Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/153581/Gau-30090.inp" -scrdir="/scratch/webmo-13362/153581/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 30091. 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: ES64L-G09RevD.01 24-Apr-2013 13-Sep-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- C3H4O acrolein -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 2 B5 1 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.309 B2 1.54 B3 1.275 B4 1.09 B5 1.09 B6 1.09 B7 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. D1 180. D2 0. D3 180. D4 0. D5 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(1,7) 1.09 estimate D2E/DX2 ! ! R3 R(1,8) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.54 estimate D2E/DX2 ! ! R5 R(2,6) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.275 estimate D2E/DX2 ! ! R7 R(3,5) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0 estimate D2E/DX2 ! ! A3 A(7,1,8) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,6) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,5) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,5) 120.0 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(7,1,2,6) 180.0 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(8,1,2,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D6 D(1,2,3,5) 0.0 estimate D2E/DX2 ! ! D7 D(6,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(6,2,3,5) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 34 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 6 0 1.333679 0.000000 2.079000 4 8 0 1.333679 0.000000 3.354000 5 1 0 2.277647 0.000000 1.534000 6 1 0 -0.943968 0.000000 1.854000 7 1 0 0.943968 0.000000 -0.545000 8 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 C 2.470008 1.540000 0.000000 4 O 3.609434 2.441460 1.275000 0.000000 5 H 2.746057 2.288733 1.090000 2.050238 0.000000 6 H 2.080479 1.090000 2.288733 2.727210 3.237468 7 H 1.090000 2.080479 2.652782 3.918428 2.470008 8 H 1.090000 2.080479 3.474630 4.515515 3.834194 6 7 8 6 H 0.000000 7 H 3.052786 0.000000 8 H 2.399000 1.887935 0.000000 Stoichiometry C3H4O Framework group CS[SG(C3H4O)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666840 1.648600 0.000000 2 6 0 0.666840 0.339600 0.000000 3 6 0 -0.666840 -0.430400 0.000000 4 8 0 -0.666840 -1.705400 0.000000 5 1 0 -1.610807 0.114600 0.000000 6 1 0 1.610807 -0.205400 0.000000 7 1 0 -0.277128 2.193600 0.000000 8 1 0 1.610807 2.193600 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 44.5526410 4.5187098 4.1026068 Standard basis: 6-31G(d) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 52 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 101.0958324659 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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= 68 RedAO= T EigKep= 6.11D-03 NBF= 52 16 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 52 16 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=4285840. 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) = -191.901513028 A.U. after 14 cycles NFock= 14 Conv=0.63D-08 -V/T= 2.0103 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14957 -10.28826 -10.21467 -10.21293 -1.01104 Alpha occ. eigenvalues -- -0.80400 -0.64181 -0.57852 -0.48558 -0.46673 Alpha occ. eigenvalues -- -0.41211 -0.39114 -0.38014 -0.29412 -0.25665 Alpha virt. eigenvalues -- -0.06593 0.04550 0.10142 0.10919 0.14047 Alpha virt. eigenvalues -- 0.18448 0.25250 0.30434 0.33129 0.50360 Alpha virt. eigenvalues -- 0.50446 0.56249 0.58308 0.60678 0.61852 Alpha virt. eigenvalues -- 0.63525 0.68252 0.81688 0.82432 0.85243 Alpha virt. eigenvalues -- 0.87027 0.90094 0.94212 0.98081 1.05516 Alpha virt. eigenvalues -- 1.07374 1.15342 1.27430 1.33804 1.43852 Alpha virt. eigenvalues -- 1.51190 1.52535 1.65415 1.71284 1.78438 Alpha virt. eigenvalues -- 1.83824 1.88585 1.97865 2.06122 2.11320 Alpha virt. eigenvalues -- 2.14422 2.26211 2.37035 2.41415 2.51023 Alpha virt. eigenvalues -- 2.60747 2.79943 2.88122 2.94674 3.77405 Alpha virt. eigenvalues -- 4.03489 4.13298 4.36039 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.089352 0.531837 -0.013050 0.004433 0.010467 -0.049768 2 C 0.531837 5.076429 0.348382 -0.055806 -0.098218 0.368806 3 C -0.013050 0.348382 4.664188 0.482110 0.339163 -0.028278 4 O 0.004433 -0.055806 0.482110 8.032732 -0.045971 0.000291 5 H 0.010467 -0.098218 0.339163 -0.045971 0.647315 0.003467 6 H -0.049768 0.368806 -0.028278 0.000291 0.003467 0.544672 7 H 0.375582 -0.047100 -0.009266 0.000120 0.007572 0.005472 8 H 0.362019 -0.019744 0.003122 -0.000080 -0.000245 -0.006852 7 8 1 C 0.375582 0.362019 2 C -0.047100 -0.019744 3 C -0.009266 0.003122 4 O 0.000120 -0.000080 5 H 0.007572 -0.000245 6 H 0.005472 -0.006852 7 H 0.545370 -0.035314 8 H -0.035314 0.533639 Mulliken charges: 1 1 C -0.310871 2 C -0.104585 3 C 0.213629 4 O -0.417830 5 H 0.136451 6 H 0.162190 7 H 0.157563 8 H 0.163455 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010147 2 C 0.057604 3 C 0.350080 4 O -0.417830 Electronic spatial extent (au): = 305.4151 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6322 Y= 3.1472 Z= -0.0000 Tot= 3.2101 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.0206 YY= -26.7978 ZZ= -24.4487 XY= -1.5349 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0684 YY= -2.7088 ZZ= -0.3597 XY= -1.5349 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4487 YYY= 8.2709 ZZZ= -0.0000 XYY= 4.4053 XXY= 1.6886 XXZ= -0.0000 XZZ= -1.8733 YZZ= -3.8165 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.6139 YYYY= -256.8400 ZZZZ= -22.8287 XXXY= -46.5068 XXXZ= 0.0000 YYYX= -51.1458 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -57.9257 XXZZ= -23.0647 YYZZ= -47.0243 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -16.7687 N-N= 1.010958324659D+02 E-N=-6.495023244240D+02 KE= 1.899433576672D+02 Symmetry A' KE= 1.841896274965D+02 Symmetry A" KE= 5.753730170726D+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 -0.000918076 -0.000000000 -0.031521174 2 6 0.031594610 0.000000000 0.039696152 3 6 -0.048895229 0.000000000 0.081660392 4 8 0.005152084 -0.000000000 -0.078705107 5 1 0.004338376 -0.000000000 -0.009241639 6 1 0.007210248 0.000000000 0.006906208 7 1 -0.003934696 -0.000000000 -0.004531739 8 1 0.005452683 -0.000000000 -0.004263093 ------------------------------------------------------------------- Cartesian Forces: Max 0.081660392 RMS 0.028237437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078702904 RMS 0.020341461 Search for a local minimum. Step number 1 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.01765 0.03293 0.03293 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.28519 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.64754 0.74643 RFO step: Lambda=-1.85386034D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05447894 RMS(Int)= 0.00093796 Iteration 2 RMS(Cart)= 0.00107271 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.33D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47365 0.04032 0.00000 0.06053 0.06053 2.53418 R2 2.05980 -0.00114 0.00000 -0.00310 -0.00310 2.05670 R3 2.05980 -0.00259 0.00000 -0.00707 -0.00707 2.05273 R4 2.91018 -0.03727 0.00000 -0.12272 -0.12272 2.78746 R5 2.05980 -0.00279 0.00000 -0.00761 -0.00761 2.05219 R6 2.40940 -0.07870 0.00000 -0.10288 -0.10288 2.30652 R7 2.05980 0.00837 0.00000 0.02284 0.02284 2.08264 A1 2.09440 0.00368 0.00000 0.02059 0.02059 2.11498 A2 2.09440 0.00478 0.00000 0.02676 0.02676 2.12116 A3 2.09440 -0.00845 0.00000 -0.04735 -0.04735 2.04705 A4 2.09440 0.00484 0.00000 0.02027 0.02027 2.11467 A5 2.09440 0.00745 0.00000 0.04514 0.04514 2.13953 A6 2.09440 -0.01229 0.00000 -0.06541 -0.06541 2.02899 A7 2.09440 0.01227 0.00000 0.05144 0.05144 2.14583 A8 2.09440 -0.01214 0.00000 -0.05935 -0.05935 2.03504 A9 2.09440 -0.00013 0.00000 0.00792 0.00792 2.10231 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 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.078703 0.000450 NO RMS Force 0.020341 0.000300 NO Maximum Displacement 0.130303 0.001800 NO RMS Displacement 0.054787 0.001200 NO Predicted change in Energy=-9.698352D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017533 -0.000000 -0.004318 2 6 0 0.019544 -0.000000 1.336713 3 6 0 1.282916 0.000000 2.098092 4 8 0 1.322779 0.000000 3.317997 5 1 0 2.214209 0.000000 1.508780 6 1 0 -0.894598 -0.000000 1.922953 7 1 0 0.947830 -0.000000 -0.569181 8 1 0 -0.909174 -0.000000 -0.571036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341033 0.000000 3 C 2.453838 1.475061 0.000000 4 O 3.569516 2.371478 1.220556 0.000000 5 H 2.667367 2.201400 1.102086 2.016907 0.000000 6 H 2.132219 1.085971 2.184546 2.619715 3.136275 7 H 1.088357 2.119940 2.688238 3.905219 2.433441 8 H 1.086258 2.121798 3.453912 4.483993 3.752487 6 7 8 6 H 0.000000 7 H 3.099238 0.000000 8 H 2.494032 1.857005 0.000000 Stoichiometry C3H4O Framework group CS[SG(C3H4O)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206492 1.299042 -0.000000 2 6 0 0.000000 0.713597 0.000000 3 6 0 0.135653 -0.755213 -0.000000 4 8 0 1.216618 -1.322022 0.000000 5 1 0 -0.800231 -1.337205 -0.000000 6 1 0 0.925655 1.281485 0.000000 7 1 0 -2.119931 0.707307 -0.000000 8 1 0 -1.313408 2.380026 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 47.5877167 4.6365913 4.2249443 Standard basis: 6-31G(d) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 52 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.7743305158 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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= 68 RedAO= T EigKep= 5.69D-03 NBF= 52 16 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 52 16 Initial guess from the checkpoint file: "/scratch/webmo-13362/153581/Gau-30091.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.846218 -0.000000 -0.000000 -0.532836 Ang= -64.39 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=4285840. 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) = -191.911720087 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0094 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 -0.001951295 -0.000000000 0.004206194 2 6 0.004566817 0.000000000 -0.005759825 3 6 -0.007129424 -0.000000000 0.013133504 4 8 0.001128698 0.000000000 -0.005009587 5 1 0.003495400 0.000000000 -0.005419840 6 1 -0.000673844 -0.000000000 0.000404350 7 1 -0.000393798 -0.000000000 -0.000356578 8 1 0.000957445 0.000000000 -0.001198217 ------------------------------------------------------------------- Cartesian Forces: Max 0.013133504 RMS 0.003926742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005852794 RMS 0.002161072 Search for a local minimum. Step number 2 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.02D-02 DEPred=-9.70D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 5.0454D-01 6.4544D-01 Trust test= 1.05D+00 RLast= 2.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01860 0.03293 0.03293 Eigenvalues --- 0.15512 0.16000 0.16000 0.16293 0.21397 Eigenvalues --- 0.22004 0.29139 0.34491 0.34813 0.34813 Eigenvalues --- 0.34883 0.66525 0.73175 RFO step: Lambda=-3.32726443D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.06097. Iteration 1 RMS(Cart)= 0.01122556 RMS(Int)= 0.00013190 Iteration 2 RMS(Cart)= 0.00014500 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.04D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53418 -0.00265 0.00369 -0.00738 -0.00369 2.53050 R2 2.05670 -0.00015 -0.00019 -0.00029 -0.00048 2.05622 R3 2.05273 -0.00019 -0.00043 -0.00019 -0.00062 2.05211 R4 2.78746 -0.00075 -0.00748 0.00434 -0.00314 2.78432 R5 2.05219 0.00079 -0.00046 0.00281 0.00235 2.05454 R6 2.30652 -0.00497 -0.00627 -0.00199 -0.00826 2.29826 R7 2.08264 0.00585 0.00139 0.01655 0.01794 2.10059 A1 2.11498 -0.00034 0.00126 -0.00368 -0.00242 2.11256 A2 2.12116 0.00173 0.00163 0.00960 0.01123 2.13239 A3 2.04705 -0.00139 -0.00289 -0.00592 -0.00881 2.03823 A4 2.11467 0.00096 0.00124 0.00337 0.00460 2.11927 A5 2.13953 -0.00050 0.00275 -0.00565 -0.00290 2.13663 A6 2.02899 -0.00046 -0.00399 0.00229 -0.00170 2.02729 A7 2.14583 0.00387 0.00314 0.01544 0.01858 2.16441 A8 2.03504 -0.00476 -0.00362 -0.02408 -0.02770 2.00734 A9 2.10231 0.00089 0.00048 0.00864 0.00912 2.11144 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 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005853 0.000450 NO RMS Force 0.002161 0.000300 NO Maximum Displacement 0.033234 0.001800 NO RMS Displacement 0.011285 0.001200 NO Predicted change in Energy=-2.129458D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018374 -0.000000 -0.000192 2 6 0 0.019213 -0.000000 1.338890 3 6 0 1.276979 0.000000 2.106309 4 8 0 1.332619 0.000000 3.321222 5 1 0 2.202856 0.000000 1.491193 6 1 0 -0.898185 -0.000000 1.922343 7 1 0 0.950308 0.000000 -0.561855 8 1 0 -0.901127 -0.000000 -0.577912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339082 0.000000 3 C 2.453861 1.473400 0.000000 4 O 3.571978 2.377956 1.216186 0.000000 5 H 2.645031 2.188948 1.111582 2.026405 0.000000 6 H 2.129841 1.087215 2.182930 2.633125 3.130870 7 H 1.088102 2.116547 2.688088 3.901852 2.404970 8 H 1.085930 2.126301 3.456761 4.493648 3.730403 6 7 8 6 H 0.000000 7 H 3.096477 0.000000 8 H 2.500257 1.851505 0.000000 Stoichiometry C3H4O Framework group CS[SG(C3H4O)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205128 1.299370 -0.000000 2 6 0 0.000000 0.715582 0.000000 3 6 0 0.143231 -0.750840 -0.000000 4 8 0 1.212716 -1.329900 0.000000 5 1 0 -0.813645 -1.316529 -0.000000 6 1 0 0.924680 1.287424 0.000000 7 1 0 -2.116520 0.704954 -0.000000 8 1 0 -1.324864 2.378679 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 48.0717718 4.6271811 4.2208959 Standard basis: 6-31G(d) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 52 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.8283677740 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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= 68 RedAO= T EigKep= 5.68D-03 NBF= 52 16 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 52 16 Initial guess from the checkpoint file: "/scratch/webmo-13362/153581/Gau-30091.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000650 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=4285840. 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) = -191.911958321 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0094 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 -0.000249147 0.000000000 0.001754893 2 6 -0.000339229 -0.000000000 -0.001453965 3 6 -0.000114297 0.000000000 0.001968979 4 8 0.000080006 -0.000000000 -0.000457595 5 1 0.000651219 -0.000000000 -0.001082020 6 1 -0.000418794 0.000000000 -0.000103284 7 1 0.000166158 -0.000000000 -0.000354599 8 1 0.000224085 -0.000000000 -0.000272409 ------------------------------------------------------------------- Cartesian Forces: Max 0.001968979 RMS 0.000693278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001141880 RMS 0.000486028 Search for a local minimum. Step number 3 out of a maximum of 34 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= -2.38D-04 DEPred=-2.13D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.31D-02 DXNew= 8.4853D-01 1.2930D-01 Trust test= 1.12D+00 RLast= 4.31D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01858 0.03293 0.03293 Eigenvalues --- 0.13738 0.16000 0.16059 0.16395 0.20809 Eigenvalues --- 0.23008 0.30302 0.32640 0.34813 0.34827 Eigenvalues --- 0.34999 0.64962 0.74639 RFO step: Lambda=-1.32765763D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.19011. Iteration 1 RMS(Cart)= 0.00491214 RMS(Int)= 0.00001515 Iteration 2 RMS(Cart)= 0.00001655 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.64D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53050 -0.00113 -0.00070 -0.00123 -0.00193 2.52857 R2 2.05622 0.00032 -0.00009 0.00116 0.00107 2.05729 R3 2.05211 -0.00004 -0.00012 -0.00008 -0.00020 2.05191 R4 2.78432 0.00075 -0.00060 0.00319 0.00259 2.78691 R5 2.05454 0.00030 0.00045 0.00061 0.00106 2.05560 R6 2.29826 -0.00045 -0.00157 0.00013 -0.00144 2.29682 R7 2.10059 0.00114 0.00341 0.00115 0.00456 2.10515 A1 2.11256 0.00006 -0.00046 0.00087 0.00041 2.11297 A2 2.13239 0.00033 0.00214 0.00071 0.00285 2.13524 A3 2.03823 -0.00039 -0.00168 -0.00158 -0.00326 2.03498 A4 2.11927 -0.00062 0.00087 -0.00399 -0.00312 2.11615 A5 2.13663 -0.00001 -0.00055 -0.00015 -0.00070 2.13593 A6 2.02729 0.00063 -0.00032 0.00414 0.00382 2.03110 A7 2.16441 0.00054 0.00353 0.00012 0.00365 2.16806 A8 2.00734 -0.00084 -0.00527 -0.00145 -0.00672 2.00063 A9 2.11144 0.00030 0.00173 0.00133 0.00306 2.11450 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 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001142 0.000450 NO RMS Force 0.000486 0.000300 NO Maximum Displacement 0.013184 0.001800 NO RMS Displacement 0.004918 0.001200 NO Predicted change in Energy=-1.283829D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019006 -0.000000 0.002426 2 6 0 0.016740 0.000000 1.340487 3 6 0 1.276287 -0.000000 2.107619 4 8 0 1.337289 0.000000 3.321513 5 1 0 2.199517 -0.000000 1.484217 6 1 0 -0.902892 0.000000 1.921465 7 1 0 0.952499 -0.000000 -0.557744 8 1 0 -0.897409 0.000000 -0.579984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338063 0.000000 3 C 2.452058 1.474771 0.000000 4 O 3.571303 2.380822 1.215426 0.000000 5 H 2.636348 2.187504 1.113995 2.029555 0.000000 6 H 2.128992 1.087777 2.187115 2.641694 3.133070 7 H 1.088668 2.116347 2.684958 3.898295 2.392626 8 H 1.085826 2.126941 3.456611 4.496171 3.721810 6 7 8 6 H 0.000000 7 H 3.096603 0.000000 8 H 2.501455 1.850041 0.000000 Stoichiometry C3H4O Framework group CS[SG(C3H4O)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.207104 1.295479 -0.000000 2 6 0 -0.000000 0.718147 -0.000000 3 6 0 0.146111 -0.749369 0.000000 4 8 0 1.213896 -1.329968 0.000000 5 1 0 -0.815577 -1.311634 0.000000 6 1 0 0.921888 1.295538 -0.000000 7 1 0 -2.116238 0.696584 -0.000000 8 1 0 -1.335282 2.373713 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 48.0140919 4.6273823 4.2206181 Standard basis: 6-31G(d) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 52 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.8228095757 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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= 68 RedAO= T EigKep= 5.69D-03 NBF= 52 16 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 52 16 Initial guess from the checkpoint file: "/scratch/webmo-13362/153581/Gau-30091.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000897 Ang= -0.10 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=4285840. 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) = -191.911972739 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0094 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 0.000160377 -0.000000000 0.000190649 2 6 -0.000363260 0.000000000 0.000121044 3 6 0.000255897 -0.000000000 -0.000100195 4 8 0.000039253 -0.000000000 0.000012211 5 1 -0.000089459 0.000000000 0.000030978 6 1 0.000020881 -0.000000000 -0.000131116 7 1 -0.000014035 -0.000000000 -0.000043143 8 1 -0.000009654 -0.000000000 -0.000080427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363260 RMS 0.000115668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319423 RMS 0.000099530 Search for a local minimum. Step number 4 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.44D-05 DEPred=-1.28D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-02 DXNew= 8.4853D-01 3.6380D-02 Trust test= 1.12D+00 RLast= 1.21D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.01855 0.03293 0.03293 Eigenvalues --- 0.12147 0.16019 0.16098 0.16307 0.19920 Eigenvalues --- 0.23143 0.29148 0.34388 0.34819 0.34960 Eigenvalues --- 0.35425 0.65110 0.74213 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.37047786D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13276 -0.13276 Iteration 1 RMS(Cart)= 0.00147140 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.53D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52857 -0.00007 -0.00026 0.00006 -0.00020 2.52838 R2 2.05729 0.00001 0.00014 -0.00008 0.00006 2.05734 R3 2.05191 0.00005 -0.00003 0.00018 0.00015 2.05207 R4 2.78691 0.00015 0.00034 0.00025 0.00060 2.78751 R5 2.05560 -0.00009 0.00014 -0.00037 -0.00023 2.05537 R6 2.29682 0.00001 -0.00019 0.00008 -0.00011 2.29671 R7 2.10515 -0.00009 0.00061 -0.00060 0.00000 2.10515 A1 2.11297 0.00002 0.00005 0.00007 0.00013 2.11310 A2 2.13524 0.00005 0.00038 0.00019 0.00057 2.13581 A3 2.03498 -0.00007 -0.00043 -0.00026 -0.00069 2.03428 A4 2.11615 -0.00032 -0.00041 -0.00125 -0.00166 2.11449 A5 2.13593 0.00006 -0.00009 0.00016 0.00007 2.13599 A6 2.03110 0.00026 0.00051 0.00109 0.00160 2.03270 A7 2.16806 0.00008 0.00048 0.00019 0.00068 2.16873 A8 2.00063 -0.00006 -0.00089 0.00006 -0.00084 1.99979 A9 2.11450 -0.00001 0.00041 -0.00025 0.00016 2.11466 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 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.002981 0.001800 NO RMS Displacement 0.001472 0.001200 NO Predicted change in Energy=-6.348207D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019267 -0.000000 0.003171 2 6 0 0.015760 0.000000 1.341125 3 6 0 1.276141 -0.000000 2.107494 4 8 0 1.338856 0.000000 3.321244 5 1 0 2.198392 -0.000000 1.482639 6 1 0 -0.904269 0.000000 1.921245 7 1 0 0.953234 -0.000000 -0.556267 8 1 0 -0.896344 0.000000 -0.580652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337958 0.000000 3 C 2.451103 1.475087 0.000000 4 O 3.570843 2.381481 1.215369 0.000000 5 H 2.633897 2.187215 1.113997 2.029598 0.000000 6 H 2.128833 1.087655 2.188351 2.644165 3.133510 7 H 1.088699 2.116355 2.683262 3.896639 2.389050 8 H 1.085907 2.127243 3.456272 4.496766 3.719484 6 7 8 6 H 0.000000 7 H 3.096512 0.000000 8 H 2.501910 1.849738 0.000000 Stoichiometry C3H4O Framework group CS[SG(C3H4O)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.208315 1.293567 -0.000000 2 6 0 0.000000 0.719018 -0.000000 3 6 0 0.147027 -0.748724 0.000000 4 8 0 1.214720 -1.329374 0.000000 5 1 0 -0.814793 -1.310767 0.000000 6 1 0 0.920512 1.298372 -0.000000 7 1 0 -2.116191 0.692711 0.000000 8 1 0 -1.339559 2.371513 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 47.9799317 4.6283146 4.2211295 Standard basis: 6-31G(d) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 52 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.8235675340 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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= 68 RedAO= T EigKep= 5.69D-03 NBF= 52 16 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 52 16 Initial guess from the checkpoint file: "/scratch/webmo-13362/153581/Gau-30091.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000499 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=4285840. 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) = -191.911973529 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0094 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 0.000051283 -0.000000000 -0.000057234 2 6 -0.000082859 0.000000000 0.000151903 3 6 0.000081021 -0.000000000 -0.000128048 4 8 0.000011323 0.000000000 0.000025610 5 1 -0.000064093 0.000000000 0.000053825 6 1 0.000010269 -0.000000000 -0.000035462 7 1 -0.000005995 0.000000000 -0.000000212 8 1 -0.000000950 -0.000000000 -0.000010382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151903 RMS 0.000053269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094655 RMS 0.000034192 Search for a local minimum. Step number 5 out of a maximum of 34 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 5 DE= -7.90D-07 DEPred=-6.35D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 2.80D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.01854 0.03293 0.03293 Eigenvalues --- 0.11102 0.15843 0.16057 0.16157 0.18436 Eigenvalues --- 0.21815 0.29621 0.33935 0.34815 0.34852 Eigenvalues --- 0.35202 0.67080 0.75651 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.85255568D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45792 -0.51725 0.05933 Iteration 1 RMS(Cart)= 0.00047751 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.02D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52838 0.00007 0.00002 0.00009 0.00012 2.52849 R2 2.05734 -0.00001 -0.00004 0.00002 -0.00002 2.05733 R3 2.05207 0.00001 0.00008 -0.00006 0.00003 2.05209 R4 2.78751 -0.00000 0.00012 -0.00010 0.00002 2.78753 R5 2.05537 -0.00003 -0.00017 0.00007 -0.00010 2.05527 R6 2.29671 0.00003 0.00004 0.00001 0.00004 2.29676 R7 2.10515 -0.00008 -0.00027 -0.00001 -0.00028 2.10487 A1 2.11310 -0.00000 0.00003 -0.00004 -0.00001 2.11309 A2 2.13581 0.00001 0.00009 0.00003 0.00012 2.13593 A3 2.03428 -0.00001 -0.00012 0.00001 -0.00011 2.03417 A4 2.11449 -0.00009 -0.00058 -0.00006 -0.00064 2.11385 A5 2.13599 0.00002 0.00007 0.00000 0.00007 2.13607 A6 2.03270 0.00007 0.00051 0.00006 0.00056 2.03327 A7 2.16873 0.00001 0.00009 0.00004 0.00013 2.16887 A8 1.99979 0.00000 0.00002 -0.00008 -0.00006 1.99973 A9 2.11466 -0.00001 -0.00011 0.00004 -0.00007 2.11459 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 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000943 0.001800 YES RMS Displacement 0.000478 0.001200 YES Predicted change in Energy=-6.592484D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.338 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.0887 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0859 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4751 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2154 -DE/DX = 0.0 ! ! R7 R(3,5) 1.114 -DE/DX = -0.0001 ! ! A1 A(2,1,7) 121.0715 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.3727 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.5558 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.1513 -DE/DX = -0.0001 ! ! A5 A(1,2,6) 122.3835 -DE/DX = 0.0 ! ! A6 A(3,2,6) 116.4652 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 124.2593 -DE/DX = 0.0 ! ! A8 A(2,3,5) 114.5796 -DE/DX = 0.0 ! ! A9 A(4,3,5) 121.161 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) 180.0 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(8,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D6 D(1,2,3,5) 0.0 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(6,2,3,5) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019267 -0.000000 0.003171 2 6 0 0.015760 0.000000 1.341125 3 6 0 1.276141 -0.000000 2.107494 4 8 0 1.338856 0.000000 3.321244 5 1 0 2.198392 -0.000000 1.482639 6 1 0 -0.904269 0.000000 1.921245 7 1 0 0.953234 -0.000000 -0.556267 8 1 0 -0.896344 0.000000 -0.580652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337958 0.000000 3 C 2.451103 1.475087 0.000000 4 O 3.570843 2.381481 1.215369 0.000000 5 H 2.633897 2.187215 1.113997 2.029598 0.000000 6 H 2.128833 1.087655 2.188351 2.644165 3.133510 7 H 1.088699 2.116355 2.683262 3.896639 2.389050 8 H 1.085907 2.127243 3.456272 4.496766 3.719484 6 7 8 6 H 0.000000 7 H 3.096512 0.000000 8 H 2.501910 1.849738 0.000000 Stoichiometry C3H4O Framework group CS[SG(C3H4O)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.208315 1.293567 0.000000 2 6 0 0.000000 0.719018 -0.000000 3 6 0 0.147027 -0.748724 0.000000 4 8 0 1.214720 -1.329374 -0.000000 5 1 0 -0.814793 -1.310767 0.000000 6 1 0 0.920512 1.298372 -0.000000 7 1 0 -2.116191 0.692711 0.000000 8 1 0 -1.339559 2.371513 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 47.9799317 4.6283146 4.2211295 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14804 -10.27789 -10.22165 -10.21122 -1.04243 Alpha occ. eigenvalues -- -0.80379 -0.64953 -0.57496 -0.47820 -0.47585 Alpha occ. eigenvalues -- -0.41910 -0.39771 -0.39552 -0.29346 -0.25714 Alpha virt. eigenvalues -- -0.06503 0.05780 0.10615 0.11075 0.15250 Alpha virt. eigenvalues -- 0.18584 0.26333 0.31100 0.35298 0.50369 Alpha virt. eigenvalues -- 0.51126 0.55759 0.58216 0.61520 0.63341 Alpha virt. eigenvalues -- 0.66059 0.68091 0.80474 0.82022 0.85178 Alpha virt. eigenvalues -- 0.86490 0.90658 0.94579 0.98519 1.05236 Alpha virt. eigenvalues -- 1.08659 1.14615 1.27289 1.32703 1.43494 Alpha virt. eigenvalues -- 1.54379 1.55674 1.65181 1.75572 1.78786 Alpha virt. eigenvalues -- 1.84252 1.89747 1.98661 2.04287 2.12951 Alpha virt. eigenvalues -- 2.15854 2.29447 2.40787 2.41552 2.58885 Alpha virt. eigenvalues -- 2.61194 2.86384 2.92762 3.00250 3.85128 Alpha virt. eigenvalues -- 4.05661 4.15020 4.37706 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088869 0.534637 -0.006930 0.004329 0.010920 -0.044048 2 C 0.534637 5.105572 0.352176 -0.061510 -0.125938 0.354675 3 C -0.006930 0.352176 4.577426 0.539045 0.345214 -0.031861 4 O 0.004329 -0.061510 0.539045 7.973356 -0.054461 0.001535 5 H 0.010920 -0.125938 0.345214 -0.054461 0.706945 0.005565 6 H -0.044048 0.354675 -0.031861 0.001535 0.005565 0.555833 7 H 0.370847 -0.042519 -0.008292 0.000084 0.009763 0.005010 8 H 0.363641 -0.018247 0.002725 -0.000073 -0.000234 -0.005433 7 8 1 C 0.370847 0.363641 2 C -0.042519 -0.018247 3 C -0.008292 0.002725 4 O 0.000084 -0.000073 5 H 0.009763 -0.000234 6 H 0.005010 -0.005433 7 H 0.540329 -0.038306 8 H -0.038306 0.527041 Mulliken charges: 1 1 C -0.322265 2 C -0.098846 3 C 0.230495 4 O -0.402305 5 H 0.102226 6 H 0.158724 7 H 0.163085 8 H 0.168886 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009706 2 C 0.059878 3 C 0.332721 4 O -0.402305 Electronic spatial extent (au): = 298.6464 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3783 Y= 2.0805 Z= -0.0000 Tot= 3.1599 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.0582 YY= -23.6785 ZZ= -24.3131 XY= 2.4885 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0416 YY= 0.3381 ZZ= -0.2965 XY= 2.4885 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.3320 YYY= 4.9458 ZZZ= -0.0000 XYY= -4.5676 XXY= 4.2516 XXZ= 0.0000 XZZ= 2.7257 YZZ= -3.3763 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -145.5570 YYYY= -195.7106 ZZZZ= -22.6239 XXXY= 59.2156 XXXZ= -0.0000 YYYX= 56.8507 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -59.2590 XXZZ= -29.3339 YYZZ= -39.1266 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 19.3964 N-N= 1.028235675340D+02 E-N=-6.530235514436D+02 KE= 1.901317938440D+02 Symmetry A' KE= 1.843398482754D+02 Symmetry A" KE= 5.791945568629D+00 B after Tr= 0.001688 0.000000 -0.004391 Rot= 1.000000 -0.000000 -0.000500 -0.000000 Ang= -0.06 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,2,B5,1,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 Variables: B1=1.33795848 B2=1.47508702 B3=1.21536916 B4=1.11399744 B5=1.08765489 B6=1.08869882 B7=1.08590676 A1=121.15127718 A2=124.25933965 A3=114.57963706 A4=122.38349664 A5=121.07149375 A6=122.37270241 D1=180. D2=0. D3=180. D4=0. D5=180. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C3H4O1\BESSELMAN\13-Sep-2017 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C3H4O acrolein\\0,1\ C,0.0209181584,0.,0.002506511\C,0.0174106161,0.,1.340460389\C,1.277791 9251,0.,2.1068288847\O,1.3405067119,0.,3.3205788768\H,2.2000431569,0., 1.4819745286\H,-0.9026185962,0.,1.9205805639\H,0.9548846082,0.,-0.5569 323133\H,-0.894692971,0.,-0.5813168765\\Version=ES64L-G09RevD.01\State =1-A'\HF=-191.9119735\RMSD=3.868e-09\RMSF=5.327e-05\Dipole=-0.3342601, 0.,-1.1974021\Quadrupole=1.6398645,-0.2204663,-1.4193983,0.,-1.0502943 ,0.\PG=CS [SG(C3H4O1)]\\@ GOOD SENSE ABOUT TRIVIALITIES IS BETTER THAN NONSENSE ABOUT THINGS THAT MATTER -- MAX BEERBOHM Job cpu time: 0 days 0 hours 1 minutes 26.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Sep 13 05:56:19 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/153581/Gau-30091.chk" -------------- C3H4O acrolein -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0192673779,0.,0.0031714405 C,0,0.0157598356,0.,1.3411253185 C,0,1.2761411446,0.,2.1074938142 O,0,1.3388559314,0.,3.3212438063 H,0,2.1983923764,0.,1.4826394581 H,0,-0.9042693767,0.,1.9212454934 H,0,0.9532338277,0.,-0.5562673838 H,0,-0.8963437515,0.,-0.5806519471 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.338 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0887 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0859 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4751 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0877 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.2154 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.114 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 121.0715 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 122.3727 calculate D2E/DX2 analytically ! ! A3 A(7,1,8) 116.5558 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.1513 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 122.3835 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 116.4652 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 124.2593 calculate D2E/DX2 analytically ! ! A8 A(2,3,5) 114.5796 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 121.161 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,6) 180.0 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,5) 0.0 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,5) 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 0.019267 -0.000000 0.003171 2 6 0 0.015760 0.000000 1.341125 3 6 0 1.276141 -0.000000 2.107494 4 8 0 1.338856 0.000000 3.321244 5 1 0 2.198392 -0.000000 1.482639 6 1 0 -0.904269 0.000000 1.921245 7 1 0 0.953234 -0.000000 -0.556267 8 1 0 -0.896344 0.000000 -0.580652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337958 0.000000 3 C 2.451103 1.475087 0.000000 4 O 3.570843 2.381481 1.215369 0.000000 5 H 2.633897 2.187215 1.113997 2.029598 0.000000 6 H 2.128833 1.087655 2.188351 2.644165 3.133510 7 H 1.088699 2.116355 2.683262 3.896639 2.389050 8 H 1.085907 2.127243 3.456272 4.496766 3.719484 6 7 8 6 H 0.000000 7 H 3.096512 0.000000 8 H 2.501910 1.849738 0.000000 Stoichiometry C3H4O Framework group CS[SG(C3H4O)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.208315 1.293567 -0.000000 2 6 0 0.000000 0.719018 -0.000000 3 6 0 0.147027 -0.748724 0.000000 4 8 0 1.214720 -1.329374 0.000000 5 1 0 -0.814793 -1.310767 0.000000 6 1 0 0.920512 1.298372 -0.000000 7 1 0 -2.116191 0.692711 0.000000 8 1 0 -1.339559 2.371513 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 47.9799317 4.6283146 4.2211295 Standard basis: 6-31G(d) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 52 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.8235675340 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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= 68 RedAO= T EigKep= 5.69D-03 NBF= 52 16 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 52 16 Initial guess from the checkpoint file: "/scratch/webmo-13362/153581/Gau-30091.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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=4285840. 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) = -191.911973529 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 68 NOA= 15 NOB= 15 NVA= 53 NVB= 53 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 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=4254753. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 2.94D-15 3.70D-09 XBig12= 5.84D+01 6.11D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 2.94D-15 3.70D-09 XBig12= 1.02D+01 7.48D-01. 24 vectors produced by pass 2 Test12= 2.94D-15 3.70D-09 XBig12= 1.26D-01 9.83D-02. 24 vectors produced by pass 3 Test12= 2.94D-15 3.70D-09 XBig12= 6.73D-04 6.68D-03. 24 vectors produced by pass 4 Test12= 2.94D-15 3.70D-09 XBig12= 6.73D-07 1.90D-04. 14 vectors produced by pass 5 Test12= 2.94D-15 3.70D-09 XBig12= 2.55D-10 2.89D-06. 3 vectors produced by pass 6 Test12= 2.94D-15 3.70D-09 XBig12= 1.24D-13 6.92D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 137 with 27 vectors. Isotropic polarizability for W= 0.000000 33.55 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14804 -10.27789 -10.22165 -10.21122 -1.04243 Alpha occ. eigenvalues -- -0.80379 -0.64953 -0.57496 -0.47820 -0.47585 Alpha occ. eigenvalues -- -0.41910 -0.39771 -0.39552 -0.29346 -0.25714 Alpha virt. eigenvalues -- -0.06503 0.05780 0.10615 0.11075 0.15250 Alpha virt. eigenvalues -- 0.18584 0.26333 0.31100 0.35298 0.50369 Alpha virt. eigenvalues -- 0.51126 0.55759 0.58216 0.61520 0.63341 Alpha virt. eigenvalues -- 0.66059 0.68091 0.80474 0.82022 0.85178 Alpha virt. eigenvalues -- 0.86490 0.90658 0.94579 0.98519 1.05236 Alpha virt. eigenvalues -- 1.08659 1.14615 1.27289 1.32703 1.43494 Alpha virt. eigenvalues -- 1.54379 1.55674 1.65181 1.75572 1.78786 Alpha virt. eigenvalues -- 1.84252 1.89747 1.98661 2.04287 2.12951 Alpha virt. eigenvalues -- 2.15854 2.29447 2.40787 2.41552 2.58885 Alpha virt. eigenvalues -- 2.61194 2.86384 2.92762 3.00250 3.85128 Alpha virt. eigenvalues -- 4.05661 4.15020 4.37706 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088869 0.534637 -0.006930 0.004329 0.010920 -0.044048 2 C 0.534637 5.105573 0.352176 -0.061510 -0.125938 0.354675 3 C -0.006930 0.352176 4.577426 0.539045 0.345214 -0.031861 4 O 0.004329 -0.061510 0.539045 7.973356 -0.054461 0.001535 5 H 0.010920 -0.125938 0.345214 -0.054461 0.706945 0.005565 6 H -0.044048 0.354675 -0.031861 0.001535 0.005565 0.555833 7 H 0.370847 -0.042519 -0.008292 0.000084 0.009763 0.005010 8 H 0.363641 -0.018247 0.002725 -0.000073 -0.000234 -0.005433 7 8 1 C 0.370847 0.363641 2 C -0.042519 -0.018247 3 C -0.008292 0.002725 4 O 0.000084 -0.000073 5 H 0.009763 -0.000234 6 H 0.005010 -0.005433 7 H 0.540329 -0.038306 8 H -0.038306 0.527041 Mulliken charges: 1 1 C -0.322265 2 C -0.098846 3 C 0.230495 4 O -0.402305 5 H 0.102226 6 H 0.158724 7 H 0.163085 8 H 0.168886 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009706 2 C 0.059878 3 C 0.332721 4 O -0.402305 APT charges: 1 1 C 0.019397 2 C -0.207540 3 C 0.801494 4 O -0.648290 5 H -0.078464 6 H 0.030340 7 H 0.039881 8 H 0.043181 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.102459 2 C -0.177199 3 C 0.723030 4 O -0.648290 Electronic spatial extent (au): = 298.6464 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3783 Y= 2.0805 Z= 0.0000 Tot= 3.1599 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.0582 YY= -23.6785 ZZ= -24.3131 XY= 2.4885 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0416 YY= 0.3381 ZZ= -0.2965 XY= 2.4885 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.3320 YYY= 4.9458 ZZZ= 0.0000 XYY= -4.5676 XXY= 4.2516 XXZ= 0.0000 XZZ= 2.7257 YZZ= -3.3763 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -145.5570 YYYY= -195.7106 ZZZZ= -22.6239 XXXY= 59.2156 XXXZ= -0.0000 YYYX= 56.8507 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -59.2589 XXZZ= -29.3339 YYZZ= -39.1266 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 19.3964 N-N= 1.028235675340D+02 E-N=-6.530235527856D+02 KE= 1.901317943199D+02 Symmetry A' KE= 1.843398487059D+02 Symmetry A" KE= 5.791945614045D+00 Exact polarizability: 44.976 -11.457 41.736 0.000 -0.000 13.941 Approx polarizability: 78.749 -26.650 60.558 -0.000 -0.000 19.621 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 --- -9.9434 0.0007 0.0014 0.0015 9.8890 10.9514 Low frequencies --- 174.2553 321.8849 572.6868 Diagonal vibrational polarizability: 1.7986182 4.8859286 5.4466280 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 A" A' A' Frequencies -- 174.2550 321.8843 572.6868 Red. masses -- 3.4613 2.7016 4.9133 Frc consts -- 0.0619 0.1649 0.9494 IR Inten -- 3.9791 9.3797 5.8220 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.19 0.03 0.18 0.00 0.20 -0.21 -0.00 2 6 0.00 -0.00 -0.24 -0.14 -0.18 -0.00 0.17 -0.14 0.00 3 6 -0.00 0.00 -0.25 -0.06 -0.17 -0.00 -0.25 0.01 -0.00 4 8 -0.00 0.00 0.23 0.11 0.12 0.00 -0.12 0.32 -0.00 5 1 -0.00 0.00 -0.61 0.08 -0.39 -0.00 -0.21 -0.06 -0.00 6 1 0.00 -0.00 -0.33 -0.04 -0.34 -0.00 0.34 -0.42 -0.00 7 1 0.00 -0.00 0.36 -0.21 0.53 0.00 0.34 -0.41 0.00 8 1 0.00 -0.00 0.43 0.45 0.23 -0.00 -0.02 -0.24 -0.00 4 5 6 A" A' A" Frequencies -- 610.9084 929.7087 992.3845 Red. masses -- 1.1811 1.5782 1.3382 Frc consts -- 0.2597 0.8037 0.7765 IR Inten -- 7.3042 21.6387 36.1359 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.02 0.00 -0.13 -0.00 -0.00 -0.00 0.17 2 6 0.00 -0.00 -0.12 -0.01 -0.09 -0.00 0.00 -0.00 -0.04 3 6 -0.00 -0.00 0.03 0.05 0.14 0.00 0.00 0.00 -0.03 4 8 -0.00 0.00 -0.00 -0.04 0.01 -0.00 -0.00 0.00 0.01 5 1 -0.00 -0.00 0.43 -0.03 0.27 -0.00 -0.00 0.00 0.12 6 1 0.00 -0.00 0.35 -0.20 0.20 0.00 -0.00 0.00 -0.01 7 1 0.00 -0.00 -0.51 -0.34 0.41 0.00 -0.00 0.00 -0.67 8 1 -0.00 -0.00 0.65 0.71 -0.05 0.00 0.00 -0.00 -0.71 7 8 9 A" A" A' Frequencies -- 1023.4348 1044.1197 1180.9714 Red. masses -- 1.6339 1.1742 2.0123 Frc consts -- 1.0083 0.7542 1.6535 IR Inten -- 8.0705 8.0447 36.6045 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 -0.00 0.01 -0.01 0.07 0.00 2 6 -0.00 0.00 -0.15 -0.00 -0.00 0.02 -0.09 -0.17 0.00 3 6 0.00 -0.00 0.18 0.00 0.00 0.12 0.10 0.20 -0.00 4 8 0.00 -0.00 -0.04 -0.00 -0.00 -0.03 -0.01 -0.03 0.00 5 1 0.00 -0.00 -0.67 -0.00 0.00 -0.50 0.06 0.26 0.00 6 1 0.00 -0.00 0.65 -0.00 -0.00 -0.65 0.29 -0.78 -0.00 7 1 0.00 -0.00 0.17 -0.00 0.00 -0.47 0.16 -0.19 -0.00 8 1 -0.00 0.00 -0.20 0.00 -0.00 0.30 -0.29 0.03 0.00 10 11 12 A' A' A' Frequencies -- 1309.2639 1410.9556 1475.7176 Red. masses -- 1.4790 1.1959 1.2255 Frc consts -- 1.4938 1.4027 1.5725 IR Inten -- 2.3196 5.9986 9.7047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.06 -0.00 -0.02 0.02 0.00 -0.03 -0.00 -0.00 2 6 0.10 0.12 -0.00 0.06 -0.06 -0.00 -0.07 0.08 -0.00 3 6 -0.02 -0.02 0.00 -0.03 -0.06 0.00 -0.03 -0.05 0.00 4 8 0.01 -0.01 -0.00 0.06 0.01 -0.00 0.06 -0.01 -0.00 5 1 0.04 -0.10 -0.00 -0.48 0.69 -0.00 -0.33 0.42 -0.00 6 1 0.56 -0.59 0.00 -0.02 0.08 0.00 0.09 -0.19 0.00 7 1 -0.39 0.34 0.00 -0.20 0.27 0.00 0.29 -0.46 0.00 8 1 0.12 -0.02 0.00 -0.39 -0.01 -0.00 0.60 0.06 0.00 13 14 15 A' A' A' Frequencies -- 1701.4986 1804.7823 2900.5927 Red. masses -- 4.0215 9.4143 1.0841 Frc consts -- 6.8597 18.0670 5.3741 IR Inten -- 2.3683 211.4378 106.2830 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 -0.17 -0.00 0.03 -0.01 -0.00 0.00 -0.00 0.00 2 6 -0.31 0.21 0.00 -0.09 0.06 0.00 -0.00 0.00 0.00 3 6 -0.04 0.01 -0.00 0.58 -0.37 0.00 -0.07 -0.05 -0.00 4 8 0.06 -0.04 0.00 -0.39 0.22 -0.00 -0.00 0.00 0.00 5 1 -0.10 0.10 0.00 -0.02 0.49 -0.00 0.84 0.53 -0.00 6 1 -0.01 -0.34 0.00 0.12 -0.23 0.00 -0.01 -0.00 -0.00 7 1 -0.12 0.56 -0.00 -0.02 0.06 0.00 -0.01 -0.01 -0.00 8 1 -0.41 -0.29 0.00 -0.03 -0.02 -0.00 0.01 0.00 -0.00 16 17 18 A' A' A' Frequencies -- 3162.2478 3198.0052 3250.8936 Red. masses -- 1.0600 1.0941 1.1150 Frc consts -- 6.2450 6.5925 6.9426 IR Inten -- 6.3036 2.7617 7.8668 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.00 0.02 0.01 0.00 0.03 0.09 0.00 2 6 -0.00 -0.01 -0.00 -0.07 -0.04 -0.00 0.01 0.01 0.00 3 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 1 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 1 0.09 0.06 -0.00 0.82 0.52 -0.00 -0.14 -0.09 0.00 7 1 0.68 0.46 0.00 -0.15 -0.10 0.00 -0.45 -0.29 0.00 8 1 0.05 -0.56 0.00 0.01 -0.08 -0.00 0.10 -0.82 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 56.02621 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 37.614501 389.934860 427.549362 X -0.624653 0.780903 0.000000 Y 0.780903 0.624653 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.30267 0.22212 0.20258 Rotational constants (GHZ): 47.97993 4.62831 4.22113 Zero-point vibrational energy 161880.5 (Joules/Mol) 38.69037 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 250.71 463.12 823.97 878.96 1337.64 (Kelvin) 1427.82 1472.49 1502.25 1699.15 1883.74 2030.05 2123.23 2448.07 2596.68 4173.30 4549.76 4601.21 4677.30 Zero-point correction= 0.061657 (Hartree/Particle) Thermal correction to Energy= 0.066011 Thermal correction to Enthalpy= 0.066955 Thermal correction to Gibbs Free Energy= 0.035378 Sum of electronic and zero-point Energies= -191.850316 Sum of electronic and thermal Energies= -191.845963 Sum of electronic and thermal Enthalpies= -191.845019 Sum of electronic and thermal Free Energies= -191.876595 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.422 13.703 66.459 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.991 Rotational 0.889 2.981 23.354 Vibrational 39.645 7.741 5.113 Vibration 1 0.627 1.874 2.389 Vibration 2 0.707 1.632 1.301 Vibration 3 0.929 1.090 0.499 Vibration 4 0.970 1.009 0.431 Q Log10(Q) Ln(Q) Total Bot 0.533515D-16 -16.272854 -37.469630 Total V=0 0.122280D+13 12.087354 27.832161 Vib (Bot) 0.114180D-27 -27.942409 -64.339774 Vib (Bot) 1 0.115488D+01 0.062536 0.143994 Vib (Bot) 2 0.583347D+00 -0.234073 -0.538972 Vib (Bot) 3 0.268029D+00 -0.571818 -1.316660 Vib (Bot) 4 0.241676D+00 -0.616766 -1.420156 Vib (V=0) 0.261697D+01 0.417799 0.962017 Vib (V=0) 1 0.175847D+01 0.245134 0.564443 Vib (V=0) 2 0.126831D+01 0.103224 0.237682 Vib (V=0) 3 0.106731D+01 0.028290 0.065141 Vib (V=0) 4 0.105534D+01 0.023394 0.053867 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.164832D+08 7.217042 16.617854 Rotational 0.283474D+05 4.452513 10.252291 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051283 -0.000000000 -0.000057274 2 6 -0.000082879 0.000000000 0.000151935 3 6 0.000081041 -0.000000000 -0.000128037 4 8 0.000011320 -0.000000000 0.000025614 5 1 -0.000064093 0.000000000 0.000053820 6 1 0.000010272 -0.000000000 -0.000035466 7 1 -0.000005990 0.000000000 -0.000000211 8 1 -0.000000953 -0.000000000 -0.000010382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151935 RMS 0.000053277 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000094657 RMS 0.000034196 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00705 0.02161 0.03059 0.04297 0.07638 Eigenvalues --- 0.10111 0.10858 0.11615 0.14297 0.16498 Eigenvalues --- 0.22590 0.30084 0.31315 0.36006 0.36242 Eigenvalues --- 0.36730 0.62680 0.86703 Angle between quadratic step and forces= 25.59 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00049533 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.75D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52838 0.00007 0.00000 0.00014 0.00014 2.52852 R2 2.05734 -0.00001 0.00000 -0.00002 -0.00002 2.05732 R3 2.05207 0.00001 0.00000 0.00002 0.00002 2.05209 R4 2.78751 -0.00000 0.00000 0.00000 0.00000 2.78752 R5 2.05537 -0.00003 0.00000 -0.00011 -0.00011 2.05526 R6 2.29671 0.00003 0.00000 0.00005 0.00005 2.29676 R7 2.10515 -0.00008 0.00000 -0.00029 -0.00029 2.10486 A1 2.11310 -0.00000 0.00000 -0.00004 -0.00004 2.11306 A2 2.13581 0.00001 0.00000 0.00011 0.00011 2.13592 A3 2.03428 -0.00001 0.00000 -0.00007 -0.00007 2.03421 A4 2.11449 -0.00009 0.00000 -0.00065 -0.00065 2.11384 A5 2.13599 0.00002 0.00000 0.00005 0.00005 2.13605 A6 2.03270 0.00007 0.00000 0.00060 0.00060 2.03330 A7 2.16873 0.00001 0.00000 0.00015 0.00015 2.16888 A8 1.99979 0.00000 0.00000 -0.00006 -0.00006 1.99973 A9 2.11466 -0.00001 0.00000 -0.00009 -0.00009 2.11457 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 D5 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001002 0.001800 YES RMS Displacement 0.000495 0.001200 YES Predicted change in Energy=-7.408830D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.338 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.0887 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0859 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4751 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2154 -DE/DX = 0.0 ! ! R7 R(3,5) 1.114 -DE/DX = -0.0001 ! ! A1 A(2,1,7) 121.0715 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.3727 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.5558 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.1513 -DE/DX = -0.0001 ! ! A5 A(1,2,6) 122.3835 -DE/DX = 0.0 ! ! A6 A(3,2,6) 116.4652 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 124.2593 -DE/DX = 0.0 ! ! A8 A(2,3,5) 114.5796 -DE/DX = 0.0 ! ! A9 A(4,3,5) 121.161 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) 180.0 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(8,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D6 D(1,2,3,5) 0.0 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(6,2,3,5) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C3H4O1\BESSELMAN\13-Sep-2017 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C3H4O acrolein\\0,1\C,0.0192673779,0.,0.0031714405\C,0.0157598356, 0.,1.3411253185\C,1.2761411446,0.,2.1074938142\O,1.3388559314,0.,3.321 2438063\H,2.1983923764,0.,1.4826394581\H,-0.9042693767,0.,1.9212454934 \H,0.9532338277,0.,-0.5562673838\H,-0.8963437515,0.,-0.5806519471\\Ver sion=ES64L-G09RevD.01\State=1-A'\HF=-191.9119735\RMSD=1.814e-09\RMSF=5 .328e-05\ZeroPoint=0.061657\Thermal=0.0660107\Dipole=-0.3342601,0.,-1. 1974019\DipoleDeriv=0.1008416,0.,-0.0447119,0.,-0.2205951,0.,0.0627304 ,0.,0.1779458,-0.1975935,0.,-0.3772503,0.,-0.1057047,0.,-0.2211555,0., -0.3193208,0.952556,0.,0.4488221,0.,0.2366231,0.,0.0991872,0.,1.215301 9,-0.5143197,0.,-0.1417337,0.,-0.3469778,0.,-0.1338961,0.,-1.0835715,- 0.209333,0.,0.0717965,0.,0.0430383,0.,0.1583394,0.,-0.0690971,-0.04877 29,0.,0.0295189,0.,0.1295004,0.,0.0527968,0.,0.0102934,-0.0554339,0.,0 .0760947,0.,0.1355777,0.,0.0269379,0.,0.0394988,-0.0279446,0.,-0.06253 62,0.,0.1285381,0.,-0.0449402,0.,0.0289496\Polar=33.4153224,0.,13.9407 077,5.9231306,0.,53.2961026\PG=CS [SG(C3H4O1)]\NImag=0\\0.64998447,0., 0.11692634,0.01343463,0.,0.85572676,-0.12215852,0.,0.01397695,0.611802 46,0.,-0.04831887,0.,0.,0.11367207,0.00408193,0.,-0.54851407,-0.071363 96,0.,0.85484687,0.00988988,0.,-0.01373808,-0.22646827,0.,-0.03274585, 0.57119448,0.,0.00247232,0.,0.,-0.07693524,0.,0.,0.18561148,-0.0299012 3,0.,-0.03920912,-0.02371328,0.,-0.09069767,-0.01319540,0.,0.97597605, -0.00702639,0.,-0.00202536,0.01237246,0.,-0.04820534,-0.11107066,0.,-0 .02499683,0.08366176,0.,0.00255253,0.,0.,0.02132849,0.,0.,-0.06135463, 0.,0.,0.02282229,-0.00697501,0.,0.01081933,-0.03188640,0.,-0.06363345, -0.01949967,0.,-0.75314443,0.04302958,0.,0.85146620,-0.00010076,0.,0.0 0125079,-0.02256891,0.,0.01612404,-0.22336527,0.,0.07660627,0.01697199 ,0.,0.01535011,0.23185732,0.,-0.00138355,0.,0.,0.01621328,0.,0.,-0.058 44139,0.,0.,0.01854846,0.,0.,0.02295553,-0.00055123,0.,0.00174954,-0.0 1293506,0.,0.00794127,0.08637596,0.,-0.09975481,0.03263560,0.,-0.04626 526,-0.10410468,0.,0.13718696,0.00597876,0.,-0.00319267,-0.26286885,0. ,0.12654508,-0.02053521,0.,0.01911865,0.00493747,0.,-0.00164596,-0.003 77792,0.,-0.00238327,0.27458133,0.,0.00469582,0.,0.,-0.04005280,0.,0., 0.00309435,0.,0.,-0.00198522,0.,0.,0.00275839,0.,0.,0.02706474,0.02863 677,0.,-0.01311994,0.12583481,0.,-0.13426766,-0.01606624,0.,0.01024365 ,0.00287576,0.,0.00143412,-0.00288736,0.,-0.00149580,-0.13743081,0.,0. 14057102,-0.26797269,0.,0.12094120,0.00409000,0.,0.00235195,0.00027869 ,0.,-0.00419412,-0.00017725,0.,0.00138334,0.00039490,0.,0.00074457,0.0 0071099,0.,-0.00068513,0.27885596,0.,-0.03769745,0.,0.,0.00520963,0.,0 .,-0.00941301,0.,0.,0.00165557,0.,0.,0.00051322,0.,0.,0.01168619,0.,0. ,0.02436106,0.11817362,0.,-0.12989576,0.03029624,0.,-0.01334969,0.0038 5688,0.,0.00015294,-0.00107739,0.,0.00106465,-0.00164984,0.,0.00020492 ,-0.00137061,0.,-0.00458264,-0.13414580,0.,0.13567819,-0.26859475,0.,- 0.13064746,0.00579962,0.,0.00321215,0.00007636,0.,0.00027594,0.0003306 3,0.,0.00024400,0.00058866,0.,0.00021811,0.00097343,0.,-0.00027781,-0. 01618060,0.,-0.01408311,0.27700666,0.,-0.03924714,0.,0.,0.00888344,0., 0.,0.01496613,0.,0.,-0.00356748,0.,0.,-0.00116393,0.,0.,-0.00726148,0. ,0.,0.00368480,0.,0.,0.02370566,-0.12689948,0.,-0.13755673,-0.03020930 ,0.,-0.01232559,0.00501240,0.,-0.00356661,-0.00223603,0.,-0.00174115,- 0.00068933,0.,0.00043318,0.00035959,0.,0.00121725,0.01360398,0.,0.0107 2738,0.14105818,0.,0.14281228\\-0.00005128,0.,0.00005727,0.00008288,0. ,-0.00015194,-0.00008104,0.,0.00012804,-0.00001132,0.,-0.00002561,0.00 006409,0.,-0.00005382,-0.00001027,0.,0.00003547,0.00000599,0.,0.000000 21,0.00000095,0.,0.00001038\\\@ RESEARCH IS WHAT I AM DOING WHEN I DON'T KNOW WHAT I AM DOING. -- WERNER VON BRAUN Job cpu time: 0 days 0 hours 0 minutes 52.5 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Sep 13 05:56:25 2017.