Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/359156/Gau-11746.inp" -scrdir="/scratch/webmo-13362/359156/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 11747. 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 6-Apr-2019 ****************************************** ------------------------------------------ #N MP2/6-31G(d) OPT FREQ Geom=Connectivity ------------------------------------------ 1/18=20,19=15,38=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=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ----------------------- Ethyne (C2H2) Acetylene ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 1.19051 -0.22708 -0.00523 H 2.26115 -0.4313 -0.00994 H -1.07064 0.20422 0.0047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.212 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-07 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 1.190505 -0.227084 -0.005231 3 1 0 2.261147 -0.431304 -0.009935 4 1 0 -1.070642 0.204220 0.004704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 C 1.211980 0.000000 3 H 2.301936 1.089955 0.000000 4 H 1.089955 2.301936 3.391891 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 0.605990 2 6 0 0.000000 0.000000 -0.605990 3 1 0 0.000000 0.000000 -1.695946 4 1 0 0.000000 0.000000 1.695946 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 34.5892825 34.5892825 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 24.4590467116 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 1.55D-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= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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=1033388. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -76.8145939492 A.U. after 9 cycles NFock= 9 Conv=0.82D-09 -V/T= 2.0043 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 34 NBasis= 34 NAE= 7 NBE= 7 NFC= 2 NFV= 0 NROrb= 32 NOA= 5 NOB= 5 NVA= 27 NVB= 27 **** Warning!!: The largest alpha MO coefficient is 0.13766571D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 3 to 7 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1244358082D-01 E2= -0.3045934163D-01 alpha-beta T2 = 0.7704711420D-01 E2= -0.1903918146D+00 beta-beta T2 = 0.1244358082D-01 E2= -0.3045934163D-01 ANorm= 0.1049730573D+01 E2 = -0.2513104978D+00 EUMP2 = -0.77065904447050D+02 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=1016666. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=9.89D-03 Max=7.68D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.49D-03 Max=2.41D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.23D-04 Max=3.00D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.67D-05 Max=4.12D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.19D-06 Max=2.02D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.71D-07 Max=2.05D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=9.74D-09 Max=5.07D-08 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.65D-10 Max=5.96D-09 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=5.39D-11 Max=2.63D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 8 iterations. 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 -- -11.24469 -11.24121 -1.01531 -0.75077 -0.66156 Alpha occ. eigenvalues -- -0.39793 -0.39793 Alpha virt. eigenvalues -- 0.21492 0.21492 0.24020 0.28906 0.61213 Alpha virt. eigenvalues -- 0.64843 0.74842 0.74842 0.90469 0.90469 Alpha virt. eigenvalues -- 0.93910 1.03888 1.26648 1.52417 1.72599 Alpha virt. eigenvalues -- 1.79176 1.79176 1.81956 1.81956 2.24652 Alpha virt. eigenvalues -- 2.24652 2.74515 2.81964 2.81964 3.54898 Alpha virt. eigenvalues -- 4.53812 4.73520 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.843822 1.104292 -0.004883 0.344282 2 C 1.104292 4.843822 0.344282 -0.004883 3 H -0.004883 0.344282 0.371781 0.001308 4 H 0.344282 -0.004883 0.001308 0.371781 Mulliken charges: 1 1 C -0.287513 2 C -0.287513 3 H 0.287513 4 H 0.287513 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): = 61.0754 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= -13.5177 YY= -13.5177 ZZ= -6.3166 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4003 YY= -2.4003 ZZ= 4.8007 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= -14.3722 YYYY= -14.3722 ZZZZ= -35.4692 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.7907 XXZZ= -12.0828 YYZZ= -12.0828 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.445904671155D+01 E-N=-2.276177647446D+02 KE= 7.648924949848D+01 Symmetry AG KE= 3.787879703545D+01 Symmetry B1G KE= 1.467656952352D-31 Symmetry B2G KE= 7.109664706835D-32 Symmetry B3G KE= 1.722665066638D-32 Symmetry AU KE= 8.231029009604D-32 Symmetry B1U KE= 3.441412502976D+01 Symmetry B2U KE= 2.098163716637D+00 Symmetry B3U KE= 2.098163716637D+00 Calling FoFJK, ICntrl= 10002127 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 -0.029330279 0.005594627 0.000128873 2 6 0.029330279 -0.005594627 -0.000128873 3 1 -0.017658361 0.003368258 0.000077588 4 1 0.017658361 -0.003368258 -0.000077588 ------------------------------------------------------------------- Cartesian Forces: Max 0.029330279 RMS 0.014228789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017976899 RMS 0.010606809 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 0.99027 R2 0.00000 0.34818 R3 0.00000 0.00000 0.34818 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 0.34818 Eigenvalues --- 0.34818 0.99027 RFO step: Lambda=-1.98809904D-03 EMin= 2.35421104D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02445128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.85D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29031 0.01188 0.00000 0.01198 0.01198 2.30229 R2 2.05972 -0.01798 0.00000 -0.05134 -0.05134 2.00838 R3 2.05972 -0.01798 0.00000 -0.05134 -0.05134 2.00838 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 0.017977 0.000450 NO RMS Force 0.010607 0.000300 NO Maximum Displacement 0.044547 0.001800 NO RMS Displacement 0.024451 0.001200 NO Predicted change in Energy=-9.994318D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003112 0.000594 0.000014 2 6 0 1.193617 -0.227677 -0.005245 3 1 0 2.237574 -0.426808 -0.009832 4 1 0 -1.047069 0.199724 0.004601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 C 1.218317 0.000000 3 H 2.281106 1.062788 0.000000 4 H 1.062788 2.281106 3.343894 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 0.609159 2 6 0 0.000000 0.000000 -0.609159 3 1 0 0.000000 0.000000 -1.671947 4 1 0 0.000000 0.000000 1.671947 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 34.7570116 34.7570116 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 24.5536432470 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 1.55D-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-13362/359156/Gau-11747.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= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1033358. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -76.8153788808 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0035 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 34 NBasis= 34 NAE= 7 NBE= 7 NFC= 2 NFV= 0 NROrb= 32 NOA= 5 NOB= 5 NVA= 27 NVB= 27 **** Warning!!: The largest alpha MO coefficient is 0.13173520D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 3 to 7 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1252001202D-01 E2= -0.3054043848D-01 alpha-beta T2 = 0.7706777509D-01 E2= -0.1903151195D+00 beta-beta T2 = 0.1252001202D-01 E2= -0.3054043848D-01 ANorm= 0.1049813221D+01 E2 = -0.2513959965D+00 EUMP2 = -0.77066774877270D+02 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=1016666. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.00D-02 Max=7.83D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.46D-03 Max=2.35D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.14D-04 Max=2.97D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.57D-05 Max=4.01D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.12D-06 Max=2.03D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.66D-07 Max=1.97D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=9.65D-09 Max=4.75D-08 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.65D-10 Max=6.19D-09 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=5.17D-11 Max=2.57D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 0.004076074 -0.000777494 -0.000017910 2 6 -0.004076074 0.000777494 0.000017910 3 1 0.002725165 -0.000519814 -0.000011974 4 1 -0.002725165 0.000519814 0.000011974 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076074 RMS 0.002037812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002774324 RMS 0.001571402 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= -8.70D-04 DEPred=-9.99D-04 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 7.36D-02 DXNew= 5.0454D-01 2.2075D-01 Trust test= 8.71D-01 RLast= 7.36D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.99592 R2 -0.01297 0.37468 R3 -0.01297 0.02650 0.37468 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 0.34818 Eigenvalues --- 0.40062 0.99648 RFO step: Lambda=-1.01925764D-07 EMin= 2.35421104D-03 Quartic linear search produced a step of -0.12386. Iteration 1 RMS(Cart)= 0.00315378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.72D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30229 -0.00138 -0.00148 0.00031 -0.00117 2.30111 R2 2.00838 0.00277 0.00636 0.00010 0.00646 2.01484 R3 2.00838 0.00277 0.00636 0.00010 0.00646 2.01484 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 0.002774 0.000450 NO RMS Force 0.001571 0.000300 NO Maximum Displacement 0.005767 0.001800 NO RMS Displacement 0.003154 0.001200 NO Predicted change in Energy=-1.983305D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002807 0.000536 0.000012 2 6 0 1.193312 -0.227619 -0.005243 3 1 0 2.240626 -0.427390 -0.009845 4 1 0 -1.050121 0.200306 0.004614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 C 1.217697 0.000000 3 H 2.283902 1.066206 0.000000 4 H 1.066206 2.283902 3.350108 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 0.608848 2 6 0 0.000000 0.000000 -0.608848 3 1 0 0.000000 0.000000 -1.675054 4 1 0 0.000000 0.000000 1.675054 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 34.7286262 34.7286262 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 24.5387643306 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 1.56D-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-13362/359156/Gau-11747.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=1033358. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -76.8153868480 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0037 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 34 NBasis= 34 NAE= 7 NBE= 7 NFC= 2 NFV= 0 NROrb= 32 NOA= 5 NOB= 5 NVA= 27 NVB= 27 **** Warning!!: The largest alpha MO coefficient is 0.13247612D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 3 to 7 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1251359830D-01 E2= -0.3053314364D-01 alpha-beta T2 = 0.7708224247D-01 E2= -0.1903403652D+00 beta-beta T2 = 0.1251359830D-01 E2= -0.3053314364D-01 ANorm= 0.1049814002D+01 E2 = -0.2514066525D+00 EUMP2 = -0.77066793500446D+02 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=1016666. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.00D-02 Max=7.81D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.47D-03 Max=2.36D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.15D-04 Max=2.97D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.58D-05 Max=4.03D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.13D-06 Max=2.03D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.66D-07 Max=1.98D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=9.66D-09 Max=4.79D-08 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.65D-10 Max=6.17D-09 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=5.20D-11 Max=2.58D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 0.000063549 -0.000012122 -0.000000279 2 6 -0.000063549 0.000012122 0.000000279 3 1 -0.000013301 0.000002537 0.000000058 4 1 0.000013301 -0.000002537 -0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063549 RMS 0.000026984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000078237 RMS 0.000030444 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= -1.86D-05 DEPred=-1.98D-05 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 9.21D-03 DXNew= 5.0454D-01 2.7622D-02 Trust test= 9.39D-01 RLast= 9.21D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.99047 R2 -0.01045 0.38900 R3 -0.01045 0.04082 0.38900 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 0.34818 Eigenvalues --- 0.42943 0.99086 RFO step: Lambda= 0.00000000D+00 EMin= 2.35421104D-03 Quartic linear search produced a step of -0.00223. Iteration 1 RMS(Cart)= 0.00004465 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.18D-08 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30111 -0.00008 0.00000 -0.00008 -0.00008 2.30103 R2 2.01484 -0.00001 -0.00001 -0.00002 -0.00003 2.01480 R3 2.01484 -0.00001 -0.00001 -0.00002 -0.00003 2.01480 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 0.000078 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000072 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-3.570363D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2177 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.0662 -DE/DX = 0.0 ! ! R3 R(2,3) 1.0662 -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 -0.002807 0.000536 0.000012 2 6 0 1.193312 -0.227619 -0.005243 3 1 0 2.240626 -0.427390 -0.009845 4 1 0 -1.050121 0.200306 0.004614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 C 1.217697 0.000000 3 H 2.283902 1.066206 0.000000 4 H 1.066206 2.283902 3.350108 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 0.608848 2 6 0 0.000000 0.000000 -0.608848 3 1 0 0.000000 0.000000 -1.675054 4 1 0 0.000000 0.000000 1.675054 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 34.7286262 34.7286262 ********************************************************************** 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 -- -11.24437 -11.24100 -1.01505 -0.76112 -0.66950 Alpha occ. eigenvalues -- -0.39690 -0.39690 Alpha virt. eigenvalues -- 0.21239 0.21239 0.24636 0.29476 0.60985 Alpha virt. eigenvalues -- 0.64702 0.74971 0.74971 0.90319 0.90319 Alpha virt. eigenvalues -- 0.93878 1.04572 1.28345 1.52947 1.74253 Alpha virt. eigenvalues -- 1.78495 1.78495 1.82080 1.82080 2.24264 Alpha virt. eigenvalues -- 2.24264 2.76142 2.80968 2.80968 3.55791 Alpha virt. eigenvalues -- 4.54854 4.76018 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.844642 1.095674 -0.007288 0.349482 2 C 1.095674 4.844642 0.349482 -0.007288 3 H -0.007288 0.349482 0.373913 0.001383 4 H 0.349482 -0.007288 0.001383 0.373913 Mulliken charges: 1 1 C -0.282510 2 C -0.282510 3 H 0.282510 4 H 0.282510 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): = 60.7569 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= -13.4843 YY= -13.4843 ZZ= -6.4314 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3510 YY= -2.3510 ZZ= 4.7019 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= -14.3426 YYYY= -14.3426 ZZZZ= -35.8676 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.7809 XXZZ= -11.9014 YYZZ= -11.9014 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.453876433062D+01 E-N=-2.277943808603D+02 KE= 7.653575050049D+01 Symmetry AG KE= 3.789777002157D+01 Symmetry B1G KE= 5.623899233287D-32 Symmetry B2G KE= 2.102414461105D-34 Symmetry B3G KE= 5.102875062866D-31 Symmetry AU KE= 3.167680584654D-32 Symmetry B1U KE= 3.445270000950D+01 Symmetry B2U KE= 2.092640234707D+00 Symmetry B3U KE= 2.092640234707D+00 1\1\GINC-COMPUTE-0-5\FOpt\RMP2-FC\6-31G(d)\C2H2\ZDANOVSKAIA\06-Apr-201 9\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\Ethyne (C2H2) Acetyle ne\\0,1\C,-0.0028074237,0.0005355037,0.0000123353\C,1.1933124322,-0.22 76193323,-0.0052432438\H,2.2406255524,-0.4273899088,-0.0098449874\H,-1 .0501205438,0.2003060802,0.0046140789\\Version=EM64L-G09RevD.01\State= 1-SGG\HF=-76.8153868\MP2=-77.0667935\RMSD=2.170e-09\RMSF=2.698e-05\Dip ole=0.,0.,0.\PG=D*H [C*(H1C1.C1H1)]\\@ One man practicing sportsmanship is far better than 50 preaching it. -- Knute K. Rockne Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 6 17:11:03 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/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=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/359156/Gau-11747.chk" ----------------------- Ethyne (C2H2) Acetylene ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0028074237,0.0005355037,0.0000123353 C,0,1.1933124322,-0.2276193323,-0.0052432438 H,0,2.2406255524,-0.4273899088,-0.0098449874 H,0,-1.0501205438,0.2003060802,0.0046140789 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2177 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0662 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.0662 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 -0.002807 0.000536 0.000012 2 6 0 1.193312 -0.227619 -0.005243 3 1 0 2.240626 -0.427390 -0.009845 4 1 0 -1.050121 0.200306 0.004614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 C 1.217697 0.000000 3 H 2.283902 1.066206 0.000000 4 H 1.066206 2.283902 3.350108 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 0.608848 2 6 0 0.000000 0.000000 -0.608848 3 1 0 0.000000 0.000000 -1.675054 4 1 0 0.000000 0.000000 1.675054 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 34.7286262 34.7286262 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 24.5387643306 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 1.56D-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-13362/359156/Gau-11747.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=1033358. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RHF) = -76.8153868480 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0037 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 34 NBasis= 34 NAE= 7 NBE= 7 NFC= 2 NFV= 0 NROrb= 32 NOA= 5 NOB= 5 NVA= 27 NVB= 27 **** Warning!!: The largest alpha MO coefficient is 0.13247612D+02 Disk-based method using ON**2 memory for 5 occupieds at a time. Permanent disk used for amplitudes= 43092 words. Estimated scratch disk usage= 896080 words. Actual scratch disk usage= 896080 words. JobTyp=1 Pass 1: I= 3 to 7 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1251359830D-01 E2= -0.3053314364D-01 alpha-beta T2 = 0.7708224248D-01 E2= -0.1903403652D+00 beta-beta T2 = 0.1251359830D-01 E2= -0.3053314364D-01 ANorm= 0.1049814002D+01 E2 = -0.2514066525D+00 EUMP2 = -0.77066793500462D+02 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=1016544. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 15. 12 vectors produced by pass 0 Test12= 1.26D-15 6.67D-09 XBig12= 1.06D+01 2.09D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.26D-15 6.67D-09 XBig12= 6.27D-01 2.97D-01. 12 vectors produced by pass 2 Test12= 1.26D-15 6.67D-09 XBig12= 5.06D-03 3.24D-02. 12 vectors produced by pass 3 Test12= 1.26D-15 6.67D-09 XBig12= 3.93D-05 2.62D-03. 12 vectors produced by pass 4 Test12= 1.26D-15 6.67D-09 XBig12= 3.25D-07 2.71D-04. 12 vectors produced by pass 5 Test12= 1.26D-15 6.67D-09 XBig12= 5.76D-10 9.40D-06. 6 vectors produced by pass 6 Test12= 1.26D-15 6.67D-09 XBig12= 9.69D-13 4.55D-07. 1 vectors produced by pass 7 Test12= 1.26D-15 6.67D-09 XBig12= 3.99D-15 3.59D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 79 with 12 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. MDV= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 71442 In DefCFB: NBatch= 1 ICI= 7 ICA= 27 LFMax= 14 Large arrays: LIAPS= 873936 LIARS= 674730 words. Semi-Direct transformation. ModeAB= 4 MOrb= 7 LenV= 33374473 LASXX= 113631 LTotXX= 113631 LenRXX= 237454 LTotAB= 123823 MaxLAS= 85680 LenRXY= 0 NonZer= 351085 LenScr= 1052672 LnRSAI= 85680 LnScr1= 785920 LExtra= 0 Total= 2161726 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 7. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1251359830D-01 E2= -0.3053314364D-01 alpha-beta T2 = 0.7708224248D-01 E2= -0.1903403652D+00 beta-beta T2 = 0.1251359830D-01 E2= -0.3053314364D-01 ANorm= 0.1484661200D+01 E2 = -0.2514066525D+00 EUMP2 = -0.77066793500462D+02 IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.00D-02 Max=7.81D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.47D-03 Max=2.36D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.15D-04 Max=2.97D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.58D-05 Max=4.03D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.13D-06 Max=2.03D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.66D-07 Max=1.98D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=9.66D-09 Max=4.79D-08 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.65D-10 Max=6.17D-09 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=5.20D-11 Max=2.58D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 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. R2 and R3 integrals will be kept in memory, NReq= 1174620. DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 28 NAA= 0 NBB= 0. Discarding MO integrals. ********************************************************************** 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 -- -11.24437 -11.24100 -1.01505 -0.76112 -0.66950 Alpha occ. eigenvalues -- -0.39690 -0.39690 Alpha virt. eigenvalues -- 0.21239 0.21239 0.24636 0.29476 0.60985 Alpha virt. eigenvalues -- 0.64702 0.74971 0.74971 0.90319 0.90319 Alpha virt. eigenvalues -- 0.93878 1.04572 1.28345 1.52947 1.74253 Alpha virt. eigenvalues -- 1.78495 1.78495 1.82080 1.82080 2.24264 Alpha virt. eigenvalues -- 2.24264 2.76142 2.80968 2.80968 3.55791 Alpha virt. eigenvalues -- 4.54854 4.76018 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.844642 1.095674 -0.007288 0.349482 2 C 1.095674 4.844642 0.349482 -0.007288 3 H -0.007288 0.349482 0.373913 0.001383 4 H 0.349482 -0.007288 0.001383 0.373913 Mulliken charges: 1 1 C -0.282510 2 C -0.282510 3 H 0.282510 4 H 0.282510 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 -0.203979 2 C -0.203979 3 H 0.203979 4 H 0.203979 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): = 60.7569 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= -13.4843 YY= -13.4843 ZZ= -6.4314 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3510 YY= -2.3510 ZZ= 4.7019 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= -14.3426 YYYY= -14.3426 ZZZZ= -35.8676 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.7809 XXZZ= -11.9014 YYZZ= -11.9014 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.453876433062D+01 E-N=-2.277943808603D+02 KE= 7.653575050049D+01 Symmetry AG KE= 3.789777002157D+01 Symmetry B1G KE= 9.613434408508D-32 Symmetry B2G KE= 7.877128804933D-32 Symmetry B3G KE= 4.570672348107D-31 Symmetry AU KE= 5.478664545357D-32 Symmetry B1U KE= 3.445270000950D+01 Symmetry B2U KE= 2.092640234707D+00 Symmetry B3U KE= 2.092640234707D+00 Exact polarizability: 7.620 0.000 7.620 0.000 0.000 26.635 Approx polarizability: 7.108 0.000 7.108 0.000 0.000 28.999 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0005 -0.0005 0.0012 10.9225 10.9225 374.9327 Low frequencies --- 374.9327 748.0762 748.0762 Diagonal vibrational polarizability: 4.2514204 4.2514204 0.1888131 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 -- 374.9326 374.9326 748.0762 Red. masses -- 1.5649 1.5649 1.0848 Frc consts -- 0.1296 0.1296 0.3577 IR Inten -- 0.0000 0.0000 88.4082 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.10 0.00 -0.10 0.13 0.00 0.06 0.01 0.00 2 6 -0.13 -0.10 0.00 0.10 -0.13 0.00 0.06 0.01 0.00 3 1 0.54 0.42 0.00 -0.42 0.54 0.00 -0.69 -0.13 0.00 4 1 -0.54 -0.42 0.00 0.42 -0.54 0.00 -0.69 -0.13 0.00 4 5 6 PIU SGG SGU Frequencies -- 748.0762 2001.1420 3480.0582 Red. masses -- 1.0848 4.0800 1.0848 Frc consts -- 0.3577 9.6265 7.7407 IR Inten -- 88.4082 0.0000 84.9713 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.00 0.00 0.37 0.00 0.00 0.06 2 6 -0.01 0.06 0.00 0.00 0.00 -0.37 0.00 0.00 0.06 3 1 0.13 -0.69 0.00 0.00 0.00 -0.60 0.00 0.00 -0.70 4 1 0.13 -0.69 0.00 0.00 0.00 0.60 0.00 0.00 -0.70 7 SGG Frequencies -- 3568.2769 Red. masses -- 1.2041 Frc consts -- 9.0332 IR Inten -- 0.0000 Atom AN X Y Z 1 6 0.00 0.00 0.09 2 6 0.00 0.00 -0.09 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 51.966962 51.966962 X 0.000000 0.575379 0.817887 Y 0.000000 0.817887 -0.575379 Z 1.000000 0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 1.66671 Rotational constant (GHZ): 34.728626 Zero-point vibrational energy 67562.1 (Joules/Mol) 16.14772 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 539.44 539.44 1076.31 1076.31 2879.19 (Kelvin) 5007.02 5133.95 Zero-point correction= 0.025733 (Hartree/Particle) Thermal correction to Energy= 0.028953 Thermal correction to Enthalpy= 0.029897 Thermal correction to Gibbs Free Energy= 0.006497 Sum of electronic and zero-point Energies= -77.041060 Sum of electronic and thermal Energies= -77.037841 Sum of electronic and thermal Enthalpies= -77.036897 Sum of electronic and thermal Free Energies= -77.060297 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.168 9.507 49.250 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.704 Rotational 0.592 1.987 10.917 Vibrational 16.687 4.539 2.628 Vibration 1 0.746 1.523 1.060 Vibration 2 0.746 1.523 1.060 Q Log10(Q) Ln(Q) Total Bot 0.102731D-02 -2.988299 -6.880813 Total V=0 0.704771D+09 8.848048 20.373383 Vib (Bot) 0.220216D-11 -11.657151 -26.841583 Vib (Bot) 1 0.483936D+00 -0.315212 -0.725802 Vib (Bot) 2 0.483936D+00 -0.315212 -0.725802 Vib (V=0) 0.151076D+01 0.179196 0.412613 Vib (V=0) 1 0.119584D+01 0.077673 0.178849 Vib (V=0) 2 0.119584D+01 0.077673 0.178849 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.521564D+07 6.717307 15.467172 Rotational 0.894427D+02 1.951545 4.493598 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063550 -0.000012122 -0.000000279 2 6 -0.000063550 0.000012122 0.000000279 3 1 -0.000013302 0.000002537 0.000000058 4 1 0.000013302 -0.000002537 -0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063550 RMS 0.000026985 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078239 RMS 0.000030444 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 1.03583 R2 -0.00649 0.42624 R3 -0.00649 0.00013 0.42624 A1 0.00000 0.00000 0.00000 0.04659 A2 0.00000 0.00000 0.00000 -0.03331 0.04659 A3 0.00000 0.00000 0.00000 0.00004 -0.00003 A4 0.00000 0.00000 0.00000 -0.00003 0.00004 A3 A4 A3 0.04496 A4 -0.03214 0.04496 ITU= 0 Eigenvalues --- 0.01282 0.01329 0.07710 0.07991 0.42611 Eigenvalues --- 0.42623 1.03597 Angle between quadratic step and forces= 17.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004299 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.74D-08 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30111 -0.00008 0.00000 -0.00008 -0.00008 2.30104 R2 2.01484 -0.00001 0.00000 -0.00003 -0.00003 2.01480 R3 2.01484 -0.00001 0.00000 -0.00003 -0.00003 2.01480 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 0.000078 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000070 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-3.416670D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2177 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.0662 -DE/DX = 0.0 ! ! R3 R(2,3) 1.0662 -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-0-5\Freq\RMP2-FC\6-31G(d)\C2H2\ZDANOVSKAIA\06-Apr-201 9\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G(d) Freq\\Ethyne (C2H2) Acetylene\\0,1\C,-0.0028074237,0.0005355037,0.000 0123353\C,1.1933124322,-0.2276193323,-0.0052432438\H,2.2406255524,-0.4 273899088,-0.0098449874\H,-1.0501205438,0.2003060802,0.0046140789\\Ver sion=EM64L-G09RevD.01\State=1-SGG\HF=-76.8153868\MP2=-77.0667935\RMSD= 0.000e+00\RMSF=2.698e-05\ZeroPoint=0.025733\Thermal=0.0289527\Dipole=0 .,0.,0.\DipoleDeriv=-0.2014334,-0.0007418,-0.0000171,-0.0007418,-0.205 181,0.0000033,-0.0000171,0.0000033,-0.2053224,-0.2014334,-0.0007418,-0 .0000171,-0.0007418,-0.205181,0.0000033,-0.0000171,0.0000033,-0.205322 4,0.2014334,0.0007418,0.0000171,0.0007418,0.205181,-0.0000033,0.000017 1,-0.0000033,0.2053224,0.2014334,0.0007418,0.0000171,0.0007418,0.20518 1,-0.0000033,0.0000171,-0.0000033,0.2053224\Polar=25.9667081,-3.499516 2,8.2877342,-0.0806119,0.0153764,7.6205704\PG=D*H [C*(H1C1.C1H1)]\NIma g=0\\1.42402600,-0.26737951,0.07326919,-0.00615913,0.00117483,0.022294 73,-1.01218714,0.19257876,0.00443608,1.42402600,0.19257876,-0.03931130 ,-0.00084616,-0.26737951,0.07326919,0.00443608,-0.00084616,-0.00259720 ,-0.00615913,0.00117483,0.02229473,0.00620021,-0.00220121,-0.00005071, -0.41803907,0.07700196,0.00177375,0.41167440,-0.00220121,-0.00491993,0 .00000967,0.07700196,-0.02903796,-0.00033834,-0.07633451,0.02604515,-0 .00005071,0.00000967,-0.00533958,0.00177375,-0.00033834,-0.01435795,-0 .00175838,0.00033540,0.01149239,-0.41803907,0.07700196,0.00177375,0.00 620021,-0.00220121,-0.00005071,0.00016446,0.00153376,0.00003533,0.4116 7440,0.07700196,-0.02903796,-0.00033834,-0.00220121,-0.00491993,0.0000 0967,0.00153376,0.00791274,-0.00000674,-0.07633451,0.02604515,0.001773 75,-0.00033834,-0.01435795,-0.00005071,0.00000967,-0.00533958,0.000035 33,-0.00000674,0.00820514,-0.00175838,0.00033540,0.01149239\\-0.000063 55,0.00001212,0.00000028,0.00006355,-0.00001212,-0.00000028,0.00001330 ,-0.00000254,-0.00000006,-0.00001330,0.00000254,0.00000006\\\@ IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW Job cpu time: 0 days 0 hours 0 minutes 4.8 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 6 17:11:08 2019.