Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/254254/Gau-8012.inp" -scrdir="/scratch/webmo-13362/254254/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 8013. 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 12-Apr-2018 ****************************************** %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; -------------- C2H2 acetylene -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 1.19228 -0.14615 0. H 2.27418 -0.27877 0. H -1.0819 0.13262 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2012 estimate D2E/DX2 ! ! R2 R(1,4) 1.09 estimate D2E/DX2 ! ! R3 R(2,3) 1.09 estimate D2E/DX2 ! ! A1 L(2,1,4,-3,-1) 180.0 estimate D2E/DX2 ! ! A2 L(1,2,3,-3,-1) 180.0 estimate D2E/DX2 ! ! A3 L(2,1,4,-2,-2) 180.0 estimate D2E/DX2 ! ! A4 L(1,2,3,-2,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 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 1.192276 -0.146150 0.000000 3 1 0 2.274178 -0.278770 0.000000 4 1 0 -1.081902 0.132620 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 C 1.201200 0.000000 3 H 2.291200 1.090000 0.000000 4 H 1.090000 2.291200 3.381200 0.000000 Stoichiometry C2H2 Framework group D*H[C*(HC.CH)] Deg. of freedom 2 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.600600 2 6 0 0.000000 0.000000 -0.600600 3 1 0 0.000000 0.000000 -1.690600 4 1 0 0.000000 0.000000 1.690600 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 35.0512801 35.0512801 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.6132953709 Hartrees. NAtoms= 4 NActive= 4 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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 34 RedAO= T EigKep= 1.46D-03 NBF= 10 1 3 3 1 10 3 3 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 3 1 10 3 3 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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=1063366. 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) = -77.3248359978 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0110 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -10.19303 -10.19055 -0.74221 -0.55826 -0.48626 Alpha occ. eigenvalues -- -0.28214 -0.28214 Alpha virt. eigenvalues -- 0.05435 0.05435 0.09777 0.14156 0.42910 Alpha virt. eigenvalues -- 0.47238 0.53231 0.53231 0.65488 0.65488 Alpha virt. eigenvalues -- 0.74536 0.81576 1.01469 1.20634 1.49436 Alpha virt. eigenvalues -- 1.51150 1.51150 1.54852 1.54852 1.94625 Alpha virt. eigenvalues -- 1.94625 2.41574 2.49476 2.49476 3.17734 Alpha virt. eigenvalues -- 4.12255 4.30515 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.868487 1.001134 -0.028042 0.352652 2 C 1.001134 4.868487 0.352652 -0.028042 3 H -0.028042 0.352652 0.479316 0.001842 4 H 0.352652 -0.028042 0.001842 0.479316 Mulliken charges: 1 1 C -0.194231 2 C -0.194231 3 H 0.194231 4 H 0.194231 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Electronic spatial extent (au): = 60.2447 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= -13.0630 YY= -13.0630 ZZ= -6.6575 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1352 YY= -2.1352 ZZ= 4.2703 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= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13.3979 YYYY= -13.3979 ZZZZ= -37.7708 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.4660 XXZZ= -11.7992 YYZZ= -11.7992 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.461329537087D+01 E-N=-2.282047581959D+02 KE= 7.648686652538D+01 Symmetry AG KE= 3.780682087045D+01 Symmetry B1G KE= 4.733677569830D-33 Symmetry B2G KE= 2.884281387501D-32 Symmetry B3G KE= 3.319256428863D-32 Symmetry AU KE= 3.044347347433D-33 Symmetry B1U KE= 3.423722465244D+01 Symmetry B2U KE= 2.221410501243D+00 Symmetry B3U KE= 2.221410501243D+00 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 -0.025691086 0.003149230 0.000000000 2 6 0.025691086 -0.003149230 0.000000000 3 1 -0.017151000 0.002102381 0.000000000 4 1 0.017151000 -0.002102381 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.025691086 RMS 0.012705159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017279375 RMS 0.009791998 Search for a local minimum. Step number 1 out of a maximum of 20 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 A1 A2 R1 1.04222 R2 0.00000 0.34813 R3 0.00000 0.00000 0.34813 A1 0.00000 0.00000 0.00000 0.00235 A2 0.00000 0.00000 0.00000 0.00000 0.00235 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 A3 0.00235 A4 0.00000 0.00235 ITU= 0 Eigenvalues --- 0.00235 0.00235 0.00235 0.00235 0.34813 Eigenvalues --- 0.34813 1.04222 RFO step: Lambda=-1.77753072D-03 EMin= 2.34830055D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02429389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.25D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26994 0.00860 0.00000 0.00824 0.00824 2.27818 R2 2.05980 -0.01728 0.00000 -0.04938 -0.04938 2.01042 R3 2.05980 -0.01728 0.00000 -0.04938 -0.04938 2.01042 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.017279 0.000450 NO RMS Force 0.009792 0.000300 NO Maximum Displacement 0.044926 0.001800 NO RMS Displacement 0.024294 0.001200 NO Predicted change in Energy=-8.931605D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002164 0.000265 0.000000 2 6 0 1.194440 -0.146415 0.000000 3 1 0 2.250404 -0.275856 0.000000 4 1 0 -1.058128 0.129706 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 C 1.205561 0.000000 3 H 2.269429 1.063868 0.000000 4 H 1.063868 2.269429 3.333296 0.000000 Stoichiometry C2H2 Framework group D*H[C*(HC.CH)] Deg. of freedom 2 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.602781 2 6 0 0.000000 0.000000 -0.602781 3 1 0 0.000000 0.000000 -1.666648 4 1 0 0.000000 0.000000 1.666648 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 35.2938772 35.2938772 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.7278636688 Hartrees. NAtoms= 4 NActive= 4 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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 34 RedAO= T EigKep= 1.45D-03 NBF= 10 1 3 3 1 10 3 3 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 3 1 10 3 3 Initial guess from the checkpoint file: "/scratch/webmo-13362/254254/Gau-8013.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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (SGG) (SGG) (SGG) (DLTG) (SGG) (SGG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) 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. Keep R1 ints in memory in symmetry-blocked form, NReq=1063366. 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) = -77.3256338674 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0102 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 0.003510896 -0.000430368 0.000000000 2 6 -0.003510896 0.000430368 0.000000000 3 1 0.002195159 -0.000269084 0.000000000 4 1 -0.002195159 0.000269084 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003510896 RMS 0.001703073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002211590 RMS 0.001283936 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.98D-04 DEPred=-8.93D-04 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 7.03D-02 DXNew= 5.0454D-01 2.1097D-01 Trust test= 8.93D-01 RLast= 7.03D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.04964 R2 -0.01295 0.37033 R3 -0.01295 0.02220 0.37033 A1 0.00000 0.00000 0.00000 0.00235 A2 0.00000 0.00000 0.00000 0.00000 0.00235 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 A3 0.00235 A4 0.00000 0.00235 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00235 0.00235 0.00235 0.34813 Eigenvalues --- 0.39202 1.05015 RFO step: Lambda=-5.57117229D-08 EMin= 2.34830055D-03 Quartic linear search produced a step of -0.10740. Iteration 1 RMS(Cart)= 0.00252475 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.22D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27818 -0.00133 -0.00089 -0.00023 -0.00111 2.27707 R2 2.01042 0.00221 0.00530 -0.00006 0.00525 2.01566 R3 2.01042 0.00221 0.00530 -0.00006 0.00525 2.01566 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002212 0.000450 NO RMS Force 0.001284 0.000300 NO Maximum Displacement 0.004656 0.001800 NO RMS Displacement 0.002525 0.001200 NO Predicted change in Energy=-1.307553D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001872 0.000230 0.000000 2 6 0 1.194148 -0.146379 0.000000 3 1 0 2.252868 -0.276158 0.000000 4 1 0 -1.060592 0.130008 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 C 1.204973 0.000000 3 H 2.271617 1.066644 0.000000 4 H 1.066644 2.271617 3.338260 0.000000 Stoichiometry C2H2 Framework group D*H[C*(HC.CH)] Deg. of freedom 2 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.602486 2 6 0 0.000000 0.000000 -0.602486 3 1 0 0.000000 0.000000 -1.669130 4 1 0 0.000000 0.000000 1.669130 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 35.2737211 35.2737211 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.7171102111 Hartrees. NAtoms= 4 NActive= 4 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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 34 RedAO= T EigKep= 1.45D-03 NBF= 10 1 3 3 1 10 3 3 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 3 1 10 3 3 Initial guess from the checkpoint file: "/scratch/webmo-13362/254254/Gau-8013.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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (SGG) (SGG) (SGG) (DLTG) (SGG) (SGG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=1063366. 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) = -77.3256461805 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0103 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 0.000011458 -0.000001405 0.000000000 2 6 -0.000011458 0.000001405 0.000000000 3 1 -0.000000555 0.000000068 0.000000000 4 1 0.000000555 -0.000000068 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011458 RMS 0.000004718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000012104 RMS 0.000004584 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.23D-05 DEPred=-1.31D-05 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 7.50D-03 DXNew= 5.0454D-01 2.2507D-02 Trust test= 9.42D-01 RLast= 7.50D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.04629 R2 -0.01435 0.38337 R3 -0.01435 0.03525 0.38337 A1 0.00000 0.00000 0.00000 0.00235 A2 0.00000 0.00000 0.00000 0.00000 0.00235 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 A3 0.00235 A4 0.00000 0.00235 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00235 0.00235 0.00235 0.34813 Eigenvalues --- 0.41796 1.04694 RFO step: Lambda= 0.00000000D+00 EMin= 2.34830055D-03 Quartic linear search produced a step of 0.00031. Iteration 1 RMS(Cart)= 0.00000508 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.13D-08 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27707 -0.00001 0.00000 -0.00001 -0.00001 2.27706 R2 2.01566 0.00000 0.00000 0.00000 0.00000 2.01566 R3 2.01566 0.00000 0.00000 0.00000 0.00000 2.01566 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000007 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-7.126646D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.205 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0666 -DE/DX = 0.0 ! ! R3 R(2,3) 1.0666 -DE/DX = 0.0 ! ! A1 L(2,1,4,-3,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(1,2,3,-3,-1) 180.0 -DE/DX = 0.0 ! ! A3 L(2,1,4,-2,-2) 180.0 -DE/DX = 0.0 ! ! A4 L(1,2,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001872 0.000230 0.000000 2 6 0 1.194148 -0.146379 0.000000 3 1 0 2.252868 -0.276158 0.000000 4 1 0 -1.060592 0.130008 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 C 1.204973 0.000000 3 H 2.271617 1.066644 0.000000 4 H 1.066644 2.271617 3.338260 0.000000 Stoichiometry C2H2 Framework group D*H[C*(HC.CH)] Deg. of freedom 2 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.602486 2 6 0 0.000000 0.000000 -0.602486 3 1 0 0.000000 0.000000 -1.669130 4 1 0 0.000000 0.000000 1.669130 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 35.2737211 35.2737211 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -10.19217 -10.18976 -0.74262 -0.56539 -0.49158 Alpha occ. eigenvalues -- -0.28193 -0.28193 Alpha virt. eigenvalues -- 0.05243 0.05243 0.10558 0.14883 0.42673 Alpha virt. eigenvalues -- 0.47082 0.53292 0.53292 0.65425 0.65425 Alpha virt. eigenvalues -- 0.74675 0.82440 1.02846 1.21766 1.50514 Alpha virt. eigenvalues -- 1.50643 1.50643 1.54918 1.54918 1.94364 Alpha virt. eigenvalues -- 1.94364 2.43195 2.48719 2.48719 3.19107 Alpha virt. eigenvalues -- 4.13473 4.32924 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.878281 0.984325 -0.032130 0.357836 2 C 0.984325 4.878281 0.357836 -0.032130 3 H -0.032130 0.357836 0.484016 0.001965 4 H 0.357836 -0.032130 0.001965 0.484016 Mulliken charges: 1 1 C -0.188313 2 C -0.188313 3 H 0.188313 4 H 0.188313 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Electronic spatial extent (au): = 59.8481 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= -13.0251 YY= -13.0251 ZZ= -6.7619 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0877 YY= -2.0877 ZZ= 4.1755 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= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13.3543 YYYY= -13.3543 ZZZZ= -37.9601 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.4514 XXZZ= -11.6083 YYZZ= -11.6083 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.471711021106D+01 E-N=-2.284349792239D+02 KE= 7.653694618879D+01 Symmetry AG KE= 3.782940212375D+01 Symmetry B1G KE= 2.539611573359D-33 Symmetry B2G KE= 3.489202064843D-33 Symmetry B3G KE= 1.465379499524D-32 Symmetry AU KE= 1.597922160649D-33 Symmetry B1U KE= 3.427113954937D+01 Symmetry B2U KE= 2.218202257836D+00 Symmetry B3U KE= 2.218202257836D+00 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-31G(d)\C2H2\BESSELMAN\12-Apr-2018\0 \\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C2H2 acetylene\\0,1\C, -0.0018724656,0.0002295276,0.\C,1.1941482856,-0.1463794676,0.\H,2.2528 67545,-0.2761579574,0.\H,-1.060591725,0.1300080174,0.\\Version=EM64L-G 09RevD.01\State=1-SGG\HF=-77.3256462\RMSD=1.289e-09\RMSF=4.718e-06\Dip ole=0.,0.,0.\Quadrupole=3.0354299,-1.4832482,-1.5521817,-0.5623524,0., 0.\PG=D*H [C*(H1C1.C1H1)]\\@ SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976 Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 12 21:20:48 2018. 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-13362/254254/Gau-8013.chk" -------------- C2H2 acetylene -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0018724656,0.0002295276,0. C,0,1.1941482856,-0.1463794676,0. H,0,2.252867545,-0.2761579574,0. H,0,-1.060591725,0.1300080174,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.205 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0666 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.0666 calculate D2E/DX2 analytically ! ! A1 L(2,1,4,-3,-1) 180.0 calculate D2E/DX2 analytically ! ! A2 L(1,2,3,-3,-1) 180.0 calculate D2E/DX2 analytically ! ! A3 L(2,1,4,-2,-2) 180.0 calculate D2E/DX2 analytically ! ! A4 L(1,2,3,-2,-2) 180.0 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 -0.001872 0.000230 0.000000 2 6 0 1.194148 -0.146379 0.000000 3 1 0 2.252868 -0.276158 0.000000 4 1 0 -1.060592 0.130008 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 C 1.204973 0.000000 3 H 2.271617 1.066644 0.000000 4 H 1.066644 2.271617 3.338260 0.000000 Stoichiometry C2H2 Framework group D*H[C*(HC.CH)] Deg. of freedom 2 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.602486 2 6 0 0.000000 0.000000 -0.602486 3 1 0 0.000000 0.000000 -1.669130 4 1 0 0.000000 0.000000 1.669130 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 35.2737211 35.2737211 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.7171102111 Hartrees. NAtoms= 4 NActive= 4 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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 34 RedAO= T EigKep= 1.45D-03 NBF= 10 1 3 3 1 10 3 3 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 3 1 10 3 3 Initial guess from the checkpoint file: "/scratch/webmo-13362/254254/Gau-8013.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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=1063366. 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) = -77.3256461805 A.U. after 1 cycles NFock= 1 Conv=0.28D-09 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 34 NOA= 7 NOB= 7 NVA= 27 NVB= 27 **** Warning!!: The largest alpha MO coefficient is 0.14619847D+02 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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=1111 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=1040566. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 2.10D-15 1.11D-08 XBig12= 3.34D+01 3.78D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 2.10D-15 1.11D-08 XBig12= 1.43D+01 1.93D+00. 9 vectors produced by pass 2 Test12= 2.10D-15 1.11D-08 XBig12= 3.64D-01 3.23D-01. 9 vectors produced by pass 3 Test12= 2.10D-15 1.11D-08 XBig12= 3.63D-04 6.40D-03. 9 vectors produced by pass 4 Test12= 2.10D-15 1.11D-08 XBig12= 6.50D-07 4.49D-04. 5 vectors produced by pass 5 Test12= 2.10D-15 1.11D-08 XBig12= 4.03D-10 8.14D-06. 1 vectors produced by pass 6 Test12= 2.10D-15 1.11D-08 XBig12= 2.81D-13 1.81D-07. InvSVY: IOpt=1 It= 1 EMax= 1.11D-16 Solved reduced A of dimension 51 with 9 vectors. Isotropic polarizability for W= 0.000000 14.52 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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -10.19217 -10.18976 -0.74262 -0.56539 -0.49158 Alpha occ. eigenvalues -- -0.28193 -0.28193 Alpha virt. eigenvalues -- 0.05243 0.05243 0.10558 0.14883 0.42673 Alpha virt. eigenvalues -- 0.47082 0.53292 0.53292 0.65425 0.65425 Alpha virt. eigenvalues -- 0.74675 0.82440 1.02846 1.21766 1.50514 Alpha virt. eigenvalues -- 1.50643 1.50643 1.54918 1.54918 1.94364 Alpha virt. eigenvalues -- 1.94364 2.43195 2.48719 2.48719 3.19107 Alpha virt. eigenvalues -- 4.13473 4.32924 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.878281 0.984325 -0.032130 0.357836 2 C 0.984325 4.878281 0.357836 -0.032130 3 H -0.032130 0.357836 0.484016 0.001965 4 H 0.357836 -0.032130 0.001965 0.484016 Mulliken charges: 1 1 C -0.188313 2 C -0.188313 3 H 0.188313 4 H 0.188313 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 APT charges: 1 1 C -0.194728 2 C -0.194728 3 H 0.194728 4 H 0.194728 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Electronic spatial extent (au): = 59.8481 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= -13.0251 YY= -13.0251 ZZ= -6.7619 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0877 YY= -2.0877 ZZ= 4.1755 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= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13.3543 YYYY= -13.3543 ZZZZ= -37.9601 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.4514 XXZZ= -11.6083 YYZZ= -11.6083 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.471711021106D+01 E-N=-2.284349793196D+02 KE= 7.653694622572D+01 Symmetry AG KE= 3.782940213232D+01 Symmetry B1G KE= 2.539892711398D-33 Symmetry B2G KE= 1.312342056641D-31 Symmetry B3G KE= 1.791119658212D-34 Symmetry AU KE= 1.504524551136D-33 Symmetry B1U KE= 3.427113955817D+01 Symmetry B2U KE= 2.218202267615D+00 Symmetry B3U KE= 2.218202267615D+00 Exact polarizability: 7.863 0.000 7.863 0.000 0.000 27.848 Approx polarizability: 9.711 0.000 9.711 0.000 0.000 50.810 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -8.2981 -8.2981 0.0005 0.0012 0.0012 534.8702 Low frequencies --- 534.8702 775.2118 775.2118 Diagonal vibrational polarizability: 3.6299319 3.6299319 0.1737764 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 PIG PIG PIU Frequencies -- 534.8701 534.8701 775.2118 Red. masses -- 1.5723 1.5723 1.0848 Frc consts -- 0.2650 0.2650 0.3841 IR Inten -- 0.0000 0.0000 81.0599 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.16 0.00 0.16 0.00 0.00 0.00 0.06 0.00 2 6 0.00 -0.16 0.00 -0.16 0.00 0.00 0.00 0.06 0.00 3 1 0.00 0.69 0.00 0.69 0.00 0.00 0.00 -0.70 0.00 4 1 0.00 -0.69 0.00 -0.69 0.00 0.00 0.00 -0.70 0.00 4 5 6 PIU SGG SGU Frequencies -- 775.2118 2088.1265 3441.5738 Red. masses -- 1.0848 3.8256 1.0848 Frc consts -- 0.3841 9.8279 7.5704 IR Inten -- 81.0599 0.0000 76.4842 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.00 0.00 0.00 0.36 0.00 0.00 0.06 2 6 0.06 0.00 0.00 0.00 0.00 -0.36 0.00 0.00 0.06 3 1 -0.70 0.00 0.00 0.00 0.00 -0.61 0.00 0.00 -0.70 4 1 -0.70 0.00 0.00 0.00 0.00 0.61 0.00 0.00 -0.70 7 SGG Frequencies -- 3541.7437 Red. masses -- 1.2282 Frc consts -- 9.0775 IR Inten -- 0.0000 Atom AN X Y Z 1 6 0.00 0.00 0.10 2 6 0.00 0.00 -0.10 3 1 0.00 0.00 0.70 4 1 0.00 0.00 -0.70 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 26.01565 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.000000 51.163902 51.163902 X 0.000000 0.810835 0.585275 Y 0.000000 -0.585275 0.810835 Z 1.000000 0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 1.69287 Rotational constant (GHZ): 35.273721 Zero-point vibrational energy 69931.3 (Joules/Mol) 16.71399 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 769.56 769.56 1115.36 1115.36 3004.34 (Kelvin) 4951.65 5095.77 Zero-point correction= 0.026635 (Hartree/Particle) Thermal correction to Energy= 0.029567 Thermal correction to Enthalpy= 0.030511 Thermal correction to Gibbs Free Energy= 0.007609 Sum of electronic and zero-point Energies= -77.299011 Sum of electronic and thermal Energies= -77.296079 Sum of electronic and thermal Enthalpies= -77.295135 Sum of electronic and thermal Free Energies= -77.318037 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.554 8.707 48.201 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.704 Rotational 0.592 1.987 10.886 Vibrational 17.072 3.739 1.611 Vibration 1 0.890 1.173 0.576 Vibration 2 0.890 1.173 0.576 Q Log10(Q) Ln(Q) Total Bot 0.316160D-03 -3.500093 -8.059263 Total V=0 0.564071D+09 8.751334 20.150690 Vib (Bot) 0.688364D-12 -12.162182 -28.004459 Vib (Bot) 1 0.297647D+00 -0.526299 -1.211847 Vib (Bot) 2 0.297647D+00 -0.526299 -1.211847 Vib (V=0) 0.122813D+01 0.089245 0.205494 Vib (V=0) 1 0.108189D+01 0.034182 0.078708 Vib (V=0) 2 0.108189D+01 0.034182 0.078708 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.521564D+07 6.717307 15.467172 Rotational 0.880605D+02 1.944781 4.478024 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011451 -0.000001404 0.000000000 2 6 -0.000011451 0.000001404 0.000000000 3 1 -0.000000556 0.000000068 0.000000000 4 1 0.000000556 -0.000000068 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011451 RMS 0.000004715 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012097 RMS 0.000004582 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 A1 A2 R1 1.13526 R2 -0.00510 0.41701 R3 -0.00510 0.00027 0.41701 A1 0.00000 0.00000 0.00000 0.05642 A2 0.00000 0.00000 0.00000 -0.02948 0.05642 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 A3 0.05559 A4 -0.02905 0.05559 ITU= 0 Eigenvalues --- 0.02654 0.02694 0.08463 0.08591 0.41674 Eigenvalues --- 0.41720 1.13533 Angle between quadratic step and forces= 7.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000462 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.10D-08 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27707 -0.00001 0.00000 -0.00001 -0.00001 2.27706 R2 2.01566 0.00000 0.00000 0.00000 0.00000 2.01566 R3 2.01566 0.00000 0.00000 0.00000 0.00000 2.01566 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000007 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-6.535647D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.205 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0666 -DE/DX = 0.0 ! ! R3 R(2,3) 1.0666 -DE/DX = 0.0 ! ! A1 L(2,1,4,-3,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(1,2,3,-3,-1) 180.0 -DE/DX = 0.0 ! ! A3 L(2,1,4,-2,-2) 180.0 -DE/DX = 0.0 ! ! A4 L(1,2,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-31G(d)\C2H2\BESSELMAN\12-Apr-2018\0 \\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq \\C2H2 acetylene\\0,1\C,-0.0018724656,0.0002295276,0.\C,1.1941482856,- 0.1463794676,0.\H,2.252867545,-0.2761579574,0.\H,-1.060591725,0.130008 0174,0.\\Version=EM64L-G09RevD.01\State=1-SGG\HF=-77.3256462\RMSD=2.76 9e-10\RMSF=4.715e-06\ZeroPoint=0.0266354\Thermal=0.0295672\Dipole=0.,0 .,0.\DipoleDeriv=-0.1910582,-0.0006799,0.,-0.0006799,-0.1965211,0.,0., 0.,-0.1966044,-0.1910582,-0.0006799,0.,-0.0006799,-0.1965211,0.,0.,0., -0.1966044,0.1910582,0.0006799,0.,0.0006799,0.1965211,0.,0.,0.,0.19660 44,0.1910582,0.0006799,0.,0.0006799,0.1965211,0.,0.,0.,0.1966044\Polar =27.5522394,-2.4134953,8.1590469,0.,0.,7.8631991\PG=D*H [C*(H1C1.C1H1) ]\NImag=0\\1.53986382,-0.18434248,0.05861410,0.,0.,0.03601728,-1.12897 803,0.13656772,0.,1.53986382,0.13656772,-0.03161351,0.,-0.18434248,0.0 5861410,0.,0.,-0.01487295,0.,0.,0.03601728,0.00526379,-0.00081441,0.,- 0.41614958,0.04858917,0.,0.41104010,-0.00081441,-0.00128028,0.,0.04858 917,-0.02572031,0.,-0.04868298,0.01985704,0.,0.,-0.00138011,0.,0.,-0.0 1976422,0.,0.,0.01388944,-0.41614958,0.04858917,0.,0.00526379,-0.00081 441,0.,-0.00015431,0.00090822,0.,0.41104010,0.04858917,-0.02572031,0., -0.00081441,-0.00128028,0.,0.00090822,0.00714356,0.,-0.04868298,0.0198 5704,0.,0.,-0.01976422,0.,0.,-0.00138011,0.,0.,0.00725489,0.,0.,0.0138 8944\\-0.00001145,0.00000140,0.,0.00001145,-0.00000140,0.,0.00000056,- 0.00000007,0.,-0.00000056,0.00000007,0.\\\@ Where a calculator on the ENIAC is equipped with 18,000 vacuum tubes and weighs 30 tons, computers inthe future may have only 1,000 vacuum tubes and weigh only 1 1/2 tons. ---Popular Mechanics, March 1949 Job cpu time: 0 days 0 hours 0 minutes 21.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 12 21:20:50 2018.