Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/265369/Gau-8745.inp" -scrdir="/scratch/webmo-13362/265369/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 8746. 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 18-Jun-2018 ****************************************** -------------------------------------------- #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; ------- C3H7O2N ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 N 3 B3 2 A2 1 D1 0 O 4 B4 3 A3 2 D2 0 O 4 B5 3 A4 2 D3 0 H 3 B6 2 A5 1 D4 0 H 3 B7 2 A6 1 D5 0 H 2 B8 1 A7 3 D6 0 H 2 B9 1 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.54 B2 1.54 B3 1.52 B4 1.258 B5 1.48 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.09 A1 109.47122 A2 109.47122 A3 120. A4 120. A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 D1 180. D2 0. D3 180. D4 -60. D5 60. D6 120. D7 -120. D8 180. D9 -60. D10 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(1,11) 1.09 estimate D2E/DX2 ! ! R3 R(1,12) 1.09 estimate D2E/DX2 ! ! R4 R(1,13) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,9) 1.09 estimate D2E/DX2 ! ! R7 R(2,10) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.52 estimate D2E/DX2 ! ! R9 R(3,7) 1.09 estimate D2E/DX2 ! ! R10 R(3,8) 1.09 estimate D2E/DX2 ! ! R11 R(4,5) 1.258 estimate D2E/DX2 ! ! R12 R(4,6) 1.48 estimate D2E/DX2 ! ! A1 A(2,1,11) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A4 A(11,1,12) 109.4712 estimate D2E/DX2 ! ! A5 A(11,1,13) 109.4712 estimate D2E/DX2 ! ! A6 A(12,1,13) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,9) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,10) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,9) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,10) 109.4712 estimate D2E/DX2 ! ! A12 A(9,2,10) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,7) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,8) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,7) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,8) 109.4712 estimate D2E/DX2 ! ! A18 A(7,3,8) 109.4712 estimate D2E/DX2 ! ! A19 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A20 A(3,4,6) 120.0 estimate D2E/DX2 ! ! A21 A(5,4,6) 120.0 estimate D2E/DX2 ! ! D1 D(11,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(11,1,2,9) -60.0 estimate D2E/DX2 ! ! D3 D(11,1,2,10) 60.0 estimate D2E/DX2 ! ! D4 D(12,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(12,1,2,9) 60.0 estimate D2E/DX2 ! ! D6 D(12,1,2,10) 180.0 estimate D2E/DX2 ! ! D7 D(13,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(13,1,2,9) 180.0 estimate D2E/DX2 ! ! D9 D(13,1,2,10) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,7) -60.0 estimate D2E/DX2 ! ! D12 D(1,2,3,8) 60.0 estimate D2E/DX2 ! ! D13 D(9,2,3,4) 60.0 estimate D2E/DX2 ! ! D14 D(9,2,3,7) 180.0 estimate D2E/DX2 ! ! D15 D(9,2,3,8) -60.0 estimate D2E/DX2 ! ! D16 D(10,2,3,4) -60.0 estimate D2E/DX2 ! ! D17 D(10,2,3,7) 60.0 estimate D2E/DX2 ! ! D18 D(10,2,3,8) 180.0 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D20 D(2,3,4,6) 180.0 estimate D2E/DX2 ! ! D21 D(7,3,4,5) -120.0 estimate D2E/DX2 ! ! D22 D(7,3,4,6) 60.0 estimate D2E/DX2 ! ! D23 D(8,3,4,5) 120.0 estimate D2E/DX2 ! ! D24 D(8,3,4,6) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 67 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 7 0 1.451926 0.000000 3.573333 5 8 0 0.362466 0.000000 4.202333 6 8 0 2.733644 0.000000 4.313333 7 1 0 1.965757 -0.889981 1.690000 8 1 0 1.965757 0.889981 1.690000 9 1 0 -0.513831 0.889981 1.903333 10 1 0 -0.513831 -0.889981 1.903333 11 1 0 -1.027662 0.000000 -0.363333 12 1 0 0.513831 0.889981 -0.363333 13 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 N 3.857046 2.498506 1.520000 0.000000 5 O 4.217936 2.686894 2.409382 1.258000 0.000000 6 O 5.106628 3.894122 2.598153 1.480000 2.373774 7 H 2.740870 2.163046 1.090000 2.145468 3.110374 8 H 2.740870 2.163046 1.090000 2.145468 3.110374 9 H 2.163046 1.090000 2.163046 2.728583 2.616365 10 H 2.163046 1.090000 2.163046 2.728583 2.616365 11 H 1.090000 2.163046 3.462461 4.652494 4.772606 12 H 1.090000 2.163046 2.740870 4.143601 4.654062 13 H 1.090000 2.163046 2.740870 4.143601 4.654062 6 7 8 9 10 6 O 0.000000 7 H 2.874647 0.000000 8 H 2.874647 1.779963 0.000000 9 H 4.140804 3.059760 2.488748 0.000000 10 H 4.140804 2.488748 3.059760 1.779963 0.000000 11 H 6.001552 3.737486 3.737486 2.488748 2.488748 12 H 5.252699 3.080996 2.514809 2.488748 3.059760 13 H 5.252699 2.514809 3.080996 3.059760 2.488748 11 12 13 11 H 0.000000 12 H 1.779963 0.000000 13 H 1.779963 1.779963 0.000000 Stoichiometry C3H7NO2 Framework group CS[SG(C3HNO2),X(H6)] Deg. of freedom 20 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 0.969745 2.516569 0.000000 2 6 0 0.969745 0.976569 0.000000 3 6 0 -0.482181 0.463236 0.000000 4 7 0 -0.482181 -1.056764 0.000000 5 8 0 0.607279 -1.685764 0.000000 6 8 0 -1.763898 -1.796764 0.000000 7 1 0 -0.996012 0.826569 0.889981 8 1 0 -0.996012 0.826569 -0.889981 9 1 0 1.483576 0.613236 -0.889981 10 1 0 1.483576 0.613236 0.889981 11 1 0 1.997407 2.879903 0.000000 12 1 0 0.455914 2.879903 -0.889981 13 1 0 0.455914 2.879903 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9545332 1.8269493 1.5623013 Standard basis: 6-31G(d) (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 74 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 235.1109766443 Hartrees. NAtoms= 13 NActive= 13 NUniq= 10 SFac= 1.69D+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= 104 RedAO= T EigKep= 5.14D-03 NBF= 74 30 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 74 30 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') (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") (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=22689124. 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 2 forward-backward iterations EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -323.589581441 A.U. after 17 cycles NFock= 17 Conv=0.31D-08 -V/T= 2.0108 ********************************************************************** 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') (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") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.21862 -19.17218 -14.56142 -10.26801 -10.21347 Alpha occ. eigenvalues -- -10.20023 -1.16321 -0.94856 -0.84428 -0.76317 Alpha occ. eigenvalues -- -0.65629 -0.60912 -0.53002 -0.52873 -0.49566 Alpha occ. eigenvalues -- -0.46736 -0.44152 -0.41772 -0.38533 -0.37532 Alpha occ. eigenvalues -- -0.37025 -0.30957 -0.28399 -0.26937 Alpha virt. eigenvalues -- -0.10995 0.04030 0.06724 0.11252 0.11483 Alpha virt. eigenvalues -- 0.13865 0.14895 0.15915 0.16942 0.17180 Alpha virt. eigenvalues -- 0.20254 0.22722 0.29342 0.47314 0.50156 Alpha virt. eigenvalues -- 0.51025 0.52178 0.54981 0.60530 0.62098 Alpha virt. eigenvalues -- 0.64188 0.68445 0.71802 0.78085 0.80809 Alpha virt. eigenvalues -- 0.82245 0.84423 0.84905 0.86270 0.88063 Alpha virt. eigenvalues -- 0.89807 0.91675 0.94994 0.95598 0.96195 Alpha virt. eigenvalues -- 1.00209 1.04897 1.06570 1.09533 1.13547 Alpha virt. eigenvalues -- 1.31186 1.33744 1.37916 1.39636 1.42982 Alpha virt. eigenvalues -- 1.52169 1.61443 1.71748 1.73587 1.73899 Alpha virt. eigenvalues -- 1.81962 1.82785 1.84215 1.87692 1.89450 Alpha virt. eigenvalues -- 1.92021 1.92208 1.98739 2.02058 2.02870 Alpha virt. eigenvalues -- 2.14541 2.15333 2.27408 2.28788 2.30472 Alpha virt. eigenvalues -- 2.38680 2.39158 2.50776 2.51442 2.56202 Alpha virt. eigenvalues -- 2.68642 2.80736 2.83750 2.97230 3.47558 Alpha virt. eigenvalues -- 3.69846 3.80123 4.14267 4.27774 4.46736 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.089643 0.338545 -0.039094 0.002702 0.000856 -0.000016 2 C 0.338545 5.030605 0.331308 -0.035610 0.008479 0.002465 3 C -0.039094 0.331308 5.125193 0.192945 -0.069216 -0.038623 4 N 0.002702 -0.035610 0.192945 6.103325 0.263367 0.220688 5 O 0.000856 0.008479 -0.069216 0.263367 8.130922 -0.057229 6 O -0.000016 0.002465 -0.038623 0.220688 -0.057229 8.233935 7 H -0.000986 -0.035223 0.365447 -0.022901 0.001143 0.001097 8 H -0.000986 -0.035223 0.365447 -0.022901 0.001143 0.001097 9 H -0.035555 0.383180 -0.036401 -0.002479 0.003359 0.000019 10 H -0.035555 0.383180 -0.036401 -0.002479 0.003359 0.000019 11 H 0.379962 -0.028039 0.003765 -0.000073 0.000005 0.000000 12 H 0.377606 -0.035210 -0.005584 -0.000004 -0.000008 -0.000001 13 H 0.377606 -0.035210 -0.005584 -0.000004 -0.000008 -0.000001 7 8 9 10 11 12 1 C -0.000986 -0.000986 -0.035555 -0.035555 0.379962 0.377606 2 C -0.035223 -0.035223 0.383180 0.383180 -0.028039 -0.035210 3 C 0.365447 0.365447 -0.036401 -0.036401 0.003765 -0.005584 4 N -0.022901 -0.022901 -0.002479 -0.002479 -0.000073 -0.000004 5 O 0.001143 0.001143 0.003359 0.003359 0.000005 -0.000008 6 O 0.001097 0.001097 0.000019 0.000019 0.000000 -0.000001 7 H 0.507242 -0.027461 0.004770 -0.004879 -0.000089 -0.000461 8 H -0.027461 0.507242 -0.004879 0.004770 -0.000089 0.005007 9 H 0.004770 -0.004879 0.549412 -0.030390 -0.002885 -0.004198 10 H -0.004879 0.004770 -0.030390 0.549412 -0.002885 0.004896 11 H -0.000089 -0.000089 -0.002885 -0.002885 0.538784 -0.027178 12 H -0.000461 0.005007 -0.004198 0.004896 -0.027178 0.563693 13 H 0.005007 -0.000461 0.004896 -0.004198 -0.027178 -0.030858 13 1 C 0.377606 2 C -0.035210 3 C -0.005584 4 N -0.000004 5 O -0.000008 6 O -0.000001 7 H 0.005007 8 H -0.000461 9 H 0.004896 10 H -0.004198 11 H -0.027178 12 H -0.030858 13 H 0.563693 Mulliken charges: 1 1 C -0.454729 2 C -0.273248 3 C -0.153202 4 N 0.303425 5 O -0.286172 6 O -0.363451 7 H 0.207292 8 H 0.207292 9 H 0.171150 10 H 0.171150 11 H 0.165899 12 H 0.152297 13 H 0.152297 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015765 2 C 0.069053 3 C 0.261381 4 N 0.303425 5 O -0.286172 6 O -0.363451 Electronic spatial extent (au): = 750.3281 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2965 Y= 4.3785 Z= 0.0000 Tot= 4.5664 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5795 YY= -41.7246 ZZ= -34.1365 XY= -2.9417 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0993 YY= -3.2444 ZZ= 4.3437 XY= -2.9417 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.4254 YYY= 0.3816 ZZZ= 0.0000 XYY= 4.9413 XXY= 5.9248 XXZ= 0.0000 XZZ= -1.9210 YZZ= -3.7216 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -271.6621 YYYY= -646.2592 ZZZZ= -49.4470 XXXY= -117.5186 XXXZ= 0.0000 YYYX= -120.3713 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -153.6861 XXZZ= -50.7264 YYZZ= -107.5241 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -38.7628 N-N= 2.351109766443D+02 E-N=-1.225711014221D+03 KE= 3.201367911611D+02 Symmetry A' KE= 3.055464333854D+02 Symmetry A" KE= 1.459035777572D+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 0.000790757 0.000000000 0.013312433 2 6 0.008849375 0.000000000 -0.007850948 3 6 -0.021182536 0.000000000 0.006018553 4 7 0.062135109 0.000000000 0.099436244 5 8 0.055534764 0.000000000 -0.037584728 6 8 -0.114554793 0.000000000 -0.079946280 7 1 0.006796366 -0.001231496 0.007318541 8 1 0.006796366 0.001231496 0.007318541 9 1 -0.002784484 -0.000356153 0.003485839 10 1 -0.002784484 0.000356153 0.003485839 11 1 -0.001069727 0.000000000 -0.003498585 12 1 0.000736644 0.001898937 -0.005747724 13 1 0.000736644 -0.001898937 -0.005747724 ------------------------------------------------------------------- Cartesian Forces: Max 0.114554793 RMS 0.031579099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.139175956 RMS 0.021161683 Search for a local minimum. Step number 1 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00237 0.00237 0.03840 Eigenvalues --- 0.04354 0.04896 0.05409 0.05720 0.05720 Eigenvalues --- 0.07655 0.08667 0.11701 0.12375 0.16000 Eigenvalues --- 0.16000 0.16000 0.21948 0.21983 0.25000 Eigenvalues --- 0.25000 0.28519 0.28519 0.30367 0.34570 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.80350 RFO step: Lambda=-5.96806396D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.783 Iteration 1 RMS(Cart)= 0.04622229 RMS(Int)= 0.01012846 Iteration 2 RMS(Cart)= 0.00952489 RMS(Int)= 0.00042447 Iteration 3 RMS(Cart)= 0.00002991 RMS(Int)= 0.00042405 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042405 ClnCor: largest displacement from symmetrization is 4.07D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00167 0.00000 0.00380 0.00380 2.91398 R2 2.05980 0.00218 0.00000 0.00419 0.00419 2.06399 R3 2.05980 0.00381 0.00000 0.00732 0.00732 2.06712 R4 2.05980 0.00381 0.00000 0.00732 0.00732 2.06712 R5 2.91018 -0.00335 0.00000 -0.00760 -0.00760 2.90258 R6 2.05980 0.00218 0.00000 0.00420 0.00420 2.06400 R7 2.05980 0.00218 0.00000 0.00420 0.00420 2.06400 R8 2.87238 -0.01810 0.00000 -0.03904 -0.03904 2.83335 R9 2.05980 0.00177 0.00000 0.00340 0.00340 2.06320 R10 2.05980 0.00177 0.00000 0.00340 0.00340 2.06320 R11 2.37728 -0.06689 0.00000 -0.06072 -0.06072 2.31656 R12 2.79679 -0.13918 0.00000 -0.26898 -0.26898 2.52782 A1 1.91063 0.00201 0.00000 0.00636 0.00630 1.91693 A2 1.91063 0.00540 0.00000 0.01965 0.01949 1.93012 A3 1.91063 0.00540 0.00000 0.01965 0.01949 1.93012 A4 1.91063 -0.00403 0.00000 -0.01519 -0.01525 1.89539 A5 1.91063 -0.00403 0.00000 -0.01519 -0.01525 1.89539 A6 1.91063 -0.00474 0.00000 -0.01528 -0.01553 1.89511 A7 1.91063 0.00070 0.00000 0.00461 0.00459 1.91522 A8 1.91063 0.00100 0.00000 0.00632 0.00632 1.91695 A9 1.91063 0.00100 0.00000 0.00632 0.00632 1.91695 A10 1.91063 -0.00039 0.00000 -0.00168 -0.00172 1.90892 A11 1.91063 -0.00039 0.00000 -0.00168 -0.00172 1.90892 A12 1.91063 -0.00191 0.00000 -0.01388 -0.01390 1.89673 A13 1.91063 0.01404 0.00000 0.04124 0.04136 1.95199 A14 1.91063 0.00271 0.00000 0.02487 0.02526 1.93589 A15 1.91063 0.00271 0.00000 0.02487 0.02526 1.93589 A16 1.91063 -0.01003 0.00000 -0.04272 -0.04365 1.86698 A17 1.91063 -0.01003 0.00000 -0.04272 -0.04365 1.86698 A18 1.91063 0.00060 0.00000 -0.00555 -0.00740 1.90324 A19 2.09440 0.00359 0.00000 0.00908 0.00908 2.10347 A20 2.09440 -0.01853 0.00000 -0.04688 -0.04688 2.04751 A21 2.09440 0.01494 0.00000 0.03780 0.03780 2.13220 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00056 0.00000 0.00463 0.00464 -1.04255 D3 1.04720 -0.00056 0.00000 -0.00463 -0.00464 1.04255 D4 -1.04720 -0.00040 0.00000 -0.00268 -0.00273 -1.04993 D5 1.04720 0.00016 0.00000 0.00195 0.00191 1.04911 D6 3.14159 -0.00096 0.00000 -0.00731 -0.00737 3.13422 D7 1.04720 0.00040 0.00000 0.00268 0.00273 1.04993 D8 3.14159 0.00096 0.00000 0.00731 0.00737 -3.13422 D9 -1.04720 -0.00016 0.00000 -0.00195 -0.00191 -1.04911 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04720 -0.00203 0.00000 -0.01183 -0.01170 -1.05890 D12 1.04720 0.00203 0.00000 0.01183 0.01170 1.05890 D13 1.04720 -0.00141 0.00000 -0.00953 -0.00952 1.03768 D14 3.14159 -0.00344 0.00000 -0.02136 -0.02122 3.12037 D15 -1.04720 0.00062 0.00000 0.00230 0.00218 -1.04501 D16 -1.04720 0.00141 0.00000 0.00953 0.00952 -1.03768 D17 1.04720 -0.00062 0.00000 -0.00230 -0.00218 1.04501 D18 3.14159 0.00344 0.00000 0.02136 0.02122 -3.12037 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -2.09440 -0.00578 0.00000 -0.02955 -0.02849 -2.12289 D22 1.04720 -0.00578 0.00000 -0.02955 -0.02849 1.01871 D23 2.09440 0.00578 0.00000 0.02955 0.02849 2.12289 D24 -1.04720 0.00578 0.00000 0.02955 0.02849 -1.01871 Item Value Threshold Converged? Maximum Force 0.139176 0.000450 NO RMS Force 0.021162 0.000300 NO Maximum Displacement 0.278784 0.001800 NO RMS Displacement 0.050912 0.001200 NO Predicted change in Energy=-3.125235D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011196 0.000000 0.001672 2 6 0 -0.009186 0.000000 1.543547 3 6 0 1.429602 0.000000 2.081240 4 7 0 1.464916 0.000000 3.580167 5 8 0 0.423845 0.000000 4.227416 6 8 0 2.667566 0.000000 4.165807 7 1 0 1.969627 -0.889114 1.749761 8 1 0 1.969627 0.889114 1.749761 9 1 0 -0.531882 0.887390 1.907243 10 1 0 -0.531882 -0.887390 1.907243 11 1 0 -1.011252 0.000000 -0.382430 12 1 0 0.525818 0.888214 -0.376214 13 1 0 0.525818 -0.888214 -0.376214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542010 0.000000 3 C 2.517236 1.535977 0.000000 4 N 3.862503 2.514120 1.499343 0.000000 5 O 4.245844 2.718579 2.370151 1.225871 0.000000 6 O 4.939264 3.747166 2.424454 1.337663 2.244566 7 H 2.771604 2.179162 1.091801 2.096579 3.052660 8 H 2.771604 2.179162 1.091801 2.096579 3.052660 9 H 2.171082 1.092221 2.159897 2.751970 2.661593 10 H 2.171082 1.092221 2.159897 2.751970 2.661593 11 H 1.092216 2.171065 3.468060 4.672642 4.828062 12 H 1.093873 2.181888 2.764929 4.162185 4.689641 13 H 1.093873 2.181888 2.764929 4.162185 4.689641 6 7 8 9 10 6 O 0.000000 7 H 2.667381 0.000000 8 H 2.667381 1.778229 0.000000 9 H 4.015600 3.072184 2.506462 0.000000 10 H 4.015600 2.506462 3.072184 1.774779 0.000000 11 H 5.849801 3.771260 3.771260 2.501971 2.501971 12 H 5.099605 3.124620 2.569894 2.516527 3.079883 13 H 5.099605 2.569894 3.124620 3.079883 2.516527 11 12 13 11 H 0.000000 12 H 1.775261 0.000000 13 H 1.775261 1.776429 0.000000 Stoichiometry C3H7NO2 Framework group CS[SG(C3HNO2),X(H6)] Deg. of freedom 20 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 2.491768 0.982031 0.000000 2 6 0 1.367898 -0.073767 0.000000 3 6 0 0.000000 0.624859 0.000000 4 7 0 -1.129777 -0.360856 0.000000 5 8 0 -0.904611 -1.565870 0.000000 6 8 0 -2.373659 0.131179 0.000000 7 1 0 -0.119943 1.247048 0.889114 8 1 0 -0.119943 1.247048 -0.889114 9 1 0 1.452374 -0.704917 -0.887390 10 1 0 1.452374 -0.704917 0.887390 11 1 0 3.465315 0.486915 0.000000 12 1 0 2.423212 1.616802 -0.888214 13 1 0 2.423212 1.616802 0.888214 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2800056 1.8924800 1.6199962 Standard basis: 6-31G(d) (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 74 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 240.1735991086 Hartrees. NAtoms= 13 NActive= 13 NUniq= 10 SFac= 1.69D+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= 104 RedAO= T EigKep= 4.86D-03 NBF= 74 30 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 74 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/265369/Gau-8746.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.913110 0.000000 0.000000 0.407713 Ang= 48.12 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (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") (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=22689124. 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) = -323.628919375 A.U. after 14 cycles NFock= 14 Conv=0.61D-08 -V/T= 2.0099 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 -0.000149519 0.000000000 0.008718158 2 6 0.008724135 0.000000000 -0.006363877 3 6 -0.013619857 0.000000000 -0.002732117 4 7 0.073886445 0.000000000 0.059818692 5 8 0.008316902 0.000000000 -0.012946774 6 8 -0.080545212 0.000000000 -0.049687062 7 1 0.003737392 0.000187198 0.003041844 8 1 0.003737392 -0.000187198 0.003041844 9 1 -0.001925883 -0.000650668 0.002041434 10 1 -0.001925883 0.000650668 0.002041434 11 1 -0.000459760 0.000000000 -0.001966082 12 1 0.000111924 0.000613897 -0.002503747 13 1 0.000111924 -0.000613897 -0.002503747 ------------------------------------------------------------------- Cartesian Forces: Max 0.080545212 RMS 0.021895273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094171326 RMS 0.012936166 Search for a local minimum. Step number 2 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.93D-02 DEPred=-3.13D-02 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 5.0454D-01 9.2452D-01 Trust test= 1.26D+00 RLast= 3.08D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00237 0.00237 0.03781 Eigenvalues --- 0.04086 0.04860 0.05165 0.05518 0.05602 Eigenvalues --- 0.07729 0.09361 0.11757 0.12648 0.15804 Eigenvalues --- 0.16000 0.16020 0.16814 0.21938 0.22239 Eigenvalues --- 0.25205 0.25631 0.28524 0.28619 0.31192 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34848 0.88517 RFO step: Lambda=-6.14593373D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.74280. Iteration 1 RMS(Cart)= 0.02837988 RMS(Int)= 0.01269322 Iteration 2 RMS(Cart)= 0.01179668 RMS(Int)= 0.00037226 Iteration 3 RMS(Cart)= 0.00001578 RMS(Int)= 0.00037210 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037210 ClnCor: largest displacement from symmetrization is 2.88D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91398 -0.00174 0.00282 -0.01617 -0.01335 2.90063 R2 2.06399 0.00112 0.00311 -0.00027 0.00284 2.06683 R3 2.06712 0.00142 0.00544 -0.00313 0.00231 2.06943 R4 2.06712 0.00142 0.00544 -0.00313 0.00231 2.06943 R5 2.90258 -0.00402 -0.00565 -0.01258 -0.01823 2.88435 R6 2.06400 0.00107 0.00312 -0.00052 0.00260 2.06660 R7 2.06400 0.00107 0.00312 -0.00052 0.00260 2.06660 R8 2.83335 -0.00277 -0.02900 0.04166 0.01266 2.84601 R9 2.06320 0.00077 0.00253 -0.00090 0.00163 2.06483 R10 2.06320 0.00077 0.00253 -0.00090 0.00163 2.06483 R11 2.31656 -0.01390 -0.04510 0.03337 -0.01173 2.30483 R12 2.52782 -0.09417 -0.19980 -0.09393 -0.29373 2.23409 A1 1.91693 0.00139 0.00468 0.00380 0.00844 1.92537 A2 1.93012 0.00229 0.01448 -0.01688 -0.00253 1.92760 A3 1.93012 0.00229 0.01448 -0.01688 -0.00253 1.92760 A4 1.89539 -0.00202 -0.01133 0.01236 0.00099 1.89638 A5 1.89539 -0.00202 -0.01133 0.01236 0.00099 1.89638 A6 1.89511 -0.00212 -0.01153 0.00628 -0.00546 1.88965 A7 1.91522 0.00145 0.00341 0.00155 0.00495 1.92017 A8 1.91695 0.00026 0.00469 -0.01183 -0.00713 1.90982 A9 1.91695 0.00026 0.00469 -0.01183 -0.00713 1.90982 A10 1.90892 -0.00041 -0.00128 0.00084 -0.00045 1.90846 A11 1.90892 -0.00041 -0.00128 0.00084 -0.00045 1.90846 A12 1.89673 -0.00119 -0.01033 0.02066 0.01030 1.90703 A13 1.95199 0.00571 0.03072 -0.02307 0.00788 1.95988 A14 1.93589 0.00183 0.01876 -0.03951 -0.02067 1.91522 A15 1.93589 0.00183 0.01876 -0.03951 -0.02067 1.91522 A16 1.86698 -0.00456 -0.03242 0.05256 0.01947 1.88645 A17 1.86698 -0.00456 -0.03242 0.05256 0.01947 1.88645 A18 1.90324 -0.00078 -0.00549 0.00368 -0.00384 1.89940 A19 2.10347 -0.00228 0.00674 -0.03012 -0.02337 2.08010 A20 2.04751 -0.01075 -0.03483 0.00241 -0.03241 2.01510 A21 2.13220 0.01303 0.02808 0.02770 0.05579 2.18799 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04255 0.00057 0.00345 -0.00539 -0.00194 -1.04449 D3 1.04255 -0.00057 -0.00345 0.00539 0.00194 1.04449 D4 -1.04993 -0.00017 -0.00203 0.00712 0.00505 -1.04488 D5 1.04911 0.00040 0.00142 0.00173 0.00311 1.05222 D6 3.13422 -0.00074 -0.00548 0.01251 0.00699 3.14121 D7 1.04993 0.00017 0.00203 -0.00712 -0.00505 1.04488 D8 -3.13422 0.00074 0.00548 -0.01251 -0.00699 -3.14121 D9 -1.04911 -0.00040 -0.00142 -0.00173 -0.00311 -1.05222 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.05890 -0.00075 -0.00869 0.02455 0.01577 -1.04313 D12 1.05890 0.00075 0.00869 -0.02455 -0.01577 1.04313 D13 1.03768 -0.00097 -0.00707 0.01306 0.00600 1.04368 D14 3.12037 -0.00172 -0.01577 0.03761 0.02177 -3.14105 D15 -1.04501 -0.00022 0.00162 -0.01148 -0.00977 -1.05479 D16 -1.03768 0.00097 0.00707 -0.01306 -0.00600 -1.04368 D17 1.04501 0.00022 -0.00162 0.01148 0.00977 1.05479 D18 -3.12037 0.00172 0.01577 -0.03761 -0.02177 3.14105 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -2.12289 -0.00271 -0.02116 0.02817 0.00783 -2.11506 D22 1.01871 -0.00271 -0.02116 0.02817 0.00783 1.02653 D23 2.12289 0.00271 0.02116 -0.02817 -0.00783 2.11506 D24 -1.01871 0.00271 0.02116 -0.02817 -0.00783 -1.02653 Item Value Threshold Converged? Maximum Force 0.094171 0.000450 NO RMS Force 0.012936 0.000300 NO Maximum Displacement 0.196571 0.001800 NO RMS Displacement 0.038582 0.001200 NO Predicted change in Energy=-2.070265D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019289 0.000000 0.020938 2 6 0 0.005443 0.000000 1.555823 3 6 0 1.434795 0.000000 2.091212 4 7 0 1.481009 0.000000 3.596545 5 8 0 0.434888 0.000000 4.223610 6 8 0 2.563545 0.000000 4.071708 7 1 0 1.961950 -0.888597 1.735666 8 1 0 1.961950 0.888597 1.735666 9 1 0 -0.515903 0.891778 1.914825 10 1 0 -0.515903 -0.891778 1.914825 11 1 0 -1.002925 0.000000 -0.368028 12 1 0 0.537838 0.887458 -0.356895 13 1 0 0.537838 -0.887458 -0.356895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534947 0.000000 3 C 2.507926 1.526332 0.000000 4 N 3.862847 2.518301 1.506043 0.000000 5 O 4.223171 2.702131 2.355194 1.219663 0.000000 6 O 4.783511 3.587975 2.279570 1.182229 2.134070 7 H 2.739312 2.156355 1.092662 2.117494 3.051457 8 H 2.739312 2.156355 1.092662 2.117494 3.051457 9 H 2.160672 1.093596 2.152116 2.758823 2.651369 10 H 2.160672 1.093596 2.152116 2.758823 2.651369 11 H 1.093717 2.172098 3.462708 4.678437 4.811492 12 H 1.095094 2.174744 2.754149 4.160149 4.666819 13 H 1.095094 2.174744 2.754149 4.160149 4.666819 6 7 8 9 10 6 O 0.000000 7 H 2.570722 0.000000 8 H 2.570722 1.777195 0.000000 9 H 3.863989 3.056401 2.484324 0.000000 10 H 3.863989 2.484324 3.056401 1.783555 0.000000 11 H 5.694820 3.742408 3.742408 2.498775 2.498775 12 H 4.950110 3.092131 2.531187 2.504216 3.071930 13 H 4.950110 2.531187 3.092131 3.071930 2.504216 11 12 13 11 H 0.000000 12 H 1.778104 0.000000 13 H 1.778104 1.774915 0.000000 Stoichiometry C3H7NO2 Framework group CS[SG(C3HNO2),X(H6)] Deg. of freedom 20 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 2.494089 0.886485 0.000000 2 6 0 1.333890 -0.118502 0.000000 3 6 0 0.000000 0.623405 0.000000 4 7 0 -1.176601 -0.316687 0.000000 5 8 0 -0.976482 -1.519821 0.000000 6 8 0 -2.239915 0.200060 0.000000 7 1 0 -0.070709 1.255311 0.888597 8 1 0 -0.070709 1.255311 -0.888597 9 1 0 1.398203 -0.748223 -0.891778 10 1 0 1.398203 -0.748223 0.891778 11 1 0 3.452662 0.359841 0.000000 12 1 0 2.445932 1.526275 -0.887458 13 1 0 2.445932 1.526275 0.887458 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6260985 1.9679566 1.6860535 Standard basis: 6-31G(d) (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 74 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 245.7177855534 Hartrees. NAtoms= 13 NActive= 13 NUniq= 10 SFac= 1.69D+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= 104 RedAO= T EigKep= 4.67D-03 NBF= 74 30 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 74 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/265369/Gau-8746.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 0.000000 0.000000 0.018152 Ang= 2.08 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (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") (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=22689124. 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) = -323.636930812 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0084 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 0.000779242 0.000000000 0.004429658 2 6 0.003094027 0.000000000 -0.005533090 3 6 -0.020090469 0.000000000 -0.013076014 4 7 -0.038967248 0.000000000 -0.030169283 5 8 -0.016864125 0.000000000 0.004595265 6 8 0.067346227 0.000000000 0.030070942 7 1 0.004900708 0.000186481 0.005661884 8 1 0.004900708 -0.000186481 0.005661884 9 1 -0.002323841 -0.002098573 0.002655777 10 1 -0.002323841 0.002098573 0.002655777 11 1 0.000434554 0.000000000 -0.001506670 12 1 -0.000442971 0.000299258 -0.002723065 13 1 -0.000442971 -0.000299258 -0.002723065 ------------------------------------------------------------------- Cartesian Forces: Max 0.067346227 RMS 0.015168069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073748157 RMS 0.010406968 Search for a local minimum. Step number 3 out of a maximum of 67 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= -8.01D-03 DEPred=-2.07D-02 R= 3.87D-01 Trust test= 3.87D-01 RLast= 3.10D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00237 0.00237 0.03780 Eigenvalues --- 0.04036 0.04873 0.05278 0.05545 0.05551 Eigenvalues --- 0.07751 0.09313 0.11775 0.12701 0.15993 Eigenvalues --- 0.16000 0.16037 0.21857 0.22023 0.24494 Eigenvalues --- 0.25195 0.28516 0.28583 0.30874 0.34811 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34832 0.56622 0.91312 RFO step: Lambda=-2.37227173D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.31094. Iteration 1 RMS(Cart)= 0.03035364 RMS(Int)= 0.00062685 Iteration 2 RMS(Cart)= 0.00059122 RMS(Int)= 0.00045486 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00045486 ClnCor: largest displacement from symmetrization is 3.55D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90063 0.00254 0.00415 0.00069 0.00484 2.90547 R2 2.06683 0.00012 -0.00088 0.00188 0.00100 2.06782 R3 2.06943 0.00098 -0.00072 0.00372 0.00300 2.07243 R4 2.06943 0.00098 -0.00072 0.00372 0.00300 2.07243 R5 2.88435 0.00209 0.00567 -0.00415 0.00151 2.88586 R6 2.06660 0.00027 -0.00081 0.00207 0.00126 2.06786 R7 2.06660 0.00027 -0.00081 0.00207 0.00126 2.06786 R8 2.84601 0.00486 -0.00394 0.01142 0.00748 2.85349 R9 2.06483 0.00037 -0.00051 0.00178 0.00128 2.06611 R10 2.06483 0.00037 -0.00051 0.00178 0.00128 2.06611 R11 2.30483 0.01683 0.00365 0.00788 0.01153 2.31636 R12 2.23409 0.07375 0.09133 -0.00304 0.08829 2.32238 A1 1.92537 0.00091 -0.00262 0.01050 0.00781 1.93319 A2 1.92760 0.00287 0.00079 0.01555 0.01623 1.94383 A3 1.92760 0.00287 0.00079 0.01555 0.01623 1.94383 A4 1.89638 -0.00226 -0.00031 -0.01301 -0.01338 1.88300 A5 1.89638 -0.00226 -0.00031 -0.01301 -0.01338 1.88300 A6 1.88965 -0.00235 0.00170 -0.01696 -0.01540 1.87425 A7 1.92017 0.00104 -0.00154 0.01338 0.01173 1.93190 A8 1.90982 0.00073 0.00222 0.00560 0.00778 1.91759 A9 1.90982 0.00073 0.00222 0.00560 0.00778 1.91759 A10 1.90846 -0.00025 0.00014 0.00026 0.00027 1.90874 A11 1.90846 -0.00025 0.00014 0.00026 0.00027 1.90874 A12 1.90703 -0.00202 -0.00320 -0.02538 -0.02857 1.87846 A13 1.95988 0.00835 -0.00245 0.04267 0.04009 1.99996 A14 1.91522 0.00292 0.00643 0.02583 0.03264 1.94786 A15 1.91522 0.00292 0.00643 0.02583 0.03264 1.94786 A16 1.88645 -0.00717 -0.00605 -0.03555 -0.04272 1.84373 A17 1.88645 -0.00717 -0.00605 -0.03555 -0.04272 1.84373 A18 1.89940 -0.00033 0.00119 -0.02697 -0.02754 1.87186 A19 2.08010 -0.00763 0.00727 -0.03087 -0.02360 2.05650 A20 2.01510 0.00435 0.01008 -0.01101 -0.00093 2.01417 A21 2.18799 0.00328 -0.01735 0.04187 0.02453 2.21251 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04449 0.00079 0.00060 0.01211 0.01275 -1.03174 D3 1.04449 -0.00079 -0.00060 -0.01211 -0.01275 1.03174 D4 -1.04488 -0.00038 -0.00157 0.00058 -0.00101 -1.04589 D5 1.05222 0.00041 -0.00097 0.01269 0.01174 1.06396 D6 3.14121 -0.00117 -0.00217 -0.01153 -0.01377 3.12744 D7 1.04488 0.00038 0.00157 -0.00058 0.00101 1.04589 D8 -3.14121 0.00117 0.00217 0.01153 0.01377 -3.12744 D9 -1.05222 -0.00041 0.00097 -0.01269 -0.01174 -1.06396 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04313 -0.00160 -0.00490 0.00066 -0.00399 -1.04712 D12 1.04313 0.00160 0.00490 -0.00066 0.00399 1.04712 D13 1.04368 -0.00139 -0.00187 -0.01532 -0.01718 1.02650 D14 -3.14105 -0.00298 -0.00677 -0.01466 -0.02117 3.12097 D15 -1.05479 0.00021 0.00304 -0.01598 -0.01319 -1.06797 D16 -1.04368 0.00139 0.00187 0.01532 0.01718 -1.02650 D17 1.05479 -0.00021 -0.00304 0.01598 0.01319 1.06797 D18 3.14105 0.00298 0.00677 0.01466 0.02117 -3.12097 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -2.11506 -0.00406 -0.00243 -0.03512 -0.03640 -2.15146 D22 1.02653 -0.00406 -0.00243 -0.03512 -0.03640 0.99014 D23 2.11506 0.00406 0.00243 0.03512 0.03640 2.15146 D24 -1.02653 0.00406 0.00243 0.03512 0.03640 -0.99014 Item Value Threshold Converged? Maximum Force 0.073748 0.000450 NO RMS Force 0.010407 0.000300 NO Maximum Displacement 0.126813 0.001800 NO RMS Displacement 0.030347 0.001200 NO Predicted change in Energy=-5.632853D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013352 0.000000 0.005665 2 6 0 -0.008443 0.000000 1.543020 3 6 0 1.412410 0.000000 2.102762 4 7 0 1.493744 0.000000 3.610570 5 8 0 0.442139 0.000000 4.240353 6 8 0 2.630652 0.000000 4.077217 7 1 0 1.973275 -0.880302 1.777360 8 1 0 1.973275 0.880302 1.777360 9 1 0 -0.541933 0.883182 1.907421 10 1 0 -0.541933 -0.883182 1.907421 11 1 0 -1.004223 0.000000 -0.396721 12 1 0 0.530749 0.883771 -0.386714 13 1 0 0.530749 -0.883771 -0.386714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537510 0.000000 3 C 2.520949 1.527133 0.000000 4 N 3.897038 2.555646 1.510000 0.000000 5 O 4.256342 2.734708 2.347493 1.225764 0.000000 6 O 4.840227 3.658821 2.320040 1.228951 2.194585 7 H 2.784804 2.181067 1.093338 2.089389 3.030783 8 H 2.784804 2.181067 1.093338 2.089389 3.030783 9 H 2.169108 1.094263 2.153515 2.797268 2.681601 10 H 2.169108 1.094263 2.153515 2.797268 2.681601 11 H 1.094245 2.180406 3.476713 4.722099 4.857408 12 H 1.096682 2.189897 2.784936 4.205554 4.711544 13 H 1.096682 2.189897 2.784936 4.205554 4.711544 6 7 8 9 10 6 O 0.000000 7 H 2.548808 0.000000 8 H 2.548808 1.760605 0.000000 9 H 3.943770 3.074584 2.518571 0.000000 10 H 3.943770 2.518571 3.074584 1.766364 0.000000 11 H 5.764411 3.790389 3.790389 2.510535 2.510535 12 H 5.011718 3.142618 2.600790 2.532528 3.088012 13 H 5.011718 2.600790 3.142618 3.088012 2.532528 11 12 13 11 H 0.000000 12 H 1.771240 0.000000 13 H 1.771240 1.767542 0.000000 Stoichiometry C3H7NO2 Framework group CS[SG(C3HNO2),X(H6)] Deg. of freedom 20 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 2.496627 0.944361 0.000000 2 6 0 1.362810 -0.094098 0.000000 3 6 0 0.000000 0.595021 0.000000 4 7 0 -1.180316 -0.346761 0.000000 5 8 0 -0.951518 -1.550983 0.000000 6 8 0 -2.284796 0.192167 0.000000 7 1 0 -0.129861 1.230311 0.880302 8 1 0 -0.129861 1.230311 -0.880302 9 1 0 1.445340 -0.734870 -0.883182 10 1 0 1.445340 -0.734870 0.883182 11 1 0 3.473763 0.451840 0.000000 12 1 0 2.445694 1.591714 -0.883771 13 1 0 2.445694 1.591714 0.883771 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4007147 1.9261118 1.6476587 Standard basis: 6-31G(d) (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 74 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 243.1157000766 Hartrees. NAtoms= 13 NActive= 13 NUniq= 10 SFac= 1.69D+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= 104 RedAO= T EigKep= 4.68D-03 NBF= 74 30 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 74 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/265369/Gau-8746.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000000 0.000000 -0.008659 Ang= -0.99 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (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") (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=22689124. 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) = -323.641283140 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0091 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 0.002129338 0.000000000 0.001725013 2 6 0.002564234 0.000000000 -0.000938679 3 6 -0.004042109 0.000000000 -0.007653219 4 7 0.002141520 0.000000000 -0.006504446 5 8 0.002261476 0.000000000 0.004250861 6 8 -0.004548162 0.000000000 0.003107081 7 1 0.001294189 -0.000492047 0.001941225 8 1 0.001294189 0.000492047 0.001941225 9 1 -0.000964045 -0.000770076 0.001146898 10 1 -0.000964045 0.000770076 0.001146898 11 1 -0.000063678 0.000000000 0.000266530 12 1 -0.000551453 0.000272620 -0.000214692 13 1 -0.000551453 -0.000272620 -0.000214692 ------------------------------------------------------------------- Cartesian Forces: Max 0.007653219 RMS 0.002310870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007277751 RMS 0.001486601 Search for a local minimum. Step number 4 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.35D-03 DEPred=-5.63D-03 R= 7.73D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 8.4853D-01 4.9970D-01 Trust test= 7.73D-01 RLast= 1.67D-01 DXMaxT set to 5.05D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00237 0.00237 0.03648 Eigenvalues --- 0.03740 0.04685 0.04970 0.05384 0.05427 Eigenvalues --- 0.07909 0.08848 0.11906 0.12970 0.15729 Eigenvalues --- 0.16000 0.16003 0.21440 0.21911 0.24533 Eigenvalues --- 0.25650 0.28509 0.28864 0.31346 0.34771 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34836 0.73808 0.97017 RFO step: Lambda=-6.49752274D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.02003. Iteration 1 RMS(Cart)= 0.01079968 RMS(Int)= 0.00015302 Iteration 2 RMS(Cart)= 0.00013313 RMS(Int)= 0.00009554 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009554 ClnCor: largest displacement from symmetrization is 4.92D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90547 -0.00154 -0.00010 -0.00493 -0.00503 2.90045 R2 2.06782 -0.00004 -0.00002 -0.00009 -0.00011 2.06772 R3 2.07243 0.00004 -0.00006 0.00025 0.00019 2.07262 R4 2.07243 0.00004 -0.00006 0.00025 0.00019 2.07262 R5 2.88586 -0.00257 -0.00003 -0.00856 -0.00859 2.87727 R6 2.06786 0.00023 -0.00003 0.00069 0.00066 2.06852 R7 2.06786 0.00023 -0.00003 0.00069 0.00066 2.06852 R8 2.85349 0.00085 -0.00015 0.00360 0.00345 2.85694 R9 2.06611 0.00048 -0.00003 0.00140 0.00137 2.06748 R10 2.06611 0.00048 -0.00003 0.00140 0.00137 2.06748 R11 2.31636 0.00025 -0.00023 0.00182 0.00159 2.31795 R12 2.32238 -0.00303 -0.00177 0.00008 -0.00168 2.32070 A1 1.93319 -0.00068 -0.00016 -0.00635 -0.00650 1.92668 A2 1.94383 0.00041 -0.00033 0.00484 0.00450 1.94832 A3 1.94383 0.00041 -0.00033 0.00484 0.00450 1.94832 A4 1.88300 -0.00012 0.00027 -0.00411 -0.00383 1.87917 A5 1.88300 -0.00012 0.00027 -0.00411 -0.00383 1.87917 A6 1.87425 0.00009 0.00031 0.00467 0.00493 1.87918 A7 1.93190 -0.00082 -0.00023 0.00061 0.00036 1.93226 A8 1.91759 0.00069 -0.00016 0.00728 0.00712 1.92471 A9 1.91759 0.00069 -0.00016 0.00728 0.00712 1.92471 A10 1.90874 0.00022 -0.00001 0.00101 0.00099 1.90973 A11 1.90874 0.00022 -0.00001 0.00101 0.00099 1.90973 A12 1.87846 -0.00101 0.00057 -0.01772 -0.01715 1.86131 A13 1.99996 -0.00181 -0.00080 -0.00917 -0.00987 1.99009 A14 1.94786 0.00196 -0.00065 0.01966 0.01877 1.96663 A15 1.94786 0.00196 -0.00065 0.01966 0.01877 1.96663 A16 1.84373 -0.00092 0.00086 -0.01832 -0.01736 1.82637 A17 1.84373 -0.00092 0.00086 -0.01832 -0.01736 1.82637 A18 1.87186 -0.00048 0.00055 0.00367 0.00373 1.87559 A19 2.05650 0.00385 0.00047 0.01326 0.01373 2.07023 A20 2.01417 0.00343 0.00002 0.01365 0.01367 2.02784 A21 2.21251 -0.00728 -0.00049 -0.02691 -0.02740 2.18512 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.03174 0.00020 -0.00026 0.00644 0.00619 -1.02555 D3 1.03174 -0.00020 0.00026 -0.00644 -0.00619 1.02555 D4 -1.04589 -0.00034 0.00002 -0.00623 -0.00622 -1.05212 D5 1.06396 -0.00014 -0.00024 0.00021 -0.00004 1.06392 D6 3.12744 -0.00054 0.00028 -0.01267 -0.01241 3.11503 D7 1.04589 0.00034 -0.00002 0.00623 0.00622 1.05212 D8 -3.12744 0.00054 -0.00028 0.01267 0.01241 -3.11503 D9 -1.06396 0.00014 0.00024 -0.00021 0.00004 -1.06392 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04712 -0.00104 0.00008 -0.01582 -0.01589 -1.06302 D12 1.04712 0.00104 -0.00008 0.01582 0.01589 1.06302 D13 1.02650 -0.00048 0.00034 -0.01012 -0.00977 1.01672 D14 3.12097 -0.00152 0.00042 -0.02594 -0.02567 3.09530 D15 -1.06797 0.00055 0.00026 0.00570 0.00612 -1.06185 D16 -1.02650 0.00048 -0.00034 0.01012 0.00977 -1.01672 D17 1.06797 -0.00055 -0.00026 -0.00570 -0.00612 1.06185 D18 -3.12097 0.00152 -0.00042 0.02594 0.02567 -3.09530 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -2.15146 -0.00066 0.00073 -0.00576 -0.00504 -2.15650 D22 0.99014 -0.00066 0.00073 -0.00576 -0.00504 0.98509 D23 2.15146 0.00066 -0.00073 0.00576 0.00504 2.15650 D24 -0.99014 0.00066 -0.00073 0.00576 0.00504 -0.98509 Item Value Threshold Converged? Maximum Force 0.007278 0.000450 NO RMS Force 0.001487 0.000300 NO Maximum Displacement 0.028112 0.001800 NO RMS Displacement 0.010753 0.001200 NO Predicted change in Energy=-3.349119D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012361 0.000000 0.003498 2 6 0 -0.002585 0.000000 1.538275 3 6 0 1.416300 0.000000 2.090575 4 7 0 1.488982 0.000000 3.600652 5 8 0 0.441688 0.000000 4.239199 6 8 0 2.615775 0.000000 4.088982 7 1 0 1.987465 -0.882096 1.786186 8 1 0 1.987465 0.882096 1.786186 9 1 0 -0.538765 0.877891 1.912437 10 1 0 -0.538765 -0.877891 1.912437 11 1 0 -1.009500 0.000000 -0.387712 12 1 0 0.521696 0.885450 -0.395858 13 1 0 0.521696 -0.885450 -0.395858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534850 0.000000 3 C 2.515339 1.522587 0.000000 4 N 3.888435 2.545225 1.511826 0.000000 5 O 4.257403 2.737218 2.359333 1.226607 0.000000 6 O 4.844476 3.655396 2.330745 1.228060 2.179271 7 H 2.803053 2.190857 1.094064 2.078188 3.030641 8 H 2.803053 2.190857 1.094064 2.078188 3.030641 9 H 2.172206 1.094613 2.150513 2.780741 2.673163 10 H 2.172206 1.094613 2.150513 2.780741 2.673163 11 H 1.094188 2.173317 3.467912 4.706321 4.849149 12 H 1.096781 2.190836 2.786877 4.206157 4.719552 13 H 1.096781 2.190836 2.786877 4.206157 4.719552 6 7 8 9 10 6 O 0.000000 7 H 2.544747 0.000000 8 H 2.544747 1.764193 0.000000 9 H 3.931815 3.081449 2.529386 0.000000 10 H 3.931815 2.529386 3.081449 1.755781 0.000000 11 H 5.760505 3.806012 3.806012 2.506585 2.506585 12 H 5.028218 3.167651 2.628651 2.540248 3.092276 13 H 5.028218 2.628651 3.167651 3.092276 2.540248 11 12 13 11 H 0.000000 12 H 1.768799 0.000000 13 H 1.768799 1.770899 0.000000 Stoichiometry C3H7NO2 Framework group CS[SG(C3HNO2),X(H6)] Deg. of freedom 20 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 2.490104 0.961763 0.000000 2 6 0 1.360465 -0.077313 0.000000 3 6 0 0.000000 0.606358 0.000000 4 7 0 -1.169991 -0.351106 0.000000 5 8 0 -0.942678 -1.556467 0.000000 6 8 0 -2.287316 0.158517 0.000000 7 1 0 -0.156536 1.234353 0.882096 8 1 0 -0.156536 1.234353 -0.882096 9 1 0 1.441758 -0.726063 -0.877891 10 1 0 1.441758 -0.726063 0.877891 11 1 0 3.465030 0.465007 0.000000 12 1 0 2.445500 1.607455 -0.885450 13 1 0 2.445500 1.607455 0.885450 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4742961 1.9245229 1.6486694 Standard basis: 6-31G(d) (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 74 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 243.2308373047 Hartrees. NAtoms= 13 NActive= 13 NUniq= 10 SFac= 1.69D+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= 104 RedAO= T EigKep= 4.75D-03 NBF= 74 30 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 74 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/265369/Gau-8746.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000000 0.000000 -0.004274 Ang= -0.49 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (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") (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=22689124. 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) = -323.641592766 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0091 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 0.000030718 0.000000000 0.000340573 2 6 0.001469008 0.000000000 -0.000475266 3 6 -0.000654702 0.000000000 -0.001402217 4 7 0.000964865 0.000000000 0.003123568 5 8 -0.001004563 0.000000000 -0.000725220 6 8 -0.000385367 0.000000000 -0.001591389 7 1 0.000083396 0.000063372 0.000074290 8 1 0.000083396 -0.000063372 0.000074290 9 1 -0.000074877 0.000014751 0.000233056 10 1 -0.000074877 -0.000014751 0.000233056 11 1 -0.000186851 0.000000000 -0.000187309 12 1 -0.000125073 -0.000048457 0.000151284 13 1 -0.000125073 0.000048457 0.000151284 ------------------------------------------------------------------- Cartesian Forces: Max 0.003123568 RMS 0.000717982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001890840 RMS 0.000426374 Search for a local minimum. Step number 5 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.10D-04 DEPred=-3.35D-04 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 7.65D-02 DXNew= 8.4853D-01 2.2951D-01 Trust test= 9.24D-01 RLast= 7.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00237 0.00237 0.03605 Eigenvalues --- 0.03807 0.04439 0.04744 0.05319 0.05467 Eigenvalues --- 0.07769 0.08446 0.11937 0.12896 0.15654 Eigenvalues --- 0.16000 0.16042 0.21051 0.21956 0.24972 Eigenvalues --- 0.28257 0.28606 0.30862 0.31802 0.34761 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34843 Eigenvalues --- 0.35022 0.72176 0.98591 RFO step: Lambda=-3.73691520D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.05161. Iteration 1 RMS(Cart)= 0.00411947 RMS(Int)= 0.00000889 Iteration 2 RMS(Cart)= 0.00001113 RMS(Int)= 0.00000287 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000287 ClnCor: largest displacement from symmetrization is 9.75D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90045 -0.00045 0.00026 -0.00215 -0.00189 2.89856 R2 2.06772 0.00024 0.00001 0.00069 0.00070 2.06841 R3 2.07262 -0.00015 -0.00001 -0.00028 -0.00029 2.07233 R4 2.07262 -0.00015 -0.00001 -0.00028 -0.00029 2.07233 R5 2.87727 -0.00103 0.00044 -0.00466 -0.00422 2.87305 R6 2.06852 0.00013 -0.00003 0.00049 0.00046 2.06898 R7 2.06852 0.00013 -0.00003 0.00049 0.00046 2.06898 R8 2.85694 0.00079 -0.00018 0.00346 0.00328 2.86022 R9 2.06748 -0.00003 -0.00007 0.00015 0.00008 2.06756 R10 2.06748 -0.00003 -0.00007 0.00015 0.00008 2.06756 R11 2.31795 0.00049 -0.00008 0.00095 0.00087 2.31882 R12 2.32070 -0.00099 0.00009 -0.00194 -0.00185 2.31884 A1 1.92668 0.00020 0.00034 0.00074 0.00108 1.92776 A2 1.94832 -0.00015 -0.00023 -0.00003 -0.00026 1.94806 A3 1.94832 -0.00015 -0.00023 -0.00003 -0.00026 1.94806 A4 1.87917 -0.00003 0.00020 -0.00089 -0.00069 1.87848 A5 1.87917 -0.00003 0.00020 -0.00089 -0.00069 1.87848 A6 1.87918 0.00016 -0.00025 0.00103 0.00077 1.87995 A7 1.93226 0.00061 -0.00002 0.00355 0.00353 1.93579 A8 1.92471 -0.00007 -0.00037 0.00149 0.00113 1.92584 A9 1.92471 -0.00007 -0.00037 0.00149 0.00113 1.92584 A10 1.90973 -0.00025 -0.00005 -0.00125 -0.00131 1.90842 A11 1.90973 -0.00025 -0.00005 -0.00125 -0.00131 1.90842 A12 1.86131 0.00002 0.00089 -0.00436 -0.00348 1.85783 A13 1.99009 -0.00080 0.00051 -0.00394 -0.00343 1.98666 A14 1.96663 0.00028 -0.00097 0.00424 0.00328 1.96991 A15 1.96663 0.00028 -0.00097 0.00424 0.00328 1.96991 A16 1.82637 0.00021 0.00090 -0.00254 -0.00165 1.82472 A17 1.82637 0.00021 0.00090 -0.00254 -0.00165 1.82472 A18 1.87559 -0.00016 -0.00019 -0.00019 -0.00037 1.87522 A19 2.07023 -0.00077 -0.00071 -0.00225 -0.00295 2.06728 A20 2.02784 -0.00112 -0.00071 -0.00263 -0.00334 2.02450 A21 2.18512 0.00189 0.00141 0.00488 0.00629 2.19141 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02555 0.00004 -0.00032 0.00177 0.00145 -1.02410 D3 1.02555 -0.00004 0.00032 -0.00177 -0.00145 1.02410 D4 -1.05212 0.00000 0.00032 -0.00064 -0.00032 -1.05243 D5 1.06392 0.00004 0.00000 0.00113 0.00113 1.06505 D6 3.11503 -0.00004 0.00064 -0.00240 -0.00176 3.11326 D7 1.05212 0.00000 -0.00032 0.00064 0.00032 1.05243 D8 -3.11503 0.00004 -0.00064 0.00240 0.00176 -3.11326 D9 -1.06392 -0.00004 0.00000 -0.00113 -0.00113 -1.06505 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.06302 -0.00010 0.00082 -0.00306 -0.00223 -1.06525 D12 1.06302 0.00010 -0.00082 0.00306 0.00223 1.06525 D13 1.01672 -0.00013 0.00050 -0.00334 -0.00283 1.01389 D14 3.09530 -0.00023 0.00132 -0.00639 -0.00506 3.09023 D15 -1.06185 -0.00003 -0.00032 -0.00028 -0.00060 -1.06245 D16 -1.01672 0.00013 -0.00050 0.00334 0.00283 -1.01389 D17 1.06185 0.00003 0.00032 0.00028 0.00060 1.06245 D18 -3.09530 0.00023 -0.00132 0.00639 0.00506 -3.09023 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -2.15650 -0.00001 0.00026 -0.00111 -0.00085 -2.15735 D22 0.98509 -0.00001 0.00026 -0.00111 -0.00085 0.98424 D23 2.15650 0.00001 -0.00026 0.00111 0.00085 2.15735 D24 -0.98509 0.00001 -0.00026 0.00111 0.00085 -0.98424 Item Value Threshold Converged? Maximum Force 0.001891 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.013118 0.001800 NO RMS Displacement 0.004120 0.001200 NO Predicted change in Energy=-1.964204D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010869 0.000000 0.003722 2 6 0 0.001624 0.000000 1.537544 3 6 0 1.418528 0.000000 2.088777 4 7 0 1.486378 0.000000 3.600818 5 8 0 0.434746 0.000000 4.233091 6 8 0 2.612313 0.000000 4.088662 7 1 0 1.991780 -0.882009 1.787934 8 1 0 1.991780 0.882009 1.787934 9 1 0 -0.534338 0.876948 1.914927 10 1 0 -0.534338 -0.876948 1.914927 11 1 0 -1.012364 0.000000 -0.384929 12 1 0 0.518417 0.885576 -0.397204 13 1 0 0.518417 -0.885576 -0.397204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533850 0.000000 3 C 2.515742 1.520353 0.000000 4 N 3.887959 2.541966 1.513562 0.000000 5 O 4.250557 2.730122 2.359218 1.227069 0.000000 6 O 4.842958 3.650191 2.329090 1.227078 2.182351 7 H 2.808089 2.191200 1.094105 2.078441 3.030031 8 H 2.808089 2.191200 1.094105 2.078441 3.030031 9 H 2.172324 1.094857 2.147778 2.773907 2.661212 10 H 2.172324 1.094857 2.147778 2.773907 2.661212 11 H 1.094557 2.173494 3.468207 4.704241 4.839446 12 H 1.096628 2.189651 2.788287 4.207775 4.714963 13 H 1.096628 2.189651 2.788287 4.207775 4.714963 6 7 8 9 10 6 O 0.000000 7 H 2.540935 0.000000 8 H 2.540935 1.764019 0.000000 9 H 3.923719 3.080801 2.529314 0.000000 10 H 3.923719 2.529314 3.080801 1.753896 0.000000 11 H 5.757716 3.811057 3.811057 2.507366 2.507366 12 H 5.029079 3.173324 2.635458 2.540535 3.092044 13 H 5.029079 2.635458 3.173324 3.092044 2.540535 11 12 13 11 H 0.000000 12 H 1.768527 0.000000 13 H 1.768527 1.771152 0.000000 Stoichiometry C3H7NO2 Framework group CS[SG(C3HNO2),X(H6)] Deg. of freedom 20 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 2.492182 0.952928 0.000000 2 6 0 1.356204 -0.077728 0.000000 3 6 0 0.000000 0.609431 0.000000 4 7 0 -1.171216 -0.349279 0.000000 5 8 0 -0.940107 -1.554388 0.000000 6 8 0 -2.286007 0.163521 0.000000 7 1 0 -0.158605 1.237100 0.882009 8 1 0 -0.158605 1.237100 -0.882009 9 1 0 1.432924 -0.728717 -0.876948 10 1 0 1.432924 -0.728717 0.876948 11 1 0 3.464559 0.450397 0.000000 12 1 0 2.451957 1.598474 -0.885576 13 1 0 2.451957 1.598474 0.885576 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4662634 1.9280933 1.6510103 Standard basis: 6-31G(d) (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 74 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 243.3224799098 Hartrees. NAtoms= 13 NActive= 13 NUniq= 10 SFac= 1.69D+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= 104 RedAO= T EigKep= 4.74D-03 NBF= 74 30 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 74 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/265369/Gau-8746.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001088 Ang= 0.12 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (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") (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=22689124. 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) = -323.641612382 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0091 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 -0.000175290 0.000000000 -0.000083904 2 6 0.000160091 0.000000000 -0.000218905 3 6 0.000243846 0.000000000 -0.000391821 4 7 -0.000374249 0.000000000 0.000629721 5 8 0.000449898 0.000000000 0.000065570 6 8 -0.000144273 0.000000000 0.000093987 7 1 -0.000071461 0.000040971 -0.000095766 8 1 -0.000071461 -0.000040971 -0.000095766 9 1 0.000006728 0.000052953 -0.000021163 10 1 0.000006728 -0.000052953 -0.000021163 11 1 -0.000013524 0.000000000 -0.000003439 12 1 -0.000008518 -0.000019426 0.000071325 13 1 -0.000008518 0.000019426 0.000071325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000629721 RMS 0.000171497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000791487 RMS 0.000142560 Search for a local minimum. Step number 6 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.96D-05 DEPred=-1.96D-05 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.62D-02 DXNew= 8.4853D-01 4.8668D-02 Trust test= 9.99D-01 RLast= 1.62D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00230 0.00237 0.00237 0.03579 Eigenvalues --- 0.03825 0.04340 0.04790 0.05330 0.05463 Eigenvalues --- 0.07876 0.08715 0.11968 0.12875 0.15646 Eigenvalues --- 0.15970 0.16000 0.20737 0.21335 0.24870 Eigenvalues --- 0.26656 0.28510 0.29290 0.34662 0.34777 Eigenvalues --- 0.34800 0.34813 0.34813 0.34813 0.34838 Eigenvalues --- 0.38240 0.72954 1.00742 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.03012434D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96064 0.03936 Iteration 1 RMS(Cart)= 0.00100885 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 1.11D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89856 -0.00005 0.00007 -0.00034 -0.00027 2.89829 R2 2.06841 0.00001 -0.00003 0.00012 0.00009 2.06851 R3 2.07233 -0.00004 0.00001 -0.00015 -0.00014 2.07219 R4 2.07233 -0.00004 0.00001 -0.00015 -0.00014 2.07219 R5 2.87305 0.00009 0.00017 -0.00017 -0.00001 2.87305 R6 2.06898 0.00003 -0.00002 0.00014 0.00013 2.06910 R7 2.06898 0.00003 -0.00002 0.00014 0.00013 2.06910 R8 2.86022 0.00079 -0.00013 0.00281 0.00268 2.86290 R9 2.06756 -0.00005 0.00000 -0.00012 -0.00012 2.06744 R10 2.06756 -0.00005 0.00000 -0.00012 -0.00012 2.06744 R11 2.31882 -0.00035 -0.00003 -0.00038 -0.00041 2.31841 R12 2.31884 -0.00010 0.00007 -0.00030 -0.00023 2.31861 A1 1.92776 0.00004 -0.00004 0.00046 0.00042 1.92819 A2 1.94806 -0.00008 0.00001 -0.00048 -0.00047 1.94759 A3 1.94806 -0.00008 0.00001 -0.00048 -0.00047 1.94759 A4 1.87848 0.00003 0.00003 0.00012 0.00015 1.87863 A5 1.87848 0.00003 0.00003 0.00012 0.00015 1.87863 A6 1.87995 0.00006 -0.00003 0.00029 0.00026 1.88022 A7 1.93579 0.00026 -0.00014 0.00166 0.00152 1.93732 A8 1.92584 -0.00009 -0.00004 -0.00029 -0.00033 1.92550 A9 1.92584 -0.00009 -0.00004 -0.00029 -0.00033 1.92550 A10 1.90842 -0.00008 0.00005 -0.00042 -0.00037 1.90805 A11 1.90842 -0.00008 0.00005 -0.00042 -0.00037 1.90805 A12 1.85783 0.00007 0.00014 -0.00034 -0.00020 1.85763 A13 1.98666 0.00005 0.00014 -0.00001 0.00012 1.98678 A14 1.96991 -0.00008 -0.00013 -0.00025 -0.00038 1.96953 A15 1.96991 -0.00008 -0.00013 -0.00025 -0.00038 1.96953 A16 1.82472 0.00006 0.00006 0.00040 0.00046 1.82518 A17 1.82472 0.00006 0.00006 0.00040 0.00046 1.82518 A18 1.87522 0.00002 0.00001 -0.00021 -0.00019 1.87503 A19 2.06728 0.00032 0.00012 0.00084 0.00096 2.06824 A20 2.02450 0.00001 0.00013 -0.00044 -0.00031 2.02419 A21 2.19141 -0.00034 -0.00025 -0.00041 -0.00065 2.19075 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02410 0.00002 -0.00006 0.00038 0.00033 -1.02378 D3 1.02410 -0.00002 0.00006 -0.00038 -0.00033 1.02378 D4 -1.05243 0.00001 0.00001 0.00015 0.00016 -1.05227 D5 1.06505 0.00003 -0.00004 0.00053 0.00049 1.06554 D6 3.11326 0.00000 0.00007 -0.00023 -0.00016 3.11310 D7 1.05243 -0.00001 -0.00001 -0.00015 -0.00016 1.05227 D8 -3.11326 0.00000 -0.00007 0.00023 0.00016 -3.11310 D9 -1.06505 -0.00003 0.00004 -0.00053 -0.00049 -1.06554 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.06525 0.00005 0.00009 0.00033 0.00041 -1.06484 D12 1.06525 -0.00005 -0.00009 -0.00033 -0.00041 1.06484 D13 1.01389 0.00000 0.00011 -0.00044 -0.00033 1.01356 D14 3.09023 0.00005 0.00020 -0.00011 0.00009 3.09032 D15 -1.06245 -0.00005 0.00002 -0.00076 -0.00074 -1.06319 D16 -1.01389 0.00000 -0.00011 0.00044 0.00033 -1.01356 D17 1.06245 0.00005 -0.00002 0.00076 0.00074 1.06319 D18 -3.09023 -0.00005 -0.00020 0.00011 -0.00009 -3.09032 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -2.15735 0.00003 0.00003 0.00004 0.00007 -2.15728 D22 0.98424 0.00003 0.00003 0.00004 0.00007 0.98432 D23 2.15735 -0.00003 -0.00003 -0.00004 -0.00007 2.15728 D24 -0.98424 -0.00003 -0.00003 -0.00004 -0.00007 -0.98432 Item Value Threshold Converged? Maximum Force 0.000791 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.003482 0.001800 NO RMS Displacement 0.001009 0.001200 YES Predicted change in Energy=-1.884932D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010209 0.000000 0.003013 2 6 0 0.002400 0.000000 1.536701 3 6 0 1.418976 0.000000 2.088766 4 7 0 1.486182 0.000000 3.602255 5 8 0 0.435049 0.000000 4.234934 6 8 0 2.611927 0.000000 4.090232 7 1 0 1.992179 -0.881896 1.787729 8 1 0 1.992179 0.881896 1.787729 9 1 0 -0.533593 0.876936 1.914262 10 1 0 -0.533593 -0.876936 1.914262 11 1 0 -1.013270 0.000000 -0.385130 12 1 0 0.517585 0.885602 -0.397877 13 1 0 0.517585 -0.885602 -0.397877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533708 0.000000 3 C 2.516941 1.520350 0.000000 4 N 3.890121 2.543251 1.514980 0.000000 5 O 4.253192 2.732699 2.360963 1.226850 0.000000 6 O 4.845028 3.651049 2.330021 1.226957 2.181682 7 H 2.809120 2.190885 1.094041 2.079971 3.031700 8 H 2.809120 2.190885 1.094041 2.079971 3.031700 9 H 2.172006 1.094923 2.147555 2.774496 2.663231 10 H 2.172006 1.094923 2.147555 2.774496 2.663231 11 H 1.094606 2.173711 3.469291 4.706007 4.841757 12 H 1.096556 2.189132 2.789300 4.209932 4.717419 13 H 1.096556 2.189132 2.789300 4.209932 4.717419 6 7 8 9 10 6 O 0.000000 7 H 2.542312 0.000000 8 H 2.542312 1.763792 0.000000 9 H 3.924049 3.080425 2.528944 0.000000 10 H 3.924049 2.528944 3.080425 1.753872 0.000000 11 H 5.759420 3.812057 3.812057 2.507252 2.507252 12 H 5.031271 3.174169 2.636535 2.539889 3.091521 13 H 5.031271 2.636535 3.174169 3.091521 2.539889 11 12 13 11 H 0.000000 12 H 1.768606 0.000000 13 H 1.768606 1.771204 0.000000 Stoichiometry C3H7NO2 Framework group CS[SG(C3HNO2),X(H6)] Deg. of freedom 20 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 2.493381 0.953673 0.000000 2 6 0 1.356725 -0.076022 0.000000 3 6 0 0.000000 0.610098 0.000000 4 7 0 -1.171696 -0.350263 0.000000 5 8 0 -0.941011 -1.555230 0.000000 6 8 0 -2.286549 0.162111 0.000000 7 1 0 -0.158537 1.237833 0.881896 8 1 0 -0.158537 1.237833 -0.881896 9 1 0 1.433447 -0.727140 -0.876936 10 1 0 1.433447 -0.727140 0.876936 11 1 0 3.465632 0.450791 0.000000 12 1 0 2.453132 1.599060 -0.885602 13 1 0 2.453132 1.599060 0.885602 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4693163 1.9260414 1.6495944 Standard basis: 6-31G(d) (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 74 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 243.2688220891 Hartrees. NAtoms= 13 NActive= 13 NUniq= 10 SFac= 1.69D+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= 104 RedAO= T EigKep= 4.75D-03 NBF= 74 30 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 74 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/265369/Gau-8746.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000150 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (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") (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=22689124. 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) = -323.641614247 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0091 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 -0.000024939 0.000000000 -0.000047277 2 6 -0.000111171 0.000000000 0.000090289 3 6 0.000161473 0.000000000 -0.000182089 4 7 -0.000198447 0.000000000 0.000163646 5 8 0.000122915 0.000000000 -0.000098981 6 8 0.000066738 0.000000000 0.000007817 7 1 -0.000029920 -0.000011137 0.000021615 8 1 -0.000029920 0.000011137 0.000021615 9 1 0.000004041 0.000027430 -0.000015900 10 1 0.000004041 -0.000027430 -0.000015900 11 1 0.000016324 0.000000000 0.000056168 12 1 0.000009433 0.000000379 -0.000000502 13 1 0.000009433 -0.000000379 -0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198447 RMS 0.000069207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150584 RMS 0.000031916 Search for a local minimum. Step number 7 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.87D-06 DEPred=-1.88D-06 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 3.98D-03 DXNew= 8.4853D-01 1.1951D-02 Trust test= 9.90D-01 RLast= 3.98D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00230 0.00237 0.00237 0.03570 Eigenvalues --- 0.03824 0.04451 0.04886 0.05338 0.05462 Eigenvalues --- 0.07935 0.08679 0.11979 0.12876 0.15456 Eigenvalues --- 0.16000 0.16255 0.19329 0.22464 0.24239 Eigenvalues --- 0.25858 0.28518 0.29303 0.34671 0.34761 Eigenvalues --- 0.34813 0.34813 0.34813 0.34834 0.35002 Eigenvalues --- 0.38383 0.73249 0.99779 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.12764253D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01593 -0.01150 -0.00444 Iteration 1 RMS(Cart)= 0.00031034 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 9.67D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89829 0.00000 -0.00001 -0.00001 -0.00002 2.89827 R2 2.06851 -0.00004 0.00000 -0.00011 -0.00010 2.06840 R3 2.07219 0.00001 0.00000 0.00001 0.00000 2.07219 R4 2.07219 0.00001 0.00000 0.00001 0.00000 2.07219 R5 2.87305 0.00005 -0.00002 0.00020 0.00018 2.87322 R6 2.06910 0.00001 0.00000 0.00004 0.00005 2.06915 R7 2.06910 0.00001 0.00000 0.00004 0.00005 2.06915 R8 2.86290 0.00008 0.00006 0.00037 0.00043 2.86333 R9 2.06744 -0.00001 0.00000 -0.00005 -0.00006 2.06738 R10 2.06744 -0.00001 0.00000 -0.00005 -0.00006 2.06738 R11 2.31841 -0.00015 0.00000 -0.00024 -0.00024 2.31817 R12 2.31861 0.00006 -0.00001 0.00011 0.00010 2.31871 A1 1.92819 -0.00006 0.00001 -0.00035 -0.00033 1.92785 A2 1.94759 0.00001 -0.00001 -0.00001 -0.00002 1.94757 A3 1.94759 0.00001 -0.00001 -0.00001 -0.00002 1.94757 A4 1.87863 0.00003 0.00000 0.00019 0.00019 1.87882 A5 1.87863 0.00003 0.00000 0.00019 0.00019 1.87882 A6 1.88022 -0.00001 0.00001 0.00002 0.00003 1.88024 A7 1.93732 -0.00003 0.00004 -0.00013 -0.00009 1.93723 A8 1.92550 0.00000 0.00000 -0.00015 -0.00015 1.92536 A9 1.92550 0.00000 0.00000 -0.00015 -0.00015 1.92536 A10 1.90805 0.00001 -0.00001 0.00005 0.00004 1.90809 A11 1.90805 0.00001 -0.00001 0.00005 0.00004 1.90809 A12 1.85763 0.00001 -0.00002 0.00033 0.00032 1.85795 A13 1.98678 -0.00008 -0.00001 -0.00060 -0.00061 1.98617 A14 1.96953 0.00002 0.00001 0.00002 0.00003 1.96956 A15 1.96953 0.00002 0.00001 0.00002 0.00003 1.96956 A16 1.82518 0.00002 0.00000 0.00003 0.00003 1.82521 A17 1.82518 0.00002 0.00000 0.00003 0.00003 1.82521 A18 1.87503 0.00001 0.00000 0.00056 0.00055 1.87558 A19 2.06824 -0.00003 0.00000 -0.00002 -0.00001 2.06822 A20 2.02419 0.00000 -0.00002 -0.00004 -0.00006 2.02414 A21 2.19075 0.00003 0.00002 0.00005 0.00007 2.19082 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02378 0.00000 0.00001 -0.00012 -0.00010 -1.02388 D3 1.02378 0.00000 -0.00001 0.00012 0.00010 1.02388 D4 -1.05227 0.00000 0.00000 0.00000 0.00000 -1.05227 D5 1.06554 0.00000 0.00001 -0.00012 -0.00010 1.06544 D6 3.11310 0.00000 -0.00001 0.00011 0.00010 3.11320 D7 1.05227 0.00000 0.00000 0.00000 0.00000 1.05227 D8 -3.11310 0.00000 0.00001 -0.00011 -0.00010 -3.11320 D9 -1.06554 0.00000 -0.00001 0.00012 0.00010 -1.06544 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.06484 -0.00002 0.00000 -0.00038 -0.00039 -1.06522 D12 1.06484 0.00002 0.00000 0.00038 0.00039 1.06522 D13 1.01356 0.00001 -0.00002 0.00023 0.00021 1.01378 D14 3.09032 -0.00001 -0.00002 -0.00015 -0.00018 3.09015 D15 -1.06319 0.00003 -0.00001 0.00062 0.00060 -1.06259 D16 -1.01356 -0.00001 0.00002 -0.00023 -0.00021 -1.01378 D17 1.06319 -0.00003 0.00001 -0.00062 -0.00060 1.06259 D18 -3.09032 0.00001 0.00002 0.00015 0.00018 -3.09015 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -2.15728 0.00002 0.00000 0.00032 0.00032 -2.15696 D22 0.98432 0.00002 0.00000 0.00032 0.00032 0.98463 D23 2.15728 -0.00002 0.00000 -0.00032 -0.00032 2.15696 D24 -0.98432 -0.00002 0.00000 -0.00032 -0.00032 -0.98463 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001054 0.001800 YES RMS Displacement 0.000310 0.001200 YES Predicted change in Energy=-1.385325D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5337 -DE/DX = 0.0 ! ! R2 R(1,11) 1.0946 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0966 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0966 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5204 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0949 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0949 -DE/DX = 0.0 ! ! R8 R(3,4) 1.515 -DE/DX = 0.0001 ! ! R9 R(3,7) 1.094 -DE/DX = 0.0 ! ! R10 R(3,8) 1.094 -DE/DX = 0.0 ! ! R11 R(4,5) 1.2269 -DE/DX = -0.0002 ! ! R12 R(4,6) 1.227 -DE/DX = 0.0001 ! ! A1 A(2,1,11) 110.477 -DE/DX = -0.0001 ! ! A2 A(2,1,12) 111.5887 -DE/DX = 0.0 ! ! A3 A(2,1,13) 111.5887 -DE/DX = 0.0 ! ! A4 A(11,1,12) 107.6377 -DE/DX = 0.0 ! ! A5 A(11,1,13) 107.6377 -DE/DX = 0.0 ! ! A6 A(12,1,13) 107.7284 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.0 -DE/DX = 0.0 ! ! A8 A(1,2,9) 110.3233 -DE/DX = 0.0 ! ! A9 A(1,2,10) 110.3233 -DE/DX = 0.0 ! ! A10 A(3,2,9) 109.3233 -DE/DX = 0.0 ! ! A11 A(3,2,10) 109.3233 -DE/DX = 0.0 ! ! A12 A(9,2,10) 106.4343 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.8343 -DE/DX = -0.0001 ! ! A14 A(2,3,7) 112.8459 -DE/DX = 0.0 ! ! A15 A(2,3,8) 112.8459 -DE/DX = 0.0 ! ! A16 A(4,3,7) 104.5751 -DE/DX = 0.0 ! ! A17 A(4,3,8) 104.5751 -DE/DX = 0.0 ! ! A18 A(7,3,8) 107.4314 -DE/DX = 0.0 ! ! A19 A(3,4,5) 118.5013 -DE/DX = 0.0 ! ! A20 A(3,4,6) 115.9778 -DE/DX = 0.0 ! ! A21 A(5,4,6) 125.5209 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(11,1,2,9) -58.6581 -DE/DX = 0.0 ! ! D3 D(11,1,2,10) 58.6581 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) -60.2907 -DE/DX = 0.0 ! ! D5 D(12,1,2,9) 61.0511 -DE/DX = 0.0 ! ! D6 D(12,1,2,10) 178.3674 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) 60.2907 -DE/DX = 0.0 ! ! D8 D(13,1,2,9) -178.3674 -DE/DX = 0.0 ! ! D9 D(13,1,2,10) -61.0511 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -61.0106 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) 61.0106 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 58.073 -DE/DX = 0.0 ! ! D14 D(9,2,3,7) 177.0624 -DE/DX = 0.0 ! ! D15 D(9,2,3,8) -60.9164 -DE/DX = 0.0 ! ! D16 D(10,2,3,4) -58.073 -DE/DX = 0.0 ! ! D17 D(10,2,3,7) 60.9164 -DE/DX = 0.0 ! ! D18 D(10,2,3,8) -177.0624 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) 180.0 -DE/DX = 0.0 ! ! D21 D(7,3,4,5) -123.6028 -DE/DX = 0.0 ! ! D22 D(7,3,4,6) 56.3972 -DE/DX = 0.0 ! ! D23 D(8,3,4,5) 123.6028 -DE/DX = 0.0 ! ! D24 D(8,3,4,6) -56.3972 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010209 0.000000 0.003013 2 6 0 0.002400 0.000000 1.536701 3 6 0 1.418976 0.000000 2.088766 4 7 0 1.486182 0.000000 3.602255 5 8 0 0.435049 0.000000 4.234934 6 8 0 2.611927 0.000000 4.090232 7 1 0 1.992179 -0.881896 1.787729 8 1 0 1.992179 0.881896 1.787729 9 1 0 -0.533593 0.876936 1.914262 10 1 0 -0.533593 -0.876936 1.914262 11 1 0 -1.013270 0.000000 -0.385130 12 1 0 0.517585 0.885602 -0.397877 13 1 0 0.517585 -0.885602 -0.397877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533708 0.000000 3 C 2.516941 1.520350 0.000000 4 N 3.890121 2.543251 1.514980 0.000000 5 O 4.253192 2.732699 2.360963 1.226850 0.000000 6 O 4.845028 3.651049 2.330021 1.226957 2.181682 7 H 2.809120 2.190885 1.094041 2.079971 3.031700 8 H 2.809120 2.190885 1.094041 2.079971 3.031700 9 H 2.172006 1.094923 2.147555 2.774496 2.663231 10 H 2.172006 1.094923 2.147555 2.774496 2.663231 11 H 1.094606 2.173711 3.469291 4.706007 4.841757 12 H 1.096556 2.189132 2.789300 4.209932 4.717419 13 H 1.096556 2.189132 2.789300 4.209932 4.717419 6 7 8 9 10 6 O 0.000000 7 H 2.542312 0.000000 8 H 2.542312 1.763792 0.000000 9 H 3.924049 3.080425 2.528944 0.000000 10 H 3.924049 2.528944 3.080425 1.753872 0.000000 11 H 5.759420 3.812057 3.812057 2.507252 2.507252 12 H 5.031271 3.174169 2.636535 2.539889 3.091521 13 H 5.031271 2.636535 3.174169 3.091521 2.539889 11 12 13 11 H 0.000000 12 H 1.768606 0.000000 13 H 1.768606 1.771204 0.000000 Stoichiometry C3H7NO2 Framework group CS[SG(C3HNO2),X(H6)] Deg. of freedom 20 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 2.493381 0.953673 0.000000 2 6 0 1.356725 -0.076022 0.000000 3 6 0 0.000000 0.610098 0.000000 4 7 0 -1.171696 -0.350263 0.000000 5 8 0 -0.941011 -1.555230 0.000000 6 8 0 -2.286549 0.162111 0.000000 7 1 0 -0.158537 1.237833 0.881896 8 1 0 -0.158537 1.237833 -0.881896 9 1 0 1.433447 -0.727140 -0.876936 10 1 0 1.433447 -0.727140 0.876936 11 1 0 3.465632 0.450791 0.000000 12 1 0 2.453132 1.599060 -0.885602 13 1 0 2.453132 1.599060 0.885602 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4693163 1.9260414 1.6495944 ********************************************************************** 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') (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') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18547 -19.18116 -14.56929 -10.25170 -10.20767 Alpha occ. eigenvalues -- -10.19674 -1.22440 -1.05377 -0.83775 -0.75516 Alpha occ. eigenvalues -- -0.64411 -0.59655 -0.54816 -0.53832 -0.50898 Alpha occ. eigenvalues -- -0.47550 -0.43952 -0.41196 -0.39500 -0.37151 Alpha occ. eigenvalues -- -0.35894 -0.31007 -0.30110 -0.29066 Alpha virt. eigenvalues -- -0.06462 0.07177 0.09736 0.11987 0.13954 Alpha virt. eigenvalues -- 0.14873 0.16757 0.16904 0.17926 0.20436 Alpha virt. eigenvalues -- 0.23856 0.27861 0.36769 0.48335 0.51302 Alpha virt. eigenvalues -- 0.51739 0.52179 0.55818 0.59523 0.63395 Alpha virt. eigenvalues -- 0.65104 0.68737 0.73147 0.78418 0.79234 Alpha virt. eigenvalues -- 0.82901 0.84760 0.84838 0.86790 0.87877 Alpha virt. eigenvalues -- 0.89723 0.92663 0.93129 0.95419 0.96672 Alpha virt. eigenvalues -- 0.97319 1.05364 1.06472 1.11774 1.12364 Alpha virt. eigenvalues -- 1.32640 1.36215 1.40073 1.42569 1.47965 Alpha virt. eigenvalues -- 1.56211 1.58588 1.71562 1.77237 1.79574 Alpha virt. eigenvalues -- 1.81062 1.81315 1.86852 1.91023 1.92897 Alpha virt. eigenvalues -- 1.93550 1.97799 2.04148 2.04292 2.08095 Alpha virt. eigenvalues -- 2.17508 2.19133 2.31527 2.31617 2.35151 Alpha virt. eigenvalues -- 2.45594 2.51891 2.56918 2.62088 2.67778 Alpha virt. eigenvalues -- 2.84305 2.85370 2.90540 3.06544 3.65988 Alpha virt. eigenvalues -- 3.77739 3.81651 4.15126 4.29041 4.47893 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.090803 0.334706 -0.034362 0.002558 0.000724 -0.000059 2 C 0.334706 5.013714 0.326825 -0.033009 0.011011 0.005223 3 C -0.034362 0.326825 5.188659 0.223459 -0.093901 -0.088479 4 N 0.002558 -0.033009 0.223459 5.828738 0.314338 0.277127 5 O 0.000724 0.011011 -0.093901 0.314338 8.214537 -0.085062 6 O -0.000059 0.005223 -0.088479 0.277127 -0.085062 8.258453 7 H -0.000964 -0.032751 0.363428 -0.028044 0.001656 0.003154 8 H -0.000964 -0.032751 0.363428 -0.028044 0.001656 0.003154 9 H -0.034233 0.381787 -0.036832 -0.002295 0.003935 0.000048 10 H -0.034233 0.381787 -0.036832 -0.002295 0.003935 0.000048 11 H 0.377559 -0.026801 0.003481 -0.000059 0.000005 0.000001 12 H 0.376977 -0.033279 -0.004952 -0.000011 -0.000005 -0.000001 13 H 0.376977 -0.033279 -0.004952 -0.000011 -0.000005 -0.000001 7 8 9 10 11 12 1 C -0.000964 -0.000964 -0.034233 -0.034233 0.377559 0.376977 2 C -0.032751 -0.032751 0.381787 0.381787 -0.026801 -0.033279 3 C 0.363428 0.363428 -0.036832 -0.036832 0.003481 -0.004952 4 N -0.028044 -0.028044 -0.002295 -0.002295 -0.000059 -0.000011 5 O 0.001656 0.001656 0.003935 0.003935 0.000005 -0.000005 6 O 0.003154 0.003154 0.000048 0.000048 0.000001 -0.000001 7 H 0.524511 -0.029139 0.004771 -0.004828 -0.000064 -0.000349 8 H -0.029139 0.524511 -0.004828 0.004771 -0.000064 0.004004 9 H 0.004771 -0.004828 0.556663 -0.033738 -0.002887 -0.004077 10 H -0.004828 0.004771 -0.033738 0.556663 -0.002887 0.004665 11 H -0.000064 -0.000064 -0.002887 -0.002887 0.548716 -0.029184 12 H -0.000349 0.004004 -0.004077 0.004665 -0.029184 0.567757 13 H 0.004004 -0.000349 0.004665 -0.004077 -0.029184 -0.032488 13 1 C 0.376977 2 C -0.033279 3 C -0.004952 4 N -0.000011 5 O -0.000005 6 O -0.000001 7 H 0.004004 8 H -0.000349 9 H 0.004665 10 H -0.004077 11 H -0.029184 12 H -0.032488 13 H 0.567757 Mulliken charges: 1 1 C -0.455489 2 C -0.263186 3 C -0.168970 4 N 0.447548 5 O -0.372823 6 O -0.373605 7 H 0.194615 8 H 0.194615 9 H 0.167021 10 H 0.167021 11 H 0.161369 12 H 0.150942 13 H 0.150942 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007765 2 C 0.070855 3 C 0.220259 4 N 0.447548 5 O -0.372823 6 O -0.373605 Electronic spatial extent (au): = 717.7802 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1385 Y= 2.0083 Z= 0.0000 Tot= 3.7260 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.3060 YY= -38.4307 ZZ= -34.0089 XY= -0.9691 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3908 YY= -0.5155 ZZ= 3.9063 XY= -0.9691 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0291 YYY= 0.6812 ZZZ= 0.0000 XYY= -1.2052 XXY= -2.8121 XXZ= 0.0000 XZZ= -5.4331 YZZ= -1.2004 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -670.1956 YYYY= -202.9645 ZZZZ= -49.3808 XXXY= -77.1941 XXXZ= 0.0000 YYYX= -80.2654 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -144.6636 XXZZ= -113.7788 YYZZ= -37.4652 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -24.2110 N-N= 2.432688220891D+02 E-N=-1.242316967855D+03 KE= 3.207353148257D+02 Symmetry A' KE= 3.060933204807D+02 Symmetry A" KE= 1.464199434492D+01 B after Tr= 0.068081 0.000000 0.016505 Rot= 0.999981 0.000000 0.006200 0.000000 Ang= 0.71 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 N,3,B3,2,A2,1,D1,0 O,4,B4,3,A3,2,D2,0 O,4,B5,3,A4,2,D3,0 H,3,B6,2,A5,1,D4,0 H,3,B7,2,A6,1,D5,0 H,2,B8,1,A7,3,D6,0 H,2,B9,1,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 Variables: B1=1.5337076 B2=1.52035028 B3=1.5149805 B4=1.22685046 B5=1.22695725 B6=1.09404051 B7=1.09404051 B8=1.09492316 B9=1.09492316 B10=1.09460631 B11=1.09655557 B12=1.09655557 A1=111.00003104 A2=113.83427357 A3=118.50128604 A4=115.97781484 A5=112.84591395 A6=112.84591395 A7=110.32329834 A8=110.32329834 A9=110.47696245 A10=111.58872947 A11=111.58872947 D1=180. D2=0. D3=180. D4=-61.01061546 D5=61.01061546 D6=121.34185496 D7=-121.34185496 D8=180. D9=-60.29074056 D10=60.29074056 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C3H7N1O2\BESSELMAN\18-Jun-20 18\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C3H7O2N\\0,1\C,-0. 0208159189,0.,0.0147837931\C,-0.0286248878,0.,1.5484715116\C,1.3879515 617,0.,2.1005368356\N,1.4551571821,0.,3.6140259544\O,0.4040244588,0.,4 .2467044205\O,2.5809024553,0.,4.1020030771\H,1.9611540132,-0.881895751 1,1.7994995174\H,1.9611540132,0.8818957511,1.7994995174\H,-0.564617321 5,0.8769357518,1.9260327919\H,-0.5646173215,-0.8769357518,1.9260327919 \H,-1.0442942657,0.,-0.3733592708\H,0.4865599436,0.8856019371,-0.38610 6533\H,0.4865599436,-0.8856019371,-0.386106533\\Version=EM64L-G09RevD. 01\State=1-A'\HF=-323.6416142\RMSD=4.868e-09\RMSF=6.921e-05\Dipole=-0. 2360394,0.,-1.4468079\Quadrupole=-0.6197763,2.9042202,-2.284444,0.,-0. 984287,0.\PG=CS [SG(C3H1N1O2),X(H6)]\\@ IN THE WOODS WE RETURN TO REASON AND FAITH. -- EMERSON Job cpu time: 0 days 0 hours 1 minutes 30.4 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jun 18 08:05:09 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/265369/Gau-8746.chk" ------- C3H7O2N ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0102086448,0.,0.0030131873 C,0,0.0023996758,0.,1.5367009059 C,0,1.4189761254,0.,2.0887662299 N,0,1.4861817458,0.,3.6022553487 O,0,0.4350490224,0.,4.2349338148 O,0,2.611927019,0.,4.0902324714 H,0,1.9921785768,-0.8818957511,1.7877289117 H,0,1.9921785768,0.8818957511,1.7877289117 H,0,-0.5335927578,0.8769357518,1.9142621862 H,0,-0.5335927578,-0.8769357518,1.9142621862 H,0,-1.0132697021,0.,-0.3851298765 H,0,0.5175845073,0.8856019371,-0.3978771387 H,0,0.5175845073,-0.8856019371,-0.3978771387 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5337 calculate D2E/DX2 analytically ! ! R2 R(1,11) 1.0946 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0966 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.0966 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5204 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0949 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.0949 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.515 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.094 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.094 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.2269 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.227 calculate D2E/DX2 analytically ! ! A1 A(2,1,11) 110.477 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 111.5887 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 111.5887 calculate D2E/DX2 analytically ! ! A4 A(11,1,12) 107.6377 calculate D2E/DX2 analytically ! ! A5 A(11,1,13) 107.6377 calculate D2E/DX2 analytically ! ! A6 A(12,1,13) 107.7284 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.0 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 110.3233 calculate D2E/DX2 analytically ! ! A9 A(1,2,10) 110.3233 calculate D2E/DX2 analytically ! ! A10 A(3,2,9) 109.3233 calculate D2E/DX2 analytically ! ! A11 A(3,2,10) 109.3233 calculate D2E/DX2 analytically ! ! A12 A(9,2,10) 106.4343 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.8343 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 112.8459 calculate D2E/DX2 analytically ! ! A15 A(2,3,8) 112.8459 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 104.5751 calculate D2E/DX2 analytically ! ! A17 A(4,3,8) 104.5751 calculate D2E/DX2 analytically ! ! A18 A(7,3,8) 107.4314 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 118.5013 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 115.9778 calculate D2E/DX2 analytically ! ! A21 A(5,4,6) 125.5209 calculate D2E/DX2 analytically ! ! D1 D(11,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(11,1,2,9) -58.6581 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,10) 58.6581 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,3) -60.2907 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,9) 61.0511 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,10) 178.3674 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) 60.2907 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,9) -178.3674 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,10) -61.0511 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -61.0106 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,8) 61.0106 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) 58.073 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,7) 177.0624 calculate D2E/DX2 analytically ! ! D15 D(9,2,3,8) -60.9164 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,4) -58.073 calculate D2E/DX2 analytically ! ! D17 D(10,2,3,7) 60.9164 calculate D2E/DX2 analytically ! ! D18 D(10,2,3,8) -177.0624 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,6) 180.0 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,5) -123.6028 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,6) 56.3972 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,5) 123.6028 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,6) -56.3972 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 0.010209 0.000000 0.003013 2 6 0 0.002400 0.000000 1.536701 3 6 0 1.418976 0.000000 2.088766 4 7 0 1.486182 0.000000 3.602255 5 8 0 0.435049 0.000000 4.234934 6 8 0 2.611927 0.000000 4.090232 7 1 0 1.992179 -0.881896 1.787729 8 1 0 1.992179 0.881896 1.787729 9 1 0 -0.533593 0.876936 1.914262 10 1 0 -0.533593 -0.876936 1.914262 11 1 0 -1.013270 0.000000 -0.385130 12 1 0 0.517585 0.885602 -0.397877 13 1 0 0.517585 -0.885602 -0.397877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533708 0.000000 3 C 2.516941 1.520350 0.000000 4 N 3.890121 2.543251 1.514980 0.000000 5 O 4.253192 2.732699 2.360963 1.226850 0.000000 6 O 4.845028 3.651049 2.330021 1.226957 2.181682 7 H 2.809120 2.190885 1.094041 2.079971 3.031700 8 H 2.809120 2.190885 1.094041 2.079971 3.031700 9 H 2.172006 1.094923 2.147555 2.774496 2.663231 10 H 2.172006 1.094923 2.147555 2.774496 2.663231 11 H 1.094606 2.173711 3.469291 4.706007 4.841757 12 H 1.096556 2.189132 2.789300 4.209932 4.717419 13 H 1.096556 2.189132 2.789300 4.209932 4.717419 6 7 8 9 10 6 O 0.000000 7 H 2.542312 0.000000 8 H 2.542312 1.763792 0.000000 9 H 3.924049 3.080425 2.528944 0.000000 10 H 3.924049 2.528944 3.080425 1.753872 0.000000 11 H 5.759420 3.812057 3.812057 2.507252 2.507252 12 H 5.031271 3.174169 2.636535 2.539889 3.091521 13 H 5.031271 2.636535 3.174169 3.091521 2.539889 11 12 13 11 H 0.000000 12 H 1.768606 0.000000 13 H 1.768606 1.771204 0.000000 Stoichiometry C3H7NO2 Framework group CS[SG(C3HNO2),X(H6)] Deg. of freedom 20 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 2.493381 0.953673 0.000000 2 6 0 1.356725 -0.076022 0.000000 3 6 0 0.000000 0.610098 0.000000 4 7 0 -1.171696 -0.350263 0.000000 5 8 0 -0.941011 -1.555230 0.000000 6 8 0 -2.286549 0.162111 0.000000 7 1 0 -0.158537 1.237833 0.881896 8 1 0 -0.158537 1.237833 -0.881896 9 1 0 1.433447 -0.727140 -0.876936 10 1 0 1.433447 -0.727140 0.876936 11 1 0 3.465632 0.450791 0.000000 12 1 0 2.453132 1.599060 -0.885602 13 1 0 2.453132 1.599060 0.885602 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4693163 1.9260414 1.6495944 Standard basis: 6-31G(d) (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 74 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 243.2688220891 Hartrees. NAtoms= 13 NActive= 13 NUniq= 10 SFac= 1.69D+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= 104 RedAO= T EigKep= 4.75D-03 NBF= 74 30 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 74 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/265369/Gau-8746.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') (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') (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=22689124. 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) = -323.641614247 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 104 NOA= 24 NOB= 24 NVA= 80 NVB= 80 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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=1111111111111 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=22640762. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 33 vectors produced by pass 0 Test12= 5.82D-15 3.03D-09 XBig12= 4.22D+01 3.77D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 5.82D-15 3.03D-09 XBig12= 2.39D+01 1.93D+00. 33 vectors produced by pass 2 Test12= 5.82D-15 3.03D-09 XBig12= 1.77D-01 6.76D-02. 33 vectors produced by pass 3 Test12= 5.82D-15 3.03D-09 XBig12= 6.38D-04 7.36D-03. 33 vectors produced by pass 4 Test12= 5.82D-15 3.03D-09 XBig12= 8.55D-07 1.72D-04. 21 vectors produced by pass 5 Test12= 5.82D-15 3.03D-09 XBig12= 4.86D-10 4.38D-06. 3 vectors produced by pass 6 Test12= 5.82D-15 3.03D-09 XBig12= 3.62D-13 8.32D-08. InvSVY: IOpt=1 It= 1 EMax= 2.68D-15 Solved reduced A of dimension 189 with 33 vectors. Isotropic polarizability for W= 0.000000 45.94 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') (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') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18547 -19.18116 -14.56929 -10.25170 -10.20767 Alpha occ. eigenvalues -- -10.19674 -1.22440 -1.05377 -0.83775 -0.75516 Alpha occ. eigenvalues -- -0.64411 -0.59655 -0.54816 -0.53832 -0.50898 Alpha occ. eigenvalues -- -0.47550 -0.43952 -0.41196 -0.39500 -0.37151 Alpha occ. eigenvalues -- -0.35894 -0.31007 -0.30110 -0.29066 Alpha virt. eigenvalues -- -0.06462 0.07177 0.09736 0.11987 0.13954 Alpha virt. eigenvalues -- 0.14873 0.16757 0.16904 0.17926 0.20436 Alpha virt. eigenvalues -- 0.23856 0.27861 0.36769 0.48335 0.51302 Alpha virt. eigenvalues -- 0.51739 0.52179 0.55818 0.59523 0.63395 Alpha virt. eigenvalues -- 0.65104 0.68737 0.73147 0.78418 0.79234 Alpha virt. eigenvalues -- 0.82901 0.84760 0.84838 0.86790 0.87877 Alpha virt. eigenvalues -- 0.89723 0.92663 0.93129 0.95419 0.96672 Alpha virt. eigenvalues -- 0.97319 1.05364 1.06472 1.11774 1.12364 Alpha virt. eigenvalues -- 1.32640 1.36215 1.40073 1.42569 1.47965 Alpha virt. eigenvalues -- 1.56211 1.58588 1.71562 1.77237 1.79574 Alpha virt. eigenvalues -- 1.81062 1.81315 1.86852 1.91023 1.92897 Alpha virt. eigenvalues -- 1.93550 1.97799 2.04148 2.04292 2.08095 Alpha virt. eigenvalues -- 2.17508 2.19133 2.31527 2.31617 2.35151 Alpha virt. eigenvalues -- 2.45594 2.51891 2.56918 2.62088 2.67778 Alpha virt. eigenvalues -- 2.84305 2.85370 2.90540 3.06544 3.65988 Alpha virt. eigenvalues -- 3.77739 3.81651 4.15126 4.29041 4.47893 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.090802 0.334706 -0.034362 0.002558 0.000724 -0.000059 2 C 0.334706 5.013714 0.326825 -0.033009 0.011011 0.005223 3 C -0.034362 0.326825 5.188659 0.223459 -0.093901 -0.088479 4 N 0.002558 -0.033009 0.223459 5.828739 0.314338 0.277127 5 O 0.000724 0.011011 -0.093901 0.314338 8.214537 -0.085062 6 O -0.000059 0.005223 -0.088479 0.277127 -0.085062 8.258453 7 H -0.000964 -0.032751 0.363428 -0.028044 0.001656 0.003154 8 H -0.000964 -0.032751 0.363428 -0.028044 0.001656 0.003154 9 H -0.034233 0.381787 -0.036832 -0.002295 0.003935 0.000048 10 H -0.034233 0.381787 -0.036832 -0.002295 0.003935 0.000048 11 H 0.377559 -0.026801 0.003481 -0.000059 0.000005 0.000001 12 H 0.376977 -0.033279 -0.004952 -0.000011 -0.000005 -0.000001 13 H 0.376977 -0.033279 -0.004952 -0.000011 -0.000005 -0.000001 7 8 9 10 11 12 1 C -0.000964 -0.000964 -0.034233 -0.034233 0.377559 0.376977 2 C -0.032751 -0.032751 0.381787 0.381787 -0.026801 -0.033279 3 C 0.363428 0.363428 -0.036832 -0.036832 0.003481 -0.004952 4 N -0.028044 -0.028044 -0.002295 -0.002295 -0.000059 -0.000011 5 O 0.001656 0.001656 0.003935 0.003935 0.000005 -0.000005 6 O 0.003154 0.003154 0.000048 0.000048 0.000001 -0.000001 7 H 0.524511 -0.029139 0.004771 -0.004828 -0.000064 -0.000349 8 H -0.029139 0.524511 -0.004828 0.004771 -0.000064 0.004004 9 H 0.004771 -0.004828 0.556663 -0.033738 -0.002887 -0.004077 10 H -0.004828 0.004771 -0.033738 0.556663 -0.002887 0.004665 11 H -0.000064 -0.000064 -0.002887 -0.002887 0.548716 -0.029184 12 H -0.000349 0.004004 -0.004077 0.004665 -0.029184 0.567757 13 H 0.004004 -0.000349 0.004665 -0.004077 -0.029184 -0.032488 13 1 C 0.376977 2 C -0.033279 3 C -0.004952 4 N -0.000011 5 O -0.000005 6 O -0.000001 7 H 0.004004 8 H -0.000349 9 H 0.004665 10 H -0.004077 11 H -0.029184 12 H -0.032488 13 H 0.567757 Mulliken charges: 1 1 C -0.455489 2 C -0.263186 3 C -0.168970 4 N 0.447548 5 O -0.372823 6 O -0.373605 7 H 0.194615 8 H 0.194615 9 H 0.167021 10 H 0.167021 11 H 0.161369 12 H 0.150942 13 H 0.150942 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007765 2 C 0.070856 3 C 0.220259 4 N 0.447548 5 O -0.372823 6 O -0.373605 APT charges: 1 1 C 0.098329 2 C 0.077362 3 C 0.194318 4 N 0.933208 5 O -0.581779 6 O -0.630082 7 H 0.002928 8 H 0.002928 9 H -0.015418 10 H -0.015418 11 H -0.021227 12 H -0.022575 13 H -0.022575 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.031952 2 C 0.046526 3 C 0.200175 4 N 0.933208 5 O -0.581779 6 O -0.630082 Electronic spatial extent (au): = 717.7802 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1385 Y= 2.0083 Z= 0.0000 Tot= 3.7260 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.3060 YY= -38.4307 ZZ= -34.0089 XY= -0.9691 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3908 YY= -0.5155 ZZ= 3.9063 XY= -0.9691 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0291 YYY= 0.6812 ZZZ= 0.0000 XYY= -1.2052 XXY= -2.8121 XXZ= 0.0000 XZZ= -5.4331 YZZ= -1.2004 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -670.1956 YYYY= -202.9645 ZZZZ= -49.3808 XXXY= -77.1941 XXXZ= 0.0000 YYYX= -80.2654 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -144.6636 XXZZ= -113.7788 YYZZ= -37.4652 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -24.2110 N-N= 2.432688220891D+02 E-N=-1.242316968703D+03 KE= 3.207353155390D+02 Symmetry A' KE= 3.060933210807D+02 Symmetry A" KE= 1.464199445831D+01 Exact polarizability: 54.561 -0.976 47.966 0.000 0.000 35.278 Approx polarizability: 74.706 -15.881 82.802 0.000 0.000 50.609 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 --- -20.1162 -2.9133 -0.0015 -0.0013 -0.0011 5.9871 Low frequencies --- 12.3243 101.8605 202.2613 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.7191134 3.4001284 299.2232402 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 -- -10.9966 101.7589 202.2600 Red. masses -- 2.2838 2.5537 3.9061 Frc consts -- 0.0002 0.0156 0.0941 IR Inten -- 1.2946 3.9957 2.7072 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.19 -0.11 0.21 0.00 2 6 0.00 0.00 -0.15 0.00 0.00 -0.17 0.15 -0.08 0.00 3 6 0.00 0.00 0.15 0.00 0.00 -0.23 0.10 -0.19 0.00 4 7 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.05 0.00 5 8 0.00 0.00 0.15 0.00 0.00 0.09 -0.22 -0.09 0.00 6 8 0.00 0.00 -0.17 0.00 0.00 0.10 0.10 0.16 0.00 7 1 0.09 -0.23 0.33 0.05 0.14 -0.32 0.13 -0.18 -0.01 8 1 -0.09 0.23 0.33 -0.05 -0.14 -0.32 0.13 -0.18 0.01 9 1 -0.08 0.22 -0.33 0.13 0.15 -0.28 0.27 -0.06 -0.01 10 1 0.08 -0.22 -0.33 -0.13 -0.15 -0.28 0.27 -0.06 0.01 11 1 0.00 0.00 -0.22 0.00 0.00 0.17 0.04 0.51 0.00 12 1 -0.08 0.23 0.18 0.10 0.22 0.35 -0.30 0.20 0.00 13 1 0.08 -0.23 0.18 -0.10 -0.22 0.35 -0.30 0.20 0.00 4 5 6 A" A' A' Frequencies -- 245.6947 347.1420 491.0115 Red. masses -- 1.0791 4.0306 5.9315 Frc consts -- 0.0384 0.2862 0.8426 IR Inten -- 0.0438 2.2789 4.3543 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.32 0.06 0.00 -0.09 -0.06 0.00 2 6 0.00 0.00 -0.07 0.11 0.21 0.00 -0.24 0.19 0.00 3 6 0.00 0.00 0.03 -0.04 0.02 0.00 -0.15 0.08 0.00 4 7 0.00 0.00 0.00 -0.09 -0.09 0.00 0.17 -0.14 0.00 5 8 0.00 0.00 0.01 -0.21 -0.11 0.00 -0.05 -0.20 0.00 6 8 0.00 0.00 0.01 -0.08 -0.04 0.00 0.34 0.17 0.00 7 1 0.05 -0.09 0.10 -0.15 -0.01 0.00 -0.31 0.03 0.00 8 1 -0.05 0.09 0.10 -0.15 -0.01 0.00 -0.31 0.03 0.00 9 1 0.00 0.07 -0.13 0.13 0.20 0.01 -0.32 0.16 0.01 10 1 0.00 -0.07 -0.13 0.13 0.20 -0.01 -0.32 0.16 -0.01 11 1 0.00 0.00 0.59 0.18 -0.22 0.00 -0.22 -0.32 0.00 12 1 0.35 -0.32 -0.23 0.50 0.06 -0.01 0.08 -0.06 0.00 13 1 -0.35 0.32 -0.23 0.50 0.06 0.01 0.08 -0.06 0.00 7 8 9 A" A' A" Frequencies -- 590.3976 704.3702 764.1816 Red. masses -- 2.9156 5.6653 1.1677 Frc consts -- 0.5988 1.6561 0.4018 IR Inten -- 2.7612 21.7196 6.1990 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.09 -0.05 0.00 0.00 0.00 0.02 2 6 0.00 0.00 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.08 3 6 0.00 0.00 0.05 0.27 0.36 0.00 0.00 0.00 0.04 4 7 0.00 0.00 0.33 0.12 0.03 0.00 0.00 0.00 -0.07 5 8 0.00 0.00 -0.12 -0.27 -0.04 0.00 0.00 0.00 0.02 6 8 0.00 0.00 -0.13 0.05 -0.24 0.00 0.00 0.00 0.02 7 1 0.12 0.53 -0.31 0.30 0.32 0.04 -0.22 0.18 -0.14 8 1 -0.12 -0.53 -0.31 0.30 0.32 -0.04 0.22 -0.18 -0.14 9 1 -0.07 0.13 -0.13 -0.20 -0.02 -0.01 -0.05 0.46 -0.28 10 1 0.07 -0.13 -0.13 -0.20 -0.02 0.01 0.05 -0.46 -0.28 11 1 0.00 0.00 0.04 0.03 0.19 0.00 0.00 0.00 -0.12 12 1 0.04 -0.01 -0.01 -0.25 -0.05 0.01 -0.18 -0.21 -0.13 13 1 -0.04 0.01 -0.01 -0.25 -0.05 -0.01 0.18 0.21 -0.13 10 11 12 A" A' A' Frequencies -- 898.8005 905.4545 948.2537 Red. masses -- 1.2599 3.7724 2.2991 Frc consts -- 0.5997 1.8222 1.2180 IR Inten -- 0.0168 19.6321 3.0091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 -0.09 0.03 0.00 0.17 0.02 0.00 2 6 0.00 0.00 0.02 -0.04 0.08 0.00 -0.01 -0.12 0.00 3 6 0.00 0.00 -0.10 -0.04 -0.24 0.00 -0.19 0.00 0.00 4 7 0.00 0.00 0.08 0.15 0.14 0.00 0.08 0.05 0.00 5 8 0.00 0.00 -0.02 -0.14 0.18 0.00 -0.06 0.07 0.00 6 8 0.00 0.00 -0.02 0.09 -0.18 0.00 0.08 -0.07 0.00 7 1 0.24 -0.27 0.14 0.03 -0.17 -0.03 -0.30 -0.01 -0.01 8 1 -0.24 0.27 0.14 0.03 -0.17 0.03 -0.30 -0.01 0.01 9 1 0.35 0.10 -0.03 0.20 0.10 0.01 -0.20 -0.16 0.01 10 1 -0.35 -0.10 -0.03 0.20 0.10 -0.01 -0.20 -0.16 -0.01 11 1 0.00 0.00 -0.21 -0.38 -0.54 0.00 0.44 0.55 0.00 12 1 -0.28 -0.28 -0.14 0.30 0.00 -0.04 -0.19 0.06 0.04 13 1 0.28 0.28 -0.14 0.30 0.00 0.04 -0.19 0.06 -0.04 13 14 15 A' A' A" Frequencies -- 1050.8535 1150.7663 1174.7883 Red. masses -- 2.6870 2.2281 1.6819 Frc consts -- 1.7483 1.7385 1.3677 IR Inten -- 0.2300 0.4359 0.0324 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.21 0.00 0.07 -0.10 0.00 0.00 0.00 0.09 2 6 0.26 0.14 0.00 -0.09 0.20 0.00 0.00 0.00 -0.14 3 6 -0.10 0.03 0.00 0.14 -0.17 0.00 0.00 0.00 0.15 4 7 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.10 5 8 -0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.00 0.02 6 8 0.01 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.02 7 1 -0.31 0.02 -0.02 0.14 -0.16 0.00 0.25 0.39 -0.09 8 1 -0.31 0.02 0.02 0.14 -0.16 0.00 -0.25 -0.39 -0.09 9 1 0.34 0.14 0.00 -0.38 0.14 0.02 0.20 -0.28 0.09 10 1 0.34 0.14 0.00 -0.38 0.14 -0.02 -0.20 0.28 0.09 11 1 0.05 0.10 0.00 0.29 0.36 0.00 0.00 0.00 -0.18 12 1 -0.37 -0.20 0.02 -0.35 -0.03 0.06 -0.20 -0.24 -0.08 13 1 -0.37 -0.20 -0.02 -0.35 -0.03 -0.06 0.20 0.24 -0.08 16 17 18 A" A' A" Frequencies -- 1276.3765 1324.8715 1336.9099 Red. masses -- 1.2617 1.3010 1.0806 Frc consts -- 1.2111 1.3454 1.1379 IR Inten -- 0.0532 8.0462 0.2503 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 -0.03 0.05 0.00 0.00 0.00 -0.04 2 6 0.00 0.00 0.10 0.10 -0.02 0.00 0.00 0.00 -0.04 3 6 0.00 0.00 0.03 0.11 0.00 0.00 0.00 0.00 0.05 4 7 0.00 0.00 -0.06 0.00 -0.01 0.00 0.00 0.00 0.03 5 8 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 7 1 0.47 0.16 0.00 -0.50 -0.14 -0.01 -0.43 -0.01 -0.02 8 1 -0.47 -0.16 0.00 -0.50 -0.14 0.01 0.43 0.01 -0.02 9 1 0.31 0.22 -0.04 -0.41 -0.10 0.01 0.55 -0.01 0.02 10 1 -0.31 -0.22 -0.04 -0.41 -0.10 -0.01 -0.55 0.01 0.02 11 1 0.00 0.00 0.18 -0.15 -0.17 0.00 0.00 0.00 0.03 12 1 0.15 0.23 0.07 0.07 -0.04 -0.06 0.07 0.09 0.02 13 1 -0.15 -0.23 0.07 0.07 -0.04 0.06 -0.07 -0.09 0.02 19 20 21 A' A' A' Frequencies -- 1400.2152 1439.6545 1447.1524 Red. masses -- 1.7997 4.7226 1.2282 Frc consts -- 2.0789 5.7670 1.5155 IR Inten -- 20.0050 95.8156 2.1123 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.00 0.04 -0.01 0.00 0.11 0.09 0.00 2 6 -0.15 -0.04 0.00 -0.12 -0.03 0.00 -0.01 -0.01 0.00 3 6 0.13 0.05 0.00 0.08 -0.04 0.00 -0.01 0.00 0.00 4 7 -0.07 -0.08 0.00 0.30 0.21 0.00 -0.01 0.00 0.00 5 8 0.00 0.09 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 6 8 0.05 -0.01 0.00 -0.24 0.07 0.00 0.01 0.00 0.00 7 1 -0.40 -0.21 0.08 -0.44 0.07 -0.16 0.03 0.05 -0.02 8 1 -0.40 -0.21 -0.08 -0.44 0.07 0.16 0.03 0.05 0.02 9 1 0.46 0.15 -0.08 0.34 0.11 -0.06 0.04 0.00 0.00 10 1 0.46 0.15 0.08 0.34 0.11 0.06 0.04 0.00 0.00 11 1 0.08 0.07 0.00 0.05 0.02 0.00 -0.22 -0.52 0.00 12 1 -0.06 0.06 0.06 -0.09 0.04 0.04 -0.48 -0.23 -0.19 13 1 -0.06 0.06 -0.06 -0.09 0.04 -0.04 -0.48 -0.23 0.19 22 23 24 A' A' A" Frequencies -- 1499.0613 1519.6993 1532.9827 Red. masses -- 1.1407 1.0557 1.0394 Frc consts -- 1.5103 1.4365 1.4392 IR Inten -- 7.8127 2.4061 7.3972 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.03 0.00 0.00 0.00 -0.05 2 6 0.02 -0.01 0.00 -0.01 0.06 0.00 0.00 0.00 -0.02 3 6 -0.04 0.07 0.00 0.01 0.02 0.00 0.00 0.00 0.00 4 7 0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.13 -0.53 0.43 -0.02 -0.05 0.04 -0.02 0.00 0.00 8 1 0.13 -0.53 -0.43 -0.02 -0.05 -0.04 0.02 0.00 0.00 9 1 -0.04 0.06 -0.06 0.08 -0.43 0.35 -0.02 -0.03 0.00 10 1 -0.04 0.06 0.06 0.08 -0.43 -0.35 0.02 0.03 0.00 11 1 -0.02 -0.04 0.00 -0.09 -0.21 0.00 0.00 0.00 0.70 12 1 -0.03 -0.01 -0.01 -0.11 0.30 0.24 -0.49 0.08 0.05 13 1 -0.03 -0.01 0.01 -0.11 0.30 -0.24 0.49 -0.08 0.05 25 26 27 A' A' A' Frequencies -- 1538.4560 1672.3103 3049.6336 Red. masses -- 1.0841 10.8165 1.0369 Frc consts -- 1.5117 17.8226 5.6817 IR Inten -- 9.1181 243.0784 22.2726 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 0.00 -0.01 0.00 0.03 0.04 0.00 2 6 0.04 -0.06 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 0.00 0.06 -0.02 0.00 0.00 0.00 0.00 4 7 -0.01 0.00 0.00 -0.43 0.57 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.07 -0.32 0.00 0.00 0.00 0.00 6 8 0.01 0.00 0.00 0.28 -0.14 0.00 0.00 0.00 0.00 7 1 0.01 0.06 -0.04 -0.26 -0.23 0.10 0.00 0.01 0.02 8 1 0.01 0.06 0.04 -0.26 -0.23 -0.10 0.00 0.01 -0.02 9 1 -0.13 0.29 -0.26 0.06 0.01 0.03 0.00 0.03 0.04 10 1 -0.13 0.29 0.26 0.06 0.01 -0.03 0.00 0.03 -0.04 11 1 -0.12 -0.29 0.00 0.03 0.04 0.00 -0.39 0.22 0.00 12 1 -0.14 0.40 0.31 -0.01 -0.03 -0.01 0.03 -0.36 0.51 13 1 -0.14 0.40 -0.31 -0.01 -0.03 0.01 0.03 -0.36 -0.51 28 29 30 A' A' A" Frequencies -- 3076.8350 3093.4675 3101.1995 Red. masses -- 1.0608 1.0592 1.1030 Frc consts -- 5.9169 5.9718 6.2502 IR Inten -- 7.9627 7.5705 4.9787 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.07 2 6 0.01 -0.07 0.00 0.00 -0.02 0.00 0.00 0.00 -0.06 3 6 0.00 0.02 0.00 0.02 -0.06 0.00 0.00 0.00 0.01 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.09 -0.14 -0.10 0.38 0.56 0.01 -0.06 -0.08 8 1 0.02 -0.09 0.14 -0.10 0.38 -0.56 -0.01 0.06 -0.08 9 1 -0.05 0.39 0.55 -0.01 0.09 0.13 -0.03 0.26 0.34 10 1 -0.05 0.39 -0.55 -0.01 0.09 -0.13 0.03 -0.26 0.34 11 1 0.11 -0.06 0.00 0.07 -0.03 0.00 0.00 0.00 0.02 12 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.03 0.33 -0.44 13 1 0.00 0.00 0.00 0.00 0.01 0.01 0.03 -0.33 -0.44 31 32 33 A" A' A" Frequencies -- 3121.8315 3128.0174 3145.5673 Red. masses -- 1.1046 1.1009 1.1067 Frc consts -- 6.3429 6.3464 6.4518 IR Inten -- 23.7101 27.0801 19.5084 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 -0.07 0.06 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.06 0.00 0.01 0.00 0.00 0.00 0.04 3 6 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.08 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 0.18 0.24 0.00 -0.01 -0.02 0.09 -0.36 -0.50 8 1 0.04 -0.18 0.24 0.00 -0.01 0.02 -0.09 0.36 -0.50 9 1 0.03 -0.28 -0.38 0.01 -0.06 -0.08 0.02 -0.18 -0.24 10 1 -0.03 0.28 -0.38 0.01 -0.06 0.08 -0.02 0.18 -0.24 11 1 0.00 0.00 0.01 0.78 -0.41 0.00 0.00 0.00 0.00 12 1 -0.02 0.25 -0.34 0.00 -0.17 0.26 0.00 0.07 -0.09 13 1 0.02 -0.25 -0.34 0.00 -0.17 -0.26 0.00 -0.07 -0.09 ------------------- - 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 7 and mass 14.00307 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 1 and mass 1.00783 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 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 89.04768 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 190.588333 937.020998 1094.051496 X 0.958780 -0.284149 0.000000 Y 0.284149 0.958780 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.45445 0.09244 0.07917 Rotational constants (GHZ): 9.46932 1.92604 1.64959 1 imaginary frequencies ignored. Zero-point vibrational energy 282797.0 (Joules/Mol) 67.59012 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 146.41 291.01 353.50 499.46 706.46 (Kelvin) 849.45 1013.43 1099.49 1293.17 1302.75 1364.32 1511.94 1655.69 1690.26 1836.42 1906.19 1923.51 2014.59 2071.34 2082.13 2156.81 2186.51 2205.62 2213.49 2406.08 4387.74 4426.87 4450.80 4461.93 4491.61 4500.51 4525.76 Zero-point correction= 0.107712 (Hartree/Particle) Thermal correction to Energy= 0.113580 Thermal correction to Enthalpy= 0.114524 Thermal correction to Gibbs Free Energy= 0.077918 Sum of electronic and zero-point Energies= -323.533903 Sum of electronic and thermal Energies= -323.528035 Sum of electronic and thermal Enthalpies= -323.527090 Sum of electronic and thermal Free Energies= -323.563696 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 71.272 20.204 77.043 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.372 Rotational 0.889 2.981 26.771 Vibrational 69.495 14.242 10.899 Vibration 1 0.604 1.948 3.420 Vibration 2 0.639 1.837 2.112 Vibration 3 0.660 1.770 1.761 Vibration 4 0.725 1.581 1.179 Vibration 5 0.847 1.270 0.681 Vibration 6 0.948 1.052 0.466 Q Log10(Q) Ln(Q) Total Bot 0.144598D-35 -35.839838 -82.524276 Total V=0 0.505828D+14 13.704003 31.554632 Vib (Bot) 0.276685D-48 -48.558015 -111.808961 Vib (Bot) 1 0.201611D+01 0.304515 0.701171 Vib (Bot) 2 0.984981D+00 -0.006572 -0.015133 Vib (Bot) 3 0.795975D+00 -0.099100 -0.228187 Vib (Bot) 4 0.532465D+00 -0.273709 -0.630239 Vib (Bot) 5 0.337384D+00 -0.471875 -1.086533 Vib (Bot) 6 0.255408D+00 -0.592765 -1.364892 Vib (V=0) 0.967889D+01 0.985825 2.269947 Vib (V=0) 1 0.257719D+01 0.411146 0.946699 Vib (V=0) 2 0.160462D+01 0.205372 0.472888 Vib (V=0) 3 0.143999D+01 0.158359 0.364635 Vib (V=0) 4 0.123042D+01 0.090055 0.207358 Vib (V=0) 5 0.110318D+01 0.042647 0.098198 Vib (V=0) 6 0.106146D+01 0.025902 0.059642 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.330285D+08 7.518889 17.312882 Rotational 0.158230D+06 5.199288 11.971803 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024935 0.000000000 -0.000047249 2 6 -0.000111164 0.000000000 0.000090287 3 6 0.000161447 0.000000000 -0.000182119 4 7 -0.000198438 0.000000000 0.000163551 5 8 0.000122873 0.000000000 -0.000098933 6 8 0.000066780 0.000000000 0.000007862 7 1 -0.000029918 -0.000011131 0.000021626 8 1 -0.000029918 0.000011131 0.000021626 9 1 0.000004044 0.000027425 -0.000015902 10 1 0.000004044 -0.000027425 -0.000015902 11 1 0.000016325 0.000000000 0.000056164 12 1 0.000009431 0.000000376 -0.000000506 13 1 0.000009431 -0.000000376 -0.000000506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198438 RMS 0.000069198 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000150523 RMS 0.000031911 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 --- 0.00002 0.00222 0.00274 0.03550 0.03987 Eigenvalues --- 0.04214 0.04274 0.04735 0.04809 0.07014 Eigenvalues --- 0.07092 0.08095 0.10379 0.12693 0.13294 Eigenvalues --- 0.14019 0.16510 0.19244 0.21390 0.24299 Eigenvalues --- 0.25206 0.29207 0.30990 0.33513 0.33781 Eigenvalues --- 0.33890 0.34170 0.34564 0.34820 0.34880 Eigenvalues --- 0.38273 0.62089 0.79700 Angle between quadratic step and forces= 51.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024462 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 3.93D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89829 0.00000 0.00000 0.00012 0.00012 2.89840 R2 2.06851 -0.00004 0.00000 -0.00011 -0.00011 2.06839 R3 2.07219 0.00001 0.00000 0.00001 0.00001 2.07220 R4 2.07219 0.00001 0.00000 0.00001 0.00001 2.07220 R5 2.87305 0.00005 0.00000 0.00020 0.00020 2.87325 R6 2.06910 0.00001 0.00000 0.00001 0.00001 2.06912 R7 2.06910 0.00001 0.00000 0.00001 0.00001 2.06912 R8 2.86290 0.00008 0.00000 0.00059 0.00059 2.86348 R9 2.06744 -0.00001 0.00000 -0.00008 -0.00008 2.06736 R10 2.06744 -0.00001 0.00000 -0.00008 -0.00008 2.06736 R11 2.31841 -0.00015 0.00000 -0.00027 -0.00027 2.31814 R12 2.31861 0.00006 0.00000 0.00010 0.00010 2.31871 A1 1.92819 -0.00006 0.00000 -0.00036 -0.00036 1.92783 A2 1.94759 0.00001 0.00000 0.00002 0.00002 1.94761 A3 1.94759 0.00001 0.00000 0.00002 0.00002 1.94761 A4 1.87863 0.00003 0.00000 0.00019 0.00019 1.87883 A5 1.87863 0.00003 0.00000 0.00019 0.00019 1.87883 A6 1.88022 -0.00001 0.00000 -0.00005 -0.00005 1.88017 A7 1.93732 -0.00003 0.00000 -0.00017 -0.00017 1.93714 A8 1.92550 0.00000 0.00000 -0.00016 -0.00016 1.92534 A9 1.92550 0.00000 0.00000 -0.00016 -0.00016 1.92534 A10 1.90805 0.00001 0.00000 0.00006 0.00006 1.90811 A11 1.90805 0.00001 0.00000 0.00006 0.00006 1.90811 A12 1.85763 0.00001 0.00000 0.00042 0.00042 1.85805 A13 1.98678 -0.00008 0.00000 -0.00054 -0.00054 1.98624 A14 1.96953 0.00002 0.00000 0.00006 0.00006 1.96959 A15 1.96953 0.00002 0.00000 0.00006 0.00006 1.96959 A16 1.82518 0.00002 0.00000 -0.00010 -0.00010 1.82508 A17 1.82518 0.00002 0.00000 -0.00010 -0.00010 1.82508 A18 1.87503 0.00001 0.00000 0.00067 0.00067 1.87570 A19 2.06824 -0.00003 0.00000 -0.00003 -0.00003 2.06821 A20 2.02419 0.00000 0.00000 -0.00008 -0.00008 2.02411 A21 2.19075 0.00003 0.00000 0.00011 0.00011 2.19086 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02378 0.00000 0.00000 -0.00016 -0.00016 -1.02393 D3 1.02378 0.00000 0.00000 0.00016 0.00016 1.02393 D4 -1.05227 0.00000 0.00000 0.00002 0.00002 -1.05225 D5 1.06554 0.00000 0.00000 -0.00014 -0.00014 1.06540 D6 3.11310 0.00000 0.00000 0.00017 0.00017 3.11327 D7 1.05227 0.00000 0.00000 -0.00002 -0.00002 1.05225 D8 -3.11310 0.00000 0.00000 -0.00017 -0.00017 -3.11327 D9 -1.06554 0.00000 0.00000 0.00014 0.00014 -1.06540 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.06484 -0.00002 0.00000 -0.00049 -0.00049 -1.06532 D12 1.06484 0.00002 0.00000 0.00049 0.00049 1.06532 D13 1.01356 0.00001 0.00000 0.00028 0.00028 1.01385 D14 3.09032 -0.00001 0.00000 -0.00020 -0.00020 3.09012 D15 -1.06319 0.00003 0.00000 0.00077 0.00077 -1.06242 D16 -1.01356 -0.00001 0.00000 -0.00028 -0.00028 -1.01385 D17 1.06319 -0.00003 0.00000 -0.00077 -0.00077 1.06242 D18 -3.09032 0.00001 0.00000 0.00020 0.00020 -3.09012 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -2.15728 0.00002 0.00000 0.00033 0.00033 -2.15695 D22 0.98432 0.00002 0.00000 0.00033 0.00033 0.98465 D23 2.15728 -0.00002 0.00000 -0.00033 -0.00033 2.15695 D24 -0.98432 -0.00002 0.00000 -0.00033 -0.00033 -0.98465 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000879 0.001800 YES RMS Displacement 0.000245 0.001200 YES Predicted change in Energy=-1.559350D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5337 -DE/DX = 0.0 ! ! R2 R(1,11) 1.0946 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0966 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0966 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5204 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0949 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0949 -DE/DX = 0.0 ! ! R8 R(3,4) 1.515 -DE/DX = 0.0001 ! ! R9 R(3,7) 1.094 -DE/DX = 0.0 ! ! R10 R(3,8) 1.094 -DE/DX = 0.0 ! ! R11 R(4,5) 1.2269 -DE/DX = -0.0002 ! ! R12 R(4,6) 1.227 -DE/DX = 0.0001 ! ! A1 A(2,1,11) 110.477 -DE/DX = -0.0001 ! ! A2 A(2,1,12) 111.5887 -DE/DX = 0.0 ! ! A3 A(2,1,13) 111.5887 -DE/DX = 0.0 ! ! A4 A(11,1,12) 107.6377 -DE/DX = 0.0 ! ! A5 A(11,1,13) 107.6377 -DE/DX = 0.0 ! ! A6 A(12,1,13) 107.7284 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.0 -DE/DX = 0.0 ! ! A8 A(1,2,9) 110.3233 -DE/DX = 0.0 ! ! A9 A(1,2,10) 110.3233 -DE/DX = 0.0 ! ! A10 A(3,2,9) 109.3233 -DE/DX = 0.0 ! ! A11 A(3,2,10) 109.3233 -DE/DX = 0.0 ! ! A12 A(9,2,10) 106.4343 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.8343 -DE/DX = -0.0001 ! ! A14 A(2,3,7) 112.8459 -DE/DX = 0.0 ! ! A15 A(2,3,8) 112.8459 -DE/DX = 0.0 ! ! A16 A(4,3,7) 104.5751 -DE/DX = 0.0 ! ! A17 A(4,3,8) 104.5751 -DE/DX = 0.0 ! ! A18 A(7,3,8) 107.4314 -DE/DX = 0.0 ! ! A19 A(3,4,5) 118.5013 -DE/DX = 0.0 ! ! A20 A(3,4,6) 115.9778 -DE/DX = 0.0 ! ! A21 A(5,4,6) 125.5209 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(11,1,2,9) -58.6581 -DE/DX = 0.0 ! ! D3 D(11,1,2,10) 58.6581 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) -60.2907 -DE/DX = 0.0 ! ! D5 D(12,1,2,9) 61.0511 -DE/DX = 0.0 ! ! D6 D(12,1,2,10) 178.3674 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) 60.2907 -DE/DX = 0.0 ! ! D8 D(13,1,2,9) -178.3674 -DE/DX = 0.0 ! ! D9 D(13,1,2,10) -61.0511 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -61.0106 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) 61.0106 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 58.073 -DE/DX = 0.0 ! ! D14 D(9,2,3,7) 177.0624 -DE/DX = 0.0 ! ! D15 D(9,2,3,8) -60.9164 -DE/DX = 0.0 ! ! D16 D(10,2,3,4) -58.073 -DE/DX = 0.0 ! ! D17 D(10,2,3,7) 60.9164 -DE/DX = 0.0 ! ! D18 D(10,2,3,8) -177.0624 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) 180.0 -DE/DX = 0.0 ! ! D21 D(7,3,4,5) -123.6028 -DE/DX = 0.0 ! ! D22 D(7,3,4,6) 56.3972 -DE/DX = 0.0 ! ! D23 D(8,3,4,5) 123.6028 -DE/DX = 0.0 ! ! D24 D(8,3,4,6) -56.3972 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C3H7N1O2\BESSELMAN\18-Jun-20 18\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C3H7O2N\\0,1\C,0.0102086448,0.,0.0030131873\C,0.0023996758,0.,1. 5367009059\C,1.4189761254,0.,2.0887662299\N,1.4861817458,0.,3.60225534 87\O,0.4350490224,0.,4.2349338148\O,2.611927019,0.,4.0902324714\H,1.99 21785768,-0.8818957511,1.7877289117\H,1.9921785768,0.8818957511,1.7877 289117\H,-0.5335927578,0.8769357518,1.9142621862\H,-0.5335927578,-0.87 69357518,1.9142621862\H,-1.0132697021,0.,-0.3851298765\H,0.5175845073, 0.8856019371,-0.3978771387\H,0.5175845073,-0.8856019371,-0.3978771387\ \Version=EM64L-G09RevD.01\State=1-A'\HF=-323.6416142\RMSD=2.515e-09\RM SF=6.920e-05\ZeroPoint=0.1077117\Thermal=0.1135797\Dipole=-0.2360394,0 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IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 1 minutes 25.4 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jun 18 08:06:36 2018.