Entering Gaussian System, Link 0=g09 Input=/home/vvv900/Amber/Tutorials/Reaction-1/preopt-ts-b3lyp-dz.com Output=/home/vvv900/Amber/Tutorials/Reaction-1/preopt-ts-b3lyp-dz.log Initial command: /home/vvv900/gaussian/g09d01/g09/l1.exe "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-11777.inp" -scrdir="/home/vvv900/Amber/Tutorials/Reaction-1/" Default is to use a total of 2 processors: 2 via shared-memory 1 via Linda Entering Link 1 = /home/vvv900/gaussian/g09d01/g09/l1.exe PID= 11780. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 26-Feb-2015 ****************************************** ----------------------------------------------------- # opt=(calcall,tight,ts) rb3lyp/cc-pvdz int=ultrafine ----------------------------------------------------- 1/5=1,7=10,10=4,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,7=10,10=4,14=-1,18=20,26=4/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=16,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 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=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,7=10,10=4,14=-1,18=20,26=4/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.13912 -0.21832 0.01485 H -1.33223 -0.77368 -0.88835 H -2.04697 0.06309 0.52857 C 0. 0.60256 0. H 0. 1.67734 0. C 1.13912 -0.21832 -0.01485 H 1.33224 -0.77367 0.88835 H 0. -1.25172 0.00001 H 2.04696 0.06309 -0.52858 Add virtual bond connecting atoms H8 and C1 Dist= 2.91D+00. Add virtual bond connecting atoms H8 and H2 Dist= 3.16D+00. Add virtual bond connecting atoms H8 and C6 Dist= 2.91D+00. Add virtual bond connecting atoms H8 and H7 Dist= 3.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0777 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0804 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4042 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.5381 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.6711 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0748 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4042 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0777 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5381 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.0804 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.6711 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.4667 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 115.9601 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 122.3055 calculate D2E/DX2 analytically ! ! A4 A(3,1,8) 143.3127 calculate D2E/DX2 analytically ! ! A5 A(4,1,8) 77.9867 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 125.7751 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 108.4498 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 125.7751 calculate D2E/DX2 analytically ! ! A9 A(4,6,7) 115.9601 calculate D2E/DX2 analytically ! ! A10 A(4,6,8) 77.9866 calculate D2E/DX2 analytically ! ! A11 A(4,6,9) 122.3056 calculate D2E/DX2 analytically ! ! A12 A(7,6,9) 112.4667 calculate D2E/DX2 analytically ! ! A13 A(8,6,9) 143.3126 calculate D2E/DX2 analytically ! ! A14 A(1,8,6) 95.5769 calculate D2E/DX2 analytically ! ! A15 A(1,8,7) 113.1473 calculate D2E/DX2 analytically ! ! A16 A(2,8,6) 113.147 calculate D2E/DX2 analytically ! ! A17 A(2,8,7) 146.7546 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 110.8302 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -69.1695 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -33.3366 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 146.6637 calculate D2E/DX2 analytically ! ! D5 D(8,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D6 D(8,1,4,6) 0.0003 calculate D2E/DX2 analytically ! ! D7 D(3,1,8,6) -128.9718 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,7) -92.8575 calculate D2E/DX2 analytically ! ! D9 D(4,1,8,6) -0.0002 calculate D2E/DX2 analytically ! ! D10 D(4,1,8,7) 36.114 calculate D2E/DX2 analytically ! ! D11 D(1,4,6,7) -69.17 calculate D2E/DX2 analytically ! ! D12 D(1,4,6,8) -0.0003 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,9) 146.663 calculate D2E/DX2 analytically ! ! D14 D(5,4,6,7) 110.8303 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,8) -180.0 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,9) -33.3367 calculate D2E/DX2 analytically ! ! D17 D(4,6,8,1) 0.0002 calculate D2E/DX2 analytically ! ! D18 D(4,6,8,2) 36.1146 calculate D2E/DX2 analytically ! ! D19 D(9,6,8,1) -128.9713 calculate D2E/DX2 analytically ! ! D20 D(9,6,8,2) -92.8569 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 58 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.139124 -0.218319 0.014854 2 1 0 -1.332231 -0.773677 -0.888353 3 1 0 -2.046966 0.063093 0.528569 4 6 0 -0.000001 0.602561 0.000001 5 1 0 -0.000001 1.677342 -0.000002 6 6 0 1.139124 -0.218318 -0.014854 7 1 0 1.332237 -0.773671 0.888354 8 1 0 0.000000 -1.251720 0.000006 9 1 0 2.046963 0.063090 -0.528577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077727 0.000000 3 H 1.080404 1.794073 0.000000 4 C 1.404160 2.111407 2.181851 0.000000 5 H 2.211640 2.927712 2.659935 1.074781 0.000000 6 C 2.278442 2.679369 3.244329 1.404161 2.211640 7 H 2.679374 3.202511 3.499805 2.111408 2.927712 8 H 1.538097 1.671091 2.489615 1.854281 2.929062 9 H 3.244327 3.499796 4.228216 2.181854 2.659937 6 7 8 9 6 C 0.000000 7 H 1.077726 0.000000 8 H 1.538098 1.671092 0.000000 9 H 1.080404 1.794072 2.489615 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 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 1.139124 -0.218319 -0.014854 2 1 0 1.332231 -0.773677 0.888353 3 1 0 2.046966 0.063093 -0.528569 4 6 0 0.000001 0.602561 -0.000001 5 1 0 0.000001 1.677342 0.000002 6 6 0 -1.139124 -0.218318 0.014854 7 1 0 -1.332237 -0.773671 -0.888354 8 1 0 0.000000 -1.251720 -0.000006 9 1 0 -2.046963 0.063090 0.528577 --------------------------------------------------------------------- Rotational constants (GHZ): 38.0989547 11.1501655 9.3117255 Standard basis: CC-pVDZ (5D, 7F) There are 75 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 72.3577210960 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 2.61D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4387679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -117.778892834 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 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=4359875. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 2.40D-15 3.33D-09 XBig12= 5.84D+01 4.69D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 2.40D-15 3.33D-09 XBig12= 8.69D+00 9.00D-01. 27 vectors produced by pass 2 Test12= 2.40D-15 3.33D-09 XBig12= 8.96D-02 6.65D-02. 27 vectors produced by pass 3 Test12= 2.40D-15 3.33D-09 XBig12= 2.73D-04 4.41D-03. 27 vectors produced by pass 4 Test12= 2.40D-15 3.33D-09 XBig12= 2.81D-07 1.25D-04. 8 vectors produced by pass 5 Test12= 2.40D-15 3.33D-09 XBig12= 1.64D-10 3.50D-06. 3 vectors produced by pass 6 Test12= 2.40D-15 3.33D-09 XBig12= 1.05D-13 6.83D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 146 with 30 vectors. Isotropic polarizability for W= 0.000000 37.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.20319 -10.18667 -10.18666 -0.81297 -0.66543 Alpha occ. eigenvalues -- -0.56685 -0.48976 -0.44076 -0.39296 -0.38706 Alpha occ. eigenvalues -- -0.27181 -0.23896 Alpha virt. eigenvalues -- -0.03246 0.05067 0.09513 0.10081 0.11471 Alpha virt. eigenvalues -- 0.14556 0.15190 0.26999 0.27339 0.40453 Alpha virt. eigenvalues -- 0.43420 0.48972 0.49145 0.51557 0.53006 Alpha virt. eigenvalues -- 0.56059 0.57491 0.60393 0.63558 0.66335 Alpha virt. eigenvalues -- 0.68311 0.69223 0.72716 0.82475 0.83064 Alpha virt. eigenvalues -- 0.94672 0.98085 1.03128 1.12308 1.16167 Alpha virt. eigenvalues -- 1.25495 1.27201 1.39769 1.41806 1.49311 Alpha virt. eigenvalues -- 1.51893 1.56709 1.59166 1.60304 1.63255 Alpha virt. eigenvalues -- 1.69160 1.69502 1.76101 1.81791 1.81885 Alpha virt. eigenvalues -- 1.86465 1.92984 1.98764 2.00232 2.16682 Alpha virt. eigenvalues -- 2.18919 2.20637 2.24693 2.30058 2.46452 Alpha virt. eigenvalues -- 2.53290 2.55192 2.55826 2.69205 2.96939 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.748700 0.396072 0.365255 0.548393 -0.056407 -0.116415 2 H 0.396072 0.642928 -0.052806 0.012529 0.002029 -0.034814 3 H 0.365255 -0.052806 0.714904 -0.038970 -0.003794 0.013016 4 C 0.548393 0.012529 -0.038970 4.716204 0.398931 0.548392 5 H -0.056407 0.002029 -0.003794 0.398931 0.717175 -0.056407 6 C -0.116415 -0.034814 0.013016 0.548392 -0.056407 4.748702 7 H -0.034813 0.001325 0.000173 0.012529 0.002029 0.396072 8 H 0.130789 -0.025366 0.000619 -0.065096 0.020394 0.130791 9 H 0.013016 0.000173 -0.000684 -0.038970 -0.003794 0.365255 7 8 9 1 C -0.034813 0.130789 0.013016 2 H 0.001325 -0.025366 0.000173 3 H 0.000173 0.000619 -0.000684 4 C 0.012529 -0.065096 -0.038970 5 H 0.002029 0.020394 -0.003794 6 C 0.396072 0.130791 0.365255 7 H 0.642928 -0.025366 -0.052806 8 H -0.025366 0.849775 0.000619 9 H -0.052806 0.000619 0.714903 Mulliken charges: 1 1 C 0.005410 2 H 0.057931 3 H 0.002288 4 C -0.093941 5 H -0.020155 6 C 0.005409 7 H 0.057930 8 H -0.017159 9 H 0.002288 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.048469 4 C -0.114097 6 C 0.065627 APT charges: 1 1 C -0.127002 2 H 0.027955 3 H -0.003945 4 C 0.093092 5 H 0.026168 6 C -0.127005 7 H 0.027955 8 H 0.086725 9 H -0.003944 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016267 4 C 0.119261 6 C -0.102994 Electronic spatial extent (au): = 181.0833 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4030 Z= 0.0000 Tot= 0.4030 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.8482 YY= -20.4110 ZZ= -20.8944 XY= 0.0000 XZ= 0.3490 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5363 YY= -0.0264 ZZ= -0.5099 XY= 0.0000 XZ= 0.3490 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.9592 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0502 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.4861 YYZ= 0.0000 XYZ= -1.9867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -154.3593 YYYY= -63.8324 ZZZZ= -31.5820 XXXY= 0.0000 XXXZ= -1.5857 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.9073 ZZZY= 0.0000 XXYY= -38.3828 XXZZ= -30.8921 YYZZ= -15.9650 XXYZ= 0.0000 YYXZ= 1.4432 ZZXY= 0.0000 N-N= 7.235772109598D+01 E-N=-4.167974970507D+02 KE= 1.169420351843D+02 Exact polarizability: 51.909 0.000 36.686 -1.944 0.000 22.613 Approx polarizability: 80.925 0.000 59.503 -4.495 0.000 31.721 Calling FoFJK, ICntrl= 100127 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 0.008619592 -0.002279177 0.003642592 2 1 -0.000957833 -0.007980627 -0.009176003 3 1 -0.013728234 0.003630024 0.007013308 4 6 0.000000585 -0.010600681 -0.000000441 5 1 -0.000000107 0.017119421 0.000000028 6 6 -0.008620092 -0.002279211 -0.003642569 7 1 0.000957892 -0.007980802 0.009176566 8 1 0.000000213 0.006740908 -0.000000256 9 1 0.013727983 0.003630145 -0.007013225 ------------------------------------------------------------------- Cartesian Forces: Max 0.017119421 RMS 0.007292041 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017119421 RMS 0.004780888 Search for a saddle point. Step number 1 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10404 0.00848 0.01238 0.01703 0.02209 Eigenvalues --- 0.02224 0.02610 0.02950 0.03798 0.05257 Eigenvalues --- 0.06396 0.08330 0.10607 0.14902 0.30753 Eigenvalues --- 0.32616 0.37131 0.37685 0.38492 0.39089 Eigenvalues --- 0.40047 Eigenvectors required to have negative eigenvalues: R4 R9 D11 D2 D14 1 -0.49369 0.49369 0.29827 -0.29827 0.22701 D1 A4 A13 A10 A5 1 -0.22701 -0.16670 0.16670 -0.12243 0.12243 RFO step: Lambda0=7.466943730D-14 Lambda=-3.70444190D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02127905 RMS(Int)= 0.00083859 Iteration 2 RMS(Cart)= 0.00057054 RMS(Int)= 0.00044457 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00044457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03661 0.00865 0.00000 0.03062 0.02977 2.06638 R2 2.04167 0.01582 0.00000 0.04008 0.04008 2.08174 R3 2.65348 0.00498 0.00000 0.01626 0.01583 2.66930 R4 2.90658 0.00047 0.00000 -0.05580 -0.05525 2.85133 R5 3.15790 0.00119 0.00000 -0.03732 -0.03689 3.12101 R6 2.03104 0.01712 0.00000 0.04257 0.04257 2.07361 R7 2.65348 0.00498 0.00000 0.01626 0.01582 2.66930 R8 2.03661 0.00865 0.00000 0.03062 0.02977 2.06637 R9 2.90658 0.00047 0.00000 -0.05580 -0.05525 2.85133 R10 2.04167 0.01582 0.00000 0.04008 0.04008 2.08174 R11 3.15791 0.00119 0.00000 -0.03733 -0.03689 3.12102 A1 1.96291 0.00058 0.00000 -0.00460 -0.00496 1.95795 A2 2.02388 -0.00121 0.00000 0.00137 0.00158 2.02546 A3 2.13463 0.00112 0.00000 0.01185 0.01199 2.14662 A4 2.50128 -0.00027 0.00000 0.00606 0.00593 2.50721 A5 1.36112 0.00012 0.00000 -0.01571 -0.01547 1.34565 A6 2.19519 0.00112 0.00000 0.00681 0.00708 2.20227 A7 1.89281 -0.00224 0.00000 -0.01361 -0.01416 1.87865 A8 2.19519 0.00112 0.00000 0.00681 0.00708 2.20227 A9 2.02389 -0.00121 0.00000 0.00136 0.00158 2.02546 A10 1.36112 0.00012 0.00000 -0.01571 -0.01547 1.34565 A11 2.13464 0.00111 0.00000 0.01185 0.01198 2.14662 A12 1.96291 0.00058 0.00000 -0.00460 -0.00496 1.95795 A13 2.50128 -0.00027 0.00000 0.00606 0.00594 2.50721 A14 1.66813 0.00200 0.00000 0.04503 0.04511 1.71324 A15 1.97479 0.00220 0.00000 0.04930 0.04896 2.02375 A16 1.97479 0.00220 0.00000 0.04931 0.04896 2.02375 A17 2.56135 0.00525 0.00000 0.07609 0.07637 2.63772 D1 1.93435 0.00137 0.00000 0.01485 0.01507 1.94943 D2 -1.20724 0.00137 0.00000 0.01484 0.01507 -1.19217 D3 -0.58183 0.00038 0.00000 0.00178 0.00184 -0.57999 D4 2.55976 0.00038 0.00000 0.00178 0.00184 2.56160 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.25098 -0.00204 0.00000 -0.00255 -0.00304 -2.25402 D8 -1.62067 0.00152 0.00000 0.02781 0.02862 -1.59205 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.63031 0.00356 0.00000 0.03037 0.03167 0.66198 D11 -1.20724 0.00137 0.00000 0.01485 0.01508 -1.19217 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.55975 0.00038 0.00000 0.00179 0.00185 2.56160 D14 1.93435 0.00137 0.00000 0.01485 0.01507 1.94943 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.58184 0.00038 0.00000 0.00178 0.00184 -0.57999 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.63032 0.00356 0.00000 0.03036 0.03166 0.66198 D19 -2.25097 -0.00204 0.00000 -0.00256 -0.00305 -2.25402 D20 -1.62066 0.00152 0.00000 0.02781 0.02862 -1.59204 Item Value Threshold Converged? Maximum Force 0.017119 0.000015 NO RMS Force 0.004781 0.000010 NO Maximum Displacement 0.079412 0.000060 NO RMS Displacement 0.021393 0.000040 NO Predicted change in Energy=-1.916224D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.140005 -0.221400 0.017608 2 1 0 -1.327320 -0.798000 -0.892415 3 1 0 -2.072505 0.048315 0.538421 4 6 0 0.000000 0.612466 -0.000001 5 1 0 -0.000001 1.709776 -0.000004 6 6 0 1.140006 -0.221399 -0.017608 7 1 0 1.327322 -0.797995 0.892418 8 1 0 0.000000 -1.209697 0.000003 9 1 0 2.072504 0.048314 -0.538423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093479 0.000000 3 H 1.101611 1.821768 0.000000 4 C 1.412535 2.132509 2.214371 0.000000 5 H 2.242624 2.974410 2.710281 1.097309 0.000000 6 C 2.280283 2.680569 3.271412 1.412535 2.242624 7 H 2.680570 3.198867 3.521416 2.132509 2.974410 8 H 1.508859 1.651570 2.483499 1.822163 2.919473 9 H 3.271412 3.521415 4.282603 2.214371 2.710281 6 7 8 9 6 C 0.000000 7 H 1.093479 0.000000 8 H 1.508859 1.651570 0.000000 9 H 1.101611 1.821769 2.483499 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 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 1.140068 -0.222179 -0.012982 2 1 0 1.323689 -0.798777 0.897794 3 1 0 2.074672 0.047535 -0.530008 4 6 0 0.000000 0.611686 0.000000 5 1 0 0.000000 1.708996 0.000000 6 6 0 -1.140068 -0.222179 0.012982 7 1 0 -1.323690 -0.798777 -0.897794 8 1 0 0.000000 -1.210477 -0.000001 9 1 0 -2.074671 0.047535 0.530010 --------------------------------------------------------------------- Rotational constants (GHZ): 37.2805180 11.0836846 9.2282402 Standard basis: CC-pVDZ (5D, 7F) There are 75 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 71.8960111358 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 2.61D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-11780.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000001 0.001504 0.000000 Ang= 0.17 deg. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4387679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -117.780881214 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0085 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 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=4359723. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 2.40D-15 3.33D-09 XBig12= 5.98D+01 4.78D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 2.40D-15 3.33D-09 XBig12= 8.78D+00 9.44D-01. 27 vectors produced by pass 2 Test12= 2.40D-15 3.33D-09 XBig12= 1.01D-01 7.85D-02. 27 vectors produced by pass 3 Test12= 2.40D-15 3.33D-09 XBig12= 3.17D-04 4.64D-03. 27 vectors produced by pass 4 Test12= 2.40D-15 3.33D-09 XBig12= 3.37D-07 1.30D-04. 8 vectors produced by pass 5 Test12= 2.40D-15 3.33D-09 XBig12= 2.00D-10 4.01D-06. 3 vectors produced by pass 6 Test12= 2.40D-15 3.33D-09 XBig12= 1.30D-13 7.74D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 146 with 30 vectors. Isotropic polarizability for W= 0.000000 37.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000346476 -0.000176807 0.000300216 2 1 -0.000010769 -0.000914557 -0.000747229 3 1 -0.000875483 0.000302921 0.000534233 4 6 0.000000035 -0.000936692 -0.000000048 5 1 0.000000002 0.001203653 -0.000000003 6 6 -0.000346547 -0.000176725 -0.000300233 7 1 0.000010775 -0.000914595 0.000747264 8 1 0.000000017 0.001309893 -0.000000017 9 1 0.000875493 0.000302908 -0.000534182 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309893 RMS 0.000596347 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001203653 RMS 0.000364541 Search for a saddle point. Step number 2 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.10357 0.00907 0.01241 0.01617 0.02212 Eigenvalues --- 0.02301 0.02510 0.03070 0.03939 0.05214 Eigenvalues --- 0.06347 0.08403 0.10512 0.14560 0.28254 Eigenvalues --- 0.29413 0.33520 0.33616 0.34399 0.36748 Eigenvalues --- 0.36793 Eigenvectors required to have negative eigenvalues: R4 R9 D11 D2 D14 1 -0.49587 0.49587 0.29928 -0.29928 0.22492 D1 A4 A13 D13 D4 1 -0.22492 -0.16348 0.16348 0.12356 -0.12356 RFO step: Lambda0=2.678413047D-15 Lambda=-4.88532838D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00346701 RMS(Int)= 0.00003467 Iteration 2 RMS(Cart)= 0.00002352 RMS(Int)= 0.00001829 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06638 0.00074 0.00000 0.00307 0.00304 2.06941 R2 2.08174 0.00107 0.00000 0.00293 0.00293 2.08467 R3 2.66930 0.00035 0.00000 0.00152 0.00150 2.67080 R4 2.85133 -0.00005 0.00000 -0.00972 -0.00970 2.84163 R5 3.12101 0.00004 0.00000 -0.00875 -0.00873 3.11229 R6 2.07361 0.00120 0.00000 0.00363 0.00363 2.07724 R7 2.66930 0.00035 0.00000 0.00152 0.00150 2.67080 R8 2.06637 0.00074 0.00000 0.00307 0.00304 2.06941 R9 2.85133 -0.00005 0.00000 -0.00972 -0.00970 2.84163 R10 2.08174 0.00107 0.00000 0.00293 0.00293 2.08467 R11 3.12102 0.00004 0.00000 -0.00875 -0.00873 3.11229 A1 1.95795 0.00003 0.00000 0.00120 0.00118 1.95913 A2 2.02546 -0.00006 0.00000 0.00241 0.00240 2.02787 A3 2.14662 0.00012 0.00000 0.00017 0.00017 2.14679 A4 2.50721 0.00002 0.00000 0.00132 0.00131 2.50852 A5 1.34565 -0.00009 0.00000 -0.00432 -0.00431 1.34134 A6 2.20227 0.00005 0.00000 0.00015 0.00016 2.20243 A7 1.87865 -0.00009 0.00000 -0.00029 -0.00032 1.87833 A8 2.20227 0.00005 0.00000 0.00015 0.00016 2.20243 A9 2.02546 -0.00006 0.00000 0.00241 0.00240 2.02787 A10 1.34565 -0.00009 0.00000 -0.00432 -0.00431 1.34134 A11 2.14662 0.00012 0.00000 0.00017 0.00017 2.14679 A12 1.95795 0.00003 0.00000 0.00120 0.00118 1.95913 A13 2.50721 0.00002 0.00000 0.00132 0.00131 2.50852 A14 1.71324 0.00027 0.00000 0.00893 0.00893 1.72217 A15 2.02375 0.00032 0.00000 0.01121 0.01120 2.03495 A16 2.02375 0.00032 0.00000 0.01121 0.01120 2.03495 A17 2.63772 0.00064 0.00000 0.01662 0.01663 2.65436 D1 1.94943 0.00020 0.00000 0.00550 0.00552 1.95494 D2 -1.19217 0.00020 0.00000 0.00550 0.00552 -1.18665 D3 -0.57999 0.00003 0.00000 -0.00176 -0.00176 -0.58175 D4 2.56160 0.00003 0.00000 -0.00176 -0.00176 2.55984 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.25402 -0.00011 0.00000 0.00538 0.00536 -2.24866 D8 -1.59205 0.00024 0.00000 0.01035 0.01038 -1.58166 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.66198 0.00035 0.00000 0.00497 0.00502 0.66700 D11 -1.19217 0.00020 0.00000 0.00550 0.00552 -1.18665 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.56160 0.00003 0.00000 -0.00176 -0.00176 2.55984 D14 1.94943 0.00020 0.00000 0.00550 0.00552 1.95494 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.57999 0.00003 0.00000 -0.00176 -0.00176 -0.58175 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.66198 0.00035 0.00000 0.00497 0.00502 0.66700 D19 -2.25402 -0.00011 0.00000 0.00538 0.00536 -2.24866 D20 -1.59204 0.00024 0.00000 0.01035 0.01038 -1.58166 Item Value Threshold Converged? Maximum Force 0.001204 0.000015 NO RMS Force 0.000365 0.000010 NO Maximum Displacement 0.016297 0.000060 NO RMS Displacement 0.003470 0.000040 NO Predicted change in Energy=-2.446367D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.140525 -0.221221 0.016853 2 1 0 -1.326559 -0.803806 -0.891551 3 1 0 -2.074260 0.047842 0.539071 4 6 0 0.000000 0.613294 -0.000002 5 1 0 -0.000001 1.712523 -0.000004 6 6 0 1.140525 -0.221220 -0.016853 7 1 0 1.326560 -0.803801 0.891554 8 1 0 0.000001 -1.201073 0.000002 9 1 0 2.074260 0.047842 -0.539072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095086 0.000000 3 H 1.103162 1.825114 0.000000 4 C 1.413328 2.136069 2.216504 0.000000 5 H 2.245094 2.981028 2.713727 1.099229 0.000000 6 C 2.281299 2.681606 3.273574 1.413328 2.245094 7 H 2.681606 3.196640 3.523509 2.136069 2.981028 8 H 1.503726 1.646952 2.480512 1.814367 2.913596 9 H 3.273574 3.523509 4.286328 2.216504 2.713727 6 7 8 9 6 C 0.000000 7 H 1.095086 0.000000 8 H 1.503726 1.646952 0.000000 9 H 1.103162 1.825114 2.480512 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 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 1.140583 -0.222247 -0.012319 2 1 0 1.323005 -0.804831 0.896819 3 1 0 2.076386 0.046815 -0.530822 4 6 0 0.000000 0.612267 0.000000 5 1 0 0.000000 1.711496 0.000000 6 6 0 -1.140583 -0.222247 0.012319 7 1 0 -1.323005 -0.804831 -0.896819 8 1 0 0.000000 -1.202100 0.000000 9 1 0 -2.076386 0.046815 0.530822 --------------------------------------------------------------------- Rotational constants (GHZ): 37.2401754 11.0747665 9.2188746 Standard basis: CC-pVDZ (5D, 7F) There are 75 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 71.8644495474 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 2.61D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-11780.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000105 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4387679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -117.780905841 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0085 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 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=4359685. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 2.40D-15 3.33D-09 XBig12= 5.99D+01 4.80D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 2.40D-15 3.33D-09 XBig12= 8.79D+00 9.52D-01. 27 vectors produced by pass 2 Test12= 2.40D-15 3.33D-09 XBig12= 1.01D-01 7.91D-02. 27 vectors produced by pass 3 Test12= 2.40D-15 3.33D-09 XBig12= 3.20D-04 4.69D-03. 27 vectors produced by pass 4 Test12= 2.40D-15 3.33D-09 XBig12= 3.41D-07 1.29D-04. 8 vectors produced by pass 5 Test12= 2.40D-15 3.33D-09 XBig12= 2.04D-10 4.09D-06. 3 vectors produced by pass 6 Test12= 2.40D-15 3.33D-09 XBig12= 1.33D-13 7.83D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 146 with 30 vectors. Isotropic polarizability for W= 0.000000 37.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000016968 0.000003355 0.000011595 2 1 -0.000001090 -0.000015417 -0.000014816 3 1 -0.000003393 0.000002882 0.000004410 4 6 0.000000001 -0.000001992 0.000000000 5 1 0.000000000 0.000007076 0.000000000 6 6 0.000016966 0.000003358 -0.000011595 7 1 0.000001091 -0.000015417 0.000014817 8 1 -0.000000001 0.000013273 0.000000000 9 1 0.000003393 0.000002882 -0.000004410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016968 RMS 0.000008804 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013511 RMS 0.000004883 Search for a saddle point. Step number 3 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.10336 0.00914 0.01242 0.01606 0.02206 Eigenvalues --- 0.02314 0.02508 0.03076 0.03954 0.05187 Eigenvalues --- 0.06326 0.08403 0.10526 0.14510 0.28001 Eigenvalues --- 0.29069 0.33221 0.33317 0.34047 0.36558 Eigenvalues --- 0.36594 Eigenvectors required to have negative eigenvalues: R9 R4 D2 D11 D1 1 0.49550 -0.49550 -0.30014 0.30014 -0.22493 D14 A4 A13 D4 D13 1 0.22493 -0.16298 0.16298 -0.12440 0.12440 RFO step: Lambda0=0.000000000D+00 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004936 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06941 0.00001 0.00000 0.00006 0.00006 2.06947 R2 2.08467 0.00001 0.00000 0.00001 0.00001 2.08468 R3 2.67080 0.00001 0.00000 0.00003 0.00003 2.67083 R4 2.84163 0.00001 0.00000 -0.00003 -0.00003 2.84160 R5 3.11229 0.00000 0.00000 -0.00007 -0.00007 3.11222 R6 2.07724 0.00001 0.00000 0.00003 0.00003 2.07727 R7 2.67080 0.00001 0.00000 0.00003 0.00003 2.67083 R8 2.06941 0.00001 0.00000 0.00006 0.00006 2.06947 R9 2.84163 0.00001 0.00000 -0.00003 -0.00003 2.84160 R10 2.08467 0.00001 0.00000 0.00001 0.00001 2.08468 R11 3.11229 0.00000 0.00000 -0.00007 -0.00007 3.11222 A1 1.95913 0.00000 0.00000 0.00005 0.00005 1.95918 A2 2.02787 0.00000 0.00000 0.00004 0.00004 2.02791 A3 2.14679 0.00000 0.00000 -0.00001 -0.00001 2.14678 A4 2.50852 0.00000 0.00000 0.00002 0.00002 2.50854 A5 1.34134 0.00000 0.00000 -0.00008 -0.00008 1.34127 A6 2.20243 0.00000 0.00000 -0.00003 -0.00003 2.20240 A7 1.87833 0.00000 0.00000 0.00005 0.00005 1.87839 A8 2.20243 0.00000 0.00000 -0.00003 -0.00003 2.20240 A9 2.02787 0.00000 0.00000 0.00004 0.00004 2.02791 A10 1.34134 0.00000 0.00000 -0.00008 -0.00008 1.34127 A11 2.14679 0.00000 0.00000 -0.00001 -0.00001 2.14678 A12 1.95913 0.00000 0.00000 0.00005 0.00005 1.95918 A13 2.50852 0.00000 0.00000 0.00002 0.00002 2.50854 A14 1.72217 0.00000 0.00000 0.00010 0.00010 1.72227 A15 2.03495 0.00000 0.00000 0.00014 0.00014 2.03510 A16 2.03495 0.00000 0.00000 0.00014 0.00014 2.03510 A17 2.65436 0.00001 0.00000 0.00021 0.00021 2.65457 D1 1.95494 0.00000 0.00000 0.00011 0.00011 1.95505 D2 -1.18665 0.00000 0.00000 0.00011 0.00011 -1.18654 D3 -0.58175 0.00000 0.00000 -0.00004 -0.00004 -0.58179 D4 2.55984 0.00000 0.00000 -0.00004 -0.00004 2.55981 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.24866 0.00000 0.00000 0.00012 0.00012 -2.24854 D8 -1.58166 0.00000 0.00000 0.00017 0.00017 -1.58150 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.66700 0.00001 0.00000 0.00005 0.00005 0.66704 D11 -1.18665 0.00000 0.00000 0.00011 0.00011 -1.18654 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.55984 0.00000 0.00000 -0.00004 -0.00004 2.55981 D14 1.95494 0.00000 0.00000 0.00011 0.00011 1.95505 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.58175 0.00000 0.00000 -0.00004 -0.00004 -0.58179 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.66700 0.00001 0.00000 0.00005 0.00005 0.66704 D19 -2.24866 0.00000 0.00000 0.00012 0.00012 -2.24854 D20 -1.58166 0.00000 0.00000 0.00017 0.00017 -1.58150 Item Value Threshold Converged? Maximum Force 0.000014 0.000015 YES RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000177 0.000060 NO RMS Displacement 0.000049 0.000040 NO Predicted change in Energy=-4.765427D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.140561 -0.221206 0.016835 2 1 0 -1.326575 -0.803900 -0.891540 3 1 0 -2.074284 0.047879 0.539073 4 6 0 0.000000 0.613288 -0.000002 5 1 0 -0.000001 1.712531 -0.000004 6 6 0 1.140561 -0.221205 -0.016835 7 1 0 1.326576 -0.803895 0.891543 8 1 0 0.000001 -1.200990 0.000002 9 1 0 2.074284 0.047878 -0.539074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095116 0.000000 3 H 1.103168 1.825171 0.000000 4 C 1.413344 2.136133 2.216516 0.000000 5 H 2.245106 2.981118 2.713729 1.099243 0.000000 6 C 2.281370 2.681679 3.273632 1.413344 2.245106 7 H 2.681679 3.196654 3.523578 2.136133 2.981118 8 H 1.503709 1.646916 2.480509 1.814278 2.913521 9 H 3.273632 3.523578 4.286376 2.216516 2.713729 6 7 8 9 6 C 0.000000 7 H 1.095116 0.000000 8 H 1.503709 1.646916 0.000000 9 H 1.103168 1.825171 2.480509 0.000000 Stoichiometry C3H6 Framework group C2[C2(HCH),X(C2H4)] Deg. of freedom 10 Full point group C2 NOp 2 Omega: Change in point group or standard orientation. Old FWG=C01 [X(C3H6)] New FWG=C02 [C2(H1C1H1),X(C2H4)] Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.140685 0.222237 2 1 0 0.911023 -1.313273 0.804929 3 1 0 -0.508401 -2.082014 -0.046846 4 6 0 0.000000 0.000000 -0.612256 5 1 0 0.000000 0.000000 -1.711500 6 6 0 0.000000 1.140685 0.222237 7 1 0 -0.911023 1.313273 0.804929 8 1 0 0.000000 0.000000 1.202022 9 1 0 0.508401 2.082014 -0.046846 --------------------------------------------------------------------- Rotational constants (GHZ): 37.2406125 11.0742351 9.2185184 Standard basis: CC-pVDZ (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted cartesian basis functions of B symmetry. There are 38 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B symmetry. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 71.8635513240 Hartrees. NAtoms= 9 NActive= 9 NUniq= 6 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 2.57D-03 NBF= 38 34 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 38 34 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-11780.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.502691 0.502691 -0.497295 0.497295 Ang= 119.64 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5225439. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -117.780905776 A.U. after 5 cycles NFock= 5 Conv=0.92D-08 -V/T= 2.0086 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 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 symmetry-blocked form, NReq=5192687. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 3.43D-15 4.76D-09 XBig12= 5.95D+01 4.83D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 3.43D-15 4.76D-09 XBig12= 1.02D+01 1.07D+00. 21 vectors produced by pass 2 Test12= 3.43D-15 4.76D-09 XBig12= 1.16D-01 8.47D-02. 21 vectors produced by pass 3 Test12= 3.43D-15 4.76D-09 XBig12= 4.42D-04 7.10D-03. 21 vectors produced by pass 4 Test12= 3.43D-15 4.76D-09 XBig12= 6.03D-07 1.69D-04. 10 vectors produced by pass 5 Test12= 3.43D-15 4.76D-09 XBig12= 3.94D-10 4.48D-06. 3 vectors produced by pass 6 Test12= 3.43D-15 4.76D-09 XBig12= 2.48D-13 1.02D-07. InvSVY: IOpt=1 It= 1 EMax= 1.22D-15 Solved reduced A of dimension 118 with 21 vectors. Isotropic polarizability for W= 0.000000 37.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 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 -0.000000186 -0.000000036 0.000000319 2 1 -0.000000375 -0.000000138 0.000000282 3 1 0.000000086 -0.000000007 0.000000352 4 6 0.000000000 -0.000000300 0.000000000 5 1 0.000000000 0.000000024 0.000000000 6 6 0.000000186 -0.000000036 -0.000000319 7 1 0.000000375 -0.000000138 -0.000000282 8 1 0.000000000 0.000000638 0.000000000 9 1 -0.000000086 -0.000000007 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000638 RMS 0.000000237 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000222 RMS 0.000000094 Search for a saddle point. Step number 4 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.10336 0.00914 0.01242 0.01606 0.02206 Eigenvalues --- 0.02314 0.02508 0.03076 0.03954 0.05186 Eigenvalues --- 0.06326 0.08403 0.10526 0.14509 0.27997 Eigenvalues --- 0.29063 0.33220 0.33315 0.34044 0.36555 Eigenvalues --- 0.36591 Eigenvectors required to have negative eigenvalues: R9 R4 D11 D2 D14 1 0.49549 -0.49549 0.30015 -0.30015 0.22493 D1 A13 A4 D13 D4 1 -0.22493 0.16297 -0.16297 0.12441 -0.12441 RFO step: Lambda0=0.000000000D+00 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.69D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R2 2.08468 0.00000 0.00000 0.00000 0.00000 2.08468 R3 2.67083 0.00000 0.00000 0.00000 0.00000 2.67083 R4 2.84160 0.00000 0.00000 0.00000 0.00000 2.84159 R5 3.11222 0.00000 0.00000 0.00000 0.00000 3.11222 R6 2.07727 0.00000 0.00000 0.00000 0.00000 2.07727 R7 2.67083 0.00000 0.00000 0.00000 0.00000 2.67083 R8 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R9 2.84160 0.00000 0.00000 0.00000 0.00000 2.84159 R10 2.08468 0.00000 0.00000 0.00000 0.00000 2.08468 R11 3.11222 0.00000 0.00000 0.00000 0.00000 3.11222 A1 1.95918 0.00000 0.00000 0.00000 0.00000 1.95918 A2 2.02791 0.00000 0.00000 0.00000 0.00000 2.02791 A3 2.14678 0.00000 0.00000 0.00000 0.00000 2.14678 A4 2.50854 0.00000 0.00000 0.00000 0.00000 2.50855 A5 1.34127 0.00000 0.00000 0.00000 0.00000 1.34126 A6 2.20240 0.00000 0.00000 0.00000 0.00000 2.20240 A7 1.87839 0.00000 0.00000 0.00000 0.00000 1.87839 A8 2.20240 0.00000 0.00000 0.00000 0.00000 2.20240 A9 2.02791 0.00000 0.00000 0.00000 0.00000 2.02791 A10 1.34127 0.00000 0.00000 0.00000 0.00000 1.34126 A11 2.14678 0.00000 0.00000 0.00000 0.00000 2.14678 A12 1.95918 0.00000 0.00000 0.00000 0.00000 1.95918 A13 2.50854 0.00000 0.00000 0.00000 0.00000 2.50855 A14 1.72227 0.00000 0.00000 0.00000 0.00000 1.72227 A15 2.03510 0.00000 0.00000 0.00001 0.00001 2.03510 A16 2.03510 0.00000 0.00000 0.00001 0.00001 2.03510 A17 2.65457 0.00000 0.00000 0.00001 0.00001 2.65457 D1 1.95505 0.00000 0.00000 0.00000 0.00000 1.95505 D2 -1.18654 0.00000 0.00000 0.00000 0.00000 -1.18654 D3 -0.58179 0.00000 0.00000 0.00000 0.00000 -0.58179 D4 2.55981 0.00000 0.00000 0.00000 0.00000 2.55981 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.24854 0.00000 0.00000 0.00000 0.00000 -2.24853 D8 -1.58150 0.00000 0.00000 0.00000 0.00000 -1.58149 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.66704 0.00000 0.00000 0.00000 0.00000 0.66704 D11 -1.18654 0.00000 0.00000 0.00000 0.00000 -1.18654 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.55981 0.00000 0.00000 0.00000 0.00000 2.55981 D14 1.95505 0.00000 0.00000 0.00000 0.00000 1.95505 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.58179 0.00000 0.00000 0.00000 0.00000 -0.58179 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.66704 0.00000 0.00000 0.00000 0.00000 0.66704 D19 -2.24854 0.00000 0.00000 0.00000 0.00000 -2.24853 D20 -1.58150 0.00000 0.00000 0.00000 0.00000 -1.58149 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000006 0.000060 YES RMS Displacement 0.000002 0.000040 YES Predicted change in Energy=-3.887921D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0951 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1032 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4133 -DE/DX = 0.0 ! ! R4 R(1,8) 1.5037 -DE/DX = 0.0 ! ! R5 R(2,8) 1.6469 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0992 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4133 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0951 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5037 -DE/DX = 0.0 ! ! R10 R(6,9) 1.1032 -DE/DX = 0.0 ! ! R11 R(7,8) 1.6469 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.2526 -DE/DX = 0.0 ! ! A2 A(2,1,4) 116.1905 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.0015 -DE/DX = 0.0 ! ! A4 A(3,1,8) 143.729 -DE/DX = 0.0 ! ! A5 A(4,1,8) 76.8489 -DE/DX = 0.0 ! ! A6 A(1,4,5) 126.1882 -DE/DX = 0.0 ! ! A7 A(1,4,6) 107.6237 -DE/DX = 0.0 ! ! A8 A(5,4,6) 126.1882 -DE/DX = 0.0 ! ! A9 A(4,6,7) 116.1905 -DE/DX = 0.0 ! ! A10 A(4,6,8) 76.8489 -DE/DX = 0.0 ! ! A11 A(4,6,9) 123.0015 -DE/DX = 0.0 ! ! A12 A(7,6,9) 112.2526 -DE/DX = 0.0 ! ! A13 A(8,6,9) 143.729 -DE/DX = 0.0 ! ! A14 A(1,8,6) 98.6785 -DE/DX = 0.0 ! ! A15 A(1,8,7) 116.6026 -DE/DX = 0.0 ! ! A16 A(2,8,6) 116.6026 -DE/DX = 0.0 ! ! A17 A(2,8,7) 152.0955 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 112.0162 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -67.9838 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -33.3339 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 146.6661 -DE/DX = 0.0 ! ! D5 D(8,1,4,5) 180.0 -DE/DX = 0.0 ! ! D6 D(8,1,4,6) 0.0 -DE/DX = 0.0 ! ! D7 D(3,1,8,6) -128.8317 -DE/DX = 0.0 ! ! D8 D(3,1,8,7) -90.613 -DE/DX = 0.0 ! ! D9 D(4,1,8,6) 0.0 -DE/DX = 0.0 ! ! D10 D(4,1,8,7) 38.2187 -DE/DX = 0.0 ! ! D11 D(1,4,6,7) -67.9838 -DE/DX = 0.0 ! ! D12 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D13 D(1,4,6,9) 146.6661 -DE/DX = 0.0 ! ! D14 D(5,4,6,7) 112.0162 -DE/DX = 0.0 ! ! D15 D(5,4,6,8) 180.0 -DE/DX = 0.0 ! ! D16 D(5,4,6,9) -33.3339 -DE/DX = 0.0 ! ! D17 D(4,6,8,1) 0.0 -DE/DX = 0.0 ! ! D18 D(4,6,8,2) 38.2187 -DE/DX = 0.0 ! ! D19 D(9,6,8,1) -128.8317 -DE/DX = 0.0 ! ! D20 D(9,6,8,2) -90.613 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.140561 -0.221206 0.016835 2 1 0 -1.326575 -0.803900 -0.891540 3 1 0 -2.074284 0.047879 0.539073 4 6 0 0.000000 0.613288 -0.000002 5 1 0 -0.000001 1.712531 -0.000004 6 6 0 1.140561 -0.221205 -0.016835 7 1 0 1.326576 -0.803895 0.891543 8 1 0 0.000001 -1.200990 0.000002 9 1 0 2.074284 0.047878 -0.539074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095116 0.000000 3 H 1.103168 1.825171 0.000000 4 C 1.413344 2.136133 2.216516 0.000000 5 H 2.245106 2.981118 2.713729 1.099243 0.000000 6 C 2.281370 2.681679 3.273632 1.413344 2.245106 7 H 2.681679 3.196654 3.523578 2.136133 2.981118 8 H 1.503709 1.646916 2.480509 1.814278 2.913521 9 H 3.273632 3.523578 4.286376 2.216516 2.713729 6 7 8 9 6 C 0.000000 7 H 1.095116 0.000000 8 H 1.503709 1.646916 0.000000 9 H 1.103168 1.825171 2.480509 0.000000 Stoichiometry C3H6 Framework group C2[C2(HCH),X(C2H4)] Deg. of freedom 10 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.140685 0.222237 2 1 0 0.911023 -1.313273 0.804929 3 1 0 -0.508401 -2.082014 -0.046846 4 6 0 0.000000 0.000000 -0.612256 5 1 0 0.000000 0.000000 -1.711500 6 6 0 0.000000 1.140685 0.222237 7 1 0 -0.911023 1.313273 0.804929 8 1 0 0.000000 0.000000 1.202022 9 1 0 0.508401 2.082014 -0.046846 --------------------------------------------------------------------- Rotational constants (GHZ): 37.2406125 11.0742351 9.2185184 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) Virtual (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.20838 -10.19066 -10.19065 -0.81229 -0.66007 Alpha occ. eigenvalues -- -0.56380 -0.48694 -0.43678 -0.39028 -0.38506 Alpha occ. eigenvalues -- -0.27042 -0.24003 Alpha virt. eigenvalues -- -0.03440 0.05844 0.09176 0.09811 0.11149 Alpha virt. eigenvalues -- 0.14056 0.14990 0.26597 0.27294 0.40027 Alpha virt. eigenvalues -- 0.43411 0.48235 0.48641 0.50817 0.52354 Alpha virt. eigenvalues -- 0.55685 0.57839 0.59553 0.62847 0.66189 Alpha virt. eigenvalues -- 0.67512 0.68350 0.72025 0.82183 0.82669 Alpha virt. eigenvalues -- 0.94122 0.98466 1.03202 1.10816 1.18746 Alpha virt. eigenvalues -- 1.24920 1.25521 1.37756 1.40491 1.47849 Alpha virt. eigenvalues -- 1.50782 1.55507 1.58234 1.60210 1.62029 Alpha virt. eigenvalues -- 1.69286 1.69336 1.75361 1.80172 1.81267 Alpha virt. eigenvalues -- 1.85513 1.91276 1.96550 1.98869 2.14613 Alpha virt. eigenvalues -- 2.16834 2.17835 2.23422 2.27497 2.42267 Alpha virt. eigenvalues -- 2.50371 2.51895 2.51993 2.66935 2.92718 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.779467 0.393832 0.362958 0.542588 -0.055806 -0.121121 2 H 0.393832 0.642243 -0.051312 0.011403 0.001536 -0.035181 3 H 0.362958 -0.051312 0.709069 -0.039363 -0.003055 0.012604 4 C 0.542588 0.011403 -0.039363 4.743793 0.394671 0.542588 5 H -0.055806 0.001536 -0.003055 0.394671 0.709429 -0.055806 6 C -0.121121 -0.035181 0.012604 0.542588 -0.055806 4.779467 7 H -0.035181 0.001593 0.000110 0.011403 0.001536 0.393832 8 H 0.131703 -0.027305 0.000736 -0.068816 0.021167 0.131703 9 H 0.012604 0.000110 -0.000620 -0.039363 -0.003055 0.362958 7 8 9 1 C -0.035181 0.131703 0.012604 2 H 0.001593 -0.027305 0.000110 3 H 0.000110 0.000736 -0.000620 4 C 0.011403 -0.068816 -0.039363 5 H 0.001536 0.021167 -0.003055 6 C 0.393832 0.131703 0.362958 7 H 0.642243 -0.027305 -0.051312 8 H -0.027305 0.849677 0.000736 9 H -0.051312 0.000736 0.709069 Mulliken charges: 1 1 C -0.011044 2 H 0.063081 3 H 0.008871 4 C -0.098905 5 H -0.010616 6 C -0.011044 7 H 0.063081 8 H -0.012295 9 H 0.008871 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.060908 4 C -0.109521 6 C 0.048613 APT charges: 1 1 C -0.127515 2 H 0.021699 3 H -0.008959 4 C 0.116052 5 H 0.017938 6 C -0.127515 7 H 0.021699 8 H 0.095561 9 H -0.008959 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.114775 4 C 0.133990 6 C -0.019215 Electronic spatial extent (au): = 182.8340 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3029 Tot= 0.3029 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.0282 YY= -19.9720 ZZ= -20.3504 XY= -0.3060 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5780 YY= 0.4782 ZZ= 0.0998 XY= -0.3060 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -3.6622 XYY= 0.0000 XXY= 0.0000 XXZ= 0.6998 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0796 XYZ= -2.0317 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -32.0883 YYYY= -156.1806 ZZZZ= -64.1227 XXXY= -1.1922 XXXZ= 0.0000 YYYX= 2.7232 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -31.5893 XXZZ= -16.0689 YYZZ= -38.8961 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.3044 N-N= 7.186355132395D+01 E-N=-4.156904075112D+02 KE= 1.167823152722D+02 Symmetry A KE= 7.519900704967D+01 Symmetry B KE= 4.158330822250D+01 Exact polarizability: 23.051 1.710 53.334 0.000 0.000 36.917 Approx polarizability: 32.327 4.076 82.926 0.000 0.000 59.497 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies ----1860.9098 -0.0009 -0.0005 0.0012 1.8145 2.5727 Low frequencies --- 9.5762 569.2757 603.6633 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3315486 4.8599561 3.6195319 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 B A B Frequencies -- -1860.9098 569.2757 603.6633 Red. masses -- 1.0998 2.3097 1.1987 Frc consts -- 2.2440 0.4410 0.2574 IR Inten -- 27.7175 0.8503 8.7129 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.05 -0.02 0.17 0.09 0.03 0.00 -0.01 2 1 -0.15 0.11 0.21 0.18 0.29 -0.17 0.02 0.34 0.10 3 1 0.08 -0.04 -0.10 -0.08 0.09 0.50 0.45 -0.21 -0.09 4 6 -0.01 -0.04 0.00 0.00 0.00 -0.21 -0.12 -0.01 0.00 5 1 -0.16 -0.02 0.00 0.00 0.00 -0.19 0.16 -0.04 0.00 6 6 0.00 -0.02 0.05 0.02 -0.17 0.09 0.03 0.00 0.01 7 1 -0.15 0.11 -0.21 -0.18 -0.29 -0.17 0.02 0.34 -0.10 8 1 0.29 0.83 0.00 0.00 0.00 -0.15 -0.43 -0.13 0.00 9 1 0.08 -0.04 0.10 0.08 -0.09 0.50 0.45 -0.21 0.09 4 5 6 B A A Frequencies -- 842.2054 853.8751 932.5311 Red. masses -- 1.1267 1.1735 1.2132 Frc consts -- 0.4709 0.5041 0.6216 IR Inten -- 87.6459 88.2907 0.5408 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.04 0.07 -0.02 -0.04 0.07 -0.07 0.01 2 1 0.18 0.04 -0.32 -0.28 0.01 0.50 0.24 -0.32 -0.33 3 1 0.11 -0.10 -0.02 -0.25 0.06 0.30 -0.41 0.13 0.19 4 6 -0.02 0.02 0.00 0.00 0.00 -0.04 0.00 0.00 0.01 5 1 0.68 0.10 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 6 6 -0.06 -0.02 -0.04 -0.07 0.02 -0.04 -0.07 0.07 0.01 7 1 0.18 0.04 0.32 0.28 -0.01 0.50 -0.24 0.32 -0.33 8 1 0.40 0.22 0.00 0.00 0.00 -0.07 0.00 0.00 -0.10 9 1 0.11 -0.10 0.02 0.25 -0.06 0.30 0.41 -0.13 0.19 7 8 9 B A B Frequencies -- 943.7811 1017.3566 1022.0570 Red. masses -- 1.2430 1.5525 1.3741 Frc consts -- 0.6523 0.9467 0.8457 IR Inten -- 11.9140 0.2007 9.3288 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 -0.06 0.06 0.14 0.03 -0.07 -0.03 0.00 2 1 -0.10 0.12 0.21 -0.08 -0.34 0.11 0.08 0.28 -0.15 3 1 -0.26 -0.02 0.47 -0.11 0.36 -0.44 0.15 -0.22 0.27 4 6 -0.06 0.05 0.00 0.00 0.00 -0.01 0.15 0.01 0.00 5 1 0.40 0.30 0.00 0.00 0.00 0.00 -0.47 0.49 0.00 6 6 0.04 -0.05 0.06 -0.06 -0.14 0.03 -0.07 -0.03 0.00 7 1 -0.10 0.12 -0.21 0.08 0.34 0.11 0.08 0.28 0.15 8 1 0.02 -0.04 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 9 1 -0.26 -0.02 -0.47 0.11 -0.36 -0.44 0.15 -0.22 -0.27 10 11 12 B A B Frequencies -- 1170.0509 1216.5379 1344.4797 Red. masses -- 1.2849 2.0103 1.0657 Frc consts -- 1.0364 1.7529 1.1350 IR Inten -- 58.9020 1.1153 18.9891 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.09 -0.01 -0.09 0.12 -0.02 0.04 -0.01 2 1 -0.02 -0.25 0.11 -0.08 -0.46 0.16 -0.20 -0.30 0.21 3 1 0.04 0.04 -0.20 0.28 -0.22 -0.08 0.31 -0.20 0.13 4 6 -0.05 0.02 0.00 0.00 0.00 -0.21 -0.01 0.03 0.00 5 1 -0.04 0.83 0.00 0.00 0.00 -0.24 -0.04 0.02 0.00 6 6 0.03 -0.03 -0.09 0.01 0.09 0.12 -0.02 0.04 0.01 7 1 -0.02 -0.25 -0.11 0.08 0.46 0.16 -0.20 -0.30 -0.21 8 1 -0.17 0.14 0.00 0.00 0.00 -0.30 0.49 -0.31 0.00 9 1 0.04 0.04 0.20 -0.28 0.22 -0.08 0.31 -0.20 -0.13 13 14 15 B A A Frequencies -- 1495.9426 1502.6688 1558.5924 Red. masses -- 2.7126 1.2331 1.1588 Frc consts -- 3.5766 1.6405 1.6586 IR Inten -- 40.0210 0.2653 14.2439 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 0.06 0.01 -0.07 0.06 -0.01 0.04 -0.02 2 1 0.04 -0.25 -0.01 0.08 0.45 0.08 -0.02 -0.07 -0.02 3 1 0.08 -0.21 0.12 -0.24 0.19 -0.34 0.10 -0.04 0.09 4 6 0.01 0.34 0.00 0.00 0.00 -0.04 0.00 0.00 0.10 5 1 -0.16 -0.58 0.00 0.00 0.00 -0.06 0.00 0.00 0.10 6 6 0.00 -0.12 -0.06 -0.01 0.07 0.06 0.01 -0.04 -0.02 7 1 0.04 -0.25 0.01 -0.08 -0.45 0.08 0.02 0.07 -0.02 8 1 -0.32 0.35 0.00 0.00 0.00 -0.36 0.00 0.00 -0.96 9 1 0.08 -0.21 -0.12 0.24 -0.19 -0.34 -0.10 0.04 0.09 16 17 18 B B A Frequencies -- 1581.1452 3054.4254 3054.8598 Red. masses -- 1.2234 1.0651 1.0643 Frc consts -- 1.8020 5.8549 5.8520 IR Inten -- 19.1891 76.0806 0.2009 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.05 -0.01 -0.05 0.00 -0.01 -0.05 0.00 2 1 -0.03 0.39 0.21 -0.21 0.02 -0.13 -0.18 0.01 -0.12 3 1 -0.11 0.10 -0.29 0.32 0.56 0.16 0.31 0.56 0.16 4 6 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 1 -0.09 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 -0.19 6 6 -0.01 -0.06 -0.05 -0.01 -0.05 0.00 0.01 0.05 0.00 7 1 -0.03 0.39 -0.21 -0.21 0.02 0.13 0.18 -0.01 -0.12 8 1 0.49 -0.36 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 9 1 -0.11 0.10 0.29 0.32 0.56 -0.16 -0.31 -0.56 0.16 19 20 21 A A B Frequencies -- 3116.6338 3157.7493 3159.5515 Red. masses -- 1.0937 1.1012 1.1012 Frc consts -- 6.2590 6.4694 6.4770 IR Inten -- 31.0509 0.1156 21.9825 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.05 -0.01 -0.03 -0.05 -0.01 -0.03 2 1 -0.08 0.01 -0.05 0.56 -0.10 0.36 0.56 -0.10 0.35 3 1 0.05 0.09 0.02 0.09 0.19 0.05 0.10 0.20 0.05 4 6 0.00 0.00 -0.09 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.97 0.00 0.00 0.08 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.05 0.01 -0.03 -0.05 -0.01 0.03 7 1 0.08 -0.01 -0.05 -0.56 0.10 0.36 0.56 -0.10 -0.35 8 1 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.01 0.00 9 1 -0.05 -0.09 0.02 -0.09 -0.19 0.05 0.10 0.20 -0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 42.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 48.46164 162.96757 195.77346 X -0.00674 0.00000 0.99998 Y 0.99998 0.00000 0.00674 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.78727 0.53148 0.44242 Rotational constants (GHZ): 37.24061 11.07424 9.21852 1 imaginary frequencies ignored. Zero-point vibrational energy 192583.1 (Joules/Mol) 46.02847 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 819.06 868.54 1211.74 1228.53 1341.70 (Kelvin) 1357.89 1463.75 1470.51 1683.44 1750.32 1934.40 2152.33 2162.00 2242.46 2274.91 4394.63 4395.26 4484.14 4543.29 4545.88 Zero-point correction= 0.073351 (Hartree/Particle) Thermal correction to Energy= 0.076873 Thermal correction to Enthalpy= 0.077818 Thermal correction to Gibbs Free Energy= 0.049511 Sum of electronic and zero-point Energies= -117.707555 Sum of electronic and thermal Energies= -117.704032 Sum of electronic and thermal Enthalpies= -117.703088 Sum of electronic and thermal Free Energies= -117.731394 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 48.239 11.661 59.575 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.136 Rotational 0.889 2.981 20.586 Vibrational 46.461 5.699 1.854 Vibration 1 0.925 1.098 0.506 Vibration 2 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.168422D-22 -22.773602 -52.438155 Total V=0 0.923549D+11 10.965460 25.248905 Vib (Bot) 0.223305D-33 -33.651101 -77.484525 Vib (Bot) 1 0.270546D+00 -0.567758 -1.307312 Vib (Bot) 2 0.246424D+00 -0.608318 -1.400703 Vib (V=0) 0.122450D+01 0.087960 0.202536 Vib (V=0) 1 0.106850D+01 0.028776 0.066258 Vib (V=0) 2 0.105743D+01 0.024250 0.055838 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107166D+08 7.030057 16.187304 Rotational 0.703790D+04 3.847443 8.859065 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000186 -0.000000036 0.000000319 2 1 -0.000000375 -0.000000138 0.000000282 3 1 0.000000086 -0.000000007 0.000000352 4 6 0.000000000 -0.000000300 0.000000000 5 1 0.000000000 0.000000024 0.000000000 6 6 0.000000186 -0.000000036 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93,0.01532732,0.00184041,0.00286876,0.05272903,0.05466698,-0.00082901, 0.01041595,0.00558688,0.00172989,-0.00249617,0.00148281,-0.00190878,0. 00066049,-0.00005413,-0.01479217,0.00531921,0.00225159,-0.00009496,-0. 00020495,-0.00141066,0.10483895,0.02376659,-0.10130738,0.01973274,0.00 588379,-0.00960118,0.01056271,0.00146807,-0.00013102,-0.11923937,-0.04 481296,0.10318308\\0.00000019,0.00000004,-0.00000032,0.00000038,0.0000 0014,-0.00000028,-0.00000009,0.,-0.00000035,0.,0.00000030,0.,0.,-0.000 00002,0.,-0.00000019,0.00000004,0.00000032,-0.00000038,0.00000014,0.00 000028,0.,-0.00000064,0.,0.00000009,0.,0.00000035\\\@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 5 minutes 47.5 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 26 16:59:39 2015.