Entering Gaussian System, Link 0=g09 Input=/home/vvv900/Amber/Tutorials/Reaction-1/preopt-ts.com Output=/home/vvv900/Amber/Tutorials/Reaction-1/preopt-ts.log Initial command: /home/vvv900/gaussian/g09d01/g09/l1.exe "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-11074.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= 11077. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 26-Feb-2015 ****************************************** ---------------------------------- # opt=(calcall,tight,ts) rhf/3-21g ---------------------------------- 1/5=1,7=10,10=4,18=20,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 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; 7/10=1,25=1/1,2,3,16; 1/5=1,7=10,10=4,18=20/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=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; 10/13=10,15=4/2; 11/6=3,8=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=4,18=20/3(-9); 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 1.0142 -0.29709 -0.02718 H 1.07028 -1.16773 0.60445 H 2.01979 -0.06815 -0.37677 C 0.0886 0.68217 0.06777 H 0.20822 1.74378 0.02805 C -1.08613 -0.24062 -0.01268 H -1.45011 -0.32884 -1.02715 H -0.05979 -0.84776 -0.10612 H -1.88838 -0.19802 0.71009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0771 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.089 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3508 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.2095 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0691 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.496 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0814 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.1961 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.0807 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.0667 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 125.4822 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 73.5299 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.1928 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 153.4742 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 74.1093 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 129.8365 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 94.9978 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 134.2991 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 111.4119 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 69.1152 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 121.511 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 100.0275 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 112.3819 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 135.1743 calculate D2E/DX2 analytically ! ! A16 A(1,8,6) 121.7168 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 135.6097 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -54.0045 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -13.1919 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 157.1939 calculate D2E/DX2 analytically ! ! D5 D(8,1,4,5) -168.788 calculate D2E/DX2 analytically ! ! D6 D(8,1,4,6) 1.5978 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,6) 133.1798 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,6) -129.2456 calculate D2E/DX2 analytically ! ! D9 D(4,1,8,6) -2.3407 calculate D2E/DX2 analytically ! ! D10 D(1,4,6,7) -94.5613 calculate D2E/DX2 analytically ! ! D11 D(1,4,6,8) -1.6633 calculate D2E/DX2 analytically ! ! D12 D(1,4,6,9) 129.3712 calculate D2E/DX2 analytically ! ! D13 D(5,4,6,7) 75.1162 calculate D2E/DX2 analytically ! ! D14 D(5,4,6,8) 168.0143 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,9) -60.9513 calculate D2E/DX2 analytically ! ! D16 D(4,6,8,1) 2.1756 calculate D2E/DX2 analytically ! ! D17 D(7,6,8,1) 111.4041 calculate D2E/DX2 analytically ! ! D18 D(9,6,8,1) -112.0081 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 53 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 1.014201 -0.297090 -0.027175 2 1 0 1.070279 -1.167730 0.604448 3 1 0 2.019792 -0.068148 -0.376768 4 6 0 0.088598 0.682167 0.067766 5 1 0 0.208220 1.743775 0.028051 6 6 0 -1.086134 -0.240624 -0.012683 7 1 0 -1.450112 -0.328841 -1.027150 8 1 0 -0.059787 -0.847759 -0.106116 9 1 0 -1.888384 -0.198017 0.710085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077082 0.000000 3 H 1.088964 1.753123 0.000000 4 C 1.350814 2.161908 2.118984 0.000000 5 H 2.194945 3.090670 2.593981 1.069064 0.000000 6 C 2.101144 2.427034 3.131945 1.495998 2.369568 7 H 2.659661 3.117406 3.539942 2.142103 2.856440 8 H 1.209512 1.372710 2.237341 1.546909 2.608808 9 H 2.996392 3.115315 4.058566 2.257378 2.937937 6 7 8 9 6 C 0.000000 7 H 1.081391 0.000000 8 H 1.196132 1.746592 0.000000 9 H 1.080654 1.796436 2.105259 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 -1.014201 -0.297090 0.027175 2 1 0 -1.070279 -1.167730 -0.604448 3 1 0 -2.019792 -0.068148 0.376768 4 6 0 -0.088598 0.682167 -0.067766 5 1 0 -0.208220 1.743775 -0.028051 6 6 0 1.086134 -0.240624 0.012683 7 1 0 1.450112 -0.328841 1.027150 8 1 0 0.059787 -0.847759 0.106116 9 1 0 1.888384 -0.198017 -0.710085 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1555762 12.7076527 10.0537470 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 74.4967967785 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 5.90D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1141309. 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(RHF) = -116.204007291 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 1.9972 Range of M.O.s used for correlation: 1 39 NBasis= 39 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 39 NOA= 12 NOB= 12 NVA= 27 NVB= 27 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=1122332. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.08D-14 3.33D-08 XBig12= 1.25D+01 1.80D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.08D-14 3.33D-08 XBig12= 7.29D-01 2.54D-01. 3 vectors produced by pass 2 Test12= 1.08D-14 3.33D-08 XBig12= 7.77D-02 1.46D-01. 3 vectors produced by pass 3 Test12= 1.08D-14 3.33D-08 XBig12= 3.17D-03 2.38D-02. 3 vectors produced by pass 4 Test12= 1.08D-14 3.33D-08 XBig12= 6.52D-05 1.81D-03. 3 vectors produced by pass 5 Test12= 1.08D-14 3.33D-08 XBig12= 1.25D-06 2.88D-04. 3 vectors produced by pass 6 Test12= 1.08D-14 3.33D-08 XBig12= 1.43D-08 3.03D-05. 3 vectors produced by pass 7 Test12= 1.08D-14 3.33D-08 XBig12= 1.43D-10 3.03D-06. 3 vectors produced by pass 8 Test12= 1.08D-14 3.33D-08 XBig12= 1.45D-12 3.05D-07. 1 vectors produced by pass 9 Test12= 1.08D-14 3.33D-08 XBig12= 1.16D-14 2.79D-08. InvSVY: IOpt=1 It= 1 EMax= 5.12D-16 Solved reduced A of dimension 28 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 780 ScalPx= 2.03D+00 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=1122539. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 30. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 1.08D-15 3.33D-09 XBig12= 6.38D-02 1.02D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.08D-15 3.33D-09 XBig12= 2.40D-03 1.69D-02. 24 vectors produced by pass 2 Test12= 1.08D-15 3.33D-09 XBig12= 2.58D-05 1.22D-03. 24 vectors produced by pass 3 Test12= 1.08D-15 3.33D-09 XBig12= 1.08D-07 6.17D-05. 24 vectors produced by pass 4 Test12= 1.08D-15 3.33D-09 XBig12= 5.95D-10 4.79D-06. 24 vectors produced by pass 5 Test12= 1.08D-15 3.33D-09 XBig12= 2.63D-12 2.69D-07. 10 vectors produced by pass 6 Test12= 1.08D-15 3.33D-09 XBig12= 8.28D-15 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 154 with 24 vectors. Isotropic polarizability for W= 0.000000 30.15 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.20250 -11.17074 -11.14080 -1.15813 -0.88966 Alpha occ. eigenvalues -- -0.79951 -0.68910 -0.60248 -0.57124 -0.49642 Alpha occ. eigenvalues -- -0.41875 -0.32705 Alpha virt. eigenvalues -- 0.12538 0.28582 0.31868 0.34056 0.35491 Alpha virt. eigenvalues -- 0.37931 0.39428 0.44903 0.57911 0.91276 Alpha virt. eigenvalues -- 0.95586 0.99449 1.00400 1.03022 1.07475 Alpha virt. eigenvalues -- 1.11525 1.16779 1.22867 1.32097 1.35777 Alpha virt. eigenvalues -- 1.37227 1.38424 1.39871 1.60576 1.76824 Alpha virt. eigenvalues -- 2.04425 2.22756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.819223 0.446186 0.348468 0.453163 -0.032714 -0.386594 2 H 0.446186 0.454119 -0.033772 -0.042268 -0.000691 -0.048273 3 H 0.348468 -0.033772 0.495562 -0.045148 0.001896 0.015193 4 C 0.453163 -0.042268 -0.045148 5.549733 0.378064 0.240767 5 H -0.032714 -0.000691 0.001896 0.378064 0.417912 -0.011658 6 C -0.386594 -0.048273 0.015193 0.240767 -0.011658 5.690973 7 H -0.005467 0.001603 -0.000387 -0.049981 -0.001358 0.392774 8 H -0.038552 -0.069090 0.017559 -0.231418 0.011308 0.377005 9 H 0.011094 0.000660 -0.000187 -0.040339 -0.000192 0.363415 7 8 9 1 C -0.005467 -0.038552 0.011094 2 H 0.001603 -0.069090 0.000660 3 H -0.000387 0.017559 -0.000187 4 C -0.049981 -0.231418 -0.040339 5 H -0.001358 0.011308 -0.000192 6 C 0.392774 0.377005 0.363415 7 H 0.492810 -0.040667 -0.024137 8 H -0.040667 0.662971 -0.000616 9 H -0.024137 -0.000616 0.505406 Mulliken charges: 1 1 C -0.614806 2 H 0.291527 3 H 0.200817 4 C -0.212574 5 H 0.237433 6 C -0.633603 7 H 0.234810 8 H 0.311500 9 H 0.184897 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.122463 4 C 0.024859 6 C 0.097603 APT charges: 1 1 C -0.140117 2 H 0.052722 3 H -0.003873 4 C 0.034883 5 H 0.050359 6 C -0.215868 7 H 0.007625 8 H 0.223821 9 H -0.009553 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.091267 4 C 0.085242 6 C 0.006025 Electronic spatial extent (au): = 172.0996 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5126 Y= 0.3193 Z= -0.0614 Tot= 0.6070 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9908 YY= -19.4620 ZZ= -21.5059 XY= 0.8416 XZ= 0.0900 YZ= 0.5181 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3379 YY= 1.1909 ZZ= -0.8530 XY= 0.8416 XZ= 0.0900 YZ= 0.5181 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9120 YYY= 3.4055 ZZZ= 0.3344 XYY= -2.5456 XXY= -0.6775 XXZ= 0.2232 XZZ= 1.3629 YZZ= -0.5827 YYZ= -0.9755 XYZ= -1.2117 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -138.9842 YYYY= -55.2432 ZZZZ= -30.6973 XXXY= 0.3534 XXXZ= -2.4927 YYYX= 2.2251 YYYZ= 1.6036 ZZZX= 1.0519 ZZZY= 0.5423 XXYY= -34.9740 XXZZ= -27.8453 YYZZ= -15.6606 XXYZ= 0.7391 YYXZ= 0.9311 ZZXY= 0.3278 N-N= 7.449679677851D+01 E-N=-4.189969434412D+02 KE= 1.165281036780D+02 Exact polarizability: 42.589 2.068 29.532 -2.741 -0.003 18.340 Approx polarizability: 36.758 2.669 27.886 -3.131 -0.574 16.136 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 0.162810674 0.083476193 0.011964851 2 1 -0.000001158 -0.000001295 0.000000700 3 1 -0.000001169 -0.000000918 -0.000000014 4 6 -0.000005198 -0.000000477 0.000001503 5 1 0.000000072 -0.000000256 -0.000000352 6 6 -0.029432686 0.017413642 0.002677021 7 1 -0.000000636 0.000000066 0.000000284 8 1 -0.133370069 -0.100886812 -0.014644687 9 1 0.000000170 -0.000000144 0.000000694 ------------------------------------------------------------------- Cartesian Forces: Max 0.162810674 RMS 0.048295243 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.148686395 RMS 0.025380556 Search for a saddle point. Step number 1 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05100 0.01238 0.02045 0.02607 0.03825 Eigenvalues --- 0.05111 0.05410 0.06828 0.08889 0.10077 Eigenvalues --- 0.10919 0.12065 0.15246 0.23793 0.30742 Eigenvalues --- 0.35503 0.37378 0.37996 0.38197 0.40609 Eigenvalues --- 0.51798 Eigenvectors required to have negative eigenvalues: R4 R8 D2 D1 D7 1 0.41947 -0.40849 0.36352 0.28104 0.27663 D10 A5 D4 A13 D12 1 -0.23893 0.21462 0.19332 0.18457 -0.18381 RFO step: Lambda0=4.236902234D-02 Lambda=-8.39167852D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.515 Iteration 1 RMS(Cart)= 0.06408377 RMS(Int)= 0.00499024 Iteration 2 RMS(Cart)= 0.00387193 RMS(Int)= 0.00227388 Iteration 3 RMS(Cart)= 0.00001380 RMS(Int)= 0.00227383 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00227383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03539 0.00000 0.00000 0.00562 0.00562 2.04101 R2 2.05784 0.00000 0.00000 -0.00536 -0.00536 2.05249 R3 2.55267 0.01321 0.00000 0.03916 0.03741 2.59008 R4 2.28565 0.14869 0.00000 0.08824 0.08954 2.37519 R5 2.02024 0.00000 0.00000 0.00237 0.00237 2.02261 R6 2.82703 0.03332 0.00000 -0.03066 -0.03176 2.79526 R7 2.04353 0.00000 0.00000 -0.00180 -0.00180 2.04174 R8 2.26036 0.01277 0.00000 0.15188 0.15375 2.41411 R9 2.04214 0.00000 0.00000 0.00154 0.00154 2.04368 A1 1.88612 -0.00265 0.00000 0.01865 0.02220 1.90832 A2 2.19008 -0.00498 0.00000 -0.07226 -0.07660 2.11348 A3 1.28334 0.00581 0.00000 0.05763 0.06782 1.35116 A4 2.09776 0.00906 0.00000 0.01930 0.01738 2.11514 A5 2.67863 0.00451 0.00000 -0.10212 -0.10236 2.57627 A6 1.29345 -0.01457 0.00000 0.02614 0.02770 1.32116 A7 2.26607 -0.01781 0.00000 -0.01151 -0.01060 2.25548 A8 1.65802 0.03583 0.00000 0.04556 0.04301 1.70104 A9 2.34396 -0.01755 0.00000 -0.03837 -0.03688 2.30708 A10 1.94450 0.00023 0.00000 0.00404 0.00567 1.95017 A11 1.20629 0.01612 0.00000 0.03917 0.03781 1.24410 A12 2.12077 -0.00661 0.00000 -0.00642 -0.00955 2.11122 A13 1.74581 -0.00394 0.00000 -0.11061 -0.11016 1.63565 A14 1.96143 0.00177 0.00000 0.00746 0.00852 1.96995 A15 2.35924 -0.00372 0.00000 0.07121 0.07158 2.43081 A16 2.12436 -0.03745 0.00000 -0.11120 -0.10889 2.01547 D1 2.36684 0.00157 0.00000 -0.14041 -0.13813 2.22871 D2 -0.94256 0.00371 0.00000 -0.16697 -0.16418 -1.10674 D3 -0.23024 -0.00123 0.00000 -0.06795 -0.06826 -0.29850 D4 2.74355 0.00091 0.00000 -0.09450 -0.09431 2.64924 D5 -2.94591 -0.00108 0.00000 0.03298 0.03282 -2.91309 D6 0.02789 0.00105 0.00000 0.00642 0.00676 0.03465 D7 2.32443 -0.00073 0.00000 -0.15368 -0.15046 2.17397 D8 -2.25576 0.00471 0.00000 0.00556 0.00271 -2.25306 D9 -0.04085 -0.00072 0.00000 -0.00325 -0.00322 -0.04407 D10 -1.65041 -0.00399 0.00000 0.10659 0.10619 -1.54422 D11 -0.02903 -0.00252 0.00000 -0.00564 -0.00585 -0.03488 D12 2.25795 0.00068 0.00000 0.09656 0.09607 2.35403 D13 1.31103 -0.00129 0.00000 0.08310 0.08358 1.39460 D14 2.93240 0.00019 0.00000 -0.02912 -0.02847 2.90394 D15 -1.06380 0.00339 0.00000 0.07308 0.07346 -0.99034 D16 0.03797 0.00002 0.00000 0.00373 0.00381 0.04178 D17 1.94437 0.00249 0.00000 0.04806 0.04705 1.99142 D18 -1.95491 -0.00549 0.00000 -0.02604 -0.02863 -1.98354 Item Value Threshold Converged? Maximum Force 0.148686 0.000015 NO RMS Force 0.025381 0.000010 NO Maximum Displacement 0.160090 0.000060 NO RMS Displacement 0.063931 0.000040 NO Predicted change in Energy=-1.714901D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.033640 -0.310545 -0.040459 2 1 0 1.134810 -1.107366 0.681593 3 1 0 2.008133 -0.080810 -0.461484 4 6 0 0.076954 0.659982 0.105828 5 1 0 0.185420 1.724715 0.093357 6 6 0 -1.107306 -0.219230 -0.006047 7 1 0 -1.421680 -0.338311 -1.032858 8 1 0 -0.055078 -0.927343 -0.158960 9 1 0 -1.938221 -0.123359 0.679488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080055 0.000000 3 H 1.086130 1.767240 0.000000 4 C 1.370609 2.138710 2.144777 0.000000 5 H 2.208997 3.044347 2.624891 1.070317 0.000000 6 C 2.143168 2.507732 3.151594 1.479189 2.336652 7 H 2.648437 3.172763 3.486602 2.130516 2.847316 8 H 1.256897 1.467914 2.250551 1.614665 2.674867 9 H 3.063547 3.226731 4.108204 2.236882 2.875549 6 7 8 9 6 C 0.000000 7 H 1.080441 0.000000 8 H 1.277493 1.725762 0.000000 9 H 1.081467 1.801430 2.212603 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 -1.045586 -0.277724 0.024738 2 1 0 -1.166216 -1.029617 -0.741176 3 1 0 -2.015376 -0.041954 0.453221 4 6 0 -0.058892 0.669586 -0.062482 5 1 0 -0.135008 1.734803 0.008918 6 6 0 1.097325 -0.250465 0.005832 7 1 0 1.401209 -0.436142 1.025896 8 1 0 0.023073 -0.933326 0.113864 9 1 0 1.935239 -0.142148 -0.669252 --------------------------------------------------------------------- Rotational constants (GHZ): 34.6777634 12.2730401 9.8918688 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 73.8176565518 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 6.76D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-11077.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999690 -0.021174 0.001372 0.013005 Ang= -2.85 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1141309. 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(RHF) = -116.221698902 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 1.9987 Range of M.O.s used for correlation: 1 39 NBasis= 39 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 39 NOA= 12 NOB= 12 NVA= 27 NVB= 27 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=1122332. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.08D-14 3.33D-08 XBig12= 1.32D+01 1.94D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.08D-14 3.33D-08 XBig12= 8.33D-01 3.14D-01. 3 vectors produced by pass 2 Test12= 1.08D-14 3.33D-08 XBig12= 9.98D-02 1.76D-01. 3 vectors produced by pass 3 Test12= 1.08D-14 3.33D-08 XBig12= 5.16D-03 3.04D-02. 3 vectors produced by pass 4 Test12= 1.08D-14 3.33D-08 XBig12= 1.08D-04 2.07D-03. 3 vectors produced by pass 5 Test12= 1.08D-14 3.33D-08 XBig12= 1.68D-06 3.42D-04. 3 vectors produced by pass 6 Test12= 1.08D-14 3.33D-08 XBig12= 1.79D-08 2.66D-05. 3 vectors produced by pass 7 Test12= 1.08D-14 3.33D-08 XBig12= 1.91D-10 3.59D-06. 3 vectors produced by pass 8 Test12= 1.08D-14 3.33D-08 XBig12= 2.52D-12 3.54D-07. 1 vectors produced by pass 9 Test12= 1.08D-14 3.33D-08 XBig12= 2.30D-14 3.32D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 28 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 780 ScalPx= 1.92D+00 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=1122539. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 30. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 1.08D-15 3.33D-09 XBig12= 6.02D-02 1.17D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.08D-15 3.33D-09 XBig12= 2.08D-03 1.24D-02. 24 vectors produced by pass 2 Test12= 1.08D-15 3.33D-09 XBig12= 2.22D-05 9.23D-04. 24 vectors produced by pass 3 Test12= 1.08D-15 3.33D-09 XBig12= 1.20D-07 6.28D-05. 24 vectors produced by pass 4 Test12= 1.08D-15 3.33D-09 XBig12= 5.13D-10 4.34D-06. 24 vectors produced by pass 5 Test12= 1.08D-15 3.33D-09 XBig12= 2.33D-12 2.45D-07. 7 vectors produced by pass 6 Test12= 1.08D-15 3.33D-09 XBig12= 7.47D-15 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 151 with 24 vectors. Isotropic polarizability for W= 0.000000 30.70 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 0.105844354 0.059395610 0.009978769 2 1 -0.001873619 0.000008340 -0.000686319 3 1 0.000227444 0.000159057 0.000503067 4 6 -0.002976966 -0.001646801 -0.006043022 5 1 -0.000402359 0.000087083 0.003005814 6 6 -0.013467612 0.017023500 0.007695548 7 1 0.000455903 -0.000731318 -0.000123542 8 1 -0.086457584 -0.073352724 -0.012557670 9 1 -0.001349560 -0.000942746 -0.001772646 ------------------------------------------------------------------- Cartesian Forces: Max 0.105844354 RMS 0.032456403 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.098759646 RMS 0.016751636 Search for a saddle point. Step number 2 out of a maximum of 53 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 --- -0.10220 0.01269 0.02149 0.03104 0.03864 Eigenvalues --- 0.04885 0.05078 0.06464 0.08671 0.09750 Eigenvalues --- 0.10292 0.11199 0.14252 0.23271 0.29381 Eigenvalues --- 0.36087 0.37318 0.37782 0.38323 0.40321 Eigenvalues --- 0.46667 Eigenvectors required to have negative eigenvalues: R8 R4 D2 D10 D1 1 -0.51838 0.50527 0.28453 -0.23455 0.21343 D7 A5 D13 A13 D12 1 0.19316 0.17004 -0.16498 0.14900 -0.14826 RFO step: Lambda0=1.980232092D-02 Lambda=-4.66522225D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.603 Iteration 1 RMS(Cart)= 0.05414252 RMS(Int)= 0.00318258 Iteration 2 RMS(Cart)= 0.00303253 RMS(Int)= 0.00121302 Iteration 3 RMS(Cart)= 0.00000628 RMS(Int)= 0.00121300 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00121300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04101 -0.00064 0.00000 0.00268 0.00268 2.04369 R2 2.05249 0.00004 0.00000 -0.00443 -0.00443 2.04805 R3 2.59008 0.00874 0.00000 0.03793 0.03639 2.62646 R4 2.37519 0.09876 0.00000 0.09662 0.09847 2.47366 R5 2.02261 0.00001 0.00000 0.00287 0.00287 2.02548 R6 2.79526 0.01720 0.00000 -0.05006 -0.05186 2.74340 R7 2.04174 0.00007 0.00000 -0.00250 -0.00250 2.03923 R8 2.41411 0.01013 0.00000 0.18616 0.18785 2.60196 R9 2.04368 -0.00017 0.00000 0.00120 0.00120 2.04488 A1 1.90832 -0.00066 0.00000 0.01775 0.01836 1.92668 A2 2.11348 -0.00313 0.00000 -0.05663 -0.05825 2.05523 A3 1.35116 0.00232 0.00000 0.03503 0.03857 1.38973 A4 2.11514 0.00536 0.00000 0.01197 0.01178 2.12692 A5 2.57627 0.00374 0.00000 -0.06120 -0.06165 2.51462 A6 1.32116 -0.00981 0.00000 0.02643 0.02786 1.34901 A7 2.25548 -0.01070 0.00000 -0.01755 -0.01625 2.23923 A8 1.70104 0.02247 0.00000 0.05660 0.05391 1.75495 A9 2.30708 -0.01115 0.00000 -0.03856 -0.03712 2.26996 A10 1.95017 0.00071 0.00000 0.02165 0.02238 1.97255 A11 1.24410 0.01256 0.00000 0.03441 0.03267 1.27677 A12 2.11122 -0.00468 0.00000 -0.00672 -0.00837 2.10285 A13 1.63565 -0.00371 0.00000 -0.09493 -0.09434 1.54131 A14 1.96995 0.00092 0.00000 0.00351 0.00407 1.97403 A15 2.43081 -0.00289 0.00000 0.04996 0.05025 2.48107 A16 2.01547 -0.02530 0.00000 -0.11743 -0.11444 1.90103 D1 2.22871 0.00122 0.00000 -0.09438 -0.09340 2.13531 D2 -1.10674 0.00385 0.00000 -0.09483 -0.09347 -1.20021 D3 -0.29850 -0.00155 0.00000 -0.04896 -0.04892 -0.34742 D4 2.64924 0.00108 0.00000 -0.04941 -0.04899 2.60025 D5 -2.91309 -0.00170 0.00000 0.00307 0.00259 -2.91050 D6 0.03465 0.00093 0.00000 0.00262 0.00252 0.03717 D7 2.17397 -0.00065 0.00000 -0.09022 -0.08929 2.08468 D8 -2.25306 0.00261 0.00000 -0.01565 -0.01597 -2.26902 D9 -0.04407 -0.00061 0.00000 0.00365 0.00334 -0.04073 D10 -1.54422 -0.00281 0.00000 0.10011 0.10023 -1.44398 D11 -0.03488 -0.00201 0.00000 -0.00119 -0.00114 -0.03602 D12 2.35403 0.00040 0.00000 0.07430 0.07409 2.42812 D13 1.39460 0.00023 0.00000 0.10388 0.10410 1.49870 D14 2.90394 0.00103 0.00000 0.00258 0.00273 2.90667 D15 -0.99034 0.00344 0.00000 0.07807 0.07796 -0.91238 D16 0.04178 0.00018 0.00000 -0.00231 -0.00203 0.03975 D17 1.99142 0.00138 0.00000 0.05053 0.05001 2.04143 D18 -1.98354 -0.00620 0.00000 -0.04023 -0.04156 -2.02510 Item Value Threshold Converged? Maximum Force 0.098760 0.000015 NO RMS Force 0.016752 0.000010 NO Maximum Displacement 0.164182 0.000060 NO RMS Displacement 0.053666 0.000040 NO Predicted change in Energy=-1.300157D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.054977 -0.319803 -0.052594 2 1 0 1.184167 -1.064057 0.721347 3 1 0 2.009359 -0.074749 -0.503914 4 6 0 0.061615 0.635479 0.127391 5 1 0 0.161931 1.702414 0.147871 6 6 0 -1.126409 -0.188957 -0.000940 7 1 0 -1.412363 -0.360182 -1.027295 8 1 0 -0.043777 -1.014224 -0.207572 9 1 0 -1.972828 -0.038188 0.656166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081475 0.000000 3 H 1.083784 1.777903 0.000000 4 C 1.389865 2.121633 2.167182 0.000000 5 H 2.219703 3.004531 2.645019 1.071837 0.000000 6 C 2.185917 2.574152 3.177903 1.451745 2.293306 7 H 2.653194 3.208606 3.473267 2.120672 2.848459 8 H 1.309007 1.540527 2.277236 1.686661 2.747504 9 H 3.122379 3.320131 4.147883 2.207349 2.800938 6 7 8 9 6 C 0.000000 7 H 1.079116 0.000000 8 H 1.376900 1.724164 0.000000 9 H 1.082102 1.803286 2.328073 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 -1.078060 -0.256437 0.021533 2 1 0 -1.241650 -0.904195 -0.828900 3 1 0 -2.021699 -0.004133 0.491081 4 6 0 -0.027650 0.651004 -0.048587 5 1 0 -0.064246 1.718072 0.045534 6 6 0 1.107716 -0.252562 -0.002999 7 1 0 1.370381 -0.549858 1.000552 8 1 0 -0.024416 -1.028453 0.107115 9 1 0 1.969595 -0.083462 -0.635069 --------------------------------------------------------------------- Rotational constants (GHZ): 35.5989550 11.8762586 9.7252849 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 73.2693546948 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 7.56D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-11077.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999690 -0.021690 0.000560 0.012198 Ang= -2.85 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1141295. 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(RHF) = -116.235297553 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0000 Range of M.O.s used for correlation: 1 39 NBasis= 39 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 39 NOA= 12 NOB= 12 NVA= 27 NVB= 27 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=1122313. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.08D-14 3.33D-08 XBig12= 1.41D+01 2.05D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.08D-14 3.33D-08 XBig12= 9.51D-01 3.62D-01. 3 vectors produced by pass 2 Test12= 1.08D-14 3.33D-08 XBig12= 1.03D-01 1.74D-01. 3 vectors produced by pass 3 Test12= 1.08D-14 3.33D-08 XBig12= 5.57D-03 3.01D-02. 3 vectors produced by pass 4 Test12= 1.08D-14 3.33D-08 XBig12= 1.32D-04 2.72D-03. 3 vectors produced by pass 5 Test12= 1.08D-14 3.33D-08 XBig12= 1.91D-06 5.71D-04. 3 vectors produced by pass 6 Test12= 1.08D-14 3.33D-08 XBig12= 1.83D-08 3.21D-05. 3 vectors produced by pass 7 Test12= 1.08D-14 3.33D-08 XBig12= 1.63D-10 3.21D-06. 3 vectors produced by pass 8 Test12= 1.08D-14 3.33D-08 XBig12= 1.65D-12 5.08D-07. 2 vectors produced by pass 9 Test12= 1.08D-14 3.33D-08 XBig12= 1.48D-14 3.68D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 29 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 780 ScalPx= 1.95D+00 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=1122520. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 30. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 1.08D-15 3.33D-09 XBig12= 5.62D-02 1.26D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.08D-15 3.33D-09 XBig12= 1.72D-03 1.28D-02. 24 vectors produced by pass 2 Test12= 1.08D-15 3.33D-09 XBig12= 2.56D-05 1.08D-03. 24 vectors produced by pass 3 Test12= 1.08D-15 3.33D-09 XBig12= 1.34D-07 8.08D-05. 24 vectors produced by pass 4 Test12= 1.08D-15 3.33D-09 XBig12= 5.64D-10 5.11D-06. 24 vectors produced by pass 5 Test12= 1.08D-15 3.33D-09 XBig12= 2.04D-12 2.94D-07. 8 vectors produced by pass 6 Test12= 1.08D-15 3.33D-09 XBig12= 6.43D-15 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 1.55D-15 Solved reduced A of dimension 152 with 24 vectors. Isotropic polarizability for W= 0.000000 31.19 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 0.056026415 0.034145158 0.006463799 2 1 -0.000945640 0.001055883 0.000277867 3 1 -0.000120458 -0.000349647 -0.000609685 4 6 -0.002921890 -0.002028030 -0.010426968 5 1 -0.000447921 -0.000105087 0.007309062 6 6 -0.008507922 0.017287834 0.010994643 7 1 0.001755515 -0.003783237 0.000162064 8 1 -0.042249132 -0.046180928 -0.010646909 9 1 -0.002588968 -0.000041947 -0.003523874 ------------------------------------------------------------------- Cartesian Forces: Max 0.056026415 RMS 0.018342357 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.053921899 RMS 0.009305223 Search for a saddle point. Step number 3 out of a maximum of 53 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 --- -0.13715 0.01289 0.02179 0.03253 0.03840 Eigenvalues --- 0.04656 0.05022 0.06262 0.08612 0.09477 Eigenvalues --- 0.09588 0.11401 0.12367 0.22666 0.31768 Eigenvalues --- 0.36620 0.37312 0.37747 0.38610 0.39924 Eigenvalues --- 0.42476 Eigenvectors required to have negative eigenvalues: R8 R4 D2 D10 D1 1 -0.54757 0.52982 0.24768 -0.23196 0.18575 D13 R6 D7 A5 R3 1 -0.17125 0.15709 0.15699 0.15324 -0.14786 RFO step: Lambda0=3.606091082D-03 Lambda=-2.32689996D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.797 Iteration 1 RMS(Cart)= 0.05006969 RMS(Int)= 0.00247022 Iteration 2 RMS(Cart)= 0.00255818 RMS(Int)= 0.00099764 Iteration 3 RMS(Cart)= 0.00000398 RMS(Int)= 0.00099763 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04369 -0.00064 0.00000 -0.00152 -0.00152 2.04218 R2 2.04805 0.00007 0.00000 -0.00331 -0.00331 2.04474 R3 2.62646 0.00552 0.00000 0.02206 0.02031 2.64677 R4 2.47366 0.05392 0.00000 0.16550 0.16720 2.64087 R5 2.02548 -0.00001 0.00000 0.00259 0.00259 2.02807 R6 2.74340 0.00706 0.00000 -0.04702 -0.04878 2.69462 R7 2.03923 -0.00002 0.00000 -0.00159 -0.00159 2.03764 R8 2.60196 0.01083 0.00000 0.16118 0.16295 2.76491 R9 2.04488 -0.00012 0.00000 -0.00074 -0.00074 2.04414 A1 1.92668 0.00004 0.00000 0.01653 0.01656 1.94324 A2 2.05523 -0.00197 0.00000 -0.03357 -0.03340 2.02183 A3 1.38973 0.00105 0.00000 0.00207 0.00262 1.39235 A4 2.12692 0.00278 0.00000 0.00749 0.00736 2.13428 A5 2.51462 0.00162 0.00000 -0.02508 -0.02496 2.48966 A6 1.34901 -0.00494 0.00000 0.01583 0.01595 1.36497 A7 2.23923 -0.00559 0.00000 -0.01909 -0.01821 2.22102 A8 1.75495 0.01230 0.00000 0.06474 0.06191 1.81686 A9 2.26996 -0.00620 0.00000 -0.03636 -0.03562 2.23434 A10 1.97255 0.00138 0.00000 0.02759 0.02771 2.00026 A11 1.27677 0.00715 0.00000 0.03840 0.03732 1.31409 A12 2.10285 -0.00225 0.00000 0.00587 0.00454 2.10739 A13 1.54131 -0.00396 0.00000 -0.08927 -0.08917 1.45214 A14 1.97403 0.00017 0.00000 -0.00263 -0.00288 1.97115 A15 2.48107 -0.00092 0.00000 0.02619 0.02524 2.50630 A16 1.90103 -0.01455 0.00000 -0.11853 -0.11478 1.78624 D1 2.13531 -0.00066 0.00000 -0.07450 -0.07434 2.06097 D2 -1.20021 0.00160 0.00000 -0.03023 -0.02984 -1.23004 D3 -0.34742 -0.00202 0.00000 -0.06374 -0.06394 -0.41136 D4 2.60025 0.00024 0.00000 -0.01947 -0.01944 2.58081 D5 -2.91050 -0.00170 0.00000 -0.04783 -0.04834 -2.95884 D6 0.03717 0.00056 0.00000 -0.00355 -0.00384 0.03333 D7 2.08468 -0.00104 0.00000 -0.03355 -0.03388 2.05079 D8 -2.26902 0.00103 0.00000 -0.01005 -0.01019 -2.27921 D9 -0.04073 -0.00025 0.00000 0.00926 0.00848 -0.03225 D10 -1.44398 0.00058 0.00000 0.09815 0.09864 -1.34535 D11 -0.03602 -0.00106 0.00000 0.00355 0.00380 -0.03222 D12 2.42812 0.00131 0.00000 0.05770 0.05823 2.48635 D13 1.49870 0.00306 0.00000 0.14672 0.14657 1.64527 D14 2.90667 0.00142 0.00000 0.05212 0.05173 2.95840 D15 -0.91238 0.00379 0.00000 0.10627 0.10616 -0.80622 D16 0.03975 0.00010 0.00000 -0.00834 -0.00769 0.03206 D17 2.04143 0.00171 0.00000 0.04524 0.04487 2.08630 D18 -2.02510 -0.00512 0.00000 -0.07716 -0.07769 -2.10279 Item Value Threshold Converged? Maximum Force 0.053922 0.000015 NO RMS Force 0.009305 0.000010 NO Maximum Displacement 0.175908 0.000060 NO RMS Displacement 0.049711 0.000040 NO Predicted change in Energy=-1.106859D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.081093 -0.316568 -0.062571 2 1 0 1.220502 -1.035828 0.731837 3 1 0 2.023714 -0.049588 -0.521898 4 6 0 0.052635 0.614442 0.130329 5 1 0 0.146882 1.681103 0.201950 6 6 0 -1.140985 -0.155175 0.002883 7 1 0 -1.411672 -0.399163 -1.011945 8 1 0 -0.057218 -1.107310 -0.241305 9 1 0 -1.998277 0.045821 0.631177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080673 0.000000 3 H 1.082032 1.785965 0.000000 4 C 1.400612 2.109293 2.179790 0.000000 5 H 2.221129 2.969033 2.653629 1.073209 0.000000 6 C 2.228893 2.623652 3.209651 1.425932 2.251699 7 H 2.668710 3.220941 3.487725 2.115746 2.868822 8 H 1.397488 1.607695 2.351124 1.764826 2.830792 9 H 3.177284 3.397152 4.185104 2.186417 2.731317 6 7 8 9 6 C 0.000000 7 H 1.078275 0.000000 8 H 1.463127 1.711696 0.000000 9 H 1.081713 1.800546 2.420464 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 -1.108059 -0.237770 0.018086 2 1 0 -1.288549 -0.819081 -0.874861 3 1 0 -2.035153 0.031179 0.506917 4 6 0 -0.008560 0.628587 -0.029282 5 1 0 -0.020038 1.698224 0.057456 6 6 0 1.120641 -0.241960 -0.010984 7 1 0 1.354916 -0.653125 0.957900 8 1 0 -0.036467 -1.132399 0.083683 9 1 0 2.001158 -0.017939 -0.598017 --------------------------------------------------------------------- Rotational constants (GHZ): 36.7548137 11.5173604 9.5440357 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 72.8161366434 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 8.26D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-11077.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999802 -0.018701 0.000307 0.006812 Ang= -2.28 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1141267. 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(RHF) = -116.246862760 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0010 Range of M.O.s used for correlation: 1 39 NBasis= 39 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 39 NOA= 12 NOB= 12 NVA= 27 NVB= 27 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=1122275. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.08D-14 3.33D-08 XBig12= 1.48D+01 2.18D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.08D-14 3.33D-08 XBig12= 1.05D+00 3.84D-01. 3 vectors produced by pass 2 Test12= 1.08D-14 3.33D-08 XBig12= 8.87D-02 1.54D-01. 3 vectors produced by pass 3 Test12= 1.08D-14 3.33D-08 XBig12= 4.63D-03 2.84D-02. 3 vectors produced by pass 4 Test12= 1.08D-14 3.33D-08 XBig12= 1.41D-04 2.99D-03. 3 vectors produced by pass 5 Test12= 1.08D-14 3.33D-08 XBig12= 2.09D-06 5.98D-04. 3 vectors produced by pass 6 Test12= 1.08D-14 3.33D-08 XBig12= 2.36D-08 5.10D-05. 3 vectors produced by pass 7 Test12= 1.08D-14 3.33D-08 XBig12= 2.62D-10 4.68D-06. 3 vectors produced by pass 8 Test12= 1.08D-14 3.33D-08 XBig12= 2.63D-12 6.57D-07. 2 vectors produced by pass 9 Test12= 1.08D-14 3.33D-08 XBig12= 2.46D-14 4.54D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 29 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 780 ScalPx= 2.16D+00 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=1122482. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 30. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 1.08D-15 3.33D-09 XBig12= 5.22D-02 1.25D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.08D-15 3.33D-09 XBig12= 1.57D-03 1.26D-02. 24 vectors produced by pass 2 Test12= 1.08D-15 3.33D-09 XBig12= 2.63D-05 9.88D-04. 24 vectors produced by pass 3 Test12= 1.08D-15 3.33D-09 XBig12= 1.34D-07 8.29D-05. 24 vectors produced by pass 4 Test12= 1.08D-15 3.33D-09 XBig12= 6.21D-10 5.22D-06. 24 vectors produced by pass 5 Test12= 1.08D-15 3.33D-09 XBig12= 2.50D-12 3.42D-07. 8 vectors produced by pass 6 Test12= 1.08D-15 3.33D-09 XBig12= 6.54D-15 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 1.67D-15 Solved reduced A of dimension 152 with 24 vectors. Isotropic polarizability for W= 0.000000 31.49 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 0.021317286 0.013946306 0.002986019 2 1 -0.000045774 0.000772372 0.000195584 3 1 -0.000338109 -0.000398222 -0.001071153 4 6 -0.000963867 -0.000764455 -0.010605436 5 1 -0.000139161 -0.000515741 0.007897724 6 6 -0.005530430 0.011933945 0.008136308 7 1 0.001862903 -0.004225750 0.000604441 8 1 -0.013812975 -0.021182441 -0.004859715 9 1 -0.002349872 0.000433985 -0.003283773 ------------------------------------------------------------------- Cartesian Forces: Max 0.021317286 RMS 0.008112745 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020928740 RMS 0.003881141 Search for a saddle point. Step number 4 out of a maximum of 53 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 --- -0.14736 0.01299 0.02181 0.03221 0.03837 Eigenvalues --- 0.04242 0.05001 0.06071 0.08731 0.08950 Eigenvalues --- 0.09490 0.10078 0.11952 0.22247 0.35084 Eigenvalues --- 0.37117 0.37533 0.38015 0.38806 0.39424 Eigenvalues --- 0.40981 Eigenvectors required to have negative eigenvalues: R8 R4 D10 D2 D13 1 -0.54452 0.54247 -0.23377 0.23338 -0.17799 D1 R6 A5 R3 D7 1 0.17709 0.15316 0.15127 -0.15018 0.14755 RFO step: Lambda0=2.179411080D-04 Lambda=-8.33480066D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04626127 RMS(Int)= 0.00233685 Iteration 2 RMS(Cart)= 0.00196823 RMS(Int)= 0.00080542 Iteration 3 RMS(Cart)= 0.00000350 RMS(Int)= 0.00080542 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04218 -0.00038 0.00000 -0.00370 -0.00370 2.03848 R2 2.04474 0.00006 0.00000 -0.00222 -0.00222 2.04252 R3 2.64677 0.00260 0.00000 0.00581 0.00492 2.65170 R4 2.64087 0.02093 0.00000 0.18253 0.18321 2.82408 R5 2.02807 0.00000 0.00000 0.00197 0.00197 2.03004 R6 2.69462 0.00270 0.00000 -0.03130 -0.03204 2.66258 R7 2.03764 -0.00008 0.00000 -0.00074 -0.00074 2.03690 R8 2.76491 0.00756 0.00000 0.10490 0.10574 2.87065 R9 2.04414 0.00004 0.00000 -0.00179 -0.00179 2.04235 A1 1.94324 0.00008 0.00000 0.01325 0.01325 1.95649 A2 2.02183 -0.00068 0.00000 -0.00460 -0.00418 2.01765 A3 1.39235 0.00026 0.00000 -0.02592 -0.02596 1.36639 A4 2.13428 0.00102 0.00000 0.00243 0.00202 2.13631 A5 2.48966 0.00034 0.00000 0.00311 0.00343 2.49310 A6 1.36497 -0.00161 0.00000 0.00053 0.00032 1.36528 A7 2.22102 -0.00221 0.00000 -0.01510 -0.01613 2.20490 A8 1.81686 0.00494 0.00000 0.05605 0.05377 1.87062 A9 2.23434 -0.00246 0.00000 -0.02723 -0.02829 2.20605 A10 2.00026 0.00103 0.00000 0.01997 0.01937 2.01963 A11 1.31409 0.00240 0.00000 0.03376 0.03379 1.34788 A12 2.10739 -0.00027 0.00000 0.01924 0.01877 2.12616 A13 1.45214 -0.00274 0.00000 -0.07736 -0.07765 1.37450 A14 1.97115 -0.00020 0.00000 -0.00548 -0.00656 1.96459 A15 2.50630 0.00005 0.00000 0.00261 0.00052 2.50683 A16 1.78624 -0.00574 0.00000 -0.08928 -0.08709 1.69915 D1 2.06097 -0.00122 0.00000 -0.07925 -0.07919 1.98179 D2 -1.23004 0.00049 0.00000 0.01220 0.01222 -1.21782 D3 -0.41136 -0.00189 0.00000 -0.10174 -0.10195 -0.51331 D4 2.58081 -0.00018 0.00000 -0.01029 -0.01055 2.57026 D5 -2.95884 -0.00159 0.00000 -0.10761 -0.10788 -3.06671 D6 0.03333 0.00012 0.00000 -0.01616 -0.01647 0.01686 D7 2.05079 -0.00027 0.00000 0.02206 0.02164 2.07244 D8 -2.27921 0.00033 0.00000 0.01064 0.01027 -2.26894 D9 -0.03225 0.00002 0.00000 0.01832 0.01719 -0.01507 D10 -1.34535 0.00204 0.00000 0.09474 0.09542 -1.24993 D11 -0.03222 -0.00025 0.00000 0.01490 0.01557 -0.01665 D12 2.48635 0.00128 0.00000 0.04745 0.04873 2.53508 D13 1.64527 0.00381 0.00000 0.18865 0.18833 1.83360 D14 2.95840 0.00152 0.00000 0.10881 0.10848 3.06688 D15 -0.80622 0.00304 0.00000 0.14136 0.14164 -0.66458 D16 0.03206 -0.00005 0.00000 -0.01805 -0.01700 0.01506 D17 2.08630 0.00137 0.00000 0.02188 0.02167 2.10797 D18 -2.10279 -0.00306 0.00000 -0.10215 -0.10133 -2.20412 Item Value Threshold Converged? Maximum Force 0.020929 0.000015 NO RMS Force 0.003881 0.000010 NO Maximum Displacement 0.146449 0.000060 NO RMS Displacement 0.046303 0.000040 NO Predicted change in Energy=-4.826853D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104507 -0.303868 -0.071304 2 1 0 1.248424 -1.022854 0.719881 3 1 0 2.037594 -0.018956 -0.536519 4 6 0 0.050911 0.603380 0.118064 5 1 0 0.142597 1.663607 0.264773 6 6 0 -1.150327 -0.123890 0.002639 7 1 0 -1.405194 -0.451142 -0.992239 8 1 0 -0.090710 -1.184808 -0.240843 9 1 0 -2.021128 0.116263 0.596007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078716 0.000000 3 H 1.080857 1.791408 0.000000 4 C 1.403218 2.107334 2.182359 0.000000 5 H 2.215666 2.940587 2.657838 1.074250 0.000000 6 C 2.263214 2.660184 3.234895 1.408978 2.221602 7 H 2.677388 3.209345 3.499607 2.113062 2.906527 8 H 1.494437 1.656049 2.444650 1.829340 2.902335 9 H 3.223570 3.464520 4.215936 2.181526 2.680614 6 7 8 9 6 C 0.000000 7 H 1.077883 0.000000 8 H 1.519085 1.682477 0.000000 9 H 1.080765 1.795508 2.473786 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 -1.130003 -0.224029 0.015420 2 1 0 -1.317153 -0.781794 -0.888738 3 1 0 -2.045373 0.054691 0.518079 4 6 0 -0.001711 0.609863 -0.009101 5 1 0 -0.002810 1.683437 0.028972 6 6 0 1.133007 -0.225362 -0.014851 7 1 0 1.340487 -0.738848 0.909874 8 1 0 -0.015011 -1.218863 0.036409 9 1 0 2.032100 0.038545 -0.553403 --------------------------------------------------------------------- Rotational constants (GHZ): 37.7306753 11.2598851 9.3860728 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 72.5020424553 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 8.70D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-11077.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 -0.012967 0.000453 0.002138 Ang= -1.51 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1141253. 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(RHF) = -116.251941619 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 39 NBasis= 39 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 39 NOA= 12 NOB= 12 NVA= 27 NVB= 27 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=1122256. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.08D-14 3.33D-08 XBig12= 1.54D+01 2.21D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.08D-14 3.33D-08 XBig12= 1.14D+00 3.93D-01. 3 vectors produced by pass 2 Test12= 1.08D-14 3.33D-08 XBig12= 8.61D-02 1.34D-01. 3 vectors produced by pass 3 Test12= 1.08D-14 3.33D-08 XBig12= 3.64D-03 2.81D-02. 3 vectors produced by pass 4 Test12= 1.08D-14 3.33D-08 XBig12= 1.61D-04 3.60D-03. 3 vectors produced by pass 5 Test12= 1.08D-14 3.33D-08 XBig12= 3.30D-06 4.62D-04. 3 vectors produced by pass 6 Test12= 1.08D-14 3.33D-08 XBig12= 4.58D-08 6.30D-05. 3 vectors produced by pass 7 Test12= 1.08D-14 3.33D-08 XBig12= 7.20D-10 9.28D-06. 3 vectors produced by pass 8 Test12= 1.08D-14 3.33D-08 XBig12= 9.35D-12 1.04D-06. 2 vectors produced by pass 9 Test12= 1.08D-14 3.33D-08 XBig12= 9.89D-14 1.16D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 29 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 780 ScalPx= 2.42D+00 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=1122463. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 30. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 1.08D-15 3.33D-09 XBig12= 4.91D-02 1.19D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.08D-15 3.33D-09 XBig12= 1.58D-03 1.33D-02. 24 vectors produced by pass 2 Test12= 1.08D-15 3.33D-09 XBig12= 2.52D-05 9.99D-04. 24 vectors produced by pass 3 Test12= 1.08D-15 3.33D-09 XBig12= 1.21D-07 8.33D-05. 24 vectors produced by pass 4 Test12= 1.08D-15 3.33D-09 XBig12= 6.33D-10 5.62D-06. 24 vectors produced by pass 5 Test12= 1.08D-15 3.33D-09 XBig12= 2.81D-12 3.72D-07. 8 vectors produced by pass 6 Test12= 1.08D-15 3.33D-09 XBig12= 8.30D-15 2.19D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 152 with 24 vectors. Isotropic polarizability for W= 0.000000 31.74 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 0.004791627 0.002786161 0.000783248 2 1 0.000157899 0.000111538 -0.000052122 3 1 -0.000235191 -0.000111329 -0.000605790 4 6 -0.000160257 0.000549530 -0.004619804 5 1 0.000120030 -0.000466974 0.003520710 6 6 -0.002489116 0.003472082 0.002282610 7 1 0.000738800 -0.001524522 0.000337884 8 1 -0.002101702 -0.005167043 -0.000452038 9 1 -0.000822090 0.000350556 -0.001194697 ------------------------------------------------------------------- Cartesian Forces: Max 0.005167043 RMS 0.002161105 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004328802 RMS 0.000959215 Search for a saddle point. Step number 5 out of a maximum of 53 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 0 Eigenvalues --- -0.14693 0.01316 0.02165 0.03085 0.03615 Eigenvalues --- 0.03750 0.05100 0.05875 0.08023 0.08880 Eigenvalues --- 0.08943 0.09718 0.12565 0.21843 0.36974 Eigenvalues --- 0.37588 0.37844 0.38503 0.38985 0.39149 Eigenvalues --- 0.41388 Eigenvectors required to have negative eigenvalues: R4 R8 D10 D2 D13 1 -0.54130 0.53837 0.23512 -0.23146 0.18247 D1 D17 A5 D7 A15 1 -0.17863 0.15594 -0.15422 -0.15390 0.15133 RFO step: Lambda0=5.793583375D-07 Lambda=-1.02583556D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02167056 RMS(Int)= 0.00056494 Iteration 2 RMS(Cart)= 0.00044213 RMS(Int)= 0.00018183 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00018183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03848 -0.00009 0.00000 -0.00173 -0.00173 2.03675 R2 2.04252 0.00003 0.00000 -0.00080 -0.00080 2.04173 R3 2.65170 0.00100 0.00000 0.00153 0.00150 2.65320 R4 2.82408 0.00433 0.00000 0.07584 0.07587 2.89994 R5 2.03004 0.00003 0.00000 0.00089 0.00089 2.03093 R6 2.66258 0.00108 0.00000 -0.00865 -0.00867 2.65391 R7 2.03690 -0.00002 0.00000 -0.00022 -0.00022 2.03669 R8 2.87065 0.00262 0.00000 0.03210 0.03213 2.90278 R9 2.04235 0.00008 0.00000 -0.00065 -0.00065 2.04170 A1 1.95649 0.00000 0.00000 0.00583 0.00583 1.96233 A2 2.01765 0.00000 0.00000 0.00560 0.00560 2.02325 A3 1.36639 -0.00007 0.00000 -0.01744 -0.01734 1.34904 A4 2.13631 0.00020 0.00000 -0.00144 -0.00155 2.13475 A5 2.49310 0.00005 0.00000 0.00777 0.00779 2.50088 A6 1.36528 -0.00031 0.00000 -0.00398 -0.00396 1.36132 A7 2.20490 -0.00059 0.00000 -0.00816 -0.00865 2.19625 A8 1.87062 0.00108 0.00000 0.02079 0.02032 1.89094 A9 2.20605 -0.00045 0.00000 -0.00957 -0.01006 2.19600 A10 2.01963 0.00020 0.00000 0.00406 0.00391 2.02354 A11 1.34788 0.00021 0.00000 0.01226 0.01236 1.36024 A12 2.12616 0.00014 0.00000 0.00823 0.00830 2.13447 A13 1.37450 -0.00071 0.00000 -0.02538 -0.02539 1.34911 A14 1.96459 -0.00009 0.00000 -0.00166 -0.00185 1.96274 A15 2.50683 0.00013 0.00000 -0.00487 -0.00528 2.50155 A16 1.69915 -0.00098 0.00000 -0.02862 -0.02848 1.67067 D1 1.98179 -0.00055 0.00000 -0.04504 -0.04494 1.93685 D2 -1.21782 0.00015 0.00000 0.00981 0.00980 -1.20802 D3 -0.51331 -0.00088 0.00000 -0.06392 -0.06391 -0.57722 D4 2.57026 -0.00018 0.00000 -0.00908 -0.00916 2.56110 D5 -3.06671 -0.00081 0.00000 -0.07002 -0.06998 -3.13669 D6 0.01686 -0.00011 0.00000 -0.01517 -0.01524 0.00162 D7 2.07244 0.00025 0.00000 0.02764 0.02760 2.10003 D8 -2.26894 0.00018 0.00000 0.01642 0.01633 -2.25261 D9 -0.01507 0.00011 0.00000 0.01392 0.01365 -0.00142 D10 -1.24993 0.00090 0.00000 0.03923 0.03935 -1.21057 D11 -0.01665 0.00010 0.00000 0.01478 0.01503 -0.00162 D12 2.53508 0.00050 0.00000 0.02232 0.02260 2.55767 D13 1.83360 0.00160 0.00000 0.09418 0.09414 1.92774 D14 3.06688 0.00080 0.00000 0.06973 0.06982 3.13670 D15 -0.66458 0.00120 0.00000 0.07728 0.07739 -0.58719 D16 0.01506 -0.00012 0.00000 -0.01392 -0.01365 0.00142 D17 2.10797 0.00030 0.00000 -0.00438 -0.00440 2.10357 D18 -2.20412 -0.00079 0.00000 -0.04426 -0.04399 -2.24811 Item Value Threshold Converged? Maximum Force 0.004329 0.000015 NO RMS Force 0.000959 0.000010 NO Maximum Displacement 0.065196 0.000060 NO RMS Displacement 0.021729 0.000040 NO Predicted change in Energy=-5.364314D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.113837 -0.297216 -0.075423 2 1 0 1.262164 -1.019949 0.710270 3 1 0 2.040785 -0.005496 -0.547661 4 6 0 0.050609 0.600904 0.109445 5 1 0 0.142883 1.654695 0.299273 6 6 0 -1.154353 -0.112064 -0.000333 7 1 0 -1.399585 -0.474623 -0.985217 8 1 0 -0.107812 -1.213821 -0.224942 9 1 0 -2.031855 0.145302 0.575045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077802 0.000000 3 H 1.080436 1.793810 0.000000 4 C 1.404012 2.110929 2.181814 0.000000 5 H 2.212037 2.928383 2.659994 1.074721 0.000000 6 C 2.276972 2.677455 3.243429 1.404388 2.212244 7 H 2.678896 3.202649 3.499669 2.111423 2.926281 8 H 1.534583 1.670043 2.486094 1.852063 2.926779 9 H 3.242578 3.496664 4.227246 2.181975 2.661542 6 7 8 9 6 C 0.000000 7 H 1.077768 0.000000 8 H 1.536087 1.671259 0.000000 9 H 1.080420 1.794015 2.487798 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 -1.138293 -0.218859 0.014873 2 1 0 -1.330728 -0.774063 -0.888662 3 1 0 -2.046898 0.062273 0.527460 4 6 0 -0.000173 0.603150 -0.000444 5 1 0 -0.000153 1.677868 0.001863 6 6 0 1.138484 -0.218773 -0.014929 7 1 0 1.332689 -0.771234 0.889867 8 1 0 -0.000841 -1.248910 0.002946 9 1 0 2.045824 0.060959 -0.530479 --------------------------------------------------------------------- Rotational constants (GHZ): 38.0727194 11.1609587 9.3191093 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 72.3739314520 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 8.88D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-11077.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004269 0.000141 0.000374 Ang= -0.49 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1141236. 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(RHF) = -116.252487302 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 39 NBasis= 39 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 39 NOA= 12 NOB= 12 NVA= 27 NVB= 27 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=1122231. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.08D-14 3.33D-08 XBig12= 1.57D+01 2.24D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.08D-14 3.33D-08 XBig12= 1.18D+00 3.94D-01. 3 vectors produced by pass 2 Test12= 1.08D-14 3.33D-08 XBig12= 8.78D-02 1.24D-01. 3 vectors produced by pass 3 Test12= 1.08D-14 3.33D-08 XBig12= 3.20D-03 2.67D-02. 3 vectors produced by pass 4 Test12= 1.08D-14 3.33D-08 XBig12= 1.78D-04 4.36D-03. 3 vectors produced by pass 5 Test12= 1.08D-14 3.33D-08 XBig12= 1.43D-05 1.11D-03. 3 vectors produced by pass 6 Test12= 1.08D-14 3.33D-08 XBig12= 4.89D-07 2.42D-04. 3 vectors produced by pass 7 Test12= 1.08D-14 3.33D-08 XBig12= 1.07D-08 4.18D-05. 2 vectors produced by pass 8 Test12= 1.08D-14 3.33D-08 XBig12= 1.58D-10 5.58D-06. 1 vectors produced by pass 9 Test12= 1.08D-14 3.33D-08 XBig12= 2.58D-12 4.97D-07. 1 vectors produced by pass 10 Test12= 1.08D-14 3.33D-08 XBig12= 3.57D-14 5.72D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 28 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 780 ScalPx= 2.52D+00 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=1122438. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 30. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 1.08D-15 3.33D-09 XBig12= 4.81D-02 1.14D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.08D-15 3.33D-09 XBig12= 1.59D-03 1.38D-02. 24 vectors produced by pass 2 Test12= 1.08D-15 3.33D-09 XBig12= 2.47D-05 9.93D-04. 24 vectors produced by pass 3 Test12= 1.08D-15 3.33D-09 XBig12= 1.14D-07 7.97D-05. 24 vectors produced by pass 4 Test12= 1.08D-15 3.33D-09 XBig12= 6.19D-10 5.76D-06. 24 vectors produced by pass 5 Test12= 1.08D-15 3.33D-09 XBig12= 2.82D-12 3.94D-07. 8 vectors produced by pass 6 Test12= 1.08D-15 3.33D-09 XBig12= 8.75D-15 2.37D-08. InvSVY: IOpt=1 It= 1 EMax= 2.00D-15 Solved reduced A of dimension 152 with 24 vectors. Isotropic polarizability for W= 0.000000 31.88 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 0.000462145 0.000197141 0.000044055 2 1 0.000009544 -0.000006546 -0.000018547 3 1 -0.000016339 -0.000009969 -0.000057141 4 6 -0.000040159 0.000137369 -0.000226577 5 1 0.000029650 -0.000030395 0.000223084 6 6 -0.000329946 0.000186408 0.000069914 7 1 0.000046293 -0.000083532 0.000022784 8 1 -0.000121646 -0.000443786 0.000005527 9 1 -0.000039541 0.000053310 -0.000063099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462145 RMS 0.000167794 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000361549 RMS 0.000084697 Search for a saddle point. Step number 6 out of a maximum of 53 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 0 0 Eigenvalues --- -0.14549 0.01325 0.02148 0.03023 0.03333 Eigenvalues --- 0.03668 0.05132 0.05802 0.07574 0.08737 Eigenvalues --- 0.08986 0.09739 0.12740 0.21654 0.37265 Eigenvalues --- 0.37740 0.38013 0.38660 0.39033 0.39124 Eigenvalues --- 0.41639 Eigenvectors required to have negative eigenvalues: R4 R8 D10 D2 D13 1 -0.53719 0.53698 0.23409 -0.23367 0.18254 D1 D17 D7 A5 A15 1 -0.18210 0.15990 -0.15968 -0.15557 0.15534 RFO step: Lambda0=1.744800721D-09 Lambda=-6.47066935D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00184815 RMS(Int)= 0.00000368 Iteration 2 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03675 -0.00001 0.00000 -0.00014 -0.00014 2.03661 R2 2.04173 0.00001 0.00000 -0.00006 -0.00006 2.04167 R3 2.65320 0.00016 0.00000 0.00028 0.00028 2.65348 R4 2.89994 0.00036 0.00000 0.00664 0.00664 2.90658 R5 2.03093 0.00001 0.00000 0.00011 0.00011 2.03104 R6 2.65391 0.00017 0.00000 -0.00043 -0.00043 2.65348 R7 2.03669 0.00000 0.00000 -0.00008 -0.00008 2.03661 R8 2.90278 0.00027 0.00000 0.00380 0.00380 2.90658 R9 2.04170 0.00001 0.00000 -0.00003 -0.00003 2.04167 A1 1.96233 0.00000 0.00000 0.00059 0.00059 1.96292 A2 2.02325 0.00000 0.00000 0.00063 0.00063 2.02389 A3 1.34904 -0.00002 0.00000 -0.00171 -0.00171 1.34733 A4 2.13475 0.00002 0.00000 -0.00012 -0.00012 2.13463 A5 2.50088 0.00000 0.00000 0.00039 0.00039 2.50128 A6 1.36132 -0.00002 0.00000 -0.00020 -0.00020 1.36112 A7 2.19625 -0.00006 0.00000 -0.00106 -0.00106 2.19519 A8 1.89094 0.00007 0.00000 0.00187 0.00187 1.89281 A9 2.19600 -0.00001 0.00000 -0.00081 -0.00081 2.19519 A10 2.02354 0.00001 0.00000 0.00034 0.00034 2.02388 A11 1.36024 0.00000 0.00000 0.00088 0.00088 1.36112 A12 2.13447 -0.00001 0.00000 0.00017 0.00017 2.13464 A13 1.34911 -0.00003 0.00000 -0.00177 -0.00177 1.34733 A14 1.96274 0.00000 0.00000 0.00018 0.00018 1.96291 A15 2.50155 0.00002 0.00000 -0.00027 -0.00027 2.50128 A16 1.67067 -0.00005 0.00000 -0.00254 -0.00254 1.66813 D1 1.93685 -0.00002 0.00000 -0.00250 -0.00250 1.93435 D2 -1.20802 0.00001 0.00000 0.00079 0.00079 -1.20723 D3 -0.57722 -0.00006 0.00000 -0.00462 -0.00462 -0.58183 D4 2.56110 -0.00003 0.00000 -0.00133 -0.00133 2.55976 D5 -3.13669 -0.00006 0.00000 -0.00490 -0.00490 3.14159 D6 0.00162 -0.00003 0.00000 -0.00162 -0.00162 0.00001 D7 2.10003 0.00004 0.00000 0.00283 0.00283 2.10286 D8 -2.25261 0.00002 0.00000 0.00163 0.00162 -2.25098 D9 -0.00142 0.00002 0.00000 0.00141 0.00141 0.00000 D10 -1.21057 0.00006 0.00000 0.00333 0.00333 -1.20724 D11 -0.00162 0.00003 0.00000 0.00161 0.00162 -0.00001 D12 2.55767 0.00005 0.00000 0.00208 0.00208 2.55975 D13 1.92774 0.00009 0.00000 0.00661 0.00661 1.93435 D14 3.13670 0.00006 0.00000 0.00490 0.00490 -3.14159 D15 -0.58719 0.00008 0.00000 0.00536 0.00536 -0.58184 D16 0.00142 -0.00002 0.00000 -0.00141 -0.00141 0.00000 D17 2.10357 0.00000 0.00000 -0.00070 -0.00070 2.10287 D18 -2.24811 -0.00002 0.00000 -0.00287 -0.00287 -2.25097 Item Value Threshold Converged? Maximum Force 0.000362 0.000015 NO RMS Force 0.000085 0.000010 NO Maximum Displacement 0.005303 0.000060 NO RMS Displacement 0.001848 0.000040 NO Predicted change in Energy=-3.234462D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.114719 -0.296588 -0.075585 2 1 0 1.263544 -1.019953 0.709328 3 1 0 2.041003 -0.004155 -0.548610 4 6 0 0.050482 0.600611 0.109083 5 1 0 0.142901 1.653920 0.301829 6 6 0 -1.154929 -0.111153 -0.000666 7 1 0 -1.399268 -0.476310 -0.984767 8 1 0 -0.108966 -1.216627 -0.223453 9 1 0 -2.032814 0.147989 0.573299 --------------------------------------------------------------------- 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 2.659934 1.074781 0.000000 6 C 2.278442 2.679369 3.244329 1.404161 2.211640 7 H 2.679374 3.202511 3.499804 2.111408 2.927712 8 H 1.538097 1.671091 2.489614 1.854281 2.929061 9 H 3.244327 3.499795 4.228216 2.181853 2.659937 6 7 8 9 6 C 0.000000 7 H 1.077727 0.000000 8 H 1.538098 1.671092 0.000000 9 H 1.080404 1.794072 2.489614 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): 38.0989706 11.1501627 9.3117242 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 72.3577231511 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 8.90D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-11077.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000306 -0.000006 0.000046 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=1141236. 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(RHF) = -116.252490545 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 39 NBasis= 39 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 39 NOA= 12 NOB= 12 NVA= 27 NVB= 27 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=1122231. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.08D-14 3.33D-08 XBig12= 1.57D+01 2.24D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.08D-14 3.33D-08 XBig12= 1.18D+00 3.94D-01. 3 vectors produced by pass 2 Test12= 1.08D-14 3.33D-08 XBig12= 8.81D-02 1.24D-01. 3 vectors produced by pass 3 Test12= 1.08D-14 3.33D-08 XBig12= 3.16D-03 2.64D-02. 3 vectors produced by pass 4 Test12= 1.08D-14 3.33D-08 XBig12= 1.79D-04 4.42D-03. 3 vectors produced by pass 5 Test12= 1.08D-14 3.33D-08 XBig12= 1.50D-05 1.15D-03. 3 vectors produced by pass 6 Test12= 1.08D-14 3.33D-08 XBig12= 5.75D-07 2.77D-04. 3 vectors produced by pass 7 Test12= 1.08D-14 3.33D-08 XBig12= 1.35D-08 4.92D-05. 2 vectors produced by pass 8 Test12= 1.08D-14 3.33D-08 XBig12= 2.03D-10 6.82D-06. 1 vectors produced by pass 9 Test12= 1.08D-14 3.33D-08 XBig12= 3.50D-12 5.91D-07. 1 vectors produced by pass 10 Test12= 1.08D-14 3.33D-08 XBig12= 4.35D-14 6.71D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 28 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 780 ScalPx= 2.53D+00 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=1122438. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 30. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 1.08D-15 3.33D-09 XBig12= 4.80D-02 1.13D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.08D-15 3.33D-09 XBig12= 1.59D-03 1.38D-02. 24 vectors produced by pass 2 Test12= 1.08D-15 3.33D-09 XBig12= 2.46D-05 9.90D-04. 24 vectors produced by pass 3 Test12= 1.08D-15 3.33D-09 XBig12= 1.14D-07 7.93D-05. 24 vectors produced by pass 4 Test12= 1.08D-15 3.33D-09 XBig12= 6.18D-10 6.20D-06. 24 vectors produced by pass 5 Test12= 1.08D-15 3.33D-09 XBig12= 2.82D-12 3.95D-07. 9 vectors produced by pass 6 Test12= 1.08D-15 3.33D-09 XBig12= 8.79D-15 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 1.67D-15 Solved reduced A of dimension 153 with 24 vectors. Isotropic polarizability for W= 0.000000 31.89 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 0.000003119 0.000001365 0.000000082 2 1 -0.000000066 -0.000000161 -0.000000216 3 1 0.000000068 -0.000000078 -0.000000163 4 6 -0.000000162 0.000000825 0.000000993 5 1 0.000000101 0.000000027 -0.000000118 6 6 -0.000002617 0.000001106 -0.000000441 7 1 0.000000086 -0.000000261 0.000000137 8 1 -0.000000550 -0.000003065 -0.000000338 9 1 0.000000020 0.000000242 0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003119 RMS 0.000001083 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002438 RMS 0.000000575 Search for a saddle point. Step number 7 out of a maximum of 53 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 0 0 0 Eigenvalues --- -0.14533 0.01325 0.02145 0.03019 0.03304 Eigenvalues --- 0.03662 0.05130 0.05795 0.07531 0.08724 Eigenvalues --- 0.08986 0.09738 0.12750 0.21633 0.37275 Eigenvalues --- 0.37749 0.38023 0.38673 0.39020 0.39134 Eigenvalues --- 0.41641 Eigenvectors required to have negative eigenvalues: R8 R4 D10 D2 D13 1 -0.53682 0.53682 -0.23392 0.23392 -0.18248 D1 D7 D17 A5 A15 1 0.18248 0.16019 -0.16019 0.15568 -0.15568 RFO step: Lambda0=1.675187766D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03661 0.00000 0.00000 0.00000 0.00000 2.03661 R2 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R3 2.65348 0.00000 0.00000 0.00000 0.00000 2.65348 R4 2.90658 0.00000 0.00000 0.00004 0.00004 2.90662 R5 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 R6 2.65348 0.00000 0.00000 0.00000 0.00000 2.65348 R7 2.03661 0.00000 0.00000 0.00000 0.00000 2.03661 R8 2.90658 0.00000 0.00000 0.00004 0.00004 2.90662 R9 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 A1 1.96292 0.00000 0.00000 0.00000 0.00000 1.96292 A2 2.02389 0.00000 0.00000 0.00000 0.00000 2.02389 A3 1.34733 0.00000 0.00000 -0.00001 -0.00001 1.34732 A4 2.13463 0.00000 0.00000 0.00000 0.00000 2.13463 A5 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 A6 1.36112 0.00000 0.00000 0.00000 0.00000 1.36113 A7 2.19519 0.00000 0.00000 -0.00001 -0.00001 2.19518 A8 1.89281 0.00000 0.00000 0.00001 0.00001 1.89282 A9 2.19519 0.00000 0.00000 -0.00001 -0.00001 2.19518 A10 2.02388 0.00000 0.00000 0.00000 0.00000 2.02389 A11 1.36112 0.00000 0.00000 0.00000 0.00000 1.36113 A12 2.13464 0.00000 0.00000 0.00000 0.00000 2.13463 A13 1.34733 0.00000 0.00000 -0.00001 -0.00001 1.34732 A14 1.96291 0.00000 0.00000 0.00000 0.00000 1.96292 A15 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 A16 1.66813 0.00000 0.00000 -0.00002 -0.00002 1.66811 D1 1.93435 0.00000 0.00000 0.00001 0.00001 1.93437 D2 -1.20723 0.00000 0.00000 0.00001 0.00001 -1.20723 D3 -0.58183 0.00000 0.00000 0.00000 0.00000 -0.58183 D4 2.55976 0.00000 0.00000 -0.00001 -0.00001 2.55976 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D7 2.10286 0.00000 0.00000 0.00001 0.00001 2.10287 D8 -2.25098 0.00000 0.00000 0.00000 0.00000 -2.25098 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.20724 0.00000 0.00000 0.00002 0.00002 -1.20723 D11 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D12 2.55975 0.00000 0.00000 0.00001 0.00001 2.55976 D13 1.93435 0.00000 0.00000 0.00001 0.00001 1.93437 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -0.58184 0.00000 0.00000 0.00000 0.00000 -0.58183 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 D18 -2.25097 0.00000 0.00000 -0.00001 -0.00001 -2.25098 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000034 0.000060 YES RMS Displacement 0.000009 0.000040 YES Predicted change in Energy=-9.903117D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0777 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0804 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4042 -DE/DX = 0.0 ! ! R4 R(1,8) 1.5381 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0748 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4042 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0777 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5381 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4668 -DE/DX = 0.0 ! ! A2 A(2,1,4) 115.9601 -DE/DX = 0.0 ! ! A3 A(2,1,8) 77.1966 -DE/DX = 0.0 ! ! A4 A(3,1,4) 122.3055 -DE/DX = 0.0 ! ! A5 A(3,1,8) 143.3127 -DE/DX = 0.0 ! ! A6 A(4,1,8) 77.9867 -DE/DX = 0.0 ! ! A7 A(1,4,5) 125.7751 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.4498 -DE/DX = 0.0 ! ! A9 A(5,4,6) 125.7751 -DE/DX = 0.0 ! ! A10 A(4,6,7) 115.96 -DE/DX = 0.0 ! ! A11 A(4,6,8) 77.9866 -DE/DX = 0.0 ! ! A12 A(4,6,9) 122.3057 -DE/DX = 0.0 ! ! A13 A(7,6,8) 77.1966 -DE/DX = 0.0 ! ! A14 A(7,6,9) 112.4667 -DE/DX = 0.0 ! ! A15 A(8,6,9) 143.3126 -DE/DX = 0.0 ! ! A16 A(1,8,6) 95.5769 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 110.8303 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -69.1694 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -33.3366 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 146.6637 -DE/DX = 0.0 ! ! D5 D(8,1,4,5) 180.0 -DE/DX = 0.0 ! ! D6 D(8,1,4,6) 0.0003 -DE/DX = 0.0 ! ! D7 D(2,1,8,6) 120.4851 -DE/DX = 0.0 ! ! D8 D(3,1,8,6) -128.9717 -DE/DX = 0.0 ! ! D9 D(4,1,8,6) -0.0003 -DE/DX = 0.0 ! ! D10 D(1,4,6,7) -69.17 -DE/DX = 0.0 ! ! D11 D(1,4,6,8) -0.0003 -DE/DX = 0.0 ! ! D12 D(1,4,6,9) 146.663 -DE/DX = 0.0 ! ! D13 D(5,4,6,7) 110.8303 -DE/DX = 0.0 ! ! D14 D(5,4,6,8) 180.0 -DE/DX = 0.0 ! ! D15 D(5,4,6,9) -33.3367 -DE/DX = 0.0 ! ! D16 D(4,6,8,1) 0.0003 -DE/DX = 0.0 ! ! D17 D(7,6,8,1) 120.4856 -DE/DX = 0.0 ! ! D18 D(9,6,8,1) -128.9713 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.114719 -0.296588 -0.075585 2 1 0 1.263544 -1.019953 0.709328 3 1 0 2.041003 -0.004155 -0.548610 4 6 0 0.050482 0.600611 0.109083 5 1 0 0.142901 1.653920 0.301829 6 6 0 -1.154929 -0.111153 -0.000666 7 1 0 -1.399268 -0.476310 -0.984767 8 1 0 -0.108966 -1.216627 -0.223453 9 1 0 -2.032814 0.147989 0.573299 --------------------------------------------------------------------- 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 2.659934 1.074781 0.000000 6 C 2.278442 2.679369 3.244329 1.404161 2.211640 7 H 2.679374 3.202511 3.499804 2.111408 2.927712 8 H 1.538097 1.671091 2.489614 1.854281 2.929061 9 H 3.244327 3.499795 4.228216 2.181853 2.659937 6 7 8 9 6 C 0.000000 7 H 1.077727 0.000000 8 H 1.538098 1.671092 0.000000 9 H 1.080404 1.794072 2.489614 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): 38.0989706 11.1501627 9.3117242 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.19768 -11.17120 -11.17104 -1.09803 -0.90653 Alpha occ. eigenvalues -- -0.76999 -0.66763 -0.60370 -0.54610 -0.54259 Alpha occ. eigenvalues -- -0.37557 -0.33328 Alpha virt. eigenvalues -- 0.12787 0.22515 0.30412 0.32215 0.33825 Alpha virt. eigenvalues -- 0.37167 0.39098 0.49442 0.54366 0.91577 Alpha virt. eigenvalues -- 0.96598 0.98599 1.02836 1.06164 1.08390 Alpha virt. eigenvalues -- 1.08717 1.17722 1.26050 1.26958 1.34802 Alpha virt. eigenvalues -- 1.37198 1.37488 1.44308 1.53744 1.76904 Alpha virt. eigenvalues -- 1.98219 2.13543 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.531421 0.404950 0.370706 0.364921 -0.029558 -0.226424 2 H 0.404950 0.452140 -0.026515 -0.053543 -0.000106 -0.017306 3 H 0.370706 -0.026515 0.483068 -0.043704 0.001073 0.006858 4 C 0.364921 -0.053543 -0.043704 5.407522 0.378474 0.364919 5 H -0.029558 -0.000106 0.001073 0.378474 0.439101 -0.029558 6 C -0.226424 -0.017306 0.006858 0.364919 -0.029558 5.531422 7 H -0.017306 0.000748 -0.000057 -0.053543 -0.000106 0.404950 8 H 0.169718 -0.034955 0.006675 -0.146961 0.007263 0.169720 9 H 0.006858 -0.000057 -0.000079 -0.043704 0.001073 0.370706 7 8 9 1 C -0.017306 0.169718 0.006858 2 H 0.000748 -0.034955 -0.000057 3 H -0.000057 0.006675 -0.000079 4 C -0.053543 -0.146961 -0.043704 5 H -0.000106 0.007263 0.001073 6 C 0.404950 0.169720 0.370706 7 H 0.452140 -0.034954 -0.026515 8 H -0.034954 0.717453 0.006674 9 H -0.026515 0.006674 0.483067 Mulliken charges: 1 1 C -0.575286 2 H 0.274644 3 H 0.201977 4 C -0.174380 5 H 0.232344 6 C -0.575286 7 H 0.274643 8 H 0.139368 9 H 0.201977 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040702 4 C 0.057964 6 C -0.098666 APT charges: 1 1 C -0.176532 2 H 0.041324 3 H 0.014345 4 C 0.094595 5 H 0.046600 6 C -0.176535 7 H 0.041324 8 H 0.100533 9 H 0.014346 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.020330 4 C 0.141195 6 C -0.120865 Electronic spatial extent (au): = 181.6978 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4913 Z= 0.0000 Tot= 0.4913 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.8962 YY= -20.4515 ZZ= -21.6324 XY= 0.0000 XZ= 0.3464 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7638 YY= 0.2085 ZZ= -0.9724 XY= 0.0000 XZ= 0.3464 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 4.4844 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1830 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.5993 YYZ= 0.0000 XYZ= -2.4747 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -149.0435 YYYY= -59.1091 ZZZZ= -30.8316 XXXY= -0.0001 XXXZ= -3.3661 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.9176 ZZZY= 0.0000 XXYY= -37.7656 XXZZ= -30.1017 YYZZ= -15.4852 XXYZ= 0.0000 YYXZ= 1.6205 ZZXY= 0.0000 N-N= 7.235772315108D+01 E-N=-4.144892872581D+02 KE= 1.160355675703D+02 Exact polarizability: 46.552 0.000 31.524 -2.868 0.000 17.607 Approx polarizability: 41.788 0.000 30.611 -3.585 0.000 15.364 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies ----2158.3049 -2.0757 -1.6625 -1.3788 -0.0011 -0.0010 Low frequencies --- -0.0007 632.3888 648.7755 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.2501313 3.8316820 2.9136702 Diagonal vibrational hyperpolarizability: -0.0002261 -7.8627827 -0.0001377 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 -- -2158.3049 632.3888 648.7755 Red. masses -- 1.1156 2.2497 1.1920 Frc consts -- 3.0620 0.5301 0.2956 IR Inten -- 14.8625 0.2854 11.3510 Raman Activ -- 155.3914 10.9484 3.2230 Depolar (P) -- 0.7500 0.5220 0.7500 Depolar (U) -- 0.8571 0.6859 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 -0.01 -0.16 0.09 -0.02 0.00 -0.02 0.04 2 1 0.10 -0.22 0.15 -0.29 -0.17 0.18 -0.33 0.11 0.03 3 1 -0.04 0.10 -0.08 -0.08 0.50 -0.09 0.20 -0.09 0.44 4 6 -0.04 0.00 0.01 0.00 -0.21 0.00 0.01 0.00 -0.12 5 1 -0.01 0.00 0.16 0.00 -0.20 0.00 0.04 0.00 0.07 6 6 -0.02 -0.06 -0.01 0.16 0.09 0.02 0.00 0.02 0.04 7 1 0.10 0.22 0.15 0.29 -0.17 -0.18 -0.33 -0.11 0.03 8 1 0.82 0.00 -0.30 0.00 -0.19 0.00 0.13 0.00 -0.47 9 1 -0.04 -0.10 -0.08 0.08 0.50 0.09 0.20 0.09 0.44 4 5 6 A A A Frequencies -- 955.0237 1014.6428 1028.8155 Red. masses -- 1.1228 1.3672 1.1381 Frc consts -- 0.6034 0.8293 0.7097 IR Inten -- 98.2062 58.3211 82.2719 Raman Activ -- 0.5085 3.2437 16.1837 Depolar (P) -- 0.7500 0.0780 0.4028 Depolar (U) -- 0.8571 0.1447 0.5742 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.08 -0.03 0.09 -0.06 -0.04 0.01 2 1 -0.06 -0.24 0.14 0.21 0.19 -0.07 -0.20 0.56 -0.35 3 1 0.12 0.02 0.11 -0.11 0.41 -0.47 0.00 0.01 0.11 4 6 -0.03 0.00 -0.05 0.00 -0.04 0.00 0.00 -0.02 0.00 5 1 -0.12 0.00 0.76 0.00 -0.04 0.00 0.00 -0.02 0.00 6 6 0.03 -0.03 -0.04 -0.08 -0.03 -0.09 0.06 -0.04 -0.01 7 1 -0.06 0.24 0.14 -0.21 0.19 0.07 0.20 0.56 0.35 8 1 -0.20 0.00 0.39 0.00 -0.11 0.00 0.00 0.08 0.00 9 1 0.12 -0.02 0.11 0.11 0.41 0.47 0.00 0.01 -0.11 7 8 9 A A A Frequencies -- 1093.6499 1135.9467 1188.3993 Red. masses -- 1.1948 1.6406 1.4844 Frc consts -- 0.8420 1.2473 1.2352 IR Inten -- 30.4056 0.0108 0.9114 Raman Activ -- 4.9475 4.0861 4.0060 Depolar (P) -- 0.7500 0.3645 0.7500 Depolar (U) -- 0.8571 0.5343 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 -0.04 0.15 -0.01 -0.08 0.03 0.02 -0.09 2 1 0.16 -0.20 0.08 -0.32 0.03 0.01 -0.23 -0.22 0.13 3 1 -0.05 -0.50 0.24 0.43 0.36 0.23 0.23 0.12 0.22 4 6 0.05 0.00 0.02 0.00 -0.04 0.00 -0.01 0.00 0.16 5 1 0.43 0.00 -0.16 0.00 -0.05 0.00 -0.46 0.00 -0.52 6 6 -0.05 -0.05 -0.04 -0.15 -0.01 0.08 0.03 -0.02 -0.09 7 1 0.16 0.20 0.08 0.32 0.03 -0.01 -0.23 0.22 0.13 8 1 -0.03 0.00 0.11 0.00 -0.01 0.00 -0.04 0.00 0.03 9 1 -0.05 0.50 0.24 -0.43 0.36 -0.23 0.23 -0.12 0.22 10 11 12 A A A Frequencies -- 1300.3444 1305.1450 1536.0370 Red. masses -- 1.3949 1.9679 1.0669 Frc consts -- 1.3897 1.9751 1.4831 IR Inten -- 61.6683 5.4307 16.6171 Raman Activ -- 2.8130 14.7748 9.7980 Depolar (P) -- 0.7500 0.3442 0.7500 Depolar (U) -- 0.8571 0.5122 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.11 0.04 0.06 0.13 0.00 0.04 0.01 0.02 2 1 0.30 0.15 -0.04 0.45 0.20 -0.10 -0.26 -0.24 0.21 3 1 -0.05 -0.26 0.06 0.09 -0.27 0.22 -0.21 -0.15 -0.30 4 6 -0.05 0.00 -0.06 0.00 -0.21 0.00 0.04 0.00 0.01 5 1 -0.74 0.00 -0.07 0.00 -0.24 0.00 -0.03 0.00 0.05 6 6 0.04 -0.11 0.04 -0.06 0.13 0.00 0.04 -0.01 0.02 7 1 0.30 -0.15 -0.04 -0.45 0.20 0.10 -0.26 0.24 0.21 8 1 -0.13 0.00 -0.14 0.00 -0.30 0.00 -0.34 0.00 -0.47 9 1 -0.05 0.26 0.06 -0.09 -0.27 -0.22 -0.21 0.15 -0.30 13 14 15 A A A Frequencies -- 1594.7457 1673.7103 1688.5696 Red. masses -- 2.9352 1.0572 1.2344 Frc consts -- 4.3982 1.7448 2.0738 IR Inten -- 15.9600 0.4846 6.1269 Raman Activ -- 0.5282 41.5232 34.1121 Depolar (P) -- 0.7500 0.1613 0.6604 Depolar (U) -- 0.8571 0.2777 0.7954 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.06 0.00 0.03 0.02 0.00 -0.06 -0.05 -0.01 2 1 -0.06 -0.04 -0.04 -0.31 0.07 0.04 0.36 -0.04 -0.08 3 1 -0.16 -0.03 0.00 -0.13 -0.18 -0.13 0.19 0.28 0.25 4 6 0.36 0.00 -0.03 0.00 0.04 0.00 0.00 0.09 0.00 5 1 -0.78 0.00 0.22 0.00 0.04 0.00 0.00 0.11 0.00 6 6 -0.14 0.06 0.00 -0.03 0.02 0.00 0.06 -0.05 0.01 7 1 -0.06 0.04 -0.04 0.31 0.07 -0.04 -0.36 -0.04 0.08 8 1 0.27 0.00 0.17 0.00 -0.81 0.00 0.00 -0.58 0.00 9 1 -0.16 0.03 0.00 0.13 -0.18 0.13 -0.19 0.28 -0.25 16 17 18 A A A Frequencies -- 1762.8889 3248.2799 3250.6966 Red. masses -- 1.0739 1.0593 1.0603 Frc consts -- 1.9664 6.5855 6.6013 IR Inten -- 23.3069 49.0455 0.2674 Raman Activ -- 8.8680 14.5742 255.2663 Depolar (P) -- 0.7500 0.7500 0.2293 Depolar (U) -- 0.8571 0.8571 0.3731 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 2 1 0.41 -0.21 0.02 0.04 0.18 0.29 0.03 0.17 0.26 3 1 0.14 0.26 0.13 0.51 -0.16 -0.31 0.51 -0.16 -0.30 4 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 1 0.03 0.00 0.06 -0.01 0.00 0.01 0.00 0.18 0.00 6 6 -0.04 0.03 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 7 1 0.41 0.21 0.02 0.04 -0.18 0.29 -0.03 0.17 -0.26 8 1 -0.38 0.00 -0.47 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 -0.26 0.13 0.51 0.16 -0.31 -0.51 -0.16 0.30 19 20 21 A A A Frequencies -- 3315.8289 3321.5621 3337.3074 Red. masses -- 1.1033 1.1057 1.0967 Frc consts -- 7.1473 7.1871 7.1969 IR Inten -- 2.9073 35.3747 16.5166 Raman Activ -- 135.2904 39.4478 112.2577 Depolar (P) -- 0.4530 0.7500 0.2546 Depolar (U) -- 0.6235 0.8571 0.4059 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.05 -0.01 0.03 0.06 0.02 -0.01 -0.02 2 1 0.11 0.32 0.52 -0.11 -0.32 -0.52 0.03 0.07 0.11 3 1 -0.22 0.06 0.12 0.28 -0.08 -0.15 -0.17 0.04 0.09 4 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 5 1 0.00 -0.29 0.00 0.00 0.00 0.00 0.00 0.94 0.00 6 6 -0.01 -0.03 0.05 -0.01 -0.03 0.06 -0.02 -0.01 0.02 7 1 -0.11 0.32 -0.52 -0.11 0.32 -0.52 -0.03 0.07 -0.11 8 1 0.00 0.02 0.00 0.01 0.00 0.01 0.00 0.01 0.00 9 1 0.22 0.06 -0.12 0.28 0.08 -0.15 0.17 0.04 -0.09 ------------------- - 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 -- 47.36982 161.85784 193.81386 X 0.99999 0.00000 0.00491 Y 0.00000 1.00000 0.00000 Z -0.00491 0.00000 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.82846 0.53512 0.44689 Rotational constants (GHZ): 38.09897 11.15016 9.31172 1 imaginary frequencies ignored. Zero-point vibrational energy 209542.4 (Joules/Mol) 50.08184 (Kcal/Mol) Vibrational temperatures: 909.87 933.44 1374.06 1459.84 1480.23 (Kelvin) 1573.52 1634.37 1709.84 1870.90 1877.81 2210.01 2294.48 2408.09 2429.47 2536.40 4673.54 4677.02 4770.73 4778.98 4801.64 Zero-point correction= 0.079810 (Hartree/Particle) Thermal correction to Energy= 0.083133 Thermal correction to Enthalpy= 0.084077 Thermal correction to Gibbs Free Energy= 0.055398 Sum of electronic and zero-point Energies= -116.172680 Sum of electronic and thermal Energies= -116.169357 Sum of electronic and thermal Enthalpies= -116.168413 Sum of electronic and thermal Free Energies= -116.197092 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.167 10.263 60.361 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.136 Rotational 0.889 2.981 21.924 Vibrational 50.389 4.301 1.302 Q Log10(Q) Ln(Q) Total Bot 0.330111D-25 -25.481339 -58.672952 Total V=0 0.169380D+12 11.228862 25.855410 Vib (Bot) 0.223227D-36 -36.651253 -84.392629 Vib (V=0) 0.114538D+01 0.058948 0.135733 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107166D+08 7.030057 16.187304 Rotational 0.137993D+05 4.139857 9.532372 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003119 0.000001365 0.000000082 2 1 -0.000000066 -0.000000161 -0.000000216 3 1 0.000000068 -0.000000078 -0.000000163 4 6 -0.000000162 0.000000825 0.000000993 5 1 0.000000101 0.000000027 -0.000000118 6 6 -0.000002617 0.000001106 -0.000000441 7 1 0.000000086 -0.000000261 0.000000137 8 1 -0.000000550 -0.000003065 -0.000000338 9 1 0.000000020 0.000000242 0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003119 RMS 0.000001083 1\1\GINC-ODYSSEY\Freq\RHF\3-21G\C3H6\VVV900\26-Feb-2015\0\\# opt=(calc 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00000010,-0.00000003,0.00000012,0.00000262,-0.00000111,0.00000044,-0.0 0000009,0.00000026,-0.00000014,0.00000055,0.00000306,0.00000034,-0.000 00002,-0.00000024,-0.00000006\\\@ THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 26 16:26:31 2015.