Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124488/Gau-5034.inp" -scrdir="/scratch/webmo-13362/124488/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 5035. 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: EM64L-G09RevD.01 24-Apr-2013 20-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- C4H4 Td tetrahedrane -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 3 B5 2 A4 1 D3 0 H 2 B6 1 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.47922 B2 1.47922 B3 1.47922 B4 1.07302 B5 1.07302 B6 1.07302 B7 1.07302 A1 60. A2 60. A3 144.73561 A4 144.73561 A5 144.73561 A6 144.73561 D1 70.52878 D2 144.73561 D3 -144.73561 D4 -144.73561 D5 144.73561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4792 estimate D2E/DX2 ! ! R2 R(1,3) 1.4792 estimate D2E/DX2 ! ! R3 R(1,4) 1.4792 estimate D2E/DX2 ! ! R4 R(1,8) 1.073 estimate D2E/DX2 ! ! R5 R(2,3) 1.4792 estimate D2E/DX2 ! ! R6 R(2,4) 1.4792 estimate D2E/DX2 ! ! R7 R(2,7) 1.073 estimate D2E/DX2 ! ! R8 R(3,4) 1.4792 estimate D2E/DX2 ! ! R9 R(3,6) 1.073 estimate D2E/DX2 ! ! R10 R(4,5) 1.073 estimate D2E/DX2 ! ! A1 A(2,1,8) 144.7356 estimate D2E/DX2 ! ! A2 A(3,1,8) 144.7356 estimate D2E/DX2 ! ! A3 A(4,1,8) 144.7356 estimate D2E/DX2 ! ! A4 A(1,2,7) 144.7356 estimate D2E/DX2 ! ! A5 A(3,2,7) 144.7356 estimate D2E/DX2 ! ! A6 A(4,2,7) 144.7356 estimate D2E/DX2 ! ! A7 A(1,3,6) 144.7356 estimate D2E/DX2 ! ! A8 A(2,3,6) 144.7356 estimate D2E/DX2 ! ! A9 A(4,3,6) 144.7356 estimate D2E/DX2 ! ! A10 A(1,4,5) 144.7356 estimate D2E/DX2 ! ! A11 A(2,4,5) 144.7356 estimate D2E/DX2 ! ! A12 A(3,4,5) 144.7356 estimate D2E/DX2 ! ! D1 D(8,1,2,7) 0.0 estimate D2E/DX2 ! ! D2 D(8,1,3,6) 0.0 estimate D2E/DX2 ! ! D3 D(8,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(7,2,3,6) 0.0 estimate D2E/DX2 ! ! D5 D(7,2,4,5) 0.0 estimate D2E/DX2 ! ! D6 D(6,3,4,5) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.479218 3 6 0 1.281041 0.000000 0.739609 4 6 0 0.427014 1.207777 0.739609 5 1 0 0.427014 2.280799 0.739609 6 1 0 2.292695 -0.357674 0.739609 7 1 0 -0.505827 -0.357674 2.355337 8 1 0 -0.505827 -0.357674 -0.876119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479218 0.000000 3 C 1.479218 1.479218 0.000000 4 C 1.479218 1.479218 1.479218 0.000000 5 H 2.435448 2.435448 2.435448 1.073022 0.000000 6 H 2.435448 2.435448 1.073022 2.435448 3.231456 7 H 2.435448 1.073022 2.435448 2.435448 3.231456 8 H 1.073022 2.435448 2.435448 2.435448 3.231456 6 7 8 6 H 0.000000 7 H 3.231456 0.000000 8 H 3.231456 3.231456 0.000000 Stoichiometry C4H4 Framework group TD[4C3(.CH)] Deg. of freedom 2 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522983 0.522983 0.522983 2 6 0 -0.522983 -0.522983 0.522983 3 6 0 -0.522983 0.522983 -0.522983 4 6 0 0.522983 -0.522983 -0.522983 5 1 0 1.142492 -1.142492 -1.142492 6 1 0 -1.142492 1.142492 -1.142492 7 1 0 -1.142492 -1.142492 1.142492 8 1 0 1.142492 1.142492 1.142492 --------------------------------------------------------------------- Rotational constants (GHZ): 13.7401952 13.7401952 13.7401952 Standard basis: 6-31G(d) (6D, 7F) There are 17 symmetry adapted cartesian basis functions of A symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 17 symmetry adapted cartesian basis functions of B3 symmetry. There are 17 symmetry adapted basis functions of A symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. There are 17 symmetry adapted basis functions of B3 symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 105.7348448461 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 1.47D-03 NBF= 17 17 17 17 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 17 17 17 17 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) Virtual (T1) (T1) (T1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=3682727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -154.636687031 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0098 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) Virtual (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.19911 -10.19850 -10.19850 -10.19850 -0.98047 Alpha occ. eigenvalues -- -0.58560 -0.58560 -0.58560 -0.52533 -0.38577 Alpha occ. eigenvalues -- -0.38577 -0.38577 -0.22039 -0.22039 Alpha virt. eigenvalues -- 0.11977 0.13835 0.13835 0.13835 0.16519 Alpha virt. eigenvalues -- 0.16519 0.16519 0.25151 0.25151 0.25151 Alpha virt. eigenvalues -- 0.46163 0.55394 0.55394 0.56244 0.56244 Alpha virt. eigenvalues -- 0.56244 0.70244 0.70244 0.70244 0.78449 Alpha virt. eigenvalues -- 0.82593 0.82593 0.82593 0.93454 0.93454 Alpha virt. eigenvalues -- 0.93454 1.37352 1.37352 1.37352 1.46014 Alpha virt. eigenvalues -- 1.52016 1.52016 1.52016 1.66440 1.66440 Alpha virt. eigenvalues -- 2.05622 2.05622 2.05622 2.07399 2.07399 Alpha virt. eigenvalues -- 2.07399 2.20727 2.28674 2.28674 2.75596 Alpha virt. eigenvalues -- 2.75596 2.75596 2.77466 2.77466 2.77466 Alpha virt. eigenvalues -- 4.09642 4.43403 4.43403 4.43403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.065090 0.255562 0.255562 0.255562 -0.022063 -0.022063 2 C 0.255562 5.065090 0.255562 0.255562 -0.022063 -0.022063 3 C 0.255562 0.255562 5.065090 0.255562 -0.022063 0.377922 4 C 0.255562 0.255562 0.255562 5.065090 0.377922 -0.022063 5 H -0.022063 -0.022063 -0.022063 0.377922 0.547467 -0.000902 6 H -0.022063 -0.022063 0.377922 -0.022063 -0.000902 0.547467 7 H -0.022063 0.377922 -0.022063 -0.022063 -0.000902 -0.000902 8 H 0.377922 -0.022063 -0.022063 -0.022063 -0.000902 -0.000902 7 8 1 C -0.022063 0.377922 2 C 0.377922 -0.022063 3 C -0.022063 -0.022063 4 C -0.022063 -0.022063 5 H -0.000902 -0.000902 6 H -0.000902 -0.000902 7 H 0.547467 -0.000902 8 H -0.000902 0.547467 Mulliken charges: 1 1 C -0.143508 2 C -0.143508 3 C -0.143508 4 C -0.143508 5 H 0.143508 6 H 0.143508 7 H 0.143508 8 H 0.143508 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 Electronic spatial extent (au): = 176.2311 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.4045 YY= -22.4045 ZZ= -22.4045 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 4.3979 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -79.7525 YYYY= -79.7525 ZZZZ= -79.7525 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -21.4108 XXZZ= -21.4108 YYZZ= -21.4108 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.057348448461D+02 E-N=-5.690897410950D+02 KE= 1.531291574292D+02 Symmetry A KE= 4.231058543416D+01 Symmetry B1 KE= 3.693952399834D+01 Symmetry B2 KE= 3.693952399834D+01 Symmetry B3 KE= 3.693952399834D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055416 -0.000039185 -0.000095983 2 6 -0.000055416 -0.000039185 0.000095983 3 6 0.000110832 -0.000039185 0.000000000 4 6 0.000000000 0.000117555 0.000000000 5 1 0.000000000 -0.000055897 0.000000000 6 1 -0.000052700 0.000018632 0.000000000 7 1 0.000026350 0.000018632 -0.000045640 8 1 0.000026350 0.000018632 0.000045640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117555 RMS 0.000053141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055897 RMS 0.000024127 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02850 0.02850 0.04033 0.04033 0.04033 Eigenvalues --- 0.16000 0.16000 0.16000 0.28645 0.28645 Eigenvalues --- 0.31939 0.31939 0.31939 0.34659 0.36851 Eigenvalues --- 0.36851 0.36851 0.36851 RFO step: Lambda=-4.48839503D-08 EMin= 2.84974240D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004387 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.66D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79532 0.00003 0.00000 0.00007 0.00007 2.79539 R2 2.79532 0.00003 0.00000 0.00007 0.00007 2.79539 R3 2.79532 0.00003 0.00000 0.00007 0.00007 2.79539 R4 2.02772 -0.00006 0.00000 -0.00015 -0.00015 2.02757 R5 2.79532 0.00003 0.00000 0.00007 0.00007 2.79539 R6 2.79532 0.00003 0.00000 0.00007 0.00007 2.79539 R7 2.02772 -0.00006 0.00000 -0.00015 -0.00015 2.02757 R8 2.79532 0.00003 0.00000 0.00007 0.00007 2.79539 R9 2.02772 -0.00006 0.00000 -0.00015 -0.00015 2.02757 R10 2.02772 -0.00006 0.00000 -0.00015 -0.00015 2.02757 A1 2.52611 0.00000 0.00000 0.00000 0.00000 2.52611 A2 2.52611 0.00000 0.00000 0.00000 0.00000 2.52611 A3 2.52611 0.00000 0.00000 0.00000 0.00000 2.52611 A4 2.52611 0.00000 0.00000 0.00000 0.00000 2.52611 A5 2.52611 0.00000 0.00000 0.00000 0.00000 2.52611 A6 2.52611 0.00000 0.00000 0.00000 0.00000 2.52611 A7 2.52611 0.00000 0.00000 0.00000 0.00000 2.52611 A8 2.52611 0.00000 0.00000 0.00000 0.00000 2.52611 A9 2.52611 0.00000 0.00000 0.00000 0.00000 2.52611 A10 2.52611 0.00000 0.00000 0.00000 0.00000 2.52611 A11 2.52611 0.00000 0.00000 0.00000 0.00000 2.52611 A12 2.52611 0.00000 0.00000 0.00000 0.00000 2.52611 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000107 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-2.244198D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4792 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4792 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4792 -DE/DX = 0.0 ! ! R4 R(1,8) 1.073 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.4792 -DE/DX = 0.0 ! ! R6 R(2,4) 1.4792 -DE/DX = 0.0 ! ! R7 R(2,7) 1.073 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.4792 -DE/DX = 0.0 ! ! R9 R(3,6) 1.073 -DE/DX = -0.0001 ! ! R10 R(4,5) 1.073 -DE/DX = -0.0001 ! ! A1 A(2,1,8) 144.7356 -DE/DX = 0.0 ! ! A2 A(3,1,8) 144.7356 -DE/DX = 0.0 ! ! A3 A(4,1,8) 144.7356 -DE/DX = 0.0 ! ! A4 A(1,2,7) 144.7356 -DE/DX = 0.0 ! ! A5 A(3,2,7) 144.7356 -DE/DX = 0.0 ! ! A6 A(4,2,7) 144.7356 -DE/DX = 0.0 ! ! A7 A(1,3,6) 144.7356 -DE/DX = 0.0 ! ! A8 A(2,3,6) 144.7356 -DE/DX = 0.0 ! ! A9 A(4,3,6) 144.7356 -DE/DX = 0.0 ! ! A10 A(1,4,5) 144.7356 -DE/DX = 0.0 ! ! A11 A(2,4,5) 144.7356 -DE/DX = 0.0 ! ! A12 A(3,4,5) 144.7356 -DE/DX = 0.0 ! ! D1 D(8,1,2,7) 0.0 -DE/DX = 0.0 ! ! D2 D(8,1,3,6) 0.0 -DE/DX = 0.0 ! ! D3 D(8,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(7,2,3,6) 0.0 -DE/DX = 0.0 ! ! D5 D(7,2,4,5) 0.0 -DE/DX = 0.0 ! ! D6 D(6,3,4,5) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.479218 3 6 0 1.281041 0.000000 0.739609 4 6 0 0.427014 1.207777 0.739609 5 1 0 0.427014 2.280799 0.739609 6 1 0 2.292695 -0.357674 0.739609 7 1 0 -0.505827 -0.357674 2.355337 8 1 0 -0.505827 -0.357674 -0.876119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479218 0.000000 3 C 1.479218 1.479218 0.000000 4 C 1.479218 1.479218 1.479218 0.000000 5 H 2.435448 2.435448 2.435448 1.073022 0.000000 6 H 2.435448 2.435448 1.073022 2.435448 3.231456 7 H 2.435448 1.073022 2.435448 2.435448 3.231456 8 H 1.073022 2.435448 2.435448 2.435448 3.231456 6 7 8 6 H 0.000000 7 H 3.231456 0.000000 8 H 3.231456 3.231456 0.000000 Stoichiometry C4H4 Framework group TD[4C3(.CH)] Deg. of freedom 2 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522983 0.522983 0.522983 2 6 0 -0.522983 -0.522983 0.522983 3 6 0 -0.522983 0.522983 -0.522983 4 6 0 0.522983 -0.522983 -0.522983 5 1 0 1.142492 -1.142492 -1.142492 6 1 0 -1.142492 1.142492 -1.142492 7 1 0 -1.142492 -1.142492 1.142492 8 1 0 1.142492 1.142492 1.142492 --------------------------------------------------------------------- Rotational constants (GHZ): 13.7401952 13.7401952 13.7401952 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,3,B5,2,A4,1,D3,0 H,2,B6,1,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 Variables: B1=1.47921844 B2=1.47921844 B3=1.47921844 B4=1.07302187 B5=1.07302187 B6=1.07302187 B7=1.07302187 A1=60. A2=60. A3=144.73561032 A4=144.73561032 A5=144.73561032 A6=144.73561032 D1=70.52877937 D2=144.73561032 D3=-144.73561032 D4=-144.73561032 D5=144.73561032 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C4H4\BESSELMAN\20-May-2017\0 \\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H4 Td tetrahedrane\\ 0,1\C,0.0000000001,0.,-0.0000000001\C,0.,-0.0000000001,1.4792184399\C, 1.2810407469,0.,0.7396092201\C,0.4270135824,1.2077767987,0.7396092201\ H,0.4270135824,2.2807986677,0.7396092201\H,2.2926954668,-0.3576739564, 0.7396092201\H,-0.5058273601,-0.3576739565,2.3553371272\H,-0.505827359 7,-0.3576739562,-0.8761186875\\Version=EM64L-G09RevD.01\State=1-A1\HF= -154.636687\RMSD=4.272e-09\RMSF=5.314e-05\Dipole=0.,0.,0.\Quadrupole=0 .,0.,0.,0.,0.,0.\PG=TD [4C3(.C1H1)]\\@ I LOVE THOSE WHO LONG FOR THE IMPOSSIBLE. -- GOETHE Job cpu time: 0 days 0 hours 0 minutes 17.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat May 20 12:23:19 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/124488/Gau-5035.chk" -------------------- C4H4 Td tetrahedrane -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0000000001,0.,-0.0000000001 C,0,-0.0000000001,-0.0000000001,1.47921844 C,0,1.2810407468,-0.0000000001,0.7396092201 C,0,0.4270135823,1.2077767987,0.7396092201 H,0,0.4270135823,2.2807986677,0.7396092202 H,0,2.2926954667,-0.3576739564,0.7396092202 H,0,-0.5058273602,-0.3576739565,2.3553371272 H,0,-0.5058273598,-0.3576739562,-0.8761186875 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4792 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4792 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4792 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.073 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4792 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.4792 calculate D2E/DX2 analytically ! ! R7 R(2,7) 1.073 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4792 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.073 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.073 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 144.7356 calculate D2E/DX2 analytically ! ! A2 A(3,1,8) 144.7356 calculate D2E/DX2 analytically ! ! A3 A(4,1,8) 144.7356 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 144.7356 calculate D2E/DX2 analytically ! ! A5 A(3,2,7) 144.7356 calculate D2E/DX2 analytically ! ! A6 A(4,2,7) 144.7356 calculate D2E/DX2 analytically ! ! A7 A(1,3,6) 144.7356 calculate D2E/DX2 analytically ! ! A8 A(2,3,6) 144.7356 calculate D2E/DX2 analytically ! ! A9 A(4,3,6) 144.7356 calculate D2E/DX2 analytically ! ! A10 A(1,4,5) 144.7356 calculate D2E/DX2 analytically ! ! A11 A(2,4,5) 144.7356 calculate D2E/DX2 analytically ! ! A12 A(3,4,5) 144.7356 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,7) 0.0 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(8,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(7,2,3,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(7,2,4,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(6,3,4,5) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.479218 3 6 0 1.281041 0.000000 0.739609 4 6 0 0.427014 1.207777 0.739609 5 1 0 0.427014 2.280799 0.739609 6 1 0 2.292695 -0.357674 0.739609 7 1 0 -0.505827 -0.357674 2.355337 8 1 0 -0.505827 -0.357674 -0.876119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479218 0.000000 3 C 1.479218 1.479218 0.000000 4 C 1.479218 1.479218 1.479218 0.000000 5 H 2.435448 2.435448 2.435448 1.073022 0.000000 6 H 2.435448 2.435448 1.073022 2.435448 3.231456 7 H 2.435448 1.073022 2.435448 2.435448 3.231456 8 H 1.073022 2.435448 2.435448 2.435448 3.231456 6 7 8 6 H 0.000000 7 H 3.231456 0.000000 8 H 3.231456 3.231456 0.000000 Stoichiometry C4H4 Framework group TD[4C3(.CH)] Deg. of freedom 2 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522983 0.522983 0.522983 2 6 0 -0.522983 -0.522983 0.522983 3 6 0 -0.522983 0.522983 -0.522983 4 6 0 0.522983 -0.522983 -0.522983 5 1 0 1.142492 -1.142492 -1.142492 6 1 0 -1.142492 1.142492 -1.142492 7 1 0 -1.142492 -1.142492 1.142492 8 1 0 1.142492 1.142492 1.142492 --------------------------------------------------------------------- Rotational constants (GHZ): 13.7401952 13.7401952 13.7401952 Standard basis: 6-31G(d) (6D, 7F) There are 17 symmetry adapted cartesian basis functions of A symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 17 symmetry adapted cartesian basis functions of B3 symmetry. There are 17 symmetry adapted basis functions of A symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. There are 17 symmetry adapted basis functions of B3 symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 105.7348448461 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 1.47D-03 NBF= 17 17 17 17 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 17 17 17 17 Initial guess from the checkpoint file: "/scratch/webmo-13362/124488/Gau-5035.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) Virtual (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) Keep R1 ints in memory in symmetry-blocked form, NReq=3682727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -154.636687031 A.U. after 1 cycles NFock= 1 Conv=0.51D-09 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 68 NOA= 14 NOB= 14 NVA= 54 NVB= 54 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=3650053. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 8.40D-15 1.11D-08 XBig12= 2.20D+01 2.85D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 8.40D-15 1.11D-08 XBig12= 5.24D+00 7.09D-01. 9 vectors produced by pass 2 Test12= 8.40D-15 1.11D-08 XBig12= 1.97D-01 1.20D-01. 9 vectors produced by pass 3 Test12= 8.40D-15 1.11D-08 XBig12= 2.15D-03 8.80D-03. 9 vectors produced by pass 4 Test12= 8.40D-15 1.11D-08 XBig12= 1.75D-05 1.20D-03. 9 vectors produced by pass 5 Test12= 8.40D-15 1.11D-08 XBig12= 9.39D-08 5.75D-05. 6 vectors produced by pass 6 Test12= 8.40D-15 1.11D-08 XBig12= 7.17D-10 6.60D-06. 3 vectors produced by pass 7 Test12= 8.40D-15 1.11D-08 XBig12= 2.72D-12 4.51D-07. 1 vectors produced by pass 8 Test12= 8.40D-15 1.11D-08 XBig12= 7.39D-15 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 64 with 9 vectors. Isotropic polarizability for W= 0.000000 31.53 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 (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) Virtual (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.19911 -10.19850 -10.19850 -10.19850 -0.98047 Alpha occ. eigenvalues -- -0.58560 -0.58560 -0.58560 -0.52533 -0.38577 Alpha occ. eigenvalues -- -0.38577 -0.38577 -0.22039 -0.22039 Alpha virt. eigenvalues -- 0.11977 0.13835 0.13835 0.13835 0.16519 Alpha virt. eigenvalues -- 0.16519 0.16519 0.25151 0.25151 0.25151 Alpha virt. eigenvalues -- 0.46163 0.55394 0.55394 0.56244 0.56244 Alpha virt. eigenvalues -- 0.56244 0.70244 0.70244 0.70244 0.78449 Alpha virt. eigenvalues -- 0.82593 0.82593 0.82593 0.93454 0.93454 Alpha virt. eigenvalues -- 0.93454 1.37352 1.37352 1.37352 1.46014 Alpha virt. eigenvalues -- 1.52016 1.52016 1.52016 1.66440 1.66440 Alpha virt. eigenvalues -- 2.05622 2.05622 2.05622 2.07399 2.07399 Alpha virt. eigenvalues -- 2.07399 2.20727 2.28674 2.28674 2.75596 Alpha virt. eigenvalues -- 2.75596 2.75596 2.77466 2.77466 2.77466 Alpha virt. eigenvalues -- 4.09642 4.43403 4.43403 4.43403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.065090 0.255562 0.255562 0.255562 -0.022063 -0.022063 2 C 0.255562 5.065090 0.255562 0.255562 -0.022063 -0.022063 3 C 0.255562 0.255562 5.065090 0.255562 -0.022063 0.377922 4 C 0.255562 0.255562 0.255562 5.065090 0.377922 -0.022063 5 H -0.022063 -0.022063 -0.022063 0.377922 0.547467 -0.000902 6 H -0.022063 -0.022063 0.377922 -0.022063 -0.000902 0.547467 7 H -0.022063 0.377922 -0.022063 -0.022063 -0.000902 -0.000902 8 H 0.377922 -0.022063 -0.022063 -0.022063 -0.000902 -0.000902 7 8 1 C -0.022063 0.377922 2 C 0.377922 -0.022063 3 C -0.022063 -0.022063 4 C -0.022063 -0.022063 5 H -0.000902 -0.000902 6 H -0.000902 -0.000902 7 H 0.547467 -0.000902 8 H -0.000902 0.547467 Mulliken charges: 1 1 C -0.143508 2 C -0.143508 3 C -0.143508 4 C -0.143508 5 H 0.143508 6 H 0.143508 7 H 0.143508 8 H 0.143508 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 APT charges: 1 1 C -0.106334 2 C -0.106334 3 C -0.106334 4 C -0.106334 5 H 0.106334 6 H 0.106334 7 H 0.106334 8 H 0.106334 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 Electronic spatial extent (au): = 176.2311 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.4045 YY= -22.4045 ZZ= -22.4045 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 4.3979 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -79.7525 YYYY= -79.7525 ZZZZ= -79.7525 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -21.4108 XXZZ= -21.4108 YYZZ= -21.4108 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.057348448461D+02 E-N=-5.690897414545D+02 KE= 1.531291575500D+02 Symmetry A KE= 4.231058546959D+01 Symmetry B1 KE= 3.693952402681D+01 Symmetry B2 KE= 3.693952402681D+01 Symmetry B3 KE= 3.693952402681D+01 Exact polarizability: 31.533 0.000 31.533 0.000 0.000 31.533 Approx polarizability: 46.711 0.000 46.711 0.000 0.000 46.711 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0007 -0.0005 -0.0005 39.0935 39.0935 39.0935 Low frequencies --- 579.8187 579.8188 774.8179 Diagonal vibrational polarizability: 2.8328119 2.8328120 2.8328119 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 E E T2 Frequencies -- 579.8187 579.8188 774.8179 Red. masses -- 1.4842 1.4842 1.1024 Frc consts -- 0.2940 0.2940 0.3899 IR Inten -- 0.0000 0.0000 62.1261 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.07 -0.08 0.04 0.04 0.03 0.02 0.02 2 6 0.00 0.07 0.07 0.08 -0.04 0.04 0.03 0.02 -0.02 3 6 0.00 -0.07 -0.07 0.08 0.04 -0.04 0.03 -0.02 0.02 4 6 0.00 0.07 -0.07 -0.08 -0.04 -0.04 0.03 -0.02 -0.02 5 1 0.00 -0.34 0.35 0.40 0.20 0.20 -0.38 -0.23 -0.23 6 1 0.00 0.34 0.35 -0.40 -0.20 0.20 -0.38 -0.23 0.23 7 1 0.00 -0.34 -0.35 -0.40 0.20 -0.20 -0.38 0.23 -0.23 8 1 0.00 0.34 -0.35 0.40 -0.20 -0.20 -0.38 0.23 0.23 4 5 6 T2 T2 E Frequencies -- 774.8179 774.8179 859.1461 Red. masses -- 1.1024 1.1024 2.4889 Frc consts -- 0.3899 0.3899 1.0824 IR Inten -- 62.1261 62.1261 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.02 0.02 0.02 0.03 0.15 -0.08 -0.07 2 6 0.02 0.03 -0.02 -0.02 -0.02 0.03 -0.15 0.08 -0.07 3 6 -0.02 0.03 -0.02 0.02 -0.02 0.03 -0.15 -0.08 0.07 4 6 -0.02 0.03 0.02 -0.02 0.02 0.03 0.15 0.08 0.07 5 1 -0.23 -0.38 0.23 -0.23 0.23 -0.38 0.38 0.19 0.19 6 1 -0.23 -0.38 -0.23 0.23 -0.23 -0.38 -0.38 -0.19 0.19 7 1 0.23 -0.38 -0.23 -0.23 -0.23 -0.38 -0.38 0.19 -0.19 8 1 0.23 -0.38 0.23 0.23 0.23 -0.38 0.38 -0.19 -0.19 7 8 9 E T1 T1 Frequencies -- 859.1461 886.7191 886.7191 Red. masses -- 2.4889 1.3658 1.3658 Frc consts -- 1.0824 0.6327 0.6327 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.13 0.06 0.00 -0.06 0.06 -0.06 0.00 2 6 0.00 0.13 0.13 0.06 0.00 0.06 -0.06 0.06 0.00 3 6 0.00 -0.13 -0.13 -0.06 0.00 0.06 0.06 0.06 0.00 4 6 0.00 0.13 -0.13 -0.06 0.00 -0.06 -0.06 -0.06 0.00 5 1 0.00 0.33 -0.33 0.35 0.00 0.35 0.35 0.35 0.00 6 1 0.00 -0.33 -0.33 0.35 0.00 -0.35 -0.35 -0.35 0.00 7 1 0.00 0.33 0.33 -0.35 0.00 -0.35 0.35 -0.35 0.00 8 1 0.00 -0.33 0.33 -0.35 0.00 0.35 -0.35 0.35 0.00 10 11 12 T1 T2 T2 Frequencies -- 886.7191 1166.2418 1166.2418 Red. masses -- 1.3658 5.6961 5.6961 Frc consts -- 0.6327 4.5646 4.5646 IR Inten -- 0.0000 1.6993 1.6993 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.06 -0.03 0.23 0.23 0.23 0.23 -0.03 2 6 0.00 -0.06 -0.06 -0.03 0.23 -0.23 -0.23 -0.23 -0.03 3 6 0.00 0.06 0.06 -0.03 -0.23 0.23 0.23 -0.23 -0.03 4 6 0.00 0.06 -0.06 -0.03 -0.23 -0.23 -0.23 0.23 -0.03 5 1 0.00 -0.35 0.35 0.37 -0.05 -0.05 -0.05 0.04 0.37 6 1 0.00 -0.35 -0.35 0.37 -0.05 0.05 0.05 -0.05 0.37 7 1 0.00 0.35 0.35 0.37 0.05 -0.05 -0.05 -0.05 0.37 8 1 0.00 0.35 -0.35 0.37 0.05 0.05 0.05 0.04 0.37 13 14 15 T2 A1 T2 Frequencies -- 1166.2418 1476.8671 3352.8594 Red. masses -- 5.6961 5.1445 1.0932 Frc consts -- 4.5646 6.6112 7.2409 IR Inten -- 1.6993 0.0000 5.9745 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 0.23 -0.18 -0.18 -0.18 0.02 0.02 0.02 2 6 0.23 -0.03 -0.23 0.18 0.18 -0.18 -0.03 -0.03 0.03 3 6 -0.23 -0.03 -0.23 0.18 -0.18 0.18 0.03 -0.03 0.03 4 6 -0.23 -0.03 0.23 -0.18 0.18 0.18 -0.02 0.02 0.02 5 1 -0.05 0.37 0.05 -0.23 0.23 0.23 0.27 -0.27 -0.27 6 1 -0.05 0.37 -0.04 0.23 -0.23 0.23 -0.30 0.30 -0.30 7 1 0.05 0.37 -0.04 0.23 0.23 -0.23 0.30 0.30 -0.30 8 1 0.05 0.37 0.05 -0.23 -0.23 -0.23 -0.27 -0.27 -0.27 16 17 18 T2 T2 A1 Frequencies -- 3352.8594 3352.8594 3390.5865 Red. masses -- 1.0932 1.0932 1.1348 Frc consts -- 7.2409 7.2409 7.6865 IR Inten -- 5.9745 5.9745 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.03 0.02 0.03 0.03 0.03 0.03 0.03 2 6 0.02 0.02 -0.02 0.02 0.03 -0.03 -0.03 -0.03 0.03 3 6 -0.02 0.02 -0.02 0.02 -0.03 0.03 -0.03 0.03 -0.03 4 6 -0.03 0.03 0.03 0.02 -0.03 -0.03 0.03 -0.03 -0.03 5 1 0.30 -0.30 -0.30 -0.29 0.29 0.29 -0.29 0.29 0.29 6 1 0.27 -0.27 0.27 -0.29 0.29 -0.29 0.29 -0.29 0.29 7 1 -0.27 -0.27 0.27 -0.29 -0.29 0.29 0.29 0.29 -0.29 8 1 -0.30 -0.31 -0.30 -0.29 -0.29 -0.29 -0.29 -0.29 -0.29 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 52.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 131.34757 131.34757 131.34757 X -0.25208 0.14209 0.95722 Y 0.95910 0.16832 0.22759 Z -0.12878 0.97544 -0.17871 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.65942 0.65942 0.65942 Rotational constants (GHZ): 13.74020 13.74020 13.74020 Zero-point vibrational energy 157233.0 (Joules/Mol) 37.57958 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 834.23 834.23 1114.79 1114.79 1114.79 (Kelvin) 1236.12 1236.12 1275.79 1275.79 1275.79 1677.96 1677.96 1677.96 2124.88 4824.01 4824.01 4824.01 4878.29 Zero-point correction= 0.059887 (Hartree/Particle) Thermal correction to Energy= 0.063679 Thermal correction to Enthalpy= 0.064624 Thermal correction to Gibbs Free Energy= 0.037180 Sum of electronic and zero-point Energies= -154.576800 Sum of electronic and thermal Energies= -154.573008 Sum of electronic and thermal Enthalpies= -154.572063 Sum of electronic and thermal Free Energies= -154.599507 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 39.959 13.628 57.759 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.771 Rotational 0.889 2.981 17.405 Vibrational 38.182 7.666 2.583 Vibration 1 0.936 1.075 0.486 Vibration 2 0.936 1.075 0.486 Q Log10(Q) Ln(Q) Total Bot 0.791042D-17 -17.101801 -39.378351 Total V=0 0.278092D+11 10.444189 24.048634 Vib (Bot) 0.377615D-27 -27.422951 -63.143678 Vib (Bot) 1 0.262858D+00 -0.580279 -1.336142 Vib (Bot) 2 0.262858D+00 -0.580279 -1.336143 Vib (V=0) 0.132751D+01 0.123039 0.283307 Vib (V=0) 1 0.106488D+01 0.027302 0.062866 Vib (V=0) 2 0.106488D+01 0.027302 0.062866 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.147520D+08 7.168852 16.506892 Rotational 0.142003D+04 3.152298 7.258435 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055419 -0.000039187 -0.000095989 2 6 -0.000055419 -0.000039187 0.000095989 3 6 0.000110839 -0.000039187 0.000000000 4 6 0.000000000 0.000117562 0.000000000 5 1 0.000000000 -0.000055896 0.000000000 6 1 -0.000052700 0.000018632 0.000000000 7 1 0.000026350 0.000018632 -0.000045639 8 1 0.000026350 0.000018632 0.000045639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117562 RMS 0.000053143 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055896 RMS 0.000024128 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00372 0.00372 0.01180 0.01180 0.01180 Eigenvalues --- 0.06313 0.06313 0.06313 0.26180 0.26180 Eigenvalues --- 0.26180 0.27477 0.31398 0.31398 0.39514 Eigenvalues --- 0.39577 0.39577 0.39577 Angle between quadratic step and forces= 9.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003842 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.89D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79532 0.00003 0.00000 0.00009 0.00009 2.79541 R2 2.79532 0.00003 0.00000 0.00009 0.00009 2.79541 R3 2.79532 0.00003 0.00000 0.00009 0.00009 2.79541 R4 2.02772 -0.00006 0.00000 -0.00014 -0.00014 2.02758 R5 2.79532 0.00003 0.00000 0.00009 0.00009 2.79541 R6 2.79532 0.00003 0.00000 0.00009 0.00009 2.79541 R7 2.02772 -0.00006 0.00000 -0.00014 -0.00014 2.02758 R8 2.79532 0.00003 0.00000 0.00009 0.00009 2.79541 R9 2.02772 -0.00006 0.00000 -0.00014 -0.00014 2.02758 R10 2.02772 -0.00006 0.00000 -0.00014 -0.00014 2.02758 A1 2.52611 0.00000 0.00000 0.00000 0.00000 2.52611 A2 2.52611 0.00000 0.00000 0.00000 0.00000 2.52611 A3 2.52611 0.00000 0.00000 0.00000 0.00000 2.52611 A4 2.52611 0.00000 0.00000 0.00000 0.00000 2.52611 A5 2.52611 0.00000 0.00000 0.00000 0.00000 2.52611 A6 2.52611 0.00000 0.00000 0.00000 0.00000 2.52611 A7 2.52611 0.00000 0.00000 0.00000 0.00000 2.52611 A8 2.52611 0.00000 0.00000 0.00000 0.00000 2.52611 A9 2.52611 0.00000 0.00000 0.00000 0.00000 2.52611 A10 2.52611 0.00000 0.00000 0.00000 0.00000 2.52611 A11 2.52611 0.00000 0.00000 0.00000 0.00000 2.52611 A12 2.52611 0.00000 0.00000 0.00000 0.00000 2.52611 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000085 0.001800 YES RMS Displacement 0.000038 0.001200 YES Predicted change in Energy=-2.253362D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4792 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4792 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4792 -DE/DX = 0.0 ! ! R4 R(1,8) 1.073 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.4792 -DE/DX = 0.0 ! ! R6 R(2,4) 1.4792 -DE/DX = 0.0 ! ! R7 R(2,7) 1.073 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.4792 -DE/DX = 0.0 ! ! R9 R(3,6) 1.073 -DE/DX = -0.0001 ! ! R10 R(4,5) 1.073 -DE/DX = -0.0001 ! ! A1 A(2,1,8) 144.7356 -DE/DX = 0.0 ! ! A2 A(3,1,8) 144.7356 -DE/DX = 0.0 ! ! A3 A(4,1,8) 144.7356 -DE/DX = 0.0 ! ! A4 A(1,2,7) 144.7356 -DE/DX = 0.0 ! ! A5 A(3,2,7) 144.7356 -DE/DX = 0.0 ! ! A6 A(4,2,7) 144.7356 -DE/DX = 0.0 ! ! A7 A(1,3,6) 144.7356 -DE/DX = 0.0 ! ! A8 A(2,3,6) 144.7356 -DE/DX = 0.0 ! ! A9 A(4,3,6) 144.7356 -DE/DX = 0.0 ! ! A10 A(1,4,5) 144.7356 -DE/DX = 0.0 ! ! A11 A(2,4,5) 144.7356 -DE/DX = 0.0 ! ! A12 A(3,4,5) 144.7356 -DE/DX = 0.0 ! ! D1 D(8,1,2,7) 0.0 -DE/DX = 0.0 ! ! D2 D(8,1,3,6) 0.0 -DE/DX = 0.0 ! ! D3 D(8,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(7,2,3,6) 0.0 -DE/DX = 0.0 ! ! D5 D(7,2,4,5) 0.0 -DE/DX = 0.0 ! ! 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starts as somebody's daydream. -- Larry Niven Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat May 20 12:23:22 2017.