Entering Link 1 = C:\G09W\l1.exe PID= 2736. 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 14-Dec-2009 ****************************************** %mem=250MB %chk=C:\Documents and Settings\lo07\My Documents\physical comp lab\chair_ts_1.ch k --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=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=4,11=1,18=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=1,11=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; ---------- chair ts 1 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.17555 -0.75367 1.38954 H 0.29889 -1.82166 1.35641 C -1.11685 -0.25194 1.46747 H -1.30015 0.80562 1.50337 C 1.31913 0.03309 1.3516 H 2.29635 -0.40395 1.29122 H -1.96871 -0.90309 1.4941 H 1.25657 1.10512 1.38176 C -0.06823 0.45325 -0.56172 H -0.24192 1.51472 -0.5559 C 1.24744 0.01135 -0.60453 H 1.48057 -1.03694 -0.61229 C -1.17435 -0.38547 -0.52595 H -2.17188 0.00629 -0.49348 H 2.06832 0.70115 -0.63107 H -1.06123 -1.45377 -0.5298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3886 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3886 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.3073 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.3897 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.4064 calculate D2E/DX2 analytically ! ! R7 R(1,13) 2.3721 calculate D2E/DX2 analytically ! ! R8 R(1,16) 2.3882 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0739 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.0726 calculate D2E/DX2 analytically ! ! R11 R(3,9) 2.3905 calculate D2E/DX2 analytically ! ! R12 R(3,13) 1.9987 calculate D2E/DX2 analytically ! ! R13 R(3,14) 2.2417 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.3316 calculate D2E/DX2 analytically ! ! R15 R(4,9) 2.4303 calculate D2E/DX2 analytically ! ! R16 R(4,13) 2.3564 calculate D2E/DX2 analytically ! ! R17 R(5,6) 1.0722 calculate D2E/DX2 analytically ! ! R18 R(5,8) 1.0743 calculate D2E/DX2 analytically ! ! R19 R(5,9) 2.4004 calculate D2E/DX2 analytically ! ! R20 R(5,11) 1.9576 calculate D2E/DX2 analytically ! ! R21 R(5,12) 2.2423 calculate D2E/DX2 analytically ! ! R22 R(5,15) 2.2223 calculate D2E/DX2 analytically ! ! R23 R(6,11) 2.206 calculate D2E/DX2 analytically ! ! R24 R(7,13) 2.2315 calculate D2E/DX2 analytically ! ! R25 R(8,9) 2.4407 calculate D2E/DX2 analytically ! ! R26 R(8,11) 2.2676 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.3886 calculate D2E/DX2 analytically ! ! R29 R(9,13) 1.3886 calculate D2E/DX2 analytically ! ! R30 R(11,12) 1.0739 calculate D2E/DX2 analytically ! ! R31 R(11,15) 1.0726 calculate D2E/DX2 analytically ! ! R32 R(13,14) 1.0722 calculate D2E/DX2 analytically ! ! R33 R(13,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.855 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 117.859 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 124.2861 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.1015 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 121.4171 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 117.4814 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 121.4118 calculate D2E/DX2 analytically ! ! A8 A(1,5,8) 121.1094 calculate D2E/DX2 analytically ! ! A9 A(6,5,8) 117.4787 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 117.855 calculate D2E/DX2 analytically ! ! A11 A(10,9,13) 117.859 calculate D2E/DX2 analytically ! ! A12 A(11,9,13) 124.2861 calculate D2E/DX2 analytically ! ! A13 A(9,11,12) 121.1015 calculate D2E/DX2 analytically ! ! A14 A(9,11,15) 121.4171 calculate D2E/DX2 analytically ! ! A15 A(12,11,15) 117.4814 calculate D2E/DX2 analytically ! ! A16 A(9,13,14) 121.4118 calculate D2E/DX2 analytically ! ! A17 A(9,13,16) 121.1094 calculate D2E/DX2 analytically ! ! A18 A(14,13,16) 117.4787 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) 0.0 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) 180.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,8) 180.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) 180.0 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(10,9,11,12) 180.0 calculate D2E/DX2 analytically ! ! D10 D(10,9,11,15) 0.0 calculate D2E/DX2 analytically ! ! D11 D(13,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D12 D(13,9,11,15) 180.0 calculate D2E/DX2 analytically ! ! D13 D(10,9,13,14) 0.0 calculate D2E/DX2 analytically ! ! D14 D(10,9,13,16) 180.0 calculate D2E/DX2 analytically ! ! D15 D(11,9,13,14) -180.0 calculate D2E/DX2 analytically ! ! D16 D(11,9,13,16) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 77 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 0.175551 -0.753674 1.389543 2 1 0 0.298894 -1.821659 1.356407 3 6 0 -1.116850 -0.251945 1.467469 4 1 0 -1.300145 0.805621 1.503371 5 6 0 1.319135 0.033091 1.351596 6 1 0 2.296350 -0.403950 1.291221 7 1 0 -1.968710 -0.903092 1.494097 8 1 0 1.256574 1.105122 1.381763 9 6 0 -0.068234 0.453253 -0.561724 10 1 0 -0.241922 1.514716 -0.555898 11 6 0 1.247438 0.011351 -0.604533 12 1 0 1.480570 -1.036944 -0.612287 13 6 0 -1.174348 -0.385467 -0.525945 14 1 0 -2.171880 0.006292 -0.493478 15 1 0 2.068318 0.701148 -0.631074 16 1 0 -1.061232 -1.453767 -0.529805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075595 0.000000 3 C 1.388562 2.116759 0.000000 4 H 2.149892 3.079144 1.073933 0.000000 5 C 1.388604 2.116840 2.455339 2.735044 0.000000 6 H 2.151688 2.450302 3.421126 3.800375 1.072194 7 H 2.152002 2.450460 1.072552 1.834875 3.421501 8 H 2.150300 3.079585 2.735345 2.577072 1.074279 9 C 2.307282 2.998206 2.390507 2.430306 2.400442 10 H 3.017386 3.883400 2.824996 2.421413 2.875873 11 C 2.389674 2.846919 3.154738 3.400633 1.957562 12 H 2.406375 2.426498 3.418800 3.950118 2.242292 13 C 2.372109 2.788609 1.998708 2.356404 3.149255 14 H 3.103829 3.587229 2.241671 2.320831 3.948696 15 H 3.127613 3.666810 3.931610 3.989149 2.222285 16 H 2.388234 2.354376 2.331646 3.048889 3.378840 6 7 8 9 10 6 H 0.000000 7 H 4.298958 0.000000 8 H 1.834839 3.801052 0.000000 9 C 3.124014 3.110929 2.440736 0.000000 10 H 3.679125 3.609719 2.483503 1.075595 0.000000 11 C 2.206031 3.947665 2.267552 1.388562 2.116759 12 H 2.165531 4.043798 2.935108 2.149892 3.079144 13 C 3.917676 2.231482 3.430829 1.388604 2.116840 14 H 4.828927 2.195156 4.059342 2.151688 2.450302 15 H 2.229004 4.836065 2.207631 2.152002 2.450460 16 H 3.961264 2.285375 3.946420 2.150300 3.079585 11 12 13 14 15 11 C 0.000000 12 H 1.073933 0.000000 13 C 2.455339 2.735044 0.000000 14 H 3.421126 3.800375 1.072194 0.000000 15 H 1.072552 1.834875 3.421501 4.298958 0.000000 16 H 2.735345 2.577072 1.074279 1.834839 3.801052 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017930 -1.086217 -0.372519 2 1 0 -0.044014 -1.302274 -1.425868 3 6 0 -1.229506 -0.951981 0.292437 4 1 0 -1.264306 -0.736411 1.343936 5 6 0 1.225110 -0.959787 0.233361 6 1 0 2.133200 -1.072777 -0.325392 7 1 0 -2.164493 -1.059126 -0.222040 8 1 0 1.312015 -0.744537 1.282260 9 6 0 -0.002785 1.098307 0.369891 10 1 0 -0.026192 1.343248 1.416964 11 6 0 1.238618 0.941572 -0.232151 12 1 0 1.322752 0.696956 -1.274465 13 6 0 -1.215942 0.959528 -0.291329 14 1 0 -2.149223 1.091042 0.219838 15 1 0 2.148370 1.059622 0.323532 16 1 0 -1.253495 0.715726 -1.336904 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0305958 4.3737354 2.8053596 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 240.0583617456 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) = -231.512655373 A.U. after 13 cycles Convg = 0.5784D-08 -V/T = 1.9994 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= 7.88D-02 1.49D-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= 4.56D-03 2.18D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 5.82D-05 1.94D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 3.25D-07 1.25D-04. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 2.91D-09 1.04D-05. 7 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 2.52D-11 9.07D-07. Inverted reduced A of dimension 232 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 -- -11.17192 -11.17146 -11.16853 -11.16796 -11.14473 Alpha occ. eigenvalues -- -11.14296 -1.13429 -1.00939 -0.98856 -0.85630 Alpha occ. eigenvalues -- -0.77612 -0.76858 -0.65378 -0.63427 -0.62846 Alpha occ. eigenvalues -- -0.58688 -0.54583 -0.50868 -0.50795 -0.50096 Alpha occ. eigenvalues -- -0.49825 -0.31067 -0.24618 Alpha virt. eigenvalues -- 0.17204 0.18653 0.25802 0.27433 0.28320 Alpha virt. eigenvalues -- 0.28534 0.33384 0.34062 0.36538 0.37265 Alpha virt. eigenvalues -- 0.37987 0.39488 0.43543 0.53062 0.55552 Alpha virt. eigenvalues -- 0.56400 0.62443 0.90142 0.91008 0.93432 Alpha virt. eigenvalues -- 0.94441 0.94816 1.00087 1.02982 1.05212 Alpha virt. eigenvalues -- 1.06402 1.08648 1.11889 1.21800 1.22483 Alpha virt. eigenvalues -- 1.23861 1.29094 1.30029 1.33208 1.34678 Alpha virt. eigenvalues -- 1.35628 1.37840 1.42228 1.42274 1.43472 Alpha virt. eigenvalues -- 1.49114 1.55861 1.61380 1.64670 1.79285 Alpha virt. eigenvalues -- 1.84927 1.95990 2.20182 2.23096 2.31708 Alpha virt. eigenvalues -- 2.88016 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.583844 0.404362 0.493649 -0.048599 0.477589 -0.045970 2 H 0.404362 0.449716 -0.039535 0.001754 -0.039691 -0.001196 3 C 0.493649 -0.039535 5.471539 0.402216 -0.098776 0.002519 4 H -0.048599 0.001754 0.402216 0.457776 0.002295 -0.000003 5 C 0.477589 -0.039691 -0.098776 0.002295 5.498907 0.392986 6 H -0.045970 -0.001196 0.002519 -0.000003 0.392986 0.451584 7 H -0.046273 -0.001186 0.391707 -0.019043 0.002516 -0.000045 8 H -0.048592 0.001754 0.002568 0.001148 0.403794 -0.018734 9 C -0.252733 0.003228 -0.123999 -0.006820 -0.123065 0.002482 10 H 0.003083 -0.000015 0.001544 0.001005 0.002028 -0.000006 11 C -0.124103 0.001894 -0.020125 0.000874 0.000893 -0.017017 12 H -0.009108 0.001184 0.000933 0.000005 -0.031790 -0.001893 13 C -0.126830 0.001295 -0.007100 -0.022483 -0.020518 0.000231 14 H 0.001898 0.000025 -0.012489 -0.000775 0.000194 0.000001 15 H 0.002526 0.000000 0.000203 -0.000007 -0.015626 -0.002727 16 H -0.008627 0.001107 -0.025018 0.001530 0.000923 -0.000010 7 8 9 10 11 12 1 C -0.046273 -0.048592 -0.252733 0.003083 -0.124103 -0.009108 2 H -0.001186 0.001754 0.003228 -0.000015 0.001894 0.001184 3 C 0.391707 0.002568 -0.123999 0.001544 -0.020125 0.000933 4 H -0.019043 0.001148 -0.006820 0.001005 0.000874 0.000005 5 C 0.002516 0.403794 -0.123065 0.002028 0.000893 -0.031790 6 H -0.000045 -0.018734 0.002482 -0.000006 -0.017017 -0.001893 7 H 0.449485 -0.000006 0.001877 0.000016 0.000201 -0.000008 8 H -0.000006 0.462195 -0.007542 0.001054 -0.028919 0.002208 9 C 0.001877 -0.007542 5.572872 0.404807 0.477162 -0.048503 10 H 0.000016 0.001054 0.404807 0.449900 -0.039528 0.001751 11 C 0.000201 -0.028919 0.477162 -0.039528 5.500518 0.404802 12 H -0.000008 0.002208 -0.048503 0.001751 0.404802 0.465251 13 C -0.013547 0.000925 0.493622 -0.039323 -0.099842 0.002729 14 H -0.003065 -0.000006 -0.045840 -0.001220 0.002513 -0.000006 15 H 0.000001 -0.001698 -0.045527 -0.001230 0.392510 -0.018864 16 H -0.000838 0.000005 -0.048446 0.001749 0.002439 0.001143 13 14 15 16 1 C -0.126830 0.001898 0.002526 -0.008627 2 H 0.001295 0.000025 0.000000 0.001107 3 C -0.007100 -0.012489 0.000203 -0.025018 4 H -0.022483 -0.000775 -0.000007 0.001530 5 C -0.020518 0.000194 -0.015626 0.000923 6 H 0.000231 0.000001 -0.002727 -0.000010 7 H -0.013547 -0.003065 0.000001 -0.000838 8 H 0.000925 -0.000006 -0.001698 0.000005 9 C 0.493622 -0.045840 -0.045527 -0.048446 10 H -0.039323 -0.001220 -0.001230 0.001749 11 C -0.099842 0.002513 0.392510 0.002439 12 H 0.002729 -0.000006 -0.018864 0.001143 13 C 5.477603 0.391300 0.002514 0.403184 14 H 0.391300 0.448327 -0.000044 -0.019149 15 H 0.002514 -0.000044 0.450236 -0.000003 16 H 0.403184 -0.019149 -0.000003 0.460703 Mulliken atomic charges: 1 1 C -0.256115 2 H 0.215302 3 C -0.439834 4 H 0.229127 5 C -0.452660 6 H 0.237799 7 H 0.238210 8 H 0.229847 9 C -0.253576 10 H 0.214388 11 C -0.454272 12 H 0.230164 13 C -0.443759 14 H 0.238336 15 H 0.237737 16 H 0.229308 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040814 3 C 0.027502 5 C 0.014985 9 C -0.039189 11 C 0.013630 13 C 0.023886 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.475373 2 H 0.438294 3 C -0.834119 4 H 0.362819 5 C -0.834511 6 H 0.493053 7 H 0.499934 8 H 0.355057 9 C -0.486576 10 H 0.441956 11 C -0.832776 12 H 0.348484 13 C -0.833874 14 H 0.503228 15 H 0.498079 16 H 0.356325 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.037079 2 H 0.000000 3 C 0.028635 4 H 0.000000 5 C 0.013600 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.044620 10 H 0.000000 11 C 0.013787 12 H 0.000000 13 C 0.025679 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 524.6155 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1061 Y= -0.0141 Z= 0.0098 Tot= 0.1075 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2991 YY= -48.6467 ZZ= -36.1606 XY= -0.0654 XZ= 0.0068 YZ= 1.5812 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4031 YY= -8.9446 ZZ= 3.5415 XY= -0.0654 XZ= 0.0068 YZ= 1.5812 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5629 YYY= 0.1081 ZZZ= 0.0797 XYY= -0.3649 XXY= 0.0520 XXZ= 0.0456 XZZ= 0.0183 YZZ= -0.1174 YYZ= 0.2431 XYZ= 0.2059 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8441 YYYY= -333.2860 ZZZZ= -92.1988 XXXY= -0.2620 XXXZ= 0.0953 YYYX= -0.2210 YYYZ= 5.4680 ZZZX= 0.0161 ZZZY= 3.6174 XXYY= -108.9586 XXZZ= -69.7913 YYZZ= -64.8920 XXYZ= 5.1954 YYXZ= -0.0275 ZZXY= -0.0279 N-N= 2.400583617456D+02 E-N=-1.018547423510D+03 KE= 2.316507702269D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 76.124 -0.071 53.854 -0.011 -0.355 50.398 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 0.004795195 -0.020786588 0.145468793 2 1 0.000021143 0.000164086 0.000895750 3 6 0.026315796 -0.022017219 -0.014003371 4 1 -0.000999340 -0.003392082 0.014758741 5 6 -0.017825373 -0.017507986 -0.017582289 6 1 0.000396983 -0.000296742 0.019130978 7 1 0.001640493 -0.000233358 0.017155821 8 1 0.002974082 -0.003239344 0.020441050 9 6 -0.012448426 0.018861018 -0.141966694 10 1 -0.000070615 -0.000141424 -0.000995882 11 6 -0.020456527 0.013373056 0.019317184 12 1 0.000752912 0.003217088 -0.022774848 13 6 0.019833883 0.028964372 0.011648958 14 1 -0.000015763 0.000358745 -0.016785257 15 1 -0.001342653 -0.000242896 -0.018142887 16 1 -0.003571788 0.002919275 -0.016566046 ------------------------------------------------------------------- Cartesian Forces: Max 0.145468793 RMS 0.032177124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059676759 RMS 0.014563470 Search for a saddle point. Step number 1 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.07293 0.00781 0.01621 0.01804 0.01917 Eigenvalues --- 0.01934 0.02066 0.02223 0.02299 0.02512 Eigenvalues --- 0.02791 0.02944 0.03164 0.04262 0.05839 Eigenvalues --- 0.07347 0.07840 0.10330 0.10463 0.10738 Eigenvalues --- 0.11794 0.12025 0.12393 0.12499 0.15114 Eigenvalues --- 0.15301 0.17146 0.17373 0.26528 0.35879 Eigenvalues --- 0.35903 0.37018 0.37903 0.37971 0.39099 Eigenvalues --- 0.39150 0.39540 0.40064 0.40329 0.44903 Eigenvalues --- 0.46562 0.488711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R12 D5 D7 D10 1 0.36237 -0.35794 0.23023 0.22967 0.22852 D12 D4 D15 D2 D13 1 0.22692 0.22361 0.22346 0.22306 0.22186 RFO step: Lambda0=1.714831261D-04 Lambda=-7.59225661D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.397 Iteration 1 RMS(Cart)= 0.03241995 RMS(Int)= 0.00089282 Iteration 2 RMS(Cart)= 0.00082050 RMS(Int)= 0.00058804 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00058804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03258 -0.00019 0.00000 -0.00039 -0.00039 2.03219 R2 2.62400 -0.03537 0.00000 -0.01442 -0.01486 2.60914 R3 2.62408 -0.02781 0.00000 -0.01420 -0.01464 2.60945 R4 4.36013 0.05968 0.00000 0.15319 0.15333 4.51346 R5 4.51583 0.01560 0.00000 0.05214 0.05238 4.56821 R6 4.54739 0.00322 0.00000 0.02749 0.02821 4.57560 R7 4.48264 0.01879 0.00000 0.05598 0.05628 4.53892 R8 4.51311 0.00525 0.00000 0.03202 0.03275 4.54586 R9 2.02944 0.00100 0.00000 -0.00091 -0.00090 2.02854 R10 2.02683 -0.00968 0.00000 -0.00455 -0.00421 2.02262 R11 4.51740 0.01770 0.00000 0.05234 0.05269 4.57009 R12 3.77701 0.00909 0.00000 -0.01811 -0.01794 3.75907 R13 4.23614 0.01953 0.00000 0.04751 0.04679 4.28294 R14 4.40617 -0.00792 0.00000 -0.01968 -0.02003 4.38614 R15 4.59261 0.00398 0.00000 0.02677 0.02743 4.62005 R16 4.45296 -0.00879 0.00000 -0.02387 -0.02418 4.42878 R17 2.02615 -0.00892 0.00000 -0.00406 -0.00377 2.02238 R18 2.03009 -0.00299 0.00000 -0.00298 -0.00295 2.02715 R19 4.53618 0.01524 0.00000 0.05054 0.05084 4.58701 R20 3.69926 0.00810 0.00000 -0.00204 -0.00203 3.69723 R21 4.23732 0.00049 0.00000 0.00752 0.00709 4.24441 R22 4.19951 0.01694 0.00000 0.04924 0.04866 4.24817 R23 4.16879 0.01803 0.00000 0.05280 0.05221 4.22100 R24 4.21689 0.02006 0.00000 0.04949 0.04876 4.26565 R25 4.61232 0.00228 0.00000 0.02360 0.02427 4.63659 R26 4.28505 -0.00085 0.00000 0.00280 0.00242 4.28747 R27 2.03258 -0.00013 0.00000 -0.00048 -0.00048 2.03210 R28 2.62400 -0.02728 0.00000 -0.01381 -0.01428 2.60972 R29 2.62408 -0.03497 0.00000 -0.01414 -0.01462 2.60947 R30 2.02944 -0.00382 0.00000 -0.00333 -0.00328 2.02616 R31 2.02683 -0.00876 0.00000 -0.00402 -0.00373 2.02310 R32 2.02615 -0.00922 0.00000 -0.00418 -0.00384 2.02232 R33 2.03009 -0.00037 0.00000 -0.00173 -0.00171 2.02838 A1 2.05696 0.00410 0.00000 0.00957 0.00976 2.06672 A2 2.05703 0.00411 0.00000 0.01006 0.01025 2.06728 A3 2.16920 -0.00821 0.00000 -0.01963 -0.02077 2.14843 A4 2.11362 0.00158 0.00000 -0.00659 -0.00795 2.10567 A5 2.11913 -0.00267 0.00000 0.00616 0.00548 2.12461 A6 2.05044 0.00109 0.00000 0.00043 -0.00028 2.05016 A7 2.11904 -0.00107 0.00000 0.00493 0.00435 2.12338 A8 2.11376 0.00113 0.00000 -0.00533 -0.00657 2.10719 A9 2.05039 -0.00006 0.00000 0.00040 -0.00015 2.05024 A10 2.05696 0.00457 0.00000 0.01035 0.01053 2.06749 A11 2.05703 0.00445 0.00000 0.00994 0.01012 2.06715 A12 2.16920 -0.00902 0.00000 -0.02029 -0.02140 2.14780 A13 2.11362 0.00087 0.00000 -0.00571 -0.00699 2.10663 A14 2.11913 -0.00082 0.00000 0.00510 0.00452 2.12365 A15 2.05044 -0.00004 0.00000 0.00061 0.00007 2.05051 A16 2.11904 -0.00215 0.00000 0.00662 0.00593 2.12497 A17 2.11376 0.00108 0.00000 -0.00737 -0.00878 2.10498 A18 2.05039 0.00107 0.00000 0.00076 0.00008 2.05047 D1 -3.14159 -0.00903 0.00000 -0.03845 -0.03853 3.10306 D2 0.00000 0.00684 0.00000 0.04300 0.04316 0.04316 D3 0.00000 -0.02387 0.00000 -0.08176 -0.08110 -0.08110 D4 3.14159 -0.00800 0.00000 -0.00031 0.00059 -3.14101 D5 0.00000 -0.01013 0.00000 -0.03862 -0.03869 -0.03869 D6 3.14159 0.00954 0.00000 0.03705 0.03718 -3.10441 D7 3.14159 0.00470 0.00000 0.00469 0.00390 -3.13770 D8 0.00000 0.02438 0.00000 0.08035 0.07977 0.07977 D9 -3.14159 0.00969 0.00000 0.03726 0.03740 -3.10419 D10 0.00000 -0.01023 0.00000 -0.03876 -0.03882 -0.03882 D11 0.00000 0.02452 0.00000 0.08021 0.07962 0.07962 D12 3.14159 0.00460 0.00000 0.00418 0.00341 -3.13819 D13 0.00000 0.00690 0.00000 0.04323 0.04339 0.04339 D14 3.14159 -0.00922 0.00000 -0.03848 -0.03855 3.10304 D15 -3.14159 -0.00793 0.00000 0.00028 0.00117 -3.14042 D16 0.00000 -0.02405 0.00000 -0.08143 -0.08076 -0.08076 Item Value Threshold Converged? Maximum Force 0.059677 0.000450 NO RMS Force 0.014563 0.000300 NO Maximum Displacement 0.099943 0.001800 NO RMS Displacement 0.032857 0.001200 NO Predicted change in Energy=-2.750325D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181614 -0.776435 1.423268 2 1 0 0.309221 -1.844133 1.409295 3 6 0 -1.101689 -0.268604 1.462915 4 1 0 -1.269752 0.790406 1.513489 5 6 0 1.306363 0.021416 1.351525 6 1 0 2.290779 -0.397102 1.318419 7 1 0 -1.958473 -0.907637 1.519030 8 1 0 1.224252 1.090030 1.396793 9 6 0 -0.071530 0.476479 -0.594323 10 1 0 -0.242282 1.538119 -0.605182 11 6 0 1.231610 0.019410 -0.603536 12 1 0 1.442981 -1.031468 -0.627739 13 6 0 -1.164337 -0.364642 -0.522991 14 1 0 -2.165863 0.012417 -0.518316 15 1 0 2.062893 0.691950 -0.656388 16 1 0 -1.036281 -1.430109 -0.545536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075387 0.000000 3 C 1.380699 2.115616 0.000000 4 H 2.137661 3.073240 1.073455 0.000000 5 C 1.380860 2.116105 2.428010 2.693316 0.000000 6 H 2.145568 2.455346 3.397974 3.758405 1.070200 7 H 2.146242 2.455911 1.070323 1.832407 3.398581 8 H 2.138103 3.073556 2.694487 2.514647 1.072719 9 C 2.388420 3.089449 2.418390 2.444823 2.427343 10 H 3.106680 3.975161 2.877474 2.470534 2.920170 11 C 2.417394 2.893972 3.130089 3.366458 1.956490 12 H 2.421305 2.468875 3.380554 3.906790 2.246045 13 C 2.401891 2.844994 1.989214 2.343608 3.125253 14 H 3.146853 3.645339 2.266433 2.352979 3.943696 15 H 3.165491 3.711351 3.927937 3.978013 2.248036 16 H 2.405565 2.408973 2.321045 3.037232 3.345705 6 7 8 9 10 6 H 0.000000 7 H 4.284510 0.000000 8 H 1.831716 3.759701 0.000000 9 C 3.162630 3.153188 2.453577 0.000000 10 H 3.723133 3.665967 2.521787 1.075339 0.000000 11 C 2.233659 3.942249 2.268831 1.381004 2.116327 12 H 2.215562 4.024157 2.940634 2.137467 3.073012 13 C 3.915312 2.257287 3.392196 1.380870 2.115997 14 H 4.837660 2.245059 4.040021 2.146477 2.456721 15 H 2.266678 4.843811 2.253294 2.146169 2.456106 16 H 3.951045 2.320743 3.903043 2.137336 3.073169 11 12 13 14 15 11 C 0.000000 12 H 1.072198 0.000000 13 C 2.427868 2.693276 0.000000 14 H 3.398549 3.758381 1.070164 0.000000 15 H 1.070577 1.831743 3.398410 4.285231 0.000000 16 H 2.692173 2.512451 1.073371 1.832370 3.757699 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017278 -1.133688 -0.359812 2 1 0 -0.040196 -1.394302 -1.402891 3 6 0 -1.217127 -0.944683 0.296670 4 1 0 -1.237100 -0.718355 1.345804 5 6 0 1.210347 -0.956295 0.247016 6 1 0 2.126805 -1.105841 -0.285026 7 1 0 -2.156730 -1.088958 -0.195186 8 1 0 1.276976 -0.729282 1.293320 9 6 0 -0.000563 1.144560 0.357025 10 1 0 -0.020045 1.431077 1.393308 11 6 0 1.224648 0.937142 -0.245474 12 1 0 1.287402 0.683926 -1.285451 13 6 0 -1.202646 0.954332 -0.295363 14 1 0 -2.140556 1.122439 0.191788 15 1 0 2.143581 1.088572 0.282511 16 1 0 -1.224419 0.702512 -1.338549 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9049313 4.4583389 2.7946966 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 239.9539428545 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) = -231.540128667 A.U. after 12 cycles Convg = 0.3818D-08 -V/T = 1.9994 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 0.004928741 -0.018686869 0.121923514 2 1 -0.000004029 0.000152367 0.000261891 3 6 0.016922765 -0.016517539 -0.015071982 4 1 -0.001824285 -0.003076109 0.014123886 5 6 -0.011193395 -0.012907576 -0.017511568 6 1 0.001797701 -0.000575751 0.016575259 7 1 -0.000005958 -0.000946126 0.015119017 8 1 0.003590720 -0.001972078 0.018987702 9 6 -0.009909590 0.017299117 -0.118828168 10 1 -0.000025938 -0.000128188 -0.000321757 11 6 -0.012957422 0.010720787 0.018592545 12 1 0.001830797 0.002136013 -0.021110862 13 6 0.012444848 0.021329067 0.013499701 14 1 -0.001496331 0.000592275 -0.014701331 15 1 0.000098874 0.000474193 -0.015849883 16 1 -0.004197498 0.002106415 -0.015687964 ------------------------------------------------------------------- Cartesian Forces: Max 0.121923514 RMS 0.026945709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.047209970 RMS 0.011165930 Search for a saddle point. Step number 2 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.07281 0.00955 0.01621 0.01805 0.01916 Eigenvalues --- 0.01934 0.02044 0.02190 0.02296 0.02511 Eigenvalues --- 0.02795 0.02944 0.03195 0.04260 0.05835 Eigenvalues --- 0.07125 0.07897 0.10321 0.10438 0.10721 Eigenvalues --- 0.11774 0.11995 0.12372 0.12488 0.15106 Eigenvalues --- 0.15293 0.17134 0.17369 0.26521 0.35872 Eigenvalues --- 0.35890 0.37006 0.37897 0.37958 0.39097 Eigenvalues --- 0.39142 0.39535 0.40060 0.40326 0.44865 Eigenvalues --- 0.46558 0.489451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R12 D5 D7 D10 1 0.36269 -0.35611 0.23058 0.22938 0.22887 D12 D4 D15 D2 D13 1 0.22666 0.22353 0.22334 0.22120 0.22000 RFO step: Lambda0=1.013153807D-04 Lambda=-5.98442332D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.398 Iteration 1 RMS(Cart)= 0.02994262 RMS(Int)= 0.00085115 Iteration 2 RMS(Cart)= 0.00076326 RMS(Int)= 0.00059079 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00059079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03219 -0.00016 0.00000 -0.00043 -0.00043 2.03176 R2 2.60914 -0.02254 0.00000 -0.00631 -0.00670 2.60244 R3 2.60945 -0.01736 0.00000 -0.00663 -0.00703 2.60242 R4 4.51346 0.04721 0.00000 0.14358 0.14372 4.65718 R5 4.56821 0.01365 0.00000 0.05079 0.05094 4.61915 R6 4.57560 0.00474 0.00000 0.03801 0.03873 4.61433 R7 4.53892 0.01623 0.00000 0.05487 0.05507 4.59398 R8 4.54586 0.00628 0.00000 0.04162 0.04233 4.58819 R9 2.02854 0.00054 0.00000 -0.00092 -0.00091 2.02763 R10 2.02262 -0.00608 0.00000 -0.00190 -0.00159 2.02103 R11 4.57009 0.01536 0.00000 0.05120 0.05145 4.62154 R12 3.75907 0.00509 0.00000 -0.02284 -0.02271 3.73636 R13 4.28294 0.01526 0.00000 0.04434 0.04374 4.32667 R14 4.38614 -0.00642 0.00000 -0.01767 -0.01802 4.36811 R15 4.62005 0.00507 0.00000 0.03557 0.03623 4.65628 R16 4.42878 -0.00723 0.00000 -0.02206 -0.02237 4.40641 R17 2.02238 -0.00560 0.00000 -0.00163 -0.00138 2.02101 R18 2.02715 -0.00200 0.00000 -0.00193 -0.00190 2.02524 R19 4.58701 0.01337 0.00000 0.04906 0.04926 4.63627 R20 3.69723 0.00446 0.00000 -0.00902 -0.00902 3.68821 R21 4.24441 0.00043 0.00000 0.00815 0.00775 4.25216 R22 4.24817 0.01351 0.00000 0.04654 0.04604 4.29421 R23 4.22100 0.01444 0.00000 0.05015 0.04964 4.27064 R24 4.26565 0.01574 0.00000 0.04634 0.04573 4.31139 R25 4.63659 0.00383 0.00000 0.03345 0.03412 4.67071 R26 4.28747 -0.00072 0.00000 0.00333 0.00297 4.29044 R27 2.03210 -0.00012 0.00000 -0.00050 -0.00050 2.03159 R28 2.60972 -0.01701 0.00000 -0.00644 -0.00687 2.60285 R29 2.60947 -0.02227 0.00000 -0.00617 -0.00659 2.60287 R30 2.02616 -0.00253 0.00000 -0.00204 -0.00199 2.02417 R31 2.02310 -0.00550 0.00000 -0.00164 -0.00139 2.02171 R32 2.02232 -0.00577 0.00000 -0.00167 -0.00136 2.02095 R33 2.02838 -0.00036 0.00000 -0.00134 -0.00131 2.02706 A1 2.06672 0.00331 0.00000 0.00781 0.00792 2.07464 A2 2.06728 0.00327 0.00000 0.00815 0.00827 2.07554 A3 2.14843 -0.00701 0.00000 -0.01752 -0.01850 2.12993 A4 2.10567 0.00006 0.00000 -0.00883 -0.01026 2.09541 A5 2.12461 -0.00158 0.00000 0.00389 0.00302 2.12762 A6 2.05016 0.00050 0.00000 -0.00089 -0.00172 2.04844 A7 2.12338 -0.00059 0.00000 0.00270 0.00192 2.12530 A8 2.10719 -0.00033 0.00000 -0.00779 -0.00914 2.09805 A9 2.05024 -0.00020 0.00000 -0.00008 -0.00080 2.04943 A10 2.06749 0.00357 0.00000 0.00835 0.00846 2.07595 A11 2.06715 0.00354 0.00000 0.00808 0.00818 2.07533 A12 2.14780 -0.00753 0.00000 -0.01795 -0.01892 2.12888 A13 2.10663 -0.00055 0.00000 -0.00809 -0.00948 2.09716 A14 2.12365 -0.00042 0.00000 0.00278 0.00200 2.12565 A15 2.05051 -0.00017 0.00000 0.00010 -0.00061 2.04990 A16 2.12497 -0.00122 0.00000 0.00412 0.00325 2.12822 A17 2.10498 -0.00032 0.00000 -0.00939 -0.01085 2.09413 A18 2.05047 0.00051 0.00000 -0.00059 -0.00140 2.04907 D1 3.10306 -0.00808 0.00000 -0.03925 -0.03925 3.06381 D2 0.04316 0.00698 0.00000 0.04716 0.04722 0.09038 D3 -0.08110 -0.01993 0.00000 -0.08251 -0.08184 -0.16295 D4 -3.14101 -0.00487 0.00000 0.00390 0.00463 -3.13638 D5 -0.03869 -0.00934 0.00000 -0.04352 -0.04352 -0.08221 D6 -3.10441 0.00859 0.00000 0.03905 0.03909 -3.06532 D7 -3.13770 0.00251 0.00000 -0.00024 -0.00090 -3.13860 D8 0.07977 0.02044 0.00000 0.08233 0.08171 0.16148 D9 -3.10419 0.00870 0.00000 0.03920 0.03924 -3.06495 D10 -0.03882 -0.00940 0.00000 -0.04356 -0.04355 -0.08236 D11 0.07962 0.02052 0.00000 0.08215 0.08154 0.16116 D12 -3.13819 0.00242 0.00000 -0.00060 -0.00125 -3.13943 D13 0.04339 0.00703 0.00000 0.04737 0.04742 0.09081 D14 3.10304 -0.00818 0.00000 -0.03918 -0.03918 3.06387 D15 -3.14042 -0.00478 0.00000 0.00443 0.00515 -3.13528 D16 -0.08076 -0.02000 0.00000 -0.08212 -0.08145 -0.16222 Item Value Threshold Converged? Maximum Force 0.047210 0.000450 NO RMS Force 0.011166 0.000300 NO Maximum Displacement 0.096172 0.001800 NO RMS Displacement 0.030312 0.001200 NO Predicted change in Energy=-2.172072D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187384 -0.796695 1.455589 2 1 0 0.319045 -1.863754 1.460186 3 6 0 -1.090974 -0.284496 1.456877 4 1 0 -1.245298 0.775164 1.524545 5 6 0 1.297812 0.010880 1.349330 6 1 0 2.288619 -0.391685 1.346066 7 1 0 -1.951700 -0.913233 1.544229 8 1 0 1.198009 1.076042 1.412892 9 6 0 -0.074301 0.497191 -0.625519 10 1 0 -0.242207 1.558729 -0.652479 11 6 0 1.220282 0.027527 -0.600775 12 1 0 1.411645 -1.025467 -0.644705 13 6 0 -1.158249 -0.345853 -0.518221 14 1 0 -2.163270 0.018861 -0.543203 15 1 0 2.060110 0.685239 -0.682404 16 1 0 -1.017399 -1.408353 -0.561685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075161 0.000000 3 C 1.377152 2.117126 0.000000 4 H 2.127927 3.068420 1.072975 0.000000 5 C 1.377142 2.117671 2.409380 2.661248 0.000000 6 H 2.142713 2.461551 3.383108 3.725851 1.069472 7 H 2.144089 2.463095 1.069481 1.830321 3.383976 8 H 2.128457 3.068748 2.663164 2.464294 1.071713 9 C 2.464474 3.174736 2.445614 2.463996 2.453410 10 H 3.190066 4.061004 2.926989 2.521825 2.962217 11 C 2.444351 2.938832 3.110175 3.339914 1.951716 12 H 2.441800 2.515366 3.350938 3.873921 2.250144 13 C 2.431031 2.898364 1.977195 2.331769 3.106000 14 H 3.191532 3.704011 2.289577 2.385424 3.944722 15 H 3.205346 3.757575 3.930170 3.975479 2.272400 16 H 2.427967 2.466057 2.311506 3.028538 3.320603 6 7 8 9 10 6 H 0.000000 7 H 4.276867 0.000000 8 H 1.829786 3.727617 0.000000 9 C 3.203224 3.197144 2.471631 0.000000 10 H 3.768737 3.722699 2.563780 1.075073 0.000000 11 C 2.259927 3.943037 2.270404 1.377368 2.118048 12 H 2.265818 4.014488 2.948845 2.127650 3.068119 13 C 3.919001 2.281488 3.361984 1.377381 2.117685 14 H 4.853577 2.295852 4.030154 2.144614 2.464472 15 H 2.307958 4.858768 2.299176 2.143434 2.462629 16 H 3.950049 2.356468 3.870298 2.127113 3.068019 11 12 13 14 15 11 C 0.000000 12 H 1.071143 0.000000 13 C 2.409074 2.661246 0.000000 14 H 3.384053 3.725714 1.069443 0.000000 15 H 1.069841 1.829876 3.383481 4.277894 0.000000 16 H 2.659040 2.460436 1.072676 1.830383 3.724079 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016637 -1.177892 -0.347128 2 1 0 -0.036581 -1.478342 -1.379263 3 6 0 -1.209036 -0.936811 0.298329 4 1 0 -1.215859 -0.705851 1.346129 5 6 0 1.199948 -0.951624 0.257225 6 1 0 2.123452 -1.137792 -0.248988 7 1 0 -2.152664 -1.117725 -0.171379 8 1 0 1.248009 -0.719748 1.302449 9 6 0 0.001772 1.187539 0.344268 10 1 0 -0.013882 1.510973 1.369415 11 6 0 1.215001 0.931495 -0.255448 12 1 0 1.258305 0.676471 -1.294887 13 6 0 -1.193656 0.948611 -0.296860 14 1 0 -2.135241 1.152954 0.167218 15 1 0 2.141771 1.116381 0.246026 16 1 0 -1.201667 0.694765 -1.339037 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7945368 4.5225154 2.7764703 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 239.6202807853 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) = -231.561765552 A.U. after 12 cycles Convg = 0.2004D-08 -V/T = 1.9994 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 0.004568472 -0.015985198 0.101324863 2 1 -0.000020044 0.000124671 -0.000317784 3 6 0.010654198 -0.012264587 -0.014311894 4 1 -0.002659680 -0.002692743 0.013168543 5 6 -0.006787083 -0.009483842 -0.015831992 6 1 0.002324536 -0.000554283 0.014032663 7 1 -0.000769609 -0.001190033 0.012908067 8 1 0.004203764 -0.001064937 0.017201367 9 6 -0.007908475 0.015014595 -0.098603313 10 1 0.000005564 -0.000087031 0.000284956 11 6 -0.007966654 0.008459689 0.016478561 12 1 0.002805419 0.001488324 -0.019139225 13 6 0.007581565 0.015535700 0.013275079 14 1 -0.002045393 0.000635308 -0.012495527 15 1 0.000809342 0.000671560 -0.013483009 16 1 -0.004795923 0.001392808 -0.014491354 ------------------------------------------------------------------- Cartesian Forces: Max 0.101324863 RMS 0.022416340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036715767 RMS 0.008612141 Search for a saddle point. Step number 3 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.07258 0.01148 0.01621 0.01805 0.01916 Eigenvalues --- 0.01936 0.02050 0.02173 0.02292 0.02507 Eigenvalues --- 0.02801 0.02941 0.03297 0.04251 0.05826 Eigenvalues --- 0.06842 0.08034 0.10292 0.10359 0.10667 Eigenvalues --- 0.11714 0.11908 0.12312 0.12442 0.15082 Eigenvalues --- 0.15270 0.17102 0.17357 0.26503 0.35852 Eigenvalues --- 0.35854 0.36967 0.37873 0.37925 0.39085 Eigenvalues --- 0.39124 0.39523 0.40049 0.40322 0.44765 Eigenvalues --- 0.46547 0.490191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R12 D5 D10 D7 1 0.36398 -0.35414 0.23099 0.22925 0.22911 D12 D4 D15 D2 D13 1 0.22641 0.22285 0.22258 0.21865 0.21744 RFO step: Lambda0=6.876087532D-05 Lambda=-4.65042066D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.407 Iteration 1 RMS(Cart)= 0.02695580 RMS(Int)= 0.00070560 Iteration 2 RMS(Cart)= 0.00059384 RMS(Int)= 0.00051276 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00051276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03176 -0.00013 0.00000 -0.00034 -0.00034 2.03142 R2 2.60244 -0.01382 0.00000 -0.00039 -0.00062 2.60182 R3 2.60242 -0.01024 0.00000 -0.00136 -0.00163 2.60079 R4 4.65718 0.03672 0.00000 0.13307 0.13305 4.79024 R5 4.61915 0.01166 0.00000 0.05234 0.05239 4.67154 R6 4.61433 0.00592 0.00000 0.05294 0.05352 4.66785 R7 4.59398 0.01370 0.00000 0.05629 0.05633 4.65031 R8 4.58819 0.00711 0.00000 0.05675 0.05731 4.64550 R9 2.02763 0.00028 0.00000 -0.00090 -0.00086 2.02677 R10 2.02103 -0.00370 0.00000 -0.00018 -0.00001 2.02102 R11 4.62154 0.01299 0.00000 0.05260 0.05268 4.67422 R12 3.73636 0.00258 0.00000 -0.02161 -0.02150 3.71486 R13 4.32667 0.01175 0.00000 0.04212 0.04179 4.36847 R14 4.36811 -0.00512 0.00000 -0.01336 -0.01368 4.35443 R15 4.65628 0.00597 0.00000 0.04978 0.05029 4.70656 R16 4.40641 -0.00584 0.00000 -0.01789 -0.01818 4.38823 R17 2.02101 -0.00343 0.00000 -0.00016 0.00000 2.02101 R18 2.02524 -0.00133 0.00000 -0.00125 -0.00123 2.02402 R19 4.63627 0.01142 0.00000 0.05054 0.05063 4.68690 R20 3.68821 0.00220 0.00000 -0.00789 -0.00787 3.68034 R21 4.25216 0.00040 0.00000 0.01193 0.01161 4.26376 R22 4.29421 0.01061 0.00000 0.04595 0.04565 4.33986 R23 4.27064 0.01139 0.00000 0.04962 0.04932 4.31996 R24 4.31139 0.01215 0.00000 0.04415 0.04382 4.35520 R25 4.67071 0.00506 0.00000 0.04759 0.04812 4.71883 R26 4.29044 -0.00056 0.00000 0.00700 0.00672 4.29716 R27 2.03159 -0.00009 0.00000 -0.00038 -0.00038 2.03121 R28 2.60285 -0.01001 0.00000 -0.00126 -0.00155 2.60130 R29 2.60287 -0.01363 0.00000 -0.00026 -0.00051 2.60236 R30 2.02417 -0.00166 0.00000 -0.00123 -0.00119 2.02298 R31 2.02171 -0.00338 0.00000 -0.00021 -0.00005 2.02165 R32 2.02095 -0.00351 0.00000 -0.00005 0.00012 2.02107 R33 2.02706 -0.00030 0.00000 -0.00107 -0.00103 2.02604 A1 2.07464 0.00244 0.00000 0.00467 0.00469 2.07932 A2 2.07554 0.00236 0.00000 0.00492 0.00493 2.08047 A3 2.12993 -0.00549 0.00000 -0.01278 -0.01360 2.11633 A4 2.09541 -0.00064 0.00000 -0.00819 -0.00949 2.08592 A5 2.12762 -0.00130 0.00000 -0.00102 -0.00194 2.12569 A6 2.04844 0.00006 0.00000 -0.00276 -0.00364 2.04480 A7 2.12530 -0.00059 0.00000 -0.00111 -0.00194 2.12336 A8 2.09805 -0.00103 0.00000 -0.00758 -0.00882 2.08924 A9 2.04943 -0.00043 0.00000 -0.00214 -0.00292 2.04651 A10 2.07595 0.00257 0.00000 0.00511 0.00512 2.08107 A11 2.07533 0.00259 0.00000 0.00487 0.00488 2.08021 A12 2.12888 -0.00584 0.00000 -0.01313 -0.01395 2.11493 A13 2.09716 -0.00120 0.00000 -0.00776 -0.00903 2.08813 A14 2.12565 -0.00047 0.00000 -0.00105 -0.00187 2.12378 A15 2.04990 -0.00040 0.00000 -0.00206 -0.00283 2.04708 A16 2.12822 -0.00106 0.00000 -0.00093 -0.00184 2.12638 A17 2.09413 -0.00091 0.00000 -0.00846 -0.00979 2.08433 A18 2.04907 0.00007 0.00000 -0.00261 -0.00347 2.04560 D1 3.06381 -0.00681 0.00000 -0.03647 -0.03640 3.02741 D2 0.09038 0.00656 0.00000 0.04912 0.04905 0.13943 D3 -0.16295 -0.01615 0.00000 -0.08020 -0.07970 -0.24265 D4 -3.13638 -0.00278 0.00000 0.00539 0.00575 -3.13062 D5 -0.08221 -0.00827 0.00000 -0.04565 -0.04558 -0.12779 D6 -3.06532 0.00728 0.00000 0.03648 0.03641 -3.02891 D7 -3.13860 0.00108 0.00000 -0.00188 -0.00224 -3.14084 D8 0.16148 0.01663 0.00000 0.08024 0.07975 0.24123 D9 -3.06495 0.00736 0.00000 0.03654 0.03647 -3.02849 D10 -0.08236 -0.00830 0.00000 -0.04560 -0.04553 -0.12789 D11 0.16116 0.01667 0.00000 0.08013 0.07963 0.24080 D12 -3.13943 0.00101 0.00000 -0.00201 -0.00236 3.14139 D13 0.09081 0.00661 0.00000 0.04923 0.04916 0.13997 D14 3.06387 -0.00686 0.00000 -0.03632 -0.03624 3.02763 D15 -3.13528 -0.00270 0.00000 0.00567 0.00602 -3.12925 D16 -0.16222 -0.01617 0.00000 -0.07988 -0.07938 -0.24160 Item Value Threshold Converged? Maximum Force 0.036716 0.000450 NO RMS Force 0.008612 0.000300 NO Maximum Displacement 0.091010 0.001800 NO RMS Displacement 0.027181 0.001200 NO Predicted change in Energy=-1.714475D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.192656 -0.812301 1.487524 2 1 0 0.328198 -1.878500 1.508347 3 6 0 -1.084588 -0.299502 1.450985 4 1 0 -1.231425 0.759477 1.536418 5 6 0 1.293355 0.001896 1.347194 6 1 0 2.288231 -0.389614 1.373877 7 1 0 -1.945601 -0.922816 1.568966 8 1 0 1.181809 1.063971 1.429251 9 6 0 -0.076241 0.513323 -0.656315 10 1 0 -0.241291 1.574670 -0.696943 11 6 0 1.213301 0.035181 -0.598428 12 1 0 1.390628 -1.018580 -0.662779 13 6 0 -1.156074 -0.329255 -0.513306 14 1 0 -2.162288 0.029119 -0.567552 15 1 0 2.058012 0.682342 -0.708643 16 1 0 -1.009174 -1.389313 -0.577873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074982 0.000000 3 C 1.376826 2.119550 0.000000 4 H 2.121529 3.064659 1.072519 0.000000 5 C 1.376280 2.119761 2.399213 2.642773 0.000000 6 H 2.140798 2.465074 3.374903 3.706050 1.069472 7 H 2.142659 2.467219 1.069478 1.827899 3.375664 8 H 2.121843 3.064807 2.645012 2.434728 1.071065 9 C 2.534883 3.251177 2.473492 2.490607 2.480202 10 H 3.264634 4.136666 2.972754 2.575423 3.001208 11 C 2.472072 2.980618 3.097160 3.325486 1.947553 12 H 2.470120 2.565542 3.333431 3.856568 2.256285 13 C 2.460839 2.947932 1.965817 2.322151 3.093675 14 H 3.236833 3.761767 2.311693 2.413839 3.950754 15 H 3.246023 3.803316 3.937505 3.983295 2.296557 16 H 2.458292 2.525902 2.304265 3.022733 3.308018 6 7 8 9 10 6 H 0.000000 7 H 4.271732 0.000000 8 H 1.827607 3.707767 0.000000 9 C 3.244642 3.241740 2.497096 0.000000 10 H 3.813815 3.778419 2.608970 1.074872 0.000000 11 C 2.286025 3.948926 2.273957 1.376550 2.120276 12 H 2.312845 4.015007 2.959258 2.120960 3.064192 13 C 3.927892 2.304674 3.343696 1.377109 2.120255 14 H 4.873562 2.349009 4.030028 2.143345 2.468947 15 H 2.353504 4.877802 2.341786 2.141574 2.466410 16 H 3.960001 2.388186 3.853252 2.120505 3.064150 11 12 13 14 15 11 C 0.000000 12 H 1.070513 0.000000 13 C 2.398749 2.642575 0.000000 14 H 3.375736 3.705395 1.069505 0.000000 15 H 1.069814 1.827742 3.375179 4.272884 0.000000 16 H 2.639887 2.429754 1.072134 1.828039 3.703578 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015872 -1.218756 -0.334035 2 1 0 -0.032898 -1.551626 -1.356040 3 6 0 -1.205119 -0.930252 0.296922 4 1 0 -1.205204 -0.699982 1.344430 5 6 0 1.193802 -0.948077 0.263936 6 1 0 2.121333 -1.168861 -0.220534 7 1 0 -2.149844 -1.145990 -0.155552 8 1 0 1.229210 -0.716707 1.309113 9 6 0 0.004210 1.227179 0.331271 10 1 0 -0.007711 1.580108 1.346480 11 6 0 1.209509 0.927031 -0.262071 12 1 0 1.239505 0.675501 -1.302182 13 6 0 -1.188948 0.944141 -0.295380 14 1 0 -2.131079 1.182856 0.150990 15 1 0 2.141110 1.143479 0.217274 16 1 0 -1.189920 0.693625 -1.337835 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6921036 4.5658470 2.7490929 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 239.0300761871 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) = -231.578869271 A.U. after 11 cycles Convg = 0.9067D-08 -V/T = 1.9996 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 0.003987978 -0.012788773 0.082722072 2 1 -0.000025442 0.000059034 -0.000696591 3 6 0.006994182 -0.008942905 -0.012594921 4 1 -0.003228800 -0.002206771 0.012018852 5 6 -0.004438608 -0.007064877 -0.013062069 6 1 0.002441006 -0.000400255 0.011477501 7 1 -0.001145281 -0.001134782 0.010607778 8 1 0.004532168 -0.000351621 0.015182104 9 6 -0.006144786 0.012122237 -0.080368404 10 1 0.000018802 -0.000017167 0.000680596 11 6 -0.005270922 0.006556601 0.013465008 12 1 0.003446995 0.000990461 -0.016915424 13 6 0.004910073 0.011263811 0.011884128 14 1 -0.002176980 0.000519110 -0.010221994 15 1 0.001177953 0.000641634 -0.011066250 16 1 -0.005078338 0.000754261 -0.013112387 ------------------------------------------------------------------- Cartesian Forces: Max 0.082722072 RMS 0.018333780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027958943 RMS 0.006647558 Search for a saddle point. Step number 4 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.07230 0.01120 0.01619 0.01804 0.01915 Eigenvalues --- 0.01936 0.02111 0.02219 0.02285 0.02499 Eigenvalues --- 0.02804 0.02936 0.03432 0.04237 0.05817 Eigenvalues --- 0.06638 0.08053 0.10221 0.10251 0.10570 Eigenvalues --- 0.11621 0.11778 0.12204 0.12350 0.15042 Eigenvalues --- 0.15230 0.17057 0.17344 0.26474 0.35790 Eigenvalues --- 0.35833 0.36907 0.37826 0.37876 0.39049 Eigenvalues --- 0.39113 0.39507 0.40031 0.40319 0.44628 Eigenvalues --- 0.46533 0.489791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R12 D5 D10 D7 1 0.36471 -0.35344 0.23036 0.22859 0.22835 D12 D4 D15 D2 D13 1 0.22564 0.22184 0.22153 0.21629 0.21506 RFO step: Lambda0=3.462064973D-05 Lambda=-3.53797939D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.422 Iteration 1 RMS(Cart)= 0.02460498 RMS(Int)= 0.00057907 Iteration 2 RMS(Cart)= 0.00044609 RMS(Int)= 0.00043713 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00043713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03142 -0.00008 0.00000 -0.00019 -0.00019 2.03123 R2 2.60182 -0.00826 0.00000 0.00279 0.00270 2.60453 R3 2.60079 -0.00588 0.00000 0.00190 0.00176 2.60256 R4 4.79024 0.02796 0.00000 0.12256 0.12244 4.91268 R5 4.67154 0.00959 0.00000 0.05328 0.05325 4.72479 R6 4.66785 0.00642 0.00000 0.06668 0.06709 4.73494 R7 4.65031 0.01111 0.00000 0.05703 0.05695 4.70726 R8 4.64550 0.00732 0.00000 0.07063 0.07102 4.71652 R9 2.02677 0.00014 0.00000 -0.00066 -0.00061 2.02615 R10 2.02102 -0.00209 0.00000 0.00105 0.00112 2.02214 R11 4.67422 0.01054 0.00000 0.05328 0.05324 4.72746 R12 3.71486 0.00114 0.00000 -0.01701 -0.01690 3.69795 R13 4.36847 0.00889 0.00000 0.04000 0.03990 4.40837 R14 4.35443 -0.00380 0.00000 -0.00606 -0.00632 4.34811 R15 4.70656 0.00628 0.00000 0.06281 0.06316 4.76972 R16 4.38823 -0.00441 0.00000 -0.01072 -0.01095 4.37728 R17 2.02101 -0.00198 0.00000 0.00093 0.00101 2.02202 R18 2.02402 -0.00083 0.00000 -0.00055 -0.00053 2.02349 R19 4.68690 0.00939 0.00000 0.05135 0.05136 4.73826 R20 3.68034 0.00104 0.00000 -0.00468 -0.00462 3.67573 R21 4.26376 0.00055 0.00000 0.01724 0.01700 4.28076 R22 4.33986 0.00825 0.00000 0.04502 0.04489 4.38476 R23 4.31996 0.00888 0.00000 0.04869 0.04856 4.36852 R24 4.35520 0.00922 0.00000 0.04206 0.04195 4.39715 R25 4.71883 0.00563 0.00000 0.06055 0.06092 4.77975 R26 4.29716 -0.00024 0.00000 0.01225 0.01205 4.30920 R27 2.03121 -0.00005 0.00000 -0.00020 -0.00020 2.03101 R28 2.60130 -0.00572 0.00000 0.00196 0.00180 2.60310 R29 2.60236 -0.00814 0.00000 0.00287 0.00277 2.60513 R30 2.02298 -0.00104 0.00000 -0.00046 -0.00043 2.02255 R31 2.02165 -0.00195 0.00000 0.00085 0.00092 2.02258 R32 2.02107 -0.00198 0.00000 0.00111 0.00117 2.02224 R33 2.02604 -0.00024 0.00000 -0.00070 -0.00064 2.02540 A1 2.07932 0.00169 0.00000 0.00196 0.00189 2.08121 A2 2.08047 0.00161 0.00000 0.00198 0.00191 2.08238 A3 2.11633 -0.00412 0.00000 -0.00887 -0.00958 2.10675 A4 2.08592 -0.00083 0.00000 -0.00645 -0.00756 2.07836 A5 2.12569 -0.00122 0.00000 -0.00526 -0.00610 2.11959 A6 2.04480 -0.00036 0.00000 -0.00556 -0.00642 2.03839 A7 2.12336 -0.00070 0.00000 -0.00446 -0.00525 2.11810 A8 2.08924 -0.00117 0.00000 -0.00625 -0.00732 2.08192 A9 2.04651 -0.00072 0.00000 -0.00523 -0.00602 2.04049 A10 2.08107 0.00174 0.00000 0.00213 0.00205 2.08312 A11 2.08021 0.00178 0.00000 0.00206 0.00199 2.08220 A12 2.11493 -0.00434 0.00000 -0.00908 -0.00979 2.10514 A13 2.08813 -0.00129 0.00000 -0.00628 -0.00738 2.08075 A14 2.12378 -0.00062 0.00000 -0.00443 -0.00521 2.11857 A15 2.04708 -0.00070 0.00000 -0.00524 -0.00601 2.04107 A16 2.12638 -0.00106 0.00000 -0.00525 -0.00608 2.12030 A17 2.08433 -0.00101 0.00000 -0.00648 -0.00761 2.07672 A18 2.04560 -0.00035 0.00000 -0.00553 -0.00637 2.03923 D1 3.02741 -0.00548 0.00000 -0.03281 -0.03269 2.99472 D2 0.13943 0.00577 0.00000 0.04829 0.04814 0.18758 D3 -0.24265 -0.01282 0.00000 -0.07730 -0.07696 -0.31961 D4 -3.13062 -0.00157 0.00000 0.00381 0.00388 -3.12675 D5 -0.12779 -0.00696 0.00000 -0.04617 -0.04606 -0.17385 D6 -3.02891 0.00584 0.00000 0.03283 0.03269 -2.99622 D7 -3.14084 0.00039 0.00000 -0.00166 -0.00176 3.14059 D8 0.24123 0.01318 0.00000 0.07735 0.07699 0.31822 D9 -3.02849 0.00588 0.00000 0.03276 0.03262 -2.99587 D10 -0.12789 -0.00698 0.00000 -0.04609 -0.04597 -0.17386 D11 0.24080 0.01320 0.00000 0.07725 0.07689 0.31768 D12 3.14139 0.00035 0.00000 -0.00160 -0.00170 3.13969 D13 0.13997 0.00580 0.00000 0.04833 0.04818 0.18814 D14 3.02763 -0.00549 0.00000 -0.03259 -0.03247 2.99516 D15 -3.12925 -0.00152 0.00000 0.00387 0.00394 -3.12532 D16 -0.24160 -0.01281 0.00000 -0.07705 -0.07671 -0.31830 Item Value Threshold Converged? Maximum Force 0.027959 0.000450 NO RMS Force 0.006648 0.000300 NO Maximum Displacement 0.084012 0.001800 NO RMS Displacement 0.024725 0.001200 NO Predicted change in Energy=-1.336003D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197187 -0.823268 1.519099 2 1 0 0.336342 -1.888570 1.552804 3 6 0 -1.081118 -0.313166 1.446148 4 1 0 -1.227057 0.743995 1.549660 5 6 0 1.291683 -0.005500 1.345747 6 1 0 2.288581 -0.390261 1.401117 7 1 0 -1.939509 -0.935149 1.592254 8 1 0 1.174903 1.054163 1.446026 9 6 0 -0.077578 0.524776 -0.686712 10 1 0 -0.239806 1.586013 -0.737510 11 6 0 1.209411 0.041942 -0.597044 12 1 0 1.379374 -1.011334 -0.682087 13 6 0 -1.156415 -0.314923 -0.509275 14 1 0 -2.161911 0.042230 -0.590410 15 1 0 2.055861 0.682430 -0.734312 16 1 0 -1.010440 -1.373282 -0.594784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074880 0.000000 3 C 1.378256 2.121901 0.000000 4 H 2.117952 3.061800 1.072195 0.000000 5 C 1.377214 2.121674 2.394770 2.635787 0.000000 6 H 2.139005 2.465598 3.370881 3.697067 1.070005 7 H 2.140874 2.467806 1.070068 1.824534 3.371293 8 H 2.118022 3.061741 2.638033 2.424120 1.070784 9 C 2.599677 3.318282 2.501665 2.524028 2.507380 10 H 3.329848 4.201215 3.013810 2.629602 3.036170 11 C 2.500249 3.018438 3.089863 3.322287 1.945110 12 H 2.505624 2.617669 3.327286 3.854264 2.265281 13 C 2.490975 2.992801 1.956872 2.316357 3.087075 14 H 3.280924 3.816100 2.332807 2.438509 3.959583 15 H 3.286283 3.846776 3.947942 3.999733 2.320314 16 H 2.495873 2.586789 2.300922 3.021328 3.307001 6 7 8 9 10 6 H 0.000000 7 H 4.267339 0.000000 8 H 1.824460 3.698420 0.000000 9 C 3.285579 3.285096 2.529334 0.000000 10 H 3.856439 3.830542 2.655578 1.074766 0.000000 11 C 2.311721 3.957705 2.280332 1.377501 2.122290 12 H 2.356295 4.024104 2.972700 2.117159 3.061213 13 C 3.939958 2.326873 3.336562 1.378575 2.122693 14 H 4.894906 2.401823 4.037996 2.141628 2.469695 15 H 2.401017 4.898209 2.380786 2.139785 2.467095 16 H 3.979132 2.416251 3.851379 2.116909 3.061319 11 12 13 14 15 11 C 0.000000 12 H 1.070285 0.000000 13 C 2.394200 2.635351 0.000000 14 H 3.371329 3.695822 1.070123 0.000000 15 H 1.070301 1.824609 3.371064 4.268509 0.000000 16 H 2.632604 2.418644 1.071794 1.824713 3.694269 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015224 -1.256185 -0.321302 2 1 0 -0.029450 -1.613180 -1.335067 3 6 0 -1.203966 -0.925758 0.292947 4 1 0 -1.204027 -0.701188 1.341360 5 6 0 1.190581 -0.946252 0.267504 6 1 0 2.119543 -1.198659 -0.199648 7 1 0 -2.147398 -1.172805 -0.147450 8 1 0 1.219859 -0.720406 1.313790 9 6 0 0.006563 1.263370 0.318766 10 1 0 -0.001801 1.637450 1.326296 11 6 0 1.206955 0.924281 -0.265689 12 1 0 1.230455 0.681180 -1.307735 13 6 0 -1.187043 0.941747 -0.291425 14 1 0 -2.127195 1.211322 0.142864 15 1 0 2.140773 1.169387 0.196318 16 1 0 -1.187958 0.699684 -1.335527 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5977034 4.5910885 2.7156934 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 238.2593869362 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) = -231.592222198 A.U. after 11 cycles Convg = 0.7799D-08 -V/T = 1.9999 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 0.003351936 -0.009596223 0.065710952 2 1 -0.000024334 -0.000012667 -0.000819165 3 6 0.004763868 -0.006350380 -0.010165509 4 1 -0.003417401 -0.001675204 0.010635748 5 6 -0.003154621 -0.005272963 -0.009790828 6 1 0.002308672 -0.000233083 0.008976878 7 1 -0.001284429 -0.000940997 0.008300658 8 1 0.004470895 0.000161915 0.012964799 9 6 -0.004557864 0.009166519 -0.063735646 10 1 0.000016308 0.000048854 0.000813700 11 6 -0.003790282 0.004958023 0.010061914 12 1 0.003656571 0.000592904 -0.014465493 13 6 0.003365336 0.008035321 0.009669568 14 1 -0.002070174 0.000347712 -0.007956800 15 1 0.001316372 0.000536491 -0.008681014 16 1 -0.004950852 0.000233778 -0.011519760 ------------------------------------------------------------------- Cartesian Forces: Max 0.065710952 RMS 0.014575686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020723802 RMS 0.005063733 Search for a saddle point. Step number 5 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.07195 0.01057 0.01618 0.01802 0.01914 Eigenvalues --- 0.01933 0.02113 0.02273 0.02305 0.02490 Eigenvalues --- 0.02803 0.02929 0.03547 0.04221 0.05807 Eigenvalues --- 0.06458 0.07964 0.10042 0.10188 0.10429 Eigenvalues --- 0.11506 0.11631 0.12072 0.12240 0.14986 Eigenvalues --- 0.15172 0.17006 0.17330 0.26437 0.35709 Eigenvalues --- 0.35815 0.36835 0.37771 0.37824 0.38999 Eigenvalues --- 0.39109 0.39490 0.40014 0.40318 0.44473 Eigenvalues --- 0.46517 0.489001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R12 D5 D7 D10 1 0.36508 -0.35356 0.22867 0.22711 0.22686 D12 D4 D15 D2 D13 1 0.22439 0.22059 0.22024 0.21423 0.21299 RFO step: Lambda0=1.135175113D-05 Lambda=-2.59883074D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.443 Iteration 1 RMS(Cart)= 0.02289044 RMS(Int)= 0.00046932 Iteration 2 RMS(Cart)= 0.00033049 RMS(Int)= 0.00036036 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00036036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03123 -0.00002 0.00000 0.00000 0.00000 2.03123 R2 2.60453 -0.00473 0.00000 0.00441 0.00443 2.60896 R3 2.60256 -0.00326 0.00000 0.00394 0.00390 2.60646 R4 4.91268 0.02072 0.00000 0.11262 0.11247 5.02515 R5 4.72479 0.00761 0.00000 0.05418 0.05410 4.77889 R6 4.73494 0.00627 0.00000 0.07859 0.07885 4.81380 R7 4.70726 0.00868 0.00000 0.05776 0.05761 4.76487 R8 4.71652 0.00694 0.00000 0.08263 0.08286 4.79938 R9 2.02615 0.00007 0.00000 -0.00025 -0.00021 2.02595 R10 2.02214 -0.00103 0.00000 0.00192 0.00190 2.02404 R11 4.72746 0.00823 0.00000 0.05397 0.05386 4.78132 R12 3.69795 0.00043 0.00000 -0.00934 -0.00923 3.68872 R13 4.40837 0.00656 0.00000 0.03797 0.03801 4.44638 R14 4.34811 -0.00253 0.00000 0.00383 0.00363 4.35174 R15 4.76972 0.00604 0.00000 0.07408 0.07428 4.84401 R16 4.37728 -0.00304 0.00000 -0.00099 -0.00117 4.37611 R17 2.02202 -0.00101 0.00000 0.00175 0.00176 2.02377 R18 2.02349 -0.00047 0.00000 0.00015 0.00017 2.02366 R19 4.73826 0.00745 0.00000 0.05209 0.05205 4.79031 R20 3.67573 0.00057 0.00000 0.00055 0.00063 3.67636 R21 4.28076 0.00075 0.00000 0.02392 0.02375 4.30451 R22 4.38476 0.00629 0.00000 0.04374 0.04373 4.42848 R23 4.36852 0.00678 0.00000 0.04731 0.04729 4.41581 R24 4.39715 0.00682 0.00000 0.04007 0.04010 4.43726 R25 4.77975 0.00557 0.00000 0.07173 0.07196 4.85171 R26 4.30920 0.00013 0.00000 0.01888 0.01875 4.32795 R27 2.03101 0.00001 0.00000 0.00002 0.00002 2.03103 R28 2.60310 -0.00317 0.00000 0.00394 0.00388 2.60698 R29 2.60513 -0.00466 0.00000 0.00443 0.00444 2.60957 R30 2.02255 -0.00061 0.00000 0.00027 0.00030 2.02285 R31 2.02258 -0.00100 0.00000 0.00164 0.00165 2.02422 R32 2.02224 -0.00096 0.00000 0.00193 0.00191 2.02415 R33 2.02540 -0.00017 0.00000 -0.00021 -0.00016 2.02524 A1 2.08121 0.00109 0.00000 -0.00039 -0.00052 2.08069 A2 2.08238 0.00102 0.00000 -0.00057 -0.00070 2.08167 A3 2.10675 -0.00298 0.00000 -0.00573 -0.00635 2.10040 A4 2.07836 -0.00077 0.00000 -0.00434 -0.00521 2.07315 A5 2.11959 -0.00109 0.00000 -0.00799 -0.00867 2.11092 A6 2.03839 -0.00068 0.00000 -0.00842 -0.00917 2.02922 A7 2.11810 -0.00073 0.00000 -0.00680 -0.00748 2.11062 A8 2.08192 -0.00103 0.00000 -0.00455 -0.00542 2.07650 A9 2.04049 -0.00093 0.00000 -0.00841 -0.00914 2.03135 A10 2.08312 0.00110 0.00000 -0.00050 -0.00064 2.08248 A11 2.08220 0.00114 0.00000 -0.00039 -0.00052 2.08167 A12 2.10514 -0.00311 0.00000 -0.00578 -0.00640 2.09873 A13 2.08075 -0.00112 0.00000 -0.00446 -0.00534 2.07541 A14 2.11857 -0.00067 0.00000 -0.00680 -0.00747 2.11110 A15 2.04107 -0.00092 0.00000 -0.00847 -0.00918 2.03189 A16 2.12030 -0.00099 0.00000 -0.00804 -0.00869 2.11161 A17 2.07672 -0.00090 0.00000 -0.00420 -0.00509 2.07164 A18 2.03923 -0.00067 0.00000 -0.00847 -0.00920 2.03003 D1 2.99472 -0.00420 0.00000 -0.02891 -0.02878 2.96594 D2 0.18758 0.00473 0.00000 0.04445 0.04427 0.23184 D3 -0.31961 -0.00989 0.00000 -0.07353 -0.07333 -0.39294 D4 -3.12675 -0.00096 0.00000 -0.00017 -0.00029 -3.12703 D5 -0.17385 -0.00552 0.00000 -0.04442 -0.04427 -0.21812 D6 -2.99622 0.00443 0.00000 0.02893 0.02876 -2.96746 D7 3.14059 0.00017 0.00000 0.00022 0.00029 3.14088 D8 0.31822 0.01012 0.00000 0.07356 0.07332 0.39154 D9 -2.99587 0.00446 0.00000 0.02874 0.02857 -2.96729 D10 -0.17386 -0.00553 0.00000 -0.04436 -0.04421 -0.21807 D11 0.31768 0.01013 0.00000 0.07349 0.07324 0.39093 D12 3.13969 0.00015 0.00000 0.00039 0.00046 3.14015 D13 0.18814 0.00475 0.00000 0.04444 0.04426 0.23240 D14 2.99516 -0.00420 0.00000 -0.02866 -0.02853 2.96663 D15 -3.12532 -0.00093 0.00000 -0.00029 -0.00040 -3.12572 D16 -0.31830 -0.00987 0.00000 -0.07339 -0.07319 -0.39149 Item Value Threshold Converged? Maximum Force 0.020724 0.000450 NO RMS Force 0.005064 0.000300 NO Maximum Displacement 0.076364 0.001800 NO RMS Displacement 0.022948 0.001200 NO Predicted change in Energy=-1.012553D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200903 -0.829960 1.550246 2 1 0 0.343283 -1.894500 1.593214 3 6 0 -1.079632 -0.325150 1.443223 4 1 0 -1.230639 0.729278 1.564652 5 6 0 1.291960 -0.011358 1.345578 6 1 0 2.289319 -0.392896 1.426853 7 1 0 -1.933573 -0.948939 1.613151 8 1 0 1.176044 1.046676 1.463463 9 6 0 -0.078467 0.531864 -0.716625 10 1 0 -0.238023 1.593191 -0.773787 11 6 0 1.207769 0.047614 -0.597149 12 1 0 1.376689 -1.004125 -0.702794 13 6 0 -1.158342 -0.302939 -0.507050 14 1 0 -2.161864 0.056927 -0.610806 15 1 0 2.053608 0.684744 -0.758491 16 1 0 -1.019527 -1.360331 -0.612956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074879 0.000000 3 C 1.380600 2.123687 0.000000 4 H 2.116776 3.059781 1.072086 0.000000 5 C 1.379277 2.123096 2.394254 2.638189 0.000000 6 H 2.137226 2.463645 3.369672 3.697076 1.070935 7 H 2.138714 2.465473 1.071075 1.820132 3.369676 8 H 2.116648 3.059550 2.640151 2.429631 1.070873 9 C 2.659195 3.376459 2.530168 2.563337 2.534924 10 H 3.386067 4.254950 3.050160 2.683268 3.067105 11 C 2.528878 3.052349 3.087763 3.329247 1.945445 12 H 2.547351 2.670646 3.331653 3.865768 2.277849 13 C 2.521461 3.032994 1.951988 2.315740 3.085649 14 H 3.322557 3.865429 2.352923 2.460052 3.970013 15 H 3.325224 3.886931 3.960382 4.023090 2.343453 16 H 2.539722 2.647598 2.302843 3.025395 3.316407 6 7 8 9 10 6 H 0.000000 7 H 4.263415 0.000000 8 H 1.820190 3.697919 0.000000 9 C 3.325070 3.325966 2.567414 0.000000 10 H 3.895487 3.877471 2.702508 1.074775 0.000000 11 C 2.336747 3.968195 2.290252 1.379556 2.123752 12 H 2.396224 4.040357 2.989768 2.115877 3.059148 13 C 3.954041 2.348095 3.339722 1.380923 2.124487 14 H 4.916038 2.451503 4.052633 2.139465 2.467354 15 H 2.447978 4.918457 2.416235 2.137959 2.465174 16 H 4.005648 2.441367 3.863384 2.115832 3.059397 11 12 13 14 15 11 C 0.000000 12 H 1.070444 0.000000 13 C 2.393634 2.637491 0.000000 14 H 3.369674 3.695356 1.071134 0.000000 15 H 1.071172 1.820330 3.369772 4.264525 0.000000 16 H 2.635034 2.424212 1.071710 1.820319 3.694275 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015008 -1.290299 -0.309573 2 1 0 -0.026718 -1.663279 -1.317597 3 6 0 -1.204796 -0.923734 0.287161 4 1 0 -1.210855 -0.709164 1.337538 5 6 0 1.189274 -0.946781 0.268445 6 1 0 2.117697 -1.226814 -0.185993 7 1 0 -2.145427 -1.196770 -0.146273 8 1 0 1.218591 -0.730869 1.316916 9 6 0 0.008921 1.296229 0.307370 10 1 0 0.003867 1.683245 1.310033 11 6 0 1.206660 0.923503 -0.266802 12 1 0 1.230063 0.693163 -1.311907 13 6 0 -1.186827 0.942197 -0.285756 14 1 0 -2.123340 1.237622 0.142023 15 1 0 2.140758 1.193108 0.182847 16 1 0 -1.193979 0.713073 -1.332663 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6095847 4.5007323 2.6782008 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 237.3464012736 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) = -231.602360480 A.U. after 11 cycles Convg = 0.7135D-08 -V/T = 2.0002 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 0.002693854 -0.006702129 0.050124784 2 1 -0.000020917 -0.000063180 -0.000702995 3 6 0.003317768 -0.004378487 -0.007365686 4 1 -0.003212064 -0.001155254 0.008990288 5 6 -0.002361231 -0.003876145 -0.006508852 6 1 0.002003554 -0.000127014 0.006625459 7 1 -0.001237340 -0.000717832 0.006107196 8 1 0.004019541 0.000475462 0.010587970 9 6 -0.003181894 0.006455529 -0.048535422 10 1 0.000002948 0.000087290 0.000703169 11 6 -0.002880917 0.003619826 0.006709101 12 1 0.003437668 0.000280699 -0.011829118 13 6 0.002372671 0.005596572 0.007025861 14 1 -0.001800625 0.000202195 -0.005819315 15 1 0.001265927 0.000439815 -0.006425581 16 1 -0.004418943 -0.000137347 -0.009686859 ------------------------------------------------------------------- Cartesian Forces: Max 0.050124784 RMS 0.011112076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014835382 RMS 0.003752028 Search for a saddle point. Step number 6 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.07154 0.01032 0.01616 0.01799 0.01913 Eigenvalues --- 0.01929 0.02094 0.02263 0.02367 0.02478 Eigenvalues --- 0.02799 0.02919 0.03605 0.04204 0.05796 Eigenvalues --- 0.06290 0.07818 0.09826 0.10104 0.10259 Eigenvalues --- 0.11380 0.11494 0.11934 0.12125 0.14917 Eigenvalues --- 0.15100 0.16955 0.17314 0.26394 0.35616 Eigenvalues --- 0.35801 0.36763 0.37713 0.37776 0.38946 Eigenvalues --- 0.39106 0.39475 0.40002 0.40317 0.44316 Eigenvalues --- 0.46501 0.488051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R12 D5 D7 D10 1 0.36546 -0.35389 0.22633 0.22563 0.22447 D12 D4 D15 D2 D13 1 0.22288 0.21904 0.21865 0.21230 0.21103 RFO step: Lambda0=1.725367437D-06 Lambda=-1.80688657D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.473 Iteration 1 RMS(Cart)= 0.02179028 RMS(Int)= 0.00036978 Iteration 2 RMS(Cart)= 0.00025041 RMS(Int)= 0.00027903 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00027903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03123 0.00003 0.00000 0.00021 0.00021 2.03144 R2 2.60896 -0.00259 0.00000 0.00499 0.00507 2.61402 R3 2.60646 -0.00178 0.00000 0.00503 0.00506 2.61151 R4 5.02515 0.01484 0.00000 0.10344 0.10330 5.12845 R5 4.77889 0.00582 0.00000 0.05538 0.05528 4.83417 R6 4.81380 0.00559 0.00000 0.08823 0.08837 4.90217 R7 4.76487 0.00652 0.00000 0.05882 0.05864 4.82351 R8 4.79938 0.00607 0.00000 0.09227 0.09240 4.89178 R9 2.02595 0.00006 0.00000 0.00027 0.00030 2.02625 R10 2.02404 -0.00039 0.00000 0.00242 0.00235 2.02639 R11 4.78132 0.00618 0.00000 0.05505 0.05491 4.83624 R12 3.68872 0.00020 0.00000 0.00088 0.00099 3.68971 R13 4.44638 0.00467 0.00000 0.03635 0.03647 4.48285 R14 4.35174 -0.00143 0.00000 0.01540 0.01527 4.36701 R15 4.84401 0.00534 0.00000 0.08315 0.08325 4.92725 R16 4.37611 -0.00185 0.00000 0.01041 0.01029 4.38641 R17 2.02377 -0.00041 0.00000 0.00228 0.00224 2.02602 R18 2.02366 -0.00022 0.00000 0.00083 0.00084 2.02450 R19 4.79031 0.00568 0.00000 0.05313 0.05306 4.84338 R20 3.67636 0.00047 0.00000 0.00789 0.00797 3.68433 R21 4.30451 0.00091 0.00000 0.03169 0.03158 4.33609 R22 4.42848 0.00464 0.00000 0.04235 0.04241 4.47089 R23 4.41581 0.00501 0.00000 0.04571 0.04577 4.46158 R24 4.43726 0.00487 0.00000 0.03847 0.03857 4.47583 R25 4.85171 0.00501 0.00000 0.08074 0.08086 4.93257 R26 4.32795 0.00043 0.00000 0.02662 0.02654 4.35449 R27 2.03103 0.00005 0.00000 0.00024 0.00024 2.03127 R28 2.60698 -0.00173 0.00000 0.00498 0.00500 2.61198 R29 2.60957 -0.00256 0.00000 0.00494 0.00501 2.61458 R30 2.02285 -0.00031 0.00000 0.00097 0.00099 2.02384 R31 2.02422 -0.00041 0.00000 0.00215 0.00212 2.02634 R32 2.02415 -0.00034 0.00000 0.00240 0.00233 2.02648 R33 2.02524 -0.00010 0.00000 0.00036 0.00040 2.02564 A1 2.08069 0.00064 0.00000 -0.00240 -0.00255 2.07814 A2 2.08167 0.00060 0.00000 -0.00266 -0.00282 2.07885 A3 2.10040 -0.00207 0.00000 -0.00311 -0.00363 2.09676 A4 2.07315 -0.00064 0.00000 -0.00228 -0.00290 2.07025 A5 2.11092 -0.00087 0.00000 -0.00904 -0.00951 2.10141 A6 2.02922 -0.00081 0.00000 -0.01052 -0.01110 2.01812 A7 2.11062 -0.00065 0.00000 -0.00801 -0.00852 2.10209 A8 2.07650 -0.00080 0.00000 -0.00282 -0.00346 2.07304 A9 2.03135 -0.00098 0.00000 -0.01081 -0.01142 2.01994 A10 2.08248 0.00064 0.00000 -0.00269 -0.00286 2.07962 A11 2.08167 0.00066 0.00000 -0.00249 -0.00265 2.07902 A12 2.09873 -0.00213 0.00000 -0.00301 -0.00353 2.09520 A13 2.07541 -0.00085 0.00000 -0.00264 -0.00329 2.07212 A14 2.11110 -0.00062 0.00000 -0.00804 -0.00854 2.10255 A15 2.03189 -0.00097 0.00000 -0.01089 -0.01148 2.02041 A16 2.11161 -0.00080 0.00000 -0.00911 -0.00956 2.10205 A17 2.07164 -0.00071 0.00000 -0.00202 -0.00265 2.06899 A18 2.03003 -0.00081 0.00000 -0.01063 -0.01119 2.01884 D1 2.96594 -0.00306 0.00000 -0.02535 -0.02523 2.94070 D2 0.23184 0.00357 0.00000 0.03775 0.03758 0.26942 D3 -0.39294 -0.00732 0.00000 -0.06854 -0.06845 -0.46139 D4 -3.12703 -0.00069 0.00000 -0.00544 -0.00563 -3.13267 D5 -0.21812 -0.00406 0.00000 -0.03980 -0.03965 -0.25778 D6 -2.96746 0.00320 0.00000 0.02535 0.02520 -2.94226 D7 3.14088 0.00019 0.00000 0.00338 0.00354 -3.13877 D8 0.39154 0.00745 0.00000 0.06854 0.06839 0.45993 D9 -2.96729 0.00321 0.00000 0.02511 0.02495 -2.94235 D10 -0.21807 -0.00407 0.00000 -0.03980 -0.03966 -0.25773 D11 0.39093 0.00746 0.00000 0.06851 0.06836 0.45929 D12 3.14015 0.00018 0.00000 0.00360 0.00376 -3.13928 D13 0.23240 0.00358 0.00000 0.03773 0.03755 0.26995 D14 2.96663 -0.00306 0.00000 -0.02513 -0.02501 2.94162 D15 -3.12572 -0.00068 0.00000 -0.00568 -0.00588 -3.13160 D16 -0.39149 -0.00732 0.00000 -0.06854 -0.06844 -0.45993 Item Value Threshold Converged? Maximum Force 0.014835 0.000450 NO RMS Force 0.003752 0.000300 NO Maximum Displacement 0.069347 0.001800 NO RMS Displacement 0.021822 0.001200 NO Predicted change in Energy=-7.337732D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.203825 -0.832909 1.580812 2 1 0 0.348975 -1.896923 1.629911 3 6 0 -1.079480 -0.335324 1.442949 4 1 0 -1.240415 0.715676 1.581553 5 6 0 1.293594 -0.015799 1.347296 6 1 0 2.290341 -0.397055 1.450184 7 1 0 -1.928107 -0.963286 1.631014 8 1 0 1.183746 1.041358 1.481733 9 6 0 -0.079009 0.535112 -0.745894 10 1 0 -0.236160 1.596759 -0.806115 11 6 0 1.207744 0.052149 -0.599292 12 1 0 1.381072 -0.997202 -0.724951 13 6 0 -1.161234 -0.293251 -0.507394 14 1 0 -2.162143 0.072248 -0.628078 15 1 0 2.051366 0.688813 -0.780323 16 1 0 -1.034608 -1.350268 -0.632683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074990 0.000000 3 C 1.383282 2.124624 0.000000 4 H 2.117533 3.058458 1.072246 0.000000 5 C 1.381954 2.123866 2.396399 2.647854 0.000000 6 H 2.135552 2.459839 3.370395 3.704277 1.072123 7 H 2.136504 2.461052 1.072320 1.815014 3.370101 8 H 2.117295 3.058152 2.649330 2.447977 1.071317 9 C 2.713860 3.426720 2.559226 2.607389 2.563004 10 H 3.434282 4.299118 3.082600 2.736018 3.094781 11 C 2.558131 3.083133 3.090676 3.345121 1.949665 12 H 2.594117 2.723985 3.345473 3.889230 2.294562 13 C 2.552493 3.069294 1.952510 2.321186 3.089181 14 H 3.360998 3.909201 2.372220 2.479123 3.981454 15 H 3.362143 3.923442 3.974166 4.051543 2.365895 16 H 2.588616 2.707852 2.310924 3.035345 3.334914 6 7 8 9 10 6 H 0.000000 7 H 4.260120 0.000000 8 H 1.815098 3.704660 0.000000 9 C 3.362368 3.363636 2.610203 0.000000 10 H 3.930571 3.918687 2.749337 1.074903 0.000000 11 C 2.360965 3.979815 2.304295 1.382201 2.124489 12 H 2.432727 4.062313 3.010668 2.116663 3.057885 13 C 3.969416 2.368508 3.352125 1.383574 2.125355 14 H 4.935994 2.496117 4.072524 2.137187 2.462771 15 H 2.492264 4.937629 2.448254 2.136191 2.461261 16 H 4.037603 2.464227 3.887380 2.116753 3.058196 11 12 13 14 15 11 C 0.000000 12 H 1.070968 0.000000 13 C 2.395788 2.646922 0.000000 14 H 3.370069 3.702361 1.072368 0.000000 15 H 1.072293 1.815216 3.370422 4.261102 0.000000 16 H 2.645001 2.443088 1.071921 1.815188 3.701741 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016072 -1.321313 -0.299273 2 1 0 -0.025878 -1.703202 -1.304096 3 6 0 -1.207541 -0.923896 0.280323 4 1 0 -1.224363 -0.722606 1.333372 5 6 0 1.188672 -0.950795 0.267386 6 1 0 2.115034 -1.253914 -0.179178 7 1 0 -2.144822 -1.215803 -0.151144 8 1 0 1.223436 -0.748303 1.318818 9 6 0 0.012063 1.325973 0.297488 10 1 0 0.010212 1.718782 1.298045 11 6 0 1.208587 0.924380 -0.266012 12 1 0 1.237263 0.710188 -1.314950 13 6 0 -1.187062 0.946637 -0.279124 14 1 0 -2.118904 1.262245 0.147532 15 1 0 2.141812 1.212701 0.176452 16 1 0 -1.205666 0.733992 -1.329576 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6152342 4.4074218 2.6377875 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 236.3139687207 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) = -231.609723546 A.U. after 11 cycles Convg = 0.6925D-08 -V/T = 2.0005 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 0.002032326 -0.004293915 0.035985894 2 1 -0.000015202 -0.000078017 -0.000424630 3 6 0.002296986 -0.002917328 -0.004581890 4 1 -0.002676097 -0.000700447 0.007091989 5 6 -0.001758159 -0.002741115 -0.003598500 6 1 0.001578298 -0.000104760 0.004529474 7 1 -0.001032831 -0.000527292 0.004157521 8 1 0.003250100 0.000595490 0.008105545 9 6 -0.002051527 0.004178248 -0.034779361 10 1 -0.000012035 0.000089385 0.000425734 11 6 -0.002196618 0.002509369 0.003755703 12 1 0.002863381 0.000059357 -0.009067991 13 6 0.001640881 0.003765647 0.004364197 14 1 -0.001415313 0.000126097 -0.003936999 15 1 0.001059199 0.000380820 -0.004405252 16 1 -0.003563388 -0.000341540 -0.007621432 ------------------------------------------------------------------- Cartesian Forces: Max 0.035985894 RMS 0.007964004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010122768 RMS 0.002652019 Search for a saddle point. Step number 7 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.07111 0.01043 0.01615 0.01794 0.01912 Eigenvalues --- 0.01924 0.02063 0.02251 0.02410 0.02467 Eigenvalues --- 0.02794 0.02909 0.03602 0.04188 0.05782 Eigenvalues --- 0.06139 0.07651 0.09594 0.09953 0.10124 Eigenvalues --- 0.11258 0.11379 0.11803 0.12017 0.14839 Eigenvalues --- 0.15017 0.16908 0.17300 0.26347 0.35519 Eigenvalues --- 0.35791 0.36701 0.37659 0.37737 0.38902 Eigenvalues --- 0.39104 0.39461 0.39995 0.40312 0.44166 Eigenvalues --- 0.46485 0.486961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R12 D7 D5 D10 1 0.36595 -0.35415 0.22409 0.22380 0.22189 D12 D4 D15 D2 D13 1 0.22131 0.21729 0.21685 0.21037 0.20906 RFO step: Lambda0=3.927639602D-10 Lambda=-1.15184081D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.521 Iteration 1 RMS(Cart)= 0.02128304 RMS(Int)= 0.00028245 Iteration 2 RMS(Cart)= 0.00020775 RMS(Int)= 0.00019841 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00019841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03144 0.00006 0.00000 0.00042 0.00042 2.03185 R2 2.61402 -0.00139 0.00000 0.00483 0.00493 2.61896 R3 2.61151 -0.00101 0.00000 0.00534 0.00540 2.61692 R4 5.12845 0.01012 0.00000 0.09495 0.09484 5.22329 R5 4.83417 0.00423 0.00000 0.05700 0.05690 4.89106 R6 4.90217 0.00452 0.00000 0.09514 0.09519 4.99736 R7 4.82351 0.00467 0.00000 0.06031 0.06015 4.88366 R8 4.89178 0.00486 0.00000 0.09905 0.09909 4.99086 R9 2.02625 0.00007 0.00000 0.00080 0.00083 2.02708 R10 2.02639 -0.00007 0.00000 0.00253 0.00245 2.02885 R11 4.83624 0.00442 0.00000 0.05662 0.05649 4.89272 R12 3.68971 0.00023 0.00000 0.01307 0.01316 3.70287 R13 4.48285 0.00318 0.00000 0.03594 0.03607 4.51892 R14 4.36701 -0.00062 0.00000 0.02756 0.02749 4.39450 R15 4.92725 0.00429 0.00000 0.08950 0.08952 5.01678 R16 4.38641 -0.00093 0.00000 0.02239 0.02233 4.40873 R17 2.02602 -0.00010 0.00000 0.00249 0.00244 2.02846 R18 2.02450 -0.00006 0.00000 0.00140 0.00141 2.02591 R19 4.84338 0.00412 0.00000 0.05460 0.05452 4.89790 R20 3.68433 0.00052 0.00000 0.01720 0.01727 3.70160 R21 4.33609 0.00095 0.00000 0.03999 0.03993 4.37603 R22 4.47089 0.00327 0.00000 0.04147 0.04157 4.51246 R23 4.46158 0.00353 0.00000 0.04451 0.04460 4.50618 R24 4.47583 0.00333 0.00000 0.03801 0.03814 4.51397 R25 4.93257 0.00406 0.00000 0.08715 0.08719 5.01976 R26 4.35449 0.00060 0.00000 0.03490 0.03487 4.38935 R27 2.03127 0.00007 0.00000 0.00046 0.00046 2.03173 R28 2.61198 -0.00099 0.00000 0.00524 0.00531 2.61729 R29 2.61458 -0.00138 0.00000 0.00472 0.00482 2.61940 R30 2.02384 -0.00012 0.00000 0.00156 0.00158 2.02541 R31 2.02634 -0.00010 0.00000 0.00237 0.00231 2.02865 R32 2.02648 -0.00005 0.00000 0.00250 0.00242 2.02890 R33 2.02564 -0.00003 0.00000 0.00093 0.00096 2.02660 A1 2.07814 0.00033 0.00000 -0.00396 -0.00411 2.07403 A2 2.07885 0.00032 0.00000 -0.00420 -0.00435 2.07450 A3 2.09676 -0.00135 0.00000 -0.00075 -0.00116 2.09560 A4 2.07025 -0.00048 0.00000 -0.00040 -0.00078 2.06947 A5 2.10141 -0.00060 0.00000 -0.00873 -0.00901 2.09240 A6 2.01812 -0.00075 0.00000 -0.01129 -0.01168 2.00644 A7 2.10209 -0.00051 0.00000 -0.00820 -0.00854 2.09355 A8 2.07304 -0.00055 0.00000 -0.00119 -0.00161 2.07144 A9 2.01994 -0.00084 0.00000 -0.01179 -0.01223 2.00770 A10 2.07962 0.00034 0.00000 -0.00432 -0.00448 2.07514 A11 2.07902 0.00034 0.00000 -0.00413 -0.00428 2.07474 A12 2.09520 -0.00138 0.00000 -0.00050 -0.00091 2.09429 A13 2.07212 -0.00059 0.00000 -0.00095 -0.00138 2.07074 A14 2.10255 -0.00049 0.00000 -0.00827 -0.00861 2.09395 A15 2.02041 -0.00084 0.00000 -0.01189 -0.01232 2.00809 A16 2.10205 -0.00056 0.00000 -0.00884 -0.00911 2.09294 A17 2.06899 -0.00053 0.00000 -0.00006 -0.00045 2.06854 A18 2.01884 -0.00075 0.00000 -0.01143 -0.01182 2.00702 D1 2.94070 -0.00211 0.00000 -0.02261 -0.02252 2.91818 D2 0.26942 0.00242 0.00000 0.02858 0.02844 0.29787 D3 -0.46139 -0.00511 0.00000 -0.06189 -0.06187 -0.52326 D4 -3.13267 -0.00057 0.00000 -0.01070 -0.01091 3.13961 D5 -0.25778 -0.00271 0.00000 -0.03211 -0.03198 -0.28976 D6 -2.94226 0.00218 0.00000 0.02265 0.02253 -2.91973 D7 -3.13877 0.00029 0.00000 0.00716 0.00734 -3.13142 D8 0.45993 0.00517 0.00000 0.06192 0.06185 0.52179 D9 -2.94235 0.00218 0.00000 0.02243 0.02231 -2.92004 D10 -0.25773 -0.00271 0.00000 -0.03217 -0.03204 -0.28978 D11 0.45929 0.00518 0.00000 0.06196 0.06189 0.52119 D12 -3.13928 0.00028 0.00000 0.00736 0.00754 -3.13173 D13 0.26995 0.00243 0.00000 0.02854 0.02840 0.29835 D14 2.94162 -0.00211 0.00000 -0.02252 -0.02242 2.91920 D15 -3.13160 -0.00057 0.00000 -0.01101 -0.01121 3.14038 D16 -0.45993 -0.00511 0.00000 -0.06206 -0.06203 -0.52196 Item Value Threshold Converged? Maximum Force 0.010123 0.000450 NO RMS Force 0.002652 0.000300 NO Maximum Displacement 0.064167 0.001800 NO RMS Displacement 0.021313 0.001200 NO Predicted change in Energy=-4.956027D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206043 -0.832814 1.610512 2 1 0 0.353493 -1.896528 1.663867 3 6 0 -1.080211 -0.343782 1.445905 4 1 0 -1.254623 0.703315 1.600231 5 6 0 1.296184 -0.019061 1.351459 6 1 0 2.291614 -0.402656 1.470571 7 1 0 -1.923246 -0.977800 1.645829 8 1 0 1.196418 1.037841 1.500870 9 6 0 -0.079284 0.535221 -0.774236 10 1 0 -0.234396 1.597350 -0.835545 11 6 0 1.208854 0.055680 -0.603971 12 1 0 1.390872 -0.990629 -0.748430 13 6 0 -1.164726 -0.285633 -0.510881 14 1 0 -2.162753 0.087746 -0.642216 15 1 0 2.049180 0.694531 -0.799311 16 1 0 -1.053910 -1.342684 -0.653932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075210 0.000000 3 C 1.385893 2.124627 0.000000 4 H 2.119751 3.057658 1.072683 0.000000 5 C 1.384814 2.123946 2.400337 2.662768 0.000000 6 H 2.134064 2.454655 3.372430 3.716959 1.073412 7 H 2.134512 2.455184 1.073619 1.809775 3.372027 8 H 2.119485 3.057387 2.663634 2.475759 1.072063 9 C 2.764046 3.470597 2.589117 2.654764 2.591856 10 H 3.476043 4.335880 3.112620 2.788040 3.120648 11 C 2.588239 3.112208 3.098609 3.368480 1.958805 12 H 2.644491 2.777765 3.367457 3.922282 2.315694 13 C 2.584322 3.103144 1.959473 2.333001 3.097652 14 H 3.396087 3.948019 2.391309 2.496436 3.993794 15 H 3.396643 3.956789 3.989007 4.083257 2.387891 16 H 2.641052 2.767619 2.325470 3.050844 3.361028 6 7 8 9 10 6 H 0.000000 7 H 4.257529 0.000000 8 H 1.809808 3.717006 0.000000 9 C 3.397047 3.397962 2.656341 0.000000 10 H 3.962186 3.954849 2.796268 1.075145 0.000000 11 C 2.384568 3.992459 2.322746 1.385009 2.124464 12 H 2.465971 4.088522 3.035103 2.119019 3.057241 13 C 3.985741 2.388691 3.372495 1.386124 2.125216 14 H 4.954367 2.535330 4.096283 2.135066 2.456592 15 H 2.532776 4.955358 2.477074 2.134565 2.455833 16 H 4.073045 2.485515 3.920975 2.119174 3.057513 11 12 13 14 15 11 C 0.000000 12 H 1.071803 0.000000 13 C 2.399800 2.661678 0.000000 14 H 3.371977 3.715161 1.073648 0.000000 15 H 1.073516 1.809896 3.372403 4.258315 0.000000 16 H 2.660454 2.471807 1.072428 1.809917 3.714909 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023981 -1.349375 -0.290618 2 1 0 -0.034140 -1.735001 -1.294244 3 6 0 -1.215581 -0.921588 0.273108 4 1 0 -1.245845 -0.735365 1.329069 5 6 0 1.184377 -0.963492 0.264966 6 1 0 2.106270 -1.288253 -0.178720 7 1 0 -2.150693 -1.221038 -0.161118 8 1 0 1.229549 -0.776856 1.319692 9 6 0 0.021586 1.352765 0.289309 10 1 0 0.024383 1.746197 1.289878 11 6 0 1.216101 0.922291 -0.263933 12 1 0 1.253452 0.726212 -1.316986 13 6 0 -1.183386 0.960206 -0.272190 14 1 0 -2.108643 1.293730 0.158367 15 1 0 2.148979 1.219112 0.176602 16 1 0 -1.218010 0.766425 -1.326397 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6129157 4.3129850 2.5951097 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 235.1781378771 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) = -231.614713282 A.U. after 11 cycles Convg = 0.4777D-08 -V/T = 2.0008 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 0.001387671 -0.002450627 0.023439110 2 1 -0.000006531 -0.000054449 -0.000100663 3 6 0.001537910 -0.001859040 -0.002168360 4 1 -0.001915464 -0.000351989 0.005006055 5 6 -0.001239089 -0.001811472 -0.001326210 6 1 0.001084773 -0.000141593 0.002780526 7 1 -0.000717201 -0.000384468 0.002552229 8 1 0.002281711 0.000542322 0.005593814 9 6 -0.001180643 0.002413717 -0.022600705 10 1 -0.000018689 0.000057377 0.000099083 11 6 -0.001605170 0.001608279 0.001449529 12 1 0.002052057 -0.000061736 -0.006270473 13 6 0.001067129 0.002410237 0.002044776 14 1 -0.000965760 0.000116476 -0.002403744 15 1 0.000742428 0.000345532 -0.002710139 16 1 -0.002505131 -0.000378566 -0.005384828 ------------------------------------------------------------------- Cartesian Forces: Max 0.023439110 RMS 0.005176652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006420250 RMS 0.001729748 Search for a saddle point. Step number 8 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.07070 0.01068 0.01614 0.01787 0.01910 Eigenvalues --- 0.01917 0.02029 0.02240 0.02440 0.02458 Eigenvalues --- 0.02789 0.02900 0.03550 0.04173 0.05763 Eigenvalues --- 0.06022 0.07485 0.09367 0.09740 0.10045 Eigenvalues --- 0.11153 0.11284 0.11691 0.11924 0.14761 Eigenvalues --- 0.14932 0.16868 0.17284 0.26302 0.35428 Eigenvalues --- 0.35784 0.36657 0.37620 0.37707 0.38871 Eigenvalues --- 0.39102 0.39450 0.39992 0.40302 0.44031 Eigenvalues --- 0.46468 0.485691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R12 D7 D5 D12 1 0.36652 -0.35426 0.22259 0.22138 0.21977 D10 D4 D15 D2 D13 1 0.21942 0.21553 0.21503 0.20850 0.20714 RFO step: Lambda0=3.913191212D-07 Lambda=-6.31420203D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.610 Iteration 1 RMS(Cart)= 0.02123329 RMS(Int)= 0.00020940 Iteration 2 RMS(Cart)= 0.00018645 RMS(Int)= 0.00012772 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03185 0.00005 0.00000 0.00056 0.00056 2.03242 R2 2.61896 -0.00082 0.00000 0.00407 0.00418 2.62313 R3 2.61692 -0.00069 0.00000 0.00495 0.00503 2.62195 R4 5.22329 0.00642 0.00000 0.08715 0.08706 5.31035 R5 4.89106 0.00284 0.00000 0.05906 0.05898 4.95004 R6 4.99736 0.00321 0.00000 0.09877 0.09876 5.09612 R7 4.88366 0.00310 0.00000 0.06227 0.06214 4.94580 R8 4.99086 0.00342 0.00000 0.10226 0.10224 5.09310 R9 2.02708 0.00008 0.00000 0.00121 0.00123 2.02831 R10 2.02885 0.00000 0.00000 0.00234 0.00226 2.03111 R11 4.89272 0.00293 0.00000 0.05867 0.05857 4.95129 R12 3.70287 0.00035 0.00000 0.02670 0.02677 3.72963 R13 4.51892 0.00205 0.00000 0.03784 0.03797 4.55689 R14 4.39450 -0.00012 0.00000 0.03921 0.03919 4.43369 R15 5.01678 0.00302 0.00000 0.09245 0.09241 5.10919 R16 4.40873 -0.00034 0.00000 0.03390 0.03388 4.44262 R17 2.02846 0.00000 0.00000 0.00241 0.00235 2.03081 R18 2.02591 0.00002 0.00000 0.00179 0.00179 2.02770 R19 4.89790 0.00275 0.00000 0.05651 0.05645 4.95435 R20 3.70160 0.00059 0.00000 0.02820 0.02825 3.72986 R21 4.37603 0.00084 0.00000 0.04809 0.04808 4.42411 R22 4.51246 0.00216 0.00000 0.04203 0.04213 4.55459 R23 4.50618 0.00232 0.00000 0.04467 0.04478 4.55096 R24 4.51397 0.00215 0.00000 0.03980 0.03993 4.55390 R25 5.01976 0.00288 0.00000 0.09043 0.09040 5.11016 R26 4.38935 0.00060 0.00000 0.04302 0.04303 4.43238 R27 2.03173 0.00005 0.00000 0.00061 0.00061 2.03234 R28 2.61729 -0.00068 0.00000 0.00482 0.00490 2.62219 R29 2.61940 -0.00082 0.00000 0.00392 0.00402 2.62342 R30 2.02541 -0.00001 0.00000 0.00197 0.00198 2.02739 R31 2.02865 0.00001 0.00000 0.00230 0.00224 2.03089 R32 2.02890 0.00002 0.00000 0.00230 0.00222 2.03112 R33 2.02660 0.00002 0.00000 0.00138 0.00140 2.02799 A1 2.07403 0.00015 0.00000 -0.00486 -0.00496 2.06907 A2 2.07450 0.00016 0.00000 -0.00502 -0.00512 2.06937 A3 2.09560 -0.00082 0.00000 0.00147 0.00119 2.09679 A4 2.06947 -0.00034 0.00000 0.00119 0.00100 2.07047 A5 2.09240 -0.00037 0.00000 -0.00756 -0.00769 2.08471 A6 2.00644 -0.00054 0.00000 -0.01053 -0.01076 1.99568 A7 2.09355 -0.00036 0.00000 -0.00763 -0.00782 2.08573 A8 2.07144 -0.00035 0.00000 0.00028 0.00005 2.07149 A9 2.00770 -0.00057 0.00000 -0.01111 -0.01139 1.99631 A10 2.07514 0.00016 0.00000 -0.00522 -0.00533 2.06981 A11 2.07474 0.00015 0.00000 -0.00509 -0.00520 2.06954 A12 2.09429 -0.00083 0.00000 0.00186 0.00159 2.09588 A13 2.07074 -0.00037 0.00000 0.00056 0.00032 2.07106 A14 2.09395 -0.00035 0.00000 -0.00775 -0.00794 2.08601 A15 2.00809 -0.00057 0.00000 -0.01123 -0.01151 1.99658 A16 2.09294 -0.00035 0.00000 -0.00773 -0.00786 2.08508 A17 2.06854 -0.00036 0.00000 0.00156 0.00137 2.06991 A18 2.00702 -0.00054 0.00000 -0.01071 -0.01094 1.99608 D1 2.91818 -0.00135 0.00000 -0.02085 -0.02079 2.89740 D2 0.29787 0.00141 0.00000 0.01765 0.01756 0.31543 D3 -0.52326 -0.00324 0.00000 -0.05317 -0.05321 -0.57646 D4 3.13961 -0.00048 0.00000 -0.01467 -0.01486 3.12475 D5 -0.28976 -0.00155 0.00000 -0.02172 -0.02164 -0.31140 D6 -2.91973 0.00138 0.00000 0.02108 0.02099 -2.89874 D7 -3.13142 0.00034 0.00000 0.01059 0.01076 -3.12066 D8 0.52179 0.00327 0.00000 0.05339 0.05339 0.57518 D9 -2.92004 0.00138 0.00000 0.02099 0.02091 -2.89914 D10 -0.28978 -0.00155 0.00000 -0.02178 -0.02170 -0.31147 D11 0.52119 0.00328 0.00000 0.05350 0.05350 0.57468 D12 -3.13173 0.00034 0.00000 0.01073 0.01090 -3.12084 D13 0.29835 0.00141 0.00000 0.01755 0.01746 0.31581 D14 2.91920 -0.00136 0.00000 -0.02098 -0.02092 2.89827 D15 3.14038 -0.00048 0.00000 -0.01497 -0.01515 3.12522 D16 -0.52196 -0.00325 0.00000 -0.05350 -0.05353 -0.57550 Item Value Threshold Converged? Maximum Force 0.006420 0.000450 NO RMS Force 0.001730 0.000300 NO Maximum Displacement 0.061601 0.001800 NO RMS Displacement 0.021272 0.001200 NO Predicted change in Energy=-2.961260D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.207678 -0.830605 1.638952 2 1 0 0.357008 -1.894142 1.696465 3 6 0 -1.081467 -0.350842 1.452508 4 1 0 -1.271331 0.692158 1.620283 5 6 0 1.299413 -0.021555 1.358532 6 1 0 2.293056 -0.409849 1.488102 7 1 0 -1.918911 -0.992346 1.658394 8 1 0 1.212308 1.035543 1.520744 9 6 0 -0.079398 0.533126 -0.801250 10 1 0 -0.232903 1.595755 -0.863572 11 6 0 1.210654 0.058533 -0.611600 12 1 0 1.404235 -0.984304 -0.772913 13 6 0 -1.168597 -0.279654 -0.517918 14 1 0 -2.163631 0.103262 -0.654046 15 1 0 2.046926 0.701985 -0.815564 16 1 0 -1.075532 -1.336969 -0.676393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075508 0.000000 3 C 1.388103 2.123795 0.000000 4 H 2.122881 3.057163 1.073334 0.000000 5 C 1.387474 2.123419 2.405380 2.680788 0.000000 6 H 2.132743 2.448433 3.375227 3.733195 1.074656 7 H 2.132820 2.448366 1.074816 1.805095 3.374902 8 H 2.122678 3.057036 2.681067 2.509239 1.073013 9 C 2.810118 3.510080 2.620109 2.703667 2.621727 10 H 3.513398 4.368200 3.142217 2.839781 3.146654 11 C 2.619449 3.141467 3.111583 3.397503 1.973756 12 H 2.696752 2.832370 3.395953 3.961889 2.341139 13 C 2.617207 3.136485 1.973636 2.350931 3.111070 14 H 3.428273 3.983485 2.411402 2.513080 4.007334 15 H 3.428749 3.988232 4.004928 4.116343 2.410183 16 H 2.695154 2.827201 2.346210 3.070897 3.392874 6 7 8 9 10 6 H 0.000000 7 H 4.255464 0.000000 8 H 1.805060 3.733070 0.000000 9 C 3.429122 3.429391 2.704178 0.000000 10 H 3.991652 3.987632 2.843841 1.075467 0.000000 11 C 2.408262 4.006419 2.345515 1.387602 2.123769 12 H 2.496436 4.117599 3.062267 2.122396 3.056983 13 C 4.003013 2.409821 3.399205 1.388252 2.124185 14 H 4.971332 2.570530 4.122599 2.133186 2.449316 15 H 2.569754 4.971830 2.503235 2.133067 2.449234 16 H 4.109985 2.506248 3.961115 2.122529 3.057112 11 12 13 14 15 11 C 0.000000 12 H 1.072849 0.000000 13 C 2.404991 2.679743 0.000000 14 H 3.374848 3.731836 1.074825 0.000000 15 H 1.074702 1.805116 3.375174 4.255978 0.000000 16 H 2.679229 2.506578 1.073168 1.805194 3.731816 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 1.374922 0.026250 -0.283689 2 1 0 1.761834 0.031830 -1.287176 3 6 0 0.974208 -1.183714 0.266080 4 1 0 0.805297 -1.236763 1.324711 5 6 0 0.928152 1.221222 0.261769 6 1 0 1.229196 2.151664 -0.183806 7 1 0 1.314502 -2.102936 -0.174896 8 1 0 0.755855 1.271984 1.319641 9 6 0 -1.376961 -0.027561 0.282888 10 1 0 -1.768422 -0.037299 1.284532 11 6 0 -0.974716 1.183923 -0.261120 12 1 0 -0.799488 1.240547 -1.318047 13 6 0 -0.926137 -1.220574 -0.265494 14 1 0 -1.231865 -2.152975 0.173148 15 1 0 -1.313846 2.102204 0.182427 16 1 0 -0.749862 -1.265535 -1.323130 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6047086 4.2158298 2.5505557 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 233.9548274604 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) = -231.617714809 A.U. after 13 cycles Convg = 0.7448D-08 -V/T = 2.0012 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 0.000786333 -0.001163973 0.012676473 2 1 0.000003251 -0.000001458 0.000136086 3 6 0.000962614 -0.001096599 -0.000373267 4 1 -0.001059954 -0.000125453 0.002848398 5 6 -0.000783283 -0.001063905 0.000149752 6 1 0.000574666 -0.000180697 0.001427642 7 1 -0.000350423 -0.000267025 0.001326904 8 1 0.001252531 0.000352957 0.003153820 9 6 -0.000558026 0.001160422 -0.012184828 10 1 -0.000010852 0.000002342 -0.000141093 11 6 -0.001069602 0.000901026 -0.000059924 12 1 0.001141154 -0.000081883 -0.003551224 13 6 0.000624112 0.001414753 0.000315882 14 1 -0.000502892 0.000133713 -0.001247081 15 1 0.000374044 0.000291618 -0.001389929 16 1 -0.001383672 -0.000275839 -0.003087610 ------------------------------------------------------------------- Cartesian Forces: Max 0.012676473 RMS 0.002798790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003557639 RMS 0.000965921 Search for a saddle point. Step number 9 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.07034 0.01075 0.01612 0.01778 0.01907 Eigenvalues --- 0.01911 0.02004 0.02230 0.02444 0.02470 Eigenvalues --- 0.02784 0.02891 0.03476 0.04162 0.05742 Eigenvalues --- 0.05943 0.07336 0.09164 0.09528 0.09987 Eigenvalues --- 0.11070 0.11211 0.11599 0.11849 0.14691 Eigenvalues --- 0.14857 0.16838 0.17268 0.26262 0.35351 Eigenvalues --- 0.35780 0.36633 0.37600 0.37684 0.38857 Eigenvalues --- 0.39101 0.39442 0.39990 0.40287 0.43917 Eigenvalues --- 0.46450 0.484231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R12 D7 D5 D12 1 0.36709 -0.35426 0.22120 0.21931 0.21833 D10 D4 D15 D2 D13 1 0.21730 0.21395 0.21338 0.20680 0.20539 RFO step: Lambda0=3.807576139D-07 Lambda=-2.52451000D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.826 Iteration 1 RMS(Cart)= 0.02131048 RMS(Int)= 0.00014606 Iteration 2 RMS(Cart)= 0.00015841 RMS(Int)= 0.00007410 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03242 0.00001 0.00000 0.00059 0.00059 2.03301 R2 2.62313 -0.00061 0.00000 0.00276 0.00284 2.62597 R3 2.62195 -0.00060 0.00000 0.00381 0.00388 2.62582 R4 5.31035 0.00356 0.00000 0.08014 0.08008 5.39043 R5 4.95004 0.00163 0.00000 0.06172 0.06166 5.01171 R6 5.09612 0.00181 0.00000 0.09845 0.09839 5.19452 R7 4.94580 0.00178 0.00000 0.06476 0.06469 5.01050 R8 5.09310 0.00193 0.00000 0.10096 0.10090 5.19400 R9 2.02831 0.00008 0.00000 0.00138 0.00139 2.02969 R10 2.03111 -0.00006 0.00000 0.00193 0.00187 2.03298 R11 4.95129 0.00168 0.00000 0.06125 0.06119 5.01248 R12 3.72963 0.00044 0.00000 0.04170 0.04173 3.77136 R13 4.55689 0.00121 0.00000 0.04328 0.04337 4.60026 R14 4.43369 0.00008 0.00000 0.04953 0.04955 4.48324 R15 5.10919 0.00169 0.00000 0.09100 0.09093 5.20012 R16 4.44262 -0.00006 0.00000 0.04409 0.04411 4.48673 R17 2.03081 -0.00003 0.00000 0.00209 0.00204 2.03285 R18 2.02770 0.00004 0.00000 0.00188 0.00188 2.02958 R19 4.95435 0.00158 0.00000 0.05902 0.05898 5.01333 R20 3.72986 0.00058 0.00000 0.04103 0.04105 3.77091 R21 4.42411 0.00058 0.00000 0.05545 0.05547 4.47958 R22 4.55459 0.00127 0.00000 0.04521 0.04529 4.59988 R23 4.55096 0.00136 0.00000 0.04748 0.04757 4.59852 R24 4.55390 0.00126 0.00000 0.04510 0.04520 4.59910 R25 5.11016 0.00161 0.00000 0.08986 0.08979 5.19995 R26 4.43238 0.00044 0.00000 0.05041 0.05044 4.48282 R27 2.03234 0.00001 0.00000 0.00064 0.00064 2.03298 R28 2.62219 -0.00060 0.00000 0.00365 0.00373 2.62591 R29 2.62342 -0.00062 0.00000 0.00257 0.00265 2.62607 R30 2.02739 0.00002 0.00000 0.00208 0.00208 2.02947 R31 2.03089 -0.00002 0.00000 0.00201 0.00196 2.03285 R32 2.03112 -0.00005 0.00000 0.00190 0.00184 2.03297 R33 2.02799 0.00004 0.00000 0.00158 0.00158 2.02958 A1 2.06907 0.00008 0.00000 -0.00488 -0.00493 2.06414 A2 2.06937 0.00008 0.00000 -0.00499 -0.00504 2.06433 A3 2.09679 -0.00046 0.00000 0.00351 0.00337 2.10016 A4 2.07047 -0.00021 0.00000 0.00241 0.00235 2.07282 A5 2.08471 -0.00021 0.00000 -0.00589 -0.00593 2.07878 A6 1.99568 -0.00025 0.00000 -0.00835 -0.00846 1.98722 A7 2.08573 -0.00024 0.00000 -0.00650 -0.00658 2.07915 A8 2.07149 -0.00019 0.00000 0.00155 0.00146 2.07295 A9 1.99631 -0.00025 0.00000 -0.00882 -0.00897 1.98735 A10 2.06981 0.00008 0.00000 -0.00525 -0.00531 2.06450 A11 2.06954 0.00008 0.00000 -0.00516 -0.00521 2.06433 A12 2.09588 -0.00045 0.00000 0.00404 0.00391 2.09980 A13 2.07106 -0.00021 0.00000 0.00183 0.00174 2.07280 A14 2.08601 -0.00023 0.00000 -0.00667 -0.00675 2.07926 A15 1.99658 -0.00025 0.00000 -0.00896 -0.00911 1.98747 A16 2.08508 -0.00020 0.00000 -0.00612 -0.00616 2.07892 A17 2.06991 -0.00022 0.00000 0.00279 0.00273 2.07264 A18 1.99608 -0.00025 0.00000 -0.00856 -0.00868 1.98740 D1 2.89740 -0.00074 0.00000 -0.01930 -0.01926 2.87813 D2 0.31543 0.00062 0.00000 0.00614 0.00609 0.32152 D3 -0.57646 -0.00171 0.00000 -0.04161 -0.04168 -0.61814 D4 3.12475 -0.00035 0.00000 -0.01618 -0.01632 3.10843 D5 -0.31140 -0.00066 0.00000 -0.00964 -0.00959 -0.32099 D6 -2.89874 0.00076 0.00000 0.02002 0.01997 -2.87878 D7 -3.12066 0.00031 0.00000 0.01266 0.01280 -3.10786 D8 0.57518 0.00173 0.00000 0.04232 0.04236 0.61754 D9 -2.89914 0.00076 0.00000 0.02011 0.02007 -2.87907 D10 -0.31147 -0.00066 0.00000 -0.00965 -0.00961 -0.32108 D11 0.57468 0.00174 0.00000 0.04248 0.04252 0.61721 D12 -3.12084 0.00031 0.00000 0.01271 0.01285 -3.10799 D13 0.31581 0.00062 0.00000 0.00594 0.00590 0.32170 D14 2.89827 -0.00075 0.00000 -0.01970 -0.01967 2.87860 D15 3.12522 -0.00035 0.00000 -0.01644 -0.01657 3.10865 D16 -0.57550 -0.00172 0.00000 -0.04208 -0.04214 -0.61764 Item Value Threshold Converged? Maximum Force 0.003558 0.000450 NO RMS Force 0.000966 0.000300 NO Maximum Displacement 0.061289 0.001800 NO RMS Displacement 0.021354 0.001200 NO Predicted change in Energy=-1.337432D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.208882 -0.827475 1.665669 2 1 0 0.359735 -1.890789 1.728897 3 6 0 -1.082859 -0.356958 1.463122 4 1 0 -1.288235 0.682188 1.640936 5 6 0 1.302957 -0.023877 1.368998 6 1 0 2.294501 -0.418761 1.503592 7 1 0 -1.914931 -1.006638 1.670308 8 1 0 1.229340 1.033705 1.541026 9 6 0 -0.079499 0.530013 -0.826475 10 1 0 -0.231851 1.592990 -0.891471 11 6 0 1.212626 0.061217 -0.622617 12 1 0 1.418959 -0.978052 -0.797875 13 6 0 -1.172634 -0.274746 -0.528879 14 1 0 -2.164657 0.118514 -0.665191 15 1 0 2.044357 0.711201 -0.829883 16 1 0 -1.097183 -1.332435 -0.699436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075822 0.000000 3 C 1.389606 2.122346 0.000000 4 H 2.126276 3.056755 1.074067 0.000000 5 C 1.389527 2.122394 2.410792 2.699399 0.000000 6 H 2.131461 2.441506 3.378168 3.750593 1.075736 7 H 2.131362 2.441160 1.075804 1.801595 3.378078 8 H 2.126232 3.056824 2.699310 2.543959 1.074008 9 C 2.852494 3.547272 2.652491 2.751785 2.652938 10 H 3.548501 4.399207 3.173424 2.891123 3.174840 11 C 2.652081 3.172912 3.129606 3.429808 1.995477 12 H 2.748820 2.887840 3.428842 4.004134 2.370494 13 C 2.651441 3.171325 1.995718 2.374275 3.129445 14 H 3.458539 4.017650 2.434354 2.530626 4.022754 15 H 3.458941 4.019410 4.022227 4.148729 2.434150 16 H 2.748547 2.886377 2.372429 3.093953 3.428034 6 7 8 9 10 6 H 0.000000 7 H 4.253553 0.000000 8 H 1.801562 3.750487 0.000000 9 C 3.459084 3.458907 2.751696 0.000000 10 H 4.020687 4.019146 2.892217 1.075804 0.000000 11 C 2.433433 4.022367 2.372207 1.389573 2.122528 12 H 2.525100 4.148200 3.090887 2.126136 3.056827 13 C 4.021530 2.433741 3.430165 1.389657 2.122494 14 H 4.987622 2.604397 4.150203 2.131486 2.441520 15 H 2.604706 4.987774 2.527740 2.131572 2.441816 16 H 4.146282 2.527952 4.003873 2.126155 3.056760 11 12 13 14 15 11 C 0.000000 12 H 1.073950 0.000000 13 C 2.410627 2.698768 0.000000 14 H 3.378038 3.749982 1.075799 0.000000 15 H 1.075739 1.801589 3.378124 4.253727 0.000000 16 H 2.698775 2.542881 1.074005 1.801645 3.750031 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 1.398421 0.001772 -0.278582 2 1 0 1.786524 0.001610 -1.281961 3 6 0 0.965402 -1.203938 0.259715 4 1 0 0.809624 -1.270135 1.320361 5 6 0 0.962127 1.206852 0.258272 6 1 0 1.284670 2.128479 -0.193145 7 1 0 1.291123 -2.125068 -0.190595 8 1 0 0.805597 1.273821 1.318700 9 6 0 -1.399184 -0.002233 0.278291 10 1 0 -1.788985 -0.003536 1.280991 11 6 0 -0.965399 1.204045 -0.258027 12 1 0 -0.807078 1.271075 -1.318126 13 6 0 -0.961592 -1.206579 -0.259493 14 1 0 -1.285323 -2.128840 0.189925 15 1 0 -1.291313 2.124882 0.192587 16 1 0 -0.803487 -1.271803 -1.319793 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5932695 4.1142529 2.5044063 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 232.6631134213 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) = -231.619099553 A.U. after 12 cycles Convg = 0.2688D-08 -V/T = 2.0015 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 0.000244255 -0.000371115 0.003885403 2 1 0.000008773 0.000054624 0.000177458 3 6 0.000492883 -0.000517348 0.000650801 4 1 -0.000243730 -0.000009738 0.000786314 5 6 -0.000360016 -0.000461229 0.000746210 6 1 0.000096254 -0.000153304 0.000462457 7 1 0.000004410 -0.000136466 0.000443201 8 1 0.000301279 0.000085706 0.000916272 9 6 -0.000168060 0.000367016 -0.003715505 10 1 0.000008010 -0.000051084 -0.000183600 11 6 -0.000540782 0.000357744 -0.000694614 12 1 0.000271660 -0.000019958 -0.001054236 13 6 0.000278227 0.000651551 -0.000666017 14 1 -0.000070755 0.000123697 -0.000422746 15 1 0.000016974 0.000165891 -0.000440484 16 1 -0.000339381 -0.000085987 -0.000890913 ------------------------------------------------------------------- Cartesian Forces: Max 0.003885403 RMS 0.000885229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001357752 RMS 0.000362311 Search for a saddle point. Step number 10 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.07007 0.01029 0.01611 0.01770 0.01903 Eigenvalues --- 0.01909 0.01995 0.02223 0.02439 0.02496 Eigenvalues --- 0.02782 0.02885 0.03408 0.04154 0.05721 Eigenvalues --- 0.05892 0.07212 0.09005 0.09351 0.09944 Eigenvalues --- 0.11011 0.11160 0.11529 0.11795 0.14642 Eigenvalues --- 0.14805 0.16817 0.17248 0.26233 0.35296 Eigenvalues --- 0.35779 0.36629 0.37598 0.37666 0.38857 Eigenvalues --- 0.39100 0.39436 0.39987 0.40270 0.43827 Eigenvalues --- 0.46433 0.482701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R12 D7 D5 D12 1 0.36732 -0.35440 0.21995 0.21774 0.21703 D10 D4 D15 D2 D13 1 0.21568 0.21274 0.21211 0.20542 0.20394 RFO step: Lambda0=2.433951599D-08 Lambda=-3.78437756D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01153630 RMS(Int)= 0.00002389 Iteration 2 RMS(Cart)= 0.00003001 RMS(Int)= 0.00001157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03301 -0.00004 0.00000 0.00020 0.00020 2.03321 R2 2.62597 -0.00055 0.00000 0.00017 0.00018 2.62616 R3 2.62582 -0.00054 0.00000 0.00066 0.00067 2.62649 R4 5.39043 0.00136 0.00000 0.04079 0.04078 5.43121 R5 5.01171 0.00059 0.00000 0.03629 0.03629 5.04800 R6 5.19452 0.00048 0.00000 0.04992 0.04990 5.24442 R7 5.01050 0.00066 0.00000 0.03769 0.03769 5.04819 R8 5.19400 0.00052 0.00000 0.05005 0.05003 5.24403 R9 2.02969 0.00005 0.00000 0.00056 0.00056 2.03025 R10 2.03298 -0.00017 0.00000 0.00068 0.00067 2.03365 R11 5.01248 0.00063 0.00000 0.03582 0.03582 5.04830 R12 3.77136 0.00041 0.00000 0.03346 0.03345 3.80481 R13 4.60026 0.00055 0.00000 0.03048 0.03050 4.63076 R14 4.48324 0.00005 0.00000 0.03188 0.03189 4.51513 R15 5.20012 0.00043 0.00000 0.04451 0.04449 5.24461 R16 4.48673 0.00000 0.00000 0.02878 0.02879 4.51552 R17 2.03285 -0.00013 0.00000 0.00080 0.00079 2.03364 R18 2.02958 0.00000 0.00000 0.00076 0.00076 2.03034 R19 5.01333 0.00057 0.00000 0.03474 0.03474 5.04807 R20 3.77091 0.00042 0.00000 0.03238 0.03237 3.80328 R21 4.47958 0.00022 0.00000 0.03403 0.03404 4.51362 R22 4.59988 0.00054 0.00000 0.02981 0.02983 4.62970 R23 4.59852 0.00057 0.00000 0.03091 0.03092 4.62945 R24 4.59910 0.00057 0.00000 0.03146 0.03147 4.63058 R25 5.19995 0.00040 0.00000 0.04509 0.04506 5.24502 R26 4.48282 0.00017 0.00000 0.03123 0.03124 4.51406 R27 2.03298 -0.00004 0.00000 0.00023 0.00023 2.03320 R28 2.62591 -0.00054 0.00000 0.00055 0.00057 2.62648 R29 2.62607 -0.00055 0.00000 0.00005 0.00007 2.62614 R30 2.02947 -0.00001 0.00000 0.00088 0.00088 2.03035 R31 2.03285 -0.00012 0.00000 0.00078 0.00077 2.03363 R32 2.03297 -0.00016 0.00000 0.00068 0.00067 2.03364 R33 2.02958 0.00003 0.00000 0.00068 0.00068 2.03026 A1 2.06414 0.00007 0.00000 -0.00189 -0.00189 2.06225 A2 2.06433 0.00006 0.00000 -0.00202 -0.00202 2.06231 A3 2.10016 -0.00022 0.00000 0.00272 0.00272 2.10288 A4 2.07282 -0.00008 0.00000 0.00161 0.00161 2.07443 A5 2.07878 -0.00012 0.00000 -0.00188 -0.00187 2.07691 A6 1.98722 0.00002 0.00000 -0.00224 -0.00225 1.98497 A7 2.07915 -0.00015 0.00000 -0.00249 -0.00249 2.07666 A8 2.07295 -0.00007 0.00000 0.00136 0.00137 2.07431 A9 1.98735 0.00002 0.00000 -0.00230 -0.00231 1.98503 A10 2.06450 0.00006 0.00000 -0.00218 -0.00219 2.06231 A11 2.06433 0.00007 0.00000 -0.00207 -0.00207 2.06226 A12 2.09980 -0.00022 0.00000 0.00308 0.00308 2.10287 A13 2.07280 -0.00008 0.00000 0.00150 0.00150 2.07430 A14 2.07926 -0.00015 0.00000 -0.00260 -0.00260 2.07666 A15 1.98747 0.00002 0.00000 -0.00238 -0.00240 1.98507 A16 2.07892 -0.00011 0.00000 -0.00203 -0.00203 2.07689 A17 2.07264 -0.00008 0.00000 0.00178 0.00179 2.07442 A18 1.98740 0.00002 0.00000 -0.00236 -0.00238 1.98503 D1 2.87813 -0.00023 0.00000 -0.00841 -0.00841 2.86972 D2 0.32152 0.00009 0.00000 -0.00308 -0.00308 0.31844 D3 -0.61814 -0.00050 0.00000 -0.01255 -0.01257 -0.63071 D4 3.10843 -0.00018 0.00000 -0.00722 -0.00724 3.10119 D5 -0.32099 -0.00009 0.00000 0.00235 0.00235 -0.31863 D6 -2.87878 0.00026 0.00000 0.00940 0.00940 -2.86938 D7 -3.10786 0.00017 0.00000 0.00646 0.00649 -3.10138 D8 0.61754 0.00052 0.00000 0.01352 0.01353 0.63107 D9 -2.87907 0.00026 0.00000 0.00954 0.00953 -2.86953 D10 -0.32108 -0.00009 0.00000 0.00235 0.00235 -0.31873 D11 0.61721 0.00053 0.00000 0.01365 0.01366 0.63087 D12 -3.10799 0.00017 0.00000 0.00646 0.00648 -3.10151 D13 0.32170 0.00009 0.00000 -0.00321 -0.00321 0.31849 D14 2.87860 -0.00024 0.00000 -0.00876 -0.00876 2.86984 D15 3.10865 -0.00018 0.00000 -0.00734 -0.00736 3.10129 D16 -0.61764 -0.00050 0.00000 -0.01290 -0.01291 -0.63055 Item Value Threshold Converged? Maximum Force 0.001358 0.000450 NO RMS Force 0.000362 0.000300 NO Maximum Displacement 0.034157 0.001800 NO RMS Displacement 0.011546 0.001200 NO Predicted change in Energy=-1.943380D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.209431 -0.826402 1.678979 2 1 0 0.360948 -1.889436 1.746972 3 6 0 -1.083213 -0.360140 1.471745 4 1 0 -1.295163 0.677631 1.651648 5 6 0 1.304688 -0.025656 1.377343 6 1 0 2.295099 -0.424498 1.511967 7 1 0 -1.912909 -1.013713 1.678056 8 1 0 1.237135 1.032325 1.551904 9 6 0 -0.079712 0.528889 -0.838933 10 1 0 -0.231684 1.591846 -0.907053 11 6 0 1.213200 0.063075 -0.631226 12 1 0 1.425517 -0.974659 -0.811209 13 6 0 -1.174613 -0.272161 -0.537674 14 1 0 -2.165227 0.126105 -0.672486 15 1 0 2.042545 0.717046 -0.837637 16 1 0 -1.106536 -1.330156 -0.711672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075929 0.000000 3 C 1.389702 2.121343 0.000000 4 H 2.127596 3.056407 1.074364 0.000000 5 C 1.389880 2.121544 2.413061 2.707228 0.000000 6 H 2.130594 2.437665 3.379164 3.758215 1.076156 7 H 2.130590 2.437636 1.076159 1.800821 3.379293 8 H 2.127720 3.056541 2.707286 2.558963 1.074411 9 C 2.874073 3.567826 2.671445 2.775327 2.671323 10 H 3.567921 4.417509 3.192809 2.917829 3.192995 11 C 2.671286 3.192877 3.142469 3.446894 2.012608 12 H 2.775227 2.917948 3.447207 4.024653 2.388507 13 C 2.671387 3.192669 2.013419 2.389512 3.142450 14 H 3.475004 4.037047 2.450493 2.542202 4.033007 15 H 3.475039 4.037539 4.032857 4.163940 2.449934 16 H 2.775022 2.917402 2.389306 3.106779 3.446695 6 7 8 9 10 6 H 0.000000 7 H 4.252305 0.000000 8 H 1.800893 3.758320 0.000000 9 C 3.474969 3.474977 2.775543 0.000000 10 H 4.037565 4.037108 2.918383 1.075924 0.000000 11 C 2.449798 4.032966 2.388739 1.389873 2.121535 12 H 2.540866 4.164500 3.106087 2.127708 3.056542 13 C 4.032758 2.450396 3.447397 1.389693 2.121339 14 H 4.996950 2.624481 4.164758 2.130565 2.437623 15 H 2.624414 4.996985 2.541258 2.130582 2.437665 16 H 4.163641 2.541884 4.024660 2.127583 3.056409 11 12 13 14 15 11 C 0.000000 12 H 1.074414 0.000000 13 C 2.413045 2.707213 0.000000 14 H 3.379267 3.758240 1.076153 0.000000 15 H 1.076149 1.800912 3.379144 4.252273 0.000000 16 H 2.707165 2.558823 1.074367 1.800850 3.758139 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 1.410041 0.000040 -0.277144 2 1 0 1.800076 -0.000146 -1.279887 3 6 0 0.973503 -1.206380 0.256951 4 1 0 0.822236 -1.279130 1.318122 5 6 0 0.972951 1.206681 0.256466 6 1 0 1.296680 2.126196 -0.199390 7 1 0 1.297332 -2.126109 -0.198409 8 1 0 0.822004 1.279833 1.317702 9 6 0 -1.410081 -0.000255 0.277121 10 1 0 -1.800249 -0.000524 1.279808 11 6 0 -0.973203 1.206476 -0.256440 12 1 0 -0.821994 1.279597 -1.317644 13 6 0 -0.973232 -1.206570 -0.256934 14 1 0 -1.296986 -2.126358 0.198346 15 1 0 -1.297272 2.125915 0.199307 16 1 0 -0.821703 -1.279227 -1.318076 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5882020 4.0531139 2.4781422 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 231.9281747485 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) = -231.619311112 A.U. after 11 cycles Convg = 0.2342D-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 -0.000015381 -0.000162647 0.000277704 2 1 0.000003889 0.000049163 0.000051622 3 6 0.000173306 -0.000202906 0.000591203 4 1 0.000065260 0.000008181 -0.000132570 5 6 -0.000057459 -0.000147627 0.000424763 6 1 -0.000105238 -0.000046450 0.000112701 7 1 0.000136359 -0.000029524 0.000086456 8 1 -0.000064566 -0.000046952 -0.000076934 9 6 -0.000078265 0.000154007 -0.000269769 10 1 0.000012146 -0.000044522 -0.000056534 11 6 -0.000133411 0.000109305 -0.000407068 12 1 -0.000066098 0.000035468 0.000064939 13 6 0.000066751 0.000228466 -0.000591496 14 1 0.000110213 0.000062006 -0.000090942 15 1 -0.000115873 0.000016229 -0.000096123 16 1 0.000068366 0.000017803 0.000112046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591496 RMS 0.000182957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000349688 RMS 0.000123195 Search for a saddle point. Step number 11 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.07002 0.00925 0.01611 0.01768 0.01905 Eigenvalues --- 0.01909 0.02007 0.02222 0.02438 0.02549 Eigenvalues --- 0.02784 0.02884 0.03358 0.04152 0.05698 Eigenvalues --- 0.05859 0.07162 0.08954 0.09290 0.09931 Eigenvalues --- 0.10994 0.11146 0.11503 0.11778 0.14632 Eigenvalues --- 0.14796 0.16813 0.17236 0.26228 0.35283 Eigenvalues --- 0.35782 0.36638 0.37604 0.37658 0.38865 Eigenvalues --- 0.39099 0.39434 0.39984 0.40264 0.43794 Eigenvalues --- 0.46427 0.481611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R12 D7 D5 D12 1 0.36620 -0.35550 0.21929 0.21711 0.21634 D10 D4 D15 D2 D13 1 0.21502 0.21253 0.21186 0.20512 0.20361 RFO step: Lambda0=7.205089210D-08 Lambda=-1.51176283D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00218751 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03321 -0.00004 0.00000 -0.00007 -0.00007 2.03314 R2 2.62616 -0.00034 0.00000 -0.00050 -0.00050 2.62566 R3 2.62649 -0.00028 0.00000 -0.00066 -0.00066 2.62584 R4 5.43121 0.00035 0.00000 0.00726 0.00726 5.43847 R5 5.04800 0.00011 0.00000 0.00766 0.00767 5.05566 R6 5.24442 -0.00008 0.00000 0.00528 0.00528 5.24970 R7 5.04819 0.00014 0.00000 0.00761 0.00761 5.05580 R8 5.24403 -0.00007 0.00000 0.00480 0.00480 5.24883 R9 2.03025 0.00003 0.00000 -0.00010 -0.00010 2.03016 R10 2.03365 -0.00018 0.00000 -0.00013 -0.00013 2.03351 R11 5.04830 0.00014 0.00000 0.00737 0.00737 5.05567 R12 3.80481 0.00023 0.00000 0.00924 0.00924 3.81405 R13 4.63076 0.00018 0.00000 0.00890 0.00890 4.63966 R14 4.51513 -0.00005 0.00000 0.00527 0.00527 4.52040 R15 5.24461 -0.00008 0.00000 0.00393 0.00393 5.24854 R16 4.51552 -0.00005 0.00000 0.00473 0.00473 4.52025 R17 2.03364 -0.00016 0.00000 -0.00010 -0.00010 2.03354 R18 2.03034 -0.00002 0.00000 -0.00013 -0.00013 2.03021 R19 5.04807 0.00011 0.00000 0.00747 0.00748 5.05554 R20 3.80328 0.00018 0.00000 0.00972 0.00972 3.81300 R21 4.51362 -0.00001 0.00000 0.00611 0.00611 4.51974 R22 4.62970 0.00015 0.00000 0.00878 0.00878 4.63849 R23 4.62945 0.00016 0.00000 0.00901 0.00901 4.63846 R24 4.63058 0.00019 0.00000 0.00911 0.00911 4.63968 R25 5.24502 -0.00009 0.00000 0.00451 0.00451 5.24952 R26 4.51406 -0.00002 0.00000 0.00561 0.00561 4.51967 R27 2.03320 -0.00004 0.00000 -0.00007 -0.00007 2.03313 R28 2.62648 -0.00027 0.00000 -0.00066 -0.00066 2.62582 R29 2.62614 -0.00033 0.00000 -0.00049 -0.00049 2.62565 R30 2.03035 -0.00003 0.00000 -0.00012 -0.00012 2.03023 R31 2.03363 -0.00015 0.00000 -0.00009 -0.00009 2.03354 R32 2.03364 -0.00018 0.00000 -0.00012 -0.00012 2.03351 R33 2.03026 0.00002 0.00000 -0.00009 -0.00009 2.03017 A1 2.06225 0.00006 0.00000 0.00022 0.00022 2.06246 A2 2.06231 0.00004 0.00000 0.00014 0.00014 2.06245 A3 2.10288 -0.00010 0.00000 0.00033 0.00033 2.10321 A4 2.07443 0.00002 0.00000 0.00018 0.00018 2.07461 A5 2.07691 -0.00009 0.00000 0.00002 0.00002 2.07693 A6 1.98497 0.00008 0.00000 0.00066 0.00066 1.98563 A7 2.07666 -0.00009 0.00000 -0.00005 -0.00005 2.07661 A8 2.07431 0.00000 0.00000 0.00031 0.00031 2.07462 A9 1.98503 0.00007 0.00000 0.00070 0.00070 1.98573 A10 2.06231 0.00004 0.00000 0.00013 0.00012 2.06244 A11 2.06226 0.00006 0.00000 0.00020 0.00020 2.06246 A12 2.10287 -0.00010 0.00000 0.00036 0.00036 2.10323 A13 2.07430 0.00000 0.00000 0.00032 0.00032 2.07462 A14 2.07666 -0.00008 0.00000 -0.00005 -0.00005 2.07661 A15 1.98507 0.00007 0.00000 0.00067 0.00067 1.98574 A16 2.07689 -0.00008 0.00000 0.00002 0.00002 2.07691 A17 2.07442 0.00001 0.00000 0.00019 0.00019 2.07462 A18 1.98503 0.00008 0.00000 0.00061 0.00061 1.98564 D1 2.86972 0.00000 0.00000 0.00021 0.00021 2.86993 D2 0.31844 -0.00005 0.00000 -0.00156 -0.00156 0.31688 D3 -0.63071 0.00000 0.00000 0.00238 0.00238 -0.62833 D4 3.10119 -0.00005 0.00000 0.00062 0.00062 3.10181 D5 -0.31863 0.00001 0.00000 0.00207 0.00207 -0.31656 D6 -2.86938 0.00003 0.00000 0.00009 0.00009 -2.86929 D7 -3.10138 0.00001 0.00000 -0.00012 -0.00012 -3.10150 D8 0.63107 0.00002 0.00000 -0.00210 -0.00210 0.62896 D9 -2.86953 0.00003 0.00000 0.00016 0.00016 -2.86938 D10 -0.31873 0.00002 0.00000 0.00209 0.00209 -0.31663 D11 0.63087 0.00003 0.00000 -0.00200 -0.00200 0.62887 D12 -3.10151 0.00002 0.00000 -0.00007 -0.00007 -3.10158 D13 0.31849 -0.00005 0.00000 -0.00159 -0.00159 0.31690 D14 2.86984 0.00000 0.00000 0.00011 0.00011 2.86995 D15 3.10129 -0.00005 0.00000 0.00055 0.00055 3.10184 D16 -0.63055 -0.00001 0.00000 0.00225 0.00225 -0.62830 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.006024 0.001800 NO RMS Displacement 0.002188 0.001200 NO Predicted change in Energy=-7.530524D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.209616 -0.827053 1.680857 2 1 0 0.361255 -1.889945 1.750160 3 6 0 -1.082885 -0.360958 1.474129 4 1 0 -1.294657 0.677045 1.652592 5 6 0 1.304715 -0.026445 1.379875 6 1 0 2.295004 -0.425503 1.514349 7 1 0 -1.912419 -1.014569 1.680603 8 1 0 1.236926 1.031650 1.553220 9 6 0 -0.079858 0.529542 -0.840699 10 1 0 -0.231771 1.592402 -0.909879 11 6 0 1.212820 0.063772 -0.633764 12 1 0 1.425070 -0.974067 -0.812830 13 6 0 -1.174721 -0.271355 -0.540098 14 1 0 -2.165202 0.127058 -0.674928 15 1 0 2.041994 0.717986 -0.839857 16 1 0 -1.106378 -1.329465 -0.713007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075889 0.000000 3 C 1.389438 2.121210 0.000000 4 H 2.127427 3.056305 1.074312 0.000000 5 C 1.389534 2.121287 2.412760 2.706659 0.000000 6 H 2.130213 2.437126 3.378744 3.757710 1.076106 7 H 2.130304 2.437358 1.076088 1.801103 3.378872 8 H 2.127542 3.056355 2.706868 2.558228 1.074341 9 C 2.877914 3.572262 2.675347 2.777407 2.675278 10 H 3.572184 4.422017 3.197422 2.921278 3.197566 11 C 2.675342 3.197697 3.145452 3.448328 2.017752 12 H 2.778023 2.922234 3.449046 4.025095 2.391741 13 C 2.675412 3.197552 2.018310 2.392015 3.145453 14 H 3.478478 4.041329 2.455202 2.545129 4.035604 15 H 3.478326 4.041581 4.035284 4.164999 2.454581 16 H 2.777560 2.921519 2.392095 3.107665 3.448388 6 7 8 9 10 6 H 0.000000 7 H 4.251711 0.000000 8 H 1.801204 3.757874 0.000000 9 C 3.478266 3.478437 2.777928 0.000000 10 H 4.041462 4.041222 2.922049 1.075887 0.000000 11 C 2.454567 4.035621 2.391708 1.389526 2.121272 12 H 2.544301 4.166255 3.107489 2.127541 3.056355 13 C 4.035282 2.455215 3.449035 1.389432 2.121198 14 H 4.999169 2.629779 4.166222 2.130289 2.437333 15 H 2.629423 4.999185 2.544275 2.130204 2.437112 16 H 4.165052 2.545237 4.025136 2.127429 3.056305 11 12 13 14 15 11 C 0.000000 12 H 1.074349 0.000000 13 C 2.412765 2.706862 0.000000 14 H 3.378866 3.757865 1.076088 0.000000 15 H 1.076103 1.801213 3.378743 4.251693 0.000000 16 H 2.706672 2.558223 1.074321 1.801115 3.757711 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 -1.411998 -0.000092 0.277354 2 1 0 -1.803143 -0.000236 1.279623 3 6 0 -0.975918 -1.206362 -0.256767 4 1 0 -0.823327 -1.278828 -1.317715 5 6 0 -0.975755 1.206398 -0.256386 6 1 0 -1.299453 2.125730 0.199741 7 1 0 -1.299772 -2.125981 0.198631 8 1 0 -0.823716 1.279400 -1.317406 9 6 0 1.411947 -0.000064 -0.277376 10 1 0 1.802987 -0.000200 -1.279685 11 6 0 0.975752 1.206420 0.256396 12 1 0 0.823745 1.279404 1.317430 13 6 0 0.975963 -1.206345 0.256781 14 1 0 1.299825 -2.125944 -0.198651 15 1 0 1.299448 2.125749 -0.199731 16 1 0 0.823461 -1.278818 1.317750 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5894027 4.0391912 2.4731939 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 231.7974224794 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) = -231.619320694 A.U. after 13 cycles Convg = 0.2483D-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 -0.000041587 -0.000108459 -0.000063639 2 1 -0.000001411 0.000017833 0.000010375 3 6 0.000045663 -0.000067125 0.000293806 4 1 0.000041329 0.000010576 -0.000126450 5 6 0.000040844 -0.000052959 0.000168684 6 1 -0.000063383 0.000000125 0.000038969 7 1 0.000070389 -0.000013733 0.000005348 8 1 -0.000049308 -0.000024205 -0.000110948 9 6 -0.000065006 0.000095425 0.000055640 10 1 0.000002218 -0.000015963 -0.000012874 11 6 0.000009980 0.000051529 -0.000167185 12 1 -0.000046244 0.000016348 0.000115613 13 6 0.000003872 0.000068440 -0.000293920 14 1 0.000062601 0.000031220 -0.000009605 15 1 -0.000062164 -0.000017243 -0.000031233 16 1 0.000052207 0.000008193 0.000127419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293920 RMS 0.000087942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000128632 RMS 0.000048584 Search for a saddle point. Step number 12 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 Eigenvalues --- -0.07006 0.00825 0.01611 0.01774 0.01908 Eigenvalues --- 0.01910 0.02024 0.02222 0.02439 0.02536 Eigenvalues --- 0.02781 0.02885 0.03316 0.04153 0.05540 Eigenvalues --- 0.05806 0.07155 0.08957 0.09294 0.09932 Eigenvalues --- 0.10994 0.11147 0.11480 0.11776 0.14636 Eigenvalues --- 0.14801 0.16814 0.17210 0.26228 0.35287 Eigenvalues --- 0.35784 0.36640 0.37588 0.37657 0.38866 Eigenvalues --- 0.39099 0.39434 0.39983 0.40264 0.43793 Eigenvalues --- 0.46429 0.479521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R20 D7 D12 D5 1 0.36263 -0.35884 -0.21946 -0.21647 -0.21566 D10 D4 D15 D2 D13 1 -0.21354 -0.21232 -0.21169 -0.20658 -0.20510 RFO step: Lambda0=5.947162954D-08 Lambda=-2.89877555D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087228 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03314 -0.00002 0.00000 -0.00005 -0.00005 2.03309 R2 2.62566 -0.00013 0.00000 -0.00023 -0.00023 2.62543 R3 2.62584 -0.00007 0.00000 -0.00042 -0.00042 2.62542 R4 5.43847 0.00011 0.00000 0.00190 0.00190 5.44037 R5 5.05566 0.00003 0.00000 0.00295 0.00295 5.05861 R6 5.24970 -0.00007 0.00000 -0.00025 -0.00025 5.24945 R7 5.05580 0.00004 0.00000 0.00265 0.00265 5.05845 R8 5.24883 -0.00007 0.00000 -0.00013 -0.00013 5.24870 R9 2.03016 0.00002 0.00000 -0.00008 -0.00008 2.03007 R10 2.03351 -0.00008 0.00000 -0.00013 -0.00013 2.03338 R11 5.05567 0.00004 0.00000 0.00270 0.00270 5.05837 R12 3.81405 0.00009 0.00000 0.00422 0.00422 3.81827 R13 4.63966 0.00006 0.00000 0.00378 0.00378 4.64344 R14 4.52040 -0.00004 0.00000 0.00131 0.00131 4.52172 R15 5.24854 -0.00006 0.00000 -0.00009 -0.00009 5.24845 R16 4.52025 -0.00004 0.00000 0.00132 0.00132 4.52157 R17 2.03354 -0.00008 0.00000 -0.00013 -0.00013 2.03342 R18 2.03021 0.00000 0.00000 -0.00013 -0.00013 2.03008 R19 5.05554 0.00004 0.00000 0.00299 0.00299 5.05854 R20 3.81300 0.00006 0.00000 0.00513 0.00513 3.81813 R21 4.51974 -0.00003 0.00000 0.00182 0.00182 4.52155 R22 4.63849 0.00004 0.00000 0.00450 0.00450 4.64299 R23 4.63846 0.00005 0.00000 0.00454 0.00454 4.64300 R24 4.63968 0.00006 0.00000 0.00380 0.00380 4.64348 R25 5.24952 -0.00007 0.00000 -0.00027 -0.00026 5.24926 R26 4.51967 -0.00003 0.00000 0.00178 0.00178 4.52145 R27 2.03313 -0.00002 0.00000 -0.00004 -0.00004 2.03309 R28 2.62582 -0.00007 0.00000 -0.00041 -0.00041 2.62542 R29 2.62565 -0.00013 0.00000 -0.00022 -0.00022 2.62543 R30 2.03023 -0.00001 0.00000 -0.00014 -0.00014 2.03009 R31 2.03354 -0.00008 0.00000 -0.00013 -0.00013 2.03341 R32 2.03351 -0.00008 0.00000 -0.00013 -0.00013 2.03338 R33 2.03017 0.00002 0.00000 -0.00009 -0.00009 2.03008 A1 2.06246 0.00002 0.00000 0.00018 0.00018 2.06265 A2 2.06245 0.00002 0.00000 0.00016 0.00016 2.06261 A3 2.10321 -0.00004 0.00000 0.00021 0.00021 2.10342 A4 2.07461 0.00002 0.00000 0.00024 0.00024 2.07486 A5 2.07693 -0.00004 0.00000 0.00013 0.00013 2.07705 A6 1.98563 0.00004 0.00000 0.00064 0.00064 1.98626 A7 2.07661 -0.00003 0.00000 0.00033 0.00033 2.07695 A8 2.07462 0.00001 0.00000 0.00035 0.00035 2.07498 A9 1.98573 0.00003 0.00000 0.00056 0.00056 1.98629 A10 2.06244 0.00002 0.00000 0.00017 0.00017 2.06261 A11 2.06246 0.00002 0.00000 0.00018 0.00018 2.06264 A12 2.10323 -0.00004 0.00000 0.00020 0.00020 2.10344 A13 2.07462 0.00001 0.00000 0.00036 0.00036 2.07498 A14 2.07661 -0.00003 0.00000 0.00033 0.00033 2.07694 A15 1.98574 0.00002 0.00000 0.00055 0.00055 1.98629 A16 2.07691 -0.00004 0.00000 0.00013 0.00013 2.07705 A17 2.07462 0.00002 0.00000 0.00025 0.00025 2.07487 A18 1.98564 0.00004 0.00000 0.00062 0.00062 1.98625 D1 2.86993 0.00002 0.00000 0.00104 0.00104 2.87096 D2 0.31688 -0.00004 0.00000 -0.00101 -0.00101 0.31587 D3 -0.62833 0.00004 0.00000 0.00281 0.00281 -0.62551 D4 3.10181 -0.00002 0.00000 0.00077 0.00077 3.10258 D5 -0.31656 0.00000 0.00000 0.00115 0.00115 -0.31541 D6 -2.86929 -0.00001 0.00000 -0.00131 -0.00131 -2.87060 D7 -3.10150 -0.00002 0.00000 -0.00063 -0.00063 -3.10213 D8 0.62896 -0.00003 0.00000 -0.00310 -0.00310 0.62587 D9 -2.86938 -0.00001 0.00000 -0.00124 -0.00124 -2.87061 D10 -0.31663 0.00001 0.00000 0.00120 0.00120 -0.31543 D11 0.62887 -0.00003 0.00000 -0.00301 -0.00301 0.62586 D12 -3.10158 -0.00002 0.00000 -0.00057 -0.00057 -3.10215 D13 0.31690 -0.00004 0.00000 -0.00104 -0.00104 0.31586 D14 2.86995 0.00002 0.00000 0.00099 0.00099 2.87094 D15 3.10184 -0.00002 0.00000 0.00073 0.00073 3.10257 D16 -0.62830 0.00004 0.00000 0.00276 0.00276 -0.62553 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.002554 0.001800 NO RMS Displacement 0.000872 0.001200 YES Predicted change in Energy=-1.419624D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.209716 -0.827533 1.681152 2 1 0 0.361401 -1.890375 1.750717 3 6 0 -1.082737 -0.361311 1.475229 4 1 0 -1.294209 0.676910 1.652505 5 6 0 1.304717 -0.026778 1.381226 6 1 0 2.295050 -0.425592 1.515555 7 1 0 -1.912248 -1.014882 1.681573 8 1 0 1.236401 1.031448 1.553141 9 6 0 -0.079915 0.530023 -0.841016 10 1 0 -0.231792 1.592844 -0.910503 11 6 0 1.212629 0.064073 -0.635097 12 1 0 1.424542 -0.974007 -0.812725 13 6 0 -1.174763 -0.270986 -0.541192 14 1 0 -2.165204 0.127394 -0.675881 15 1 0 2.041924 0.718076 -0.841023 16 1 0 -1.106003 -1.329208 -0.712938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075863 0.000000 3 C 1.389318 2.121194 0.000000 4 H 2.127431 3.056410 1.074268 0.000000 5 C 1.389313 2.121170 2.412610 2.706138 0.000000 6 H 2.130163 2.437190 3.378640 3.757266 1.076037 7 H 2.130219 2.437365 1.076020 1.801382 3.378671 8 H 2.127505 3.056421 2.706335 2.557256 1.074273 9 C 2.878919 3.573538 2.676775 2.777361 2.676863 10 H 3.573489 4.423436 3.199148 2.921758 3.199384 11 C 2.676902 3.199464 3.146925 3.448613 2.020469 12 H 2.777891 2.922539 3.449142 4.024238 2.392702 13 C 2.676816 3.199230 2.020540 2.392714 3.146927 14 H 3.479618 4.042710 2.457202 2.545974 4.036807 15 H 3.479548 4.042931 4.036534 4.165232 2.456964 16 H 2.777492 2.921948 2.392789 3.107290 3.448684 6 7 8 9 10 6 H 0.000000 7 H 4.251610 0.000000 8 H 1.801420 3.757386 0.000000 9 C 3.479524 3.479602 2.777787 0.000000 10 H 4.042866 4.042650 2.922379 1.075864 0.000000 11 C 2.456972 4.036826 2.392648 1.389310 2.121165 12 H 2.545472 4.166216 3.107180 2.127510 3.056424 13 C 4.036548 2.457224 3.449098 1.389318 2.121190 14 H 5.000206 2.631800 4.166146 2.130214 2.437350 15 H 2.631635 5.000211 2.545406 2.130156 2.437177 16 H 4.165317 2.546078 4.024260 2.127440 3.056414 11 12 13 14 15 11 C 0.000000 12 H 1.074276 0.000000 13 C 2.412618 2.706355 0.000000 14 H 3.378673 3.757404 1.076021 0.000000 15 H 1.076036 1.801418 3.378642 4.251601 0.000000 16 H 2.706168 2.557300 1.074271 1.801380 3.757289 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 -1.412443 -0.000065 0.277652 2 1 0 -1.803882 -0.000166 1.279779 3 6 0 -0.977069 -1.206303 -0.256801 4 1 0 -0.823248 -1.278396 -1.317553 5 6 0 -0.977125 1.206307 -0.256535 6 1 0 -1.300640 2.125723 0.199392 7 1 0 -1.300813 -2.125887 0.198583 8 1 0 -0.823586 1.278860 -1.317301 9 6 0 1.412411 -0.000038 -0.277666 10 1 0 1.803783 -0.000133 -1.279818 11 6 0 0.977113 1.206328 0.256544 12 1 0 0.823634 1.278891 1.317321 13 6 0 0.977103 -1.206290 0.256811 14 1 0 1.300842 -2.125859 -0.198609 15 1 0 1.300604 2.125742 -0.199402 16 1 0 0.823369 -1.278409 1.317577 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5897889 4.0337104 2.4713722 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 231.7485911888 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) = -231.619322297 A.U. after 9 cycles Convg = 0.7622D-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 -0.000007306 -0.000018738 -0.000035728 2 1 -0.000002978 0.000004210 0.000006329 3 6 0.000023228 -0.000011458 0.000019530 4 1 0.000024730 -0.000002327 -0.000041006 5 6 0.000009548 -0.000026579 0.000007967 6 1 -0.000030641 0.000004037 0.000011381 7 1 0.000024463 -0.000005094 -0.000007627 8 1 -0.000033864 -0.000015766 -0.000040571 9 6 -0.000011165 0.000014507 0.000029219 10 1 -0.000002133 -0.000004926 -0.000006254 11 6 0.000000083 0.000026257 -0.000008692 12 1 -0.000035266 0.000007345 0.000046523 13 6 0.000018548 0.000017555 -0.000022059 14 1 0.000022815 0.000011791 0.000005480 15 1 -0.000028388 -0.000011735 -0.000008320 16 1 0.000028327 0.000010921 0.000043828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046523 RMS 0.000021377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055718 RMS 0.000020090 Search for a saddle point. Step number 13 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 Eigenvalues --- -0.07004 0.00979 0.01611 0.01767 0.01874 Eigenvalues --- 0.01909 0.01932 0.02222 0.02241 0.02440 Eigenvalues --- 0.02762 0.02884 0.03294 0.04153 0.05325 Eigenvalues --- 0.05793 0.07153 0.08965 0.09302 0.09934 Eigenvalues --- 0.10995 0.11149 0.11447 0.11775 0.14638 Eigenvalues --- 0.14806 0.16815 0.17180 0.26226 0.35292 Eigenvalues --- 0.35785 0.36642 0.37564 0.37656 0.38867 Eigenvalues --- 0.39099 0.39434 0.39981 0.40261 0.43795 Eigenvalues --- 0.46430 0.476081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R20 D7 D12 D5 1 0.36552 -0.35590 -0.22068 -0.21765 -0.21449 D10 D4 D15 D2 D13 1 -0.21233 -0.21112 -0.21051 -0.20780 -0.20633 RFO step: Lambda0=2.169839662D-09 Lambda=-3.23189763D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044379 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 0.00000 0.00000 -0.00002 -0.00002 2.03307 R2 2.62543 -0.00005 0.00000 -0.00008 -0.00008 2.62534 R3 2.62542 -0.00004 0.00000 -0.00014 -0.00014 2.62528 R4 5.44037 0.00005 0.00000 0.00048 0.00048 5.44085 R5 5.05861 0.00000 0.00000 0.00007 0.00007 5.05868 R6 5.24945 -0.00004 0.00000 -0.00129 -0.00129 5.24816 R7 5.05845 0.00000 0.00000 0.00003 0.00003 5.05848 R8 5.24870 -0.00004 0.00000 -0.00099 -0.00099 5.24771 R9 2.03007 0.00000 0.00000 -0.00004 -0.00004 2.03003 R10 2.03338 -0.00002 0.00000 -0.00002 -0.00002 2.03336 R11 5.05837 0.00000 0.00000 0.00006 0.00006 5.05843 R12 3.81827 0.00001 0.00000 -0.00005 -0.00005 3.81822 R13 4.64344 0.00001 0.00000 0.00016 0.00016 4.64360 R14 4.52172 -0.00002 0.00000 -0.00057 -0.00057 4.52114 R15 5.24845 -0.00003 0.00000 -0.00087 -0.00087 5.24759 R16 4.52157 -0.00002 0.00000 -0.00050 -0.00050 4.52107 R17 2.03342 -0.00003 0.00000 -0.00005 -0.00005 2.03337 R18 2.03008 0.00000 0.00000 -0.00006 -0.00006 2.03002 R19 5.05854 0.00000 0.00000 0.00010 0.00010 5.05864 R20 3.81813 0.00001 0.00000 0.00022 0.00022 3.81835 R21 4.52155 -0.00001 0.00000 -0.00041 -0.00041 4.52115 R22 4.64299 0.00001 0.00000 0.00066 0.00066 4.64365 R23 4.64300 0.00001 0.00000 0.00066 0.00066 4.64366 R24 4.64348 0.00001 0.00000 0.00014 0.00014 4.64362 R25 5.24926 -0.00004 0.00000 -0.00121 -0.00121 5.24805 R26 4.52145 -0.00001 0.00000 -0.00036 -0.00036 4.52109 R27 2.03309 0.00000 0.00000 -0.00002 -0.00002 2.03307 R28 2.62542 -0.00004 0.00000 -0.00014 -0.00014 2.62527 R29 2.62543 -0.00006 0.00000 -0.00009 -0.00009 2.62534 R30 2.03009 0.00000 0.00000 -0.00006 -0.00006 2.03003 R31 2.03341 -0.00003 0.00000 -0.00004 -0.00004 2.03337 R32 2.03338 -0.00002 0.00000 -0.00002 -0.00002 2.03336 R33 2.03008 0.00000 0.00000 -0.00004 -0.00004 2.03004 A1 2.06265 0.00001 0.00000 0.00021 0.00021 2.06286 A2 2.06261 0.00001 0.00000 0.00025 0.00025 2.06286 A3 2.10342 -0.00003 0.00000 -0.00033 -0.00033 2.10309 A4 2.07486 -0.00001 0.00000 -0.00023 -0.00023 2.07462 A5 2.07705 -0.00002 0.00000 0.00004 0.00004 2.07709 A6 1.98626 0.00002 0.00000 0.00022 0.00022 1.98649 A7 2.07695 -0.00001 0.00000 0.00012 0.00012 2.07707 A8 2.07498 -0.00002 0.00000 -0.00034 -0.00034 2.07463 A9 1.98629 0.00002 0.00000 0.00023 0.00023 1.98652 A10 2.06261 0.00001 0.00000 0.00025 0.00025 2.06286 A11 2.06264 0.00001 0.00000 0.00021 0.00021 2.06285 A12 2.10344 -0.00003 0.00000 -0.00033 -0.00033 2.10311 A13 2.07498 -0.00002 0.00000 -0.00035 -0.00035 2.07463 A14 2.07694 -0.00001 0.00000 0.00013 0.00013 2.07707 A15 1.98629 0.00002 0.00000 0.00024 0.00024 1.98652 A16 2.07705 -0.00002 0.00000 0.00004 0.00004 2.07709 A17 2.07487 -0.00001 0.00000 -0.00024 -0.00024 2.07463 A18 1.98625 0.00002 0.00000 0.00023 0.00023 1.98649 D1 2.87096 0.00000 0.00000 -0.00005 -0.00005 2.87092 D2 0.31587 -0.00001 0.00000 -0.00018 -0.00018 0.31569 D3 -0.62551 0.00000 0.00000 0.00041 0.00041 -0.62510 D4 3.10258 -0.00001 0.00000 0.00028 0.00028 3.10286 D5 -0.31541 -0.00001 0.00000 -0.00007 -0.00007 -0.31548 D6 -2.87060 0.00000 0.00000 -0.00016 -0.00016 -2.87076 D7 -3.10213 -0.00001 0.00000 -0.00052 -0.00052 -3.10265 D8 0.62587 0.00000 0.00000 -0.00061 -0.00061 0.62526 D9 -2.87061 0.00000 0.00000 -0.00015 -0.00015 -2.87076 D10 -0.31543 -0.00001 0.00000 -0.00005 -0.00005 -0.31548 D11 0.62586 0.00000 0.00000 -0.00060 -0.00060 0.62525 D12 -3.10215 -0.00001 0.00000 -0.00051 -0.00051 -3.10266 D13 0.31586 -0.00001 0.00000 -0.00018 -0.00018 0.31568 D14 2.87094 0.00000 0.00000 -0.00004 -0.00004 2.87091 D15 3.10257 -0.00001 0.00000 0.00028 0.00028 3.10286 D16 -0.62553 0.00000 0.00000 0.00043 0.00043 -0.62510 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001634 0.001800 YES RMS Displacement 0.000444 0.001200 YES Predicted change in Energy=-1.605097D-07 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) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.8789 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6769 -DE/DX = 0.0 ! ! R6 R(1,12) 2.7779 -DE/DX = 0.0 ! ! R7 R(1,13) 2.6768 -DE/DX = 0.0 ! ! R8 R(1,16) 2.7775 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0743 -DE/DX = 0.0 ! ! R10 R(3,7) 1.076 -DE/DX = 0.0 ! ! R11 R(3,9) 2.6768 -DE/DX = 0.0 ! ! R12 R(3,13) 2.0205 -DE/DX = 0.0 ! ! R13 R(3,14) 2.4572 -DE/DX = 0.0 ! ! R14 R(3,16) 2.3928 -DE/DX = 0.0 ! ! R15 R(4,9) 2.7774 -DE/DX = 0.0 ! ! R16 R(4,13) 2.3927 -DE/DX = 0.0 ! ! R17 R(5,6) 1.076 -DE/DX = 0.0 ! ! R18 R(5,8) 1.0743 -DE/DX = 0.0 ! ! R19 R(5,9) 2.6769 -DE/DX = 0.0 ! ! R20 R(5,11) 2.0205 -DE/DX = 0.0 ! ! R21 R(5,12) 2.3927 -DE/DX = 0.0 ! ! R22 R(5,15) 2.457 -DE/DX = 0.0 ! ! R23 R(6,11) 2.457 -DE/DX = 0.0 ! ! R24 R(7,13) 2.4572 -DE/DX = 0.0 ! ! R25 R(8,9) 2.7778 -DE/DX = 0.0 ! ! R26 R(8,11) 2.3926 -DE/DX = 0.0 ! ! R27 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R28 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R29 R(9,13) 1.3893 -DE/DX = -0.0001 ! ! R30 R(11,12) 1.0743 -DE/DX = 0.0 ! ! R31 R(11,15) 1.076 -DE/DX = 0.0 ! ! R32 R(13,14) 1.076 -DE/DX = 0.0 ! ! R33 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1809 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.1791 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.5172 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.8805 -DE/DX = 0.0 ! ! A5 A(1,3,7) 119.0064 -DE/DX = 0.0 ! ! A6 A(4,3,7) 113.8044 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.0003 -DE/DX = 0.0 ! ! A8 A(1,5,8) 118.8874 -DE/DX = 0.0 ! ! A9 A(6,5,8) 113.8063 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.1788 -DE/DX = 0.0 ! ! A11 A(10,9,13) 118.1805 -DE/DX = 0.0 ! ! A12 A(11,9,13) 120.518 -DE/DX = 0.0 ! ! A13 A(9,11,12) 118.8878 -DE/DX = 0.0 ! ! A14 A(9,11,15) 118.9999 -DE/DX = 0.0 ! ! A15 A(12,11,15) 113.8059 -DE/DX = 0.0 ! ! A16 A(9,13,14) 119.0059 -DE/DX = 0.0 ! ! A17 A(9,13,16) 118.8811 -DE/DX = 0.0 ! ! A18 A(14,13,16) 113.8039 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 164.4941 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 18.098 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -35.8393 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) 177.7645 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -18.0719 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) -164.4735 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) -177.7388 -DE/DX = 0.0 ! ! D8 D(3,1,5,8) 35.8596 -DE/DX = 0.0 ! ! D9 D(10,9,11,12) -164.4739 -DE/DX = 0.0 ! ! D10 D(10,9,11,15) -18.0729 -DE/DX = 0.0 ! ! D11 D(13,9,11,12) 35.8589 -DE/DX = 0.0 ! ! D12 D(13,9,11,15) -177.7401 -DE/DX = 0.0 ! ! D13 D(10,9,13,14) 18.0976 -DE/DX = 0.0 ! ! D14 D(10,9,13,16) 164.4928 -DE/DX = 0.0 ! ! D15 D(11,9,13,14) 177.7644 -DE/DX = 0.0 ! ! D16 D(11,9,13,16) -35.8403 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.209716 -0.827533 1.681152 2 1 0 0.361401 -1.890375 1.750717 3 6 0 -1.082737 -0.361311 1.475229 4 1 0 -1.294209 0.676910 1.652505 5 6 0 1.304717 -0.026778 1.381226 6 1 0 2.295050 -0.425592 1.515555 7 1 0 -1.912248 -1.014882 1.681573 8 1 0 1.236401 1.031448 1.553141 9 6 0 -0.079915 0.530023 -0.841016 10 1 0 -0.231792 1.592844 -0.910503 11 6 0 1.212629 0.064073 -0.635097 12 1 0 1.424542 -0.974007 -0.812725 13 6 0 -1.174763 -0.270986 -0.541192 14 1 0 -2.165204 0.127394 -0.675881 15 1 0 2.041924 0.718076 -0.841023 16 1 0 -1.106003 -1.329208 -0.712938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075863 0.000000 3 C 1.389318 2.121194 0.000000 4 H 2.127431 3.056410 1.074268 0.000000 5 C 1.389313 2.121170 2.412610 2.706138 0.000000 6 H 2.130163 2.437190 3.378640 3.757266 1.076037 7 H 2.130219 2.437365 1.076020 1.801382 3.378671 8 H 2.127505 3.056421 2.706335 2.557256 1.074273 9 C 2.878919 3.573538 2.676775 2.777361 2.676863 10 H 3.573489 4.423436 3.199148 2.921758 3.199384 11 C 2.676902 3.199464 3.146925 3.448613 2.020469 12 H 2.777891 2.922539 3.449142 4.024238 2.392702 13 C 2.676816 3.199230 2.020540 2.392714 3.146927 14 H 3.479618 4.042710 2.457202 2.545974 4.036807 15 H 3.479548 4.042931 4.036534 4.165232 2.456964 16 H 2.777492 2.921948 2.392789 3.107290 3.448684 6 7 8 9 10 6 H 0.000000 7 H 4.251610 0.000000 8 H 1.801420 3.757386 0.000000 9 C 3.479524 3.479602 2.777787 0.000000 10 H 4.042866 4.042650 2.922379 1.075864 0.000000 11 C 2.456972 4.036826 2.392648 1.389310 2.121165 12 H 2.545472 4.166216 3.107180 2.127510 3.056424 13 C 4.036548 2.457224 3.449098 1.389318 2.121190 14 H 5.000206 2.631800 4.166146 2.130214 2.437350 15 H 2.631635 5.000211 2.545406 2.130156 2.437177 16 H 4.165317 2.546078 4.024260 2.127440 3.056414 11 12 13 14 15 11 C 0.000000 12 H 1.074276 0.000000 13 C 2.412618 2.706355 0.000000 14 H 3.378673 3.757404 1.076021 0.000000 15 H 1.076036 1.801418 3.378642 4.251601 0.000000 16 H 2.706168 2.557300 1.074271 1.801380 3.757289 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 -1.412443 -0.000065 0.277652 2 1 0 -1.803882 -0.000166 1.279779 3 6 0 -0.977069 -1.206303 -0.256801 4 1 0 -0.823248 -1.278396 -1.317553 5 6 0 -0.977125 1.206307 -0.256535 6 1 0 -1.300640 2.125723 0.199392 7 1 0 -1.300813 -2.125887 0.198583 8 1 0 -0.823586 1.278860 -1.317301 9 6 0 1.412411 -0.000038 -0.277666 10 1 0 1.803783 -0.000133 -1.279818 11 6 0 0.977113 1.206328 0.256544 12 1 0 0.823634 1.278891 1.317321 13 6 0 0.977103 -1.206290 0.256811 14 1 0 1.300842 -2.125859 -0.198609 15 1 0 1.300604 2.125742 -0.199402 16 1 0 0.823369 -1.278409 1.317577 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5897889 4.0337104 2.4713722 ********************************************************************** 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 -- -11.17065 -11.17002 -11.16994 -11.16973 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10049 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76460 -0.74763 -0.65465 -0.63080 -0.60683 Alpha occ. eigenvalues -- -0.57224 -0.52885 -0.50787 -0.50757 -0.50299 Alpha occ. eigenvalues -- -0.47894 -0.33715 -0.28104 Alpha virt. eigenvalues -- 0.14413 0.20676 0.27998 0.28795 0.30968 Alpha virt. eigenvalues -- 0.32787 0.33100 0.34107 0.37752 0.38025 Alpha virt. eigenvalues -- 0.38456 0.38813 0.41871 0.53027 0.53979 Alpha virt. eigenvalues -- 0.57307 0.57358 0.87992 0.88837 0.89371 Alpha virt. eigenvalues -- 0.93609 0.97942 0.98261 1.06964 1.07132 Alpha virt. eigenvalues -- 1.07487 1.09171 1.12127 1.14696 1.20028 Alpha virt. eigenvalues -- 1.26120 1.28947 1.29571 1.31539 1.33171 Alpha virt. eigenvalues -- 1.34287 1.38373 1.40628 1.41954 1.43374 Alpha virt. eigenvalues -- 1.45966 1.48818 1.61263 1.62733 1.67668 Alpha virt. eigenvalues -- 1.77710 1.95832 2.00068 2.28249 2.30780 Alpha virt. eigenvalues -- 2.75359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303626 0.407693 0.438468 -0.049710 0.438466 -0.044487 2 H 0.407693 0.468790 -0.042400 0.002275 -0.042403 -0.002382 3 C 0.438468 -0.042400 5.372988 0.397053 -0.112775 0.003385 4 H -0.049710 0.002275 0.397053 0.474435 0.000554 -0.000042 5 C 0.438466 -0.042403 -0.112775 0.000554 5.373024 0.387620 6 H -0.044487 -0.002382 0.003385 -0.000042 0.387620 0.471822 7 H -0.044473 -0.002380 0.387623 -0.024097 0.003384 -0.000062 8 H -0.049693 0.002274 0.000553 0.001852 0.397054 -0.024096 9 C -0.052717 0.000010 -0.055810 -0.006377 -0.055800 0.001084 10 H 0.000010 0.000004 0.000217 0.000398 0.000220 -0.000016 11 C -0.055794 0.000220 -0.018449 0.000460 0.093364 -0.010557 12 H -0.006371 0.000397 0.000459 -0.000005 -0.020975 -0.000563 13 C -0.055803 0.000217 0.093386 -0.020978 -0.018449 0.000187 14 H 0.001083 -0.000016 -0.010550 -0.000561 0.000187 0.000000 15 H 0.001084 -0.000016 0.000187 -0.000011 -0.010558 -0.000292 16 H -0.006375 0.000398 -0.020973 0.000957 0.000460 -0.000011 7 8 9 10 11 12 1 C -0.044473 -0.049693 -0.052717 0.000010 -0.055794 -0.006371 2 H -0.002380 0.002274 0.000010 0.000004 0.000220 0.000397 3 C 0.387623 0.000553 -0.055810 0.000217 -0.018449 0.000459 4 H -0.024097 0.001852 -0.006377 0.000398 0.000460 -0.000005 5 C 0.003384 0.397054 -0.055800 0.000220 0.093364 -0.020975 6 H -0.000062 -0.024096 0.001084 -0.000016 -0.010557 -0.000563 7 H 0.471793 -0.000042 0.001083 -0.000016 0.000187 -0.000011 8 H -0.000042 0.474410 -0.006373 0.000397 -0.020980 0.000956 9 C 0.001083 -0.006373 5.303637 0.407693 0.438465 -0.049692 10 H -0.000016 0.000397 0.407693 0.468792 -0.042404 0.002274 11 C 0.000187 -0.020980 0.438465 -0.042404 5.373026 0.397053 12 H -0.000011 0.000956 -0.049692 0.002274 0.397053 0.474406 13 C -0.010548 0.000459 0.438469 -0.042401 -0.112774 0.000553 14 H -0.000291 -0.000011 -0.044475 -0.002380 0.003384 -0.000042 15 H 0.000000 -0.000563 -0.044489 -0.002382 0.387620 -0.024096 16 H -0.000561 -0.000005 -0.049708 0.002275 0.000554 0.001852 13 14 15 16 1 C -0.055803 0.001083 0.001084 -0.006375 2 H 0.000217 -0.000016 -0.000016 0.000398 3 C 0.093386 -0.010550 0.000187 -0.020973 4 H -0.020978 -0.000561 -0.000011 0.000957 5 C -0.018449 0.000187 -0.010558 0.000460 6 H 0.000187 0.000000 -0.000292 -0.000011 7 H -0.010548 -0.000291 0.000000 -0.000561 8 H 0.000459 -0.000011 -0.000563 -0.000005 9 C 0.438469 -0.044475 -0.044489 -0.049708 10 H -0.042401 -0.002380 -0.002382 0.002275 11 C -0.112774 0.003384 0.387620 0.000554 12 H 0.000553 -0.000042 -0.024096 0.001852 13 C 5.372990 0.387622 0.003385 0.397051 14 H 0.387622 0.471798 -0.000062 -0.024097 15 H 0.003385 -0.000062 0.471825 -0.000042 16 H 0.397051 -0.024097 -0.000042 0.474430 Mulliken atomic charges: 1 1 C -0.225008 2 H 0.207319 3 C -0.433362 4 H 0.223798 5 C -0.433374 6 H 0.218408 7 H 0.218413 8 H 0.223805 9 C -0.225001 10 H 0.207319 11 C -0.433375 12 H 0.223803 13 C -0.433364 14 H 0.218413 15 H 0.218409 16 H 0.223795 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017689 3 C 0.008849 5 C 0.008840 9 C -0.017682 11 C 0.008837 13 C 0.008845 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.9416 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3771 YY= -35.6402 ZZ= -36.8757 XY= -0.0001 XZ= -2.0211 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4128 YY= 3.3241 ZZ= 2.0887 XY= -0.0001 XZ= -2.0211 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= -0.0021 ZZZ= 0.0001 XYY= 0.0001 XXY= -0.0031 XXZ= 0.0006 XZZ= 0.0004 YZZ= 0.0022 YYZ= 0.0001 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6792 YYYY= -308.2956 ZZZZ= -86.4954 XXXY= -0.0004 XXXZ= -13.2163 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= -2.6437 ZZZY= -0.0001 XXYY= -111.4978 XXZZ= -73.4601 YYZZ= -68.8263 XXYZ= -0.0001 YYXZ= -4.0191 ZZXY= -0.0001 N-N= 2.317485911888D+02 E-N=-1.001837015686D+03 KE= 2.312255703009D+02 1|1|UNPC-CH-LAPTOP-23|FTS|RHF|3-21G|C6H10|LO07|14-Dec-2009|0||# opt=(c alcfc,ts,noeigen) freq hf/3-21g geom=connectivity||chair ts 1||0,1|C,0 .2097163421,-0.8275326788,1.6811519627|H,0.3614005306,-1.8903752566,1. 7507172033|C,-1.0827374754,-0.3613114058,1.4752290878|H,-1.2942091561, 0.6769104041,1.6525048695|C,1.3047167041,-0.0267779948,1.3812263411|H, 2.2950501416,-0.4255915789,1.5155545946|H,-1.9122482889,-1.0148816361, 1.6815725373|H,1.2364011227,1.0314475073,1.5531411875|C,-0.0799149403, 0.5300234979,-0.8410161245|H,-0.2317917871,1.5928441655,-0.9105025992| C,1.2126293665,0.0640733511,-0.6350972169|H,1.424541815,-0.9740070687, -0.8127246104|C,-1.1747634314,-0.2709858176,-0.5411923131|H,-2.1652044 164,0.1273938605,-0.675881454|H,2.0419243574,0.7180757225,-0.841022582 6|H,-1.1060029842,-1.3292078117,-0.7129381831||Version=IA32W-G09RevA.0 2|State=1-A|HF=-231.6193223|RMSD=7.622e-009|RMSF=2.138e-005|Dipole=-0. 0000084,0.0000083,-0.000028|Quadrupole=2.4462766,1.9235567,-4.3698333, 0.090263,-0.3171159,0.3413689|PG=C01 [X(C6H10)]||@ Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz Job cpu time: 0 days 0 hours 2 minutes 8.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 16:25:59 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=4,11=1,18=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=4,11=1,18=20,30=1/3; 99//99; ---------- chair ts 1 ---------- Redundant internal coordinates taken from checkpoint file: C:\Documents and Settings\lo07\My Documents\physical comp lab\chair_ts_1.chk Charge = 0 Multiplicity = 1 C,0,0.2097163421,-0.8275326788,1.6811519627 H,0,0.3614005306,-1.8903752566,1.7507172033 C,0,-1.0827374754,-0.3613114058,1.4752290878 H,0,-1.2942091561,0.6769104041,1.6525048695 C,0,1.3047167041,-0.0267779948,1.3812263411 H,0,2.2950501416,-0.4255915789,1.5155545946 H,0,-1.9122482889,-1.0148816361,1.6815725373 H,0,1.2364011227,1.0314475073,1.5531411875 C,0,-0.0799149403,0.5300234979,-0.8410161245 H,0,-0.2317917871,1.5928441655,-0.9105025992 C,0,1.2126293665,0.0640733511,-0.6350972169 H,0,1.424541815,-0.9740070687,-0.8127246104 C,0,-1.1747634314,-0.2709858176,-0.5411923131 H,0,-2.1652044164,0.1273938605,-0.675881454 H,0,2.0419243574,0.7180757225,-0.8410225826 H,0,-1.1060029842,-1.3292078117,-0.7129381831 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) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.8789 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.6769 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.7779 calculate D2E/DX2 analytically ! ! R7 R(1,13) 2.6768 calculate D2E/DX2 analytically ! ! R8 R(1,16) 2.7775 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.076 calculate D2E/DX2 analytically ! ! R11 R(3,9) 2.6768 calculate D2E/DX2 analytically ! ! R12 R(3,13) 2.0205 calculate D2E/DX2 analytically ! ! R13 R(3,14) 2.4572 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.3928 calculate D2E/DX2 analytically ! ! R15 R(4,9) 2.7774 calculate D2E/DX2 analytically ! ! R16 R(4,13) 2.3927 calculate D2E/DX2 analytically ! ! R17 R(5,6) 1.076 calculate D2E/DX2 analytically ! ! R18 R(5,8) 1.0743 calculate D2E/DX2 analytically ! ! R19 R(5,9) 2.6769 calculate D2E/DX2 analytically ! ! R20 R(5,11) 2.0205 calculate D2E/DX2 analytically ! ! R21 R(5,12) 2.3927 calculate D2E/DX2 analytically ! ! R22 R(5,15) 2.457 calculate D2E/DX2 analytically ! ! R23 R(6,11) 2.457 calculate D2E/DX2 analytically ! ! R24 R(7,13) 2.4572 calculate D2E/DX2 analytically ! ! R25 R(8,9) 2.7778 calculate D2E/DX2 analytically ! ! R26 R(8,11) 2.3926 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R29 R(9,13) 1.3893 calculate D2E/DX2 analytically ! ! R30 R(11,12) 1.0743 calculate D2E/DX2 analytically ! ! R31 R(11,15) 1.076 calculate D2E/DX2 analytically ! ! R32 R(13,14) 1.076 calculate D2E/DX2 analytically ! ! R33 R(13,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1809 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.1791 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.5172 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.8805 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 119.0064 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 113.8044 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 119.0003 calculate D2E/DX2 analytically ! ! A8 A(1,5,8) 118.8874 calculate D2E/DX2 analytically ! ! A9 A(6,5,8) 113.8063 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 118.1788 calculate D2E/DX2 analytically ! ! A11 A(10,9,13) 118.1805 calculate D2E/DX2 analytically ! ! A12 A(11,9,13) 120.518 calculate D2E/DX2 analytically ! ! A13 A(9,11,12) 118.8878 calculate D2E/DX2 analytically ! ! A14 A(9,11,15) 118.9999 calculate D2E/DX2 analytically ! ! A15 A(12,11,15) 113.8059 calculate D2E/DX2 analytically ! ! A16 A(9,13,14) 119.0059 calculate D2E/DX2 analytically ! ! A17 A(9,13,16) 118.8811 calculate D2E/DX2 analytically ! ! A18 A(14,13,16) 113.8039 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 164.4941 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) 18.098 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -35.8393 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) 177.7645 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -18.0719 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,8) -164.4735 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) -177.7388 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,8) 35.8596 calculate D2E/DX2 analytically ! ! D9 D(10,9,11,12) -164.4739 calculate D2E/DX2 analytically ! ! D10 D(10,9,11,15) -18.0729 calculate D2E/DX2 analytically ! ! D11 D(13,9,11,12) 35.8589 calculate D2E/DX2 analytically ! ! D12 D(13,9,11,15) -177.7401 calculate D2E/DX2 analytically ! ! D13 D(10,9,13,14) 18.0976 calculate D2E/DX2 analytically ! ! D14 D(10,9,13,16) 164.4928 calculate D2E/DX2 analytically ! ! D15 D(11,9,13,14) 177.7644 calculate D2E/DX2 analytically ! ! D16 D(11,9,13,16) -35.8403 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 0.209716 -0.827533 1.681152 2 1 0 0.361401 -1.890375 1.750717 3 6 0 -1.082737 -0.361311 1.475229 4 1 0 -1.294209 0.676910 1.652505 5 6 0 1.304717 -0.026778 1.381226 6 1 0 2.295050 -0.425592 1.515555 7 1 0 -1.912248 -1.014882 1.681573 8 1 0 1.236401 1.031448 1.553141 9 6 0 -0.079915 0.530023 -0.841016 10 1 0 -0.231792 1.592844 -0.910503 11 6 0 1.212629 0.064073 -0.635097 12 1 0 1.424542 -0.974007 -0.812725 13 6 0 -1.174763 -0.270986 -0.541192 14 1 0 -2.165204 0.127394 -0.675881 15 1 0 2.041924 0.718076 -0.841023 16 1 0 -1.106003 -1.329208 -0.712938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075863 0.000000 3 C 1.389318 2.121194 0.000000 4 H 2.127431 3.056410 1.074268 0.000000 5 C 1.389313 2.121170 2.412610 2.706138 0.000000 6 H 2.130163 2.437190 3.378640 3.757266 1.076037 7 H 2.130219 2.437365 1.076020 1.801382 3.378671 8 H 2.127505 3.056421 2.706335 2.557256 1.074273 9 C 2.878919 3.573538 2.676775 2.777361 2.676863 10 H 3.573489 4.423436 3.199148 2.921758 3.199384 11 C 2.676902 3.199464 3.146925 3.448613 2.020469 12 H 2.777891 2.922539 3.449142 4.024238 2.392702 13 C 2.676816 3.199230 2.020540 2.392714 3.146927 14 H 3.479618 4.042710 2.457202 2.545974 4.036807 15 H 3.479548 4.042931 4.036534 4.165232 2.456964 16 H 2.777492 2.921948 2.392789 3.107290 3.448684 6 7 8 9 10 6 H 0.000000 7 H 4.251610 0.000000 8 H 1.801420 3.757386 0.000000 9 C 3.479524 3.479602 2.777787 0.000000 10 H 4.042866 4.042650 2.922379 1.075864 0.000000 11 C 2.456972 4.036826 2.392648 1.389310 2.121165 12 H 2.545472 4.166216 3.107180 2.127510 3.056424 13 C 4.036548 2.457224 3.449098 1.389318 2.121190 14 H 5.000206 2.631800 4.166146 2.130214 2.437350 15 H 2.631635 5.000211 2.545406 2.130156 2.437177 16 H 4.165317 2.546078 4.024260 2.127440 3.056414 11 12 13 14 15 11 C 0.000000 12 H 1.074276 0.000000 13 C 2.412618 2.706355 0.000000 14 H 3.378673 3.757404 1.076021 0.000000 15 H 1.076036 1.801418 3.378642 4.251601 0.000000 16 H 2.706168 2.557300 1.074271 1.801380 3.757289 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 -1.412443 -0.000065 0.277652 2 1 0 -1.803882 -0.000166 1.279779 3 6 0 -0.977069 -1.206303 -0.256801 4 1 0 -0.823248 -1.278396 -1.317553 5 6 0 -0.977125 1.206307 -0.256535 6 1 0 -1.300640 2.125723 0.199392 7 1 0 -1.300813 -2.125887 0.198583 8 1 0 -0.823586 1.278860 -1.317301 9 6 0 1.412411 -0.000038 -0.277666 10 1 0 1.803783 -0.000133 -1.279818 11 6 0 0.977113 1.206328 0.256544 12 1 0 0.823634 1.278891 1.317321 13 6 0 0.977103 -1.206290 0.256811 14 1 0 1.300842 -2.125859 -0.198609 15 1 0 1.300604 2.125742 -0.199402 16 1 0 0.823369 -1.278409 1.317577 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5897889 4.0337104 2.4713722 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 231.7485911888 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\lo07\My Documents\physical comp lab\chair_ts_1.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) = -231.619322297 A.U. after 1 cycles Convg = 0.6392D-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= 7.12D-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 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.08D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 7.04D-12 7.17D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 8.07D-13 2.41D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.53D-14 6.42D-08. Inverted reduced A of dimension 31 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= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.35D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 9.38D-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 61.63 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 -- -11.17065 -11.17002 -11.16994 -11.16973 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10049 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76460 -0.74763 -0.65465 -0.63080 -0.60683 Alpha occ. eigenvalues -- -0.57224 -0.52885 -0.50787 -0.50757 -0.50299 Alpha occ. eigenvalues -- -0.47894 -0.33715 -0.28104 Alpha virt. eigenvalues -- 0.14413 0.20676 0.27998 0.28795 0.30968 Alpha virt. eigenvalues -- 0.32787 0.33100 0.34107 0.37752 0.38025 Alpha virt. eigenvalues -- 0.38456 0.38813 0.41871 0.53027 0.53979 Alpha virt. eigenvalues -- 0.57307 0.57358 0.87992 0.88837 0.89371 Alpha virt. eigenvalues -- 0.93609 0.97942 0.98261 1.06964 1.07132 Alpha virt. eigenvalues -- 1.07487 1.09171 1.12127 1.14696 1.20028 Alpha virt. eigenvalues -- 1.26120 1.28947 1.29571 1.31539 1.33171 Alpha virt. eigenvalues -- 1.34287 1.38373 1.40628 1.41954 1.43374 Alpha virt. eigenvalues -- 1.45966 1.48818 1.61263 1.62733 1.67668 Alpha virt. eigenvalues -- 1.77710 1.95832 2.00068 2.28249 2.30780 Alpha virt. eigenvalues -- 2.75359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303626 0.407693 0.438468 -0.049710 0.438466 -0.044487 2 H 0.407693 0.468790 -0.042400 0.002275 -0.042403 -0.002382 3 C 0.438468 -0.042400 5.372988 0.397053 -0.112775 0.003385 4 H -0.049710 0.002275 0.397053 0.474435 0.000554 -0.000042 5 C 0.438466 -0.042403 -0.112775 0.000554 5.373024 0.387620 6 H -0.044487 -0.002382 0.003385 -0.000042 0.387620 0.471822 7 H -0.044473 -0.002380 0.387623 -0.024097 0.003384 -0.000062 8 H -0.049693 0.002274 0.000553 0.001852 0.397054 -0.024096 9 C -0.052717 0.000010 -0.055810 -0.006377 -0.055800 0.001084 10 H 0.000010 0.000004 0.000217 0.000398 0.000220 -0.000016 11 C -0.055794 0.000220 -0.018449 0.000460 0.093364 -0.010557 12 H -0.006371 0.000397 0.000459 -0.000005 -0.020975 -0.000563 13 C -0.055803 0.000217 0.093386 -0.020978 -0.018449 0.000187 14 H 0.001083 -0.000016 -0.010550 -0.000561 0.000187 0.000000 15 H 0.001084 -0.000016 0.000187 -0.000011 -0.010558 -0.000292 16 H -0.006375 0.000398 -0.020973 0.000957 0.000460 -0.000011 7 8 9 10 11 12 1 C -0.044473 -0.049693 -0.052717 0.000010 -0.055794 -0.006371 2 H -0.002380 0.002274 0.000010 0.000004 0.000220 0.000397 3 C 0.387623 0.000553 -0.055810 0.000217 -0.018449 0.000459 4 H -0.024097 0.001852 -0.006377 0.000398 0.000460 -0.000005 5 C 0.003384 0.397054 -0.055800 0.000220 0.093364 -0.020975 6 H -0.000062 -0.024096 0.001084 -0.000016 -0.010557 -0.000563 7 H 0.471793 -0.000042 0.001083 -0.000016 0.000187 -0.000011 8 H -0.000042 0.474410 -0.006373 0.000397 -0.020980 0.000956 9 C 0.001083 -0.006373 5.303637 0.407693 0.438465 -0.049692 10 H -0.000016 0.000397 0.407693 0.468792 -0.042404 0.002274 11 C 0.000187 -0.020980 0.438465 -0.042404 5.373026 0.397053 12 H -0.000011 0.000956 -0.049692 0.002274 0.397053 0.474406 13 C -0.010548 0.000459 0.438469 -0.042401 -0.112774 0.000553 14 H -0.000291 -0.000011 -0.044475 -0.002380 0.003384 -0.000042 15 H 0.000000 -0.000563 -0.044489 -0.002382 0.387620 -0.024096 16 H -0.000561 -0.000005 -0.049708 0.002275 0.000554 0.001852 13 14 15 16 1 C -0.055803 0.001083 0.001084 -0.006375 2 H 0.000217 -0.000016 -0.000016 0.000398 3 C 0.093386 -0.010550 0.000187 -0.020973 4 H -0.020978 -0.000561 -0.000011 0.000957 5 C -0.018449 0.000187 -0.010558 0.000460 6 H 0.000187 0.000000 -0.000292 -0.000011 7 H -0.010548 -0.000291 0.000000 -0.000561 8 H 0.000459 -0.000011 -0.000563 -0.000005 9 C 0.438469 -0.044475 -0.044489 -0.049708 10 H -0.042401 -0.002380 -0.002382 0.002275 11 C -0.112774 0.003384 0.387620 0.000554 12 H 0.000553 -0.000042 -0.024096 0.001852 13 C 5.372990 0.387622 0.003385 0.397051 14 H 0.387622 0.471798 -0.000062 -0.024097 15 H 0.003385 -0.000062 0.471825 -0.000042 16 H 0.397051 -0.024097 -0.000042 0.474430 Mulliken atomic charges: 1 1 C -0.225008 2 H 0.207319 3 C -0.433362 4 H 0.223798 5 C -0.433374 6 H 0.218408 7 H 0.218413 8 H 0.223805 9 C -0.225001 10 H 0.207319 11 C -0.433375 12 H 0.223803 13 C -0.433364 14 H 0.218413 15 H 0.218409 16 H 0.223795 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017689 3 C 0.008849 5 C 0.008840 9 C -0.017682 11 C 0.008837 13 C 0.008845 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212617 2 H 0.027424 3 C 0.084358 4 H -0.009757 5 C 0.084356 6 H 0.017981 7 H 0.018002 8 H -0.009740 9 C -0.212609 10 H 0.027422 11 C 0.084347 12 H -0.009737 13 C 0.084344 14 H 0.018000 15 H 0.017980 16 H -0.009754 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185193 2 H 0.000000 3 C 0.092603 4 H 0.000000 5 C 0.092597 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.185187 10 H 0.000000 11 C 0.092590 12 H 0.000000 13 C 0.092590 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9416 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3771 YY= -35.6402 ZZ= -36.8757 XY= -0.0001 XZ= -2.0211 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4128 YY= 3.3241 ZZ= 2.0887 XY= -0.0001 XZ= -2.0211 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= -0.0021 ZZZ= 0.0001 XYY= 0.0001 XXY= -0.0031 XXZ= 0.0006 XZZ= 0.0004 YZZ= 0.0022 YYZ= 0.0001 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6792 YYYY= -308.2956 ZZZZ= -86.4954 XXXY= -0.0004 XXXZ= -13.2163 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= -2.6437 ZZZY= -0.0001 XXYY= -111.4978 XXZZ= -73.4601 YYZZ= -68.8263 XXYZ= -0.0001 YYXZ= -4.0191 ZZXY= -0.0001 N-N= 2.317485911888D+02 E-N=-1.001837015650D+03 KE= 2.312255702840D+02 Exact polarizability: 64.161 0.000 70.952 -5.798 0.000 49.774 Approx polarizability: 63.866 0.000 69.200 -7.392 0.000 45.886 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 --- -817.7582 -0.0008 -0.0007 -0.0004 5.0264 5.3913 Low frequencies --- 8.7724 209.7180 395.9399 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0524237 2.5569302 0.4527701 Diagonal vibrational hyperpolarizability: 0.0004965 0.0159341 -0.0003648 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 -- -817.7582 209.7180 395.9399 Red. masses -- 9.8903 2.2191 6.7687 Frc consts -- 3.8968 0.0575 0.6252 IR Inten -- 5.8541 1.5780 0.0000 Raman Activ -- 0.0000 0.0000 16.9328 Depolar (P) -- 0.5951 0.4115 0.3846 Depolar (U) -- 0.7461 0.5830 0.5555 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 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 5 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 6 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 7 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 8 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 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 -0.03 11 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 12 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 13 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 14 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 15 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 16 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 4 5 6 A A A Frequencies -- 419.2101 421.9803 497.0166 Red. masses -- 4.3767 1.9981 1.8040 Frc consts -- 0.4532 0.2096 0.2626 IR Inten -- 0.0001 6.3693 0.0000 Raman Activ -- 17.2184 0.0003 3.8871 Depolar (P) -- 0.7500 0.7485 0.5420 Depolar (U) -- 0.8571 0.8562 0.7030 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 1 0.25 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 5 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 6 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 7 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 8 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 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 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 13 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 14 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 15 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 16 1 0.25 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 7 8 9 A A A Frequencies -- 527.9999 574.7101 876.1799 Red. masses -- 1.5776 2.6356 1.6033 Frc consts -- 0.2591 0.5129 0.7252 IR Inten -- 1.2963 0.0000 171.8591 Raman Activ -- 0.0000 36.2136 0.0015 Depolar (P) -- 0.7368 0.7495 0.7217 Depolar (U) -- 0.8484 0.8568 0.8384 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 -0.34 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 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 5 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 6 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.37 -0.03 -0.12 7 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.37 0.03 -0.12 8 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.01 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.32 0.00 -0.17 11 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 12 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 13 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 14 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.36 -0.03 -0.11 15 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.36 0.03 -0.11 16 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 10 11 12 A A A Frequencies -- 876.6575 905.3965 909.6318 Red. masses -- 1.3917 1.1818 1.1447 Frc consts -- 0.6302 0.5708 0.5580 IR Inten -- 0.0267 30.1868 0.0001 Raman Activ -- 9.7468 0.0000 0.7372 Depolar (P) -- 0.7221 0.6044 0.7500 Depolar (U) -- 0.8387 0.7535 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 0.41 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 1 -0.13 -0.06 -0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 5 6 0.01 -0.04 -0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 6 1 0.30 -0.02 0.15 -0.42 -0.02 -0.17 -0.21 0.11 -0.25 7 1 0.30 0.02 0.16 0.42 -0.02 0.17 0.21 0.11 0.25 8 1 -0.13 0.06 -0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 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 1 0.14 0.06 0.04 0.18 -0.03 0.05 0.29 0.20 0.07 13 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 14 1 -0.31 0.02 -0.16 -0.42 -0.02 -0.17 0.21 -0.11 0.26 15 1 -0.31 -0.02 -0.16 0.42 -0.02 0.17 -0.21 -0.11 -0.26 16 1 0.14 -0.06 0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 13 14 15 A A A Frequencies -- 1019.1090 1087.1194 1097.1227 Red. masses -- 1.2973 1.9485 1.2739 Frc consts -- 0.7938 1.3567 0.9034 IR Inten -- 3.5024 0.0000 38.3861 Raman Activ -- 0.0000 36.4538 0.0000 Depolar (P) -- 0.1298 0.1278 0.4410 Depolar (U) -- 0.2297 0.2266 0.6120 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 1 0.24 0.29 0.10 -0.02 0.09 -0.01 0.25 0.08 0.05 5 6 0.00 -0.01 -0.08 0.03 0.12 0.02 -0.01 0.06 0.02 6 1 0.02 -0.15 0.23 -0.14 0.22 -0.28 -0.12 0.14 -0.20 7 1 -0.02 -0.15 -0.23 -0.14 -0.22 -0.28 -0.11 -0.14 -0.20 8 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 0.25 -0.08 0.05 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 -0.18 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 1 0.24 0.29 0.10 0.02 -0.09 0.01 0.25 0.08 0.05 13 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 14 1 0.02 -0.15 0.23 0.14 -0.22 0.28 -0.11 0.14 -0.20 15 1 -0.02 -0.15 -0.23 0.14 0.22 0.28 -0.12 -0.14 -0.20 16 1 -0.24 0.29 -0.10 0.02 0.09 0.01 0.25 -0.08 0.05 16 17 18 A A A Frequencies -- 1107.4310 1135.2803 1137.2595 Red. masses -- 1.0525 1.7019 1.0261 Frc consts -- 0.7605 1.2924 0.7819 IR Inten -- 0.0000 4.3539 2.7746 Raman Activ -- 3.5544 0.0000 0.0000 Depolar (P) -- 0.7500 0.7457 0.7499 Depolar (U) -- 0.8571 0.8543 0.8571 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 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 5 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 6 1 -0.26 -0.16 0.10 -0.31 -0.26 0.09 0.24 0.12 -0.06 7 1 0.26 -0.16 -0.10 -0.31 0.26 0.09 -0.24 0.12 0.06 8 1 0.23 0.25 0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 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 1 0.23 -0.25 0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 13 6 -0.01 0.01 0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 14 1 0.26 0.16 -0.10 -0.31 -0.26 0.09 0.24 0.12 -0.06 15 1 -0.26 0.16 0.10 -0.31 0.26 0.09 -0.24 0.12 0.06 16 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 19 20 21 A A A Frequencies -- 1165.0051 1221.9285 1247.4416 Red. masses -- 1.2568 1.1710 1.2331 Frc consts -- 1.0050 1.0301 1.1305 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 21.0054 12.6256 7.7256 Depolar (P) -- 0.6656 0.0867 0.7500 Depolar (U) -- 0.7992 0.1595 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 1 0.16 -0.01 0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 5 6 -0.03 0.06 -0.02 0.03 0.03 -0.04 0.07 0.01 0.02 6 1 0.40 0.20 0.00 0.04 0.02 -0.01 -0.34 -0.06 -0.09 7 1 0.40 -0.20 0.00 0.04 -0.02 -0.01 0.34 -0.06 0.09 8 1 0.16 0.01 0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 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 1 -0.16 0.01 -0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 13 6 0.03 -0.06 0.02 -0.03 -0.03 0.04 -0.07 -0.01 -0.02 14 1 -0.40 -0.20 0.00 -0.03 -0.02 0.01 0.34 0.06 0.09 15 1 -0.40 0.20 0.00 -0.04 0.02 0.01 -0.34 0.06 -0.09 16 1 -0.16 -0.01 -0.01 0.43 -0.03 0.12 0.33 0.05 0.05 22 23 24 A A A Frequencies -- 1267.1687 1367.9042 1391.4240 Red. masses -- 1.3422 1.4598 1.8714 Frc consts -- 1.2698 1.6094 2.1347 IR Inten -- 6.1750 2.9588 0.0000 Raman Activ -- 0.0000 0.0000 23.8674 Depolar (P) -- 0.7370 0.7471 0.2110 Depolar (U) -- 0.8486 0.8552 0.3485 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 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 5 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 6 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 7 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 8 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 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 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 13 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 14 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 15 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 16 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.9389 1414.2862 1575.2637 Red. masses -- 1.3658 1.9615 1.4008 Frc consts -- 1.6043 2.3116 2.0480 IR Inten -- 0.0000 1.1718 4.9030 Raman Activ -- 26.1191 0.0001 0.0000 Depolar (P) -- 0.7500 0.7496 0.7499 Depolar (U) -- 0.8571 0.8569 0.8571 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 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 5 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 6 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 7 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 8 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 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 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 13 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 14 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 15 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 16 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1606.0273 1677.7496 1679.4960 Red. masses -- 1.2444 1.4314 1.2230 Frc consts -- 1.8911 2.3740 2.0325 IR Inten -- 0.0000 0.1997 11.4962 Raman Activ -- 18.3008 0.0000 0.0000 Depolar (P) -- 0.7500 0.7484 0.7457 Depolar (U) -- 0.8571 0.8561 0.8543 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 1 0.08 0.26 -0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 5 6 0.00 0.00 0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 6 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 7 1 -0.07 0.19 0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 8 1 -0.08 0.26 0.02 -0.11 0.34 0.03 -0.07 0.33 0.05 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 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 13 6 0.00 0.00 -0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 14 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 15 1 0.07 -0.19 -0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 16 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 -0.07 0.33 0.05 31 32 33 A A A Frequencies -- 1680.7722 1731.9113 3298.9093 Red. masses -- 1.2184 2.5140 1.0604 Frc consts -- 2.0280 4.4429 6.7991 IR Inten -- 0.0000 0.0000 18.6850 Raman Activ -- 18.7742 3.3221 0.8133 Depolar (P) -- 0.7471 0.7500 0.7499 Depolar (U) -- 0.8553 0.8571 0.8571 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 -0.10 0.00 0.26 3 6 0.01 -0.06 -0.03 -0.02 0.11 0.03 0.00 -0.03 -0.01 4 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 -0.04 0.01 0.21 5 6 0.01 0.06 -0.03 0.02 0.11 -0.03 -0.01 0.03 -0.01 6 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 0.12 -0.36 -0.19 7 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 0.09 0.28 -0.14 8 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 -0.05 -0.01 0.29 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 -0.10 0.00 0.26 11 6 -0.01 0.06 0.03 0.02 -0.11 -0.03 -0.01 -0.03 -0.01 12 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 -0.05 0.01 0.29 13 6 -0.01 -0.06 0.03 -0.02 -0.11 0.03 0.00 0.03 -0.01 14 1 0.06 0.15 -0.33 0.03 0.02 -0.22 0.09 -0.28 -0.14 15 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 0.12 0.36 -0.19 16 1 -0.07 0.32 0.05 -0.04 0.32 0.06 -0.04 -0.01 0.21 34 35 36 A A A Frequencies -- 3299.3950 3303.7376 3305.7600 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7916 6.8379 6.8062 IR Inten -- 0.3182 0.0292 42.1859 Raman Activ -- 47.9370 149.8222 0.0907 Depolar (P) -- 0.7500 0.2660 0.3212 Depolar (U) -- 0.8571 0.4202 0.4863 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 -0.01 0.00 0.03 -0.14 0.00 0.36 0.00 0.00 -0.01 3 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 4 1 -0.06 0.02 0.35 -0.04 0.01 0.22 0.06 -0.02 -0.34 5 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 6 1 -0.09 0.28 0.15 0.11 -0.30 -0.16 0.11 -0.30 -0.16 7 1 0.12 0.36 -0.19 0.10 0.29 -0.15 -0.11 -0.32 0.17 8 1 0.05 0.01 -0.28 -0.04 -0.01 0.24 -0.05 -0.02 0.33 9 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 -0.01 0.00 0.03 0.14 0.00 -0.36 0.00 0.00 0.01 11 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 12 1 0.05 -0.01 -0.29 0.04 -0.01 -0.24 0.05 -0.02 -0.33 13 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 14 1 0.12 -0.36 -0.19 -0.10 0.29 0.15 0.11 -0.32 -0.17 15 1 -0.09 -0.28 0.15 -0.11 -0.30 0.16 -0.11 -0.30 0.16 16 1 -0.06 -0.02 0.35 0.04 0.01 -0.22 -0.06 -0.02 0.34 37 38 39 A A A Frequencies -- 3316.7055 3319.2741 3372.1091 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0502 7.0347 7.4675 IR Inten -- 26.5470 0.0002 6.2173 Raman Activ -- 0.0011 319.4564 0.0109 Depolar (P) -- 0.1758 0.1422 0.6822 Depolar (U) -- 0.2991 0.2490 0.8111 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.05 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 1 0.04 -0.01 -0.21 0.04 -0.02 -0.26 0.06 -0.03 -0.36 5 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 6 1 -0.02 0.07 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 7 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 8 1 0.04 0.01 -0.21 0.04 0.02 -0.26 -0.06 -0.03 0.36 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 1 0.04 -0.01 -0.21 -0.04 0.02 0.26 0.06 -0.03 -0.36 13 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 14 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 15 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 16 1 0.04 0.01 -0.21 -0.04 -0.02 0.26 -0.06 -0.03 0.36 40 41 42 A A A Frequencies -- 3377.7500 3378.1099 3382.6460 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4921 7.4871 7.4977 IR Inten -- 0.0008 0.0045 43.3917 Raman Activ -- 124.7349 93.3018 0.0094 Depolar (P) -- 0.6437 0.7500 0.7484 Depolar (U) -- 0.7833 0.8571 0.8561 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 1 0.06 -0.03 -0.35 -0.06 0.03 0.37 0.06 -0.03 -0.37 5 6 -0.01 0.02 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 6 1 0.09 -0.28 -0.14 0.09 -0.28 -0.13 0.09 -0.27 -0.13 7 1 0.10 0.28 -0.14 -0.09 -0.28 0.13 0.09 0.27 -0.13 8 1 0.06 0.03 -0.35 0.06 0.03 -0.38 0.06 0.03 -0.36 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 1 -0.06 0.03 0.34 0.06 -0.03 -0.38 0.06 -0.03 -0.36 13 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 14 1 -0.10 0.29 0.14 -0.09 0.27 0.13 0.09 -0.27 -0.13 15 1 -0.09 -0.28 0.14 0.10 0.28 -0.14 0.09 0.27 -0.13 16 1 -0.06 -0.03 0.35 -0.05 -0.03 0.37 0.06 0.03 -0.37 ------------------- - 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 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 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 -- 393.20789 447.41467 730.25876 X 0.99990 -0.00001 -0.01380 Y 0.00001 1.00000 0.00000 Z 0.01380 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22027 0.19359 0.11861 Rotational constants (GHZ): 4.58979 4.03371 2.47137 1 imaginary frequencies ignored. Zero-point vibrational energy 400692.0 (Joules/Mol) 95.76769 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.74 569.67 603.15 607.13 715.10 (Kelvin) 759.67 826.88 1260.63 1261.31 1302.66 1308.76 1466.27 1564.12 1578.51 1593.34 1633.41 1636.26 1676.18 1758.08 1794.79 1823.17 1968.11 2001.95 2031.46 2034.84 2266.45 2310.71 2413.90 2416.42 2418.25 2491.83 4746.39 4747.09 4753.34 4756.25 4771.99 4775.69 4851.71 4859.82 4860.34 4866.87 Zero-point correction= 0.152616 (Hartree/Particle) Thermal correction to Energy= 0.157975 Thermal correction to Enthalpy= 0.158919 Thermal correction to Gibbs Free Energy= 0.124110 Sum of electronic and zero-point Energies= -231.466707 Sum of electronic and thermal Energies= -231.461347 Sum of electronic and thermal Enthalpies= -231.460403 Sum of electronic and thermal Free Energies= -231.495213 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.131 20.849 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.353 14.887 7.778 Vibration 1 0.642 1.826 2.046 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.819563D-57 -57.086418 -131.446335 Total V=0 0.129332D+14 13.111705 30.190817 Vib (Bot) 0.218541D-69 -69.660466 -160.399151 Vib (Bot) 1 0.947170D+00 -0.023572 -0.054276 Vib (Bot) 2 0.451494D+00 -0.345348 -0.795193 Vib (Bot) 3 0.419111D+00 -0.377671 -0.869621 Vib (Bot) 4 0.415477D+00 -0.381453 -0.878327 Vib (Bot) 5 0.331554D+00 -0.479446 -1.103965 Vib (Bot) 6 0.303460D+00 -0.517899 -1.192506 Vib (Bot) 7 0.266549D+00 -0.574222 -1.322195 Vib (V=0) 0.344871D+01 0.537657 1.238001 Vib (V=0) 1 0.157104D+01 0.196188 0.451739 Vib (V=0) 2 0.117368D+01 0.069550 0.160145 Vib (V=0) 3 0.115242D+01 0.061611 0.141865 Vib (V=0) 4 0.115009D+01 0.060733 0.139843 Vib (V=0) 5 0.109994D+01 0.041369 0.095256 Vib (V=0) 6 0.108488D+01 0.035383 0.081472 Vib (V=0) 7 0.106661D+01 0.028006 0.064487 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128307D+06 5.108251 11.762183 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007305 -0.000018738 -0.000035727 2 1 -0.000002978 0.000004210 0.000006329 3 6 0.000023226 -0.000011456 0.000019530 4 1 0.000024730 -0.000002328 -0.000041006 5 6 0.000009547 -0.000026578 0.000007970 6 1 -0.000030640 0.000004036 0.000011380 7 1 0.000024462 -0.000005094 -0.000007627 8 1 -0.000033864 -0.000015766 -0.000040572 9 6 -0.000011164 0.000014508 0.000029218 10 1 -0.000002133 -0.000004926 -0.000006254 11 6 0.000000082 0.000026257 -0.000008695 12 1 -0.000035265 0.000007345 0.000046523 13 6 0.000018548 0.000017553 -0.000022060 14 1 0.000022815 0.000011791 0.000005481 15 1 -0.000028387 -0.000011735 -0.000008318 16 1 0.000028326 0.000010922 0.000043829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046523 RMS 0.000021377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055717 RMS 0.000020090 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 --- -0.04726 0.00862 0.01065 0.01341 0.01373 Eigenvalues --- 0.01664 0.02140 0.02442 0.02621 0.03173 Eigenvalues --- 0.03310 0.03568 0.04084 0.04271 0.04641 Eigenvalues --- 0.04712 0.08255 0.09000 0.11806 0.12433 Eigenvalues --- 0.12507 0.12598 0.13010 0.13478 0.15932 Eigenvalues --- 0.16007 0.18255 0.19580 0.31858 0.35351 Eigenvalues --- 0.35757 0.36300 0.36305 0.37507 0.38640 Eigenvalues --- 0.38984 0.39275 0.39695 0.40187 0.48182 Eigenvalues --- 0.48806 0.512781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R12 R24 R13 R22 1 0.37806 -0.37804 -0.19671 -0.19670 0.19667 R23 D15 D4 D12 D7 1 0.19667 0.16617 0.16617 0.16617 0.16616 Angle between quadratic step and forces= 57.06 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046348 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 0.00000 0.00000 -0.00003 -0.00003 2.03306 R2 2.62543 -0.00005 0.00000 -0.00009 -0.00009 2.62534 R3 2.62542 -0.00004 0.00000 -0.00008 -0.00008 2.62534 R4 5.44037 0.00005 0.00000 0.00018 0.00018 5.44054 R5 5.05861 0.00000 0.00000 -0.00027 -0.00027 5.05834 R6 5.24945 -0.00004 0.00000 -0.00192 -0.00192 5.24753 R7 5.05845 0.00000 0.00000 -0.00011 -0.00011 5.05834 R8 5.24870 -0.00004 0.00000 -0.00117 -0.00117 5.24753 R9 2.03007 0.00000 0.00000 -0.00005 -0.00005 2.03002 R10 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R11 5.05837 0.00000 0.00000 -0.00003 -0.00003 5.05834 R12 3.81827 0.00001 0.00000 -0.00021 -0.00021 3.81806 R13 4.64344 0.00001 0.00000 -0.00013 -0.00013 4.64331 R14 4.52172 -0.00002 0.00000 -0.00102 -0.00102 4.52070 R15 5.24845 -0.00003 0.00000 -0.00092 -0.00092 5.24753 R16 4.52157 -0.00002 0.00000 -0.00088 -0.00088 4.52070 R17 2.03342 -0.00003 0.00000 -0.00009 -0.00009 2.03333 R18 2.03008 0.00000 0.00000 -0.00006 -0.00006 2.03002 R19 5.05854 0.00000 0.00000 -0.00019 -0.00019 5.05834 R20 3.81813 0.00001 0.00000 -0.00007 -0.00007 3.81806 R21 4.52155 -0.00001 0.00000 -0.00085 -0.00085 4.52070 R22 4.64299 0.00001 0.00000 0.00032 0.00032 4.64331 R23 4.64300 0.00001 0.00000 0.00030 0.00030 4.64331 R24 4.64348 0.00001 0.00000 -0.00017 -0.00017 4.64331 R25 5.24926 -0.00004 0.00000 -0.00173 -0.00173 5.24753 R26 4.52145 -0.00001 0.00000 -0.00075 -0.00075 4.52070 R27 2.03309 0.00000 0.00000 -0.00003 -0.00003 2.03306 R28 2.62542 -0.00004 0.00000 -0.00008 -0.00008 2.62534 R29 2.62543 -0.00006 0.00000 -0.00009 -0.00009 2.62534 R30 2.03009 0.00000 0.00000 -0.00007 -0.00007 2.03002 R31 2.03341 -0.00003 0.00000 -0.00008 -0.00008 2.03333 R32 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R33 2.03008 0.00000 0.00000 -0.00006 -0.00006 2.03002 A1 2.06265 0.00001 0.00000 0.00018 0.00018 2.06283 A2 2.06261 0.00001 0.00000 0.00021 0.00021 2.06283 A3 2.10342 -0.00003 0.00000 -0.00028 -0.00028 2.10314 A4 2.07486 -0.00001 0.00000 -0.00011 -0.00011 2.07474 A5 2.07705 -0.00002 0.00000 0.00002 0.00002 2.07707 A6 1.98626 0.00002 0.00000 0.00025 0.00025 1.98651 A7 2.07695 -0.00001 0.00000 0.00013 0.00013 2.07707 A8 2.07498 -0.00002 0.00000 -0.00023 -0.00023 2.07474 A9 1.98629 0.00002 0.00000 0.00022 0.00022 1.98651 A10 2.06261 0.00001 0.00000 0.00022 0.00022 2.06283 A11 2.06264 0.00001 0.00000 0.00019 0.00019 2.06283 A12 2.10344 -0.00003 0.00000 -0.00029 -0.00029 2.10314 A13 2.07498 -0.00002 0.00000 -0.00024 -0.00024 2.07474 A14 2.07694 -0.00001 0.00000 0.00013 0.00013 2.07707 A15 1.98629 0.00002 0.00000 0.00022 0.00022 1.98651 A16 2.07705 -0.00002 0.00000 0.00003 0.00003 2.07707 A17 2.07487 -0.00001 0.00000 -0.00012 -0.00012 2.07474 A18 1.98625 0.00002 0.00000 0.00026 0.00026 1.98651 D1 2.87096 0.00000 0.00000 0.00007 0.00007 2.87103 D2 0.31587 -0.00001 0.00000 -0.00030 -0.00030 0.31556 D3 -0.62551 0.00000 0.00000 0.00048 0.00048 -0.62503 D4 3.10258 -0.00001 0.00000 0.00011 0.00011 3.10268 D5 -0.31541 -0.00001 0.00000 -0.00015 -0.00015 -0.31556 D6 -2.87060 0.00000 0.00000 -0.00043 -0.00043 -2.87103 D7 -3.10213 -0.00001 0.00000 -0.00056 -0.00056 -3.10268 D8 0.62587 0.00000 0.00000 -0.00084 -0.00084 0.62503 D9 -2.87061 0.00000 0.00000 -0.00042 -0.00042 -2.87103 D10 -0.31543 -0.00001 0.00000 -0.00013 -0.00013 -0.31556 D11 0.62586 0.00000 0.00000 -0.00082 -0.00082 0.62503 D12 -3.10215 -0.00001 0.00000 -0.00053 -0.00053 -3.10268 D13 0.31586 -0.00001 0.00000 -0.00030 -0.00030 0.31556 D14 2.87094 0.00000 0.00000 0.00009 0.00009 2.87103 D15 3.10257 -0.00001 0.00000 0.00011 0.00011 3.10268 D16 -0.62553 0.00000 0.00000 0.00050 0.00050 -0.62503 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001632 0.001800 YES RMS Displacement 0.000463 0.001200 YES Predicted change in Energy=-1.805587D-07 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) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.8789 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6769 -DE/DX = 0.0 ! ! R6 R(1,12) 2.7779 -DE/DX = 0.0 ! ! R7 R(1,13) 2.6768 -DE/DX = 0.0 ! ! R8 R(1,16) 2.7775 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0743 -DE/DX = 0.0 ! ! R10 R(3,7) 1.076 -DE/DX = 0.0 ! ! R11 R(3,9) 2.6768 -DE/DX = 0.0 ! ! R12 R(3,13) 2.0205 -DE/DX = 0.0 ! ! R13 R(3,14) 2.4572 -DE/DX = 0.0 ! ! R14 R(3,16) 2.3928 -DE/DX = 0.0 ! ! R15 R(4,9) 2.7774 -DE/DX = 0.0 ! ! R16 R(4,13) 2.3927 -DE/DX = 0.0 ! ! R17 R(5,6) 1.076 -DE/DX = 0.0 ! ! R18 R(5,8) 1.0743 -DE/DX = 0.0 ! ! R19 R(5,9) 2.6769 -DE/DX = 0.0 ! ! R20 R(5,11) 2.0205 -DE/DX = 0.0 ! ! R21 R(5,12) 2.3927 -DE/DX = 0.0 ! ! R22 R(5,15) 2.457 -DE/DX = 0.0 ! ! R23 R(6,11) 2.457 -DE/DX = 0.0 ! ! R24 R(7,13) 2.4572 -DE/DX = 0.0 ! ! R25 R(8,9) 2.7778 -DE/DX = 0.0 ! ! R26 R(8,11) 2.3926 -DE/DX = 0.0 ! ! R27 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R28 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R29 R(9,13) 1.3893 -DE/DX = -0.0001 ! ! R30 R(11,12) 1.0743 -DE/DX = 0.0 ! ! R31 R(11,15) 1.076 -DE/DX = 0.0 ! ! R32 R(13,14) 1.076 -DE/DX = 0.0 ! ! R33 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1809 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.1791 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.5172 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.8805 -DE/DX = 0.0 ! ! A5 A(1,3,7) 119.0064 -DE/DX = 0.0 ! ! A6 A(4,3,7) 113.8044 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.0003 -DE/DX = 0.0 ! ! A8 A(1,5,8) 118.8874 -DE/DX = 0.0 ! ! A9 A(6,5,8) 113.8063 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.1788 -DE/DX = 0.0 ! ! A11 A(10,9,13) 118.1805 -DE/DX = 0.0 ! ! A12 A(11,9,13) 120.518 -DE/DX = 0.0 ! ! A13 A(9,11,12) 118.8878 -DE/DX = 0.0 ! ! A14 A(9,11,15) 118.9999 -DE/DX = 0.0 ! ! A15 A(12,11,15) 113.8059 -DE/DX = 0.0 ! ! A16 A(9,13,14) 119.0059 -DE/DX = 0.0 ! ! A17 A(9,13,16) 118.8811 -DE/DX = 0.0 ! ! A18 A(14,13,16) 113.8039 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 164.4941 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 18.098 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -35.8393 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) 177.7645 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -18.0719 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) -164.4735 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) -177.7388 -DE/DX = 0.0 ! ! D8 D(3,1,5,8) 35.8596 -DE/DX = 0.0 ! ! D9 D(10,9,11,12) -164.4739 -DE/DX = 0.0 ! ! D10 D(10,9,11,15) -18.0729 -DE/DX = 0.0 ! ! D11 D(13,9,11,12) 35.8589 -DE/DX = 0.0 ! ! D12 D(13,9,11,15) -177.7401 -DE/DX = 0.0 ! ! D13 D(10,9,13,14) 18.0976 -DE/DX = 0.0 ! ! D14 D(10,9,13,16) 164.4928 -DE/DX = 0.0 ! ! D15 D(11,9,13,14) 177.7644 -DE/DX = 0.0 ! ! D16 D(11,9,13,16) -35.8403 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-23|Freq|RHF|3-21G|C6H10|LO07|14-Dec-2009|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||chair ts 1||0 ,1|C,0.2097163421,-0.8275326788,1.6811519627|H,0.3614005306,-1.8903752 566,1.7507172033|C,-1.0827374754,-0.3613114058,1.4752290878|H,-1.29420 91561,0.6769104041,1.6525048695|C,1.3047167041,-0.0267779948,1.3812263 411|H,2.2950501416,-0.4255915789,1.5155545946|H,-1.9122482889,-1.01488 16361,1.6815725373|H,1.2364011227,1.0314475073,1.5531411875|C,-0.07991 49403,0.5300234979,-0.8410161245|H,-0.2317917871,1.5928441655,-0.91050 25992|C,1.2126293665,0.0640733511,-0.6350972169|H,1.424541815,-0.97400 70687,-0.8127246104|C,-1.1747634314,-0.2709858176,-0.5411923131|H,-2.1 652044164,0.1273938605,-0.675881454|H,2.0419243574,0.7180757225,-0.841 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,0.00003064,-0.00000404,-0.00001138,-0.00002446,0.00000509,0.00000763, 0.00003386,0.00001577,0.00004057,0.00001116,-0.00001451,-0.00002922,0. 00000213,0.00000493,0.00000625,-0.00000008,-0.00002626,0.00000870,0.00 003527,-0.00000735,-0.00004652,-0.00001855,-0.00001755,0.00002206,-0.0 0002281,-0.00001179,-0.00000548,0.00002839,0.00001174,0.00000832,-0.00 002833,-0.00001092,-0.00004383|||@ Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 16:26:32 2009.