Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/254379/Gau-8671.inp" -scrdir="/scratch/webmo-13362/254379/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 8672. 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 14-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; ---- C2H4 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 Variables: B1 1.309 B2 1.09 B3 1.09 B4 1.09 B5 1.09 A1 120. A2 120. A3 120. A4 120. D1 180. D2 0. D3 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.309 estimate D2E/DX2 ! ! R2 R(1,5) 1.09 estimate D2E/DX2 ! ! R3 R(1,6) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.09 estimate D2E/DX2 ! ! R5 R(2,4) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(5,1,6) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,4) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,4) 120.0 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,2,4) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.309000 3 1 0 0.943968 0.000000 1.854000 4 1 0 -0.943968 0.000000 1.854000 5 1 0 0.943968 0.000000 -0.545000 6 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.309000 0.000000 3 H 2.080479 1.090000 0.000000 4 H 2.080479 1.090000 1.887935 0.000000 5 H 1.090000 2.080479 2.399000 3.052786 0.000000 6 H 1.090000 2.080479 3.052786 2.399000 1.887935 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.654500 2 6 0 0.000000 0.000000 -0.654500 3 1 0 0.000000 0.943968 -1.199500 4 1 0 0.000000 -0.943968 -1.199500 5 1 0 0.000000 0.943968 1.199500 6 1 0 0.000000 -0.943968 1.199500 --------------------------------------------------------------------- Rotational constants (GHZ): 140.6882418 31.4268504 25.6885568 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 5 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 5 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 5 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 5 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.6579164312 Hartrees. NAtoms= 6 NActive= 6 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= 38 RedAO= T EigKep= 9.73D-03 NBF= 10 1 3 5 1 10 5 3 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 1 10 5 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 (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B3U) (B2U) (B2G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B1U) (B3G) (B3U) (B1G) (AU) (AG) (B2U) (AG) (B1U) (B2G) (B3G) (B1U) (AG) (B1U) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=1162687. 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) = -78.5859375182 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B3U) (B2U) (B2G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B1U) (B3G) (B3U) (B1G) (AU) (AG) (B2U) (AG) (B1U) (B2G) (B3G) (B1U) (AG) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18047 -10.17941 -0.76064 -0.57004 -0.47256 Alpha occ. eigenvalues -- -0.41044 -0.35329 -0.27009 Alpha virt. eigenvalues -- 0.02471 0.11651 0.13976 0.16091 0.24560 Alpha virt. eigenvalues -- 0.33144 0.47172 0.54535 0.59043 0.64084 Alpha virt. eigenvalues -- 0.64900 0.72156 0.84098 0.87534 0.92564 Alpha virt. eigenvalues -- 0.93276 1.11984 1.27120 1.47303 1.53703 Alpha virt. eigenvalues -- 1.84057 1.88964 1.97922 2.12221 2.32411 Alpha virt. eigenvalues -- 2.41186 2.66763 2.73200 4.10463 4.24411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.907017 0.692894 -0.038324 -0.038324 0.378706 0.378706 2 C 0.692894 4.907017 0.378706 0.378706 -0.038324 -0.038324 3 H -0.038324 0.378706 0.563368 -0.039522 -0.010297 0.005734 4 H -0.038324 0.378706 -0.039522 0.563368 0.005734 -0.010297 5 H 0.378706 -0.038324 -0.010297 0.005734 0.563368 -0.039522 6 H 0.378706 -0.038324 0.005734 -0.010297 -0.039522 0.563368 Mulliken charges: 1 1 C -0.280674 2 C -0.280674 3 H 0.140337 4 H 0.140337 5 H 0.140337 6 H 0.140337 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): = 80.7989 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= -14.9842 YY= -11.9117 ZZ= -12.3274 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9098 YY= 1.1627 ZZ= 0.7470 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= -15.4737 YYYY= -26.3532 ZZZZ= -65.4956 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5970 XXZZ= -14.1555 YYZZ= -13.0666 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.365791643123D+01 E-N=-2.487600005265D+02 KE= 7.783119086760D+01 Symmetry AG KE= 3.743843596484D+01 Symmetry B1G KE= 3.052661590293D-34 Symmetry B2G KE= 5.503345269202D-33 Symmetry B3G KE= 2.093978854050D+00 Symmetry AU KE= 3.511541497212D-34 Symmetry B1U KE= 3.433421131354D+01 Symmetry B2U KE= 1.869227069155D+00 Symmetry B3U KE= 2.095337666006D+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 0.000000000 0.000000000 -0.024224983 2 6 0.000000000 0.000000000 0.024224983 3 1 -0.004784455 0.000000000 0.004394070 4 1 0.004784455 0.000000000 0.004394070 5 1 -0.004784455 0.000000000 -0.004394070 6 1 0.004784455 0.000000000 -0.004394070 ------------------------------------------------------------------- Cartesian Forces: Max 0.024224983 RMS 0.008636148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033013123 RMS 0.009389033 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.64754 R2 0.00000 0.34813 R3 0.00000 0.00000 0.34813 R4 0.00000 0.00000 0.00000 0.34813 R5 0.00000 0.00000 0.00000 0.00000 0.34813 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.03293 D2 0.00000 0.00000 0.03293 D3 0.00000 0.00000 0.00000 0.03293 D4 0.00000 0.00000 0.00000 0.00000 0.03293 ITU= 0 Eigenvalues --- 0.03293 0.03293 0.03293 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.64754 RFO step: Lambda=-3.05098335D-03 EMin= 3.29251128D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04033292 RMS(Int)= 0.00036711 Iteration 2 RMS(Cart)= 0.00036309 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.17D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47365 0.03301 0.00000 0.05074 0.05074 2.52439 R2 2.05980 -0.00195 0.00000 -0.00554 -0.00554 2.05426 R3 2.05980 -0.00195 0.00000 -0.00554 -0.00554 2.05426 R4 2.05980 -0.00195 0.00000 -0.00554 -0.00554 2.05426 R5 2.05980 -0.00195 0.00000 -0.00554 -0.00554 2.05426 A1 2.09440 0.00426 0.00000 0.02610 0.02610 2.12049 A2 2.09440 0.00426 0.00000 0.02610 0.02610 2.12049 A3 2.09440 -0.00851 0.00000 -0.05220 -0.05220 2.04220 A4 2.09440 0.00426 0.00000 0.02610 0.02610 2.12049 A5 2.09440 0.00426 0.00000 0.02610 0.02610 2.12049 A6 2.09440 -0.00851 0.00000 -0.05220 -0.05220 2.04220 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.033013 0.000450 NO RMS Force 0.009389 0.000300 NO Maximum Displacement 0.068674 0.001800 NO RMS Displacement 0.040251 0.001200 NO Predicted change in Energy=-1.542073D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.013426 2 6 0 0.000000 0.000000 1.322426 3 1 0 0.926924 0.000000 1.890341 4 1 0 -0.926924 0.000000 1.890341 5 1 0 0.926924 0.000000 -0.581341 6 1 0 -0.926924 0.000000 -0.581341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335852 0.000000 3 H 2.117431 1.087067 0.000000 4 H 2.117431 1.087067 1.853847 0.000000 5 H 1.087067 2.117431 2.471682 3.089654 0.000000 6 H 1.087067 2.117431 3.089654 2.471682 1.853847 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.667926 2 6 0 0.000000 0.000000 -0.667926 3 1 0 0.000000 0.926924 -1.235841 4 1 0 0.000000 -0.926924 -1.235841 5 1 0 0.000000 0.926924 1.235841 6 1 0 0.000000 -0.926924 1.235841 --------------------------------------------------------------------- Rotational constants (GHZ): 145.9097013 29.9678862 24.8616403 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 5 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 5 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 5 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 5 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.2834796840 Hartrees. NAtoms= 6 NActive= 6 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= 38 RedAO= T EigKep= 1.09D-02 NBF= 10 1 3 5 1 10 5 3 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 1 10 5 3 Initial guess from the checkpoint file: "/scratch/webmo-13362/254379/Gau-8672.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 (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) 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=1162687. 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) = -78.5874093762 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0107 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 0.000000000 0.000000000 0.006811562 2 6 0.000000000 0.000000000 -0.006811562 3 1 -0.000402350 0.000000000 0.000856552 4 1 0.000402350 0.000000000 0.000856552 5 1 -0.000402350 0.000000000 -0.000856552 6 1 0.000402350 0.000000000 -0.000856552 ------------------------------------------------------------------- Cartesian Forces: Max 0.006811562 RMS 0.002313931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005098458 RMS 0.001437952 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.47D-03 DEPred=-1.54D-03 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 5.0454D-01 3.1279D-01 Trust test= 9.54D-01 RLast= 1.04D-01 DXMaxT set to 3.13D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.75677 R2 -0.00412 0.34824 R3 -0.00412 0.00012 0.34824 R4 -0.00412 0.00012 0.00012 0.34824 R5 -0.00412 0.00012 0.00012 0.00012 0.34824 A1 -0.00122 0.00029 0.00029 0.00029 0.00029 A2 -0.00122 0.00029 0.00029 0.00029 0.00029 A3 0.00243 -0.00058 -0.00058 -0.00058 -0.00058 A4 -0.00122 0.00029 0.00029 0.00029 0.00029 A5 -0.00122 0.00029 0.00029 0.00029 0.00029 A6 0.00243 -0.00058 -0.00058 -0.00058 -0.00058 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.15842 A2 -0.00158 0.15842 A3 0.00317 0.00317 0.15366 A4 -0.00158 -0.00158 0.00317 0.15842 A5 -0.00158 -0.00158 0.00317 -0.00158 0.15842 A6 0.00317 0.00317 -0.00634 0.00317 0.00317 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.15366 D1 0.00000 0.03293 D2 0.00000 0.00000 0.03293 D3 0.00000 0.00000 0.00000 0.03293 D4 0.00000 0.00000 0.00000 0.00000 0.03293 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03293 0.03293 0.03293 0.14093 0.16000 Eigenvalues --- 0.16000 0.16000 0.34813 0.34813 0.34813 Eigenvalues --- 0.34845 0.75697 RFO step: Lambda=-6.70039446D-05 EMin= 3.29251128D-02 Quartic linear search produced a step of -0.01997. Iteration 1 RMS(Cart)= 0.00357494 RMS(Int)= 0.00001055 Iteration 2 RMS(Cart)= 0.00001056 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.22D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52439 -0.00510 -0.00101 -0.00565 -0.00666 2.51773 R2 2.05426 0.00010 0.00011 0.00007 0.00018 2.05444 R3 2.05426 0.00010 0.00011 0.00007 0.00018 2.05444 R4 2.05426 0.00010 0.00011 0.00007 0.00018 2.05444 R5 2.05426 0.00010 0.00011 0.00007 0.00018 2.05444 A1 2.12049 0.00064 -0.00052 0.00498 0.00446 2.12495 A2 2.12049 0.00064 -0.00052 0.00498 0.00446 2.12495 A3 2.04220 -0.00129 0.00104 -0.00996 -0.00892 2.03328 A4 2.12049 0.00064 -0.00052 0.00498 0.00446 2.12495 A5 2.12049 0.00064 -0.00052 0.00498 0.00446 2.12495 A6 2.04220 -0.00129 0.00104 -0.00996 -0.00892 2.03328 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005098 0.000450 NO RMS Force 0.001438 0.000300 NO Maximum Displacement 0.004650 0.001800 NO RMS Displacement 0.003578 0.001200 NO Predicted change in Energy=-3.440435D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.011663 2 6 0 0.000000 0.000000 1.320663 3 1 0 0.924463 0.000000 1.892756 4 1 0 -0.924463 0.000000 1.892756 5 1 0 0.924463 0.000000 -0.583756 6 1 0 -0.924463 0.000000 -0.583756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332326 0.000000 3 H 2.116942 1.087163 0.000000 4 H 2.116942 1.087163 1.848926 0.000000 5 H 1.087163 2.116942 2.476512 3.090572 0.000000 6 H 1.087163 2.116942 3.090572 2.476512 1.848926 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.666163 2 6 0 0.000000 0.000000 -0.666163 3 1 0 0.000000 0.924463 -1.238256 4 1 0 0.000000 -0.924463 -1.238256 5 1 0 0.000000 0.924463 1.238256 6 1 0 0.000000 -0.924463 1.238256 --------------------------------------------------------------------- Rotational constants (GHZ): 146.6874589 30.0255152 24.9238436 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 5 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 5 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 5 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 5 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3221689137 Hartrees. NAtoms= 6 NActive= 6 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= 38 RedAO= T EigKep= 1.08D-02 NBF= 10 1 3 5 1 10 5 3 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 1 10 5 3 Initial guess from the checkpoint file: "/scratch/webmo-13362/254379/Gau-8672.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 (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=1162687. 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) = -78.5874538364 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0105 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 0.000000000 0.000000000 0.002091838 2 6 0.000000000 0.000000000 -0.002091838 3 1 -0.000011784 0.000000000 0.000336705 4 1 0.000011784 0.000000000 0.000336705 5 1 -0.000011784 0.000000000 -0.000336705 6 1 0.000011784 0.000000000 -0.000336705 ------------------------------------------------------------------- Cartesian Forces: Max 0.002091838 RMS 0.000715138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001418429 RMS 0.000416753 Search for a local minimum. Step number 3 out of a maximum of 25 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= -4.45D-05 DEPred=-3.44D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-02 DXNew= 5.2605D-01 5.0484D-02 Trust test= 1.29D+00 RLast= 1.68D-02 DXMaxT set to 3.13D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.65302 R2 0.00715 0.34834 R3 0.00715 0.00022 0.34834 R4 0.00715 0.00022 0.00022 0.34834 R5 0.00715 0.00022 0.00022 0.00022 0.34834 A1 0.01246 -0.00146 -0.00146 -0.00146 -0.00146 A2 0.01246 -0.00146 -0.00146 -0.00146 -0.00146 A3 -0.02491 0.00292 0.00292 0.00292 0.00292 A4 0.01246 -0.00146 -0.00146 -0.00146 -0.00146 A5 0.01246 -0.00146 -0.00146 -0.00146 -0.00146 A6 -0.02491 0.00292 0.00292 0.00292 0.00292 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.15653 A2 -0.00347 0.15653 A3 0.00694 0.00694 0.14612 A4 -0.00347 -0.00347 0.00694 0.15653 A5 -0.00347 -0.00347 0.00694 -0.00347 0.15653 A6 0.00694 0.00694 -0.01388 0.00694 0.00694 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.14612 D1 0.00000 0.03293 D2 0.00000 0.00000 0.03293 D3 0.00000 0.00000 0.00000 0.03293 D4 0.00000 0.00000 0.00000 0.00000 0.03293 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03293 0.03293 0.03293 0.11436 0.16000 Eigenvalues --- 0.16000 0.16000 0.34813 0.34813 0.34813 Eigenvalues --- 0.34895 0.65707 RFO step: Lambda=-4.63439914D-07 EMin= 3.29251128D-02 Quartic linear search produced a step of 0.41674. Iteration 1 RMS(Cart)= 0.00159110 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.82D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51773 -0.00142 -0.00278 0.00013 -0.00264 2.51509 R2 2.05444 0.00017 0.00008 0.00056 0.00063 2.05507 R3 2.05444 0.00017 0.00008 0.00056 0.00063 2.05507 R4 2.05444 0.00017 0.00008 0.00056 0.00063 2.05507 R5 2.05444 0.00017 0.00008 0.00056 0.00063 2.05507 A1 2.12495 0.00020 0.00186 0.00012 0.00198 2.12693 A2 2.12495 0.00020 0.00186 0.00012 0.00198 2.12693 A3 2.03328 -0.00040 -0.00372 -0.00024 -0.00395 2.02933 A4 2.12495 0.00020 0.00186 0.00012 0.00198 2.12693 A5 2.12495 0.00020 0.00186 0.00012 0.00198 2.12693 A6 2.03328 -0.00040 -0.00372 -0.00024 -0.00395 2.02933 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001418 0.000450 NO RMS Force 0.000417 0.000300 NO Maximum Displacement 0.002461 0.001800 NO RMS Displacement 0.001592 0.001200 NO Predicted change in Energy=-4.504987D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.010963 2 6 0 0.000000 0.000000 1.319963 3 1 0 0.923615 0.000000 1.894058 4 1 0 -0.923615 0.000000 1.894058 5 1 0 0.923615 0.000000 -0.585058 6 1 0 -0.923615 0.000000 -0.585058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330926 0.000000 3 H 2.117114 1.087497 0.000000 4 H 2.117114 1.087497 1.847229 0.000000 5 H 1.087497 2.117114 2.479117 3.091646 0.000000 6 H 1.087497 2.117114 3.091646 2.479117 1.847229 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.665463 2 6 0 0.000000 0.000000 -0.665463 3 1 0 0.000000 0.923615 -1.239558 4 1 0 0.000000 -0.923615 -1.239558 5 1 0 0.000000 0.923615 1.239558 6 1 0 0.000000 -0.923615 1.239558 --------------------------------------------------------------------- Rotational constants (GHZ): 146.9570251 30.0422156 24.9431275 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 5 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 5 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 5 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 5 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3330843341 Hartrees. NAtoms= 6 NActive= 6 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= 38 RedAO= T EigKep= 1.08D-02 NBF= 10 1 3 5 1 10 5 3 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 1 10 5 3 Initial guess from the checkpoint file: "/scratch/webmo-13362/254379/Gau-8672.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 (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=1162687. 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) = -78.5874582996 A.U. after 6 cycles NFock= 6 Conv=0.20D-08 -V/T= 2.0105 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 0.000000000 0.000000000 -0.000022671 2 6 0.000000000 0.000000000 0.000022671 3 1 -0.000008791 0.000000000 -0.000000145 4 1 0.000008791 0.000000000 -0.000000145 5 1 -0.000008791 0.000000000 0.000000145 6 1 0.000008791 0.000000000 0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022671 RMS 0.000008619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022382 RMS 0.000007499 Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.46D-06 DEPred=-4.50D-06 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 7.45D-03 DXNew= 5.2605D-01 2.2340D-02 Trust test= 9.91D-01 RLast= 7.45D-03 DXMaxT set to 3.13D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.66050 R2 0.00577 0.34853 R3 0.00577 0.00041 0.34853 R4 0.00577 0.00041 0.00041 0.34853 R5 0.00577 0.00041 0.00041 0.00041 0.34853 A1 0.01230 -0.00131 -0.00131 -0.00131 -0.00131 A2 0.01230 -0.00131 -0.00131 -0.00131 -0.00131 A3 -0.02460 0.00262 0.00262 0.00262 0.00262 A4 0.01230 -0.00131 -0.00131 -0.00131 -0.00131 A5 0.01230 -0.00131 -0.00131 -0.00131 -0.00131 A6 -0.02460 0.00262 0.00262 0.00262 0.00262 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.15650 A2 -0.00350 0.15650 A3 0.00701 0.00701 0.14598 A4 -0.00350 -0.00350 0.00701 0.15650 A5 -0.00350 -0.00350 0.00701 -0.00350 0.15650 A6 0.00701 0.00701 -0.01402 0.00701 0.00701 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.14598 D1 0.00000 0.03293 D2 0.00000 0.00000 0.03293 D3 0.00000 0.00000 0.00000 0.03293 D4 0.00000 0.00000 0.00000 0.00000 0.03293 ITU= 1 1 1 0 Eigenvalues --- 0.03293 0.03293 0.03293 0.11420 0.16000 Eigenvalues --- 0.16000 0.16000 0.34813 0.34813 0.34813 Eigenvalues --- 0.34981 0.66420 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99945 0.00055 Iteration 1 RMS(Cart)= 0.00003131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.96D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51509 0.00002 0.00000 0.00003 0.00003 2.51512 R2 2.05507 -0.00001 0.00000 -0.00002 -0.00002 2.05505 R3 2.05507 -0.00001 0.00000 -0.00002 -0.00002 2.05505 R4 2.05507 -0.00001 0.00000 -0.00002 -0.00002 2.05505 R5 2.05507 -0.00001 0.00000 -0.00002 -0.00002 2.05505 A1 2.12693 0.00000 0.00000 0.00002 0.00002 2.12695 A2 2.12693 0.00000 0.00000 0.00002 0.00002 2.12695 A3 2.02933 -0.00001 0.00000 -0.00005 -0.00004 2.02928 A4 2.12693 0.00000 0.00000 0.00002 0.00002 2.12695 A5 2.12693 0.00000 0.00000 0.00002 0.00002 2.12695 A6 2.02933 -0.00001 0.00000 -0.00005 -0.00004 2.02928 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000042 0.001800 YES RMS Displacement 0.000031 0.001200 YES Predicted change in Energy=-1.062031D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3309 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0875 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0875 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0875 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0875 -DE/DX = 0.0 ! ! A1 A(2,1,5) 121.864 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.864 -DE/DX = 0.0 ! ! A3 A(5,1,6) 116.2719 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.864 -DE/DX = 0.0 ! ! A5 A(1,2,4) 121.864 -DE/DX = 0.0 ! ! A6 A(3,2,4) 116.2719 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.010963 2 6 0 0.000000 0.000000 1.319963 3 1 0 0.923615 0.000000 1.894058 4 1 0 -0.923615 0.000000 1.894058 5 1 0 0.923615 0.000000 -0.585058 6 1 0 -0.923615 0.000000 -0.585058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330926 0.000000 3 H 2.117114 1.087497 0.000000 4 H 2.117114 1.087497 1.847229 0.000000 5 H 1.087497 2.117114 2.479117 3.091646 0.000000 6 H 1.087497 2.117114 3.091646 2.479117 1.847229 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.665463 2 6 0 0.000000 0.000000 -0.665463 3 1 0 0.000000 0.923615 -1.239558 4 1 0 0.000000 -0.923615 -1.239558 5 1 0 0.000000 0.923615 1.239558 6 1 0 0.000000 -0.923615 1.239558 --------------------------------------------------------------------- Rotational constants (GHZ): 146.9570251 30.0422156 24.9431275 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B3U) (B2U) (B2G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B1U) (B3G) (B3U) (B1G) (AU) (AG) (B2U) (AG) (B1U) (B2G) (B3G) (B1U) (AG) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18427 -10.18338 -0.75475 -0.57732 -0.46467 Alpha occ. eigenvalues -- -0.41640 -0.35321 -0.26663 Alpha virt. eigenvalues -- 0.01879 0.12236 0.14024 0.15756 0.24405 Alpha virt. eigenvalues -- 0.33237 0.48034 0.54846 0.56857 0.63727 Alpha virt. eigenvalues -- 0.65523 0.69905 0.84748 0.87218 0.93169 Alpha virt. eigenvalues -- 0.94108 1.10574 1.21580 1.46274 1.54518 Alpha virt. eigenvalues -- 1.83290 1.89026 1.98788 2.08827 2.28542 Alpha virt. eigenvalues -- 2.38626 2.70142 2.70534 4.09688 4.24634 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.914257 0.687089 -0.035492 -0.035492 0.377542 0.377542 2 C 0.687089 4.914257 0.377542 0.377542 -0.035492 -0.035492 3 H -0.035492 0.377542 0.562355 -0.043544 -0.008729 0.005144 4 H -0.035492 0.377542 -0.043544 0.562355 0.005144 -0.008729 5 H 0.377542 -0.035492 -0.008729 0.005144 0.562355 -0.043544 6 H 0.377542 -0.035492 0.005144 -0.008729 -0.043544 0.562355 Mulliken charges: 1 1 C -0.285447 2 C -0.285447 3 H 0.142724 4 H 0.142724 5 H 0.142724 6 H 0.142724 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): = 82.2149 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= -15.0313 YY= -12.1180 ZZ= -11.9975 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9824 YY= 0.9309 ZZ= 1.0515 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= -15.5784 YYYY= -26.1763 ZZZZ= -66.7285 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5226 XXZZ= -14.5835 YYZZ= -13.2612 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.333308433412D+01 E-N=-2.480516222505D+02 KE= 7.777002476546D+01 Symmetry AG KE= 3.738154125734D+01 Symmetry B1G KE= 3.003359705178D-34 Symmetry B2G KE= 3.591714916579D-33 Symmetry B3G KE= 2.094429090494D+00 Symmetry AU KE= 3.393536889780D-34 Symmetry B1U KE= 3.432913882442D+01 Symmetry B2U KE= 1.878359216894D+00 Symmetry B3U KE= 2.086556376320D+00 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 Variables: B1=1.33092594 B2=1.08749694 B3=1.08749694 B4=1.08749694 B5=1.08749694 A1=121.86402662 A2=121.86402662 A3=121.86402662 A4=121.86402662 D1=180. D2=0. D3=180. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C2H4\BESSELMAN\14-Apr-2018\0 \\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C2H4\\0,1\C,0.,0.,-0.0 109629716\C,0.,0.,1.3199629716\H,0.9236147394,0.,1.8940582598\H,-0.923 6147394,0.,1.8940582598\H,0.9236147394,0.,-0.5850582598\H,-0.923614739 4,0.,-0.5850582598\\Version=EM64L-G09RevD.01\State=1-AG\HF=-78.5874583 \RMSD=1.997e-09\RMSF=8.619e-06\Dipole=0.,0.,0.\Quadrupole=0.6921168,-1 .4738492,0.7817324,0.,0.,0.\PG=D02H [C2"(C1.C1),SG(H4)]\\@ HOW IS IT THAT THE SKY FEEDS THE STARS? -- LUCRETIUS Job cpu time: 0 days 0 hours 0 minutes 50.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 14 07:19:23 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-13362/254379/Gau-8672.chk" ---- C2H4 ---- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.,-0.0109629716 C,0,0.,0.,1.3199629716 H,0,0.9236147394,0.,1.8940582598 H,0,-0.9236147394,0.,1.8940582598 H,0,0.9236147394,0.,-0.5850582598 H,0,-0.9236147394,0.,-0.5850582598 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3309 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0875 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0875 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0875 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0875 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 121.864 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 121.864 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 116.2719 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.864 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 121.864 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 116.2719 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.010963 2 6 0 0.000000 0.000000 1.319963 3 1 0 0.923615 0.000000 1.894058 4 1 0 -0.923615 0.000000 1.894058 5 1 0 0.923615 0.000000 -0.585058 6 1 0 -0.923615 0.000000 -0.585058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330926 0.000000 3 H 2.117114 1.087497 0.000000 4 H 2.117114 1.087497 1.847229 0.000000 5 H 1.087497 2.117114 2.479117 3.091646 0.000000 6 H 1.087497 2.117114 3.091646 2.479117 1.847229 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.665463 2 6 0 0.000000 0.000000 -0.665463 3 1 0 0.000000 0.923615 -1.239558 4 1 0 0.000000 -0.923615 -1.239558 5 1 0 0.000000 0.923615 1.239558 6 1 0 0.000000 -0.923615 1.239558 --------------------------------------------------------------------- Rotational constants (GHZ): 146.9570251 30.0422156 24.9431275 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 5 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 5 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 5 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 5 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3330843341 Hartrees. NAtoms= 6 NActive= 6 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= 38 RedAO= T EigKep= 1.08D-02 NBF= 10 1 3 5 1 10 5 3 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 1 10 5 3 Initial guess from the checkpoint file: "/scratch/webmo-13362/254379/Gau-8672.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 (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B3U) (B2U) (B2G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B1U) (B3G) (B3U) (B1G) (AU) (AG) (B2U) (AG) (B1U) (B2G) (B3G) (B1U) (AG) (B1U) Keep R1 ints in memory in symmetry-blocked form, NReq=1162687. 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) = -78.5874582996 A.U. after 1 cycles NFock= 1 Conv=0.11D-09 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 38 NOA= 8 NOB= 8 NVA= 30 NVB= 30 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 7 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=111111 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=1139429. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 2.67D-15 1.11D-08 XBig12= 3.13D+01 4.79D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 2.67D-15 1.11D-08 XBig12= 6.54D+00 9.42D-01. 9 vectors produced by pass 2 Test12= 2.67D-15 1.11D-08 XBig12= 3.83D-01 2.87D-01. 9 vectors produced by pass 3 Test12= 2.67D-15 1.11D-08 XBig12= 1.82D-03 2.41D-02. 9 vectors produced by pass 4 Test12= 2.67D-15 1.11D-08 XBig12= 6.79D-06 1.07D-03. 7 vectors produced by pass 5 Test12= 2.67D-15 1.11D-08 XBig12= 3.62D-09 2.17D-05. 2 vectors produced by pass 6 Test12= 2.67D-15 1.11D-08 XBig12= 3.42D-12 6.76D-07. 1 vectors produced by pass 7 Test12= 2.67D-15 1.11D-08 XBig12= 3.00D-15 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 55 with 9 vectors. Isotropic polarizability for W= 0.000000 19.90 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 (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B3U) (B2U) (B2G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B1U) (B3G) (B3U) (B1G) (AU) (AG) (B2U) (AG) (B1U) (B2G) (B3G) (B1U) (AG) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18427 -10.18338 -0.75475 -0.57732 -0.46467 Alpha occ. eigenvalues -- -0.41640 -0.35321 -0.26663 Alpha virt. eigenvalues -- 0.01879 0.12236 0.14024 0.15756 0.24405 Alpha virt. eigenvalues -- 0.33237 0.48034 0.54846 0.56857 0.63727 Alpha virt. eigenvalues -- 0.65523 0.69905 0.84748 0.87218 0.93169 Alpha virt. eigenvalues -- 0.94108 1.10574 1.21580 1.46274 1.54518 Alpha virt. eigenvalues -- 1.83290 1.89026 1.98788 2.08827 2.28542 Alpha virt. eigenvalues -- 2.38626 2.70142 2.70534 4.09688 4.24634 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.914257 0.687089 -0.035492 -0.035492 0.377542 0.377542 2 C 0.687089 4.914257 0.377542 0.377542 -0.035492 -0.035492 3 H -0.035492 0.377542 0.562355 -0.043544 -0.008729 0.005144 4 H -0.035492 0.377542 -0.043544 0.562355 0.005144 -0.008729 5 H 0.377542 -0.035492 -0.008729 0.005144 0.562355 -0.043544 6 H 0.377542 -0.035492 0.005144 -0.008729 -0.043544 0.562355 Mulliken charges: 1 1 C -0.285447 2 C -0.285447 3 H 0.142724 4 H 0.142724 5 H 0.142724 6 H 0.142724 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 -0.041036 2 C -0.041036 3 H 0.020518 4 H 0.020518 5 H 0.020518 6 H 0.020518 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): = 82.2149 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= -15.0313 YY= -12.1180 ZZ= -11.9975 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9824 YY= 0.9309 ZZ= 1.0515 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= -15.5784 YYYY= -26.1763 ZZZZ= -66.7285 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5226 XXZZ= -14.5835 YYZZ= -13.2612 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.333308433412D+01 E-N=-2.480516222045D+02 KE= 7.777002474758D+01 Symmetry AG KE= 3.738154125189D+01 Symmetry B1G KE= 3.003359693322D-34 Symmetry B2G KE= 4.140322760892D-33 Symmetry B3G KE= 2.094429086072D+00 Symmetry AU KE= 3.393536881609D-34 Symmetry B1U KE= 3.432913882275D+01 Symmetry B2U KE= 1.878359212191D+00 Symmetry B3U KE= 2.086556374678D+00 Exact polarizability: 8.511 0.000 20.410 0.000 0.000 30.782 Approx polarizability: 11.018 0.000 25.283 0.000 0.000 46.717 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 --- -28.3721 -18.0487 -0.0001 0.0006 0.0009 18.8556 Low frequencies --- 835.2073 956.1112 975.7815 Diagonal vibrational polarizability: 2.3459906 0.1139634 0.1138674 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 B2U B2G B3U Frequencies -- 835.2073 956.1112 975.7815 Red. masses -- 1.0427 1.5208 1.1607 Frc consts -- 0.4286 0.8191 0.6512 IR Inten -- 0.7341 0.0000 83.0039 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.15 0.00 0.00 0.08 0.00 0.00 2 6 0.00 0.04 0.00 -0.15 0.00 0.00 0.08 0.00 0.00 3 1 0.00 -0.24 -0.44 0.49 0.00 0.00 -0.50 0.00 0.00 4 1 0.00 -0.24 0.44 0.49 0.00 0.00 -0.50 0.00 0.00 5 1 0.00 -0.24 0.44 -0.49 0.00 0.00 -0.50 0.00 0.00 6 1 0.00 -0.24 -0.44 -0.49 0.00 0.00 -0.50 0.00 0.00 4 5 6 AU B3G AG Frequencies -- 1069.8686 1248.0547 1395.9121 Red. masses -- 1.0078 1.5257 1.2269 Frc consts -- 0.6797 1.4002 1.4086 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.15 0.00 0.00 0.00 -0.10 2 6 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 0.00 0.10 3 1 0.50 0.00 0.00 0.00 0.14 0.47 0.00 0.20 0.45 4 1 -0.50 0.00 0.00 0.00 0.14 -0.47 0.00 -0.20 0.45 5 1 -0.50 0.00 0.00 0.00 -0.14 0.47 0.00 0.20 -0.45 6 1 0.50 0.00 0.00 0.00 -0.14 -0.47 0.00 -0.20 -0.45 7 8 9 B1U AG B1U Frequencies -- 1494.5143 1720.4765 3152.1854 Red. masses -- 1.1119 3.1110 1.0478 Frc consts -- 1.4633 5.4257 6.1339 IR Inten -- 5.2349 0.0000 18.7547 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 0.31 0.00 0.00 -0.04 2 6 0.00 0.00 0.07 0.00 0.00 -0.31 0.00 0.00 -0.04 3 1 0.00 -0.28 -0.41 0.00 0.38 0.24 0.00 -0.43 0.25 4 1 0.00 0.28 -0.41 0.00 -0.38 0.24 0.00 0.43 0.25 5 1 0.00 0.28 -0.41 0.00 0.38 -0.24 0.00 0.43 0.25 6 1 0.00 -0.28 -0.41 0.00 -0.38 -0.24 0.00 -0.43 0.25 10 11 12 AG B3G B2U Frequencies -- 3167.6368 3222.5273 3248.0671 Red. masses -- 1.0737 1.1150 1.1176 Frc consts -- 6.3477 6.8218 6.9471 IR Inten -- 0.0000 0.0000 33.5744 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.07 0.00 0.00 0.07 0.00 2 6 0.00 0.00 0.05 0.00 -0.07 0.00 0.00 0.07 0.00 3 1 0.00 0.43 -0.26 0.00 0.42 -0.27 0.00 -0.42 0.27 4 1 0.00 -0.43 -0.26 0.00 0.42 0.27 0.00 -0.42 -0.27 5 1 0.00 0.43 0.26 0.00 -0.42 -0.27 0.00 -0.42 -0.27 6 1 0.00 -0.43 0.26 0.00 -0.42 0.27 0.00 -0.42 0.27 ------------------- - 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 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 28.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 12.280741 60.073506 72.354247 X 0.000000 0.000000 1.000000 Y 0.000000 1.000000 0.000000 Z 1.000000 0.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 4. Rotational temperatures (Kelvin) 7.05282 1.44180 1.19708 Rotational constants (GHZ): 146.95703 30.04222 24.94313 Zero-point vibrational energy 134498.2 (Joules/Mol) 32.14584 (Kcal/Mol) Vibrational temperatures: 1201.68 1375.63 1403.93 1539.30 1795.67 (Kelvin) 2008.40 2150.27 2475.38 4535.29 4557.52 4636.49 4673.24 Zero-point correction= 0.051228 (Hartree/Particle) Thermal correction to Energy= 0.054270 Thermal correction to Enthalpy= 0.055214 Thermal correction to Gibbs Free Energy= 0.030352 Sum of electronic and zero-point Energies= -78.536231 Sum of electronic and thermal Energies= -78.533189 Sum of electronic and thermal Enthalpies= -78.532245 Sum of electronic and thermal Free Energies= -78.557106 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 34.055 8.089 52.325 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 15.864 Vibrational 32.277 2.127 0.535 Q Log10(Q) Ln(Q) Total Bot 0.109369D-13 -13.961107 -32.146638 Total V=0 0.399879D+10 9.601929 22.109259 Vib (Bot) 0.286748D-23 -23.542500 -54.208609 Vib (V=0) 0.104842D+01 0.020537 0.047288 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.653841D+03 2.815472 6.482864 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000022670 2 6 0.000000000 0.000000000 0.000022670 3 1 -0.000008791 0.000000000 -0.000000145 4 1 0.000008791 0.000000000 -0.000000145 5 1 -0.000008791 0.000000000 0.000000145 6 1 0.000008791 0.000000000 0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022670 RMS 0.000008619 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022381 RMS 0.000007499 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.65052 R2 0.00712 0.36082 R3 0.00712 0.00269 0.36082 R4 0.00712 0.00075 -0.00042 0.36082 R5 0.00712 -0.00042 0.00075 0.00269 0.36082 A1 0.01077 0.00438 -0.01157 -0.00342 0.00440 A2 0.01077 -0.01157 0.00438 0.00440 -0.00342 A3 -0.02153 0.00719 0.00719 -0.00098 -0.00098 A4 0.01077 -0.00342 0.00440 0.00438 -0.01157 A5 0.01077 0.00440 -0.00342 -0.01157 0.00438 A6 -0.02153 -0.00098 -0.00098 0.00719 0.00719 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.08253 A2 -0.04520 0.08253 A3 -0.03733 -0.03733 0.07466 A4 -0.00920 0.01063 -0.00143 0.08253 A5 0.01063 -0.00920 -0.00143 -0.04520 0.08253 A6 -0.00143 -0.00143 0.00287 -0.03733 -0.03733 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.07466 D1 0.00000 0.02508 D2 0.00000 0.00831 0.03199 D3 0.00000 0.00831 -0.01537 0.03199 D4 0.00000 -0.00846 0.00831 0.00831 0.02508 ITU= 0 Eigenvalues --- 0.03324 0.03354 0.04736 0.10691 0.10764 Eigenvalues --- 0.11315 0.14490 0.35955 0.35963 0.36376 Eigenvalues --- 0.36396 0.65373 Angle between quadratic step and forces= 38.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.16D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51509 0.00002 0.00000 0.00003 0.00003 2.51512 R2 2.05507 -0.00001 0.00000 -0.00002 -0.00002 2.05505 R3 2.05507 -0.00001 0.00000 -0.00002 -0.00002 2.05505 R4 2.05507 -0.00001 0.00000 -0.00002 -0.00002 2.05505 R5 2.05507 -0.00001 0.00000 -0.00002 -0.00002 2.05505 A1 2.12693 0.00000 0.00000 0.00002 0.00002 2.12695 A2 2.12693 0.00000 0.00000 0.00002 0.00002 2.12695 A3 2.02933 -0.00001 0.00000 -0.00005 -0.00005 2.02928 A4 2.12693 0.00000 0.00000 0.00002 0.00002 2.12695 A5 2.12693 0.00000 0.00000 0.00002 0.00002 2.12695 A6 2.02933 -0.00001 0.00000 -0.00005 -0.00005 2.02928 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000044 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-1.070075D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3309 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0875 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0875 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0875 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0875 -DE/DX = 0.0 ! ! A1 A(2,1,5) 121.864 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.864 -DE/DX = 0.0 ! ! A3 A(5,1,6) 116.2719 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.864 -DE/DX = 0.0 ! ! A5 A(1,2,4) 121.864 -DE/DX = 0.0 ! ! A6 A(3,2,4) 116.2719 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C2H4\BESSELMAN\14-Apr-2018\0 \\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq \\C2H4\\0,1\C,0.,0.,-0.0109629716\C,0.,0.,1.3199629716\H,0.9236147394, 0.,1.8940582598\H,-0.9236147394,0.,1.8940582598\H,0.9236147394,0.,-0.5 850582598\H,-0.9236147394,0.,-0.5850582598\\Version=EM64L-G09RevD.01\S tate=1-AG\HF=-78.5874583\RMSD=1.069e-10\RMSF=8.619e-06\ZeroPoint=0.051 2277\Thermal=0.0542695\Dipole=0.,0.,0.\DipoleDeriv=0.1360262,0.,0.,0., -0.2710504,0.,0.,0.,0.0119167,0.1360262,0.,0.,0.,-0.2710504,0.,0.,0.,0 .0119167,-0.0680131,0.,-0.0784768,0.,0.1355252,0.,-0.0588575,0.,-0.005 9583,-0.0680131,0.,0.0784768,0.,0.1355252,0.,0.0588575,0.,-0.0059583,- 0.0680131,0.,0.0784768,0.,0.1355252,0.,0.0588575,0.,-0.0059584,-0.0680 131,0.,-0.0784768,0.,0.1355252,0.,-0.0588575,0.,-0.0059583\Polar=20.40 98518,0.,8.510976,0.,0.,30.7817402\PG=D02H [C2"(C1.C1),SG(H4)]\NImag=0 \\0.64107129,0.,0.10746722,0.,0.,0.88066068,-0.11560297,0.,0.,0.641071 29,0.,-0.04528306,0.,0.,0.10746722,0.,0.,-0.58924694,0.,0.,0.88066068, 0.00410431,0.,0.00165881,-0.26683848,0.,-0.12492005,0.27679049,0.,0.00 497633,0.,0.,-0.03606841,0.,0.,0.02418520,-0.03017770,0.,-0.01352962,- 0.12120572,0.,-0.13217725,0.13655159,0.,0.13893831,0.00410431,0.,-0.00 165881,-0.26683848,0.,0.12492005,-0.01699207,0.,0.01388237,0.27679049, 0.,0.00497633,0.,0.,-0.03606841,0.,0.,0.00237288,0.,0.,0.02418520,0.03 017770,0.,-0.01352962,0.12120572,0.,-0.13217725,-0.01388237,0.,0.01034 464,-0.13655159,0.,0.13893831,-0.26683848,0.,0.12492005,0.00410431,0., -0.00165881,0.00137308,0.,0.00017872,0.00156267,0.,-0.00077074,0.27679 049,0.,-0.03606841,0.,0.,0.00497633,0.,0.,-0.00865451,0.,0.,0.01318851 ,0.,0.,0.02418520,0.12120572,0.,-0.13217725,0.03017770,0.,-0.01352962, -0.00017872,0.,0.00145371,-0.00077074,0.,-0.00502979,-0.13655159,0.,0. 13893831,-0.26683848,0.,-0.12492005,0.00410431,0.,0.00165881,0.0015626 7,0.,0.00077074,0.00137308,0.,-0.00017872,-0.01699207,0.,-0.01388237,0 .27679049,0.,-0.03606841,0.,0.,0.00497633,0.,0.,0.01318851,0.,0.,-0.00 865451,0.,0.,0.00237288,0.,0.,0.02418520,-0.12120572,0.,-0.13217725,-0 .03017770,0.,-0.01352962,0.00077074,0.,-0.00502979,0.00017872,0.,0.001 45371,0.01388237,0.,0.01034464,0.13655159,0.,0.13893831\\0.,0.,0.00002 267,0.,0.,-0.00002267,0.00000879,0.,0.00000014,-0.00000879,0.,0.000000 14,0.00000879,0.,-0.00000014,-0.00000879,0.,-0.00000014\\\@ AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 14 07:19:26 2018.