.01 0.25 0.08 0.05 16 1 0.02 0.15 0.23 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 16 17 18 A A A Frequencies -- 1107.4245 1135.3818 1137.2828 Red. masses -- 1.0524 1.7029 1.0261 Frc consts -- 0.7604 1.2934 0.7820 IR Inten -- 0.0000 4.2864 2.7752 Raman Activ -- 3.5579 0.0000 0.0000 Depolar (P) -- 0.7500 0.7407 0.7278 Depolar (U) -- 0.8571 0.8510 0.8424 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 3 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 4 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 5 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 6 1 -0.26 0.16 0.10 0.31 -0.27 -0.09 0.24 -0.12 -0.06 7 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 8 1 0.26 0.16 -0.10 0.31 0.27 -0.09 -0.24 -0.12 0.06 9 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 11 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 12 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 13 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 14 1 -0.26 -0.16 0.10 0.31 0.27 -0.09 -0.24 -0.12 0.06 15 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 16 1 0.26 -0.16 -0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.06 19 20 21 A A A Frequencies -- 1164.9315 1221.9608 1247.3310 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0301 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9787 12.5969 7.7143 Depolar (P) -- 0.6645 0.0862 0.7500 Depolar (U) -- 0.7984 0.1587 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.04 0.00 0.00 0.04 0.00 -0.02 0.00 2 1 -0.20 0.00 -0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 3 6 -0.03 -0.06 -0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 4 6 -0.03 0.06 -0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 5 1 0.16 -0.01 0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 6 1 0.40 -0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 7 1 0.16 0.01 0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 8 1 0.40 0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 9 6 -0.03 0.00 -0.04 0.00 0.00 -0.04 0.00 0.02 0.00 10 1 0.20 0.00 0.04 0.28 0.00 0.07 0.00 -0.01 0.00 11 6 0.03 -0.06 0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 12 6 0.03 0.06 0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 13 1 -0.16 -0.01 -0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 14 1 -0.40 -0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 15 1 -0.16 0.01 -0.01 0.43 0.03 0.12 0.33 -0.05 0.05 16 1 -0.40 0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 22 23 24 A A A Frequencies -- 1267.1235 1367.8868 1391.5665 Red. masses -- 1.3423 1.4594 1.8722 Frc consts -- 1.2698 1.6089 2.1360 IR Inten -- 6.1968 2.9398 0.0000 Raman Activ -- 0.0000 0.0000 23.8856 Depolar (P) -- 0.6979 0.3341 0.2107 Depolar (U) -- 0.8221 0.5009 0.3480 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 4 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 5 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 6 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 7 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 8 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 9 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 12 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 13 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 14 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 15 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 16 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.9197 1414.4326 1575.2504 Red. masses -- 1.3653 1.9621 1.4006 Frc consts -- 1.6036 2.3128 2.0477 IR Inten -- 0.0000 1.1732 4.9128 Raman Activ -- 26.1125 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.5979 Depolar (U) -- 0.8571 0.8571 0.7484 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 4 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 5 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 6 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 7 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 8 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 9 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 12 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 13 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 14 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 15 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9765 1677.7366 1679.4613 Red. masses -- 1.2439 1.4325 1.2232 Frc consts -- 1.8903 2.3757 2.0327 IR Inten -- 0.0000 0.1978 11.5251 Raman Activ -- 18.3193 0.0000 0.0000 Depolar (P) -- 0.7500 0.7415 0.7497 Depolar (U) -- 0.8571 0.8516 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 3 6 0.00 0.00 -0.02 0.01 0.07 0.03 -0.01 0.06 0.03 4 6 0.00 0.00 0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 5 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 -0.07 -0.33 0.05 6 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 0.07 -0.15 -0.32 7 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 -0.07 0.33 0.05 8 1 0.07 0.19 -0.29 0.01 -0.08 0.29 0.07 0.15 -0.32 9 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 11 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 12 6 0.00 0.00 0.02 0.01 0.07 0.03 -0.01 0.06 0.03 13 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 -0.07 0.33 0.05 14 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 0.07 0.15 -0.32 15 1 -0.08 -0.26 0.02 -0.11 -0.34 0.03 -0.07 -0.33 0.05 16 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1680.7079 1732.0532 3299.2094 Red. masses -- 1.2186 2.5179 1.0604 Frc consts -- 2.0281 4.4505 6.8008 IR Inten -- 0.0000 0.0000 18.9986 Raman Activ -- 18.7534 3.3319 0.0000 Depolar (P) -- 0.7470 0.7500 0.7410 Depolar (U) -- 0.8552 0.8571 0.8512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 2 1 -0.02 0.00 0.03 0.00 0.34 0.00 0.11 0.00 -0.26 3 6 0.01 -0.06 -0.03 -0.02 0.12 0.03 0.00 0.03 0.01 4 6 0.01 0.06 -0.03 0.02 0.12 -0.03 0.00 -0.03 0.01 5 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 0.04 -0.01 -0.26 6 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 -0.11 -0.32 0.17 7 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 0.04 0.01 -0.26 8 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 -0.11 0.32 0.17 9 6 0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 0.02 10 1 0.02 0.00 -0.03 0.00 -0.34 0.00 0.11 0.00 -0.26 11 6 -0.01 -0.06 0.03 -0.02 -0.12 0.03 0.00 -0.03 0.01 12 6 -0.01 0.06 0.03 0.02 -0.12 -0.03 0.00 0.03 0.01 13 1 -0.07 0.32 0.05 -0.04 0.32 0.06 0.04 0.01 -0.26 14 1 0.06 0.15 -0.33 0.03 0.02 -0.22 -0.11 0.32 0.17 15 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 0.04 -0.01 -0.26 16 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 -0.11 -0.32 0.17 34 35 36 A A A Frequencies -- 3299.7028 3304.0035 3306.0672 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7927 6.8397 6.8074 IR Inten -- 0.0000 0.0000 42.1619 Raman Activ -- 48.7064 148.8680 0.0000 Depolar (P) -- 0.7500 0.2695 0.2427 Depolar (U) -- 0.8571 0.4245 0.3905 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.14 0.00 0.36 0.00 0.00 0.00 3 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 4 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 5 1 -0.05 0.01 0.32 -0.04 0.01 0.23 0.06 -0.02 -0.33 6 1 0.11 0.32 -0.17 0.10 0.29 -0.15 -0.11 -0.31 0.16 7 1 0.05 0.01 -0.32 -0.04 -0.01 0.23 -0.06 -0.02 0.33 8 1 -0.11 0.32 0.17 0.10 -0.29 -0.15 0.11 -0.31 -0.16 9 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.14 0.00 -0.36 0.00 0.00 0.00 11 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 12 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 13 1 -0.05 -0.01 0.32 0.04 0.01 -0.23 -0.06 -0.02 0.33 14 1 0.11 -0.32 -0.17 -0.10 0.29 0.15 0.11 -0.31 -0.16 15 1 0.05 -0.01 -0.32 0.04 -0.01 -0.23 0.06 -0.02 -0.33 16 1 -0.11 -0.32 0.17 -0.10 -0.29 0.15 -0.11 -0.31 0.16 37 38 39 A A A Frequencies -- 3316.8896 3319.4759 3372.5198 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0507 7.0348 7.4694 IR Inten -- 26.5844 0.0000 6.2337 Raman Activ -- 0.0000 320.2819 0.0000 Depolar (P) -- 0.1557 0.1412 0.5970 Depolar (U) -- 0.2695 0.2474 0.7477 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 2 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 4 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 5 1 0.04 -0.01 -0.21 0.04 -0.01 -0.26 -0.06 0.03 0.36 6 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 7 1 0.04 0.01 -0.21 0.04 0.01 -0.26 0.06 0.03 -0.36 8 1 -0.02 0.07 0.04 -0.04 0.12 0.06 0.10 -0.29 -0.14 9 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 10 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 12 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 13 1 0.04 0.01 -0.21 -0.04 -0.01 0.26 0.06 0.03 -0.36 14 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 15 1 0.04 -0.01 -0.21 -0.04 0.01 0.26 -0.06 0.03 0.36 16 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 40 41 42 A A A Frequencies -- 3378.1493 3378.5095 3383.0280 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4940 7.4889 7.4996 IR Inten -- 0.0000 0.0000 43.2984 Raman Activ -- 124.7937 93.2034 0.0000 Depolar (P) -- 0.6438 0.7500 0.6434 Depolar (U) -- 0.7833 0.8571 0.7830 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 2 1 -0.06 0.00 0.16 0.00 0.00 0.00 0.06 0.00 -0.16 3 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 4 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 5 1 -0.06 0.03 0.35 0.06 -0.03 -0.37 0.06 -0.03 -0.36 6 1 -0.09 -0.28 0.14 0.09 0.28 -0.13 0.09 0.27 -0.13 7 1 -0.06 -0.03 0.35 -0.06 -0.03 0.37 0.06 0.03 -0.36 8 1 -0.09 0.28 0.14 -0.09 0.28 0.13 0.09 -0.27 -0.13 9 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 10 1 0.06 0.00 -0.16 0.00 0.00 0.00 0.06 0.00 -0.16 11 6 -0.01 0.02 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 12 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 13 1 0.06 0.03 -0.35 0.06 0.03 -0.37 0.06 0.03 -0.36 14 1 0.09 -0.28 -0.14 0.09 -0.28 -0.13 0.09 -0.27 -0.13 15 1 0.06 -0.03 -0.35 -0.06 0.03 0.37 0.06 -0.03 -0.36 16 1 0.09 0.28 -0.14 -0.09 -0.28 0.13 0.09 0.27 -0.13 ------------------- - 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.12206 447.42206 730.17369 X 0.99990 0.00000 -0.01382 Y 0.00000 1.00000 0.00000 Z 0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19358 0.11862 Rotational constants (GHZ): 4.59079 4.03364 2.47166 1 imaginary frequencies ignored. Zero-point vibrational energy 400711.5 (Joules/Mol) 95.77236 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.44 569.71 603.12 607.16 715.17 (Kelvin) 759.76 826.97 1260.62 1261.29 1302.43 1308.76 1466.33 1564.24 1578.53 1593.33 1633.56 1636.29 1676.07 1758.13 1794.63 1823.11 1968.08 2002.15 2031.43 2035.05 2266.43 2310.64 2413.89 2416.37 2418.16 2492.04 4746.82 4747.53 4753.72 4756.69 4772.26 4775.98 4852.30 4860.40 4860.92 4867.42 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.849 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.780 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813396D-57 -57.089698 -131.453888 Total V=0 0.129373D+14 13.111843 30.191133 Vib (Bot) 0.216931D-69 -69.663677 -160.406545 Vib (Bot) 1 0.948170D+00 -0.023114 -0.053221 Vib (Bot) 2 0.451450D+00 -0.345390 -0.795290 Vib (Bot) 3 0.419141D+00 -0.377640 -0.869548 Vib (Bot) 4 0.415451D+00 -0.381480 -0.878390 Vib (Bot) 5 0.331506D+00 -0.479509 -1.104110 Vib (Bot) 6 0.303406D+00 -0.517976 -1.192685 Vib (Bot) 7 0.266503D+00 -0.574299 -1.322371 Vib (V=0) 0.345035D+01 0.537863 1.238476 Vib (V=0) 1 0.157193D+01 0.196432 0.452302 Vib (V=0) 2 0.117365D+01 0.069539 0.160120 Vib (V=0) 3 0.115244D+01 0.061619 0.141882 Vib (V=0) 4 0.115008D+01 0.060727 0.139829 Vib (V=0) 5 0.109991D+01 0.041359 0.095232 Vib (V=0) 6 0.108485D+01 0.035372 0.081446 Vib (V=0) 7 0.106659D+01 0.027997 0.064466 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128287D+06 5.108182 11.762024 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009223 0.000000198 0.000016726 2 1 -0.000000667 0.000000034 0.000000533 3 6 0.000005664 -0.000015402 -0.000003005 4 6 0.000005656 0.000015089 -0.000003102 5 1 0.000002826 -0.000001050 -0.000002424 6 1 0.000002635 -0.000001388 -0.000000750 7 1 0.000002788 0.000001047 -0.000002345 8 1 0.000002588 0.000001424 -0.000000698 9 6 0.000009234 0.000000230 -0.000016780 10 1 0.000000670 0.000000017 -0.000000542 11 6 -0.000005799 -0.000015447 0.000003071 12 6 -0.000005655 0.000015224 0.000003036 13 1 -0.000002828 -0.000001040 0.000002391 14 1 -0.000002570 -0.000001367 0.000000757 15 1 -0.000002789 0.000001052 0.000002375 16 1 -0.000002530 0.000001379 0.000000756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016780 RMS 0.000006342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017352 RMS 0.000004846 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04727 0.00876 0.01065 0.01342 0.01374 Eigenvalues --- 0.01683 0.02140 0.02460 0.02621 0.03174 Eigenvalues --- 0.03310 0.03568 0.04130 0.04641 0.04711 Eigenvalues --- 0.05282 0.08260 0.11809 0.12124 0.12431 Eigenvalues --- 0.12505 0.12599 0.13010 0.13504 0.15932 Eigenvalues --- 0.16007 0.18257 0.22095 0.31872 0.35358 Eigenvalues --- 0.35765 0.36309 0.36451 0.37514 0.38645 Eigenvalues --- 0.39098 0.39279 0.39705 0.40343 0.48198 Eigenvalues --- 0.50253 0.512971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R17 R11 R25 R22 R19 1 -0.37804 0.37804 -0.19675 0.19675 -0.19675 R13 D16 D12 D8 D4 1 0.19675 -0.16620 -0.16620 -0.16620 -0.16620 Angle between quadratic step and forces= 72.19 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003679 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 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62529 0.00002 0.00000 0.00004 0.00004 2.62534 R3 2.62529 0.00002 0.00000 0.00004 0.00004 2.62534 R4 5.05840 0.00000 0.00000 -0.00005 -0.00005 5.05834 R5 5.05840 0.00000 0.00000 -0.00005 -0.00005 5.05834 R6 5.24760 0.00000 0.00000 -0.00007 -0.00007 5.24753 R7 5.24760 0.00000 0.00000 -0.00007 -0.00007 5.24753 R8 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R9 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R10 5.05840 0.00000 0.00000 -0.00005 -0.00005 5.05834 R11 3.81820 -0.00001 0.00000 -0.00014 -0.00014 3.81806 R12 4.52082 0.00000 0.00000 -0.00012 -0.00012 4.52070 R13 4.64345 0.00000 0.00000 -0.00014 -0.00014 4.64331 R14 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R15 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R16 5.05840 0.00000 0.00000 -0.00005 -0.00005 5.05834 R17 3.81820 0.00000 0.00000 -0.00014 -0.00014 3.81806 R18 4.52082 0.00000 0.00000 -0.00012 -0.00012 4.52070 R19 4.64345 0.00000 0.00000 -0.00014 -0.00014 4.64331 R20 5.24760 0.00000 0.00000 -0.00007 -0.00007 5.24753 R21 4.52082 0.00000 0.00000 -0.00012 -0.00012 4.52070 R22 4.64345 0.00000 0.00000 -0.00014 -0.00014 4.64331 R23 5.24760 0.00000 0.00000 -0.00007 -0.00007 5.24753 R24 4.52082 0.00000 0.00000 -0.00012 -0.00012 4.52070 R25 4.64345 0.00000 0.00000 -0.00014 -0.00014 4.64331 R26 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R27 2.62529 0.00002 0.00000 0.00004 0.00004 2.62534 R28 2.62529 0.00002 0.00000 0.00004 0.00004 2.62534 R29 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R30 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R31 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R32 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A2 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A3 2.10317 0.00000 0.00000 -0.00003 -0.00003 2.10314 A4 2.07475 0.00000 0.00000 0.00000 0.00000 2.07474 A5 2.07706 0.00000 0.00000 0.00001 0.00001 2.07707 A6 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A7 2.07475 0.00000 0.00000 0.00000 0.00000 2.07474 A8 2.07707 0.00000 0.00000 0.00001 0.00001 2.07707 A9 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A10 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A11 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A12 2.10317 0.00000 0.00000 -0.00003 -0.00003 2.10314 A13 2.07475 0.00000 0.00000 0.00000 0.00000 2.07474 A14 2.07707 0.00000 0.00000 0.00001 0.00001 2.07707 A15 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A16 2.07475 0.00000 0.00000 -0.00001 -0.00001 2.07474 A17 2.07707 0.00000 0.00000 0.00001 0.00001 2.07707 A18 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 D1 2.87104 0.00000 0.00000 -0.00001 -0.00001 2.87103 D2 0.31556 0.00000 0.00000 0.00001 0.00001 0.31556 D3 -0.62500 0.00000 0.00000 -0.00004 -0.00004 -0.62503 D4 3.10271 0.00000 0.00000 -0.00002 -0.00002 3.10268 D5 -2.87104 0.00000 0.00000 0.00001 0.00001 -2.87103 D6 -0.31556 0.00000 0.00000 -0.00001 -0.00001 -0.31556 D7 0.62500 0.00000 0.00000 0.00004 0.00004 0.62503 D8 -3.10270 0.00000 0.00000 0.00002 0.00002 -3.10268 D9 2.87104 0.00000 0.00000 -0.00001 -0.00001 2.87103 D10 0.31556 0.00000 0.00000 0.00001 0.00001 0.31556 D11 -0.62500 0.00000 0.00000 -0.00004 -0.00004 -0.62503 D12 3.10270 0.00000 0.00000 -0.00002 -0.00002 3.10268 D13 -2.87104 0.00000 0.00000 0.00001 0.00001 -2.87103 D14 -0.31556 0.00000 0.00000 -0.00001 -0.00001 -0.31556 D15 0.62500 0.00000 0.00000 0.00004 0.00004 0.62503 D16 -3.10270 0.00000 0.00000 0.00002 0.00002 -3.10268 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000098 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-2.859100D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,11) 2.6768 -DE/DX = 0.0 ! ! R5 R(1,12) 2.6768 -DE/DX = 0.0 ! ! R6 R(1,13) 2.7769 -DE/DX = 0.0 ! ! R7 R(1,15) 2.7769 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R9 R(3,6) 1.076 -DE/DX = 0.0 ! ! R10 R(3,9) 2.6768 -DE/DX = 0.0 ! ! R11 R(3,11) 2.0205 -DE/DX = 0.0 ! ! R12 R(3,13) 2.3923 -DE/DX = 0.0 ! ! R13 R(3,14) 2.4572 -DE/DX = 0.0 ! ! R14 R(4,7) 1.0742 -DE/DX = 0.0 ! ! R15 R(4,8) 1.076 -DE/DX = 0.0 ! ! R16 R(4,9) 2.6768 -DE/DX = 0.0 ! ! R17 R(4,12) 2.0205 -DE/DX = 0.0 ! ! R18 R(4,15) 2.3923 -DE/DX = 0.0 ! ! R19 R(4,16) 2.4572 -DE/DX = 0.0 ! ! R20 R(5,9) 2.7769 -DE/DX = 0.0 ! ! R21 R(5,11) 2.3923 -DE/DX = 0.0 ! ! R22 R(6,11) 2.4572 -DE/DX = 0.0 ! ! R23 R(7,9) 2.7769 -DE/DX = 0.0 ! ! R24 R(7,12) 2.3923 -DE/DX = 0.0 ! ! R25 R(8,12) 2.4572 -DE/DX = 0.0 ! ! R26 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R27 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R28 R(9,12) 1.3892 -DE/DX = 0.0 ! ! R29 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R30 R(11,14) 1.076 -DE/DX = 0.0 ! ! R31 R(12,15) 1.0742 -DE/DX = 0.0 ! ! R32 R(12,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1908 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.1908 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.5028 -DE/DX = 0.0 ! ! A4 A(1,3,5) 118.8744 -DE/DX = 0.0 ! ! A5 A(1,3,6) 119.007 -DE/DX = 0.0 ! ! A6 A(5,3,6) 113.8194 -DE/DX = 0.0 ! ! A7 A(1,4,7) 118.8744 -DE/DX = 0.0 ! ! A8 A(1,4,8) 119.0071 -DE/DX = 0.0 ! ! A9 A(7,4,8) 113.8194 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.1908 -DE/DX = 0.0 ! ! A11 A(10,9,12) 118.1908 -DE/DX = 0.0 ! ! A12 A(11,9,12) 120.5028 -DE/DX = 0.0 ! ! A13 A(9,11,13) 118.8744 -DE/DX = 0.0 ! ! A14 A(9,11,14) 119.0071 -DE/DX = 0.0 ! ! A15 A(13,11,14) 113.8194 -DE/DX = 0.0 ! ! A16 A(9,12,15) 118.8744 -DE/DX = 0.0 ! ! A17 A(9,12,16) 119.0071 -DE/DX = 0.0 ! ! A18 A(15,12,16) 113.8194 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) 164.4985 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) 18.0801 -DE/DX = 0.0 ! ! D3 D(4,1,3,5) -35.8096 -DE/DX = 0.0 ! ! D4 D(4,1,3,6) 177.7719 -DE/DX = 0.0 ! ! D5 D(2,1,4,7) -164.4986 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -18.08 -DE/DX = 0.0 ! ! D7 D(3,1,4,7) 35.8096 -DE/DX = 0.0 ! ! D8 D(3,1,4,8) -177.7719 -DE/DX = 0.0 ! ! D9 D(10,9,11,13) 164.4986 -DE/DX = 0.0 ! ! D10 D(10,9,11,14) 18.08 -DE/DX = 0.0 ! ! D11 D(12,9,11,13) -35.8096 -DE/DX = 0.0 ! ! D12 D(12,9,11,14) 177.7718 -DE/DX = 0.0 ! ! D13 D(10,9,12,15) -164.4986 -DE/DX = 0.0 ! ! D14 D(10,9,12,16) -18.08 -DE/DX = 0.0 ! ! D15 D(11,9,12,15) 35.8096 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 11 21:51:48 2009.