Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379141/Gau-21704.inp" -scrdir="/scratch/webmo-13362/379141/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 21705. 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. 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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 22-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB -------------------------------------------- #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; ---------------------- C3H7O(-1) isopropoxide ---------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 O 2 B6 1 A5 3 D4 0 H 2 B7 1 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.54 B2 1.54 B3 1.09 B4 1.09 B5 1.09 B6 1.5 B7 1.09 B8 1.09 B9 1.09 B10 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 D1 180. D2 -60. D3 60. D4 120. D5 -120. D6 180. D7 -60. D8 60. 9 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,9) 1.09 estimate D2E/DX2 ! ! R3 R(1,10) 1.09 estimate D2E/DX2 ! ! R4 R(1,11) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,7) 1.5 estimate D2E/DX2 ! ! R7 R(2,8) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.09 estimate D2E/DX2 ! ! R9 R(3,5) 1.09 estimate D2E/DX2 ! ! R10 R(3,6) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,11) 109.4712 estimate D2E/DX2 ! ! A4 A(9,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(9,1,11) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,11) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,8) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,8) 109.4712 estimate D2E/DX2 ! ! A12 A(7,2,8) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,5) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,6) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A18 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! D1 D(9,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(9,1,2,7) -60.0 estimate D2E/DX2 ! ! D3 D(9,1,2,8) 60.0 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(10,1,2,7) 60.0 estimate D2E/DX2 ! ! D6 D(10,1,2,8) 180.0 estimate D2E/DX2 ! ! D7 D(11,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(11,1,2,7) 180.0 estimate D2E/DX2 ! ! D9 D(11,1,2,8) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,5) -60.0 estimate D2E/DX2 ! ! D12 D(1,2,3,6) 60.0 estimate D2E/DX2 ! ! D13 D(7,2,3,4) 60.0 estimate D2E/DX2 ! ! D14 D(7,2,3,5) 180.0 estimate D2E/DX2 ! ! D15 D(7,2,3,6) -60.0 estimate D2E/DX2 ! ! D16 D(8,2,3,4) -60.0 estimate D2E/DX2 ! ! D17 D(8,2,3,5) 60.0 estimate D2E/DX2 ! ! D18 D(8,2,3,6) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 56 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 1.540000 3 6 0 1.451926 0.000000 2.053333 4 1 0 1.451926 0.000000 3.143333 5 1 0 1.965757 -0.889981 1.690000 6 1 0 1.965757 0.889981 1.690000 7 8 0 -0.707107 1.224745 2.040000 8 1 0 -0.513831 -0.889981 1.903333 9 1 0 -1.027662 0.000000 -0.363333 10 1 0 0.513831 0.889981 -0.363333 11 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 H 3.462461 2.163046 1.090000 0.000000 5 H 2.740870 2.163046 1.090000 1.779963 0.000000 6 H 2.740870 2.163046 1.090000 1.779963 1.779963 7 O 2.482257 1.500000 2.482257 2.716389 3.426188 8 H 2.163046 1.090000 2.163046 2.488748 2.488748 9 H 1.090000 2.163046 3.462461 4.294772 3.737486 10 H 1.090000 2.163046 2.740870 3.737486 3.080996 11 H 1.090000 2.163046 2.740870 3.737486 2.514809 6 7 8 9 10 6 H 0.000000 7 O 2.716389 0.000000 8 H 3.059760 2.127933 0.000000 9 H 3.737486 2.716389 2.488748 0.000000 10 H 2.514809 2.716389 3.059760 1.779963 0.000000 11 H 3.080996 3.426188 2.488748 1.779963 1.779963 11 11 H 0.000000 Stoichiometry C3H7O(1-) Framework group CS[SG(CHO),X(C2H6)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269939 -0.595021 1.257405 2 6 0 0.269939 0.294099 0.000000 3 6 0 0.269939 -0.595021 -1.257405 4 1 0 0.269939 0.034291 -2.147386 5 1 0 1.159920 -1.224332 -1.257405 6 1 0 -0.620043 -1.224332 -1.257405 7 8 0 -0.954806 1.160124 0.000000 8 1 0 1.159920 0.923411 0.000000 9 1 0 0.269939 0.034291 2.147386 10 1 0 -0.620043 -1.224332 1.257405 11 1 0 1.159920 -1.224332 1.257405 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4539906 8.2309735 4.7854063 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of A' symmetry. There are 29 symmetry adapted cartesian basis functions of A" symmetry. There are 45 symmetry adapted basis functions of A' symmetry. There are 29 symmetry adapted basis functions of A" symmetry. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 123.4449136587 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.92D-03 NBF= 45 29 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 45 29 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') (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') (A') (A') (A") (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5827928. 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. EnCoef did 4 forward-backward iterations EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -193.699212420 A.U. after 17 cycles NFock= 17 Conv=0.22D-08 -V/T= 2.0088 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (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') (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.76044 -9.98459 -9.97287 -9.97286 -0.61008 Alpha occ. eigenvalues -- -0.51174 -0.48404 -0.33902 -0.24449 -0.22270 Alpha occ. eigenvalues -- -0.20368 -0.19294 -0.13599 -0.13119 -0.04362 Alpha occ. eigenvalues -- 0.08659 0.08711 Alpha virt. eigenvalues -- 0.27825 0.32704 0.33257 0.33398 0.36544 Alpha virt. eigenvalues -- 0.37420 0.38094 0.43133 0.46348 0.46922 Alpha virt. eigenvalues -- 0.70447 0.72873 0.78357 0.79275 0.79780 Alpha virt. eigenvalues -- 0.85539 0.93000 0.93189 0.95447 1.05524 Alpha virt. eigenvalues -- 1.08449 1.09745 1.10652 1.11186 1.15170 Alpha virt. eigenvalues -- 1.16431 1.16463 1.23749 1.34749 1.35842 Alpha virt. eigenvalues -- 1.59152 1.63773 1.65496 1.69200 1.88457 Alpha virt. eigenvalues -- 1.97198 2.04405 2.05786 2.15595 2.20003 Alpha virt. eigenvalues -- 2.20210 2.25274 2.29261 2.37947 2.42480 Alpha virt. eigenvalues -- 2.43882 2.45448 2.50708 2.71694 2.74711 Alpha virt. eigenvalues -- 2.75721 2.93290 3.13339 3.91657 4.38657 Alpha virt. eigenvalues -- 4.48620 4.73976 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.523470 0.250005 -0.041976 0.009852 -0.001310 -0.020993 2 C 0.250005 4.727914 0.250005 -0.020584 -0.001813 -0.014606 3 C -0.041976 0.250005 5.523470 0.347016 0.186199 0.323508 4 H 0.009852 -0.020584 0.347016 0.650367 -0.036678 -0.036287 5 H -0.001310 -0.001813 0.186199 -0.036678 0.835506 -0.030203 6 H -0.020993 -0.014606 0.323508 -0.036287 -0.030203 0.655066 7 O -0.072438 0.343305 -0.072438 0.006284 0.005685 0.010027 8 H -0.102177 0.293427 -0.102177 -0.007785 0.011145 0.011026 9 H 0.347016 -0.020584 0.009852 -0.000272 -0.000905 -0.000196 10 H 0.323508 -0.014606 -0.020993 -0.000196 0.002013 0.011102 11 H 0.186199 -0.001813 -0.001310 -0.000905 -0.000317 0.002013 7 8 9 10 11 1 C -0.072438 -0.102177 0.347016 0.323508 0.186199 2 C 0.343305 0.293427 -0.020584 -0.014606 -0.001813 3 C -0.072438 -0.102177 0.009852 -0.020993 -0.001310 4 H 0.006284 -0.007785 -0.000272 -0.000196 -0.000905 5 H 0.005685 0.011145 -0.000905 0.002013 -0.000317 6 H 0.010027 0.011026 -0.000196 0.011102 0.002013 7 O 8.621188 -0.046460 0.006284 0.010027 0.005685 8 H -0.046460 0.937319 -0.007785 0.011026 0.011145 9 H 0.006284 -0.007785 0.650367 -0.036287 -0.036678 10 H 0.010027 0.011026 -0.036287 0.655066 -0.030203 11 H 0.005685 0.011145 -0.036678 -0.030203 0.835506 Mulliken charges: 1 1 C -0.401156 2 C 0.209349 3 C -0.401156 4 H 0.089188 5 H 0.030678 6 H 0.089543 7 O -0.817149 8 H -0.008706 9 H 0.089188 10 H 0.089543 11 H 0.030678 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.191747 2 C 0.200643 3 C -0.191747 7 O -0.817149 Electronic spatial extent (au): = 326.8956 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7469 Y= -3.3874 Z= 0.0000 Tot= 4.3611 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.6423 YY= -35.8089 ZZ= -31.7961 XY= 5.3981 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1068 YY= -2.0598 ZZ= 1.9530 XY= 5.3981 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7329 YYY= -1.3188 ZZZ= 0.0000 XYY= 2.3613 XXY= -2.4961 XXZ= 0.0000 XZZ= -2.7806 YZZ= 5.4880 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -102.6649 YYYY= -154.1843 ZZZZ= -223.6084 XXXY= 29.5315 XXXZ= 0.0000 YYYX= 33.4372 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -45.0408 XXZZ= -54.4482 YYZZ= -64.1672 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 11.6579 N-N= 1.234449136587D+02 E-N=-7.068964269129D+02 KE= 1.920060322806D+02 Symmetry A' KE= 1.466169814333D+02 Symmetry A" KE= 4.538905084732D+01 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 -0.001022970 -0.007220331 0.014638672 2 6 -0.035177587 0.098056366 0.024874310 3 6 -0.014142462 -0.007220331 -0.003915092 4 1 0.001201857 0.001454504 0.004009394 5 1 0.013023041 -0.008533137 -0.000183067 6 1 0.001614530 0.004370977 -0.000372308 7 8 0.034841727 -0.059022093 -0.024636822 8 1 -0.002361465 -0.019178298 0.001669808 9 1 -0.003379474 0.001454504 -0.002469587 10 1 0.000889192 0.004370977 -0.001398091 11 1 0.004513610 -0.008533137 -0.012217218 ------------------------------------------------------------------- Cartesian Forces: Max 0.098056366 RMS 0.023519657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072827781 RMS 0.011964626 Search for a local minimum. Step number 1 out of a maximum of 56 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 0.04556 0.05255 0.05720 Eigenvalues --- 0.05720 0.05720 0.05720 0.08673 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16074 0.23246 0.28519 0.28519 0.32377 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 RFO step: Lambda=-2.14374023D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04119963 RMS(Int)= 0.00205671 Iteration 2 RMS(Cart)= 0.00207998 RMS(Int)= 0.00027551 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00027551 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027551 ClnCor: largest displacement from symmetrization is 1.93D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00145 0.00000 0.00472 0.00472 2.91489 R2 2.05980 0.00401 0.00000 0.01085 0.01085 2.07065 R3 2.05980 0.00445 0.00000 0.01205 0.01205 2.07185 R4 2.05980 0.01317 0.00000 0.03563 0.03563 2.09543 R5 2.91018 0.00145 0.00000 0.00472 0.00472 2.91489 R6 2.83459 -0.07283 0.00000 -0.21097 -0.21097 2.62362 R7 2.05980 0.01733 0.00000 0.04689 0.04689 2.10669 R8 2.05980 0.00401 0.00000 0.01085 0.01085 2.07065 R9 2.05980 0.01317 0.00000 0.03563 0.03563 2.09543 R10 2.05980 0.00445 0.00000 0.01205 0.01205 2.07185 A1 1.91063 -0.00048 0.00000 -0.00641 -0.00696 1.90367 A2 1.91063 -0.00270 0.00000 -0.01932 -0.01959 1.89105 A3 1.91063 0.01288 0.00000 0.07916 0.07878 1.98941 A4 1.91063 -0.00125 0.00000 -0.02324 -0.02368 1.88696 A5 1.91063 -0.00466 0.00000 -0.01686 -0.01748 1.89315 A6 1.91063 -0.00378 0.00000 -0.01333 -0.01344 1.89720 A7 1.91063 0.00397 0.00000 0.01186 0.01133 1.92197 A8 1.91063 -0.00012 0.00000 0.01391 0.01369 1.92432 A9 1.91063 -0.00351 0.00000 -0.03792 -0.03830 1.87234 A10 1.91063 -0.00012 0.00000 0.01391 0.01369 1.92432 A11 1.91063 -0.00351 0.00000 -0.03792 -0.03830 1.87234 A12 1.91063 0.00328 0.00000 0.03617 0.03663 1.94727 A13 1.91063 -0.00048 0.00000 -0.00641 -0.00696 1.90367 A14 1.91063 0.01288 0.00000 0.07916 0.07878 1.98941 A15 1.91063 -0.00270 0.00000 -0.01932 -0.01959 1.89105 A16 1.91063 -0.00466 0.00000 -0.01686 -0.01748 1.89315 A17 1.91063 -0.00125 0.00000 -0.02324 -0.02368 1.88696 A18 1.91063 -0.00378 0.00000 -0.01333 -0.01344 1.89720 D1 3.14159 -0.00020 0.00000 -0.00542 -0.00534 3.13625 D2 -1.04720 0.00201 0.00000 0.02739 0.02755 -1.01964 D3 1.04720 0.00381 0.00000 0.05699 0.05687 1.10407 D4 -1.04720 -0.00368 0.00000 -0.04964 -0.04951 -1.09671 D5 1.04720 -0.00147 0.00000 -0.01683 -0.01662 1.03058 D6 3.14159 0.00033 0.00000 0.01277 0.01270 -3.12889 D7 1.04720 -0.00208 0.00000 -0.02932 -0.02942 1.01778 D8 3.14159 0.00013 0.00000 0.00349 0.00348 -3.13811 D9 -1.04720 0.00193 0.00000 0.03309 0.03280 -1.01440 D10 3.14159 0.00020 0.00000 0.00542 0.00534 -3.13625 D11 -1.04720 0.00208 0.00000 0.02932 0.02942 -1.01778 D12 1.04720 0.00368 0.00000 0.04964 0.04951 1.09671 D13 1.04720 -0.00201 0.00000 -0.02739 -0.02755 1.01964 D14 3.14159 -0.00013 0.00000 -0.00349 -0.00348 3.13811 D15 -1.04720 0.00147 0.00000 0.01683 0.01662 -1.03058 D16 -1.04720 -0.00381 0.00000 -0.05699 -0.05687 -1.10407 D17 1.04720 -0.00193 0.00000 -0.03309 -0.03280 1.01440 D18 3.14159 -0.00033 0.00000 -0.01277 -0.01270 3.12889 Item Value Threshold Converged? Maximum Force 0.072828 0.000450 NO RMS Force 0.011965 0.000300 NO Maximum Displacement 0.126911 0.001800 NO RMS Displacement 0.042236 0.001200 NO Predicted change in Energy=-1.165364D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013457 -0.005242 0.000864 2 6 0 -0.004011 0.033815 1.542836 3 6 0 1.446626 -0.005242 2.065733 4 1 0 1.433108 0.017697 3.161150 5 1 0 2.019280 -0.897196 1.740089 6 1 0 1.965221 0.893759 1.712320 7 8 0 -0.648681 1.175808 1.998687 8 1 0 -0.509983 -0.892897 1.900612 9 1 0 -1.050733 0.017697 -0.351530 10 1 0 0.492609 0.893759 -0.370268 11 1 0 0.484448 -0.897196 -0.430492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542496 0.000000 3 C 2.528938 1.542496 0.000000 4 H 3.475699 2.164373 1.095741 0.000000 5 H 2.820019 2.235933 1.108855 1.788866 0.000000 6 H 2.766306 2.155482 1.096378 1.774750 1.791986 7 O 2.406177 1.388361 2.406177 2.650733 3.388545 8 H 2.154882 1.114813 2.154882 2.488722 2.534355 9 H 1.095741 2.164373 3.475699 4.302137 3.825817 10 H 1.096378 2.155482 2.766306 3.758049 3.160989 11 H 1.108855 2.235933 2.820019 3.825817 2.658408 6 7 8 9 10 6 H 0.000000 7 O 2.644625 0.000000 8 H 3.058468 2.075668 0.000000 9 H 3.758049 2.650733 2.488722 0.000000 10 H 2.550638 2.644625 3.058468 1.774750 0.000000 11 H 3.160989 3.388545 2.534355 1.788866 1.791986 11 11 H 0.000000 Stoichiometry C3H7O(1-) Framework group CS[SG(CHO),X(C2H6)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.242758 -0.583884 1.264469 2 6 0 0.242758 0.299525 0.000000 3 6 0 0.242758 -0.583884 -1.264469 4 1 0 0.248291 0.059978 -2.151069 5 1 0 1.104856 -1.278259 -1.329204 6 1 0 -0.683105 -1.170999 -1.275319 7 8 0 -0.863211 1.138799 0.000000 8 1 0 1.195961 0.877634 0.000000 9 1 0 0.248291 0.059978 2.151069 10 1 0 -0.683105 -1.170999 1.275319 11 1 0 1.104856 -1.278259 1.329204 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1076080 8.1489778 4.9280787 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of A' symmetry. There are 29 symmetry adapted cartesian basis functions of A" symmetry. There are 45 symmetry adapted basis functions of A' symmetry. There are 29 symmetry adapted basis functions of A" symmetry. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.1689204165 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.84D-03 NBF= 45 29 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 45 29 Initial guess from the checkpoint file: "/scratch/webmo-13362/379141/Gau-21705.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999815 0.000000 0.000000 0.019251 Ang= 2.21 deg. Initial guess orbital symmetries: Occupied (A') (A') (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") (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=5827928. 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) = -193.715218297 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0085 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 0.003479474 -0.008210145 -0.001785430 2 6 -0.025274216 0.052261158 0.017871570 3 6 0.002843145 -0.008210145 -0.002685336 4 1 0.000115759 0.000877930 0.001021500 5 1 0.002455640 -0.000255320 0.000983048 6 1 0.001165586 0.001637325 0.000210849 7 8 0.015509324 -0.025923642 -0.010966748 8 1 0.000548322 -0.014437095 -0.000387722 9 1 -0.000924493 0.000877930 -0.000449639 10 1 0.000189739 0.001637325 -0.001169208 11 1 -0.000108280 -0.000255320 -0.002642882 ------------------------------------------------------------------- Cartesian Forces: Max 0.052261158 RMS 0.012459000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032127070 RMS 0.005486235 Search for a local minimum. Step number 2 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.60D-02 DEPred=-1.17D-02 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 2.96D-01 DXNew= 5.0454D-01 8.8838D-01 Trust test= 1.37D+00 RLast= 2.96D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.04155 0.05016 0.05209 Eigenvalues --- 0.05213 0.05829 0.05890 0.08571 0.15478 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16165 Eigenvalues --- 0.16389 0.20849 0.23909 0.28519 0.29844 Eigenvalues --- 0.34581 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.36241 RFO step: Lambda=-2.18157845D-03 EMin= 2.36815064D-03 Quartic linear search produced a step of 0.54549. Iteration 1 RMS(Cart)= 0.02161194 RMS(Int)= 0.00130014 Iteration 2 RMS(Cart)= 0.00117423 RMS(Int)= 0.00066688 Iteration 3 RMS(Cart)= 0.00000326 RMS(Int)= 0.00066688 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066688 ClnCor: largest displacement from symmetrization is 4.60D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91489 0.00618 0.00257 0.03044 0.03301 2.94790 R2 2.07065 0.00104 0.00592 -0.00141 0.00451 2.07516 R3 2.07185 0.00183 0.00657 0.00140 0.00798 2.07983 R4 2.09543 0.00118 0.01944 -0.01442 0.00502 2.10045 R5 2.91489 0.00618 0.00257 0.03044 0.03301 2.94790 R6 2.62362 -0.03213 -0.11508 -0.03378 -0.14886 2.47477 R7 2.10669 0.01163 0.02558 0.02537 0.05095 2.15764 R8 2.07065 0.00104 0.00592 -0.00141 0.00451 2.07516 R9 2.09543 0.00118 0.01944 -0.01442 0.00502 2.10045 R10 2.07185 0.00183 0.00657 0.00140 0.00798 2.07983 A1 1.90367 -0.00077 -0.00380 -0.00382 -0.00789 1.89578 A2 1.89105 0.00009 -0.01068 0.01597 0.00506 1.89611 A3 1.98941 0.00368 0.04297 -0.01996 0.02276 2.01217 A4 1.88696 -0.00072 -0.01291 0.01077 -0.00238 1.88458 A5 1.89315 -0.00113 -0.00954 -0.00048 -0.01030 1.88285 A6 1.89720 -0.00136 -0.00733 -0.00094 -0.00847 1.88873 A7 1.92197 -0.00245 0.00618 -0.03341 -0.02864 1.89332 A8 1.92432 0.00175 0.00747 0.01747 0.02517 1.94949 A9 1.87234 -0.00187 -0.02089 -0.02242 -0.04569 1.82664 A10 1.92432 0.00175 0.00747 0.01747 0.02517 1.94949 A11 1.87234 -0.00187 -0.02089 -0.02242 -0.04569 1.82664 A12 1.94727 0.00243 0.01998 0.04043 0.06152 2.00878 A13 1.90367 -0.00077 -0.00380 -0.00382 -0.00789 1.89578 A14 1.98941 0.00368 0.04297 -0.01996 0.02276 2.01217 A15 1.89105 0.00009 -0.01068 0.01597 0.00506 1.89611 A16 1.89315 -0.00113 -0.00954 -0.00048 -0.01030 1.88285 A17 1.88696 -0.00072 -0.01291 0.01077 -0.00238 1.88458 A18 1.89720 -0.00136 -0.00733 -0.00094 -0.00847 1.88873 D1 3.13625 -0.00145 -0.00291 -0.04417 -0.04652 3.08973 D2 -1.01964 0.00029 0.01503 -0.03284 -0.01764 -1.03729 D3 1.10407 0.00312 0.03102 0.01282 0.04314 1.14721 D4 -1.09671 -0.00268 -0.02701 -0.02445 -0.05089 -1.14760 D5 1.03058 -0.00094 -0.00906 -0.01312 -0.02202 1.00856 D6 -3.12889 0.00189 0.00693 0.03254 0.03877 -3.09012 D7 1.01778 -0.00193 -0.01605 -0.02725 -0.04277 0.97501 D8 -3.13811 -0.00019 0.00190 -0.01592 -0.01389 3.13118 D9 -1.01440 0.00264 0.01789 0.02974 0.04689 -0.96751 D10 -3.13625 0.00145 0.00291 0.04417 0.04652 -3.08973 D11 -1.01778 0.00193 0.01605 0.02725 0.04277 -0.97501 D12 1.09671 0.00268 0.02701 0.02445 0.05089 1.14760 D13 1.01964 -0.00029 -0.01503 0.03284 0.01764 1.03729 D14 3.13811 0.00019 -0.00190 0.01592 0.01389 -3.13118 D15 -1.03058 0.00094 0.00906 0.01312 0.02202 -1.00856 D16 -1.10407 -0.00312 -0.03102 -0.01282 -0.04314 -1.14721 D17 1.01440 -0.00264 -0.01789 -0.02974 -0.04689 0.96751 D18 3.12889 -0.00189 -0.00693 -0.03254 -0.03877 3.09012 Item Value Threshold Converged? Maximum Force 0.032127 0.000450 NO RMS Force 0.005486 0.000300 NO Maximum Displacement 0.083932 0.001800 NO RMS Displacement 0.021601 0.001200 NO Predicted change in Energy=-4.957670D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017260 -0.002095 0.001846 2 6 0 -0.027865 0.078230 1.559704 3 6 0 1.444433 -0.002095 2.068991 4 1 0 1.436230 0.000423 3.167086 5 1 0 2.014646 -0.895471 1.734039 6 1 0 1.982988 0.896344 1.731230 7 8 0 -0.628727 1.161501 1.984577 8 1 0 -0.504038 -0.903367 1.896409 9 1 0 -1.055288 0.000423 -0.356453 10 1 0 0.480703 0.896344 -0.393322 11 1 0 0.488607 -0.895471 -0.424106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559964 0.000000 3 C 2.531726 1.559964 0.000000 4 H 3.483014 2.175617 1.098128 0.000000 5 H 2.815538 2.269436 1.111511 1.786285 0.000000 6 H 2.792661 2.177673 1.100598 1.778567 1.792097 7 O 2.378881 1.309591 2.378881 2.647731 3.358769 8 H 2.153744 1.141772 2.153744 2.489196 2.523924 9 H 1.098128 2.175617 3.483014 4.315436 3.820638 10 H 1.100598 2.177673 2.792661 3.793707 3.176358 11 H 1.111511 2.269436 2.815538 3.820638 2.643177 6 7 8 9 10 6 H 0.000000 7 O 2.637337 0.000000 8 H 3.074335 2.070507 0.000000 9 H 3.793707 2.647731 2.489196 0.000000 10 H 2.602034 2.637337 3.074335 1.778567 0.000000 11 H 3.176358 3.358769 2.523924 1.786285 1.792097 11 11 H 0.000000 Stoichiometry C3H7O(1-) Framework group CS[SG(CHO),X(C2H6)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.218629 -0.590826 1.265863 2 6 0 0.218629 0.320809 0.000000 3 6 0 0.218629 -0.590826 -1.265863 4 1 0 0.272572 0.047587 -2.157718 5 1 0 1.050468 -1.325941 -1.321589 6 1 0 -0.732243 -1.143929 -1.301017 7 8 0 -0.795588 1.149298 0.000000 8 1 0 1.247793 0.815241 0.000000 9 1 0 0.272572 0.047587 2.157718 10 1 0 -0.732243 -1.143929 1.301017 11 1 0 1.050468 -1.325941 1.321589 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3421073 8.1331665 4.9787204 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of A' symmetry. There are 29 symmetry adapted cartesian basis functions of A" symmetry. There are 45 symmetry adapted basis functions of A' symmetry. There are 29 symmetry adapted basis functions of A" symmetry. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 126.0353980710 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.87D-03 NBF= 45 29 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 45 29 Initial guess from the checkpoint file: "/scratch/webmo-13362/379141/Gau-21705.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999802 0.000000 0.000000 0.019900 Ang= 2.28 deg. Initial guess orbital symmetries: Occupied (A') (A') (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") (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=5827928. 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) = -193.719161278 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0081 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 0.003097103 -0.007227708 -0.005613810 2 6 0.001509561 0.004172607 -0.001067421 3 6 0.006325119 -0.007227708 -0.001048706 4 1 0.000402793 0.001388098 0.000449535 5 1 -0.000587416 0.000951006 0.000696800 6 1 -0.000181072 0.000404647 0.000761187 7 8 -0.009106768 0.012407285 0.006439458 8 1 0.000461010 -0.007611978 -0.000325983 9 1 -0.000289561 0.001388098 -0.000529601 10 1 -0.000778012 0.000404647 -0.000083013 11 1 -0.000852755 0.000951006 0.000321554 ------------------------------------------------------------------- Cartesian Forces: Max 0.012407285 RMS 0.004096295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016529436 RMS 0.003123442 Search for a local minimum. Step number 3 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.94D-03 DEPred=-4.96D-03 R= 7.95D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-01 DXNew= 8.4853D-01 7.6513D-01 Trust test= 7.95D-01 RLast= 2.55D-01 DXMaxT set to 7.65D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.04238 0.05060 0.05063 Eigenvalues --- 0.05068 0.05821 0.05885 0.08068 0.15906 Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.16236 Eigenvalues --- 0.16277 0.22373 0.25090 0.28519 0.32723 Eigenvalues --- 0.34808 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.35286 0.47178 RFO step: Lambda=-1.82018140D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.05939. Iteration 1 RMS(Cart)= 0.02294651 RMS(Int)= 0.00062081 Iteration 2 RMS(Cart)= 0.00061682 RMS(Int)= 0.00021008 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00021008 ClnCor: largest displacement from symmetrization is 5.64D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94790 0.00614 -0.00196 0.02274 0.02078 2.96869 R2 2.07516 0.00045 -0.00027 0.00259 0.00232 2.07748 R3 2.07983 0.00001 -0.00047 0.00190 0.00142 2.08125 R4 2.10045 -0.00128 -0.00030 0.00053 0.00023 2.10068 R5 2.94790 0.00614 -0.00196 0.02274 0.02078 2.96869 R6 2.47477 0.01653 0.00884 0.01162 0.02046 2.49523 R7 2.15764 0.00626 -0.00303 0.02519 0.02216 2.17980 R8 2.07516 0.00045 -0.00027 0.00259 0.00232 2.07748 R9 2.10045 -0.00128 -0.00030 0.00053 0.00023 2.10068 R10 2.07983 0.00001 -0.00047 0.00190 0.00142 2.08125 A1 1.89578 0.00029 0.00047 -0.00117 -0.00076 1.89503 A2 1.89611 -0.00018 -0.00030 -0.00423 -0.00455 1.89155 A3 2.01217 0.00049 -0.00135 0.01610 0.01471 2.02688 A4 1.88458 -0.00086 0.00014 -0.01469 -0.01459 1.86999 A5 1.88285 0.00000 0.00061 0.00066 0.00121 1.88406 A6 1.88873 0.00017 0.00050 0.00133 0.00183 1.89056 A7 1.89332 -0.00269 0.00170 -0.00930 -0.00821 1.88511 A8 1.94949 0.00217 -0.00149 0.02858 0.02684 1.97633 A9 1.82664 -0.00128 0.00271 -0.04037 -0.03825 1.78840 A10 1.94949 0.00217 -0.00149 0.02858 0.02684 1.97633 A11 1.82664 -0.00128 0.00271 -0.04037 -0.03825 1.78840 A12 2.00878 0.00030 -0.00365 0.02386 0.02077 2.02955 A13 1.89578 0.00029 0.00047 -0.00117 -0.00076 1.89503 A14 2.01217 0.00049 -0.00135 0.01610 0.01471 2.02688 A15 1.89611 -0.00018 -0.00030 -0.00423 -0.00455 1.89155 A16 1.88285 0.00000 0.00061 0.00066 0.00121 1.88406 A17 1.88458 -0.00086 0.00014 -0.01469 -0.01459 1.86999 A18 1.88873 0.00017 0.00050 0.00133 0.00183 1.89056 D1 3.08973 -0.00114 0.00276 0.00669 0.00955 3.09929 D2 -1.03729 0.00118 0.00105 0.05533 0.05652 -0.98077 D3 1.14721 0.00200 -0.00256 0.07480 0.07200 1.21921 D4 -1.14760 -0.00211 0.00302 -0.01379 -0.01065 -1.15826 D5 1.00856 0.00020 0.00131 0.03485 0.03631 1.04487 D6 -3.09012 0.00103 -0.00230 0.05432 0.05179 -3.03833 D7 0.97501 -0.00169 0.00254 -0.00422 -0.00159 0.97342 D8 3.13118 0.00062 0.00083 0.04442 0.04537 -3.10663 D9 -0.96751 0.00145 -0.00279 0.06389 0.06085 -0.90665 D10 -3.08973 0.00114 -0.00276 -0.00669 -0.00955 -3.09929 D11 -0.97501 0.00169 -0.00254 0.00422 0.00159 -0.97342 D12 1.14760 0.00211 -0.00302 0.01379 0.01065 1.15826 D13 1.03729 -0.00118 -0.00105 -0.05533 -0.05652 0.98077 D14 -3.13118 -0.00062 -0.00083 -0.04442 -0.04537 3.10663 D15 -1.00856 -0.00020 -0.00131 -0.03485 -0.03631 -1.04487 D16 -1.14721 -0.00200 0.00256 -0.07480 -0.07200 -1.21921 D17 0.96751 -0.00145 0.00279 -0.06389 -0.06085 0.90665 D18 3.09012 -0.00103 0.00230 -0.05432 -0.05179 3.03833 Item Value Threshold Converged? Maximum Force 0.016529 0.000450 NO RMS Force 0.003123 0.000300 NO Maximum Displacement 0.070393 0.001800 NO RMS Displacement 0.022960 0.001200 NO Predicted change in Energy=-9.272374D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018766 -0.004750 -0.003389 2 6 0 -0.034266 0.096485 1.564230 3 6 0 1.448866 -0.004750 2.072155 4 1 0 1.445224 0.021233 3.171198 5 1 0 2.015337 -0.906288 1.752681 6 1 0 1.995376 0.887420 1.728157 7 8 0 -0.665978 1.166494 2.010917 8 1 0 -0.474191 -0.923445 1.875303 9 1 0 -1.056167 0.021233 -0.366303 10 1 0 0.487729 0.887420 -0.403977 11 1 0 0.471261 -0.906288 -0.430972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.570961 0.000000 3 C 2.542013 1.570961 0.000000 4 H 3.495990 2.185612 1.099355 0.000000 5 H 2.834454 2.289528 1.111632 1.788159 0.000000 6 H 2.801961 2.184467 1.101351 1.770682 1.793986 7 O 2.418290 1.320420 2.418290 2.667404 3.398905 8 H 2.140303 1.153498 2.140303 2.501182 2.492605 9 H 1.099355 2.185612 3.495990 4.332536 3.845065 10 H 1.101351 2.184467 2.801961 3.801178 3.194080 11 H 1.111632 2.289528 2.834454 3.845065 2.674418 6 7 8 9 10 6 H 0.000000 7 O 2.690843 0.000000 8 H 3.065884 2.103097 0.000000 9 H 3.801178 2.667404 2.501182 0.000000 10 H 2.611320 2.690843 3.065884 1.770682 0.000000 11 H 3.194080 3.398905 2.492605 1.788159 1.793986 11 11 H 0.000000 Stoichiometry C3H7O(1-) Framework group CS[SG(CHO),X(C2H6)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.210105 -0.608082 1.271006 2 6 0 0.210105 0.315205 0.000000 3 6 0 0.210105 -0.608082 -1.271006 4 1 0 0.254179 0.028429 -2.166268 5 1 0 1.035270 -1.350002 -1.337209 6 1 0 -0.747388 -1.151203 -1.305660 7 8 0 -0.768621 1.201548 0.000000 8 1 0 1.282962 0.738922 0.000000 9 1 0 0.254179 0.028429 2.166268 10 1 0 -0.747388 -1.151203 1.305660 11 1 0 1.035270 -1.350002 1.337209 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0598591 8.0945036 4.8646573 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of A' symmetry. There are 29 symmetry adapted cartesian basis functions of A" symmetry. There are 45 symmetry adapted basis functions of A' symmetry. There are 29 symmetry adapted basis functions of A" symmetry. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0788026216 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.16D-03 NBF= 45 29 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 45 29 Initial guess from the checkpoint file: "/scratch/webmo-13362/379141/Gau-21705.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 0.000000 0.000000 0.013791 Ang= 1.58 deg. Initial guess orbital symmetries: Occupied (A') (A') (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") (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=5827928. 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) = -193.719900809 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0086 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 0.001209063 0.000462412 -0.002811828 2 6 -0.001909651 -0.002646000 0.001350327 3 6 0.003054038 0.000462412 -0.000202639 4 1 -0.000226096 0.000335191 -0.000152499 5 1 -0.002648520 0.001647635 -0.000206100 6 1 0.001043557 0.000218174 0.000376131 7 8 0.001643410 -0.001556887 -0.001162066 8 1 -0.001538920 -0.001123937 0.001088181 9 1 0.000068412 0.000335191 0.000263998 10 1 -0.000006767 0.000218174 -0.001109252 11 1 -0.000688527 0.001647635 0.002565748 ------------------------------------------------------------------- Cartesian Forces: Max 0.003054038 RMS 0.001407766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002747845 RMS 0.001132157 Search for a local minimum. Step number 4 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -7.40D-04 DEPred=-9.27D-04 R= 7.98D-01 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 1.2868D+00 6.3114D-01 Trust test= 7.98D-01 RLast= 2.10D-01 DXMaxT set to 7.65D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00245 0.04367 0.04822 0.04942 Eigenvalues --- 0.05058 0.05854 0.06011 0.07876 0.15754 Eigenvalues --- 0.16000 0.16000 0.16000 0.16012 0.16522 Eigenvalues --- 0.18167 0.20691 0.25217 0.28519 0.32685 Eigenvalues --- 0.34806 0.34813 0.34813 0.34813 0.34817 Eigenvalues --- 0.36666 0.46926 RFO step: Lambda=-2.11134179D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.15528. Iteration 1 RMS(Cart)= 0.00878717 RMS(Int)= 0.00007903 Iteration 2 RMS(Cart)= 0.00008252 RMS(Int)= 0.00004122 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004122 ClnCor: largest displacement from symmetrization is 5.31D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96869 0.00092 -0.00323 0.00858 0.00535 2.97403 R2 2.07748 -0.00014 -0.00036 0.00041 0.00005 2.07753 R3 2.08125 0.00058 -0.00022 0.00193 0.00171 2.08296 R4 2.10068 -0.00263 -0.00004 -0.00592 -0.00596 2.09472 R5 2.96869 0.00092 -0.00323 0.00858 0.00535 2.97403 R6 2.49523 -0.00244 -0.00318 -0.00321 -0.00638 2.48885 R7 2.17980 0.00187 -0.00344 0.01124 0.00779 2.18759 R8 2.07748 -0.00014 -0.00036 0.00041 0.00005 2.07753 R9 2.10068 -0.00263 -0.00004 -0.00592 -0.00596 2.09472 R10 2.08125 0.00058 -0.00022 0.00193 0.00171 2.08296 A1 1.89503 -0.00005 0.00012 -0.00079 -0.00068 1.89434 A2 1.89155 0.00194 0.00071 0.01004 0.01077 1.90233 A3 2.02688 -0.00275 -0.00228 -0.01074 -0.01301 2.01387 A4 1.86999 -0.00054 0.00227 -0.00465 -0.00239 1.86760 A5 1.88406 0.00120 -0.00019 0.00412 0.00391 1.88797 A6 1.89056 0.00031 -0.00028 0.00217 0.00193 1.89248 A7 1.88511 -0.00119 0.00128 -0.00887 -0.00752 1.87759 A8 1.97633 -0.00004 -0.00417 0.00101 -0.00317 1.97317 A9 1.78840 0.00083 0.00594 0.00043 0.00650 1.79490 A10 1.97633 -0.00004 -0.00417 0.00101 -0.00317 1.97317 A11 1.78840 0.00083 0.00594 0.00043 0.00650 1.79490 A12 2.02955 -0.00034 -0.00322 0.00503 0.00172 2.03127 A13 1.89503 -0.00005 0.00012 -0.00079 -0.00068 1.89434 A14 2.02688 -0.00275 -0.00228 -0.01074 -0.01301 2.01387 A15 1.89155 0.00194 0.00071 0.01004 0.01077 1.90233 A16 1.88406 0.00120 -0.00019 0.00412 0.00391 1.88797 A17 1.86999 -0.00054 0.00227 -0.00465 -0.00239 1.86760 A18 1.89056 0.00031 -0.00028 0.00217 0.00193 1.89248 D1 3.09929 0.00037 -0.00148 0.01451 0.01300 3.11229 D2 -0.98077 -0.00062 -0.00878 0.00973 0.00094 -0.97983 D3 1.21921 -0.00049 -0.01118 0.01684 0.00571 1.22492 D4 -1.15826 0.00075 0.00165 0.01398 0.01561 -1.14264 D5 1.04487 -0.00024 -0.00564 0.00919 0.00355 1.04843 D6 -3.03833 -0.00012 -0.00804 0.01630 0.00832 -3.03001 D7 0.97342 0.00076 0.00025 0.01723 0.01743 0.99085 D8 -3.10663 -0.00024 -0.00705 0.01244 0.00537 -3.10126 D9 -0.90665 -0.00011 -0.00945 0.01955 0.01014 -0.89652 D10 -3.09929 -0.00037 0.00148 -0.01451 -0.01300 -3.11229 D11 -0.97342 -0.00076 -0.00025 -0.01723 -0.01743 -0.99085 D12 1.15826 -0.00075 -0.00165 -0.01398 -0.01561 1.14264 D13 0.98077 0.00062 0.00878 -0.00973 -0.00094 0.97983 D14 3.10663 0.00024 0.00705 -0.01244 -0.00537 3.10126 D15 -1.04487 0.00024 0.00564 -0.00919 -0.00355 -1.04843 D16 -1.21921 0.00049 0.01118 -0.01684 -0.00571 -1.22492 D17 0.90665 0.00011 0.00945 -0.01955 -0.01014 0.89652 D18 3.03833 0.00012 0.00804 -0.01630 -0.00832 3.03001 Item Value Threshold Converged? Maximum Force 0.002748 0.000450 NO RMS Force 0.001132 0.000300 NO Maximum Displacement 0.021372 0.001800 NO RMS Displacement 0.008787 0.001200 NO Predicted change in Energy=-1.322240D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016656 -0.001120 -0.003415 2 6 0 -0.039001 0.089994 1.567578 3 6 0 1.449593 -0.001120 2.070175 4 1 0 1.450038 0.030631 3.169098 5 1 0 2.004672 -0.905690 1.750230 6 1 0 2.000923 0.887483 1.721771 7 8 0 -0.669492 1.156915 2.013402 8 1 0 -0.478683 -0.934754 1.878480 9 1 0 -1.052583 0.030631 -0.370142 10 1 0 0.495599 0.887483 -0.407079 11 1 0 0.470017 -0.905690 -0.420100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.573791 0.000000 3 C 2.539618 1.573791 0.000000 4 H 3.495288 2.187608 1.099382 0.000000 5 H 2.824763 2.280647 1.108479 1.788156 0.000000 6 H 2.799376 2.195690 1.102255 1.769867 1.793404 7 O 2.415531 1.317042 2.415531 2.663936 3.387441 8 H 2.150970 1.157623 2.150970 2.513490 2.486835 9 H 1.099382 2.187608 3.495288 4.334666 3.836598 10 H 1.102255 2.195690 2.799376 3.799236 3.185398 11 H 1.108479 2.280647 2.824763 3.836598 2.658101 6 7 8 9 10 6 H 0.000000 7 O 2.699770 0.000000 8 H 3.081162 2.104684 0.000000 9 H 3.799236 2.663936 2.513490 0.000000 10 H 2.607298 2.699770 3.081162 1.769867 0.000000 11 H 3.185398 3.387441 2.486835 1.788156 1.793404 11 11 H 0.000000 Stoichiometry C3H7O(1-) Framework group CS[SG(CHO),X(C2H6)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211398 -0.608025 1.269809 2 6 0 0.211398 0.321708 0.000000 3 6 0 0.211398 -0.608025 -1.269809 4 1 0 0.241942 0.026135 -2.167333 5 1 0 1.049095 -1.331543 -1.329051 6 1 0 -0.736757 -1.169117 -1.303649 7 8 0 -0.774713 1.194740 0.000000 8 1 0 1.283987 0.757189 0.000000 9 1 0 0.241942 0.026135 2.167333 10 1 0 -0.736757 -1.169117 1.303649 11 1 0 1.049095 -1.331543 1.329051 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0622803 8.0968938 4.8755788 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of A' symmetry. There are 29 symmetry adapted cartesian basis functions of A" symmetry. There are 45 symmetry adapted basis functions of A' symmetry. There are 29 symmetry adapted basis functions of A" symmetry. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.1073060502 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.11D-03 NBF= 45 29 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 45 29 Initial guess from the checkpoint file: "/scratch/webmo-13362/379141/Gau-21705.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000000 0.000000 -0.003895 Ang= -0.45 deg. Initial guess orbital symmetries: Occupied (A') (A') (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") (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=5827928. 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) = -193.720051995 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0086 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 0.000157884 -0.000020319 -0.001363804 2 6 0.000609889 -0.000644063 -0.000431257 3 6 0.001338435 -0.000020319 0.000305747 4 1 -0.000183828 -0.000005040 -0.000103257 5 1 -0.000889887 0.000455587 -0.000151711 6 1 -0.000079718 -0.000235146 -0.000012704 7 8 -0.000619311 0.000167862 0.000437919 8 1 -0.000201352 0.000086037 0.000142378 9 1 0.000036075 -0.000005040 0.000207733 10 1 -0.000014595 -0.000235146 0.000079393 11 1 -0.000153594 0.000455587 0.000889563 ------------------------------------------------------------------- Cartesian Forces: Max 0.001363804 RMS 0.000482186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000956722 RMS 0.000330601 Search for a local minimum. Step number 5 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.51D-04 DEPred=-1.32D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 5.43D-02 DXNew= 1.2868D+00 1.6287D-01 Trust test= 1.14D+00 RLast= 5.43D-02 DXMaxT set to 7.65D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00247 0.04456 0.05009 0.05029 Eigenvalues --- 0.05390 0.05822 0.05969 0.07820 0.14255 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16355 Eigenvalues --- 0.16582 0.20290 0.25684 0.28519 0.32894 Eigenvalues --- 0.34353 0.34813 0.34813 0.34813 0.34834 Eigenvalues --- 0.35067 0.46437 RFO step: Lambda=-2.85897796D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.17267. Iteration 1 RMS(Cart)= 0.00443173 RMS(Int)= 0.00001766 Iteration 2 RMS(Cart)= 0.00001600 RMS(Int)= 0.00000573 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000573 ClnCor: largest displacement from symmetrization is 2.09D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97403 0.00018 0.00092 0.00044 0.00137 2.97540 R2 2.07753 -0.00010 0.00001 -0.00024 -0.00023 2.07730 R3 2.08296 -0.00023 0.00029 -0.00078 -0.00049 2.08247 R4 2.09472 -0.00077 -0.00103 -0.00185 -0.00288 2.09184 R5 2.97403 0.00018 0.00092 0.00044 0.00137 2.97540 R6 2.48885 0.00058 -0.00110 0.00116 0.00006 2.48891 R7 2.18759 0.00004 0.00135 0.00006 0.00140 2.18899 R8 2.07753 -0.00010 0.00001 -0.00024 -0.00023 2.07730 R9 2.09472 -0.00077 -0.00103 -0.00185 -0.00288 2.09184 R10 2.08296 -0.00023 0.00029 -0.00078 -0.00049 2.08247 A1 1.89434 -0.00006 -0.00012 -0.00007 -0.00020 1.89414 A2 1.90233 0.00023 0.00186 0.00097 0.00283 1.90516 A3 2.01387 -0.00096 -0.00225 -0.00589 -0.00814 2.00573 A4 1.86760 0.00010 -0.00041 0.00217 0.00176 1.86936 A5 1.88797 0.00046 0.00067 0.00230 0.00297 1.89093 A6 1.89248 0.00029 0.00033 0.00108 0.00142 1.89390 A7 1.87759 -0.00046 -0.00130 0.00001 -0.00130 1.87629 A8 1.97317 0.00028 -0.00055 0.00355 0.00299 1.97616 A9 1.79490 0.00008 0.00112 -0.00178 -0.00065 1.79425 A10 1.97317 0.00028 -0.00055 0.00355 0.00299 1.97616 A11 1.79490 0.00008 0.00112 -0.00178 -0.00065 1.79425 A12 2.03127 -0.00030 0.00030 -0.00423 -0.00393 2.02734 A13 1.89434 -0.00006 -0.00012 -0.00007 -0.00020 1.89414 A14 2.01387 -0.00096 -0.00225 -0.00589 -0.00814 2.00573 A15 1.90233 0.00023 0.00186 0.00097 0.00283 1.90516 A16 1.88797 0.00046 0.00067 0.00230 0.00297 1.89093 A17 1.86760 0.00010 -0.00041 0.00217 0.00176 1.86936 A18 1.89248 0.00029 0.00033 0.00108 0.00142 1.89390 D1 3.11229 -0.00018 0.00224 -0.00262 -0.00038 3.11191 D2 -0.97983 0.00002 0.00016 0.00443 0.00460 -0.97523 D3 1.22492 -0.00014 0.00099 0.00006 0.00105 1.22597 D4 -1.14264 0.00003 0.00270 0.00045 0.00315 -1.13950 D5 1.04843 0.00023 0.00061 0.00750 0.00812 1.05655 D6 -3.03001 0.00007 0.00144 0.00314 0.00458 -3.02544 D7 0.99085 -0.00008 0.00301 -0.00154 0.00146 0.99231 D8 -3.10126 0.00012 0.00093 0.00551 0.00644 -3.09483 D9 -0.89652 -0.00004 0.00175 0.00115 0.00289 -0.89363 D10 -3.11229 0.00018 -0.00224 0.00262 0.00038 -3.11191 D11 -0.99085 0.00008 -0.00301 0.00154 -0.00146 -0.99231 D12 1.14264 -0.00003 -0.00270 -0.00045 -0.00315 1.13950 D13 0.97983 -0.00002 -0.00016 -0.00443 -0.00460 0.97523 D14 3.10126 -0.00012 -0.00093 -0.00551 -0.00644 3.09483 D15 -1.04843 -0.00023 -0.00061 -0.00750 -0.00812 -1.05655 D16 -1.22492 0.00014 -0.00099 -0.00006 -0.00105 -1.22597 D17 0.89652 0.00004 -0.00175 -0.00115 -0.00289 0.89363 D18 3.03001 -0.00007 -0.00144 -0.00314 -0.00458 3.02544 Item Value Threshold Converged? Maximum Force 0.000957 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.015780 0.001800 NO RMS Displacement 0.004431 0.001200 NO Predicted change in Energy=-1.766818D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015791 0.000572 -0.004002 2 6 0 -0.039217 0.091140 1.567731 3 6 0 1.450435 0.000572 2.069555 4 1 0 1.451326 0.031428 3.168383 5 1 0 1.997285 -0.905886 1.746075 6 1 0 2.004331 0.886782 1.719946 7 8 0 -0.675086 1.153301 2.017358 8 1 0 -0.477305 -0.935470 1.877506 9 1 0 -1.051478 0.031428 -0.371118 10 1 0 0.498456 0.886782 -0.409683 11 1 0 0.471472 -0.905886 -0.411750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.574514 0.000000 3 C 2.539578 1.574514 0.000000 4 H 3.495341 2.188006 1.099261 0.000000 5 H 2.817251 2.274469 1.106955 1.788739 0.000000 6 H 2.799688 2.198251 1.101996 1.770710 1.792872 7 O 2.418543 1.317073 2.418543 2.665537 3.384585 8 H 2.151567 1.158365 2.151567 2.514135 2.478254 9 H 1.099261 2.188006 3.495341 4.334985 3.828318 10 H 1.101996 2.198251 2.799688 3.800283 3.179220 11 H 1.106955 2.274469 2.817251 3.828318 2.642785 6 7 8 9 10 6 H 0.000000 7 O 2.709015 0.000000 8 H 3.082847 2.102770 0.000000 9 H 3.800283 2.665537 2.514135 0.000000 10 H 2.608252 2.709015 3.082847 1.770710 0.000000 11 H 3.179220 3.384585 2.478254 1.788739 1.792872 11 11 H 0.000000 Stoichiometry C3H7O(1-) Framework group CS[SG(CHO),X(C2H6)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.209856 -0.609912 1.269789 2 6 0 0.209856 0.321072 0.000000 3 6 0 0.209856 -0.609912 -1.269789 4 1 0 0.240792 0.023765 -2.167492 5 1 0 1.050410 -1.328352 -1.321392 6 1 0 -0.735783 -1.174698 -1.304126 7 8 0 -0.771506 1.199485 0.000000 8 1 0 1.283793 0.755202 0.000000 9 1 0 0.240792 0.023765 2.167492 10 1 0 -0.735783 -1.174698 1.304126 11 1 0 1.050410 -1.328352 1.321392 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0404692 8.1041232 4.8702356 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of A' symmetry. There are 29 symmetry adapted cartesian basis functions of A" symmetry. There are 45 symmetry adapted basis functions of A' symmetry. There are 29 symmetry adapted basis functions of A" symmetry. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0807759271 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.12D-03 NBF= 45 29 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 45 29 Initial guess from the checkpoint file: "/scratch/webmo-13362/379141/Gau-21705.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000833 Ang= 0.10 deg. Initial guess orbital symmetries: Occupied (A') (A') (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") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5827928. 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) = -193.720071704 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0086 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 -0.000046641 0.000124252 -0.000217323 2 6 -0.000093386 -0.000308732 0.000066034 3 6 0.000189347 0.000124252 0.000116415 4 1 -0.000062630 -0.000056569 -0.000107877 5 1 -0.000077531 -0.000028057 -0.000063798 6 1 -0.000054785 -0.000076955 -0.000037566 7 8 -0.000155898 0.000323381 0.000110237 8 1 0.000169232 0.000060009 -0.000119665 9 1 0.000080831 -0.000056569 0.000095008 10 1 0.000017156 -0.000076955 0.000064174 11 1 0.000034306 -0.000028057 0.000094363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323381 RMS 0.000123779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000373649 RMS 0.000092380 Search for a local minimum. Step number 6 out of a maximum of 56 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 2 3 4 5 6 DE= -1.97D-05 DEPred=-1.77D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 1.2868D+00 7.2077D-02 Trust test= 1.12D+00 RLast= 2.40D-02 DXMaxT set to 7.65D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00253 0.04218 0.05061 0.05099 Eigenvalues --- 0.05605 0.05799 0.05815 0.07809 0.12735 Eigenvalues --- 0.16000 0.16000 0.16000 0.16012 0.16377 Eigenvalues --- 0.16776 0.20527 0.25797 0.28519 0.33139 Eigenvalues --- 0.34223 0.34813 0.34813 0.34813 0.34961 Eigenvalues --- 0.35489 0.46209 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-9.32647537D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13140 -0.13140 Iteration 1 RMS(Cart)= 0.00204127 RMS(Int)= 0.00000267 Iteration 2 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 ClnCor: largest displacement from symmetrization is 3.21D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97540 -0.00003 0.00018 -0.00014 0.00004 2.97544 R2 2.07730 -0.00011 -0.00003 -0.00031 -0.00034 2.07696 R3 2.08247 -0.00008 -0.00006 -0.00014 -0.00021 2.08226 R4 2.09184 0.00000 -0.00038 0.00014 -0.00024 2.09160 R5 2.97540 -0.00003 0.00018 -0.00014 0.00004 2.97544 R6 2.48891 0.00037 0.00001 0.00072 0.00073 2.48963 R7 2.18899 -0.00015 0.00018 -0.00032 -0.00013 2.18886 R8 2.07730 -0.00011 -0.00003 -0.00031 -0.00034 2.07696 R9 2.09184 0.00000 -0.00038 0.00014 -0.00024 2.09160 R10 2.08247 -0.00008 -0.00006 -0.00014 -0.00021 2.08226 A1 1.89414 -0.00004 -0.00003 -0.00019 -0.00022 1.89393 A2 1.90516 -0.00001 0.00037 0.00010 0.00047 1.90563 A3 2.00573 -0.00015 -0.00107 -0.00083 -0.00190 2.00383 A4 1.86936 0.00008 0.00023 0.00076 0.00099 1.87035 A5 1.89093 0.00008 0.00039 0.00019 0.00058 1.89151 A6 1.89390 0.00006 0.00019 0.00009 0.00027 1.89418 A7 1.87629 -0.00022 -0.00017 -0.00134 -0.00151 1.87478 A8 1.97616 0.00009 0.00039 0.00034 0.00074 1.97690 A9 1.79425 -0.00002 -0.00009 -0.00076 -0.00085 1.79340 A10 1.97616 0.00009 0.00039 0.00034 0.00074 1.97690 A11 1.79425 -0.00002 -0.00009 -0.00076 -0.00085 1.79340 A12 2.02734 0.00003 -0.00052 0.00182 0.00131 2.02864 A13 1.89414 -0.00004 -0.00003 -0.00019 -0.00022 1.89393 A14 2.00573 -0.00015 -0.00107 -0.00083 -0.00190 2.00383 A15 1.90516 -0.00001 0.00037 0.00010 0.00047 1.90563 A16 1.89093 0.00008 0.00039 0.00019 0.00058 1.89151 A17 1.86936 0.00008 0.00023 0.00076 0.00099 1.87035 A18 1.89390 0.00006 0.00019 0.00009 0.00027 1.89418 D1 3.11191 -0.00007 -0.00005 -0.00289 -0.00294 3.10897 D2 -0.97523 -0.00006 0.00060 -0.00322 -0.00261 -0.97785 D3 1.22597 0.00003 0.00014 -0.00128 -0.00114 1.22482 D4 -1.13950 -0.00001 0.00041 -0.00203 -0.00161 -1.14111 D5 1.05655 0.00001 0.00107 -0.00236 -0.00129 1.05526 D6 -3.02544 0.00009 0.00060 -0.00042 0.00018 -3.02526 D7 0.99231 -0.00004 0.00019 -0.00242 -0.00223 0.99008 D8 -3.09483 -0.00003 0.00085 -0.00275 -0.00191 -3.09673 D9 -0.89363 0.00006 0.00038 -0.00082 -0.00044 -0.89406 D10 -3.11191 0.00007 0.00005 0.00289 0.00294 -3.10897 D11 -0.99231 0.00004 -0.00019 0.00242 0.00223 -0.99008 D12 1.13950 0.00001 -0.00041 0.00203 0.00161 1.14111 D13 0.97523 0.00006 -0.00060 0.00322 0.00261 0.97785 D14 3.09483 0.00003 -0.00085 0.00275 0.00191 3.09673 D15 -1.05655 -0.00001 -0.00107 0.00236 0.00129 -1.05526 D16 -1.22597 -0.00003 -0.00014 0.00128 0.00114 -1.22482 D17 0.89363 -0.00006 -0.00038 0.00082 0.00044 0.89406 D18 3.02544 -0.00009 -0.00060 0.00042 -0.00018 3.02526 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.006524 0.001800 NO RMS Displacement 0.002042 0.001200 NO Predicted change in Energy=-1.377718D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015308 0.000796 -0.003503 2 6 0 -0.039855 0.092283 1.568182 3 6 0 1.450126 0.000796 2.068934 4 1 0 1.451411 0.029110 3.167649 5 1 0 1.994940 -0.905716 1.742622 6 1 0 2.004394 0.886975 1.720180 7 8 0 -0.675671 1.154968 2.017772 8 1 0 -0.477051 -0.934817 1.877326 9 1 0 -1.050759 0.029110 -0.370953 10 1 0 0.498256 0.886975 -0.409820 11 1 0 0.473946 -0.905716 -0.408388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.574536 0.000000 3 C 2.538206 1.574536 0.000000 4 H 3.494034 2.187730 1.099081 0.000000 5 H 2.812795 2.273064 1.106827 1.788861 0.000000 6 H 2.799213 2.198543 1.101887 1.771127 1.792857 7 O 2.419451 1.317457 2.419451 2.667256 3.384419 8 H 2.150836 1.158294 2.150836 2.512579 2.475829 9 H 1.099081 2.187730 3.494034 4.333885 3.823269 10 H 1.101887 2.198543 2.799213 3.800359 3.175975 11 H 1.106827 2.273064 2.812795 3.823269 2.634439 6 7 8 9 10 6 H 0.000000 7 O 2.709821 0.000000 8 H 3.082400 2.103896 0.000000 9 H 3.800359 2.667256 2.512579 0.000000 10 H 2.608707 2.709821 3.082400 1.771127 0.000000 11 H 3.175975 3.384419 2.475829 1.788861 1.792857 11 11 H 0.000000 Stoichiometry C3H7O(1-) Framework group CS[SG(CHO),X(C2H6)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.209649 -0.610477 1.269103 2 6 0 0.209649 0.321479 0.000000 3 6 0 0.209649 -0.610477 -1.269103 4 1 0 0.243641 0.022538 -2.166943 5 1 0 1.049621 -1.329642 -1.317220 6 1 0 -0.736442 -1.174236 -1.304354 7 8 0 -0.771460 1.200751 0.000000 8 1 0 1.284352 0.753520 0.000000 9 1 0 0.243641 0.022538 2.166943 10 1 0 -0.736442 -1.174236 1.304354 11 1 0 1.049621 -1.329642 1.317220 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0295091 8.1128434 4.8702497 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of A' symmetry. There are 29 symmetry adapted cartesian basis functions of A" symmetry. There are 45 symmetry adapted basis functions of A' symmetry. There are 29 symmetry adapted basis functions of A" symmetry. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0786274295 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.12D-03 NBF= 45 29 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 45 29 Initial guess from the checkpoint file: "/scratch/webmo-13362/379141/Gau-21705.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000303 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (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") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5827928. 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) = -193.720072786 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0086 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 -0.000088820 0.000056725 -0.000012412 2 6 0.000034812 0.000056060 -0.000024616 3 6 -0.000017905 0.000056725 0.000087878 4 1 0.000040794 -0.000016812 0.000005624 5 1 0.000025938 -0.000045108 0.000009468 6 1 -0.000037978 -0.000023499 -0.000018007 7 8 0.000002639 -0.000130100 -0.000001866 8 1 0.000028186 0.000131429 -0.000019930 9 1 0.000008296 -0.000016812 -0.000040336 10 1 0.000004318 -0.000023499 0.000041809 11 1 -0.000000280 -0.000045108 -0.000027611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131429 RMS 0.000048327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132459 RMS 0.000039342 Search for a local minimum. Step number 7 out of a maximum of 56 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 2 3 4 5 6 7 DE= -1.08D-06 DEPred=-1.38D-06 R= 7.85D-01 TightC=F SS= 1.41D+00 RLast= 8.82D-03 DXNew= 1.2868D+00 2.6461D-02 Trust test= 7.85D-01 RLast= 8.82D-03 DXMaxT set to 7.65D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00264 0.04091 0.05034 0.05075 Eigenvalues --- 0.05432 0.05814 0.06255 0.07792 0.12962 Eigenvalues --- 0.16000 0.16000 0.16000 0.16364 0.16505 Eigenvalues --- 0.17016 0.20282 0.26358 0.28519 0.32368 Eigenvalues --- 0.34469 0.34813 0.34813 0.34813 0.35004 Eigenvalues --- 0.35348 0.48159 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.48160732D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.76806 0.27704 -0.04511 Iteration 1 RMS(Cart)= 0.00081840 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 4.46D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97544 0.00004 0.00005 0.00000 0.00005 2.97549 R2 2.07696 0.00001 0.00007 -0.00009 -0.00002 2.07694 R3 2.08226 -0.00003 0.00003 -0.00011 -0.00008 2.08218 R4 2.09160 0.00005 -0.00007 0.00018 0.00010 2.09170 R5 2.97544 0.00004 0.00005 0.00000 0.00005 2.97549 R6 2.48963 -0.00011 -0.00017 0.00000 -0.00017 2.48946 R7 2.18886 -0.00013 0.00009 -0.00046 -0.00036 2.18850 R8 2.07696 0.00001 0.00007 -0.00009 -0.00002 2.07694 R9 2.09160 0.00005 -0.00007 0.00018 0.00010 2.09170 R10 2.08226 -0.00003 0.00003 -0.00011 -0.00008 2.08218 A1 1.89393 0.00007 0.00004 0.00030 0.00034 1.89426 A2 1.90563 -0.00005 0.00002 -0.00026 -0.00024 1.90540 A3 2.00383 0.00001 0.00007 -0.00016 -0.00009 2.00374 A4 1.87035 0.00000 -0.00015 0.00033 0.00018 1.87053 A5 1.89151 -0.00004 0.00000 -0.00016 -0.00016 1.89135 A6 1.89418 0.00002 0.00000 -0.00001 -0.00001 1.89417 A7 1.87478 0.00008 0.00029 0.00002 0.00032 1.87510 A8 1.97690 -0.00001 -0.00004 0.00010 0.00007 1.97696 A9 1.79340 -0.00001 0.00017 -0.00019 -0.00002 1.79338 A10 1.97690 -0.00001 -0.00004 0.00010 0.00007 1.97696 A11 1.79340 -0.00001 0.00017 -0.00019 -0.00002 1.79338 A12 2.02864 -0.00002 -0.00048 0.00010 -0.00038 2.02826 A13 1.89393 0.00007 0.00004 0.00030 0.00034 1.89426 A14 2.00383 0.00001 0.00007 -0.00016 -0.00009 2.00374 A15 1.90563 -0.00005 0.00002 -0.00026 -0.00024 1.90540 A16 1.89151 -0.00004 0.00000 -0.00016 -0.00016 1.89135 A17 1.87035 0.00000 -0.00015 0.00033 0.00018 1.87053 A18 1.89418 0.00002 0.00000 -0.00001 -0.00001 1.89417 D1 3.10897 -0.00001 0.00066 0.00055 0.00121 3.11018 D2 -0.97785 0.00003 0.00081 0.00077 0.00158 -0.97626 D3 1.22482 -0.00001 0.00031 0.00082 0.00114 1.22596 D4 -1.14111 0.00000 0.00052 0.00096 0.00148 -1.13963 D5 1.05526 0.00004 0.00067 0.00118 0.00185 1.05710 D6 -3.02526 0.00000 0.00017 0.00124 0.00140 -3.02386 D7 0.99008 -0.00001 0.00058 0.00064 0.00123 0.99131 D8 -3.09673 0.00002 0.00073 0.00086 0.00160 -3.09514 D9 -0.89406 -0.00002 0.00023 0.00092 0.00115 -0.89291 D10 -3.10897 0.00001 -0.00066 -0.00055 -0.00121 -3.11018 D11 -0.99008 0.00001 -0.00058 -0.00064 -0.00123 -0.99131 D12 1.14111 0.00000 -0.00052 -0.00096 -0.00148 1.13963 D13 0.97785 -0.00003 -0.00081 -0.00077 -0.00158 0.97626 D14 3.09673 -0.00002 -0.00073 -0.00086 -0.00160 3.09514 D15 -1.05526 -0.00004 -0.00067 -0.00118 -0.00185 -1.05710 D16 -1.22482 0.00001 -0.00031 -0.00082 -0.00114 -1.22596 D17 0.89406 0.00002 -0.00023 -0.00092 -0.00115 0.89291 D18 3.02526 0.00000 -0.00017 -0.00124 -0.00140 3.02386 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.002097 0.001800 NO RMS Displacement 0.000818 0.001200 YES Predicted change in Energy=-2.166406D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015456 0.000950 -0.003605 2 6 0 -0.039790 0.091992 1.568136 3 6 0 1.450173 0.000950 2.069107 4 1 0 1.451733 0.030219 3.167786 5 1 0 1.994957 -0.905935 1.743602 6 1 0 2.004302 0.886736 1.719273 7 8 0 -0.676249 1.153989 2.018180 8 1 0 -0.476569 -0.935158 1.876985 9 1 0 -1.050781 0.030219 -0.371303 10 1 0 0.499080 0.886736 -0.409432 11 1 0 0.473028 -0.905935 -0.408731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.574564 0.000000 3 C 2.538544 1.574564 0.000000 4 H 3.494456 2.187999 1.099070 0.000000 5 H 2.813705 2.273070 1.106881 1.788792 0.000000 6 H 2.798634 2.198357 1.101844 1.771198 1.792861 7 O 2.419455 1.317368 2.419455 2.666976 3.384380 8 H 2.150707 1.158102 2.150707 2.513259 2.475295 9 H 1.099070 2.187999 3.494456 4.334481 3.824360 10 H 1.101844 2.198357 2.798634 3.799692 3.175984 11 H 1.106881 2.273070 2.813705 3.824360 2.636060 6 7 8 9 10 6 H 0.000000 7 O 2.710373 0.000000 8 H 3.082027 2.103412 0.000000 9 H 3.799692 2.666976 2.513259 0.000000 10 H 2.607121 2.710373 3.082027 1.771198 0.000000 11 H 3.175984 3.384380 2.475295 1.788792 1.792861 11 11 H 0.000000 Stoichiometry C3H7O(1-) Framework group CS[SG(CHO),X(C2H6)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.209564 -0.610440 1.269272 2 6 0 0.209564 0.321333 0.000000 3 6 0 0.209564 -0.610440 -1.269272 4 1 0 0.242289 0.022440 -2.167241 5 1 0 1.050285 -1.328767 -1.318030 6 1 0 -0.735926 -1.175181 -1.303560 7 8 0 -0.771189 1.200868 0.000000 8 1 0 1.284067 0.753354 0.000000 9 1 0 0.242289 0.022440 2.167241 10 1 0 -0.735926 -1.175181 1.303560 11 1 0 1.050285 -1.328767 1.318030 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0306339 8.1115426 4.8698223 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of A' symmetry. There are 29 symmetry adapted cartesian basis functions of A" symmetry. There are 45 symmetry adapted basis functions of A' symmetry. There are 29 symmetry adapted basis functions of A" symmetry. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0786734447 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.12D-03 NBF= 45 29 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 45 29 Initial guess from the checkpoint file: "/scratch/webmo-13362/379141/Gau-21705.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000034 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (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") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5827928. 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) = -193.720072973 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0086 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 0.000006016 0.000015086 0.000005869 2 6 -0.000043521 -0.000030157 0.000030774 3 6 -0.000003528 0.000015086 -0.000007628 4 1 0.000001707 -0.000006466 -0.000000834 5 1 0.000019190 -0.000013823 -0.000000507 6 1 0.000004311 0.000000656 0.000002353 7 8 0.000000608 0.000003501 -0.000000430 8 1 0.000007769 0.000035747 -0.000005494 9 1 0.000001356 -0.000006466 -0.000001331 10 1 -0.000000782 0.000000656 -0.000004849 11 1 0.000006874 -0.000013823 -0.000017923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043521 RMS 0.000014551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036061 RMS 0.000009597 Search for a local minimum. Step number 8 out of a maximum of 56 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 2 3 4 5 6 7 8 DE= -1.87D-07 DEPred=-2.17D-07 R= 8.63D-01 Trust test= 8.63D-01 RLast= 6.11D-03 DXMaxT set to 7.65D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00335 0.04256 0.05076 0.05108 Eigenvalues --- 0.05362 0.05813 0.06291 0.07796 0.13321 Eigenvalues --- 0.16000 0.16000 0.16000 0.16370 0.16506 Eigenvalues --- 0.17063 0.20788 0.26503 0.28519 0.29421 Eigenvalues --- 0.34266 0.34813 0.34813 0.34813 0.34841 Eigenvalues --- 0.35267 0.48051 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-9.06362779D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.93981 0.06178 -0.01379 0.01220 Iteration 1 RMS(Cart)= 0.00026901 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 8.45D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97549 0.00002 -0.00002 0.00008 0.00006 2.97556 R2 2.07694 0.00000 0.00000 -0.00001 0.00000 2.07694 R3 2.08218 0.00000 0.00001 -0.00001 0.00000 2.08218 R4 2.09170 0.00002 0.00003 0.00005 0.00007 2.09178 R5 2.97549 0.00002 -0.00002 0.00008 0.00006 2.97556 R6 2.48946 0.00000 0.00001 0.00000 0.00001 2.48948 R7 2.18850 -0.00004 0.00000 -0.00015 -0.00014 2.18835 R8 2.07694 0.00000 0.00000 -0.00001 0.00000 2.07694 R9 2.09170 0.00002 0.00003 0.00005 0.00007 2.09178 R10 2.08218 0.00000 0.00001 -0.00001 0.00000 2.08218 A1 1.89426 0.00000 -0.00002 0.00004 0.00002 1.89428 A2 1.90540 0.00000 -0.00002 0.00001 -0.00001 1.90539 A3 2.00374 0.00001 0.00010 0.00001 0.00011 2.00385 A4 1.87053 0.00000 -0.00003 0.00003 0.00000 1.87052 A5 1.89135 -0.00001 -0.00003 -0.00007 -0.00009 1.89125 A6 1.89417 -0.00001 -0.00002 -0.00002 -0.00003 1.89414 A7 1.87510 -0.00002 -0.00001 -0.00003 -0.00003 1.87507 A8 1.97696 0.00001 -0.00004 0.00004 0.00000 1.97697 A9 1.79338 0.00001 0.00001 0.00004 0.00005 1.79343 A10 1.97696 0.00001 -0.00004 0.00004 0.00000 1.97697 A11 1.79338 0.00001 0.00001 0.00004 0.00005 1.79343 A12 2.02826 0.00000 0.00007 -0.00013 -0.00006 2.02820 A13 1.89426 0.00000 -0.00002 0.00004 0.00002 1.89428 A14 2.00374 0.00001 0.00010 0.00001 0.00011 2.00385 A15 1.90540 0.00000 -0.00002 0.00001 -0.00001 1.90539 A16 1.89135 -0.00001 -0.00003 -0.00007 -0.00009 1.89125 A17 1.87053 0.00000 -0.00003 0.00003 0.00000 1.87052 A18 1.89417 -0.00001 -0.00002 -0.00002 -0.00003 1.89414 D1 3.11018 0.00000 -0.00007 -0.00038 -0.00045 3.10973 D2 -0.97626 0.00000 -0.00016 -0.00032 -0.00047 -0.97673 D3 1.22596 0.00000 -0.00008 -0.00043 -0.00051 1.22545 D4 -1.13963 0.00000 -0.00013 -0.00032 -0.00045 -1.14008 D5 1.05710 0.00000 -0.00021 -0.00025 -0.00047 1.05664 D6 -3.02386 0.00000 -0.00014 -0.00037 -0.00051 -3.02436 D7 0.99131 0.00000 -0.00010 -0.00033 -0.00042 0.99089 D8 -3.09514 0.00000 -0.00018 -0.00026 -0.00044 -3.09558 D9 -0.89291 0.00000 -0.00011 -0.00037 -0.00048 -0.89339 D10 -3.11018 0.00000 0.00007 0.00038 0.00045 -3.10973 D11 -0.99131 0.00000 0.00010 0.00033 0.00042 -0.99089 D12 1.13963 0.00000 0.00013 0.00032 0.00045 1.14008 D13 0.97626 0.00000 0.00016 0.00032 0.00047 0.97673 D14 3.09514 0.00000 0.00018 0.00026 0.00044 3.09558 D15 -1.05710 0.00000 0.00021 0.00025 0.00047 -1.05664 D16 -1.22596 0.00000 0.00008 0.00043 0.00051 -1.22545 D17 0.89291 0.00000 0.00011 0.00037 0.00048 0.89339 D18 3.02386 0.00000 0.00014 0.00037 0.00051 3.02436 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000786 0.001800 YES RMS Displacement 0.000269 0.001200 YES Predicted change in Energy=-1.501315D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5746 -DE/DX = 0.0 ! ! R2 R(1,9) 1.0991 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1018 -DE/DX = 0.0 ! ! R4 R(1,11) 1.1069 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5746 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3174 -DE/DX = 0.0 ! ! R7 R(2,8) 1.1581 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0991 -DE/DX = 0.0 ! ! R9 R(3,5) 1.1069 -DE/DX = 0.0 ! ! R10 R(3,6) 1.1018 -DE/DX = 0.0 ! ! A1 A(2,1,9) 108.5333 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.1711 -DE/DX = 0.0 ! ! A3 A(2,1,11) 114.8058 -DE/DX = 0.0 ! ! A4 A(9,1,10) 107.1733 -DE/DX = 0.0 ! ! A5 A(9,1,11) 108.3663 -DE/DX = 0.0 ! ! A6 A(10,1,11) 108.528 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.4352 -DE/DX = 0.0 ! ! A8 A(1,2,7) 113.2716 -DE/DX = 0.0 ! ! A9 A(1,2,8) 102.7533 -DE/DX = 0.0 ! ! A10 A(3,2,7) 113.2716 -DE/DX = 0.0 ! ! A11 A(3,2,8) 102.7533 -DE/DX = 0.0 ! ! A12 A(7,2,8) 116.2109 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.5333 -DE/DX = 0.0 ! ! A14 A(2,3,5) 114.8058 -DE/DX = 0.0 ! ! A15 A(2,3,6) 109.1711 -DE/DX = 0.0 ! ! A16 A(4,3,5) 108.3663 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.1733 -DE/DX = 0.0 ! ! A18 A(5,3,6) 108.528 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 178.2004 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -55.9358 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 70.2424 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -65.2962 -DE/DX = 0.0 ! ! D5 D(10,1,2,7) 60.5676 -DE/DX = 0.0 ! ! D6 D(10,1,2,8) -173.2542 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) 56.7978 -DE/DX = 0.0 ! ! D8 D(11,1,2,7) -177.3384 -DE/DX = 0.0 ! ! D9 D(11,1,2,8) -51.1602 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -178.2004 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -56.7978 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 65.2962 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 55.9358 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) 177.3384 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) -60.5676 -DE/DX = 0.0 ! ! D16 D(8,2,3,4) -70.2424 -DE/DX = 0.0 ! ! D17 D(8,2,3,5) 51.1602 -DE/DX = 0.0 ! ! D18 D(8,2,3,6) 173.2542 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015456 0.000950 -0.003605 2 6 0 -0.039790 0.091992 1.568136 3 6 0 1.450173 0.000950 2.069107 4 1 0 1.451733 0.030219 3.167786 5 1 0 1.994957 -0.905935 1.743602 6 1 0 2.004302 0.886736 1.719273 7 8 0 -0.676249 1.153989 2.018180 8 1 0 -0.476569 -0.935158 1.876985 9 1 0 -1.050781 0.030219 -0.371303 10 1 0 0.499080 0.886736 -0.409432 11 1 0 0.473028 -0.905935 -0.408731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.574564 0.000000 3 C 2.538544 1.574564 0.000000 4 H 3.494456 2.187999 1.099070 0.000000 5 H 2.813705 2.273070 1.106881 1.788792 0.000000 6 H 2.798634 2.198357 1.101844 1.771198 1.792861 7 O 2.419455 1.317368 2.419455 2.666976 3.384380 8 H 2.150707 1.158102 2.150707 2.513259 2.475295 9 H 1.099070 2.187999 3.494456 4.334481 3.824360 10 H 1.101844 2.198357 2.798634 3.799692 3.175984 11 H 1.106881 2.273070 2.813705 3.824360 2.636060 6 7 8 9 10 6 H 0.000000 7 O 2.710373 0.000000 8 H 3.082027 2.103412 0.000000 9 H 3.799692 2.666976 2.513259 0.000000 10 H 2.607121 2.710373 3.082027 1.771198 0.000000 11 H 3.175984 3.384380 2.475295 1.788792 1.792861 11 11 H 0.000000 Stoichiometry C3H7O(1-) Framework group CS[SG(CHO),X(C2H6)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.209564 -0.610440 1.269272 2 6 0 0.209564 0.321333 0.000000 3 6 0 0.209564 -0.610440 -1.269272 4 1 0 0.242289 0.022440 -2.167241 5 1 0 1.050285 -1.328767 -1.318030 6 1 0 -0.735926 -1.175181 -1.303560 7 8 0 -0.771189 1.200868 0.000000 8 1 0 1.284067 0.753354 0.000000 9 1 0 0.242289 0.022440 2.167241 10 1 0 -0.735926 -1.175181 1.303560 11 1 0 1.050285 -1.328767 1.318030 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0306339 8.1115426 4.8698223 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (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') (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.78047 -9.99475 -9.96888 -9.96887 -0.67560 Alpha occ. eigenvalues -- -0.51592 -0.47563 -0.32368 -0.23487 -0.21130 Alpha occ. eigenvalues -- -0.20280 -0.18411 -0.12761 -0.12395 -0.09212 Alpha occ. eigenvalues -- 0.05966 0.06004 Alpha virt. eigenvalues -- 0.28056 0.33062 0.33141 0.33563 0.36266 Alpha virt. eigenvalues -- 0.37271 0.37610 0.43470 0.47235 0.52018 Alpha virt. eigenvalues -- 0.70843 0.74413 0.79322 0.80046 0.82643 Alpha virt. eigenvalues -- 0.87500 0.92209 0.94490 0.95887 1.02719 Alpha virt. eigenvalues -- 1.07827 1.08858 1.09619 1.10946 1.12507 Alpha virt. eigenvalues -- 1.15411 1.18338 1.20697 1.34022 1.35520 Alpha virt. eigenvalues -- 1.56126 1.62651 1.68111 1.71018 1.90066 Alpha virt. eigenvalues -- 1.96970 1.98696 2.02715 2.13248 2.17158 Alpha virt. eigenvalues -- 2.23370 2.25533 2.33249 2.41759 2.42022 Alpha virt. eigenvalues -- 2.44310 2.45539 2.52497 2.72579 2.76601 Alpha virt. eigenvalues -- 2.89057 3.03246 3.17364 4.02469 4.36220 Alpha virt. eigenvalues -- 4.47833 4.71825 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.596625 0.248586 -0.068079 0.009527 0.003139 -0.018737 2 C 0.248586 4.537858 0.248586 -0.019483 -0.000451 -0.016401 3 C -0.068079 0.248586 5.596625 0.335899 0.219802 0.310257 4 H 0.009527 -0.019483 0.335899 0.670290 -0.034498 -0.038759 5 H 0.003139 -0.000451 0.219802 -0.034498 0.791186 -0.029944 6 H -0.018737 -0.016401 0.310257 -0.038759 -0.029944 0.688646 7 O -0.094535 0.478760 -0.094535 0.007091 0.005313 0.009317 8 H -0.125171 0.251831 -0.125171 -0.007440 0.013365 0.012293 9 H 0.335899 -0.019483 0.009527 -0.000279 -0.000568 -0.000198 10 H 0.310257 -0.016401 -0.018737 -0.000198 0.001313 0.010272 11 H 0.219802 -0.000451 0.003139 -0.000568 -0.001705 0.001313 7 8 9 10 11 1 C -0.094535 -0.125171 0.335899 0.310257 0.219802 2 C 0.478760 0.251831 -0.019483 -0.016401 -0.000451 3 C -0.094535 -0.125171 0.009527 -0.018737 0.003139 4 H 0.007091 -0.007440 -0.000279 -0.000198 -0.000568 5 H 0.005313 0.013365 -0.000568 0.001313 -0.001705 6 H 0.009317 0.012293 -0.000198 0.010272 0.001313 7 O 8.477127 -0.058933 0.007091 0.009317 0.005313 8 H -0.058933 1.108915 -0.007440 0.012293 0.013365 9 H 0.007091 -0.007440 0.670290 -0.038759 -0.034498 10 H 0.009317 0.012293 -0.038759 0.688646 -0.029944 11 H 0.005313 0.013365 -0.034498 -0.029944 0.791186 Mulliken charges: 1 1 C -0.417313 2 C 0.307049 3 C -0.417313 4 H 0.078418 5 H 0.033048 6 H 0.071941 7 O -0.751327 8 H -0.087908 9 H 0.078418 10 H 0.071941 11 H 0.033048 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.233907 2 C 0.219141 3 C -0.233907 7 O -0.751327 Electronic spatial extent (au): = 324.6417 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5324 Y= -3.0591 Z= 0.0000 Tot= 3.4214 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.9822 YY= -36.3190 ZZ= -32.6026 XY= 3.7550 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9857 YY= -2.3511 ZZ= 1.3654 XY= 3.7550 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7522 YYY= -0.2630 ZZZ= 0.0000 XYY= 1.7371 XXY= -1.8155 XXZ= 0.0000 XZZ= -2.5304 YZZ= 6.2604 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -90.4511 YYYY= -160.7559 ZZZZ= -236.5386 XXXY= 21.0608 XXXZ= 0.0000 YYYX= 25.7929 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -43.0907 XXZZ= -53.3268 YYZZ= -67.0669 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 8.6673 N-N= 1.250786734447D+02 E-N=-7.100197377127D+02 KE= 1.920711326350D+02 Symmetry A' KE= 1.467601866544D+02 Symmetry A" KE= 4.531094598062D+01 B after Tr= 0.002727 -0.001836 -0.001928 Rot= 0.999999 0.000848 0.000000 0.001199 Ang= 0.17 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 O,2,B6,1,A5,3,D4,0 H,2,B7,1,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 Variables: B1=1.57456367 B2=1.57456367 B3=1.09906994 B4=1.10688061 B5=1.10184414 B6=1.31736779 B7=1.15810182 B8=1.09906994 B9=1.10184414 B10=1.10688061 A1=107.43523756 A2=108.53329753 A3=114.80583273 A4=109.17109791 A5=113.27157825 A6=102.75331499 A7=108.53329753 A8=109.17109791 A9=114.80583273 D1=-178.20041107 D2=-56.79782203 D3=65.2961756 D4=125.86381228 D5=-107.95802318 D6=178.20041107 D7=-65.2961756 D8=56.79782203 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C3H7O1(1-)\BESSELMAN\22-May- 2019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C3H7O(-1) isopro poxide\\-1,1\C,-0.0148085502,0.0027046318,-0.0040631172\C,-0.039142541 7,0.0937463443,1.5676779568\C,1.4508204844,0.0027046318,2.0686493408\H ,1.452380905,0.0319738952,3.1673283657\H,1.9956052756,-0.9041804694,1. 7431441649\H,2.0049498921,0.8884908729,1.7188153261\O,-0.6756013188,1. 1557436303,2.0177222739\H,-0.4759210231,-0.9334034341,1.8765269828\H,- 1.0501329284,0.0319738952,-0.3717606375\H,0.4997279246,0.8884908729,-0 .4098899948\H,0.4736756032,-0.9041804694,-0.4091894188\\Version=EM64L- G09RevD.01\State=1-A'\HF=-193.720073\RMSD=5.130e-09\RMSF=1.455e-05\Dip ole=0.9298764,-0.7175846,-0.6575219\Quadrupole=-0.4491959,0.1662377,0. 2829581,2.4329065,1.0354221,-1.7203247\PG=CS [SG(C1H1O1),X(C2H6)]\\@ The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 0 hours 15 minutes 51.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 22 07:22:41 2019. 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-13362/379141/Gau-21705.chk" ---------------------- C3H7O(-1) isopropoxide ---------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0154563574,0.0009500131,-0.0036050485 C,0,-0.0397903489,0.0919917256,1.5681360255 C,0,1.4501726772,0.0009500131,2.0691074096 H,0,1.4517330978,0.0302192765,3.1677864345 H,0,1.9949574684,-0.9059350881,1.7436022337 H,0,2.004302085,0.8867362542,1.7192733949 O,0,-0.6762491259,1.1539890117,2.0181803427 H,0,-0.4765688302,-0.9351580528,1.8769850516 H,0,-1.0507807356,0.0302192765,-0.3713025687 H,0,0.4990801174,0.8867362542,-0.4094319261 H,0,0.473027796,-0.9059350881,-0.40873135 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5746 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.0991 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.1018 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.1069 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5746 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3174 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.1581 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0991 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.1069 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.1018 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 108.5333 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 109.1711 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 114.8058 calculate D2E/DX2 analytically ! ! A4 A(9,1,10) 107.1733 calculate D2E/DX2 analytically ! ! A5 A(9,1,11) 108.3663 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 108.528 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.4352 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 113.2716 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 102.7533 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 113.2716 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 102.7533 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 116.2109 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 108.5333 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 114.8058 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 109.1711 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 108.3663 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 107.1733 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 108.528 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 178.2004 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,7) -55.9358 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,8) 70.2424 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) -65.2962 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,7) 60.5676 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,8) -173.2542 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) 56.7978 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,7) -177.3384 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,8) -51.1602 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -178.2004 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,5) -56.7978 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,6) 65.2962 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,4) 55.9358 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,5) 177.3384 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,6) -60.5676 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,4) -70.2424 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,5) 51.1602 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,6) 173.2542 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 -0.015456 0.000950 -0.003605 2 6 0 -0.039790 0.091992 1.568136 3 6 0 1.450173 0.000950 2.069107 4 1 0 1.451733 0.030219 3.167786 5 1 0 1.994957 -0.905935 1.743602 6 1 0 2.004302 0.886736 1.719273 7 8 0 -0.676249 1.153989 2.018180 8 1 0 -0.476569 -0.935158 1.876985 9 1 0 -1.050781 0.030219 -0.371303 10 1 0 0.499080 0.886736 -0.409432 11 1 0 0.473028 -0.905935 -0.408731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.574564 0.000000 3 C 2.538544 1.574564 0.000000 4 H 3.494456 2.187999 1.099070 0.000000 5 H 2.813705 2.273070 1.106881 1.788792 0.000000 6 H 2.798634 2.198357 1.101844 1.771198 1.792861 7 O 2.419455 1.317368 2.419455 2.666976 3.384380 8 H 2.150707 1.158102 2.150707 2.513259 2.475295 9 H 1.099070 2.187999 3.494456 4.334481 3.824360 10 H 1.101844 2.198357 2.798634 3.799692 3.175984 11 H 1.106881 2.273070 2.813705 3.824360 2.636060 6 7 8 9 10 6 H 0.000000 7 O 2.710373 0.000000 8 H 3.082027 2.103412 0.000000 9 H 3.799692 2.666976 2.513259 0.000000 10 H 2.607121 2.710373 3.082027 1.771198 0.000000 11 H 3.175984 3.384380 2.475295 1.788792 1.792861 11 11 H 0.000000 Stoichiometry C3H7O(1-) Framework group CS[SG(CHO),X(C2H6)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.209564 -0.610440 1.269272 2 6 0 0.209564 0.321333 0.000000 3 6 0 0.209564 -0.610440 -1.269272 4 1 0 0.242289 0.022440 -2.167241 5 1 0 1.050285 -1.328767 -1.318030 6 1 0 -0.735926 -1.175181 -1.303560 7 8 0 -0.771189 1.200868 0.000000 8 1 0 1.284067 0.753354 0.000000 9 1 0 0.242289 0.022440 2.167241 10 1 0 -0.735926 -1.175181 1.303560 11 1 0 1.050285 -1.328767 1.318030 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0306339 8.1115426 4.8698223 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of A' symmetry. There are 29 symmetry adapted cartesian basis functions of A" symmetry. There are 45 symmetry adapted basis functions of A' symmetry. There are 29 symmetry adapted basis functions of A" symmetry. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0786734447 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.12D-03 NBF= 45 29 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 45 29 Initial guess from the checkpoint file: "/scratch/webmo-13362/379141/Gau-21705.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') (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') (A') (A') (A") (A') Keep R1 ints in memory in symmetry-blocked form, NReq=5827928. 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) = -193.720072973 A.U. after 1 cycles NFock= 1 Conv=0.72D-09 -V/T= 2.0086 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 74 NOA= 17 NOB= 17 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 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=5794874. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 4.04D-15 4.17D-09 XBig12= 3.73D+01 2.41D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.04D-15 4.17D-09 XBig12= 4.16D+00 5.30D-01. 24 vectors produced by pass 2 Test12= 4.04D-15 4.17D-09 XBig12= 3.98D-02 5.75D-02. 24 vectors produced by pass 3 Test12= 4.04D-15 4.17D-09 XBig12= 1.95D-04 3.19D-03. 24 vectors produced by pass 4 Test12= 4.04D-15 4.17D-09 XBig12= 5.26D-07 1.36D-04. 16 vectors produced by pass 5 Test12= 4.04D-15 4.17D-09 XBig12= 4.78D-10 4.39D-06. 3 vectors produced by pass 6 Test12= 4.04D-15 4.17D-09 XBig12= 5.65D-13 1.36D-07. 1 vectors produced by pass 7 Test12= 4.04D-15 4.17D-09 XBig12= 5.35D-16 4.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 140 with 24 vectors. Isotropic polarizability for W= 0.000000 43.32 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') (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') (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.78047 -9.99475 -9.96888 -9.96887 -0.67560 Alpha occ. eigenvalues -- -0.51592 -0.47563 -0.32368 -0.23487 -0.21130 Alpha occ. eigenvalues -- -0.20280 -0.18411 -0.12761 -0.12395 -0.09212 Alpha occ. eigenvalues -- 0.05966 0.06004 Alpha virt. eigenvalues -- 0.28056 0.33062 0.33141 0.33563 0.36266 Alpha virt. eigenvalues -- 0.37271 0.37610 0.43470 0.47235 0.52018 Alpha virt. eigenvalues -- 0.70843 0.74413 0.79322 0.80046 0.82643 Alpha virt. eigenvalues -- 0.87500 0.92209 0.94490 0.95887 1.02719 Alpha virt. eigenvalues -- 1.07827 1.08858 1.09619 1.10946 1.12507 Alpha virt. eigenvalues -- 1.15411 1.18338 1.20697 1.34022 1.35520 Alpha virt. eigenvalues -- 1.56126 1.62651 1.68111 1.71018 1.90066 Alpha virt. eigenvalues -- 1.96970 1.98696 2.02715 2.13248 2.17158 Alpha virt. eigenvalues -- 2.23370 2.25533 2.33249 2.41759 2.42022 Alpha virt. eigenvalues -- 2.44310 2.45539 2.52497 2.72579 2.76601 Alpha virt. eigenvalues -- 2.89057 3.03246 3.17364 4.02469 4.36220 Alpha virt. eigenvalues -- 4.47833 4.71825 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.596625 0.248586 -0.068079 0.009527 0.003139 -0.018737 2 C 0.248586 4.537858 0.248586 -0.019483 -0.000451 -0.016401 3 C -0.068079 0.248586 5.596625 0.335899 0.219802 0.310257 4 H 0.009527 -0.019483 0.335899 0.670290 -0.034498 -0.038759 5 H 0.003139 -0.000451 0.219802 -0.034498 0.791186 -0.029944 6 H -0.018737 -0.016401 0.310257 -0.038759 -0.029944 0.688646 7 O -0.094535 0.478760 -0.094535 0.007091 0.005313 0.009317 8 H -0.125171 0.251831 -0.125171 -0.007440 0.013365 0.012293 9 H 0.335899 -0.019483 0.009527 -0.000279 -0.000568 -0.000198 10 H 0.310257 -0.016401 -0.018737 -0.000198 0.001313 0.010272 11 H 0.219802 -0.000451 0.003139 -0.000568 -0.001705 0.001313 7 8 9 10 11 1 C -0.094535 -0.125171 0.335899 0.310257 0.219802 2 C 0.478760 0.251831 -0.019483 -0.016401 -0.000451 3 C -0.094535 -0.125171 0.009527 -0.018737 0.003139 4 H 0.007091 -0.007440 -0.000279 -0.000198 -0.000568 5 H 0.005313 0.013365 -0.000568 0.001313 -0.001705 6 H 0.009317 0.012293 -0.000198 0.010272 0.001313 7 O 8.477127 -0.058933 0.007091 0.009317 0.005313 8 H -0.058933 1.108915 -0.007440 0.012293 0.013365 9 H 0.007091 -0.007440 0.670290 -0.038759 -0.034498 10 H 0.009317 0.012293 -0.038759 0.688646 -0.029944 11 H 0.005313 0.013365 -0.034498 -0.029944 0.791186 Mulliken charges: 1 1 C -0.417313 2 C 0.307049 3 C -0.417313 4 H 0.078418 5 H 0.033048 6 H 0.071941 7 O -0.751327 8 H -0.087908 9 H 0.078418 10 H 0.071941 11 H 0.033048 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.233907 2 C 0.219141 3 C -0.233907 7 O -0.751327 APT charges: 1 1 C 0.054969 2 C 0.902697 3 C 0.054969 4 H -0.094813 5 H -0.144794 6 H -0.090009 7 O -0.997876 8 H -0.355526 9 H -0.094813 10 H -0.090009 11 H -0.144794 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.274647 2 C 0.547171 3 C -0.274647 7 O -0.997876 Electronic spatial extent (au): = 324.6417 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5324 Y= -3.0591 Z= 0.0000 Tot= 3.4214 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.9822 YY= -36.3190 ZZ= -32.6026 XY= 3.7550 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9857 YY= -2.3511 ZZ= 1.3654 XY= 3.7550 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7522 YYY= -0.2630 ZZZ= 0.0000 XYY= 1.7371 XXY= -1.8155 XXZ= 0.0000 XZZ= -2.5304 YZZ= 6.2604 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -90.4511 YYYY= -160.7559 ZZZZ= -236.5386 XXXY= 21.0608 XXXZ= 0.0000 YYYX= 25.7929 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -43.0907 XXZZ= -53.3268 YYZZ= -67.0669 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 8.6673 N-N= 1.250786734447D+02 E-N=-7.100197377455D+02 KE= 1.920711326554D+02 Symmetry A' KE= 1.467601866776D+02 Symmetry A" KE= 4.531094597779D+01 Exact polarizability: 43.055 -2.630 42.613 0.000 0.000 44.288 Approx polarizability: 66.098 -8.574 61.947 0.000 0.000 52.862 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -13.2595 -3.6071 0.0004 0.0008 0.0010 14.6700 Low frequencies --- 243.2920 280.2212 340.3351 Diagonal vibrational polarizability: 6.0294557 4.8071232 4.8228384 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 -- 243.2840 280.2211 340.3349 Red. masses -- 1.0277 1.0876 2.1259 Frc consts -- 0.0358 0.0503 0.1451 IR Inten -- 0.0189 1.8962 4.7444 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 0.03 0.02 0.02 -0.04 0.10 0.15 2 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.05 -0.12 0.00 3 6 0.03 -0.01 0.00 0.03 0.02 -0.02 -0.04 0.10 -0.15 4 1 -0.36 0.03 0.01 0.44 0.01 -0.01 -0.14 0.37 0.05 5 1 0.27 0.29 -0.17 -0.18 -0.24 0.17 -0.04 0.10 -0.46 6 1 0.22 -0.34 0.15 -0.15 0.32 -0.24 -0.05 0.12 -0.21 7 8 0.00 0.00 0.00 -0.04 -0.04 0.00 0.04 -0.12 0.00 8 1 0.00 0.00 0.00 -0.02 0.02 0.00 0.06 -0.12 0.00 9 1 0.36 -0.03 0.01 0.44 0.01 0.01 -0.14 0.37 -0.05 10 1 -0.22 0.34 0.15 -0.15 0.32 0.24 -0.05 0.12 0.21 11 1 -0.27 -0.29 -0.17 -0.18 -0.24 -0.17 -0.04 0.10 0.46 4 5 6 A" A' A' Frequencies -- 419.2228 480.7806 730.3725 Red. masses -- 3.1610 2.1092 2.6604 Frc consts -- 0.3273 0.2873 0.8361 IR Inten -- 8.7371 3.8651 6.8175 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.14 -0.11 -0.03 0.05 -0.10 0.03 -0.10 0.20 2 6 0.00 0.00 -0.11 0.19 0.07 0.00 0.07 0.19 0.00 3 6 0.08 -0.14 -0.11 -0.03 0.05 0.10 0.03 -0.10 -0.20 4 1 0.24 -0.32 -0.24 -0.19 -0.06 0.02 -0.10 -0.29 -0.34 5 1 0.13 -0.09 0.20 -0.21 -0.15 -0.07 -0.10 -0.25 -0.27 6 1 0.13 -0.22 -0.19 -0.17 0.27 0.46 -0.04 0.01 0.09 7 8 0.00 0.00 0.29 -0.03 -0.15 0.00 -0.06 0.05 0.00 8 1 0.00 0.00 -0.25 0.11 0.22 0.00 -0.05 0.33 0.00 9 1 -0.24 0.32 -0.24 -0.19 -0.06 -0.02 -0.10 -0.29 0.34 10 1 -0.13 0.22 -0.19 -0.17 0.27 -0.46 -0.04 0.01 -0.09 11 1 -0.13 0.09 0.20 -0.21 -0.15 0.07 -0.10 -0.25 0.27 7 8 9 A" A" A' Frequencies -- 783.8910 876.6249 1009.1188 Red. masses -- 1.9063 1.1400 1.6274 Frc consts -- 0.6902 0.5161 0.9764 IR Inten -- 28.0910 0.0346 27.2428 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.13 -0.06 -0.06 -0.02 -0.04 -0.08 0.08 0.06 2 6 0.00 0.00 0.19 0.00 0.00 0.02 0.01 0.05 0.00 3 6 0.03 -0.13 -0.06 0.06 0.02 -0.04 -0.08 0.08 -0.06 4 1 -0.05 0.22 0.19 -0.16 -0.25 -0.25 0.08 -0.29 -0.31 5 1 -0.07 -0.24 -0.52 -0.11 -0.17 -0.08 0.06 0.20 0.44 6 1 -0.06 0.02 -0.17 -0.04 0.16 0.42 0.07 -0.17 -0.01 7 8 0.00 0.00 0.01 0.00 0.00 0.01 0.07 -0.11 0.00 8 1 0.00 0.00 0.14 0.00 0.00 0.42 0.14 -0.11 0.00 9 1 0.05 -0.22 0.19 0.16 0.25 -0.25 0.08 -0.29 0.31 10 1 0.06 -0.02 -0.17 0.04 -0.16 0.42 0.07 -0.17 0.01 11 1 0.07 0.24 -0.52 0.11 0.17 -0.08 0.06 0.20 -0.44 10 11 12 A" A' A' Frequencies -- 1090.9462 1148.3998 1275.7064 Red. masses -- 1.9482 2.0074 2.3606 Frc consts -- 1.3661 1.5598 2.2635 IR Inten -- 17.0217 21.4591 68.3962 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.02 -0.08 -0.09 -0.09 -0.04 0.02 -0.01 -0.01 2 6 0.00 0.00 0.22 0.12 0.20 0.00 -0.23 0.08 0.00 3 6 -0.10 0.02 -0.08 -0.09 -0.09 0.04 0.02 -0.01 0.01 4 1 0.11 -0.24 -0.25 0.17 0.23 0.26 -0.09 0.09 0.08 5 1 0.04 0.13 0.30 0.11 0.15 -0.05 -0.02 -0.04 -0.02 6 1 0.09 -0.29 -0.20 0.00 -0.18 -0.47 -0.05 0.10 0.04 7 8 0.00 0.00 -0.05 0.00 -0.05 0.00 0.19 -0.11 0.00 8 1 0.00 0.00 0.41 0.12 0.15 0.00 -0.47 0.77 0.00 9 1 -0.11 0.24 -0.25 0.17 0.23 -0.26 -0.09 0.09 -0.08 10 1 -0.09 0.29 -0.20 0.00 -0.18 0.47 -0.05 0.10 -0.04 11 1 -0.04 -0.13 0.30 0.11 0.15 0.05 -0.02 -0.04 0.02 13 14 15 A" A" A' Frequencies -- 1340.4054 1350.1833 1368.6564 Red. masses -- 1.2874 1.2773 1.2513 Frc consts -- 1.3628 1.3720 1.3810 IR Inten -- 81.6188 9.0640 0.4003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.00 0.00 -0.05 0.09 0.00 -0.06 0.08 2 6 0.00 0.00 0.13 0.00 0.00 -0.06 0.02 0.00 0.00 3 6 0.04 0.05 0.00 0.00 0.05 0.09 0.00 -0.06 -0.08 4 1 -0.03 -0.16 -0.16 0.00 -0.30 -0.17 0.01 0.33 0.21 5 1 -0.08 -0.11 -0.07 -0.13 -0.11 -0.38 0.17 0.15 0.36 6 1 0.06 -0.03 0.07 0.11 -0.15 -0.37 -0.14 0.17 0.33 7 8 0.00 0.00 -0.02 0.00 0.00 0.01 -0.01 0.01 0.00 8 1 0.00 0.00 -0.90 0.00 0.00 0.21 0.03 -0.03 0.00 9 1 0.03 0.16 -0.16 0.00 0.30 -0.17 0.01 0.33 -0.21 10 1 -0.06 0.03 0.07 -0.11 0.15 -0.37 -0.14 0.17 -0.33 11 1 0.08 0.11 -0.07 0.13 0.11 -0.38 0.17 0.15 -0.36 16 17 18 A' A" A' Frequencies -- 1416.1855 1491.9258 1501.7387 Red. masses -- 1.6013 1.0540 1.0574 Frc consts -- 1.8922 1.3823 1.4050 IR Inten -- 129.0573 1.3090 1.7978 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.02 0.03 0.03 0.02 0.02 0.03 0.02 2 6 -0.13 0.16 0.00 0.00 0.00 0.02 0.00 0.03 0.00 3 6 0.05 -0.02 0.02 -0.03 -0.03 0.02 0.02 0.03 -0.02 4 1 -0.17 0.00 0.01 0.25 -0.20 -0.11 -0.15 0.23 0.13 5 1 0.02 -0.03 -0.09 0.29 0.35 -0.25 -0.30 -0.36 0.22 6 1 -0.08 0.19 -0.01 -0.18 0.26 0.08 0.21 -0.31 -0.01 7 8 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.39 -0.80 0.00 0.00 0.00 -0.06 0.05 -0.06 0.00 9 1 -0.17 0.00 -0.01 -0.25 0.20 -0.11 -0.15 0.23 -0.13 10 1 -0.08 0.19 0.01 0.18 -0.26 0.08 0.21 -0.31 0.01 11 1 0.02 -0.03 0.09 -0.29 -0.35 -0.25 -0.30 -0.36 -0.22 19 20 21 A" A' A' Frequencies -- 1506.9278 1530.9618 2360.3443 Red. masses -- 1.0563 1.0711 1.0679 Frc consts -- 1.4132 1.4791 3.5055 IR Inten -- 0.5805 13.6356 537.4945 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.01 -0.03 0.01 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.02 -0.05 0.03 0.00 -0.06 -0.04 0.00 3 6 0.04 -0.02 0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 4 1 -0.45 -0.10 -0.08 0.48 0.06 0.05 0.00 -0.01 0.01 5 1 0.10 0.07 0.19 -0.04 -0.01 -0.26 -0.02 0.01 -0.01 6 1 -0.16 0.29 -0.34 0.10 -0.21 0.36 -0.01 -0.01 0.00 7 8 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 8 1 0.00 0.00 -0.02 0.04 -0.13 0.00 0.89 0.44 0.00 9 1 0.45 0.10 -0.08 0.48 0.06 -0.05 0.00 -0.01 -0.01 10 1 0.16 -0.29 -0.34 0.10 -0.21 -0.36 -0.01 -0.01 0.00 11 1 -0.10 -0.07 0.19 -0.04 -0.01 0.26 -0.02 0.01 0.01 22 23 24 A" A' A" Frequencies -- 2931.0330 2948.8702 3017.3864 Red. masses -- 1.0485 1.0455 1.0856 Frc consts -- 5.3073 5.3563 5.8232 IR Inten -- 56.5567 189.0261 18.2331 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.01 -0.02 0.03 -0.01 0.06 0.00 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.03 0.01 -0.02 0.03 0.01 -0.06 0.00 -0.02 4 1 0.00 0.12 -0.13 0.00 0.12 -0.15 -0.03 -0.14 0.19 5 1 0.50 -0.41 -0.01 0.48 -0.40 -0.01 0.19 -0.17 -0.01 6 1 -0.20 -0.11 0.00 -0.23 -0.12 0.00 0.52 0.32 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.03 0.01 0.00 0.00 0.00 -0.01 9 1 0.00 -0.12 -0.13 0.00 0.12 0.15 0.03 0.14 0.19 10 1 0.20 0.11 0.00 -0.23 -0.12 0.00 -0.52 -0.32 0.00 11 1 -0.50 0.41 -0.01 0.48 -0.40 0.01 -0.19 0.17 -0.01 25 26 27 A' A" A' Frequencies -- 3028.5771 3059.7502 3064.8883 Red. masses -- 1.0879 1.0992 1.0974 Frc consts -- 5.8790 6.0634 6.0736 IR Inten -- 201.9644 86.9586 109.0238 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.02 -0.02 -0.05 -0.04 0.02 0.05 0.04 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.06 0.00 0.02 0.02 0.05 -0.04 0.02 0.05 -0.04 4 1 0.02 0.14 -0.19 -0.02 -0.38 0.52 -0.02 -0.37 0.52 5 1 -0.22 0.20 0.01 0.06 -0.04 -0.01 0.06 -0.04 -0.01 6 1 -0.50 -0.31 -0.01 -0.24 -0.13 -0.01 -0.25 -0.14 -0.02 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 9 1 0.02 0.14 0.19 0.02 0.38 0.52 -0.02 -0.37 -0.52 10 1 -0.50 -0.31 0.01 0.24 0.13 -0.01 -0.25 -0.14 0.02 11 1 -0.22 0.20 -0.01 -0.06 0.04 -0.01 0.06 -0.04 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 59.04969 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 199.846570 222.490504 370.596933 X 0.000000 -0.461912 0.886926 Y 0.000000 0.886926 0.461912 Z 1.000000 0.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.43340 0.38929 0.23371 Rotational constants (GHZ): 9.03063 8.11154 4.86982 Zero-point vibrational energy 242822.4 (Joules/Mol) 58.03595 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 350.03 403.18 489.67 603.17 691.74 (Kelvin) 1050.84 1127.84 1261.27 1451.90 1569.63 1652.29 1835.45 1928.54 1942.61 1969.19 2037.57 2146.55 2160.66 2168.13 2202.71 3396.00 4217.10 4242.76 4341.34 4357.44 4402.29 4409.69 Zero-point correction= 0.092486 (Hartree/Particle) Thermal correction to Energy= 0.097553 Thermal correction to Enthalpy= 0.098497 Thermal correction to Gibbs Free Energy= 0.065429 Sum of electronic and zero-point Energies= -193.627587 Sum of electronic and thermal Energies= -193.622520 Sum of electronic and thermal Enthalpies= -193.621576 Sum of electronic and thermal Free Energies= -193.654644 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.215 17.569 69.597 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.148 Rotational 0.889 2.981 24.314 Vibrational 59.438 11.608 7.135 Vibration 1 0.659 1.774 1.779 Vibration 2 0.680 1.710 1.532 Vibration 3 0.720 1.595 1.211 Vibration 4 0.782 1.428 0.895 Vibration 5 0.837 1.293 0.708 Q Log10(Q) Ln(Q) Total Bot 0.802912D-30 -30.095332 -69.297063 Total V=0 0.278781D+13 12.445263 28.656278 Vib (Bot) 0.979682D-42 -42.008915 -96.729102 Vib (Bot) 1 0.804762D+00 -0.094333 -0.217209 Vib (Bot) 2 0.686027D+00 -0.163658 -0.376838 Vib (Bot) 3 0.545480D+00 -0.263221 -0.606090 Vib (Bot) 4 0.419094D+00 -0.377689 -0.869661 Vib (Bot) 5 0.347632D+00 -0.458880 -1.056611 Vib (V=0) 0.340158D+01 0.531680 1.224239 Vib (V=0) 1 0.144744D+01 0.160600 0.369796 Vib (V=0) 2 0.134890D+01 0.129980 0.299291 Vib (V=0) 3 0.123996D+01 0.093409 0.215083 Vib (V=0) 4 0.115241D+01 0.061607 0.141856 Vib (V=0) 5 0.110897D+01 0.044921 0.103434 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.178354D+08 7.251282 16.696693 Rotational 0.459517D+05 4.662301 10.735346 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006016 0.000015093 0.000005868 2 6 -0.000043518 -0.000030158 0.000030772 3 6 -0.000003528 0.000015093 -0.000007628 4 1 0.000001706 -0.000006466 -0.000000835 5 1 0.000019191 -0.000013826 -0.000000507 6 1 0.000004309 0.000000653 0.000002354 7 8 0.000000608 0.000003502 -0.000000430 8 1 0.000007768 0.000035747 -0.000005492 9 1 0.000001356 -0.000006466 -0.000001330 10 1 -0.000000783 0.000000653 -0.000004847 11 1 0.000006875 -0.000013826 -0.000017924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043518 RMS 0.000014551 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036060 RMS 0.000009597 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 --- 0.00286 0.00352 0.04190 0.04375 0.04561 Eigenvalues --- 0.04566 0.05272 0.06514 0.07991 0.10011 Eigenvalues --- 0.11315 0.11549 0.12015 0.13248 0.14145 Eigenvalues --- 0.16418 0.19071 0.19937 0.20442 0.26999 Eigenvalues --- 0.31169 0.31603 0.32254 0.32606 0.33268 Eigenvalues --- 0.33649 0.51572 Angle between quadratic step and forces= 72.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025830 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.35D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97549 0.00002 0.00000 0.00011 0.00011 2.97560 R2 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 R3 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R4 2.09170 0.00002 0.00000 0.00007 0.00007 2.09177 R5 2.97549 0.00002 0.00000 0.00011 0.00011 2.97560 R6 2.48946 0.00000 0.00000 0.00000 0.00000 2.48947 R7 2.18850 -0.00004 0.00000 -0.00023 -0.00023 2.18826 R8 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 R9 2.09170 0.00002 0.00000 0.00007 0.00007 2.09177 R10 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A1 1.89426 0.00000 0.00000 0.00003 0.00003 1.89430 A2 1.90540 0.00000 0.00000 -0.00002 -0.00002 1.90537 A3 2.00374 0.00001 0.00000 0.00013 0.00013 2.00387 A4 1.87053 0.00000 0.00000 -0.00001 -0.00001 1.87051 A5 1.89135 -0.00001 0.00000 -0.00010 -0.00010 1.89125 A6 1.89417 -0.00001 0.00000 -0.00003 -0.00003 1.89414 A7 1.87510 -0.00002 0.00000 -0.00011 -0.00011 1.87499 A8 1.97696 0.00001 0.00000 0.00000 0.00000 1.97696 A9 1.79338 0.00001 0.00000 0.00007 0.00007 1.79345 A10 1.97696 0.00001 0.00000 0.00000 0.00000 1.97696 A11 1.79338 0.00001 0.00000 0.00007 0.00007 1.79345 A12 2.02826 0.00000 0.00000 -0.00002 -0.00002 2.02824 A13 1.89426 0.00000 0.00000 0.00003 0.00003 1.89430 A14 2.00374 0.00001 0.00000 0.00013 0.00013 2.00387 A15 1.90540 0.00000 0.00000 -0.00002 -0.00002 1.90537 A16 1.89135 -0.00001 0.00000 -0.00010 -0.00010 1.89125 A17 1.87053 0.00000 0.00000 -0.00001 -0.00001 1.87051 A18 1.89417 -0.00001 0.00000 -0.00003 -0.00003 1.89414 D1 3.11018 0.00000 0.00000 -0.00040 -0.00040 3.10978 D2 -0.97626 0.00000 0.00000 -0.00049 -0.00049 -0.97675 D3 1.22596 0.00000 0.00000 -0.00047 -0.00047 1.22549 D4 -1.13963 0.00000 0.00000 -0.00041 -0.00041 -1.14004 D5 1.05710 0.00000 0.00000 -0.00049 -0.00049 1.05661 D6 -3.02386 0.00000 0.00000 -0.00048 -0.00048 -3.02433 D7 0.99131 0.00000 0.00000 -0.00038 -0.00038 0.99093 D8 -3.09514 0.00000 0.00000 -0.00047 -0.00047 -3.09560 D9 -0.89291 0.00000 0.00000 -0.00045 -0.00045 -0.89336 D10 -3.11018 0.00000 0.00000 0.00040 0.00040 -3.10978 D11 -0.99131 0.00000 0.00000 0.00038 0.00038 -0.99093 D12 1.13963 0.00000 0.00000 0.00041 0.00041 1.14004 D13 0.97626 0.00000 0.00000 0.00049 0.00049 0.97675 D14 3.09514 0.00000 0.00000 0.00047 0.00047 3.09560 D15 -1.05710 0.00000 0.00000 0.00049 0.00049 -1.05661 D16 -1.22596 0.00000 0.00000 0.00047 0.00047 -1.22549 D17 0.89291 0.00000 0.00000 0.00045 0.00045 0.89336 D18 3.02386 0.00000 0.00000 0.00048 0.00048 3.02433 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000739 0.001800 YES RMS Displacement 0.000258 0.001200 YES Predicted change in Energy=-1.893003D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5746 -DE/DX = 0.0 ! ! R2 R(1,9) 1.0991 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1018 -DE/DX = 0.0 ! ! R4 R(1,11) 1.1069 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5746 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3174 -DE/DX = 0.0 ! ! R7 R(2,8) 1.1581 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0991 -DE/DX = 0.0 ! ! R9 R(3,5) 1.1069 -DE/DX = 0.0 ! ! R10 R(3,6) 1.1018 -DE/DX = 0.0 ! ! A1 A(2,1,9) 108.5333 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.1711 -DE/DX = 0.0 ! ! A3 A(2,1,11) 114.8058 -DE/DX = 0.0 ! ! A4 A(9,1,10) 107.1733 -DE/DX = 0.0 ! ! A5 A(9,1,11) 108.3663 -DE/DX = 0.0 ! ! A6 A(10,1,11) 108.528 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.4352 -DE/DX = 0.0 ! ! A8 A(1,2,7) 113.2716 -DE/DX = 0.0 ! ! A9 A(1,2,8) 102.7533 -DE/DX = 0.0 ! ! A10 A(3,2,7) 113.2716 -DE/DX = 0.0 ! ! A11 A(3,2,8) 102.7533 -DE/DX = 0.0 ! ! A12 A(7,2,8) 116.2109 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.5333 -DE/DX = 0.0 ! ! A14 A(2,3,5) 114.8058 -DE/DX = 0.0 ! ! A15 A(2,3,6) 109.1711 -DE/DX = 0.0 ! ! A16 A(4,3,5) 108.3663 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.1733 -DE/DX = 0.0 ! ! A18 A(5,3,6) 108.528 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 178.2004 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -55.9358 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 70.2424 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -65.2962 -DE/DX = 0.0 ! ! D5 D(10,1,2,7) 60.5676 -DE/DX = 0.0 ! ! D6 D(10,1,2,8) -173.2542 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) 56.7978 -DE/DX = 0.0 ! ! D8 D(11,1,2,7) -177.3384 -DE/DX = 0.0 ! ! D9 D(11,1,2,8) -51.1602 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -178.2004 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -56.7978 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 65.2962 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 55.9358 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) 177.3384 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) -60.5676 -DE/DX = 0.0 ! ! D16 D(8,2,3,4) -70.2424 -DE/DX = 0.0 ! ! D17 D(8,2,3,5) 51.1602 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 3 minutes 6.7 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 22 07:23:43 2019.