Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385719/Gau-225565.inp" -scrdir="/scratch/webmo-1704971/385719/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 225566. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 10-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=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; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=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; 1/18=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; ----------- C3H4 allene ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 1.3073 0.06665 0. C 2.6146 0.13329 0. H 3.20696 -0.7817 0. H 3.11084 1.10379 0. H -0.54429 -0.02775 -0.94397 H -0.54429 -0.02775 0.94397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.309 estimate D2E/DX2 ! ! R2 R(1,6) 1.09 estimate D2E/DX2 ! ! R3 R(1,7) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.309 estimate D2E/DX2 ! ! R5 R(3,4) 1.09 estimate D2E/DX2 ! ! R6 R(3,5) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0 estimate D2E/DX2 ! ! A4 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A5 A(2,3,5) 120.0 estimate D2E/DX2 ! ! A6 A(4,3,5) 120.0 estimate D2E/DX2 ! ! A7 L(1,2,3,6,-1) 180.0 estimate D2E/DX2 ! ! A8 L(1,2,3,6,-2) 180.0 estimate D2E/DX2 ! ! D1 D(6,1,3,4) -90.0 estimate D2E/DX2 ! ! D2 D(6,1,3,5) 90.0 estimate D2E/DX2 ! ! D3 D(7,1,3,4) 90.0 estimate D2E/DX2 ! ! D4 D(7,1,3,5) -90.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 28 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 1.307302 0.066647 0.000000 3 6 0 2.614605 0.133294 0.000000 4 1 0 3.206959 -0.781702 0.000000 5 1 0 3.110836 1.103785 0.000000 6 1 0 -0.544293 -0.027748 -0.943968 7 1 0 -0.544293 -0.027748 0.943968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.309000 0.000000 3 C 2.618000 1.309000 0.000000 4 H 3.300855 2.080479 1.090000 0.000000 5 H 3.300855 2.080479 1.090000 1.887935 0.000000 6 H 1.090000 2.080479 3.300855 3.940991 3.940992 7 H 1.090000 2.080479 3.300855 3.940991 3.940992 6 7 6 H 0.000000 7 H 1.887935 0.000000 Stoichiometry C3H4 Framework group D2D[O(C),C2(C.C),2SGD(H2)] Deg. of freedom 3 Full point group D2D NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 1.309000 2 6 0 0.000000 0.000000 0.000000 3 6 0 0.000000 0.000000 -1.309000 4 1 0 -0.943968 0.000000 -1.854000 5 1 0 0.943968 0.000000 -1.854000 6 1 0 -0.000000 0.943968 1.854000 7 1 0 -0.000000 -0.943968 1.854000 --------------------------------------------------------------------- Rotational constants (GHZ): 140.6882434 8.9012018 8.9012018 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 55 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 symmetry adapted cartesian basis functions of B2 symmetry. There are 49 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 24 symmetry adapted basis functions of B2 symmetry. 105 basis functions, 158 primitive gaussians, 111 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 59.0848081231 Hartrees. NAtoms= 7 NActive= 7 NUniq= 3 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= 105 RedAO= T EigKep= 3.34D-06 NBF= 49 8 24 24 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 49 8 24 24 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (E) (E) (E) (E) Virtual (E) (E) (A1) (B2) (E) (E) (A1) (E) (E) (B2) (A1) (B2) (E) (E) (A1) (E) (E) (A1) (B2) (B2) (A1) (E) (E) (B2) (B1) (A1) (E) (E) (B2) (A2) (E) (E) (A1) (B2) (E) (E) (A1) (B2) (B1) (B2) (E) (E) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (E) (E) (A1) (B1) (B2) (A1) (A1) (E) (E) (B2) (E) (E) (A1) (B2) (E) (E) (A1) (E) (E) (B1) (A2) (B2) (E) (E) (A1) (B2) (B1) (E) (E) (B2) (E) (E) (B2) (A1) (E) (E) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=30463035. 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) = -116.697911358 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0053 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (E) (E) (E) (E) Virtual (E) (E) (A1) (B2) (E) (E) (A1) (E) (E) (B2) (B2) (E) (E) (A1) (A1) (B2) (E) (E) (A1) (B2) (A1) (B2) (E) (E) (A1) (B1) (E) (E) (E) (E) (A2) (B2) (A1) (B2) (E) (E) (A1) (B1) (B2) (E) (E) (B2) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (E) (E) (B1) (A1) (B2) (A1) (A1) (E) (E) (B2) (E) (E) (A1) (B2) (E) (E) (A1) (E) (E) (B1) (A2) (B2) (E) (E) (A1) (B1) (E) (E) (B2) (B2) (E) (E) (B2) (A1) (E) (E) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.19787 -10.18096 -10.18095 -0.79780 -0.71109 Alpha occ. eigenvalues -- -0.52477 -0.45673 -0.45246 -0.45246 -0.27552 Alpha occ. eigenvalues -- -0.27552 Alpha virt. eigenvalues -- -0.00431 -0.00431 0.01185 0.03116 0.05595 Alpha virt. eigenvalues -- 0.05595 0.06173 0.08761 0.08761 0.11181 Alpha virt. eigenvalues -- 0.14081 0.14883 0.14883 0.15904 0.19673 Alpha virt. eigenvalues -- 0.22493 0.24542 0.24542 0.28500 0.40720 Alpha virt. eigenvalues -- 0.45738 0.49010 0.49142 0.49142 0.50716 Alpha virt. eigenvalues -- 0.51241 0.55671 0.55671 0.61949 0.61949 Alpha virt. eigenvalues -- 0.62544 0.62812 0.64016 0.67071 0.67768 Alpha virt. eigenvalues -- 0.67768 0.76952 0.90482 0.90626 0.93264 Alpha virt. eigenvalues -- 0.93264 0.96228 0.99628 1.10039 1.10039 Alpha virt. eigenvalues -- 1.29611 1.36832 1.38256 1.38256 1.40467 Alpha virt. eigenvalues -- 1.69202 1.69202 1.78905 1.89502 1.89502 Alpha virt. eigenvalues -- 2.01250 2.02292 2.07317 2.09639 2.28060 Alpha virt. eigenvalues -- 2.33349 2.33349 2.47650 2.58471 2.58471 Alpha virt. eigenvalues -- 2.70510 2.76608 2.87947 2.87947 3.05178 Alpha virt. eigenvalues -- 3.05371 3.05371 3.18214 3.24690 3.25765 Alpha virt. eigenvalues -- 3.28559 3.28559 3.30403 3.39893 3.41263 Alpha virt. eigenvalues -- 3.41263 3.42353 3.48797 3.71380 3.71380 Alpha virt. eigenvalues -- 3.73279 3.79585 4.10680 4.10680 4.39529 Alpha virt. eigenvalues -- 4.78905 23.63727 23.93401 24.50762 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.293118 0.644860 -0.301425 -0.009829 -0.009829 0.391105 2 C 0.644860 4.466360 0.644860 -0.024971 -0.024971 -0.024971 3 C -0.301425 0.644860 5.293118 0.391105 0.391105 -0.009829 4 H -0.009829 -0.024971 0.391105 0.570202 -0.039923 -0.000093 5 H -0.009829 -0.024971 0.391105 -0.039923 0.570202 -0.000093 6 H 0.391105 -0.024971 -0.009829 -0.000093 -0.000093 0.570202 7 H 0.391105 -0.024971 -0.009829 -0.000093 -0.000093 -0.039923 7 1 C 0.391105 2 C -0.024971 3 C -0.009829 4 H -0.000093 5 H -0.000093 6 H -0.039923 7 H 0.570202 Mulliken charges: 1 1 C -0.399105 2 C 0.343804 3 C -0.399105 4 H 0.113601 5 H 0.113601 6 H 0.113601 7 H 0.113601 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.171902 2 C 0.343804 3 C -0.171902 Electronic spatial extent (au): = 176.3777 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= -19.6295 YY= -19.6295 ZZ= -16.0522 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1924 YY= -1.1924 ZZ= 2.3848 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= -3.8694 XZZ= -0.0000 YZZ= -0.0000 YYZ= 3.8694 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.0461 YYYY= -31.0461 ZZZZ= -181.8725 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.1755 XXZZ= -35.4539 YYZZ= -35.4539 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.908480812307D+01 E-N=-3.883251119049D+02 KE= 1.160795150117D+02 Symmetry A1 KE= 1.077062636441D+02 Symmetry A2 KE= 6.473209167820D-32 Symmetry B1 KE= 4.186625683774D+00 Symmetry B2 KE= 4.186625683774D+00 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 0.009879711 0.000503672 -0.000000000 2 6 0.000000000 0.000000000 -0.000000000 3 6 -0.009879711 -0.000503672 0.000000000 4 1 0.000424420 0.004964769 -0.000000000 5 1 0.000927119 -0.004895867 -0.000000000 6 1 -0.000675770 -0.000034451 0.004936721 7 1 -0.000675770 -0.000034451 -0.004936721 ------------------------------------------------------------------- Cartesian Forces: Max 0.009879711 RMS 0.003748276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008539247 RMS 0.003805058 Search for a local minimum. Step number 1 out of a maximum of 28 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.64754 R2 0.00000 0.34813 R3 0.00000 0.00000 0.34813 R4 0.00000 0.00000 0.00000 0.64754 R5 0.00000 0.00000 0.00000 0.00000 0.34813 R6 0.00000 0.00000 0.00000 0.00000 0.00000 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.34813 A1 0.00000 0.16000 A2 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 A6 A7 A8 D1 A5 0.16000 A6 0.00000 0.16000 A7 0.00000 0.00000 0.03293 A8 0.00000 0.00000 0.00000 0.03293 D1 0.00000 0.00000 0.00000 0.00000 0.00230 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D2 D3 D4 D2 0.00230 D3 0.00000 0.00230 D4 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.03293 0.03293 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.64754 0.64754 RFO step: Lambda=-7.31022681D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01196196 RMS(Int)= 0.00010019 Iteration 2 RMS(Cart)= 0.00011064 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.49D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47365 -0.00854 0.00000 -0.01317 -0.01317 2.46048 R2 2.05980 -0.00394 0.00000 -0.01129 -0.01129 2.04852 R3 2.05980 -0.00394 0.00000 -0.01129 -0.01129 2.04852 R4 2.47365 -0.00854 0.00000 -0.01317 -0.01317 2.46048 R5 2.05980 -0.00394 0.00000 -0.01129 -0.01129 2.04852 R6 2.05980 -0.00394 0.00000 -0.01129 -0.01129 2.04852 A1 2.09440 0.00210 0.00000 0.01305 0.01305 2.10744 A2 2.09440 0.00210 0.00000 0.01305 0.01305 2.10744 A3 2.09440 -0.00419 0.00000 -0.02609 -0.02609 2.06830 A4 2.09440 0.00210 0.00000 0.01305 0.01305 2.10744 A5 2.09440 0.00210 0.00000 0.01305 0.01305 2.10744 A6 2.09440 -0.00419 0.00000 -0.02609 -0.02609 2.06830 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D2 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 D3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 -1.57080 -0.00000 0.00000 -0.00000 0.00000 -1.57080 Item Value Threshold Converged? Maximum Force 0.008539 0.000450 NO RMS Force 0.003805 0.000300 NO Maximum Displacement 0.023474 0.001800 NO RMS Displacement 0.011992 0.001200 NO Predicted change in Energy=-3.665742D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006961 0.000355 -0.000000 2 6 0 1.307302 0.066647 0.000000 3 6 0 2.607643 0.132939 -0.000000 4 1 0 3.208575 -0.769280 -0.000000 5 1 0 3.113707 1.091592 -0.000000 6 1 0 -0.546536 -0.027863 -0.931644 7 1 0 -0.546536 -0.027863 0.931644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.302030 0.000000 3 C 2.604059 1.302030 0.000000 4 H 3.292820 2.076923 1.084028 0.000000 5 H 3.292820 2.076923 1.084028 1.863288 0.000000 6 H 1.084028 2.076923 3.292820 3.939355 3.939355 7 H 1.084028 2.076923 3.292820 3.939355 3.939355 6 7 6 H 0.000000 7 H 1.863288 0.000000 Stoichiometry C3H4 Framework group D2D[O(C),C2(C.C),2SGD(H2)] Deg. of freedom 3 Full point group D2D NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 1.302030 2 6 0 0.000000 0.000000 0.000000 3 6 0 0.000000 0.000000 -1.302030 4 1 0 -0.931644 0.000000 -1.856246 5 1 0 0.931644 0.000000 -1.856246 6 1 0 -0.000000 0.931644 1.856246 7 1 0 -0.000000 -0.931644 1.856246 --------------------------------------------------------------------- Rotational constants (GHZ): 144.4348111 8.9722827 8.9722827 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 55 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 symmetry adapted cartesian basis functions of B2 symmetry. There are 49 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 24 symmetry adapted basis functions of B2 symmetry. 105 basis functions, 158 primitive gaussians, 111 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 59.3712546522 Hartrees. NAtoms= 7 NActive= 7 NUniq= 3 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= 105 RedAO= T EigKep= 3.17D-06 NBF= 49 8 24 24 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 49 8 24 24 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385719/Gau-225566.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) (B2) (A1) (A1) (B2) (A1) (B2) (E) (E) (E) (E) Virtual (E) (E) (A1) (B2) (E) (E) (A1) (E) (E) (B2) (B2) (E) (E) (A1) (A1) (B2) (E) (E) (A1) (B2) (A1) (B2) (E) (E) (A1) (B1) (E) (E) (E) (E) (A2) (B2) (A1) (B2) (E) (E) (A1) (B1) (B2) (E) (E) (B2) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (E) (E) (B1) (A1) (B2) (A1) (A1) (E) (E) (B2) (E) (E) (A1) (B2) (E) (E) (A1) (E) (E) (B1) (A2) (B2) (E) (E) (A1) (B1) (E) (E) (B2) (B2) (E) (E) (B2) (A1) (E) (E) (B2) (A1) (A1) (B2) (A1) ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=30463035. 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) = -116.698349018 A.U. after 8 cycles NFock= 8 Conv=0.10D-08 -V/T= 2.0047 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 0.003145832 0.000160376 0.000000000 2 6 -0.000000000 0.000000000 -0.000000000 3 6 -0.003145832 -0.000160376 0.000000000 4 1 0.001291624 0.000459273 -0.000000000 5 1 0.001331634 -0.000325538 -0.000000000 6 1 -0.001311629 -0.000066867 0.000392915 7 1 -0.001311629 -0.000066867 -0.000392915 ------------------------------------------------------------------- Cartesian Forces: Max 0.003145832 RMS 0.001141446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001815798 RMS 0.000777623 Search for a local minimum. Step number 2 out of a maximum of 28 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.38D-04 DEPred=-3.67D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 5.38D-02 DXNew= 5.0454D-01 1.6153D-01 Trust test= 1.19D+00 RLast= 5.38D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.65661 R2 0.01203 0.35786 R3 0.01203 0.00973 0.35786 R4 0.00907 0.01203 0.01203 0.65661 R5 0.01203 0.00973 0.00973 0.01203 0.35786 R6 0.01203 0.00973 0.00973 0.01203 0.00973 A1 0.00828 0.00265 0.00265 0.00828 0.00265 A2 0.00828 0.00265 0.00265 0.00828 0.00265 A3 -0.01655 -0.00529 -0.00529 -0.01655 -0.00529 A4 0.00828 0.00265 0.00265 0.00828 0.00265 A5 0.00828 0.00265 0.00265 0.00828 0.00265 A6 -0.01655 -0.00529 -0.00529 -0.01655 -0.00529 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D4 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 R6 A1 A2 A3 A4 R6 0.35786 A1 0.00265 0.15642 A2 0.00265 -0.00358 0.15642 A3 -0.00529 0.00716 0.00716 0.14567 A4 0.00265 -0.00358 -0.00358 0.00716 0.15642 A5 0.00265 -0.00358 -0.00358 0.00716 -0.00358 A6 -0.00529 0.00716 0.00716 -0.01433 0.00716 A7 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A8 0.00000 -0.00000 -0.00000 0.00000 -0.00000 D1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 D2 0.00000 -0.00000 -0.00000 0.00000 -0.00000 D3 -0.00000 0.00000 0.00000 -0.00000 0.00000 D4 -0.00000 0.00000 0.00000 -0.00000 0.00000 A5 A6 A7 A8 D1 A5 0.15642 A6 0.00716 0.14567 A7 -0.00000 0.00000 0.03293 A8 -0.00000 0.00000 0.00000 0.03293 D1 -0.00000 0.00000 0.00000 0.00000 0.00230 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D4 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D2 D3 D4 D2 0.00230 D3 -0.00000 0.00230 D4 -0.00000 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.03293 0.03293 Eigenvalues --- 0.11311 0.16000 0.16000 0.16000 0.34813 Eigenvalues --- 0.34813 0.34813 0.38360 0.64754 0.67302 RFO step: Lambda=-5.49723475D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.23365. Iteration 1 RMS(Cart)= 0.00685744 RMS(Int)= 0.00003006 Iteration 2 RMS(Cart)= 0.00003007 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.00D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.46048 -0.00052 -0.00308 0.00111 -0.00197 2.45851 R2 2.04852 0.00033 -0.00264 0.00300 0.00037 2.04888 R3 2.04852 0.00033 -0.00264 0.00300 0.00037 2.04888 R4 2.46048 -0.00052 -0.00308 0.00111 -0.00197 2.45851 R5 2.04852 0.00033 -0.00264 0.00300 0.00037 2.04888 R6 2.04852 0.00033 -0.00264 0.00300 0.00037 2.04888 A1 2.10744 0.00091 0.00305 0.00484 0.00789 2.11533 A2 2.10744 0.00091 0.00305 0.00484 0.00789 2.11533 A3 2.06830 -0.00182 -0.00610 -0.00968 -0.01578 2.05252 A4 2.10744 0.00091 0.00305 0.00484 0.00789 2.11533 A5 2.10744 0.00091 0.00305 0.00484 0.00789 2.11533 A6 2.06830 -0.00182 -0.00610 -0.00968 -0.01578 2.05252 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D2 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 D3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 -1.57080 -0.00000 0.00000 -0.00000 -0.00000 -1.57080 Item Value Threshold Converged? Maximum Force 0.001816 0.000450 NO RMS Force 0.000778 0.000300 NO Maximum Displacement 0.012467 0.001800 NO RMS Displacement 0.006860 0.001200 NO Predicted change in Energy=-4.490741D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008002 0.000408 -0.000000 2 6 0 1.307302 0.066647 -0.000000 3 6 0 2.606602 0.132886 -0.000000 4 1 0 3.214741 -0.764726 -0.000000 5 1 0 3.120304 1.087689 0.000000 6 1 0 -0.552918 -0.028188 -0.927410 7 1 0 -0.552918 -0.028188 0.927410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.300988 0.000000 3 C 2.601975 1.300988 0.000000 4 H 3.296756 2.080745 1.084222 0.000000 5 H 3.296756 2.080745 1.084222 1.854820 0.000000 6 H 1.084222 2.080745 3.296756 3.949408 3.949408 7 H 1.084222 2.080745 3.296756 3.949408 3.949408 6 7 6 H 0.000000 7 H 1.854820 0.000000 Stoichiometry C3H4 Framework group D2D[O(C),C2(C.C),2SGD(H2)] Deg. of freedom 3 Full point group D2D NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 1.300988 2 6 0 0.000000 0.000000 0.000000 3 6 0 0.000000 0.000000 -1.300988 4 1 0 -0.927410 0.000000 -1.862636 5 1 0 0.927410 0.000000 -1.862636 6 1 0 -0.000000 0.927410 1.862636 7 1 0 -0.000000 -0.927410 1.862636 --------------------------------------------------------------------- Rotational constants (GHZ): 145.7567085 8.9699206 8.9699206 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 55 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 symmetry adapted cartesian basis functions of B2 symmetry. There are 49 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 24 symmetry adapted basis functions of B2 symmetry. 105 basis functions, 158 primitive gaussians, 111 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 59.3838399699 Hartrees. NAtoms= 7 NActive= 7 NUniq= 3 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= 105 RedAO= T EigKep= 3.15D-06 NBF= 49 8 24 24 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 49 8 24 24 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385719/Gau-225566.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) (B2) (A1) (A1) (B2) (A1) (B2) (E) (E) (E) (E) Virtual (E) (E) (A1) (B2) (E) (E) (A1) (E) (E) (B2) (B2) (E) (E) (A1) (A1) (B2) (E) (E) (A1) (B2) (A1) (E) (E) (B2) (A1) (B1) (E) (E) (E) (E) (A2) (B2) (A1) (B2) (E) (E) (A1) (B2) (B1) (E) (E) (B2) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (E) (E) (B1) (A1) (B2) (A1) (A1) (E) (E) (B2) (E) (E) (A1) (B2) (E) (E) (A1) (E) (E) (B1) (A2) (B2) (E) (E) (A1) (B1) (E) (E) (B2) (B2) (E) (E) (B2) (A1) (E) (E) (B2) (A1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=30463035. 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) = -116.698399716 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0047 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 0.000492663 0.000025116 -0.000000000 2 6 -0.000000000 0.000000000 -0.000000000 3 6 -0.000492663 -0.000025116 0.000000000 4 1 0.000363705 -0.000174107 -0.000000000 5 1 0.000344113 0.000210192 -0.000000000 6 1 -0.000353909 -0.000018042 -0.000192399 7 1 -0.000353909 -0.000018042 0.000192399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492663 RMS 0.000232694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000348142 RMS 0.000212042 Search for a local minimum. Step number 3 out of a maximum of 28 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.07D-05 DEPred=-4.49D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-02 DXNew= 5.0454D-01 8.2426D-02 Trust test= 1.13D+00 RLast= 2.75D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.66596 R2 0.01854 0.36002 R3 0.01854 0.01190 0.36002 R4 0.01842 0.01854 0.01854 0.66596 R5 0.01854 0.01190 0.01190 0.01854 0.36002 R6 0.01854 0.01190 0.01190 0.01854 0.01190 A1 0.00615 -0.00092 -0.00092 0.00615 -0.00092 A2 0.00615 -0.00092 -0.00092 0.00615 -0.00092 A3 -0.01229 0.00183 0.00183 -0.01229 0.00183 A4 0.00615 -0.00092 -0.00092 0.00615 -0.00092 A5 0.00615 -0.00092 -0.00092 0.00615 -0.00092 A6 -0.01229 0.00183 0.00183 -0.01229 0.00183 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D4 0.00000 -0.00000 -0.00000 0.00000 -0.00000 R6 A1 A2 A3 A4 R6 0.36002 A1 -0.00092 0.15506 A2 -0.00092 -0.00494 0.15506 A3 0.00183 0.00988 0.00988 0.14024 A4 -0.00092 -0.00494 -0.00494 0.00988 0.15506 A5 -0.00092 -0.00494 -0.00494 0.00988 -0.00494 A6 0.00183 0.00988 0.00988 -0.01976 0.00988 A7 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A8 0.00000 0.00000 0.00000 -0.00000 0.00000 D1 0.00000 0.00000 0.00000 -0.00000 0.00000 D2 0.00000 -0.00000 -0.00000 0.00000 -0.00000 D3 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 D4 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A5 A6 A7 A8 D1 A5 0.15506 A6 0.00988 0.14024 A7 -0.00000 0.00000 0.03293 A8 0.00000 -0.00000 0.00000 0.03293 D1 0.00000 -0.00000 -0.00000 0.00000 0.00230 D2 -0.00000 0.00000 0.00000 0.00000 -0.00000 D3 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D4 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D2 D3 D4 D2 0.00230 D3 -0.00000 0.00230 D4 0.00000 0.00000 0.00230 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.03293 0.03293 Eigenvalues --- 0.09890 0.16000 0.16000 0.16000 0.34813 Eigenvalues --- 0.34813 0.34813 0.38693 0.64754 0.69499 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.64107523D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17758 -0.17758 Iteration 1 RMS(Cart)= 0.00145312 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.83D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45851 0.00022 -0.00035 0.00041 0.00006 2.45857 R2 2.04888 0.00035 0.00007 0.00085 0.00091 2.04980 R3 2.04888 0.00035 0.00007 0.00085 0.00091 2.04980 R4 2.45851 0.00022 -0.00035 0.00041 0.00006 2.45857 R5 2.04888 0.00035 0.00007 0.00085 0.00091 2.04980 R6 2.04888 0.00035 0.00007 0.00085 0.00091 2.04980 A1 2.11533 0.00014 0.00140 0.00000 0.00140 2.11674 A2 2.11533 0.00014 0.00140 0.00000 0.00140 2.11674 A3 2.05252 -0.00028 -0.00280 -0.00001 -0.00281 2.04972 A4 2.11533 0.00014 0.00140 0.00000 0.00140 2.11674 A5 2.11533 0.00014 0.00140 0.00000 0.00140 2.11674 A6 2.05252 -0.00028 -0.00280 -0.00001 -0.00281 2.04972 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D1 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D2 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 D3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 -1.57080 -0.00000 0.00000 -0.00000 0.00000 -1.57080 Item Value Threshold Converged? Maximum Force 0.000348 0.000450 YES RMS Force 0.000212 0.000300 YES Maximum Displacement 0.003032 0.001800 NO RMS Displacement 0.001453 0.001200 NO Predicted change in Energy=-1.820575D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007968 0.000406 -0.000000 2 6 0 1.307302 0.066647 -0.000000 3 6 0 2.606637 0.132887 -0.000000 4 1 0 3.216307 -0.764268 -0.000000 5 1 0 3.121908 1.087393 0.000000 6 1 0 -0.554503 -0.028269 -0.927033 7 1 0 -0.554503 -0.028269 0.927033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.301022 0.000000 3 C 2.602043 1.301022 0.000000 4 H 3.298206 2.081998 1.084705 0.000000 5 H 3.298206 2.081998 1.084705 1.854066 0.000000 6 H 1.084705 2.081998 3.298206 3.952226 3.952226 7 H 1.084705 2.081998 3.298206 3.952226 3.952226 6 7 6 H 0.000000 7 H 1.854066 0.000000 Stoichiometry C3H4 Framework group D2D[O(C),C2(C.C),2SGD(H2)] Deg. of freedom 3 Full point group D2D NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 1.301022 2 6 0 0.000000 0.000000 0.000000 3 6 0 0.000000 0.000000 -1.301022 4 1 0 -0.927033 0.000000 -1.864223 5 1 0 0.927033 0.000000 -1.864223 6 1 0 -0.000000 0.927033 1.864223 7 1 0 -0.000000 -0.927033 1.864223 --------------------------------------------------------------------- Rotational constants (GHZ): 145.8753214 8.9660112 8.9660112 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 55 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 symmetry adapted cartesian basis functions of B2 symmetry. There are 49 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 24 symmetry adapted basis functions of B2 symmetry. 105 basis functions, 158 primitive gaussians, 111 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 59.3721473756 Hartrees. NAtoms= 7 NActive= 7 NUniq= 3 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= 105 RedAO= T EigKep= 3.15D-06 NBF= 49 8 24 24 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 49 8 24 24 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385719/Gau-225566.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) (B2) (A1) (A1) (B2) (A1) (B2) (E) (E) (E) (E) Virtual (E) (E) (A1) (B2) (E) (E) (A1) (E) (E) (B2) (B2) (E) (E) (A1) (A1) (B2) (E) (E) (A1) (B2) (A1) (E) (E) (B2) (A1) (B1) (E) (E) (E) (E) (A2) (B2) (A1) (B2) (E) (E) (A1) (B2) (B1) (E) (E) (B2) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (E) (E) (B1) (A1) (B2) (A1) (A1) (E) (E) (B2) (E) (E) (A1) (B2) (E) (E) (A1) (E) (E) (B1) (A2) (B2) (E) (E) (A1) (B1) (E) (E) (B2) (B2) (E) (E) (B2) (A1) (E) (E) (B2) (A1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=30463035. 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) = -116.698401631 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0047 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 0.000001720 0.000000088 0.000000000 2 6 -0.000000000 -0.000000000 -0.000000000 3 6 -0.000001720 -0.000000088 0.000000000 4 1 0.000026995 -0.000037392 -0.000000000 5 1 0.000023052 0.000039944 -0.000000000 6 1 -0.000025024 -0.000001276 -0.000038718 7 1 -0.000025024 -0.000001276 0.000038718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039944 RMS 0.000020135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048390 RMS 0.000027074 Search for a local minimum. Step number 4 out of a maximum of 28 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.92D-06 DEPred=-1.82D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.20D-03 DXNew= 5.0454D-01 1.5595D-02 Trust test= 1.05D+00 RLast= 5.20D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.65600 R2 0.00902 0.35104 R3 0.00902 0.00292 0.35104 R4 0.00845 0.00902 0.00902 0.65600 R5 0.00902 0.00292 0.00292 0.00902 0.35104 R6 0.00902 0.00292 0.00292 0.00902 0.00292 A1 0.00541 -0.00163 -0.00163 0.00541 -0.00163 A2 0.00541 -0.00163 -0.00163 0.00541 -0.00163 A3 -0.01083 0.00327 0.00327 -0.01083 0.00327 A4 0.00541 -0.00163 -0.00163 0.00541 -0.00163 A5 0.00541 -0.00163 -0.00163 0.00541 -0.00163 A6 -0.01083 0.00327 0.00327 -0.01083 0.00327 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.35104 A1 -0.00163 0.15517 A2 -0.00163 -0.00483 0.15517 A3 0.00327 0.00966 0.00966 0.14067 A4 -0.00163 -0.00483 -0.00483 0.00966 0.15517 A5 -0.00163 -0.00483 -0.00483 0.00966 -0.00483 A6 0.00327 0.00966 0.00966 -0.01933 0.00966 A7 0.00000 0.00000 0.00000 -0.00000 0.00000 A8 0.00000 0.00000 0.00000 -0.00000 0.00000 D1 0.00000 0.00000 0.00000 -0.00000 0.00000 D2 0.00000 0.00000 0.00000 -0.00000 0.00000 D3 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 D4 0.00000 0.00000 0.00000 -0.00000 0.00000 A5 A6 A7 A8 D1 A5 0.15517 A6 0.00966 0.14067 A7 0.00000 -0.00000 0.03293 A8 0.00000 -0.00000 0.00000 0.03293 D1 0.00000 -0.00000 0.00000 0.00000 0.00230 D2 0.00000 -0.00000 0.00000 0.00000 0.00000 D3 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 D2 D3 D4 D2 0.00230 D3 -0.00000 0.00230 D4 0.00000 -0.00000 0.00230 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.03293 0.03293 Eigenvalues --- 0.10017 0.16000 0.16000 0.16000 0.34813 Eigenvalues --- 0.34813 0.34813 0.35838 0.64754 0.66772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.64583760D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15261 -0.17896 0.02635 Iteration 1 RMS(Cart)= 0.00008679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.83D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45857 0.00005 0.00006 0.00001 0.00007 2.45864 R2 2.04980 0.00005 0.00013 -0.00000 0.00013 2.04992 R3 2.04980 0.00005 0.00013 -0.00000 0.00013 2.04992 R4 2.45857 0.00005 0.00006 0.00001 0.00007 2.45864 R5 2.04980 0.00005 0.00013 -0.00000 0.00013 2.04992 R6 2.04980 0.00005 0.00013 -0.00000 0.00013 2.04992 A1 2.11674 0.00000 0.00001 0.00000 0.00001 2.11674 A2 2.11674 0.00000 0.00001 0.00000 0.00001 2.11674 A3 2.04972 -0.00000 -0.00001 -0.00000 -0.00001 2.04970 A4 2.11674 0.00000 0.00001 0.00000 0.00001 2.11674 A5 2.11674 0.00000 0.00001 0.00000 0.00001 2.11674 A6 2.04972 -0.00000 -0.00001 -0.00000 -0.00001 2.04970 A7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D2 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 D3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 -1.57080 -0.00000 0.00000 -0.00000 0.00000 -1.57080 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000150 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-1.474831D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.301 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0847 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0847 -DE/DX = 0.0 ! ! R4 R(2,3) 1.301 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0847 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0847 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.28 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.28 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.44 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.28 -DE/DX = 0.0 ! ! A5 A(2,3,5) 121.28 -DE/DX = 0.0 ! ! A6 A(4,3,5) 117.44 -DE/DX = 0.0 ! ! A7 L(1,2,3,6,-1) 180.0 -DE/DX = 0.0 ! ! A8 L(1,2,3,6,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(6,1,3,4) -90.0 -DE/DX = 0.0 ! ! D2 D(6,1,3,5) 90.0 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) 90.0 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) -90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007968 0.000406 0.000000 2 6 0 1.307302 0.066647 -0.000000 3 6 0 2.606637 0.132887 -0.000000 4 1 0 3.216307 -0.764268 -0.000000 5 1 0 3.121908 1.087393 0.000000 6 1 0 -0.554503 -0.028269 -0.927033 7 1 0 -0.554503 -0.028269 0.927033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.301022 0.000000 3 C 2.602043 1.301022 0.000000 4 H 3.298206 2.081998 1.084705 0.000000 5 H 3.298206 2.081998 1.084705 1.854066 0.000000 6 H 1.084705 2.081998 3.298206 3.952226 3.952226 7 H 1.084705 2.081998 3.298206 3.952226 3.952226 6 7 6 H 0.000000 7 H 1.854066 0.000000 Stoichiometry C3H4 Framework group D2D[O(C),C2(C.C),2SGD(H2)] Deg. of freedom 3 Full point group D2D NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 1.301022 2 6 0 0.000000 0.000000 0.000000 3 6 0 0.000000 0.000000 -1.301022 4 1 0 -0.927033 0.000000 -1.864223 5 1 0 0.927033 0.000000 -1.864223 6 1 0 -0.000000 0.927033 1.864223 7 1 0 -0.000000 -0.927033 1.864223 --------------------------------------------------------------------- Rotational constants (GHZ): 145.8753214 8.9660112 8.9660112 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (E) (E) (E) (E) Virtual (E) (E) (A1) (B2) (E) (E) (A1) (E) (E) (B2) (B2) (E) (E) (A1) (A1) (B2) (E) (E) (A1) (B2) (A1) (E) (E) (B2) (A1) (B1) (E) (E) (E) (E) (A2) (B2) (A1) (B2) (E) (E) (A1) (B2) (B1) (E) (E) (B2) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (E) (E) (B1) (A1) (B2) (A1) (A1) (E) (E) (B2) (E) (E) (A1) (B2) (E) (E) (A1) (E) (E) (B1) (A2) (B2) (E) (E) (A1) (B1) (E) (E) (B2) (B2) (E) (E) (B2) (A1) (E) (E) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.19609 -10.17861 -10.17860 -0.79957 -0.71257 Alpha occ. eigenvalues -- -0.52930 -0.46229 -0.45072 -0.45072 -0.27621 Alpha occ. eigenvalues -- -0.27621 Alpha virt. eigenvalues -- -0.00367 -0.00367 0.01201 0.03058 0.05666 Alpha virt. eigenvalues -- 0.05666 0.06169 0.08776 0.08776 0.11276 Alpha virt. eigenvalues -- 0.14564 0.14918 0.14918 0.16346 0.19673 Alpha virt. eigenvalues -- 0.22503 0.24661 0.24661 0.29064 0.40672 Alpha virt. eigenvalues -- 0.45929 0.48695 0.48695 0.49227 0.50637 Alpha virt. eigenvalues -- 0.51310 0.55569 0.55569 0.61879 0.61879 Alpha virt. eigenvalues -- 0.62773 0.63595 0.64841 0.67050 0.67883 Alpha virt. eigenvalues -- 0.67883 0.77007 0.90604 0.90770 0.93873 Alpha virt. eigenvalues -- 0.93873 0.97247 0.99148 1.11341 1.11341 Alpha virt. eigenvalues -- 1.29414 1.36950 1.38704 1.38704 1.40949 Alpha virt. eigenvalues -- 1.71248 1.71248 1.77821 1.87989 1.87989 Alpha virt. eigenvalues -- 2.00479 2.02828 2.11036 2.12765 2.29053 Alpha virt. eigenvalues -- 2.32666 2.32666 2.48419 2.59103 2.59103 Alpha virt. eigenvalues -- 2.70989 2.77503 2.87884 2.87884 3.05038 Alpha virt. eigenvalues -- 3.05779 3.05779 3.18029 3.24820 3.25538 Alpha virt. eigenvalues -- 3.28982 3.28982 3.30532 3.40192 3.40806 Alpha virt. eigenvalues -- 3.40806 3.42377 3.49691 3.71467 3.71467 Alpha virt. eigenvalues -- 3.73245 3.80317 4.13643 4.13643 4.40511 Alpha virt. eigenvalues -- 4.80787 23.64085 23.95244 24.54517 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.291357 0.647625 -0.304432 -0.010612 -0.010612 0.392542 2 C 0.647625 4.451828 0.647625 -0.023925 -0.023925 -0.023925 3 C -0.304432 0.647625 5.291357 0.392542 0.392542 -0.010612 4 H -0.010612 -0.023925 0.392542 0.572912 -0.042798 -0.000085 5 H -0.010612 -0.023925 0.392542 -0.042798 0.572912 -0.000085 6 H 0.392542 -0.023925 -0.010612 -0.000085 -0.000085 0.572912 7 H 0.392542 -0.023925 -0.010612 -0.000085 -0.000085 -0.042798 7 1 C 0.392542 2 C -0.023925 3 C -0.010612 4 H -0.000085 5 H -0.000085 6 H -0.042798 7 H 0.572912 Mulliken charges: 1 1 C -0.398410 2 C 0.348620 3 C -0.398410 4 H 0.112050 5 H 0.112050 6 H 0.112050 7 H 0.112050 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.174310 2 C 0.348620 3 C -0.174310 Electronic spatial extent (au): = 175.4304 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= -19.6455 YY= -19.6455 ZZ= -15.8246 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2736 YY= -1.2736 ZZ= 2.5473 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= -3.6909 XZZ= -0.0000 YZZ= 0.0000 YYZ= 3.6909 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -30.8219 YYYY= -30.8219 ZZZZ= -178.8588 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.0294 XXZZ= -35.3279 YYZZ= -35.3279 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.937214737561D+01 E-N=-3.889548691525D+02 KE= 1.161533481904D+02 Symmetry A1 KE= 1.077480733144D+02 Symmetry A2 KE= 5.216855639666D-32 Symmetry B1 KE= 4.202637437990D+00 Symmetry B2 KE= 4.202637437990D+00 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C3H4\ESSELMAN\10-Jun-20 26\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C3H4 allene\\0,1\C,0.0079680185 ,0.0004062119,0.\C,1.3073022632,0.06664678,0.\C,2.6066365079,0.1328873 481,0.\H,3.2163066041,-0.7642681704,0.\H,3.1219082014,1.0873928392,0.\ H,-0.5545028764,-0.0282687744,-0.927032841\H,-0.5545028764,-0.02826877 44,0.927032841\\Version=ES64L-G16RevC.01\State=1-A1\HF=-116.6984016\RM SD=8.189e-09\RMSF=2.013e-05\Dipole=0.,0.,0.\Quadrupole=1.8864673,-0.93 95517,-0.9469157,0.144447,0.,0.\PG=D02D [O(C1),C2(C1.C1),2SGD(H2)]\\@ The archive entry for this job was punched. SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL. Job cpu time: 0 days 0 hours 1 minutes 34.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 10 21:48:18 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-1704971/385719/Gau-225566.chk" ----------- C3H4 allene ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0079680185,0.0004062119,0. C,0,1.3073022632,0.06664678,0. C,0,2.6066365079,0.1328873481,0. H,0,3.2163066041,-0.7642681704,0. H,0,3.1219082014,1.0873928392,0. H,0,-0.5545028764,-0.0282687744,-0.927032841 H,0,-0.5545028764,-0.0282687744,0.927032841 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.301 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0847 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0847 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.301 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0847 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0847 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.28 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.28 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.44 calculate D2E/DX2 analytically ! ! A4 A(2,3,4) 121.28 calculate D2E/DX2 analytically ! ! A5 A(2,3,5) 121.28 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 117.44 calculate D2E/DX2 analytically ! ! A7 L(1,2,3,6,-1) 180.0 calculate D2E/DX2 analytically ! ! A8 L(1,2,3,6,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(6,1,3,4) -90.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,3,5) 90.0 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) 90.0 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) -90.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 0.007968 0.000406 0.000000 2 6 0 1.307302 0.066647 -0.000000 3 6 0 2.606637 0.132887 -0.000000 4 1 0 3.216307 -0.764268 -0.000000 5 1 0 3.121908 1.087393 0.000000 6 1 0 -0.554503 -0.028269 -0.927033 7 1 0 -0.554503 -0.028269 0.927033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.301022 0.000000 3 C 2.602043 1.301022 0.000000 4 H 3.298206 2.081998 1.084705 0.000000 5 H 3.298206 2.081998 1.084705 1.854066 0.000000 6 H 1.084705 2.081998 3.298206 3.952226 3.952226 7 H 1.084705 2.081998 3.298206 3.952226 3.952226 6 7 6 H 0.000000 7 H 1.854066 0.000000 Stoichiometry C3H4 Framework group D2D[O(C),C2(C.C),2SGD(H2)] Deg. of freedom 3 Full point group D2D NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 1.301022 2 6 0 0.000000 0.000000 0.000000 3 6 0 0.000000 0.000000 -1.301022 4 1 0 -0.927033 0.000000 -1.864223 5 1 0 0.927033 0.000000 -1.864223 6 1 0 -0.000000 0.927033 1.864223 7 1 0 -0.000000 -0.927033 1.864223 --------------------------------------------------------------------- Rotational constants (GHZ): 145.8753214 8.9660112 8.9660112 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 55 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 symmetry adapted cartesian basis functions of B2 symmetry. There are 49 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 24 symmetry adapted basis functions of B2 symmetry. 105 basis functions, 158 primitive gaussians, 111 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 59.3721473756 Hartrees. NAtoms= 7 NActive= 7 NUniq= 3 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= 105 RedAO= T EigKep= 3.15D-06 NBF= 49 8 24 24 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 49 8 24 24 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385719/Gau-225566.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) (B2) (A1) (A1) (B2) (A1) (B2) (E) (E) (E) (E) Virtual (E) (E) (A1) (B2) (E) (E) (A1) (E) (E) (B2) (B2) (E) (E) (A1) (A1) (B2) (E) (E) (A1) (B2) (A1) (E) (E) (B2) (A1) (B1) (E) (E) (E) (E) (A2) (B2) (A1) (B2) (E) (E) (A1) (B2) (B1) (E) (E) (B2) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (E) (E) (B1) (A1) (B2) (A1) (A1) (E) (E) (B2) (E) (E) (A1) (B2) (E) (E) (A1) (E) (E) (B1) (A2) (B2) (E) (E) (A1) (B1) (E) (E) (B2) (B2) (E) (E) (B2) (A1) (E) (E) (B2) (A1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=30463035. 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) = -116.698401631 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 105 NBasis= 105 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 105 NOA= 11 NOB= 11 NVA= 94 NVB= 94 **** Warning!!: The largest alpha MO coefficient is 0.22479256D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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=1111111 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=30413680. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 8.62D-15 8.33D-09 XBig12= 7.90D+01 5.83D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 8.62D-15 8.33D-09 XBig12= 1.59D+01 1.08D+00. 12 vectors produced by pass 2 Test12= 8.62D-15 8.33D-09 XBig12= 3.77D-01 1.51D-01. 12 vectors produced by pass 3 Test12= 8.62D-15 8.33D-09 XBig12= 3.61D-03 2.02D-02. 12 vectors produced by pass 4 Test12= 8.62D-15 8.33D-09 XBig12= 1.59D-05 1.04D-03. 12 vectors produced by pass 5 Test12= 8.62D-15 8.33D-09 XBig12= 3.23D-08 3.74D-05. 7 vectors produced by pass 6 Test12= 8.62D-15 8.33D-09 XBig12= 5.50D-11 1.59D-06. 2 vectors produced by pass 7 Test12= 8.62D-15 8.33D-09 XBig12= 4.75D-14 6.28D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 81 with 12 vectors. Isotropic polarizability for W= 0.000000 38.51 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) (B2) (A1) (A1) (B2) (A1) (B2) (E) (E) (E) (E) Virtual (E) (E) (A1) (B2) (E) (E) (A1) (E) (E) (B2) (B2) (E) (E) (A1) (A1) (B2) (E) (E) (A1) (B2) (A1) (E) (E) (B2) (A1) (B1) (E) (E) (E) (E) (A2) (B2) (A1) (B2) (E) (E) (A1) (B2) (B1) (E) (E) (B2) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (E) (E) (B1) (A1) (B2) (A1) (A1) (E) (E) (B2) (E) (E) (A1) (B2) (E) (E) (A1) (E) (E) (B1) (A2) (B2) (E) (E) (A1) (B1) (E) (E) (B2) (B2) (E) (E) (B2) (A1) (E) (E) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.19609 -10.17861 -10.17860 -0.79957 -0.71257 Alpha occ. eigenvalues -- -0.52930 -0.46229 -0.45072 -0.45072 -0.27621 Alpha occ. eigenvalues -- -0.27621 Alpha virt. eigenvalues -- -0.00367 -0.00367 0.01201 0.03058 0.05666 Alpha virt. eigenvalues -- 0.05666 0.06169 0.08776 0.08776 0.11276 Alpha virt. eigenvalues -- 0.14564 0.14918 0.14918 0.16346 0.19673 Alpha virt. eigenvalues -- 0.22503 0.24661 0.24661 0.29064 0.40672 Alpha virt. eigenvalues -- 0.45929 0.48695 0.48695 0.49227 0.50637 Alpha virt. eigenvalues -- 0.51310 0.55569 0.55569 0.61879 0.61879 Alpha virt. eigenvalues -- 0.62773 0.63595 0.64841 0.67050 0.67883 Alpha virt. eigenvalues -- 0.67883 0.77007 0.90604 0.90770 0.93873 Alpha virt. eigenvalues -- 0.93873 0.97247 0.99148 1.11341 1.11341 Alpha virt. eigenvalues -- 1.29414 1.36950 1.38704 1.38704 1.40949 Alpha virt. eigenvalues -- 1.71248 1.71248 1.77821 1.87989 1.87989 Alpha virt. eigenvalues -- 2.00479 2.02828 2.11036 2.12765 2.29053 Alpha virt. eigenvalues -- 2.32666 2.32666 2.48419 2.59103 2.59103 Alpha virt. eigenvalues -- 2.70989 2.77503 2.87884 2.87884 3.05038 Alpha virt. eigenvalues -- 3.05779 3.05779 3.18029 3.24820 3.25538 Alpha virt. eigenvalues -- 3.28982 3.28982 3.30532 3.40192 3.40806 Alpha virt. eigenvalues -- 3.40806 3.42377 3.49691 3.71467 3.71467 Alpha virt. eigenvalues -- 3.73245 3.80317 4.13643 4.13643 4.40511 Alpha virt. eigenvalues -- 4.80787 23.64085 23.95244 24.54517 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.291357 0.647625 -0.304432 -0.010612 -0.010612 0.392542 2 C 0.647625 4.451827 0.647625 -0.023925 -0.023925 -0.023925 3 C -0.304432 0.647625 5.291357 0.392542 0.392542 -0.010612 4 H -0.010612 -0.023925 0.392542 0.572912 -0.042798 -0.000085 5 H -0.010612 -0.023925 0.392542 -0.042798 0.572912 -0.000085 6 H 0.392542 -0.023925 -0.010612 -0.000085 -0.000085 0.572912 7 H 0.392542 -0.023925 -0.010612 -0.000085 -0.000085 -0.042798 7 1 C 0.392542 2 C -0.023925 3 C -0.010612 4 H -0.000085 5 H -0.000085 6 H -0.042798 7 H 0.572912 Mulliken charges: 1 1 C -0.398411 2 C 0.348620 3 C -0.398411 4 H 0.112050 5 H 0.112050 6 H 0.112050 7 H 0.112050 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.174310 2 C 0.348620 3 C -0.174310 APT charges: 1 1 C -0.196587 2 C 0.160428 3 C -0.196587 4 H 0.058187 5 H 0.058187 6 H 0.058187 7 H 0.058187 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.080214 2 C 0.160428 3 C -0.080214 Electronic spatial extent (au): = 175.4304 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= -19.6455 YY= -19.6455 ZZ= -15.8246 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2736 YY= -1.2736 ZZ= 2.5473 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= -3.6909 XZZ= -0.0000 YZZ= 0.0000 YYZ= 3.6909 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -30.8219 YYYY= -30.8219 ZZZZ= -178.8588 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.0294 XXZZ= -35.3279 YYZZ= -35.3279 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.937214737561D+01 E-N=-3.889548692405D+02 KE= 1.161533482506D+02 Symmetry A1 KE= 1.077480733099D+02 Symmetry A2 KE= 2.552015333337D-32 Symmetry B1 KE= 4.202637470392D+00 Symmetry B2 KE= 4.202637470392D+00 Exact polarizability: 26.299 -0.000 26.299 -0.000 -0.000 62.925 Approx polarizability: 35.225 0.000 35.225 -0.000 0.000 98.328 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 --- -26.7613 -8.4734 -8.4734 -0.0002 0.0002 0.0016 Low frequencies --- 369.8724 369.8724 872.0211 Diagonal vibrational polarizability: 3.6675320 3.6675320 0.6366630 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 E Frequencies -- 369.8724 369.8724 872.0211 Red. masses -- 2.5287 2.5287 1.3071 Frc consts -- 0.2038 0.2038 0.5856 IR Inten -- 7.7134 7.7134 60.2411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.08 0.00 -0.14 0.00 -0.00 0.00 0.01 0.00 2 6 0.00 0.33 0.00 0.33 -0.00 -0.00 -0.00 0.03 0.00 3 6 -0.00 -0.14 -0.00 -0.08 0.00 0.00 -0.00 -0.16 -0.00 4 1 -0.00 -0.31 0.00 -0.36 0.00 0.46 0.00 0.70 -0.00 5 1 -0.00 -0.31 -0.00 -0.36 0.00 -0.46 0.00 0.70 0.00 6 1 -0.00 -0.36 0.46 -0.31 0.00 -0.00 -0.00 -0.00 0.02 7 1 -0.00 -0.36 -0.46 -0.31 0.00 0.00 -0.00 -0.00 -0.02 4 5 6 E B1 E Frequencies -- 872.0211 882.4037 1019.4716 Red. masses -- 1.3071 1.0078 1.5212 Frc consts -- 0.5856 0.4623 0.9315 IR Inten -- 60.2411 0.0000 0.6454 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.00 -0.00 2 6 0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.14 -0.00 0.00 3 6 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.16 0.00 0.00 4 1 -0.00 0.00 0.02 0.00 0.50 -0.00 -0.25 0.00 0.64 5 1 -0.00 0.00 -0.02 0.00 -0.50 0.00 -0.25 0.00 -0.64 6 1 0.70 -0.00 0.00 -0.50 0.00 -0.00 0.03 -0.00 0.00 7 1 0.70 -0.00 -0.00 0.50 0.00 0.00 0.03 -0.00 -0.00 7 8 9 E A1 B2 Frequencies -- 1019.4716 1106.4224 1429.8006 Red. masses -- 1.5212 2.4686 1.0803 Frc consts -- 0.9315 1.7805 1.3012 IR Inten -- 0.6454 0.0000 3.6043 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.16 0.00 -0.00 -0.00 0.26 0.00 0.00 -0.05 2 6 0.00 -0.14 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.05 3 6 -0.00 0.02 -0.00 0.00 0.00 -0.26 -0.00 0.00 -0.05 4 1 0.00 0.03 -0.00 0.10 -0.00 -0.46 -0.27 -0.00 0.42 5 1 0.00 0.03 0.00 -0.10 -0.00 -0.46 0.27 -0.00 0.42 6 1 -0.00 -0.25 0.64 0.00 -0.10 0.46 -0.00 -0.27 0.42 7 1 -0.00 -0.25 -0.64 0.00 0.10 0.46 -0.00 0.27 0.42 10 11 12 A1 B2 B2 Frequencies -- 1485.0958 2032.4795 3118.9376 Red. masses -- 1.3944 9.5597 1.0571 Frc consts -- 1.8119 23.2673 6.0587 IR Inten -- 0.0000 89.6273 1.9305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.13 -0.00 0.00 -0.35 -0.00 -0.00 -0.05 2 6 0.00 -0.00 0.00 0.00 -0.00 0.73 0.00 -0.00 0.01 3 6 -0.00 0.00 -0.13 -0.00 0.00 -0.35 -0.00 0.00 -0.05 4 1 -0.31 -0.00 0.38 -0.21 -0.00 -0.10 0.43 0.00 0.25 5 1 0.31 -0.00 0.38 0.21 -0.00 -0.10 -0.43 0.00 0.25 6 1 0.00 0.31 -0.38 0.00 -0.21 -0.10 0.00 0.43 0.25 7 1 0.00 -0.31 -0.38 0.00 0.21 -0.10 0.00 -0.43 0.25 13 14 15 A1 E E Frequencies -- 3123.2756 3193.3277 3193.3277 Red. masses -- 1.0576 1.1151 1.1151 Frc consts -- 6.0783 6.6997 6.6997 IR Inten -- 0.0000 0.5961 0.5961 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.05 -0.00 0.00 0.00 -0.00 -0.10 -0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.00 -0.05 -0.10 0.00 0.00 -0.00 -0.00 0.00 4 1 0.43 -0.00 0.25 0.60 0.00 0.37 0.00 -0.00 0.00 5 1 -0.43 -0.00 0.25 0.60 0.00 -0.37 0.00 -0.00 -0.00 6 1 0.00 -0.43 -0.25 -0.00 -0.00 -0.00 -0.00 0.60 0.37 7 1 0.00 0.43 -0.25 -0.00 -0.00 0.00 -0.00 0.60 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 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 Molecular mass: 40.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 12.371806 201.286968 201.286968 X -0.000000 0.604729 0.796431 Y -0.000000 0.796431 -0.604729 Z 1.000000 0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 4. Rotational temperatures (Kelvin) 7.00091 0.43030 0.43030 Rotational constants (GHZ): 145.87532 8.96601 8.96601 Zero-point vibrational energy 144077.0 (Joules/Mol) 34.43524 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 532.16 532.16 1254.64 1254.64 1269.58 (Kelvin) 1466.79 1466.79 1591.90 2057.16 2136.72 2924.28 4487.46 4493.70 4594.49 4594.49 Zero-point correction= 0.054876 (Hartree/Particle) Thermal correction to Energy= 0.058671 Thermal correction to Enthalpy= 0.059615 Thermal correction to Gibbs Free Energy= 0.032075 Sum of electronic and zero-point Energies= -116.643526 Sum of electronic and thermal Energies= -116.639731 Sum of electronic and thermal Enthalpies= -116.638787 Sum of electronic and thermal Free Energies= -116.666327 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 36.817 11.806 57.964 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.989 Rotational 0.889 2.981 18.089 Vibrational 35.039 5.844 2.886 Vibration 1 0.742 1.534 1.080 Vibration 2 0.742 1.534 1.080 Q Log10(Q) Ln(Q) Total Bot 0.176475D-14 -14.753317 -33.970768 Total V=0 0.307532D+11 10.487890 24.149260 Vib (Bot) 0.884732D-25 -25.053188 -57.687098 Vib (Bot) 1 0.492263D+00 -0.307802 -0.708741 Vib (Bot) 2 0.492263D+00 -0.307802 -0.708741 Vib (V=0) 0.154177D+01 0.188019 0.432930 Vib (V=0) 1 0.120166D+01 0.079781 0.183702 Vib (V=0) 2 0.120166D+01 0.079781 0.183702 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.995528D+07 6.998053 16.113613 Rotational 0.200363D+04 3.301818 7.602716 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001743 0.000000089 0.000000000 2 6 -0.000000000 0.000000000 -0.000000000 3 6 -0.000001743 -0.000000089 0.000000000 4 1 0.000027002 -0.000037397 -0.000000000 5 1 0.000023059 0.000039949 -0.000000000 6 1 -0.000025030 -0.000001276 -0.000038723 7 1 -0.000025030 -0.000001276 0.000038723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039949 RMS 0.000020138 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048380 RMS 0.000027074 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. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.66633 R2 0.01124 0.35229 R3 0.01124 0.00348 0.35229 R4 0.02151 -0.00296 -0.00296 0.66633 R5 -0.00296 0.00000 0.00000 0.01124 0.35229 R6 -0.00296 0.00000 0.00000 0.01124 0.00348 A1 0.01270 0.00709 -0.01267 0.00005 -0.00003 A2 0.01270 -0.01267 0.00709 0.00005 -0.00003 A3 -0.02540 0.00558 0.00558 -0.00011 0.00005 A4 0.00005 -0.00003 -0.00003 0.01270 0.00709 A5 0.00005 -0.00003 -0.00003 0.01270 -0.01267 A6 -0.00011 0.00005 0.00005 -0.02540 0.00558 A7 -0.00000 -0.00113 0.00113 -0.00000 0.00000 A8 0.00000 -0.00000 -0.00000 0.00000 0.00050 D1 -0.00000 0.00017 -0.00017 -0.00000 0.00017 D2 0.00000 -0.00017 0.00017 -0.00000 0.00017 D3 -0.00000 0.00017 -0.00017 0.00000 -0.00017 D4 0.00000 -0.00017 0.00017 0.00000 -0.00017 R6 A1 A2 A3 A4 R6 0.35229 A1 -0.00003 0.07087 A2 -0.00003 -0.03708 0.07087 A3 0.00005 -0.03378 -0.03378 0.06757 A4 -0.01267 0.00000 0.00000 -0.00001 0.07087 A5 0.00709 0.00000 0.00000 -0.00001 -0.03708 A6 0.00558 -0.00001 -0.00001 0.00002 -0.03378 A7 0.00000 -0.00992 0.00992 0.00000 0.00000 A8 -0.00050 -0.00000 -0.00000 0.00000 0.00442 D1 -0.00017 0.00089 -0.00089 -0.00000 0.00089 D2 -0.00017 -0.00089 0.00089 -0.00000 0.00089 D3 0.00017 0.00089 -0.00089 0.00000 -0.00089 D4 0.00017 -0.00089 0.00089 0.00000 -0.00089 A5 A6 A7 A8 D1 A5 0.07087 A6 -0.03378 0.06757 A7 0.00000 -0.00000 0.09606 A8 -0.00442 -0.00000 0.00000 0.01904 D1 -0.00089 -0.00000 0.00357 -0.00159 0.02273 D2 -0.00089 0.00000 -0.00357 -0.00159 0.00570 D3 0.00089 -0.00000 0.00357 0.00159 0.00570 D4 0.00089 0.00000 -0.00357 0.00159 -0.01133 D2 D3 D4 D2 0.02273 D3 -0.01133 0.02273 D4 0.00570 0.00570 0.02273 ITU= 0 Eigenvalues --- 0.01791 0.02280 0.03301 0.03468 0.08739 Eigenvalues --- 0.09912 0.09930 0.10684 0.11602 0.35043 Eigenvalues --- 0.35045 0.35490 0.35581 0.64788 0.68987 Angle between quadratic step and forces= 16.93 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.43D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45857 0.00005 0.00000 0.00007 0.00007 2.45864 R2 2.04980 0.00005 0.00000 0.00013 0.00013 2.04992 R3 2.04980 0.00005 0.00000 0.00013 0.00013 2.04992 R4 2.45857 0.00005 0.00000 0.00007 0.00007 2.45864 R5 2.04980 0.00005 0.00000 0.00013 0.00013 2.04992 R6 2.04980 0.00005 0.00000 0.00013 0.00013 2.04992 A1 2.11674 0.00000 0.00000 0.00001 0.00001 2.11674 A2 2.11674 0.00000 0.00000 0.00001 0.00001 2.11674 A3 2.04972 -0.00000 0.00000 -0.00002 -0.00002 2.04970 A4 2.11674 0.00000 0.00000 0.00001 0.00001 2.11674 A5 2.11674 0.00000 0.00000 0.00001 0.00001 2.11674 A6 2.04972 -0.00000 0.00000 -0.00002 -0.00002 2.04970 A7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 -1.57080 0.00000 0.00000 0.00000 -0.00000 -1.57080 D2 1.57080 -0.00000 0.00000 0.00000 0.00000 1.57080 D3 1.57080 0.00000 0.00000 -0.00000 0.00000 1.57080 D4 -1.57080 -0.00000 0.00000 -0.00000 0.00000 -1.57080 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000151 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-1.509537D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.301 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0847 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0847 -DE/DX = 0.0 ! ! R4 R(2,3) 1.301 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0847 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0847 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.28 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.28 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.44 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.28 -DE/DX = 0.0 ! ! A5 A(2,3,5) 121.28 -DE/DX = 0.0 ! ! A6 A(4,3,5) 117.44 -DE/DX = 0.0 ! ! A7 L(1,2,3,6,-1) 180.0 -DE/DX = 0.0 ! ! A8 L(1,2,3,6,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(6,1,3,4) -90.0 -DE/DX = 0.0 ! ! D2 D(6,1,3,5) 90.0 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) 90.0 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) -90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.385074D+02 0.570621D+01 0.634902D+01 aniso 0.366267D+02 0.542752D+01 0.603892D+01 xx 0.628303D+02 0.931049D+01 0.103593D+02 yx 0.186240D+01 0.275980D+00 0.307069D+00 yy 0.263935D+02 0.391111D+01 0.435170D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.262985D+02 0.389704D+01 0.433604D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C3H4\ESSELMAN\10-Jun-20 26\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2 d,p) Freq\\C3H4 allene\\0,1\C,0.0079680185,0.0004062119,0.\C,1.3073022 632,0.06664678,0.\C,2.6066365079,0.1328873481,0.\H,3.2163066041,-0.764 2681704,0.\H,3.1219082014,1.0873928392,0.\H,-0.5545028764,-0.028268774 4,-0.927032841\H,-0.5545028764,-0.0282687744,0.927032841\\Version=ES64 L-G16RevC.01\State=1-A1\HF=-116.6984016\RMSD=1.885e-09\RMSF=2.014e-05\ ZeroPoint=0.054876\Thermal=0.0586709\ETot=-116.6397307\HTot=-116.63878 65\GTot=-116.6663269\Dipole=0.,0.,0.\DipoleDeriv=-0.4173668,-0.0050306 ,0.,-0.0050306,-0.3189452,0.,0.,0.,0.1465507,0.8182991,0.0503733,0.,0. 0503733,-0.1672239,0.,0.,0.,-0.1697919,-0.4161608,-0.0286873,0.,-0.028 6873,0.1450882,0.,0.,0.,-0.3186888,-0.0000708,0.0161377,0.,0.0557473,0 .0039594,0.,0.,0.,0.1706713,0.0072434,-0.015802,0.,-0.0554115,-0.00335 49,0.,0.,0.,0.1706713,0.004028,-0.0084955,-0.0161353,-0.0084955,0.1702 382,-0.0008226,-0.0556935,-0.0028393,0.0002937,0.004028,-0.0084955,0.0 161353,-0.0084955,0.1702382,0.0008226,0.0556935,0.0028393,0.0002937\Po lar=62.8302736,1.8624025,26.3934784,0.,0.,26.2985324\Quadrupole=1.8864 666,-0.9395513,-0.9469153,0.1444469,0.,0.\PG=D02D [O(C1),C2(C1.C1),2SG D(H2)]\NImag=0\\0.86045919,0.03930007,0.09157683,0.,0.,0.58545812,-0.5 9700496,-0.02834003,0.,1.28659405,-0.02834003,-0.04254917,0.,0.0598621 4,0.11542686,0.,0.,-0.08727336,0.,0.,0.11237506,-0.02717655,-0.0018760 7,0.,-0.59712465,-0.02599242,0.,0.86174466,-0.00187607,0.00952757,0.,- 0.02599242,-0.08859846,0.,0.01408520,0.58617619,0.,0.,0.00962322,0.,0. ,-0.04110438,0.,0.,0.08957330,0.00157037,-0.00054194,0.,-0.02457894,0. 02478745,0.,-0.13261365,0.12960302,0.,0.14550330,-0.00242523,-0.000571 29,0.,0.00099014,0.00690292,0.,0.12844379,-0.24522472,0.,-0.14126055,0 .25578983,0.,0.,0.00415004,0.,0.,0.00249078,0.,0.,-0.02863120,0.,0.,0. 01850135,0.00124804,0.00072793,0.,-0.02164545,-0.02770585,0.,-0.107671 90,-0.11554148,0.,0.01000895,0.01428016,0.,0.11806147,0.00261122,-0.00 024895,0.,-0.00390854,0.00396943,0.,-0.11438225,-0.27016647,0.,-0.0115 5345,-0.01666428,0.,0.12718106,0.28323166,0.,0.,0.00415004,0.,0.,0.002 49078,0.,0.,-0.02863120,0.,0.,0.00366655,0.,0.,0.01850135,-0.11954805, -0.00463498,-0.12304822,-0.02312002,-0.00130565,-0.02628728,0.00142104 ,-0.00013913,0.00064232,0.00005498,-0.00001416,0.00014556,-0.00000056, 0.00002598,0.00090225,0.13113077,-0.00463498,-0.02886750,-0.00627305,- 0.00130565,0.00242422,-0.00134014,-0.00013913,0.00414295,0.00003275,-0 .00051726,-0.00011623,0.00744813,0.00052909,-0.00006069,-0.00739471,0. 00574189,0.01879408,-0.12189050,-0.00621403,-0.25805403,-0.00252084,-0 .00012851,0.00551056,0.00252317,0.00012863,-0.00041486,0.00001947,0.00 004011,-0.00008876,0.00002344,-0.00003793,-0.00008876,0.13474532,0.006 86937,0.26986963,-0.11954805,-0.00463498,0.12304822,-0.02312002,-0.001 30565,0.02628728,0.00142104,-0.00013913,-0.00064232,0.00005498,-0.0000 1416,-0.00014556,-0.00000056,0.00002598,-0.00090225,0.01006183,0.00032 603,-0.01290005,0.13113077,-0.00463498,-0.02886750,0.00627305,-0.00130 565,0.00242422,0.00134014,-0.00013913,0.00414295,-0.00003275,-0.000517 26,-0.00011623,-0.00744813,0.00052909,-0.00006069,0.00739471,0.0003260 3,0.00368318,-0.00065765,0.00574189,0.01879408,0.12189050,0.00621403,- 0.25805403,0.00252084,0.00012851,0.00551056,-0.00252317,-0.00012863,-0 .00041486,-0.00001947,-0.00004011,-0.00008876,-0.00002344,0.00003793,- 0.00008876,0.01290005,0.00065765,-0.01673378,-0.13474532,-0.00686937,0 .26986963\\-0.00000174,-0.00000009,0.,0.,0.,0.,0.00000174,0.00000009,0 .,-0.00002700,0.00003740,0.,-0.00002306,-0.00003995,0.,0.00002503,0.00 000128,0.00003872,0.00002503,0.00000128,-0.00003872\\\@ The archive entry for this job was punched. THOSE WHO ARE UNABLE TO LEARN FROM PAST MEETINGS ARE CONDEMNED TO REPEAT THEM. Job cpu time: 0 days 0 hours 1 minutes 16.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 10 21:48:23 2026.