Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/416867/Gau-6094.inp" -scrdir="/scratch/webmo-13362/416867/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 6095. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Sep-2019 ****************************************** %NProcShared=2 Will use up to 2 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 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=2,25=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; 1/18=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=2,25=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; 1/18=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 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 O 6 B6 1 A5 2 D4 0 H 7 B7 6 A6 1 D5 0 O 6 B8 1 A7 2 D6 0 N 1 B9 2 A8 3 D7 0 H 10 B10 1 A9 2 D8 0 H 10 B11 1 A10 2 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.54 B6 1.5 B7 1.05 B8 1.275 B9 1.52 B10 1.07 B11 1.07 B12 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 120. A6 120. A7 120. A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 D1 120. D2 -120. D3 -180. D4 -56.85671 D5 180. D6 123.14329 D7 -60. D8 -176. D9 -56. D10 60. 8 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(1,6) 1.54 estimate D2E/DX2 ! ! R3 R(1,10) 1.52 estimate D2E/DX2 ! ! R4 R(1,13) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.09 estimate D2E/DX2 ! ! R6 R(2,4) 1.09 estimate D2E/DX2 ! ! R7 R(2,5) 1.09 estimate D2E/DX2 ! ! R8 R(6,7) 1.5 estimate D2E/DX2 ! ! R9 R(6,9) 1.275 estimate D2E/DX2 ! ! R10 R(7,8) 1.05 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,13) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,13) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A14 A(1,6,9) 120.0 estimate D2E/DX2 ! ! A15 A(7,6,9) 120.0 estimate D2E/DX2 ! ! A16 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A17 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A18 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A19 A(11,10,12) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 60.0 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -180.0 estimate D2E/DX2 ! ! D7 D(13,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(13,1,2,4) 180.0 estimate D2E/DX2 ! ! D9 D(13,1,2,5) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) -56.8567 estimate D2E/DX2 ! ! D11 D(2,1,6,9) 123.1433 estimate D2E/DX2 ! ! D12 D(10,1,6,7) -176.8567 estimate D2E/DX2 ! ! D13 D(10,1,6,9) 3.1433 estimate D2E/DX2 ! ! D14 D(13,1,6,7) 63.1433 estimate D2E/DX2 ! ! D15 D(13,1,6,9) -116.8567 estimate D2E/DX2 ! ! D16 D(2,1,10,11) -176.0 estimate D2E/DX2 ! ! D17 D(2,1,10,12) -56.0 estimate D2E/DX2 ! ! D18 D(6,1,10,11) -56.0 estimate D2E/DX2 ! ! D19 D(6,1,10,12) 64.0 estimate D2E/DX2 ! ! D20 D(13,1,10,11) 64.0 estimate D2E/DX2 ! ! D21 D(13,1,10,12) -176.0 estimate D2E/DX2 ! ! D22 D(1,6,7,8) 180.0 estimate D2E/DX2 ! ! D23 D(9,6,7,8) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 64 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 1 0 1.027662 0.000000 1.903333 4 1 0 -0.513831 0.889981 1.903333 5 1 0 -0.513831 -0.889981 1.903333 6 6 0 -1.451926 0.000000 -0.513333 7 8 0 -2.395776 -1.087692 -0.093723 8 1 0 -3.385725 -1.087692 -0.443723 9 8 0 -1.851735 0.924538 -1.295002 10 7 0 0.716535 1.241075 -0.506667 11 1 0 0.656002 1.276970 -1.574350 12 1 0 0.254399 2.113307 -0.093701 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 H 2.163046 1.090000 0.000000 4 H 2.163046 1.090000 1.779963 0.000000 5 H 2.163046 1.090000 1.779963 1.779963 0.000000 6 C 1.540000 2.514809 3.462461 2.740870 2.740870 7 O 2.632793 3.097074 4.109894 3.382476 2.751189 8 H 3.583727 4.072022 5.115636 4.203289 3.714235 9 O 2.441460 3.510119 4.401710 3.467064 3.913032 10 N 1.520000 2.498506 2.728583 2.728583 3.444314 11 H 2.130626 3.429310 3.723313 3.689519 4.261275 12 H 2.130626 2.683238 3.008679 2.464721 3.687556 13 H 1.090000 2.163046 2.488748 3.059760 2.488748 6 7 8 9 10 6 C 0.000000 7 O 1.500000 0.000000 8 H 2.219797 1.050000 0.000000 9 O 1.275000 2.405852 2.669621 0.000000 10 N 2.498506 3.908984 4.717590 2.705121 0.000000 11 H 2.683238 4.134879 4.817209 2.547741 1.070000 12 H 2.748400 4.155698 4.859981 2.700388 1.070000 13 H 2.163046 2.928752 3.905393 3.123522 2.145468 11 12 13 11 H 0.000000 12 H 1.747303 0.000000 13 H 2.486453 3.026508 0.000000 Stoichiometry C3H7NO2 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699127 0.188648 0.450701 2 6 0 1.127013 1.427922 -0.357205 3 1 0 2.142558 1.709952 -0.079307 4 1 0 1.092473 1.197220 -1.421951 5 1 0 0.448863 2.253743 -0.142188 6 6 0 -0.735680 -0.209815 0.058074 7 8 0 -1.852389 0.782979 0.189674 8 1 0 -2.830666 0.511299 -0.078027 9 8 0 -0.974385 -1.383588 -0.378850 10 7 0 1.644805 -0.962955 0.150861 11 1 0 1.307257 -1.842840 0.657579 12 1 0 1.663644 -1.143702 -0.903594 13 1 0 0.733668 0.419350 1.515447 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7568341 3.0207922 2.0381911 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 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 240.2877218059 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 104 RedAO= T EigKep= 3.31D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 canonical form, NReq=16771494. 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) = -323.697247195 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0116 ********************************************************************** 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 -- -19.18800 -19.14933 -14.33045 -10.33501 -10.24980 Alpha occ. eigenvalues -- -10.19032 -1.04200 -0.97773 -0.87100 -0.75118 Alpha occ. eigenvalues -- -0.65753 -0.57489 -0.50577 -0.48101 -0.46226 Alpha occ. eigenvalues -- -0.43288 -0.41405 -0.39503 -0.38016 -0.36373 Alpha occ. eigenvalues -- -0.35992 -0.30589 -0.27199 -0.24492 Alpha virt. eigenvalues -- -0.02208 0.03284 0.07523 0.12157 0.12520 Alpha virt. eigenvalues -- 0.14942 0.15880 0.17035 0.18137 0.20080 Alpha virt. eigenvalues -- 0.22437 0.29706 0.35085 0.50978 0.52434 Alpha virt. eigenvalues -- 0.53954 0.55450 0.60173 0.61521 0.63586 Alpha virt. eigenvalues -- 0.70070 0.70843 0.72183 0.77428 0.78184 Alpha virt. eigenvalues -- 0.83471 0.86646 0.86920 0.87239 0.88781 Alpha virt. eigenvalues -- 0.90270 0.91968 0.92778 0.96590 0.98680 Alpha virt. eigenvalues -- 1.01828 1.05402 1.09020 1.14413 1.23498 Alpha virt. eigenvalues -- 1.33344 1.37969 1.40315 1.44793 1.55927 Alpha virt. eigenvalues -- 1.60124 1.65574 1.67556 1.73182 1.75210 Alpha virt. eigenvalues -- 1.76405 1.78255 1.83981 1.89089 1.91307 Alpha virt. eigenvalues -- 1.94605 1.99212 2.04100 2.07468 2.10213 Alpha virt. eigenvalues -- 2.16312 2.21898 2.24809 2.29704 2.33766 Alpha virt. eigenvalues -- 2.38236 2.45146 2.51102 2.54625 2.56562 Alpha virt. eigenvalues -- 2.72913 2.77980 2.91872 2.96916 3.67900 Alpha virt. eigenvalues -- 3.81702 3.98258 4.20201 4.27505 4.54249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.997905 0.352034 -0.027813 -0.034475 -0.030544 0.279476 2 C 0.352034 5.103962 0.371932 0.375877 0.369367 -0.043756 3 H -0.027813 0.371932 0.534931 -0.028839 -0.024524 0.004645 4 H -0.034475 0.375877 -0.028839 0.558325 -0.026247 -0.005412 5 H -0.030544 0.369367 -0.024524 -0.026247 0.533027 -0.001759 6 C 0.279476 -0.043756 0.004645 -0.005412 -0.001759 4.563783 7 O -0.054753 0.002752 0.000008 0.000039 0.004630 0.199867 8 H 0.003619 -0.000130 0.000006 -0.000047 -0.000114 0.000886 9 O -0.074464 -0.000192 -0.000052 0.000630 0.000106 0.517712 10 N 0.342023 -0.051975 0.001976 -0.004127 0.003534 -0.049263 11 H -0.038076 0.005363 -0.000090 -0.000024 -0.000190 0.000948 12 H -0.036578 -0.005187 -0.000540 0.005883 -0.000132 -0.001892 13 H 0.372641 -0.033467 -0.005570 0.005114 -0.001959 -0.044121 7 8 9 10 11 12 1 C -0.054753 0.003619 -0.074464 0.342023 -0.038076 -0.036578 2 C 0.002752 -0.000130 -0.000192 -0.051975 0.005363 -0.005187 3 H 0.000008 0.000006 -0.000052 0.001976 -0.000090 -0.000540 4 H 0.000039 -0.000047 0.000630 -0.004127 -0.000024 0.005883 5 H 0.004630 -0.000114 0.000106 0.003534 -0.000190 -0.000132 6 C 0.199867 0.000886 0.517712 -0.049263 0.000948 -0.001892 7 O 8.342809 0.203389 -0.067020 0.001381 0.000118 0.000068 8 H 0.203389 0.378054 0.004868 -0.000086 -0.000007 -0.000006 9 O -0.067020 0.004868 8.081647 -0.017948 0.007443 0.004602 10 N 0.001381 -0.000086 -0.017948 6.896917 0.301947 0.300621 11 H 0.000118 -0.000007 0.007443 0.301947 0.442575 -0.025819 12 H 0.000068 -0.000006 0.004602 0.300621 -0.025819 0.453268 13 H 0.002519 -0.000214 0.000737 -0.035984 -0.001914 0.005099 13 1 C 0.372641 2 C -0.033467 3 H -0.005570 4 H 0.005114 5 H -0.001959 6 C -0.044121 7 O 0.002519 8 H -0.000214 9 O 0.000737 10 N -0.035984 11 H -0.001914 12 H 0.005099 13 H 0.555697 Mulliken charges: 1 1 C -0.050994 2 C -0.446581 3 H 0.173930 4 H 0.153301 5 H 0.174806 6 C 0.578884 7 O -0.635806 8 H 0.409782 9 O -0.458068 10 N -0.689016 11 H 0.307727 12 H 0.300612 13 H 0.181422 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130428 2 C 0.055456 6 C 0.578884 7 O -0.226024 9 O -0.458068 10 N -0.080677 Electronic spatial extent (au): = 614.8125 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6513 Y= 1.0761 Z= 0.0060 Tot= 1.2578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.4357 YY= -37.8544 ZZ= -34.1862 XY= -1.0183 XZ= -0.9846 YZ= -1.2730 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0564 YY= -2.3623 ZZ= 1.3059 XY= -1.0183 XZ= -0.9846 YZ= -1.2730 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.2829 YYY= -4.7506 ZZZ= -0.4824 XYY= 6.4542 XXY= 5.4414 XXZ= -6.3036 XZZ= 0.3035 YZZ= -2.8326 YYZ= 2.5047 XYZ= 3.7375 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -344.7692 YYYY= -264.7842 ZZZZ= -66.4813 XXXY= -4.8722 XXXZ= -2.1795 YYYX= -14.7511 YYYZ= -2.6518 ZZZX= -0.5956 ZZZY= 2.8220 XXYY= -115.7139 XXZZ= -79.2519 YYZZ= -55.5083 XXYZ= 1.4010 YYXZ= -0.0459 ZZXY= -3.5288 N-N= 2.402877218059D+02 E-N=-1.237234998179D+03 KE= 3.200007860509D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.003451030 0.028669594 0.001979385 2 6 0.002394313 -0.004525540 -0.008709082 3 1 0.001661300 0.001158136 0.001034932 4 1 -0.001400334 0.001942803 0.003583805 5 1 -0.001774404 -0.000601294 0.002812801 6 6 -0.088161490 0.036091988 -0.062775389 7 8 0.015564201 0.026903945 -0.013049814 8 1 0.059215324 0.019900677 0.007218555 9 8 0.021936940 -0.072052331 0.058444451 10 7 -0.013973613 -0.007844965 -0.005427768 11 1 -0.004372707 0.003293597 0.039267354 12 1 0.010705077 -0.031602592 -0.020881445 13 1 0.001656421 -0.001334018 -0.003497786 ------------------------------------------------------------------- Cartesian Forces: Max 0.088161490 RMS 0.028462570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094956864 RMS 0.022864786 Search for a local minimum. Step number 1 out of a maximum of 64 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 0.00237 0.00237 0.00270 0.00369 Eigenvalues --- 0.03835 0.04718 0.05010 0.05720 0.05720 Eigenvalues --- 0.06014 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16823 0.17915 0.25000 Eigenvalues --- 0.25000 0.28519 0.28519 0.30367 0.32377 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.37230 Eigenvalues --- 0.37230 0.39877 0.74643 RFO step: Lambda=-6.54069995D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.726 Iteration 1 RMS(Cart)= 0.07215758 RMS(Int)= 0.00210397 Iteration 2 RMS(Cart)= 0.00208094 RMS(Int)= 0.00015682 Iteration 3 RMS(Cart)= 0.00000914 RMS(Int)= 0.00015673 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00128 0.00000 -0.00265 -0.00265 2.90753 R2 2.91018 -0.00468 0.00000 -0.00969 -0.00969 2.90049 R3 2.87238 -0.03744 0.00000 -0.07367 -0.07367 2.79871 R4 2.05980 0.00304 0.00000 0.00533 0.00533 2.06513 R5 2.05980 0.00191 0.00000 0.00336 0.00336 2.06316 R6 2.05980 0.00344 0.00000 0.00604 0.00604 2.06584 R7 2.05980 0.00226 0.00000 0.00398 0.00398 2.06378 R8 2.83459 -0.08262 0.00000 -0.15417 -0.15417 2.68042 R9 2.40940 -0.09496 0.00000 -0.08494 -0.08494 2.32446 R10 1.98421 -0.05823 0.00000 -0.09111 -0.09111 1.89311 R11 2.02201 -0.03882 0.00000 -0.06441 -0.06441 1.95760 R12 2.02201 -0.03844 0.00000 -0.06378 -0.06378 1.95823 A1 1.91063 -0.00039 0.00000 0.00477 0.00457 1.91520 A2 1.91063 -0.00133 0.00000 0.00118 0.00094 1.91157 A3 1.91063 0.00137 0.00000 -0.00007 -0.00009 1.91054 A4 1.91063 0.00639 0.00000 0.02594 0.02589 1.93653 A5 1.91063 -0.00279 0.00000 -0.01393 -0.01380 1.89683 A6 1.91063 -0.00325 0.00000 -0.01789 -0.01780 1.89284 A7 1.91063 -0.00036 0.00000 -0.00111 -0.00111 1.90952 A8 1.91063 0.00298 0.00000 0.00905 0.00903 1.91966 A9 1.91063 0.00272 0.00000 0.00928 0.00925 1.91988 A10 1.91063 -0.00179 0.00000 -0.00680 -0.00680 1.90383 A11 1.91063 -0.00066 0.00000 -0.00101 -0.00102 1.90961 A12 1.91063 -0.00289 0.00000 -0.00940 -0.00945 1.90119 A13 2.09440 -0.03484 0.00000 -0.08022 -0.08023 2.01417 A14 2.09440 0.02760 0.00000 0.06354 0.06354 2.15793 A15 2.09440 0.00725 0.00000 0.01668 0.01668 2.11108 A16 2.09440 -0.04709 0.00000 -0.15172 -0.15172 1.94268 A17 1.91063 -0.00102 0.00000 -0.01171 -0.01206 1.89857 A18 1.91063 -0.00416 0.00000 -0.02181 -0.02217 1.88847 A19 1.91063 -0.00410 0.00000 -0.03005 -0.03083 1.87980 D1 3.14159 -0.00276 0.00000 -0.01374 -0.01372 3.12787 D2 -1.04720 -0.00334 0.00000 -0.01721 -0.01721 -1.06441 D3 1.04720 -0.00339 0.00000 -0.01750 -0.01748 1.02972 D4 -1.04720 0.00402 0.00000 0.02167 0.02166 -1.02554 D5 1.04720 0.00343 0.00000 0.01820 0.01817 1.06537 D6 3.14159 0.00338 0.00000 0.01790 0.01790 -3.12369 D7 1.04720 0.00006 0.00000 0.00044 0.00044 1.04764 D8 3.14159 -0.00052 0.00000 -0.00303 -0.00305 3.13855 D9 -1.04720 -0.00057 0.00000 -0.00332 -0.00332 -1.05052 D10 -0.99234 0.00081 0.00000 0.00907 0.00916 -0.98317 D11 2.14926 0.00039 0.00000 0.00462 0.00468 2.15394 D12 -3.08673 -0.00123 0.00000 -0.01118 -0.01126 -3.09800 D13 0.05486 -0.00165 0.00000 -0.01563 -0.01575 0.03911 D14 1.10206 0.00054 0.00000 0.00337 0.00340 1.10546 D15 -2.03953 0.00012 0.00000 -0.00108 -0.00108 -2.04061 D16 -3.07178 0.00273 0.00000 0.01650 0.01625 -3.05553 D17 -0.97738 -0.00546 0.00000 -0.04084 -0.04065 -1.01804 D18 -0.97738 0.00535 0.00000 0.03894 0.03881 -0.93857 D19 1.11701 -0.00284 0.00000 -0.01839 -0.01809 1.09892 D20 1.11701 0.00386 0.00000 0.02681 0.02654 1.14355 D21 -3.07178 -0.00433 0.00000 -0.03052 -0.03036 -3.10214 D22 3.14159 -0.00025 0.00000 -0.00269 -0.00265 3.13895 D23 0.00000 0.00016 0.00000 0.00176 0.00171 0.00171 Item Value Threshold Converged? Maximum Force 0.094957 0.000450 NO RMS Force 0.022865 0.000300 NO Maximum Displacement 0.332174 0.001800 NO RMS Displacement 0.072074 0.001200 NO Predicted change in Energy=-3.344491D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027038 0.016577 -0.011979 2 6 0 -0.022920 0.001322 1.526540 3 1 0 1.007732 -0.012921 1.886441 4 1 0 -0.523217 0.894295 1.910442 5 1 0 -0.547537 -0.883762 1.892731 6 6 0 -1.473150 0.016828 -0.526366 7 8 0 -2.280905 -1.056806 -0.071673 8 1 0 -3.209946 -0.995330 -0.441380 9 8 0 -1.929064 0.877619 -1.277506 10 7 0 0.707911 1.207320 -0.497149 11 1 0 0.627063 1.251609 -1.528954 12 1 0 0.249183 2.051357 -0.108584 13 1 0 0.477491 -0.877582 -0.386395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538600 0.000000 3 H 2.162318 1.091776 0.000000 4 H 2.170780 1.093198 1.779725 0.000000 5 H 2.170127 1.092105 1.782488 1.778312 0.000000 6 C 1.534872 2.513529 3.460824 2.758688 2.742235 7 O 2.497124 2.961826 3.967246 3.290144 2.625527 8 H 3.367380 3.875972 4.916573 4.039835 3.542449 9 O 2.441445 3.501993 4.407765 3.484207 3.880913 10 N 1.481016 2.466548 2.694510 2.722160 3.414718 11 H 2.062611 3.364778 3.661812 3.644209 4.200883 12 H 2.055713 2.636345 2.969304 2.451909 3.640735 13 H 1.092821 2.163840 2.488891 3.068620 2.499027 6 7 8 9 10 6 C 0.000000 7 O 1.418416 0.000000 8 H 2.012001 1.001788 0.000000 9 O 1.230053 2.306475 2.418203 0.000000 10 N 2.484985 3.773635 4.494929 2.769710 0.000000 11 H 2.634532 3.988574 4.577575 2.595549 1.035915 12 H 2.698200 4.007915 4.621540 2.736567 1.036248 13 H 2.150479 2.782071 3.689726 3.109069 2.100518 11 12 13 11 H 0.000000 12 H 1.673272 0.000000 13 H 2.421005 2.950929 0.000000 Stoichiometry C3H7NO2 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690910 0.125104 0.430784 2 6 0 1.182813 1.348648 -0.361845 3 1 0 2.210909 1.577648 -0.074525 4 1 0 1.149985 1.137260 -1.433908 5 1 0 0.546409 2.210772 -0.151074 6 6 0 -0.761026 -0.191581 0.046827 7 8 0 -1.682178 0.873093 0.219608 8 1 0 -2.607670 0.601213 -0.050811 9 8 0 -1.128626 -1.282044 -0.387675 10 7 0 1.575445 -1.030647 0.156475 11 1 0 1.187087 -1.867182 0.628181 12 1 0 1.565250 -1.211039 -0.863901 13 1 0 0.730162 0.344443 1.500648 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9170605 3.1530897 2.1284773 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 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 245.5410667510 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 104 RedAO= T EigKep= 3.23D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Initial guess from the checkpoint file: "/scratch/webmo-13362/416867/Gau-6095.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999425 -0.003240 -0.004430 0.033465 Ang= -3.89 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 canonical form, NReq=16771494. 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) = -323.732212076 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.002190643 0.015960413 0.002601330 2 6 0.001254718 -0.005371964 -0.004821897 3 1 0.000675530 0.000980108 0.000591791 4 1 -0.000586980 0.001080272 0.001972489 5 1 -0.000536496 0.000380171 0.001914618 6 6 -0.044388038 0.000079860 -0.019544457 7 8 0.011721360 0.019337649 -0.009679015 8 1 0.025799350 0.007826404 0.003574553 9 8 0.011359117 -0.024289534 0.021057029 10 7 -0.005655089 -0.006523863 -0.001181285 11 1 -0.001679678 0.003430399 0.014713001 12 1 0.004355074 -0.010463585 -0.009996658 13 1 -0.000128224 -0.002426329 -0.001201498 ------------------------------------------------------------------- Cartesian Forces: Max 0.044388038 RMS 0.012124712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043885590 RMS 0.009835621 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.50D-02 DEPred=-3.34D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-01 DXNew= 5.0454D-01 9.3815D-01 Trust test= 1.05D+00 RLast= 3.13D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00237 0.00269 0.00369 Eigenvalues --- 0.04247 0.04514 0.05082 0.05632 0.05684 Eigenvalues --- 0.06027 0.15684 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16529 0.17071 0.18251 0.24492 Eigenvalues --- 0.25500 0.28418 0.28520 0.28988 0.30829 Eigenvalues --- 0.34802 0.34813 0.34813 0.34818 0.37230 Eigenvalues --- 0.37808 0.39673 0.74435 RFO step: Lambda=-2.05709087D-03 EMin= 2.29999684D-03 Quartic linear search produced a step of 0.59664. Iteration 1 RMS(Cart)= 0.07534949 RMS(Int)= 0.00328683 Iteration 2 RMS(Cart)= 0.00481768 RMS(Int)= 0.00094087 Iteration 3 RMS(Cart)= 0.00001420 RMS(Int)= 0.00094084 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00094084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90753 -0.00031 -0.00158 0.00125 -0.00033 2.90720 R2 2.90049 -0.00269 -0.00578 -0.00405 -0.00983 2.89066 R3 2.79871 -0.01354 -0.04395 0.01072 -0.03323 2.76548 R4 2.06513 0.00234 0.00318 0.00499 0.00817 2.07331 R5 2.06316 0.00082 0.00200 0.00017 0.00217 2.06533 R6 2.06584 0.00184 0.00361 0.00199 0.00559 2.07144 R7 2.06378 0.00059 0.00237 -0.00153 0.00084 2.06462 R8 2.68042 -0.04389 -0.09198 -0.04785 -0.13984 2.54058 R9 2.32446 -0.03407 -0.05068 0.00438 -0.04629 2.27817 R10 1.89311 -0.02476 -0.05436 -0.00520 -0.05955 1.83355 R11 1.95760 -0.01438 -0.03843 0.00592 -0.03252 1.92508 R12 1.95823 -0.01420 -0.03805 0.00602 -0.03204 1.92619 A1 1.91520 0.00081 0.00273 0.00828 0.01054 1.92574 A2 1.91157 0.00011 0.00056 0.01300 0.01314 1.92471 A3 1.91054 -0.00043 -0.00005 -0.01652 -0.01660 1.89394 A4 1.93653 0.00240 0.01545 -0.00024 0.01492 1.95144 A5 1.89683 -0.00198 -0.00823 -0.01967 -0.02781 1.86902 A6 1.89284 -0.00097 -0.01062 0.01461 0.00423 1.89707 A7 1.90952 -0.00023 -0.00066 -0.00136 -0.00204 1.90748 A8 1.91966 0.00139 0.00539 -0.00098 0.00435 1.92401 A9 1.91988 0.00247 0.00552 0.01412 0.01955 1.93944 A10 1.90383 -0.00116 -0.00406 -0.00727 -0.01132 1.89252 A11 1.90961 -0.00064 -0.00061 -0.00080 -0.00146 1.90815 A12 1.90119 -0.00188 -0.00564 -0.00389 -0.00963 1.89156 A13 2.01417 -0.01548 -0.04787 -0.00346 -0.05519 1.95898 A14 2.15793 0.00929 0.03791 -0.01571 0.01836 2.17629 A15 2.11108 0.00619 0.00995 0.01981 0.02584 2.13692 A16 1.94268 -0.02128 -0.09052 0.00305 -0.08747 1.85521 A17 1.89857 0.00166 -0.00720 0.03288 0.02521 1.92378 A18 1.88847 0.00106 -0.01323 0.04123 0.02753 1.91600 A19 1.87980 -0.00422 -0.01839 0.00260 -0.01675 1.86306 D1 3.12787 -0.00142 -0.00819 0.00641 -0.00179 3.12609 D2 -1.06441 -0.00213 -0.01027 -0.00397 -0.01429 -1.07869 D3 1.02972 -0.00202 -0.01043 -0.00050 -0.01094 1.01877 D4 -1.02554 0.00215 0.01292 0.01982 0.03282 -0.99272 D5 1.06537 0.00144 0.01084 0.00945 0.02032 1.08569 D6 -3.12369 0.00155 0.01068 0.01291 0.02366 -3.10003 D7 1.04764 0.00078 0.00026 0.03550 0.03575 1.08338 D8 3.13855 0.00007 -0.00182 0.02512 0.02325 -3.12139 D9 -1.05052 0.00018 -0.00198 0.02859 0.02659 -1.02393 D10 -0.98317 0.00076 0.00547 -0.13269 -0.12693 -1.11010 D11 2.15394 0.00095 0.00279 0.03093 0.03359 2.18753 D12 -3.09800 -0.00147 -0.00672 -0.15433 -0.16099 3.02420 D13 0.03911 -0.00129 -0.00940 0.00929 -0.00047 0.03864 D14 1.10546 -0.00048 0.00203 -0.15979 -0.15748 0.94798 D15 -2.04061 -0.00030 -0.00064 0.00383 0.00304 -2.03757 D16 -3.05553 0.00042 0.00969 -0.04136 -0.03201 -3.08754 D17 -1.01804 -0.00310 -0.02426 0.00199 -0.02208 -1.04012 D18 -0.93857 0.00306 0.02316 -0.02252 0.00050 -0.93807 D19 1.09892 -0.00046 -0.01079 0.02083 0.01043 1.10935 D20 1.14355 0.00146 0.01584 -0.03763 -0.02210 1.12145 D21 -3.10214 -0.00207 -0.01811 0.00572 -0.01217 -3.11431 D22 3.13895 0.00018 -0.00158 0.11277 0.11129 -3.03295 D23 0.00171 -0.00001 0.00102 -0.04597 -0.04505 -0.04334 Item Value Threshold Converged? Maximum Force 0.043886 0.000450 NO RMS Force 0.009836 0.000300 NO Maximum Displacement 0.271976 0.001800 NO RMS Displacement 0.075885 0.001200 NO Predicted change in Energy=-8.862967D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077096 0.033752 0.004521 2 6 0 -0.021805 0.008151 1.541740 3 1 0 1.021741 -0.023266 1.865023 4 1 0 -0.484967 0.912560 1.952939 5 1 0 -0.550177 -0.861137 1.940275 6 6 0 -1.529527 0.055692 -0.474909 7 8 0 -2.197032 -1.058340 -0.127306 8 1 0 -3.066023 -0.999634 -0.554905 9 8 0 -1.993395 0.881137 -1.221120 10 7 0 0.683027 1.172890 -0.511432 11 1 0 0.603701 1.218711 -1.526013 12 1 0 0.293180 2.041262 -0.146863 13 1 0 0.373976 -0.891253 -0.375781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538426 0.000000 3 H 2.161518 1.092926 0.000000 4 H 2.176004 1.096156 1.775857 0.000000 5 H 2.184439 1.092551 1.782868 1.774940 0.000000 6 C 1.529670 2.518404 3.462728 2.778448 2.762755 7 O 2.388340 2.941892 3.924443 3.338118 2.650643 8 H 3.211624 3.831293 4.849655 4.075244 3.546066 9 O 2.427438 3.504663 4.408318 3.514398 3.887520 10 N 1.463431 2.463518 2.681987 2.739545 3.415981 11 H 2.051864 3.356758 3.635435 3.658146 4.203850 12 H 2.046977 2.661604 2.973342 2.507718 3.673053 13 H 1.097147 2.154636 2.488816 3.068300 2.493809 6 7 8 9 10 6 C 0.000000 7 O 1.344417 0.000000 8 H 1.865725 0.970274 0.000000 9 O 1.205555 2.235949 2.265319 0.000000 10 N 2.478883 3.663424 4.333258 2.784243 0.000000 11 H 2.647281 3.871104 4.396701 2.636631 1.018708 12 H 2.715210 3.976062 4.549483 2.779990 1.019294 13 H 2.128346 2.588386 3.446364 3.075778 2.091555 11 12 13 11 H 0.000000 12 H 1.635563 0.000000 13 H 2.414075 2.942546 0.000000 Stoichiometry C3H7NO2 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668345 0.091852 0.400029 2 6 0 1.278916 1.271831 -0.375606 3 1 0 2.310162 1.424646 -0.047477 4 1 0 1.285484 1.056336 -1.450351 5 1 0 0.707624 2.188557 -0.211576 6 6 0 -0.784215 -0.129328 -0.025458 7 8 0 -1.568268 0.920330 0.276100 8 1 0 -2.476207 0.651743 0.064112 9 8 0 -1.229815 -1.174847 -0.427568 10 7 0 1.479069 -1.112010 0.212752 11 1 0 1.046705 -1.904665 0.684478 12 1 0 1.522576 -1.347885 -0.777920 13 1 0 0.656564 0.345345 1.467425 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0334139 3.2057767 2.1921148 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 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 249.0648557032 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 104 RedAO= T EigKep= 3.14D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Initial guess from the checkpoint file: "/scratch/webmo-13362/416867/Gau-6095.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999465 -0.000847 0.002597 0.032603 Ang= -3.75 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 canonical form, NReq=16771494. 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) = -323.737810977 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000596550 0.012926191 0.005688707 2 6 0.001978510 -0.000654843 -0.002149271 3 1 0.000164050 0.000318661 0.000577089 4 1 0.000074507 0.000271224 0.000858527 5 1 -0.000273349 -0.000211643 0.000205910 6 6 0.013720550 -0.011528991 -0.012798615 7 8 -0.002313106 -0.006864425 0.009240173 8 1 -0.005473848 0.000184063 -0.001733899 9 8 -0.007991656 0.012205540 -0.002073023 10 7 0.005531273 -0.006569323 0.003964020 11 1 -0.002390538 0.000879018 0.001324829 12 1 -0.001625552 -0.001002629 -0.002032806 13 1 -0.000804291 0.000047156 -0.001071641 ------------------------------------------------------------------- Cartesian Forces: Max 0.013720550 RMS 0.005524909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012715423 RMS 0.003174176 Search for a local minimum. Step number 3 out of a maximum of 64 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= -5.60D-03 DEPred=-8.86D-03 R= 6.32D-01 TightC=F SS= 1.41D+00 RLast= 3.66D-01 DXNew= 8.4853D-01 1.0972D+00 Trust test= 6.32D-01 RLast= 3.66D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00236 0.00237 0.00368 0.00414 Eigenvalues --- 0.03964 0.04177 0.05152 0.05490 0.05671 Eigenvalues --- 0.06072 0.15907 0.16000 0.16000 0.16000 Eigenvalues --- 0.16067 0.17023 0.17277 0.18528 0.24749 Eigenvalues --- 0.25282 0.28412 0.28520 0.29863 0.34343 Eigenvalues --- 0.34811 0.34813 0.34816 0.34871 0.37205 Eigenvalues --- 0.37235 0.40971 0.78151 RFO step: Lambda=-7.14822135D-03 EMin= 2.30047817D-03 Quartic linear search produced a step of -0.20513. Iteration 1 RMS(Cart)= 0.07261737 RMS(Int)= 0.02839138 Iteration 2 RMS(Cart)= 0.03166755 RMS(Int)= 0.00978372 Iteration 3 RMS(Cart)= 0.00109283 RMS(Int)= 0.00973198 Iteration 4 RMS(Cart)= 0.00001246 RMS(Int)= 0.00973197 Iteration 5 RMS(Cart)= 0.00000026 RMS(Int)= 0.00973197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90720 -0.00043 0.00007 -0.00168 -0.00161 2.90559 R2 2.89066 0.00418 0.00202 0.00627 0.00828 2.89894 R3 2.76548 -0.00557 0.00682 -0.03914 -0.03233 2.73316 R4 2.07331 0.00000 -0.00168 0.00469 0.00301 2.07632 R5 2.06533 0.00032 -0.00045 0.00218 0.00173 2.06707 R6 2.07144 0.00051 -0.00115 0.00465 0.00350 2.07494 R7 2.06462 0.00038 -0.00017 0.00169 0.00151 2.06614 R8 2.54058 0.01134 0.02869 -0.05651 -0.02783 2.51275 R9 2.27817 0.01272 0.00950 -0.01580 -0.00631 2.27186 R10 1.83355 0.00568 0.01222 -0.02642 -0.01420 1.81935 R11 1.92508 -0.00109 0.00667 -0.02476 -0.01809 1.90699 R12 1.92619 -0.00096 0.00657 -0.02415 -0.01758 1.90860 A1 1.92574 0.00121 -0.00216 0.02194 0.01918 1.94493 A2 1.92471 -0.00220 -0.00270 0.00768 0.00413 1.92884 A3 1.89394 0.00063 0.00341 -0.01509 -0.01157 1.88237 A4 1.95144 0.00312 -0.00306 0.03677 0.03332 1.98476 A5 1.86902 -0.00221 0.00570 -0.03915 -0.03311 1.83591 A6 1.89707 -0.00061 -0.00087 -0.01566 -0.01628 1.88079 A7 1.90748 0.00056 0.00042 0.00169 0.00210 1.90958 A8 1.92401 0.00090 -0.00089 0.00756 0.00666 1.93068 A9 1.93944 -0.00015 -0.00401 0.01063 0.00661 1.94605 A10 1.89252 -0.00077 0.00232 -0.01115 -0.00883 1.88368 A11 1.90815 -0.00016 0.00030 -0.00116 -0.00087 1.90728 A12 1.89156 -0.00040 0.00198 -0.00821 -0.00624 1.88532 A13 1.95898 -0.00017 0.01132 -0.01277 -0.04165 1.91733 A14 2.17629 0.00193 -0.00377 0.04588 0.00148 2.17776 A15 2.13692 -0.00073 -0.00530 0.03678 -0.01021 2.12671 A16 1.85521 0.00100 0.01794 -0.05712 -0.03918 1.81603 A17 1.92378 -0.00165 -0.00517 -0.00830 -0.01372 1.91007 A18 1.91600 -0.00152 -0.00565 -0.00767 -0.01357 1.90243 A19 1.86306 -0.00067 0.00344 -0.03945 -0.03656 1.82650 D1 3.12609 -0.00158 0.00037 -0.02243 -0.02207 3.10401 D2 -1.07869 -0.00164 0.00293 -0.03048 -0.02757 -1.10626 D3 1.01877 -0.00165 0.00225 -0.02886 -0.02662 0.99215 D4 -0.99272 0.00169 -0.00673 0.04500 0.03826 -0.95446 D5 1.08569 0.00164 -0.00417 0.03695 0.03276 1.11845 D6 -3.10003 0.00163 -0.00485 0.03858 0.03371 -3.06632 D7 1.08338 0.00003 -0.00733 0.02129 0.01398 1.09737 D8 -3.12139 -0.00002 -0.00477 0.01323 0.00849 -3.11290 D9 -1.02393 -0.00003 -0.00545 0.01486 0.00944 -1.01449 D10 -1.11010 0.00356 0.02604 0.22808 0.25140 -0.85871 D11 2.18753 -0.00360 -0.00689 -0.26690 -0.27045 1.91707 D12 3.02420 0.00333 0.03302 0.17654 0.20619 -3.05280 D13 0.03864 -0.00383 0.00010 -0.31843 -0.31566 -0.27702 D14 0.94798 0.00368 0.03230 0.19915 0.22848 1.17646 D15 -2.03757 -0.00347 -0.00062 -0.29583 -0.29337 -2.33094 D16 -3.08754 0.00034 0.00657 -0.00716 -0.00084 -3.08838 D17 -1.04012 -0.00238 0.00453 -0.06486 -0.06027 -1.10039 D18 -0.93807 0.00250 -0.00010 0.05241 0.05229 -0.88579 D19 1.10935 -0.00022 -0.00214 -0.00529 -0.00714 1.10220 D20 1.12145 0.00125 0.00453 0.01621 0.02055 1.14201 D21 -3.11431 -0.00147 0.00250 -0.04148 -0.03888 3.13000 D22 -3.03295 -0.00422 -0.02283 -0.27056 -0.28834 2.96189 D23 -0.04334 0.00302 0.00924 0.21264 0.21684 0.17349 Item Value Threshold Converged? Maximum Force 0.012715 0.000450 NO RMS Force 0.003174 0.000300 NO Maximum Displacement 0.384769 0.001800 NO RMS Displacement 0.098610 0.001200 NO Predicted change in Energy=-6.485941D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053028 0.040584 -0.034705 2 6 0 -0.072161 -0.009857 1.501921 3 1 0 0.954664 0.000103 1.878786 4 1 0 -0.590903 0.867099 1.911166 5 1 0 -0.582069 -0.905418 1.867139 6 6 0 -1.471377 -0.024903 -0.615498 7 8 0 -2.140476 -1.031275 -0.060878 8 1 0 -3.048438 -0.896493 -0.351294 9 8 0 -2.034202 0.890013 -1.155390 10 7 0 0.712154 1.178339 -0.494993 11 1 0 0.672427 1.224468 -1.502292 12 1 0 0.261025 2.026210 -0.182457 13 1 0 0.447988 -0.868347 -0.395338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537573 0.000000 3 H 2.162991 1.093845 0.000000 4 H 2.181479 1.098011 1.772430 0.000000 5 H 2.189022 1.093353 1.783718 1.773086 0.000000 6 C 1.534054 2.538010 3.479620 2.820449 2.780227 7 O 2.346701 2.786317 3.795514 3.145466 2.482282 8 H 3.154492 3.616456 4.669257 3.777361 3.317303 9 O 2.429509 3.423547 4.351033 3.389307 3.803676 10 N 1.446325 2.452473 2.661180 2.753984 3.405397 11 H 2.020317 3.332157 3.606996 3.657241 4.178905 12 H 2.015731 2.663402 2.972368 2.540193 3.675064 13 H 1.098740 2.146428 2.486477 3.067740 2.486201 6 7 8 9 10 6 C 0.000000 7 O 1.329692 0.000000 8 H 1.821151 0.962758 0.000000 9 O 1.202217 2.213729 2.206093 0.000000 10 N 2.496022 3.634329 4.297398 2.839319 0.000000 11 H 2.635001 3.883102 4.434874 2.749190 1.009137 12 H 2.719524 3.889756 4.418511 2.739637 1.009990 13 H 2.108040 2.615063 3.496817 3.135407 2.066069 11 12 13 11 H 0.000000 12 H 1.598126 0.000000 13 H 2.378150 2.908390 0.000000 Stoichiometry C3H7NO2 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.676812 0.085182 0.403968 2 6 0 1.140679 1.312049 -0.398375 3 1 0 2.186062 1.528362 -0.159883 4 1 0 1.073465 1.116805 -1.476795 5 1 0 0.530113 2.191123 -0.175088 6 6 0 -0.802298 -0.228042 0.144264 7 8 0 -1.527994 0.878438 0.275216 8 1 0 -2.395029 0.630591 -0.062016 9 8 0 -1.204090 -1.181523 -0.467916 10 7 0 1.558932 -1.036788 0.169652 11 1 0 1.211949 -1.845629 0.663350 12 1 0 1.512292 -1.293606 -0.806027 13 1 0 0.734146 0.339419 1.471351 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0614131 3.2769463 2.2493163 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 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 250.8497761994 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 104 RedAO= T EigKep= 3.40D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Initial guess from the checkpoint file: "/scratch/webmo-13362/416867/Gau-6095.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999720 -0.003766 -0.011584 -0.020307 Ang= -2.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 canonical form, NReq=16771494. 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) = -323.730433158 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0084 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.009081001 -0.012733823 -0.013223736 2 6 -0.003151716 0.000561114 0.000806675 3 1 0.000085043 0.000213229 -0.001617456 4 1 -0.000047125 -0.000209774 -0.000379850 5 1 0.000808552 0.000819309 -0.000561295 6 6 0.011924740 0.024901925 0.048740904 7 8 -0.003900318 -0.027020170 -0.004244594 8 1 -0.015678707 -0.002599642 -0.001623323 9 8 -0.005502379 0.010550352 -0.027568932 10 7 0.006328654 -0.001120054 0.003286392 11 1 0.000888998 0.000124746 -0.008803811 12 1 -0.004417587 0.007231335 0.003069134 13 1 0.003580843 -0.000718547 0.002119892 ------------------------------------------------------------------- Cartesian Forces: Max 0.048740904 RMS 0.012113255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029822380 RMS 0.007581558 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 7.38D-03 DEPred=-6.49D-03 R=-1.14D+00 Trust test=-1.14D+00 RLast= 7.57D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00237 0.00369 0.03242 Eigenvalues --- 0.03939 0.04949 0.05413 0.05595 0.05687 Eigenvalues --- 0.06247 0.15681 0.15925 0.16000 0.16000 Eigenvalues --- 0.16052 0.16901 0.17257 0.19072 0.23759 Eigenvalues --- 0.25277 0.27878 0.28526 0.29232 0.32364 Eigenvalues --- 0.34770 0.34813 0.34813 0.34855 0.37229 Eigenvalues --- 0.37703 0.40978 0.75779 RFO step: Lambda=-2.79120202D-03 EMin= 2.29986318D-03 Quartic linear search produced a step of -0.72615. Iteration 1 RMS(Cart)= 0.08344862 RMS(Int)= 0.00874500 Iteration 2 RMS(Cart)= 0.00925456 RMS(Int)= 0.00220111 Iteration 3 RMS(Cart)= 0.00008893 RMS(Int)= 0.00219924 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00219924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90559 -0.00177 0.00117 -0.00363 -0.00246 2.90313 R2 2.89894 0.00612 -0.00602 0.02198 0.01597 2.91491 R3 2.73316 0.00717 0.02347 -0.01737 0.00611 2.73926 R4 2.07632 0.00153 -0.00219 0.00046 -0.00172 2.07459 R5 2.06707 -0.00048 -0.00126 0.00066 -0.00060 2.06646 R6 2.07494 -0.00029 -0.00254 0.00116 -0.00139 2.07355 R7 2.06614 -0.00124 -0.00110 0.00054 -0.00055 2.06558 R8 2.51275 0.02982 0.02021 0.06719 0.08740 2.60015 R9 2.27186 0.02299 0.00458 0.02703 0.03161 2.30347 R10 1.81935 0.01491 0.01031 0.02524 0.03556 1.85490 R11 1.90699 0.00876 0.01313 0.00109 0.01422 1.92121 R12 1.90860 0.00899 0.01277 0.00164 0.01441 1.92302 A1 1.94493 -0.00255 -0.01393 0.01512 0.00167 1.94659 A2 1.92884 0.00108 -0.00300 -0.00274 -0.00512 1.92372 A3 1.88237 -0.00056 0.00840 -0.00848 -0.00024 1.88213 A4 1.98476 -0.00076 -0.02420 0.03390 0.01003 1.99479 A5 1.83591 0.00347 0.02404 -0.01590 0.00793 1.84384 A6 1.88079 -0.00050 0.01182 -0.02650 -0.01492 1.86587 A7 1.90958 -0.00226 -0.00153 -0.00041 -0.00194 1.90764 A8 1.93068 -0.00000 -0.00484 0.00664 0.00181 1.93249 A9 1.94605 0.00026 -0.00480 -0.00138 -0.00617 1.93987 A10 1.88368 0.00096 0.00641 -0.00436 0.00205 1.88573 A11 1.90728 0.00088 0.00063 0.00103 0.00167 1.90895 A12 1.88532 0.00023 0.00453 -0.00166 0.00289 1.88821 A13 1.91733 0.01435 0.03025 0.00741 0.04672 1.96405 A14 2.17776 -0.00296 -0.00107 0.00535 0.01333 2.19110 A15 2.12671 -0.00416 0.00742 -0.01517 0.00132 2.12803 A16 1.81603 0.01043 0.02845 0.01045 0.03890 1.85493 A17 1.91007 0.00109 0.00996 -0.03209 -0.02230 1.88776 A18 1.90243 -0.00095 0.00985 -0.03714 -0.02747 1.87497 A19 1.82650 0.00037 0.02655 -0.04256 -0.01644 1.81006 D1 3.10401 0.00166 0.01603 -0.01235 0.00369 3.10770 D2 -1.10626 0.00143 0.02002 -0.01394 0.00610 -1.10016 D3 0.99215 0.00190 0.01933 -0.01248 0.00687 0.99902 D4 -0.95446 -0.00047 -0.02778 0.04202 0.01425 -0.94021 D5 1.11845 -0.00070 -0.02379 0.04044 0.01666 1.13511 D6 -3.06632 -0.00023 -0.02448 0.04190 0.01742 -3.04890 D7 1.09737 -0.00081 -0.01016 0.00356 -0.00662 1.09075 D8 -3.11290 -0.00103 -0.00616 0.00197 -0.00421 -3.11711 D9 -1.01449 -0.00057 -0.00685 0.00343 -0.00344 -1.01794 D10 -0.85871 -0.01120 -0.18255 -0.03251 -0.21600 -1.07470 D11 1.91707 0.00904 0.19639 -0.04267 0.15423 2.07131 D12 -3.05280 -0.00995 -0.14972 -0.06833 -0.21851 3.01188 D13 -0.27702 0.01029 0.22922 -0.07850 0.15172 -0.12530 D14 1.17646 -0.01114 -0.16591 -0.04414 -0.21083 0.96563 D15 -2.33094 0.00909 0.21303 -0.05430 0.15939 -2.17155 D16 -3.08838 0.00033 0.00061 -0.00332 -0.00272 -3.09110 D17 -1.10039 0.00084 0.04377 -0.09094 -0.04694 -1.14734 D18 -0.88579 -0.00281 -0.03797 0.04139 0.00321 -0.88257 D19 1.10220 -0.00230 0.00519 -0.04624 -0.04102 1.06119 D20 1.14201 0.00070 -0.01493 0.02406 0.00898 1.15099 D21 3.13000 0.00121 0.02823 -0.06357 -0.03524 3.09475 D22 2.96189 0.00986 0.20938 -0.07559 0.13156 3.09345 D23 0.17349 -0.00981 -0.15745 -0.07065 -0.22587 -0.05238 Item Value Threshold Converged? Maximum Force 0.029822 0.000450 NO RMS Force 0.007582 0.000300 NO Maximum Displacement 0.289641 0.001800 NO RMS Displacement 0.085287 0.001200 NO Predicted change in Energy=-2.932211D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069198 0.059350 0.002578 2 6 0 -0.024791 0.015834 1.537591 3 1 0 1.017234 -0.004972 1.868573 4 1 0 -0.499493 0.907921 1.965209 5 1 0 -0.545119 -0.865086 1.922320 6 6 0 -1.519451 0.041478 -0.522554 7 8 0 -2.195283 -1.102758 -0.165915 8 1 0 -3.110672 -0.998524 -0.504565 9 8 0 -2.043708 0.919540 -1.185867 10 7 0 0.730092 1.163454 -0.490679 11 1 0 0.640108 1.192398 -1.502938 12 1 0 0.282664 2.024468 -0.184076 13 1 0 0.393222 -0.862578 -0.373509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536272 0.000000 3 H 2.160188 1.093525 0.000000 4 H 2.181089 1.097277 1.772899 0.000000 5 H 2.183230 1.093059 1.784273 1.774113 0.000000 6 C 1.542503 2.545361 3.486319 2.824890 2.783629 7 O 2.428811 2.977284 3.957846 3.385296 2.672126 8 H 3.259886 3.836924 4.864005 4.068486 3.534069 9 O 2.459882 3.508552 4.421956 3.509134 3.884776 10 N 1.449556 2.449644 2.648346 2.758362 3.400544 11 H 2.013328 3.327342 3.597639 3.661647 4.167780 12 H 2.005077 2.663320 2.978521 2.545167 3.670375 13 H 1.097827 2.144445 2.480285 3.066139 2.480185 6 7 8 9 10 6 C 0.000000 7 O 1.375942 0.000000 8 H 1.901029 0.981573 0.000000 9 O 1.218943 2.270015 2.298163 0.000000 10 N 2.514019 3.714702 4.407472 2.869974 0.000000 11 H 2.636184 3.885205 4.457044 2.716221 1.016663 12 H 2.700822 3.990000 4.555867 2.763415 1.017616 13 H 2.120813 2.607900 3.508979 3.126419 2.057186 11 12 13 11 H 0.000000 12 H 1.599845 0.000000 13 H 2.357856 2.895366 0.000000 Stoichiometry C3H7NO2 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683435 0.090568 0.380456 2 6 0 1.261159 1.275328 -0.408664 3 1 0 2.296206 1.445217 -0.099448 4 1 0 1.258523 1.063048 -1.485209 5 1 0 0.678117 2.184150 -0.238720 6 6 0 -0.794121 -0.164270 0.018236 7 8 0 -1.602807 0.908023 0.317286 8 1 0 -2.503832 0.666847 0.011551 9 8 0 -1.236575 -1.187795 -0.474161 10 7 0 1.540457 -1.070115 0.240679 11 1 0 1.105824 -1.846095 0.733176 12 1 0 1.509305 -1.356201 -0.735399 13 1 0 0.684878 0.362260 1.444132 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0140696 3.0883451 2.1587009 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 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 247.0828311198 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 104 RedAO= T EigKep= 3.33D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/416867/Gau-6095.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999965 0.002274 -0.002794 -0.007512 Ang= 0.95 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999863 0.005882 0.008987 0.012616 Ang= 1.90 deg. Keep R1 ints in memory in canonical form, NReq=16771494. 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) = -323.738616652 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001365996 -0.009744679 0.000085492 2 6 -0.002470137 -0.000153327 0.000255446 3 1 -0.000109318 -0.000085850 -0.000716792 4 1 -0.000026717 0.000030592 -0.000042773 5 1 -0.000038950 0.000072740 0.000150279 6 6 -0.010652694 0.001120968 -0.001970631 7 8 0.004177433 0.011305402 -0.002768363 8 1 0.005677404 0.000129411 0.000358541 9 8 0.007345829 -0.008994873 0.007764115 10 7 -0.003936413 0.003657464 -0.001401262 11 1 0.001890206 0.000369934 -0.003727739 12 1 0.000452045 0.004291821 0.001297173 13 1 -0.000942694 -0.001999604 0.000716515 ------------------------------------------------------------------- Cartesian Forces: Max 0.011305402 RMS 0.004165834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014974034 RMS 0.003527227 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 5 DE= -8.06D-04 DEPred=-2.93D-03 R= 2.75D-01 Trust test= 2.75D-01 RLast= 3.65D-01 DXMaxT set to 4.24D-01 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00236 0.00239 0.00397 0.03817 Eigenvalues --- 0.04394 0.05044 0.05469 0.05624 0.05717 Eigenvalues --- 0.06248 0.15753 0.15993 0.16001 0.16048 Eigenvalues --- 0.16131 0.16894 0.17816 0.19392 0.25064 Eigenvalues --- 0.25222 0.28460 0.28994 0.30823 0.34720 Eigenvalues --- 0.34810 0.34813 0.34830 0.37220 0.37237 Eigenvalues --- 0.40244 0.43618 0.83366 RFO step: Lambda=-4.68429825D-04 EMin= 2.27814856D-03 Quartic linear search produced a step of -0.40592. Iteration 1 RMS(Cart)= 0.02286463 RMS(Int)= 0.00100859 Iteration 2 RMS(Cart)= 0.00092841 RMS(Int)= 0.00035261 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00035261 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90313 -0.00043 0.00165 -0.00184 -0.00019 2.90294 R2 2.91491 -0.00735 -0.00984 -0.00434 -0.01419 2.90072 R3 2.73926 0.00676 0.01064 0.00333 0.01398 2.75324 R4 2.07459 0.00104 -0.00052 0.00213 0.00161 2.07620 R5 2.06646 -0.00032 -0.00046 -0.00009 -0.00055 2.06592 R6 2.07355 0.00002 -0.00086 0.00075 -0.00011 2.07344 R7 2.06558 0.00001 -0.00039 0.00010 -0.00029 2.06530 R8 2.60015 -0.01497 -0.02418 -0.00610 -0.03028 2.56988 R9 2.30347 -0.01386 -0.01027 -0.00167 -0.01194 2.29153 R10 1.85490 -0.00540 -0.00867 -0.00062 -0.00928 1.84562 R11 1.92121 0.00355 0.00157 0.00337 0.00494 1.92615 R12 1.92302 0.00382 0.00129 0.00389 0.00518 1.92820 A1 1.94659 -0.00103 -0.00846 -0.00371 -0.01201 1.93458 A2 1.92372 0.00266 0.00040 0.00211 0.00272 1.92643 A3 1.88213 -0.00080 0.00479 -0.00142 0.00334 1.88547 A4 1.99479 -0.00328 -0.01760 -0.00271 -0.02023 1.97456 A5 1.84384 0.00112 0.01022 -0.00178 0.00835 1.85220 A6 1.86587 0.00147 0.01266 0.00794 0.02054 1.88641 A7 1.90764 -0.00099 -0.00007 -0.00348 -0.00354 1.90410 A8 1.93249 0.00004 -0.00344 0.00247 -0.00097 1.93151 A9 1.93987 0.00040 -0.00018 0.00222 0.00205 1.94192 A10 1.88573 0.00041 0.00275 -0.00121 0.00154 1.88727 A11 1.90895 0.00026 -0.00032 0.00061 0.00029 1.90924 A12 1.88821 -0.00009 0.00136 -0.00068 0.00069 1.88890 A13 1.96405 -0.00234 -0.00206 -0.00303 -0.00369 1.96036 A14 2.19110 -0.00079 -0.00601 0.00053 -0.00409 2.18701 A15 2.12803 0.00314 0.00361 0.00271 0.00772 2.13574 A16 1.85493 -0.00249 0.00011 -0.00426 -0.00415 1.85078 A17 1.88776 0.00271 0.01462 0.00540 0.02024 1.90801 A18 1.87497 0.00360 0.01666 0.00663 0.02351 1.89848 A19 1.81006 -0.00071 0.02151 -0.00434 0.01767 1.82773 D1 3.10770 0.00109 0.00746 -0.00058 0.00688 3.11458 D2 -1.10016 0.00099 0.00871 -0.00275 0.00597 -1.09419 D3 0.99902 0.00117 0.00802 -0.00047 0.00754 1.00656 D4 -0.94021 -0.00196 -0.02131 -0.00540 -0.02670 -0.96691 D5 1.13511 -0.00206 -0.02006 -0.00756 -0.02761 1.10751 D6 -3.04890 -0.00189 -0.02075 -0.00529 -0.02603 -3.07493 D7 1.09075 0.00078 -0.00299 0.00443 0.00142 1.09218 D8 -3.11711 0.00068 -0.00174 0.00227 0.00052 -3.11659 D9 -1.01794 0.00085 -0.00243 0.00454 0.00209 -1.01584 D10 -1.07470 0.00015 -0.01437 0.00367 -0.01088 -1.08558 D11 2.07131 0.00047 0.04718 -0.04995 -0.00273 2.06858 D12 3.01188 0.00005 0.00500 0.00611 0.01109 3.02297 D13 -0.12530 0.00037 0.06655 -0.04750 0.01924 -0.10606 D14 0.96563 -0.00068 -0.00716 -0.00098 -0.00827 0.95735 D15 -2.17155 -0.00036 0.05438 -0.05459 -0.00012 -2.17167 D16 -3.09110 -0.00015 0.00145 -0.02220 -0.02057 -3.11167 D17 -1.14734 0.00200 0.04352 -0.02152 0.02190 -1.12543 D18 -0.88257 -0.00193 -0.02253 -0.02761 -0.05004 -0.93261 D19 1.06119 0.00023 0.01955 -0.02693 -0.00757 1.05362 D20 1.15099 -0.00144 -0.01199 -0.02613 -0.03798 1.11301 D21 3.09475 0.00071 0.03009 -0.02545 0.00449 3.09925 D22 3.09345 0.00120 0.06364 0.04126 0.10458 -3.08516 D23 -0.05238 0.00088 0.00367 0.09266 0.09666 0.04428 Item Value Threshold Converged? Maximum Force 0.014974 0.000450 NO RMS Force 0.003527 0.000300 NO Maximum Displacement 0.085337 0.001800 NO RMS Displacement 0.022888 0.001200 NO Predicted change in Energy=-8.969291D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071581 0.046649 0.003662 2 6 0 -0.026912 0.012036 1.538795 3 1 0 1.015945 -0.014506 1.865761 4 1 0 -0.494122 0.910946 1.960180 5 1 0 -0.552524 -0.862236 1.931003 6 6 0 -1.521349 0.045882 -0.500707 7 8 0 -2.192470 -1.081124 -0.141771 8 1 0 -3.076992 -1.009999 -0.549724 9 8 0 -2.035415 0.926257 -1.157319 10 7 0 0.709608 1.167963 -0.501419 11 1 0 0.645761 1.192535 -1.518397 12 1 0 0.273452 2.037371 -0.193157 13 1 0 0.382204 -0.881249 -0.370739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536172 0.000000 3 H 2.157282 1.093235 0.000000 4 H 2.180255 1.097219 1.773606 0.000000 5 H 2.184495 1.092907 1.784096 1.774383 0.000000 6 C 1.534997 2.528647 3.470112 2.803479 2.770652 7 O 2.406489 2.951091 3.932148 3.357220 2.652117 8 H 3.233456 3.835291 4.855689 4.081773 3.542426 9 O 2.445042 3.484095 4.397141 3.477732 3.864635 10 N 1.456952 2.457865 2.663760 2.752180 3.410478 11 H 2.035755 3.345518 3.611996 3.671392 4.190028 12 H 2.029965 2.681763 3.000106 2.548502 3.688090 13 H 1.098678 2.147476 2.480888 3.068076 2.484370 6 7 8 9 10 6 C 0.000000 7 O 1.359920 0.000000 8 H 1.880775 0.976660 0.000000 9 O 1.212627 2.255124 2.281040 0.000000 10 N 2.497246 3.689146 4.368546 2.832628 0.000000 11 H 2.654594 3.888467 4.432649 2.718453 1.019276 12 H 2.698504 3.975981 4.543026 2.737710 1.020357 13 H 2.121315 2.592551 3.466216 3.119402 2.079312 11 12 13 11 H 0.000000 12 H 1.615123 0.000000 13 H 2.384777 2.926039 0.000000 Stoichiometry C3H7NO2 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.676589 0.099456 0.392217 2 6 0 1.246374 1.281235 -0.406888 3 1 0 2.279577 1.457974 -0.096377 4 1 0 1.246062 1.058323 -1.481225 5 1 0 0.658828 2.188602 -0.245886 6 6 0 -0.788450 -0.159622 0.014390 7 8 0 -1.591752 0.898386 0.305435 8 1 0 -2.499673 0.618046 0.079703 9 8 0 -1.215316 -1.183367 -0.475707 10 7 0 1.524493 -1.074907 0.235254 11 1 0 1.117098 -1.855965 0.747993 12 1 0 1.503198 -1.367066 -0.742150 13 1 0 0.672935 0.377861 1.455030 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0159724 3.1437079 2.1863551 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 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 248.0987543204 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 104 RedAO= T EigKep= 3.27D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Initial guess from the checkpoint file: "/scratch/webmo-13362/416867/Gau-6095.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000274 0.000415 -0.001656 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 canonical form, NReq=16771494. 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) = -323.739480708 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000992477 -0.000348930 -0.000446525 2 6 -0.000260307 0.000291932 0.000106264 3 1 0.000015813 0.000008182 0.000029290 4 1 0.000046910 -0.000059129 -0.000038482 5 1 -0.000049094 -0.000090001 -0.000022881 6 6 -0.001222731 -0.000202880 -0.000063533 7 8 0.001572337 0.001195591 -0.001831663 8 1 0.000020454 0.000494095 0.001282690 9 8 0.001128441 -0.001260386 0.000776529 10 7 0.000110182 0.000033763 0.000222604 11 1 -0.000064365 -0.000130679 -0.000094766 12 1 -0.000276273 -0.000124826 -0.000003574 13 1 -0.000028889 0.000193267 0.000084046 ------------------------------------------------------------------- Cartesian Forces: Max 0.001831663 RMS 0.000637940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002330837 RMS 0.000538491 Search for a local minimum. Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 4 3 5 6 DE= -8.64D-04 DEPred=-8.97D-04 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 7.1352D-01 5.3879D-01 Trust test= 9.63D-01 RLast= 1.80D-01 DXMaxT set to 5.39D-01 ITU= 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00221 0.00236 0.00241 0.00620 0.03896 Eigenvalues --- 0.04168 0.05020 0.05460 0.05624 0.05720 Eigenvalues --- 0.06210 0.15764 0.15997 0.16003 0.16044 Eigenvalues --- 0.16298 0.16926 0.17802 0.19011 0.24922 Eigenvalues --- 0.25084 0.28446 0.28695 0.31078 0.34552 Eigenvalues --- 0.34760 0.34813 0.34839 0.34854 0.37228 Eigenvalues --- 0.39323 0.42759 0.79560 RFO step: Lambda=-5.26157461D-04 EMin= 2.20992356D-03 Quartic linear search produced a step of -0.04926. Iteration 1 RMS(Cart)= 0.04097967 RMS(Int)= 0.00427363 Iteration 2 RMS(Cart)= 0.00413819 RMS(Int)= 0.00002987 Iteration 3 RMS(Cart)= 0.00003181 RMS(Int)= 0.00002066 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90294 0.00006 0.00001 -0.00077 -0.00076 2.90219 R2 2.90072 -0.00147 0.00070 -0.01112 -0.01042 2.89030 R3 2.75324 -0.00034 -0.00069 0.00534 0.00466 2.75790 R4 2.07620 -0.00020 -0.00008 0.00116 0.00108 2.07728 R5 2.06592 0.00002 0.00003 -0.00016 -0.00013 2.06578 R6 2.07344 -0.00008 0.00001 0.00015 0.00015 2.07360 R7 2.06530 0.00009 0.00001 0.00012 0.00014 2.06543 R8 2.56988 -0.00233 0.00149 -0.01970 -0.01821 2.55167 R9 2.29153 -0.00181 0.00059 -0.00699 -0.00640 2.28513 R10 1.84562 -0.00052 0.00046 -0.00464 -0.00418 1.84144 R11 1.92615 0.00010 -0.00024 0.00348 0.00324 1.92939 R12 1.92820 0.00001 -0.00026 0.00361 0.00336 1.93155 A1 1.93458 -0.00035 0.00059 -0.00894 -0.00839 1.92619 A2 1.92643 0.00021 -0.00013 0.00144 0.00123 1.92766 A3 1.88547 0.00006 -0.00016 0.00177 0.00159 1.88706 A4 1.97456 -0.00010 0.00100 -0.01019 -0.00922 1.96535 A5 1.85220 0.00023 -0.00041 0.00505 0.00467 1.85687 A6 1.88641 -0.00003 -0.00101 0.01217 0.01117 1.89758 A7 1.90410 0.00005 0.00017 -0.00269 -0.00251 1.90158 A8 1.93151 -0.00000 0.00005 0.00082 0.00087 1.93238 A9 1.94192 -0.00009 -0.00010 0.00145 0.00135 1.94327 A10 1.88727 -0.00002 -0.00008 -0.00013 -0.00021 1.88706 A11 1.90924 0.00002 -0.00001 0.00047 0.00045 1.90969 A12 1.88890 0.00004 -0.00003 0.00007 0.00003 1.88893 A13 1.96036 -0.00062 0.00018 -0.00453 -0.00439 1.95598 A14 2.18701 -0.00006 0.00020 -0.00164 -0.00148 2.18552 A15 2.13574 0.00068 -0.00038 0.00635 0.00593 2.14168 A16 1.85078 0.00012 0.00020 -0.00196 -0.00176 1.84903 A17 1.90801 -0.00021 -0.00100 0.00831 0.00730 1.91531 A18 1.89848 -0.00043 -0.00116 0.00868 0.00751 1.90598 A19 1.82773 0.00015 -0.00087 0.00393 0.00302 1.83075 D1 3.11458 0.00011 -0.00034 0.00606 0.00572 3.12030 D2 -1.09419 0.00012 -0.00029 0.00472 0.00443 -1.08976 D3 1.00656 0.00011 -0.00037 0.00633 0.00596 1.01252 D4 -0.96691 -0.00012 0.00132 -0.01271 -0.01140 -0.97831 D5 1.10751 -0.00011 0.00136 -0.01405 -0.01269 1.09481 D6 -3.07493 -0.00012 0.00128 -0.01245 -0.01116 -3.08609 D7 1.09218 -0.00000 -0.00007 0.00385 0.00378 1.09596 D8 -3.11659 0.00001 -0.00003 0.00251 0.00249 -3.11411 D9 -1.01584 -0.00000 -0.00010 0.00412 0.00401 -1.01183 D10 -1.08558 0.00007 0.00054 -0.02057 -0.02001 -1.10560 D11 2.06858 -0.00019 0.00013 -0.03646 -0.03628 2.03230 D12 3.02297 0.00013 -0.00055 -0.00777 -0.00836 3.01461 D13 -0.10606 -0.00013 -0.00095 -0.02366 -0.02463 -0.13068 D14 0.95735 0.00008 0.00041 -0.02020 -0.01981 0.93754 D15 -2.17167 -0.00018 0.00001 -0.03609 -0.03608 -2.20775 D16 -3.11167 0.00020 0.00101 -0.03106 -0.03004 3.14147 D17 -1.12543 0.00004 -0.00108 -0.01741 -0.01847 -1.14390 D18 -0.93261 -0.00017 0.00247 -0.04939 -0.04693 -0.97955 D19 1.05362 -0.00033 0.00037 -0.03574 -0.03535 1.01827 D20 1.11301 0.00003 0.00187 -0.04124 -0.03939 1.07362 D21 3.09925 -0.00013 -0.00022 -0.02759 -0.02782 3.07143 D22 -3.08516 -0.00125 -0.00515 -0.18874 -0.19392 3.00410 D23 0.04428 -0.00101 -0.00476 -0.17345 -0.17818 -0.13390 Item Value Threshold Converged? Maximum Force 0.002331 0.000450 NO RMS Force 0.000538 0.000300 NO Maximum Displacement 0.208352 0.001800 NO RMS Displacement 0.041485 0.001200 NO Predicted change in Energy=-2.875794D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063327 0.040040 -0.004396 2 6 0 -0.043033 0.004064 1.530819 3 1 0 0.995427 -0.013241 1.871862 4 1 0 -0.523890 0.898542 1.946456 5 1 0 -0.566361 -0.875201 1.915038 6 6 0 -1.504030 0.034454 -0.517875 7 8 0 -2.156528 -1.100163 -0.185967 8 1 0 -3.086615 -0.957951 -0.439469 9 8 0 -2.024235 0.927701 -1.145375 10 7 0 0.703684 1.179380 -0.497846 11 1 0 0.683156 1.192833 -1.518541 12 1 0 0.239982 2.045028 -0.214314 13 1 0 0.401375 -0.884961 -0.374225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535771 0.000000 3 H 2.155028 1.093165 0.000000 4 H 2.180589 1.097301 1.773482 0.000000 5 H 2.185163 1.092979 1.784383 1.774529 0.000000 6 C 1.529482 2.516462 3.458382 2.789310 2.761478 7 O 2.390506 2.938287 3.918020 3.347769 2.644515 8 H 3.213338 3.751119 4.785164 3.963176 3.449961 9 O 2.436172 3.455471 4.371207 3.436758 3.839529 10 N 1.459416 2.460576 2.668890 2.749622 3.414136 11 H 2.044213 3.352480 3.612058 3.681002 4.198515 12 H 2.038636 2.700208 3.026433 2.562588 3.702981 13 H 1.099249 2.148733 2.481471 3.069619 2.485424 6 7 8 9 10 6 C 0.000000 7 O 1.350286 0.000000 8 H 1.869650 0.974448 0.000000 9 O 1.209240 2.247264 2.276540 0.000000 10 N 2.487018 3.670748 4.351776 2.814992 0.000000 11 H 2.669636 3.885536 4.472297 2.745818 1.020991 12 H 2.678831 3.954274 4.487184 2.691092 1.022133 13 H 2.120501 2.573834 3.489364 3.124741 2.090018 11 12 13 11 H 0.000000 12 H 1.619768 0.000000 13 H 2.388742 2.938784 0.000000 Stoichiometry C3H7NO2 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673389 0.109295 0.398201 2 6 0 1.217593 1.291013 -0.417872 3 1 0 2.251340 1.482997 -0.118673 4 1 0 1.210268 1.058340 -1.490196 5 1 0 0.620121 2.192435 -0.259542 6 6 0 -0.783923 -0.168259 0.026019 7 8 0 -1.592058 0.869443 0.331572 8 1 0 -2.461058 0.654253 -0.053242 9 8 0 -1.191495 -1.185269 -0.485680 10 7 0 1.527855 -1.062004 0.231344 11 1 0 1.156612 -1.840342 0.777963 12 1 0 1.480693 -1.376981 -0.739903 13 1 0 0.673118 0.397641 1.458958 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0153777 3.1741180 2.2134628 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 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 248.8278710693 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 104 RedAO= T EigKep= 3.26D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Initial guess from the checkpoint file: "/scratch/webmo-13362/416867/Gau-6095.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999987 -0.000040 -0.000994 -0.005085 Ang= -0.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 canonical form, NReq=16771494. 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) = -323.739075314 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000172462 0.001964492 -0.002840031 2 6 0.000567359 0.000465510 0.000569087 3 1 0.000004052 0.000076242 0.000322035 4 1 0.000106328 -0.000031979 -0.000140580 5 1 0.000074032 -0.000086862 -0.000217276 6 6 0.004414509 0.000100355 0.000667221 7 8 -0.003160744 -0.002589111 0.004354361 8 1 -0.001288088 -0.001945364 -0.003057384 9 8 -0.002969731 0.004054842 -0.001140876 10 7 0.002130987 -0.000444542 0.000046893 11 1 -0.000669925 -0.000487361 0.001702290 12 1 -0.000269329 -0.002321596 -0.000380574 13 1 0.000888090 0.001245374 0.000114834 ------------------------------------------------------------------- Cartesian Forces: Max 0.004414509 RMS 0.001799255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006279194 RMS 0.001519889 Search for a local minimum. Step number 7 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 5 7 6 DE= 4.05D-04 DEPred=-2.88D-04 R=-1.41D+00 Trust test=-1.41D+00 RLast= 2.86D-01 DXMaxT set to 2.69D-01 ITU= -1 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00212 0.00236 0.00239 0.02179 0.03848 Eigenvalues --- 0.04094 0.05028 0.05451 0.05596 0.05706 Eigenvalues --- 0.06175 0.15692 0.15997 0.16000 0.16041 Eigenvalues --- 0.16196 0.16863 0.17767 0.18837 0.24935 Eigenvalues --- 0.25112 0.28440 0.28621 0.30678 0.34707 Eigenvalues --- 0.34805 0.34813 0.34828 0.36453 0.37229 Eigenvalues --- 0.39267 0.42651 0.81187 RFO step: Lambda=-5.87452420D-05 EMin= 2.11512238D-03 Quartic linear search produced a step of -0.71448. Iteration 1 RMS(Cart)= 0.03357243 RMS(Int)= 0.00154207 Iteration 2 RMS(Cart)= 0.00140769 RMS(Int)= 0.00001959 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00001958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90219 0.00053 0.00054 0.00048 0.00103 2.90321 R2 2.89030 0.00255 0.00745 -0.00245 0.00499 2.89530 R3 2.75790 -0.00238 -0.00333 -0.00221 -0.00554 2.75235 R4 2.07728 -0.00071 -0.00077 -0.00077 -0.00154 2.07574 R5 2.06578 0.00010 0.00009 0.00011 0.00020 2.06598 R6 2.07360 -0.00013 -0.00011 -0.00022 -0.00033 2.07326 R7 2.06543 -0.00004 -0.00010 0.00017 0.00007 2.06550 R8 2.55167 0.00628 0.01301 -0.00139 0.01162 2.56329 R9 2.28513 0.00486 0.00457 -0.00050 0.00407 2.28921 R10 1.84144 0.00174 0.00299 0.00004 0.00302 1.84446 R11 1.92939 -0.00169 -0.00231 -0.00046 -0.00277 1.92662 R12 1.93155 -0.00195 -0.00240 -0.00077 -0.00316 1.92839 A1 1.92619 -0.00044 0.00599 -0.00304 0.00297 1.92916 A2 1.92766 -0.00076 -0.00088 -0.00127 -0.00211 1.92555 A3 1.88706 0.00045 -0.00114 0.00117 0.00001 1.88707 A4 1.96535 0.00151 0.00659 0.00057 0.00718 1.97253 A5 1.85687 0.00018 -0.00334 0.00446 0.00111 1.85798 A6 1.89758 -0.00095 -0.00798 -0.00161 -0.00960 1.88798 A7 1.90158 0.00051 0.00180 0.00072 0.00251 1.90410 A8 1.93238 -0.00016 -0.00062 -0.00009 -0.00071 1.93168 A9 1.94327 -0.00035 -0.00097 -0.00085 -0.00182 1.94145 A10 1.88706 -0.00016 0.00015 -0.00032 -0.00017 1.88689 A11 1.90969 -0.00006 -0.00032 0.00013 -0.00020 1.90949 A12 1.88893 0.00023 -0.00002 0.00042 0.00040 1.88932 A13 1.95598 0.00111 0.00313 -0.00100 0.00216 1.95813 A14 2.18552 -0.00004 0.00106 -0.00041 0.00067 2.18620 A15 2.14168 -0.00106 -0.00424 0.00139 -0.00282 2.13885 A16 1.84903 0.00197 0.00126 0.00375 0.00501 1.85404 A17 1.91531 -0.00117 -0.00522 -0.00371 -0.00896 1.90634 A18 1.90598 -0.00208 -0.00536 -0.00625 -0.01165 1.89433 A19 1.83075 0.00074 -0.00216 -0.00168 -0.00392 1.82683 D1 3.12030 -0.00026 -0.00409 0.00468 0.00059 3.12089 D2 -1.08976 -0.00023 -0.00316 0.00468 0.00152 -1.08824 D3 1.01252 -0.00029 -0.00426 0.00458 0.00033 1.01285 D4 -0.97831 0.00083 0.00814 0.00232 0.01046 -0.96785 D5 1.09481 0.00086 0.00907 0.00232 0.01139 1.10620 D6 -3.08609 0.00080 0.00798 0.00222 0.01020 -3.07589 D7 1.09596 -0.00049 -0.00270 0.00033 -0.00238 1.09358 D8 -3.11411 -0.00047 -0.00178 0.00033 -0.00145 -3.11555 D9 -1.01183 -0.00053 -0.00287 0.00023 -0.00264 -1.01447 D10 -1.10560 -0.00055 0.01430 -0.03837 -0.02409 -1.12968 D11 2.03230 -0.00033 0.02592 -0.04649 -0.02059 2.01170 D12 3.01461 -0.00034 0.00597 -0.03484 -0.02885 2.98576 D13 -0.13068 -0.00012 0.01760 -0.04296 -0.02536 -0.15604 D14 0.93754 -0.00014 0.01415 -0.03604 -0.02188 0.91566 D15 -2.20775 0.00008 0.02578 -0.04416 -0.01839 -2.22614 D16 3.14147 0.00025 0.02147 -0.02374 -0.00229 3.13918 D17 -1.14390 -0.00065 0.01319 -0.03122 -0.01800 -1.16190 D18 -0.97955 0.00022 0.03353 -0.02824 0.00526 -0.97428 D19 1.01827 -0.00068 0.02526 -0.03573 -0.01044 1.00782 D20 1.07362 0.00073 0.02814 -0.02343 0.00469 1.07831 D21 3.07143 -0.00017 0.01987 -0.03091 -0.01102 3.06041 D22 3.00410 0.00299 0.13855 -0.01032 0.12825 3.13235 D23 -0.13390 0.00278 0.12731 -0.00243 0.12486 -0.00904 Item Value Threshold Converged? Maximum Force 0.006279 0.000450 NO RMS Force 0.001520 0.000300 NO Maximum Displacement 0.174378 0.001800 NO RMS Displacement 0.033426 0.001200 NO Predicted change in Energy=-1.089939D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069808 0.044690 0.002860 2 6 0 -0.031130 0.013188 1.538364 3 1 0 1.010526 -0.009765 1.869524 4 1 0 -0.502140 0.911629 1.956257 5 1 0 -0.556006 -0.862025 1.929759 6 6 0 -1.517654 0.047708 -0.498279 7 8 0 -2.171456 -1.098094 -0.182697 8 1 0 -3.077669 -1.000057 -0.531746 9 8 0 -2.044974 0.952372 -1.107374 10 7 0 0.709205 1.167950 -0.499901 11 1 0 0.674088 1.171556 -1.518814 12 1 0 0.246244 2.033942 -0.222304 13 1 0 0.386379 -0.882570 -0.369480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536313 0.000000 3 H 2.157434 1.093271 0.000000 4 H 2.180425 1.097124 1.773316 0.000000 5 H 2.184367 1.093015 1.784376 1.774669 0.000000 6 C 1.532125 2.521678 3.464316 2.793273 2.765456 7 O 2.399440 2.962768 3.939680 3.376496 2.669809 8 H 3.228703 3.820133 4.843564 4.059316 3.526591 9 O 2.440858 3.455077 4.373066 3.430427 3.838390 10 N 1.456483 2.456847 2.663078 2.750595 3.409517 11 H 2.034379 3.344470 3.604101 3.677933 4.188226 12 H 2.026749 2.694501 3.022683 2.562380 3.696161 13 H 1.098433 2.148619 2.482839 3.068822 2.484957 6 7 8 9 10 6 C 0.000000 7 O 1.356434 0.000000 8 H 1.879515 0.976047 0.000000 9 O 1.211396 2.252873 2.282495 0.000000 10 N 2.492759 3.678829 4.363677 2.828604 0.000000 11 H 2.666132 3.877324 4.445884 2.758736 1.019524 12 H 2.670697 3.956829 4.511020 2.683807 1.020459 13 H 2.123051 2.573686 3.469836 3.134163 2.079870 11 12 13 11 H 0.000000 12 H 1.614837 0.000000 13 H 2.371324 2.923584 0.000000 Stoichiometry C3H7NO2 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674108 0.109052 0.394599 2 6 0 1.234274 1.279944 -0.427281 3 1 0 2.267968 1.467218 -0.124551 4 1 0 1.230711 1.038694 -1.497546 5 1 0 0.642414 2.186778 -0.278833 6 6 0 -0.785561 -0.162962 0.016734 7 8 0 -1.599395 0.873991 0.336601 8 1 0 -2.496545 0.614064 0.053355 9 8 0 -1.195260 -1.175359 -0.507364 10 7 0 1.527148 -1.062857 0.252134 11 1 0 1.141865 -1.827778 0.805200 12 1 0 1.472111 -1.388754 -0.713318 13 1 0 0.671753 0.404511 1.452547 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0226941 3.1365348 2.2081803 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 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 248.4161782095 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 104 RedAO= T EigKep= 3.28D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/416867/Gau-6095.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999994 0.000947 0.000005 -0.003300 Ang= 0.39 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001012 0.001012 0.001780 Ang= 0.26 deg. Keep R1 ints in memory in canonical form, NReq=16771494. 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) = -323.739597886 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000067581 -0.000763814 -0.000751453 2 6 -0.000214733 0.000128535 0.000342905 3 1 -0.000021521 -0.000011974 -0.000022255 4 1 0.000024427 -0.000001655 -0.000083517 5 1 -0.000043332 -0.000101764 0.000043886 6 6 0.000171209 -0.000258103 0.000637471 7 8 -0.000028479 -0.000222346 0.000071318 8 1 -0.000078752 -0.000025077 -0.000062570 9 8 -0.000320288 0.000591381 -0.000251068 10 7 0.000405063 0.000395025 -0.000132599 11 1 0.000057210 0.000028943 0.000024188 12 1 -0.000067769 0.000007614 -0.000057058 13 1 0.000049385 0.000233233 0.000240752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000763814 RMS 0.000272902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000707130 RMS 0.000182070 Search for a local minimum. Step number 8 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 4 3 5 7 6 8 DE= -1.17D-04 DEPred=-1.09D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 4.5307D-01 5.2108D-01 Trust test= 1.08D+00 RLast= 1.74D-01 DXMaxT set to 4.53D-01 ITU= 1 -1 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00140 0.00234 0.00239 0.02183 0.03655 Eigenvalues --- 0.04145 0.05057 0.05463 0.05647 0.05793 Eigenvalues --- 0.06230 0.15675 0.15976 0.16002 0.16028 Eigenvalues --- 0.16349 0.16787 0.17560 0.18832 0.24948 Eigenvalues --- 0.25141 0.28375 0.28910 0.31834 0.34664 Eigenvalues --- 0.34794 0.34812 0.34824 0.37115 0.37243 Eigenvalues --- 0.40297 0.43182 0.84854 RFO step: Lambda=-2.89065389D-05 EMin= 1.39674618D-03 Quartic linear search produced a step of 0.13053. Iteration 1 RMS(Cart)= 0.02095026 RMS(Int)= 0.00038946 Iteration 2 RMS(Cart)= 0.00038615 RMS(Int)= 0.00000519 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90321 0.00027 0.00003 0.00110 0.00113 2.90435 R2 2.89530 0.00011 -0.00071 -0.00058 -0.00129 2.89400 R3 2.75235 0.00060 -0.00012 0.00242 0.00231 2.75466 R4 2.07574 -0.00026 -0.00006 -0.00087 -0.00093 2.07481 R5 2.06598 -0.00003 0.00001 -0.00009 -0.00008 2.06590 R6 2.07326 -0.00004 -0.00002 -0.00014 -0.00016 2.07310 R7 2.06550 0.00012 0.00003 0.00047 0.00050 2.06599 R8 2.56329 0.00026 -0.00086 -0.00024 -0.00110 2.56219 R9 2.28921 0.00071 -0.00030 0.00075 0.00044 2.28965 R10 1.84446 0.00009 -0.00015 0.00009 -0.00007 1.84440 R11 1.92662 -0.00003 0.00006 0.00015 0.00021 1.92683 R12 1.92839 0.00002 0.00003 0.00030 0.00033 1.92872 A1 1.92916 -0.00051 -0.00071 -0.00548 -0.00618 1.92298 A2 1.92555 0.00012 -0.00012 -0.00058 -0.00071 1.92484 A3 1.88707 0.00005 0.00021 0.00001 0.00022 1.88730 A4 1.97253 0.00025 -0.00027 0.00082 0.00053 1.97306 A5 1.85798 0.00022 0.00075 0.00455 0.00530 1.86328 A6 1.88798 -0.00012 0.00020 0.00100 0.00120 1.88918 A7 1.90410 -0.00001 0.00000 -0.00036 -0.00036 1.90374 A8 1.93168 -0.00010 0.00002 -0.00063 -0.00061 1.93106 A9 1.94145 0.00003 -0.00006 0.00036 0.00030 1.94175 A10 1.88689 0.00004 -0.00005 0.00003 -0.00002 1.88688 A11 1.90949 -0.00000 0.00003 0.00014 0.00018 1.90967 A12 1.88932 0.00005 0.00006 0.00046 0.00052 1.88984 A13 1.95813 -0.00001 -0.00029 -0.00065 -0.00095 1.95718 A14 2.18620 -0.00003 -0.00011 -0.00008 -0.00020 2.18600 A15 2.13885 0.00003 0.00041 0.00073 0.00112 2.13998 A16 1.85404 0.00004 0.00042 0.00008 0.00050 1.85454 A17 1.90634 0.00009 -0.00022 0.00049 0.00027 1.90661 A18 1.89433 -0.00005 -0.00054 -0.00100 -0.00154 1.89279 A19 1.82683 -0.00003 -0.00012 -0.00117 -0.00129 1.82554 D1 3.12089 -0.00000 0.00082 -0.00011 0.00072 3.12161 D2 -1.08824 -0.00002 0.00078 -0.00067 0.00010 -1.08814 D3 1.01285 -0.00001 0.00082 -0.00027 0.00054 1.01339 D4 -0.96785 0.00003 -0.00012 -0.00345 -0.00357 -0.97141 D5 1.10620 0.00001 -0.00017 -0.00401 -0.00418 1.10202 D6 -3.07589 0.00002 -0.00013 -0.00362 -0.00374 -3.07963 D7 1.09358 -0.00002 0.00018 -0.00256 -0.00238 1.09120 D8 -3.11555 -0.00003 0.00014 -0.00313 -0.00299 -3.11855 D9 -1.01447 -0.00002 0.00018 -0.00273 -0.00255 -1.01702 D10 -1.12968 -0.00005 -0.00576 -0.03512 -0.04087 -1.17055 D11 2.01170 -0.00005 -0.00742 -0.04161 -0.04902 1.96268 D12 2.98576 0.00001 -0.00486 -0.03075 -0.03561 2.95015 D13 -0.15604 0.00000 -0.00652 -0.03724 -0.04376 -0.19981 D14 0.91566 -0.00013 -0.00544 -0.03538 -0.04083 0.87483 D15 -2.22614 -0.00013 -0.00711 -0.04187 -0.04898 -2.27513 D16 3.13918 0.00013 -0.00422 -0.02130 -0.02552 3.11366 D17 -1.16190 0.00011 -0.00476 -0.02295 -0.02771 -1.18961 D18 -0.97428 -0.00027 -0.00544 -0.02834 -0.03378 -1.00806 D19 1.00782 -0.00029 -0.00598 -0.02999 -0.03597 0.97186 D20 1.07831 0.00007 -0.00453 -0.02157 -0.02610 1.05220 D21 3.06041 0.00005 -0.00507 -0.02322 -0.02829 3.03212 D22 3.13235 0.00003 -0.00857 -0.00370 -0.01228 3.12007 D23 -0.00904 0.00004 -0.00696 0.00259 -0.00437 -0.01341 Item Value Threshold Converged? Maximum Force 0.000707 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.097056 0.001800 NO RMS Displacement 0.020955 0.001200 NO Predicted change in Energy=-1.644358D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069955 0.043699 0.003332 2 6 0 -0.032560 0.015846 1.539539 3 1 0 1.008831 -0.009950 1.871181 4 1 0 -0.500259 0.917413 1.954180 5 1 0 -0.561023 -0.856567 1.933084 6 6 0 -1.519826 0.051432 -0.489745 7 8 0 -2.160157 -1.110971 -0.212031 8 1 0 -3.072656 -1.005850 -0.542025 9 8 0 -2.060914 0.975883 -1.056015 10 7 0 0.710320 1.167006 -0.500901 11 1 0 0.696728 1.154858 -1.520375 12 1 0 0.231838 2.032212 -0.247594 13 1 0 0.385237 -0.884485 -0.366462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536914 0.000000 3 H 2.157664 1.093228 0.000000 4 H 2.180446 1.097038 1.773202 0.000000 5 H 2.185308 1.093277 1.784667 1.775145 0.000000 6 C 1.531441 2.516191 3.460036 2.786074 2.759323 7 O 2.397622 2.977311 3.948988 3.400305 2.687651 8 H 3.227256 3.823474 4.844989 4.067826 3.529412 9 O 2.440308 3.431150 4.354730 3.391214 3.813431 10 N 1.457703 2.457730 2.664791 2.748677 3.411077 11 H 2.035721 3.345487 3.599561 3.682620 4.189767 12 H 2.026876 2.707302 3.043576 2.574210 3.705271 13 H 1.097941 2.148951 2.482082 3.068602 2.486785 6 7 8 9 10 6 C 0.000000 7 O 1.355850 0.000000 8 H 1.879324 0.976013 0.000000 9 O 1.211630 2.253246 2.283654 0.000000 10 N 2.493628 3.675903 4.362786 2.832740 0.000000 11 H 2.681951 3.873957 4.453547 2.802187 1.019637 12 H 2.655269 3.950001 4.498466 2.650677 1.020633 13 H 2.126124 2.560112 3.464473 3.149620 2.081435 11 12 13 11 H 0.000000 12 H 1.614263 0.000000 13 H 2.363782 2.923147 0.000000 Stoichiometry C3H7NO2 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672521 0.117850 0.396518 2 6 0 1.224175 1.279255 -0.445456 3 1 0 2.256176 1.479432 -0.145372 4 1 0 1.223322 1.018851 -1.511140 5 1 0 0.625159 2.184194 -0.313092 6 6 0 -0.783558 -0.165514 0.015924 7 8 0 -1.609542 0.852424 0.362161 8 1 0 -2.502351 0.592887 0.065288 9 8 0 -1.179143 -1.167841 -0.538064 10 7 0 1.533437 -1.051634 0.269911 11 1 0 1.168052 -1.802741 0.854713 12 1 0 1.456662 -1.407515 -0.683580 13 1 0 0.669575 0.430122 1.449111 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0235819 3.1173477 2.2225095 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 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 248.4229421659 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 104 RedAO= T EigKep= 3.31D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Initial guess from the checkpoint file: "/scratch/webmo-13362/416867/Gau-6095.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000833 0.000158 -0.003406 Ang= 0.40 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 canonical form, NReq=16771494. 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) = -323.739621369 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000427061 -0.000335082 -0.000703367 2 6 -0.000124530 0.000176094 0.000328008 3 1 -0.000007784 -0.000024948 0.000002076 4 1 0.000009875 -0.000003135 -0.000083347 5 1 0.000002622 -0.000057558 -0.000008737 6 6 0.000302863 0.000222752 0.000501219 7 8 -0.000286965 -0.000414873 0.000105770 8 1 -0.000128695 -0.000063857 -0.000145305 9 8 -0.000239943 0.000302256 -0.000179369 10 7 -0.000041620 0.000145380 -0.000073983 11 1 0.000075566 -0.000100948 0.000045167 12 1 -0.000005718 -0.000080901 0.000088058 13 1 0.000017267 0.000234819 0.000123811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703367 RMS 0.000224584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000599124 RMS 0.000144952 Search for a local minimum. Step number 9 out of a maximum of 64 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 3 5 7 6 8 9 DE= -2.35D-05 DEPred=-1.64D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 7.6197D-01 3.9094D-01 Trust test= 1.43D+00 RLast= 1.30D-01 DXMaxT set to 4.53D-01 ITU= 1 1 -1 1 0 -1 1 1 0 Eigenvalues --- 0.00081 0.00233 0.00239 0.02195 0.03463 Eigenvalues --- 0.04221 0.05216 0.05471 0.05660 0.05852 Eigenvalues --- 0.06104 0.15661 0.15969 0.16006 0.16018 Eigenvalues --- 0.16505 0.16846 0.17049 0.18683 0.25074 Eigenvalues --- 0.25345 0.28252 0.28931 0.32455 0.34608 Eigenvalues --- 0.34792 0.34813 0.34836 0.37235 0.37729 Eigenvalues --- 0.40617 0.44540 0.83182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-2.04929050D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.06719 -1.06719 Iteration 1 RMS(Cart)= 0.02327657 RMS(Int)= 0.00045624 Iteration 2 RMS(Cart)= 0.00049703 RMS(Int)= 0.00001006 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00001006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90435 0.00023 0.00121 0.00064 0.00185 2.90619 R2 2.89400 0.00024 -0.00138 0.00074 -0.00064 2.89336 R3 2.75466 -0.00003 0.00246 -0.00179 0.00067 2.75533 R4 2.07481 -0.00023 -0.00099 -0.00059 -0.00158 2.07323 R5 2.06590 -0.00001 -0.00009 0.00003 -0.00006 2.06585 R6 2.07310 -0.00004 -0.00017 -0.00012 -0.00029 2.07281 R7 2.06599 0.00004 0.00053 -0.00007 0.00046 2.06645 R8 2.56219 0.00060 -0.00118 0.00164 0.00047 2.56265 R9 2.28965 0.00042 0.00047 -0.00014 0.00033 2.28998 R10 1.84440 0.00016 -0.00007 0.00025 0.00018 1.84458 R11 1.92683 -0.00004 0.00023 -0.00015 0.00008 1.92691 R12 1.92872 -0.00004 0.00035 -0.00026 0.00009 1.92880 A1 1.92298 -0.00028 -0.00660 -0.00036 -0.00696 1.91602 A2 1.92484 0.00002 -0.00075 -0.00076 -0.00154 1.92330 A3 1.88730 0.00008 0.00024 0.00149 0.00175 1.88905 A4 1.97306 0.00013 0.00057 -0.00084 -0.00032 1.97274 A5 1.86328 0.00013 0.00566 0.00067 0.00633 1.86961 A6 1.88918 -0.00008 0.00128 -0.00003 0.00124 1.89042 A7 1.90374 0.00003 -0.00038 0.00047 0.00008 1.90382 A8 1.93106 -0.00010 -0.00066 -0.00055 -0.00120 1.92986 A9 1.94175 -0.00002 0.00031 -0.00052 -0.00021 1.94154 A10 1.88688 0.00004 -0.00002 0.00044 0.00043 1.88731 A11 1.90967 -0.00001 0.00019 -0.00021 -0.00002 1.90965 A12 1.88984 0.00006 0.00055 0.00039 0.00095 1.89079 A13 1.95718 0.00024 -0.00102 0.00142 0.00038 1.95757 A14 2.18600 -0.00006 -0.00022 -0.00024 -0.00048 2.18552 A15 2.13998 -0.00018 0.00120 -0.00116 0.00003 2.14000 A16 1.85454 0.00008 0.00054 0.00012 0.00066 1.85519 A17 1.90661 -0.00003 0.00029 -0.00035 -0.00006 1.90655 A18 1.89279 -0.00012 -0.00164 -0.00030 -0.00195 1.89084 A19 1.82554 0.00011 -0.00137 0.00266 0.00129 1.82683 D1 3.12161 0.00002 0.00076 0.00178 0.00253 3.12414 D2 -1.08814 0.00002 0.00011 0.00228 0.00239 -1.08575 D3 1.01339 0.00002 0.00058 0.00206 0.00264 1.01603 D4 -0.97141 0.00000 -0.00380 -0.00010 -0.00390 -0.97531 D5 1.10202 0.00001 -0.00446 0.00040 -0.00404 1.09798 D6 -3.07963 0.00001 -0.00399 0.00018 -0.00379 -3.08342 D7 1.09120 -0.00003 -0.00254 0.00032 -0.00223 1.08897 D8 -3.11855 -0.00003 -0.00320 0.00082 -0.00237 -3.12092 D9 -1.01702 -0.00003 -0.00273 0.00060 -0.00213 -1.01915 D10 -1.17055 -0.00012 -0.04361 -0.00506 -0.04866 -1.21921 D11 1.96268 -0.00003 -0.05232 -0.00280 -0.05510 1.90758 D12 2.95015 -0.00003 -0.03800 -0.00319 -0.04119 2.90897 D13 -0.19981 0.00006 -0.04670 -0.00092 -0.04763 -0.24743 D14 0.87483 -0.00010 -0.04357 -0.00310 -0.04669 0.82814 D15 -2.27513 -0.00001 -0.05228 -0.00084 -0.05313 -2.32825 D16 3.11366 0.00006 -0.02724 0.00266 -0.02457 3.08909 D17 -1.18961 0.00011 -0.02957 0.00546 -0.02411 -1.21372 D18 -1.00806 -0.00019 -0.03605 0.00100 -0.03505 -1.04311 D19 0.97186 -0.00014 -0.03838 0.00380 -0.03459 0.93727 D20 1.05220 0.00000 -0.02786 0.00131 -0.02655 1.02566 D21 3.03212 0.00006 -0.03019 0.00411 -0.02608 3.00604 D22 3.12007 0.00015 -0.01310 0.00743 -0.00567 3.11440 D23 -0.01341 0.00006 -0.00466 0.00524 0.00058 -0.01283 Item Value Threshold Converged? Maximum Force 0.000599 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.112028 0.001800 NO RMS Displacement 0.023283 0.001200 NO Predicted change in Energy=-1.043624D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069832 0.041707 0.004109 2 6 0 -0.032602 0.020188 1.541399 3 1 0 1.008623 -0.007582 1.873305 4 1 0 -0.497451 0.925375 1.950922 5 1 0 -0.563991 -0.849160 1.938444 6 6 0 -1.522704 0.055572 -0.478846 7 8 0 -2.150368 -1.123790 -0.246154 8 1 0 -3.067667 -1.012592 -0.560778 9 8 0 -2.078057 0.999951 -0.996732 10 7 0 0.710464 1.164317 -0.502667 11 1 0 0.717358 1.135761 -1.521922 12 1 0 0.218025 2.027973 -0.271607 13 1 0 0.383804 -0.887196 -0.363305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537891 0.000000 3 H 2.158562 1.093198 0.000000 4 H 2.180323 1.096886 1.773329 0.000000 5 H 2.186205 1.093521 1.784829 1.775827 0.000000 6 C 1.531102 2.510586 3.456041 2.776954 2.753355 7 O 2.397842 2.998160 3.964499 3.429046 2.713758 8 H 3.227640 3.833719 4.852932 4.082936 3.541358 9 O 2.439853 3.403811 4.333571 3.345525 3.785085 10 N 1.458059 2.457515 2.665988 2.745223 3.411356 11 H 2.036023 3.345276 3.594389 3.685195 4.189976 12 H 2.025866 2.716800 3.060911 2.582104 3.711303 13 H 1.097105 2.150496 2.483253 3.068822 2.489540 6 7 8 9 10 6 C 0.000000 7 O 1.356098 0.000000 8 H 1.880053 0.976110 0.000000 9 O 1.211807 2.253635 2.284669 0.000000 10 N 2.493376 3.672273 4.360801 2.836718 0.000000 11 H 2.696793 3.867429 4.457088 2.847563 1.019678 12 H 2.638835 3.942530 4.486026 2.618135 1.020680 13 H 2.130008 2.547887 3.459389 3.165962 2.082026 11 12 13 11 H 0.000000 12 H 1.615135 0.000000 13 H 2.354996 2.921318 0.000000 Stoichiometry C3H7NO2 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671081 0.126877 0.399573 2 6 0 1.217255 1.275684 -0.464745 3 1 0 2.247846 1.487457 -0.167899 4 1 0 1.218381 0.993632 -1.524747 5 1 0 0.612855 2.179741 -0.349994 6 6 0 -0.781256 -0.166560 0.013718 7 8 0 -1.621613 0.829090 0.389859 8 1 0 -2.510560 0.567839 0.082756 9 8 0 -1.162189 -1.155855 -0.573363 10 7 0 1.537332 -1.040881 0.290543 11 1 0 1.190237 -1.775381 0.906804 12 1 0 1.440891 -1.425555 -0.649941 13 1 0 0.666961 0.456545 1.445968 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0280669 3.0919801 2.2390589 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 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 248.4149764248 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 104 RedAO= T EigKep= 3.35D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Initial guess from the checkpoint file: "/scratch/webmo-13362/416867/Gau-6095.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999995 0.000664 0.000536 -0.003039 Ang= 0.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 canonical form, NReq=16771494. 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) = -323.739631779 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000338700 0.000115229 -0.000120410 2 6 -0.000060678 0.000003921 0.000078781 3 1 0.000006940 -0.000024780 -0.000012333 4 1 -0.000010530 -0.000005851 -0.000049797 5 1 0.000005014 -0.000013917 0.000014521 6 6 0.000004329 0.000006535 0.000270670 7 8 -0.000103752 -0.000251535 0.000034926 8 1 -0.000065593 0.000012113 -0.000068585 9 8 -0.000051251 0.000146447 -0.000144253 10 7 -0.000148648 0.000039863 -0.000127774 11 1 0.000062923 -0.000000826 0.000050949 12 1 0.000062866 -0.000033982 0.000046971 13 1 -0.000040319 0.000006782 0.000026334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338700 RMS 0.000103171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000281180 RMS 0.000068645 Search for a local minimum. Step number 10 out of a maximum of 64 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 5 7 6 8 9 10 DE= -1.04D-05 DEPred=-1.04D-05 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 7.6197D-01 4.1990D-01 Trust test= 9.97D-01 RLast= 1.40D-01 DXMaxT set to 4.53D-01 ITU= 1 1 1 -1 1 0 -1 1 1 0 Eigenvalues --- 0.00091 0.00233 0.00239 0.02176 0.03582 Eigenvalues --- 0.04255 0.05344 0.05522 0.05667 0.05857 Eigenvalues --- 0.06029 0.15550 0.15948 0.16008 0.16014 Eigenvalues --- 0.16555 0.16780 0.17044 0.18705 0.25133 Eigenvalues --- 0.25186 0.28270 0.28885 0.32659 0.34619 Eigenvalues --- 0.34793 0.34816 0.34858 0.36520 0.37241 Eigenvalues --- 0.40562 0.42368 0.82381 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-1.33482413D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21334 -0.56133 0.34799 Iteration 1 RMS(Cart)= 0.00247788 RMS(Int)= 0.00000737 Iteration 2 RMS(Cart)= 0.00000614 RMS(Int)= 0.00000355 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90619 0.00003 -0.00000 0.00003 0.00003 2.90622 R2 2.89336 0.00017 0.00031 0.00034 0.00065 2.89402 R3 2.75533 0.00000 -0.00066 0.00057 -0.00009 2.75524 R4 2.07323 -0.00003 -0.00001 -0.00003 -0.00004 2.07319 R5 2.06585 0.00000 0.00002 0.00000 0.00002 2.06586 R6 2.07281 -0.00002 -0.00001 -0.00005 -0.00006 2.07275 R7 2.06645 0.00001 -0.00007 0.00010 0.00003 2.06648 R8 2.56265 0.00028 0.00048 0.00023 0.00072 2.56337 R9 2.28998 0.00020 -0.00008 0.00028 0.00020 2.29018 R10 1.84458 0.00008 0.00006 0.00008 0.00014 1.84472 R11 1.92691 -0.00005 -0.00006 -0.00018 -0.00024 1.92667 R12 1.92880 -0.00005 -0.00010 -0.00015 -0.00024 1.92856 A1 1.91602 -0.00008 0.00067 -0.00074 -0.00007 1.91594 A2 1.92330 0.00003 -0.00008 0.00046 0.00039 1.92369 A3 1.88905 0.00001 0.00029 -0.00043 -0.00014 1.88891 A4 1.97274 0.00004 -0.00025 0.00060 0.00036 1.97311 A5 1.86961 0.00000 -0.00049 -0.00033 -0.00082 1.86879 A6 1.89042 -0.00000 -0.00015 0.00038 0.00024 1.89066 A7 1.90382 -0.00001 0.00014 -0.00014 0.00000 1.90382 A8 1.92986 -0.00007 -0.00004 -0.00038 -0.00043 1.92944 A9 1.94154 0.00003 -0.00015 0.00030 0.00015 1.94169 A10 1.88731 0.00004 0.00010 0.00022 0.00032 1.88763 A11 1.90965 -0.00001 -0.00007 -0.00003 -0.00009 1.90956 A12 1.89079 0.00002 0.00002 0.00004 0.00006 1.89085 A13 1.95757 0.00015 0.00041 0.00014 0.00056 1.95813 A14 2.18552 -0.00010 -0.00003 -0.00036 -0.00039 2.18513 A15 2.14000 -0.00005 -0.00039 0.00023 -0.00014 2.13986 A16 1.85519 -0.00003 -0.00003 -0.00043 -0.00046 1.85473 A17 1.90655 0.00007 -0.00011 0.00085 0.00074 1.90729 A18 1.89084 0.00002 0.00012 0.00041 0.00053 1.89137 A19 1.82683 0.00002 0.00072 0.00006 0.00078 1.82761 D1 3.12414 -0.00002 0.00029 -0.00130 -0.00101 3.12313 D2 -1.08575 -0.00002 0.00047 -0.00135 -0.00087 -1.08662 D3 1.01603 -0.00002 0.00037 -0.00136 -0.00099 1.01504 D4 -0.97531 -0.00000 0.00041 -0.00074 -0.00033 -0.97564 D5 1.09798 0.00000 0.00059 -0.00078 -0.00019 1.09779 D6 -3.08342 -0.00000 0.00049 -0.00079 -0.00031 -3.08373 D7 1.08897 0.00002 0.00035 -0.00026 0.00009 1.08906 D8 -3.12092 0.00002 0.00054 -0.00030 0.00023 -3.12069 D9 -1.01915 0.00002 0.00044 -0.00032 0.00012 -1.01903 D10 -1.21921 -0.00003 0.00384 -0.00045 0.00339 -1.21582 D11 1.90758 0.00006 0.00530 0.00054 0.00583 1.91341 D12 2.90897 -0.00004 0.00360 -0.00092 0.00268 2.91165 D13 -0.24743 0.00005 0.00507 0.00006 0.00513 -0.24230 D14 0.82814 -0.00006 0.00425 -0.00154 0.00272 0.83086 D15 -2.32825 0.00002 0.00571 -0.00055 0.00517 -2.32309 D16 3.08909 -0.00000 0.00364 0.00047 0.00410 3.09319 D17 -1.21372 0.00007 0.00450 0.00119 0.00569 -1.20803 D18 -1.04311 -0.00005 0.00428 0.00028 0.00456 -1.03856 D19 0.93727 0.00001 0.00514 0.00100 0.00614 0.94341 D20 1.02566 -0.00003 0.00342 0.00049 0.00391 1.02957 D21 3.00604 0.00004 0.00428 0.00121 0.00549 3.01153 D22 3.11440 0.00008 0.00306 0.00031 0.00338 3.11778 D23 -0.01283 -0.00000 0.00164 -0.00064 0.00100 -0.01183 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.009688 0.001800 NO RMS Displacement 0.002478 0.001200 NO Predicted change in Energy=-6.228037D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069661 0.041881 0.003980 2 6 0 -0.032412 0.020135 1.541281 3 1 0 1.008817 -0.008094 1.873170 4 1 0 -0.497094 0.925510 1.950495 5 1 0 -0.564092 -0.849034 1.938373 6 6 0 -1.522907 0.054937 -0.478968 7 8 0 -2.151895 -1.123477 -0.242859 8 1 0 -3.068173 -1.012911 -0.560889 9 8 0 -2.076824 0.997535 -1.001859 10 7 0 0.710552 1.164325 -0.503155 11 1 0 0.714369 1.138454 -1.522370 12 1 0 0.221397 2.028485 -0.267615 13 1 0 0.383527 -0.887222 -0.363416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537906 0.000000 3 H 2.158583 1.093208 0.000000 4 H 2.180004 1.096854 1.773517 0.000000 5 H 2.186337 1.093537 1.784789 1.775850 0.000000 6 C 1.531448 2.510815 3.456320 2.777135 2.753185 7 O 2.398893 2.997201 3.963806 3.427465 2.711865 8 H 3.228426 3.834338 4.853467 4.083500 3.541693 9 O 2.440019 3.406243 4.335696 3.349198 3.787234 10 N 1.458013 2.457821 2.666543 2.745148 3.411656 11 H 2.036399 3.345785 3.595965 3.684261 4.190623 12 H 2.026098 2.714773 3.057882 2.579301 3.709918 13 H 1.097083 2.150389 2.483177 3.068497 2.489513 6 7 8 9 10 6 C 0.000000 7 O 1.356478 0.000000 8 H 1.880122 0.976183 0.000000 9 O 1.211912 2.253976 2.284539 0.000000 10 N 2.493926 3.673608 4.361474 2.836546 0.000000 11 H 2.695942 3.868973 4.456506 2.842806 1.019550 12 H 2.642378 3.945630 4.489696 2.623699 1.020551 13 H 2.129672 2.549258 3.459628 3.164371 2.082143 11 12 13 11 H 0.000000 12 H 1.615421 0.000000 13 H 2.357116 2.921782 0.000000 Stoichiometry C3H7NO2 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671400 0.126255 0.399446 2 6 0 1.217505 1.276454 -0.463088 3 1 0 2.247868 1.488282 -0.165456 4 1 0 1.218962 0.995452 -1.523336 5 1 0 0.612758 2.180195 -0.347519 6 6 0 -0.781402 -0.166321 0.013317 7 8 0 -1.621710 0.830660 0.387407 8 1 0 -2.510998 0.567535 0.082670 9 8 0 -1.163039 -1.157471 -0.570383 10 7 0 1.537602 -1.041376 0.289297 11 1 0 1.188604 -1.778365 0.901287 12 1 0 1.445977 -1.422000 -0.653175 13 1 0 0.666592 0.454697 1.446200 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0272659 3.0928937 2.2368895 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 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 248.3851464118 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 104 RedAO= T EigKep= 3.34D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Initial guess from the checkpoint file: "/scratch/webmo-13362/416867/Gau-6095.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000052 0.000022 0.000025 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=16771494. 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) = -323.739632501 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000096710 0.000039239 -0.000065358 2 6 0.000006190 0.000020256 0.000015880 3 1 -0.000000619 -0.000000861 0.000011285 4 1 -0.000001955 0.000003941 0.000007830 5 1 0.000008295 0.000006391 -0.000015586 6 6 -0.000001260 0.000027894 -0.000017502 7 8 0.000011036 0.000023338 -0.000004530 8 1 -0.000012572 0.000006601 -0.000004852 9 8 -0.000024645 -0.000027099 0.000011506 10 7 -0.000094637 -0.000100104 0.000072375 11 1 0.000003734 -0.000013984 -0.000010695 12 1 0.000000510 0.000016452 0.000005465 13 1 0.000009214 -0.000002063 -0.000005820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100104 RMS 0.000033916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146990 RMS 0.000023878 Search for a local minimum. Step number 11 out of a maximum of 64 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 5 7 6 8 9 10 11 DE= -7.22D-07 DEPred=-6.23D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.69D-02 DXMaxT set to 4.53D-01 ITU= 0 1 1 1 -1 1 0 -1 1 1 0 Eigenvalues --- 0.00092 0.00232 0.00240 0.02200 0.03612 Eigenvalues --- 0.04064 0.04863 0.05464 0.05672 0.05814 Eigenvalues --- 0.06039 0.15609 0.15969 0.16007 0.16207 Eigenvalues --- 0.16301 0.16817 0.16914 0.18333 0.24753 Eigenvalues --- 0.25443 0.28275 0.28506 0.34390 0.34638 Eigenvalues --- 0.34792 0.34817 0.35447 0.37243 0.37769 Eigenvalues --- 0.40275 0.42411 0.83242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 RFO step: Lambda=-1.63411583D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85884 0.23570 -0.16855 0.07402 Iteration 1 RMS(Cart)= 0.00096104 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90622 0.00002 0.00009 0.00002 0.00011 2.90633 R2 2.89402 0.00003 -0.00006 0.00016 0.00011 2.89412 R3 2.75524 -0.00015 -0.00009 -0.00027 -0.00036 2.75488 R4 2.07319 0.00001 -0.00007 0.00005 -0.00002 2.07316 R5 2.06586 0.00000 -0.00000 0.00001 0.00001 2.06587 R6 2.07275 0.00001 -0.00001 0.00001 0.00001 2.07276 R7 2.06648 -0.00001 0.00000 -0.00002 -0.00002 2.06647 R8 2.56337 -0.00003 0.00002 -0.00007 -0.00005 2.56332 R9 2.29018 -0.00001 -0.00003 0.00004 0.00001 2.29019 R10 1.84472 0.00001 0.00000 0.00004 0.00004 1.84476 R11 1.92667 0.00001 0.00003 -0.00001 0.00002 1.92669 R12 1.92856 0.00001 0.00002 0.00001 0.00003 1.92859 A1 1.91594 0.00001 -0.00019 -0.00010 -0.00029 1.91565 A2 1.92369 -0.00001 -0.00015 -0.00000 -0.00015 1.92354 A3 1.88891 0.00001 0.00017 -0.00002 0.00015 1.88905 A4 1.97311 -0.00001 -0.00012 0.00002 -0.00010 1.97301 A5 1.86879 0.00001 0.00032 -0.00003 0.00029 1.86909 A6 1.89066 0.00000 -0.00000 0.00014 0.00013 1.89079 A7 1.90382 0.00002 0.00003 0.00005 0.00009 1.90391 A8 1.92944 0.00001 -0.00001 -0.00000 -0.00001 1.92943 A9 1.94169 -0.00002 -0.00006 -0.00004 -0.00010 1.94158 A10 1.88763 -0.00001 -0.00000 0.00003 0.00002 1.88765 A11 1.90956 -0.00000 -0.00000 -0.00003 -0.00003 1.90952 A12 1.89085 0.00000 0.00004 -0.00001 0.00004 1.89089 A13 1.95813 0.00001 0.00003 0.00003 0.00006 1.95818 A14 2.18513 0.00004 0.00002 0.00004 0.00007 2.18520 A15 2.13986 -0.00004 -0.00006 -0.00007 -0.00013 2.13973 A16 1.85473 -0.00001 0.00009 -0.00015 -0.00006 1.85467 A17 1.90729 -0.00002 -0.00013 0.00018 0.00005 1.90734 A18 1.89137 0.00002 -0.00014 0.00027 0.00013 1.89150 A19 1.82761 0.00001 0.00011 0.00006 0.00017 1.82778 D1 3.12313 0.00001 0.00033 0.00005 0.00038 3.12351 D2 -1.08662 0.00001 0.00034 0.00012 0.00046 -1.08616 D3 1.01504 0.00001 0.00035 0.00008 0.00043 1.01547 D4 -0.97564 -0.00001 -0.00006 0.00000 -0.00005 -0.97570 D5 1.09779 -0.00000 -0.00005 0.00007 0.00002 1.09781 D6 -3.08373 -0.00000 -0.00004 0.00004 -0.00000 -3.08374 D7 1.08906 -0.00001 -0.00005 0.00015 0.00011 1.08917 D8 -3.12069 -0.00000 -0.00004 0.00022 0.00019 -3.12051 D9 -1.01903 -0.00000 -0.00003 0.00019 0.00016 -1.01887 D10 -1.21582 -0.00001 -0.00205 0.00001 -0.00205 -1.21787 D11 1.91341 -0.00002 -0.00240 0.00007 -0.00234 1.91108 D12 2.91165 0.00001 -0.00164 0.00007 -0.00156 2.91008 D13 -0.24230 0.00000 -0.00199 0.00013 -0.00186 -0.24416 D14 0.83086 0.00000 -0.00178 -0.00009 -0.00186 0.82900 D15 -2.32309 -0.00000 -0.00213 -0.00003 -0.00215 -2.32524 D16 3.09319 -0.00000 -0.00101 -0.00013 -0.00115 3.09205 D17 -1.20803 0.00001 -0.00103 0.00018 -0.00085 -1.20888 D18 -1.03856 -0.00001 -0.00146 -0.00025 -0.00171 -1.04027 D19 0.94341 -0.00000 -0.00147 0.00005 -0.00142 0.94199 D20 1.02957 -0.00000 -0.00113 -0.00019 -0.00132 1.02825 D21 3.01153 0.00000 -0.00115 0.00012 -0.00102 3.01051 D22 3.11778 -0.00000 -0.00010 -0.00018 -0.00029 3.11749 D23 -0.01183 0.00000 0.00024 -0.00024 -0.00001 -0.01184 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.004575 0.001800 NO RMS Displacement 0.000961 0.001200 YES Predicted change in Energy=-8.041772D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069588 0.041743 0.003979 2 6 0 -0.032338 0.020359 1.541343 3 1 0 1.008867 -0.007696 1.873332 4 1 0 -0.497180 0.925754 1.950339 5 1 0 -0.563913 -0.848822 1.938525 6 6 0 -1.523027 0.055094 -0.478557 7 8 0 -2.151573 -1.123899 -0.244313 8 1 0 -3.068050 -1.012925 -0.561692 9 8 0 -2.077591 0.998430 -0.999438 10 7 0 0.710406 1.164096 -0.503144 11 1 0 0.715252 1.137529 -1.522346 12 1 0 0.220782 2.028256 -0.268515 13 1 0 0.383558 -0.887395 -0.363345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537963 0.000000 3 H 2.158700 1.093211 0.000000 4 H 2.180051 1.096858 1.773538 0.000000 5 H 2.186305 1.093527 1.784763 1.775869 0.000000 6 C 1.531505 2.510648 3.456271 2.776678 2.753044 7 O 2.398965 2.998175 3.964683 3.428496 2.713137 8 H 3.228481 3.834838 4.853976 4.083889 3.542417 9 O 2.440117 3.405180 4.334895 3.347261 3.786184 10 N 1.457821 2.457586 2.666424 2.744932 3.411375 11 H 2.036268 3.345616 3.595605 3.684342 4.190403 12 H 2.026031 2.715014 3.058380 2.579591 3.710033 13 H 1.097072 2.150540 2.483467 3.068606 2.489537 6 7 8 9 10 6 C 0.000000 7 O 1.356453 0.000000 8 H 1.880072 0.976204 0.000000 9 O 1.211917 2.253879 2.284334 0.000000 10 N 2.493735 3.673260 4.361144 2.836666 0.000000 11 H 2.696490 3.868606 4.456533 2.844776 1.019559 12 H 2.641658 3.945217 4.489004 2.622462 1.020566 13 H 2.129936 2.548920 3.459581 3.165154 2.082064 11 12 13 11 H 0.000000 12 H 1.615546 0.000000 13 H 2.356612 2.921730 0.000000 Stoichiometry C3H7NO2 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671429 0.126511 0.399649 2 6 0 1.217545 1.276044 -0.463867 3 1 0 2.247981 1.488061 -0.166611 4 1 0 1.218740 0.994261 -1.523911 5 1 0 0.612876 2.179887 -0.348781 6 6 0 -0.781326 -0.166254 0.013256 7 8 0 -1.622079 0.829883 0.388499 8 1 0 -2.511205 0.566750 0.083226 9 8 0 -1.162614 -1.156740 -0.571807 10 7 0 1.537469 -1.041055 0.290077 11 1 0 1.189260 -1.777282 0.903445 12 1 0 1.445080 -1.422880 -0.651850 13 1 0 0.666644 0.455638 1.446176 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0279219 3.0917758 2.2376436 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 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 248.3883947339 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 104 RedAO= T EigKep= 3.34D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Initial guess from the checkpoint file: "/scratch/webmo-13362/416867/Gau-6095.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000024 0.000020 -0.000038 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=16771494. 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) = -323.739632578 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000023306 0.000024658 -0.000002124 2 6 -0.000005084 -0.000004778 0.000003863 3 1 -0.000000700 0.000000468 0.000000128 4 1 0.000000687 -0.000000010 0.000001974 5 1 -0.000000359 0.000000213 -0.000000216 6 6 -0.000011125 0.000001087 -0.000013513 7 8 0.000000654 0.000004083 -0.000001964 8 1 0.000002082 0.000000600 0.000003585 9 8 0.000005784 -0.000007802 0.000008762 10 7 -0.000019961 -0.000019704 0.000004032 11 1 0.000003109 0.000004114 -0.000000826 12 1 0.000003598 -0.000001646 -0.000002265 13 1 -0.000001990 -0.000001282 -0.000001436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024658 RMS 0.000008166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020785 RMS 0.000004291 Search for a local minimum. Step number 12 out of a maximum of 64 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 5 7 6 8 9 10 11 12 DE= -7.73D-08 DEPred=-8.04D-08 R= 9.62D-01 Trust test= 9.62D-01 RLast= 5.88D-03 DXMaxT set to 4.53D-01 ITU= 0 0 1 1 1 -1 1 0 -1 1 1 0 Eigenvalues --- 0.00091 0.00232 0.00240 0.02180 0.03675 Eigenvalues --- 0.03951 0.04889 0.05459 0.05686 0.05865 Eigenvalues --- 0.06060 0.15536 0.15778 0.16001 0.16125 Eigenvalues --- 0.16367 0.16836 0.17034 0.18105 0.24869 Eigenvalues --- 0.25836 0.28254 0.28619 0.34311 0.34630 Eigenvalues --- 0.34791 0.34818 0.35702 0.37213 0.37459 Eigenvalues --- 0.40168 0.42323 0.83179 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 RFO step: Lambda=-3.82289072D-09. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.00404 -0.01235 0.01916 -0.01085 0.00000 Iteration 1 RMS(Cart)= 0.00027146 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90633 0.00001 0.00002 0.00001 0.00004 2.90636 R2 2.89412 0.00000 -0.00001 0.00003 0.00002 2.89414 R3 2.75488 -0.00002 0.00001 -0.00008 -0.00008 2.75480 R4 2.07316 0.00000 -0.00002 0.00001 -0.00001 2.07316 R5 2.06587 -0.00000 -0.00000 -0.00000 -0.00000 2.06587 R6 2.07276 0.00000 -0.00000 0.00000 0.00000 2.07276 R7 2.06647 -0.00000 0.00000 -0.00000 0.00000 2.06647 R8 2.56332 -0.00000 -0.00000 -0.00001 -0.00001 2.56332 R9 2.29019 -0.00001 0.00000 -0.00002 -0.00001 2.29018 R10 1.84476 -0.00000 0.00000 -0.00001 -0.00000 1.84475 R11 1.92669 0.00000 0.00000 -0.00000 0.00000 1.92669 R12 1.92859 -0.00000 0.00000 -0.00001 -0.00001 1.92858 A1 1.91565 -0.00001 -0.00008 -0.00003 -0.00010 1.91554 A2 1.92354 0.00001 -0.00002 0.00006 0.00004 1.92358 A3 1.88905 0.00000 0.00002 -0.00001 0.00001 1.88906 A4 1.97301 0.00000 -0.00001 0.00002 0.00001 1.97302 A5 1.86909 0.00000 0.00008 -0.00005 0.00002 1.86911 A6 1.89079 -0.00000 0.00001 0.00001 0.00002 1.89081 A7 1.90391 0.00000 0.00000 -0.00000 -0.00000 1.90391 A8 1.92943 0.00000 -0.00001 0.00001 0.00000 1.92943 A9 1.94158 -0.00000 -0.00000 0.00000 0.00000 1.94158 A10 1.88765 -0.00000 0.00000 -0.00001 -0.00001 1.88765 A11 1.90952 0.00000 0.00000 -0.00000 0.00000 1.90952 A12 1.89089 -0.00000 0.00001 -0.00001 0.00000 1.89089 A13 1.95818 -0.00000 -0.00000 0.00000 0.00000 1.95818 A14 2.18520 -0.00000 -0.00000 -0.00001 -0.00001 2.18519 A15 2.13973 0.00000 0.00000 0.00001 0.00001 2.13974 A16 1.85467 0.00000 0.00001 -0.00001 0.00001 1.85467 A17 1.90734 0.00001 -0.00001 0.00009 0.00008 1.90742 A18 1.89150 0.00000 -0.00002 0.00006 0.00003 1.89153 A19 1.82778 -0.00000 0.00001 0.00001 0.00002 1.82780 D1 3.12351 -0.00000 0.00004 -0.00006 -0.00003 3.12349 D2 -1.08616 -0.00000 0.00003 -0.00007 -0.00003 -1.08620 D3 1.01547 -0.00000 0.00004 -0.00006 -0.00003 1.01545 D4 -0.97570 -0.00000 -0.00004 -0.00002 -0.00006 -0.97576 D5 1.09781 -0.00000 -0.00004 -0.00002 -0.00007 1.09775 D6 -3.08374 -0.00000 -0.00004 -0.00002 -0.00006 -3.08379 D7 1.08917 0.00000 -0.00002 0.00002 -0.00000 1.08917 D8 -3.12051 0.00000 -0.00003 0.00002 -0.00001 -3.12052 D9 -1.01887 0.00000 -0.00002 0.00002 -0.00000 -1.01887 D10 -1.21787 0.00000 -0.00056 0.00006 -0.00050 -1.21837 D11 1.91108 0.00000 -0.00066 0.00002 -0.00064 1.91044 D12 2.91008 -0.00000 -0.00048 -0.00001 -0.00049 2.90960 D13 -0.24416 -0.00000 -0.00057 -0.00005 -0.00062 -0.24478 D14 0.82900 0.00000 -0.00054 0.00000 -0.00053 0.82846 D15 -2.32524 -0.00000 -0.00063 -0.00004 -0.00067 -2.32591 D16 3.09205 0.00000 -0.00031 -0.00003 -0.00034 3.09171 D17 -1.20888 0.00000 -0.00031 0.00005 -0.00026 -1.20914 D18 -1.04027 -0.00000 -0.00043 -0.00001 -0.00044 -1.04070 D19 0.94199 0.00000 -0.00043 0.00007 -0.00036 0.94163 D20 1.02825 -0.00000 -0.00033 -0.00006 -0.00039 1.02786 D21 3.01051 -0.00000 -0.00033 0.00002 -0.00031 3.01019 D22 3.11749 -0.00000 -0.00009 -0.00015 -0.00024 3.11725 D23 -0.01184 -0.00000 -0.00000 -0.00011 -0.00011 -0.01195 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001315 0.001800 YES RMS Displacement 0.000271 0.001200 YES Predicted change in Energy=-4.018879D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.538 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5315 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4578 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0971 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0932 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0969 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0935 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3565 -DE/DX = 0.0 ! ! R9 R(6,9) 1.2119 -DE/DX = 0.0 ! ! R10 R(7,8) 0.9762 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0196 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0206 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.7586 -DE/DX = 0.0 ! ! A2 A(2,1,10) 110.2108 -DE/DX = 0.0 ! ! A3 A(2,1,13) 108.2348 -DE/DX = 0.0 ! ! A4 A(6,1,10) 113.045 -DE/DX = 0.0 ! ! A5 A(6,1,13) 107.0907 -DE/DX = 0.0 ! ! A6 A(10,1,13) 108.3344 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.0861 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.548 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.2445 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.1545 -DE/DX = 0.0 ! ! A11 A(3,2,5) 109.4076 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.3398 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.1956 -DE/DX = 0.0 ! ! A14 A(1,6,9) 125.2027 -DE/DX = 0.0 ! ! A15 A(7,6,9) 122.5976 -DE/DX = 0.0 ! ! A16 A(6,7,8) 106.2646 -DE/DX = 0.0 ! ! A17 A(1,10,11) 109.2824 -DE/DX = 0.0 ! ! A18 A(1,10,12) 108.3748 -DE/DX = 0.0 ! ! A19 A(11,10,12) 104.7242 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 178.9641 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -62.2326 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 58.1823 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -55.9032 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 62.9001 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -176.685 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) 62.4048 -DE/DX = 0.0 ! ! D8 D(13,1,2,4) -178.7918 -DE/DX = 0.0 ! ! D9 D(13,1,2,5) -58.377 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -69.7788 -DE/DX = 0.0 ! ! D11 D(2,1,6,9) 109.4966 -DE/DX = 0.0 ! ! D12 D(10,1,6,7) 166.7355 -DE/DX = 0.0 ! ! D13 D(10,1,6,9) -13.9891 -DE/DX = 0.0 ! ! D14 D(13,1,6,7) 47.498 -DE/DX = 0.0 ! ! D15 D(13,1,6,9) -133.2266 -DE/DX = 0.0 ! ! D16 D(2,1,10,11) 177.1612 -DE/DX = 0.0 ! ! D17 D(2,1,10,12) -69.2639 -DE/DX = 0.0 ! ! D18 D(6,1,10,11) -59.6029 -DE/DX = 0.0 ! ! D19 D(6,1,10,12) 53.972 -DE/DX = 0.0 ! ! D20 D(13,1,10,11) 58.9144 -DE/DX = 0.0 ! ! D21 D(13,1,10,12) 172.4892 -DE/DX = 0.0 ! ! D22 D(1,6,7,8) 178.6191 -DE/DX = 0.0 ! ! D23 D(9,6,7,8) -0.6781 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069588 0.041743 0.003979 2 6 0 -0.032338 0.020359 1.541343 3 1 0 1.008867 -0.007696 1.873332 4 1 0 -0.497180 0.925754 1.950339 5 1 0 -0.563913 -0.848822 1.938525 6 6 0 -1.523027 0.055094 -0.478557 7 8 0 -2.151573 -1.123899 -0.244313 8 1 0 -3.068050 -1.012925 -0.561692 9 8 0 -2.077591 0.998430 -0.999438 10 7 0 0.710406 1.164096 -0.503144 11 1 0 0.715252 1.137529 -1.522346 12 1 0 0.220782 2.028256 -0.268515 13 1 0 0.383558 -0.887395 -0.363345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537963 0.000000 3 H 2.158700 1.093211 0.000000 4 H 2.180051 1.096858 1.773538 0.000000 5 H 2.186305 1.093527 1.784763 1.775869 0.000000 6 C 1.531505 2.510648 3.456271 2.776678 2.753044 7 O 2.398965 2.998175 3.964683 3.428496 2.713137 8 H 3.228481 3.834838 4.853976 4.083889 3.542417 9 O 2.440117 3.405180 4.334895 3.347261 3.786184 10 N 1.457821 2.457586 2.666424 2.744932 3.411375 11 H 2.036268 3.345616 3.595605 3.684342 4.190403 12 H 2.026031 2.715014 3.058380 2.579591 3.710033 13 H 1.097072 2.150540 2.483467 3.068606 2.489537 6 7 8 9 10 6 C 0.000000 7 O 1.356453 0.000000 8 H 1.880072 0.976204 0.000000 9 O 1.211917 2.253879 2.284334 0.000000 10 N 2.493735 3.673260 4.361144 2.836666 0.000000 11 H 2.696490 3.868606 4.456533 2.844776 1.019559 12 H 2.641658 3.945217 4.489004 2.622462 1.020566 13 H 2.129936 2.548920 3.459581 3.165154 2.082064 11 12 13 11 H 0.000000 12 H 1.615546 0.000000 13 H 2.356612 2.921730 0.000000 Stoichiometry C3H7NO2 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671429 0.126511 0.399649 2 6 0 1.217545 1.276044 -0.463867 3 1 0 2.247981 1.488061 -0.166611 4 1 0 1.218740 0.994261 -1.523911 5 1 0 0.612876 2.179887 -0.348781 6 6 0 -0.781326 -0.166254 0.013256 7 8 0 -1.622079 0.829883 0.388499 8 1 0 -2.511205 0.566750 0.083226 9 8 0 -1.162614 -1.156740 -0.571807 10 7 0 1.537469 -1.041055 0.290077 11 1 0 1.189260 -1.777282 0.903445 12 1 0 1.445080 -1.422880 -0.651850 13 1 0 0.666644 0.455638 1.446176 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0279219 3.0917758 2.2376436 ********************************************************************** 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 -- -19.20064 -19.14435 -14.31764 -10.31900 -10.23251 Alpha occ. eigenvalues -- -10.18565 -1.10818 -1.01857 -0.89312 -0.75238 Alpha occ. eigenvalues -- -0.66637 -0.58650 -0.51404 -0.49026 -0.48343 Alpha occ. eigenvalues -- -0.44680 -0.43245 -0.41256 -0.38286 -0.37491 Alpha occ. eigenvalues -- -0.35751 -0.32284 -0.28048 -0.24733 Alpha virt. eigenvalues -- 0.00556 0.06950 0.08718 0.12861 0.13807 Alpha virt. eigenvalues -- 0.16581 0.17727 0.18177 0.21623 0.23507 Alpha virt. eigenvalues -- 0.24806 0.32168 0.37414 0.51304 0.52766 Alpha virt. eigenvalues -- 0.53801 0.56082 0.61587 0.63499 0.66660 Alpha virt. eigenvalues -- 0.70878 0.73195 0.73284 0.77194 0.78665 Alpha virt. eigenvalues -- 0.82063 0.85356 0.88078 0.88782 0.89860 Alpha virt. eigenvalues -- 0.92143 0.92994 0.94293 0.96708 0.98797 Alpha virt. eigenvalues -- 1.02687 1.05509 1.10404 1.13030 1.25466 Alpha virt. eigenvalues -- 1.32080 1.38688 1.40988 1.49296 1.54750 Alpha virt. eigenvalues -- 1.64269 1.65477 1.67980 1.73260 1.75712 Alpha virt. eigenvalues -- 1.79613 1.82272 1.84543 1.92597 1.96265 Alpha virt. eigenvalues -- 1.99451 2.00780 2.08985 2.11484 2.13953 Alpha virt. eigenvalues -- 2.18129 2.28578 2.31118 2.35925 2.39122 Alpha virt. eigenvalues -- 2.46563 2.52056 2.61277 2.62297 2.68705 Alpha virt. eigenvalues -- 2.77990 2.87364 2.98337 3.09554 3.72954 Alpha virt. eigenvalues -- 3.91118 4.07752 4.24249 4.31459 4.58521 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.018504 0.358414 -0.027465 -0.035628 -0.030158 0.297654 2 C 0.358414 5.107363 0.371981 0.373480 0.367452 -0.046993 3 H -0.027465 0.371981 0.535767 -0.029407 -0.024128 0.004681 4 H -0.035628 0.373480 -0.029407 0.567671 -0.028607 -0.004883 5 H -0.030158 0.367452 -0.024128 -0.028607 0.546111 -0.000356 6 C 0.297654 -0.046993 0.004681 -0.004883 -0.000356 4.477107 7 O -0.085813 0.002708 -0.000051 0.000008 0.004091 0.235610 8 H 0.009207 -0.000409 0.000020 -0.000077 -0.000056 -0.002399 9 O -0.079394 -0.001640 -0.000056 0.001171 0.000070 0.587558 10 N 0.353587 -0.058014 0.002697 -0.003610 0.003865 -0.052441 11 H -0.044179 0.006952 -0.000115 -0.000105 -0.000224 0.001656 12 H -0.043955 -0.004375 -0.000711 0.005006 -0.000170 -0.004066 13 H 0.367328 -0.032926 -0.005984 0.005400 -0.002551 -0.044537 7 8 9 10 11 12 1 C -0.085813 0.009207 -0.079394 0.353587 -0.044179 -0.043955 2 C 0.002708 -0.000409 -0.001640 -0.058014 0.006952 -0.004375 3 H -0.000051 0.000020 -0.000056 0.002697 -0.000115 -0.000711 4 H 0.000008 -0.000077 0.001171 -0.003610 -0.000105 0.005006 5 H 0.004091 -0.000056 0.000070 0.003865 -0.000224 -0.000170 6 C 0.235610 -0.002399 0.587558 -0.052441 0.001656 -0.004066 7 O 8.279898 0.210385 -0.089827 0.002722 0.000153 0.000228 8 H 0.210385 0.363482 0.012107 -0.000276 -0.000020 -0.000026 9 O -0.089827 0.012107 8.031654 -0.009335 0.002549 0.009279 10 N 0.002722 -0.000276 -0.009335 6.866421 0.314326 0.309500 11 H 0.000153 -0.000020 0.002549 0.314326 0.452352 -0.031919 12 H 0.000228 -0.000026 0.009279 0.309500 -0.031919 0.449225 13 H 0.004545 -0.000631 0.001950 -0.042048 -0.004617 0.007012 13 1 C 0.367328 2 C -0.032926 3 H -0.005984 4 H 0.005400 5 H -0.002551 6 C -0.044537 7 O 0.004545 8 H -0.000631 9 O 0.001950 10 N -0.042048 11 H -0.004617 12 H 0.007012 13 H 0.582102 Mulliken charges: 1 1 C -0.058103 2 C -0.443994 3 H 0.172771 4 H 0.149582 5 H 0.164661 6 C 0.551409 7 O -0.564657 8 H 0.408694 9 O -0.466088 10 N -0.687395 11 H 0.303191 12 H 0.304970 13 H 0.164958 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.106855 2 C 0.043021 6 C 0.551409 7 O -0.155963 9 O -0.466088 10 N -0.079233 Electronic spatial extent (au): = 582.7666 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9279 Y= 0.8928 Z= 0.3065 Tot= 1.3237 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7763 YY= -36.7359 ZZ= -34.9809 XY= -1.4447 XZ= -1.6109 YZ= -2.1170 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0548 YY= -0.9049 ZZ= 0.8501 XY= -1.4447 XZ= -1.6109 YZ= -2.1170 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.5334 YYY= -6.3938 ZZZ= 0.7693 XYY= 4.1753 XXY= 8.0260 XXZ= -2.9946 XZZ= -0.2072 YZZ= -2.6645 YYZ= 2.2997 XYZ= 4.3574 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -351.0940 YYYY= -232.1570 ZZZZ= -82.0143 XXXY= -4.3226 XXXZ= -7.6844 YYYX= -13.9260 YYYZ= -2.3991 ZZZX= 0.4883 ZZZY= 1.7030 XXYY= -107.5965 XXZZ= -79.9874 YYZZ= -52.7022 XXYZ= 0.7745 YYXZ= -0.6262 ZZXY= -3.8432 N-N= 2.483883947339D+02 E-N=-1.253772785441D+03 KE= 3.208409695142D+02 B after Tr= 0.012725 -0.054877 0.018680 Rot= 0.999338 0.029386 0.014191 0.016077 Ang= 4.17 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 C,1,B5,2,A4,3,D3,0 O,6,B6,1,A5,2,D4,0 H,7,B7,6,A6,1,D5,0 O,6,B8,1,A7,2,D6,0 N,1,B9,2,A8,3,D7,0 H,10,B10,1,A9,2,D8,0 H,10,B11,1,A10,2,D9,0 H,1,B12,2,A11,3,D10,0 Variables: B1=1.53796304 B2=1.09321145 B3=1.09685756 B4=1.09352715 B5=1.53150451 B6=1.35645251 B7=0.97620436 B8=1.21191664 B9=1.45782054 B10=1.01955925 B11=1.0205656 B12=1.09707155 A1=109.08613262 A2=110.54803013 A3=111.24449948 A4=109.75856733 A5=112.19556712 A6=106.26460575 A7=125.20270149 A8=110.21076792 A9=109.28237941 A10=108.37482239 A11=108.23481861 D1=118.803367 D2=-120.78178075 D3=178.96407278 D4=-69.77880712 D5=178.61907846 D6=109.4965747 D7=-55.90324204 D8=177.16124534 D9=-69.26388727 D10=62.40482592 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C3H7N1O2\JZHOU\24-Sep-2019\0 \\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C3H7O2N\\0,1\C,-0.0695 877479,0.0417432583,0.0039794817\C,-0.0323375602,0.0203589105,1.541342 63\H,1.008867183,-0.0076961382,1.8733318869\H,-0.4971804598,0.92575382 29,1.9503385133\H,-0.5639128278,-0.8488219691,1.9385251692\C,-1.523027 376,0.0550936506,-0.4785566207\O,-2.1515734802,-1.1238986889,-0.244312 5852\H,-3.0680504138,-1.0129250047,-0.5616921966\O,-2.0775906112,0.998 4304914,-0.9994377632\N,0.7104055213,1.1640963754,-0.5031444835\H,0.71 52521817,1.1375286263,-1.5223459952\H,0.2207819613,2.028255947,-0.2685 146618\H,0.3835577984,-0.8873948529,-0.3633452646\\Version=ES64L-G16Re vC.01\State=1-A\HF=-323.7396326\RMSD=7.936e-09\RMSF=8.166e-06\Dipole=- 0.2880072,-0.4287956,0.0662526\Quadrupole=-0.637596,-0.502534,1.140129 9,1.432416,-0.9542773,1.2451169\PG=C01 [X(C3H7N1O2)]\\@ The archive entry for this job was punched. THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 10 minutes 20.4 seconds. Elapsed time: 0 days 0 hours 5 minutes 13.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Sep 24 16:45:23 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-13362/416867/Gau-6095.chk" ------- C3H7O2N ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0695877479,0.0417432583,0.0039794817 C,0,-0.0323375602,0.0203589105,1.54134263 H,0,1.008867183,-0.0076961382,1.8733318869 H,0,-0.4971804598,0.9257538229,1.9503385133 H,0,-0.5639128278,-0.8488219691,1.9385251692 C,0,-1.523027376,0.0550936506,-0.4785566207 O,0,-2.1515734802,-1.1238986889,-0.2443125852 H,0,-3.0680504138,-1.0129250047,-0.5616921966 O,0,-2.0775906112,0.9984304914,-0.9994377632 N,0,0.7104055213,1.1640963754,-0.5031444835 H,0,0.7152521817,1.1375286263,-1.5223459952 H,0,0.2207819613,2.028255947,-0.2685146618 H,0,0.3835577984,-0.8873948529,-0.3633452646 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.538 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5315 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.4578 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.0971 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0932 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0969 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0935 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3565 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.2119 calculate D2E/DX2 analytically ! ! R10 R(7,8) 0.9762 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0196 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.0206 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.7586 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 110.2108 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 108.2348 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 113.045 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 107.0907 calculate D2E/DX2 analytically ! ! A6 A(10,1,13) 108.3344 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.0861 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 110.548 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 111.2445 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.1545 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 109.4076 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 108.3398 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 112.1956 calculate D2E/DX2 analytically ! ! A14 A(1,6,9) 125.2027 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 122.5976 calculate D2E/DX2 analytically ! ! A16 A(6,7,8) 106.2646 calculate D2E/DX2 analytically ! ! A17 A(1,10,11) 109.2824 calculate D2E/DX2 analytically ! ! A18 A(1,10,12) 108.3748 calculate D2E/DX2 analytically ! ! A19 A(11,10,12) 104.7242 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 178.9641 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -62.2326 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 58.1823 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) -55.9032 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,4) 62.9001 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,5) -176.685 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) 62.4048 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,4) -178.7918 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,5) -58.377 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) -69.7788 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,9) 109.4966 calculate D2E/DX2 analytically ! ! D12 D(10,1,6,7) 166.7355 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,9) -13.9891 calculate D2E/DX2 analytically ! ! D14 D(13,1,6,7) 47.498 calculate D2E/DX2 analytically ! ! D15 D(13,1,6,9) -133.2266 calculate D2E/DX2 analytically ! ! D16 D(2,1,10,11) 177.1612 calculate D2E/DX2 analytically ! ! D17 D(2,1,10,12) -69.2639 calculate D2E/DX2 analytically ! ! D18 D(6,1,10,11) -59.6029 calculate D2E/DX2 analytically ! ! D19 D(6,1,10,12) 53.972 calculate D2E/DX2 analytically ! ! D20 D(13,1,10,11) 58.9144 calculate D2E/DX2 analytically ! ! D21 D(13,1,10,12) 172.4892 calculate D2E/DX2 analytically ! ! D22 D(1,6,7,8) 178.6191 calculate D2E/DX2 analytically ! ! D23 D(9,6,7,8) -0.6781 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 -0.069588 0.041743 0.003979 2 6 0 -0.032338 0.020359 1.541343 3 1 0 1.008867 -0.007696 1.873332 4 1 0 -0.497180 0.925754 1.950339 5 1 0 -0.563913 -0.848822 1.938525 6 6 0 -1.523027 0.055094 -0.478557 7 8 0 -2.151573 -1.123899 -0.244313 8 1 0 -3.068050 -1.012925 -0.561692 9 8 0 -2.077591 0.998430 -0.999438 10 7 0 0.710406 1.164096 -0.503144 11 1 0 0.715252 1.137529 -1.522346 12 1 0 0.220782 2.028256 -0.268515 13 1 0 0.383558 -0.887395 -0.363345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537963 0.000000 3 H 2.158700 1.093211 0.000000 4 H 2.180051 1.096858 1.773538 0.000000 5 H 2.186305 1.093527 1.784763 1.775869 0.000000 6 C 1.531505 2.510648 3.456271 2.776678 2.753044 7 O 2.398965 2.998175 3.964683 3.428496 2.713137 8 H 3.228481 3.834838 4.853976 4.083889 3.542417 9 O 2.440117 3.405180 4.334895 3.347261 3.786184 10 N 1.457821 2.457586 2.666424 2.744932 3.411375 11 H 2.036268 3.345616 3.595605 3.684342 4.190403 12 H 2.026031 2.715014 3.058380 2.579591 3.710033 13 H 1.097072 2.150540 2.483467 3.068606 2.489537 6 7 8 9 10 6 C 0.000000 7 O 1.356453 0.000000 8 H 1.880072 0.976204 0.000000 9 O 1.211917 2.253879 2.284334 0.000000 10 N 2.493735 3.673260 4.361144 2.836666 0.000000 11 H 2.696490 3.868606 4.456533 2.844776 1.019559 12 H 2.641658 3.945217 4.489004 2.622462 1.020566 13 H 2.129936 2.548920 3.459581 3.165154 2.082064 11 12 13 11 H 0.000000 12 H 1.615546 0.000000 13 H 2.356612 2.921730 0.000000 Stoichiometry C3H7NO2 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671429 0.126511 0.399649 2 6 0 1.217545 1.276044 -0.463867 3 1 0 2.247981 1.488061 -0.166611 4 1 0 1.218740 0.994261 -1.523911 5 1 0 0.612876 2.179887 -0.348781 6 6 0 -0.781326 -0.166254 0.013256 7 8 0 -1.622079 0.829883 0.388499 8 1 0 -2.511205 0.566750 0.083226 9 8 0 -1.162614 -1.156740 -0.571807 10 7 0 1.537469 -1.041055 0.290077 11 1 0 1.189260 -1.777282 0.903445 12 1 0 1.445080 -1.422880 -0.651850 13 1 0 0.666644 0.455638 1.446176 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0279219 3.0917758 2.2376436 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A symmetry. There are 104 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 248.3883947339 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 104 RedAO= T EigKep= 3.34D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Initial guess from the checkpoint file: "/scratch/webmo-13362/416867/Gau-6095.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=16771494. 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) = -323.739632578 A.U. after 1 cycles NFock= 1 Conv=0.52D-08 -V/T= 2.0090 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 canonical form, NReq=16777653. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 4.57D-15 2.38D-09 XBig12= 3.31D+01 3.15D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.57D-15 2.38D-09 XBig12= 8.48D+00 1.01D+00. 39 vectors produced by pass 2 Test12= 4.57D-15 2.38D-09 XBig12= 6.87D-02 5.31D-02. 39 vectors produced by pass 3 Test12= 4.57D-15 2.38D-09 XBig12= 1.84D-04 1.96D-03. 39 vectors produced by pass 4 Test12= 4.57D-15 2.38D-09 XBig12= 1.44D-07 4.46D-05. 19 vectors produced by pass 5 Test12= 4.57D-15 2.38D-09 XBig12= 9.07D-11 1.07D-06. 3 vectors produced by pass 6 Test12= 4.57D-15 2.38D-09 XBig12= 6.53D-14 3.69D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 217 with 42 vectors. Isotropic polarizability for W= 0.000000 43.60 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 -- -19.20064 -19.14435 -14.31764 -10.31900 -10.23251 Alpha occ. eigenvalues -- -10.18565 -1.10818 -1.01857 -0.89312 -0.75238 Alpha occ. eigenvalues -- -0.66637 -0.58650 -0.51404 -0.49026 -0.48343 Alpha occ. eigenvalues -- -0.44680 -0.43245 -0.41256 -0.38286 -0.37491 Alpha occ. eigenvalues -- -0.35751 -0.32284 -0.28048 -0.24733 Alpha virt. eigenvalues -- 0.00556 0.06950 0.08718 0.12861 0.13807 Alpha virt. eigenvalues -- 0.16581 0.17727 0.18177 0.21623 0.23507 Alpha virt. eigenvalues -- 0.24806 0.32168 0.37414 0.51304 0.52766 Alpha virt. eigenvalues -- 0.53801 0.56082 0.61587 0.63499 0.66660 Alpha virt. eigenvalues -- 0.70878 0.73195 0.73284 0.77194 0.78665 Alpha virt. eigenvalues -- 0.82063 0.85356 0.88078 0.88782 0.89860 Alpha virt. eigenvalues -- 0.92143 0.92994 0.94293 0.96708 0.98797 Alpha virt. eigenvalues -- 1.02687 1.05509 1.10404 1.13030 1.25466 Alpha virt. eigenvalues -- 1.32080 1.38688 1.40988 1.49296 1.54750 Alpha virt. eigenvalues -- 1.64269 1.65477 1.67980 1.73260 1.75712 Alpha virt. eigenvalues -- 1.79613 1.82272 1.84543 1.92597 1.96265 Alpha virt. eigenvalues -- 1.99451 2.00780 2.08985 2.11484 2.13953 Alpha virt. eigenvalues -- 2.18129 2.28578 2.31118 2.35925 2.39122 Alpha virt. eigenvalues -- 2.46563 2.52056 2.61277 2.62297 2.68705 Alpha virt. eigenvalues -- 2.77990 2.87364 2.98337 3.09554 3.72954 Alpha virt. eigenvalues -- 3.91118 4.07752 4.24249 4.31459 4.58521 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.018503 0.358414 -0.027465 -0.035628 -0.030158 0.297654 2 C 0.358414 5.107364 0.371981 0.373480 0.367452 -0.046993 3 H -0.027465 0.371981 0.535766 -0.029407 -0.024128 0.004681 4 H -0.035628 0.373480 -0.029407 0.567670 -0.028607 -0.004883 5 H -0.030158 0.367452 -0.024128 -0.028607 0.546111 -0.000356 6 C 0.297654 -0.046993 0.004681 -0.004883 -0.000356 4.477108 7 O -0.085813 0.002708 -0.000051 0.000008 0.004091 0.235611 8 H 0.009207 -0.000409 0.000020 -0.000077 -0.000056 -0.002399 9 O -0.079394 -0.001640 -0.000056 0.001171 0.000070 0.587558 10 N 0.353587 -0.058014 0.002697 -0.003610 0.003865 -0.052441 11 H -0.044179 0.006952 -0.000115 -0.000105 -0.000224 0.001656 12 H -0.043955 -0.004375 -0.000711 0.005006 -0.000170 -0.004066 13 H 0.367328 -0.032926 -0.005984 0.005400 -0.002551 -0.044537 7 8 9 10 11 12 1 C -0.085813 0.009207 -0.079394 0.353587 -0.044179 -0.043955 2 C 0.002708 -0.000409 -0.001640 -0.058014 0.006952 -0.004375 3 H -0.000051 0.000020 -0.000056 0.002697 -0.000115 -0.000711 4 H 0.000008 -0.000077 0.001171 -0.003610 -0.000105 0.005006 5 H 0.004091 -0.000056 0.000070 0.003865 -0.000224 -0.000170 6 C 0.235611 -0.002399 0.587558 -0.052441 0.001656 -0.004066 7 O 8.279898 0.210385 -0.089827 0.002722 0.000153 0.000228 8 H 0.210385 0.363482 0.012107 -0.000276 -0.000020 -0.000026 9 O -0.089827 0.012107 8.031654 -0.009335 0.002549 0.009279 10 N 0.002722 -0.000276 -0.009335 6.866420 0.314326 0.309500 11 H 0.000153 -0.000020 0.002549 0.314326 0.452352 -0.031919 12 H 0.000228 -0.000026 0.009279 0.309500 -0.031919 0.449226 13 H 0.004545 -0.000631 0.001950 -0.042048 -0.004617 0.007012 13 1 C 0.367328 2 C -0.032926 3 H -0.005984 4 H 0.005400 5 H -0.002551 6 C -0.044537 7 O 0.004545 8 H -0.000631 9 O 0.001950 10 N -0.042048 11 H -0.004617 12 H 0.007012 13 H 0.582102 Mulliken charges: 1 1 C -0.058102 2 C -0.443995 3 H 0.172771 4 H 0.149582 5 H 0.164661 6 C 0.551408 7 O -0.564657 8 H 0.408694 9 O -0.466088 10 N -0.687395 11 H 0.303191 12 H 0.304970 13 H 0.164957 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.106855 2 C 0.043020 6 C 0.551408 7 O -0.155963 9 O -0.466088 10 N -0.079233 APT charges: 1 1 C 0.281890 2 C 0.057933 3 H -0.002916 4 H -0.016319 5 H 0.001093 6 C 0.967392 7 O -0.675710 8 H 0.268783 9 O -0.691566 10 N -0.445210 11 H 0.132873 12 H 0.151487 13 H -0.029729 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.252161 2 C 0.039791 6 C 0.967392 7 O -0.406927 9 O -0.691566 10 N -0.160850 Electronic spatial extent (au): = 582.7666 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9279 Y= 0.8928 Z= 0.3065 Tot= 1.3237 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7763 YY= -36.7359 ZZ= -34.9809 XY= -1.4447 XZ= -1.6109 YZ= -2.1170 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0548 YY= -0.9049 ZZ= 0.8501 XY= -1.4447 XZ= -1.6109 YZ= -2.1170 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.5334 YYY= -6.3938 ZZZ= 0.7693 XYY= 4.1753 XXY= 8.0260 XXZ= -2.9946 XZZ= -0.2072 YZZ= -2.6645 YYZ= 2.2997 XYZ= 4.3574 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -351.0940 YYYY= -232.1570 ZZZZ= -82.0143 XXXY= -4.3225 XXXZ= -7.6844 YYYX= -13.9260 YYYZ= -2.3991 ZZZX= 0.4883 ZZZY= 1.7030 XXYY= -107.5965 XXZZ= -79.9874 YYZZ= -52.7022 XXYZ= 0.7745 YYXZ= -0.6262 ZZXY= -3.8432 N-N= 2.483883947339D+02 E-N=-1.253772782886D+03 KE= 3.208409678579D+02 Exact polarizability: 47.315 -1.052 46.626 0.185 2.522 36.861 Approx polarizability: 59.992 -1.506 68.662 1.023 9.100 54.718 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0006 0.0012 0.0013 1.3330 2.9446 5.1215 Low frequencies --- 45.1067 221.6667 226.5793 Diagonal vibrational polarizability: 18.0503289 16.1142147 59.1141448 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 -- 45.1061 221.6667 226.5792 Red. masses -- 4.6067 1.1982 1.1675 Frc consts -- 0.0055 0.0347 0.0353 IR Inten -- 2.5709 43.9125 2.2230 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.00 -0.01 0.02 -0.02 -0.00 0.01 -0.04 2 6 -0.01 0.11 0.20 0.07 -0.02 -0.02 0.08 0.02 0.02 3 1 -0.01 0.06 0.23 0.06 -0.06 0.02 -0.11 0.34 0.43 4 1 -0.02 0.30 0.15 0.11 -0.05 -0.02 0.62 -0.16 0.07 5 1 -0.02 0.08 0.37 0.10 0.00 -0.08 -0.21 -0.11 -0.40 6 6 -0.01 -0.03 0.01 -0.02 0.01 -0.03 -0.01 0.00 -0.02 7 8 0.05 0.12 -0.25 -0.02 -0.02 0.04 -0.02 -0.02 0.02 8 1 0.04 0.09 -0.17 -0.04 -0.05 0.10 -0.03 -0.04 0.08 9 8 -0.07 -0.15 0.25 -0.03 -0.01 0.01 -0.03 -0.02 0.03 10 7 0.03 -0.01 -0.18 0.00 0.03 0.05 -0.01 0.01 -0.04 11 1 -0.05 -0.16 -0.41 -0.40 -0.20 -0.45 0.07 0.06 0.07 12 1 0.14 0.21 -0.28 0.58 0.40 -0.15 -0.12 -0.08 0.01 13 1 0.00 -0.22 0.06 -0.06 0.05 -0.03 -0.03 -0.00 -0.04 4 5 6 A A A Frequencies -- 242.4230 305.9078 379.5807 Red. masses -- 2.7894 2.6065 3.0798 Frc consts -- 0.0966 0.1437 0.2614 IR Inten -- 3.2451 9.1515 14.3767 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 -0.04 0.02 -0.00 0.13 -0.01 -0.03 0.12 2 6 0.20 0.04 0.00 -0.11 -0.07 -0.03 0.09 -0.17 0.02 3 1 0.30 -0.31 -0.09 -0.18 0.23 -0.02 0.13 -0.35 -0.01 4 1 -0.00 0.17 -0.03 0.03 -0.35 0.04 0.06 -0.35 0.07 5 1 0.49 0.21 0.19 -0.32 -0.18 -0.32 0.26 -0.03 -0.14 6 6 -0.00 0.06 0.00 0.04 0.06 0.12 -0.08 0.01 0.09 7 8 -0.15 -0.08 0.00 -0.05 0.03 -0.04 -0.16 0.01 -0.05 8 1 -0.12 -0.26 0.06 0.02 0.01 -0.22 -0.08 -0.03 -0.25 9 8 0.12 -0.04 0.08 0.20 0.06 0.01 -0.06 0.06 -0.01 10 7 -0.15 -0.03 -0.08 -0.09 -0.07 -0.08 0.18 0.13 -0.10 11 1 -0.16 0.09 0.05 -0.28 -0.21 -0.35 0.59 0.02 -0.01 12 1 -0.42 -0.11 -0.02 -0.07 0.23 -0.20 0.03 0.14 -0.09 13 1 0.05 0.07 -0.03 0.16 -0.01 0.13 0.06 -0.06 0.12 7 8 9 A A A Frequencies -- 494.0006 607.3648 640.1477 Red. masses -- 3.5674 1.7223 2.1158 Frc consts -- 0.5129 0.3743 0.5108 IR Inten -- 18.9171 67.2440 39.1675 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.07 0.08 -0.05 -0.05 -0.04 -0.07 -0.07 -0.13 2 6 0.01 -0.09 0.03 -0.05 -0.08 0.04 -0.00 -0.00 -0.01 3 1 0.05 -0.37 0.08 -0.05 -0.09 0.04 -0.04 -0.09 0.17 4 1 0.04 -0.29 0.08 -0.06 -0.07 0.04 0.12 0.20 -0.06 5 1 0.26 0.10 -0.18 -0.05 -0.08 0.05 0.02 -0.00 0.11 6 6 -0.02 -0.10 -0.02 -0.02 0.09 -0.11 -0.09 0.01 0.01 7 8 0.21 0.02 0.05 -0.03 0.09 -0.00 -0.07 0.10 0.10 8 1 0.09 0.39 0.10 -0.21 -0.28 0.84 -0.01 0.64 -0.53 9 8 0.06 -0.12 -0.05 0.10 -0.02 0.02 0.13 -0.06 0.01 10 7 -0.14 0.20 -0.08 0.04 0.00 -0.00 0.04 -0.02 0.01 11 1 0.05 0.12 -0.07 0.16 -0.00 0.06 0.09 -0.01 0.06 12 1 -0.33 0.26 -0.08 0.11 -0.07 0.02 0.25 -0.13 0.04 13 1 -0.27 0.06 0.08 -0.13 -0.11 -0.02 -0.03 -0.02 -0.14 10 11 12 A A A Frequencies -- 754.3404 795.7174 931.2957 Red. masses -- 3.5251 2.6362 2.2386 Frc consts -- 1.1818 0.9835 1.1439 IR Inten -- 40.2153 30.8721 10.3876 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.05 -0.12 -0.06 -0.16 0.18 0.01 -0.05 2 6 0.07 0.13 -0.08 -0.06 -0.06 -0.01 0.04 -0.16 0.05 3 1 0.06 0.10 0.01 -0.12 -0.35 0.44 -0.02 0.27 -0.02 4 1 0.14 0.18 -0.09 0.25 0.28 -0.09 -0.10 0.19 -0.04 5 1 0.10 0.15 -0.06 0.08 0.01 0.16 -0.35 -0.47 0.46 6 6 -0.16 -0.20 0.24 0.07 -0.03 0.21 -0.02 -0.03 0.01 7 8 -0.02 0.13 -0.06 0.06 -0.05 -0.07 -0.02 0.02 0.00 8 1 -0.26 0.05 0.71 0.14 -0.44 0.02 -0.06 0.11 0.05 9 8 0.02 -0.07 -0.15 0.02 0.13 0.01 -0.02 -0.04 -0.03 10 7 0.03 -0.05 0.01 -0.05 0.06 0.00 -0.13 0.13 -0.01 11 1 -0.06 -0.07 -0.05 0.04 0.08 0.07 0.04 0.16 0.09 12 1 -0.02 0.02 -0.01 0.25 -0.07 0.03 0.10 0.09 0.00 13 1 0.28 0.12 0.02 0.06 0.13 -0.21 0.32 0.17 -0.10 13 14 15 A A A Frequencies -- 945.9685 1030.3235 1102.0613 Red. masses -- 1.5279 1.3679 1.5651 Frc consts -- 0.8056 0.8556 1.1199 IR Inten -- 151.3818 1.4866 54.0977 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.04 -0.05 -0.04 0.10 0.10 0.08 0.06 2 6 0.06 0.08 -0.03 0.03 -0.01 -0.11 -0.13 -0.00 -0.01 3 1 0.09 0.18 -0.22 -0.07 0.08 0.18 -0.13 -0.45 0.36 4 1 -0.08 -0.06 -0.00 0.17 0.47 -0.23 0.25 0.01 -0.01 5 1 -0.01 0.06 -0.13 -0.07 -0.12 0.28 0.24 0.24 -0.06 6 6 0.01 0.00 0.00 0.01 0.03 -0.05 0.02 0.01 -0.07 7 8 0.01 -0.01 -0.00 0.00 -0.01 0.01 -0.02 0.01 0.01 8 1 0.02 -0.04 -0.02 0.00 -0.01 0.01 -0.04 0.07 0.02 9 8 0.01 0.01 0.01 -0.00 -0.00 0.01 -0.02 -0.04 -0.01 10 7 -0.15 0.01 -0.01 0.01 -0.02 0.02 -0.05 -0.04 -0.02 11 1 0.62 -0.14 0.19 0.33 -0.30 -0.13 0.19 -0.03 0.10 12 1 0.58 -0.02 -0.03 -0.28 0.30 -0.08 0.31 -0.06 -0.03 13 1 -0.04 -0.22 0.09 -0.09 0.35 -0.03 0.46 0.24 0.01 16 17 18 A A A Frequencies -- 1152.4132 1187.5341 1292.3935 Red. masses -- 2.9505 1.9775 1.6604 Frc consts -- 2.3087 1.6431 1.6340 IR Inten -- 211.1719 54.1022 1.1548 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.15 0.02 -0.04 0.18 -0.07 -0.12 0.12 0.11 2 6 -0.03 0.04 -0.05 0.02 -0.03 0.08 0.05 -0.06 -0.07 3 1 -0.02 -0.17 0.09 0.04 0.08 -0.10 -0.06 0.18 0.12 4 1 0.13 0.05 -0.06 -0.20 -0.19 0.12 -0.02 0.25 -0.14 5 1 0.10 0.12 -0.05 -0.12 -0.11 0.01 -0.07 -0.16 0.21 6 6 0.20 -0.10 -0.02 0.09 -0.08 0.03 -0.01 0.01 -0.01 7 8 -0.10 0.19 0.08 -0.03 0.08 0.03 0.02 0.03 0.02 8 1 0.23 -0.61 -0.27 0.13 -0.29 -0.14 0.16 -0.30 -0.13 9 8 -0.03 -0.07 -0.04 -0.02 -0.03 -0.03 -0.01 -0.03 -0.01 10 7 -0.04 0.09 0.02 0.00 -0.11 -0.02 0.03 -0.02 -0.06 11 1 -0.21 0.12 -0.03 0.37 -0.25 0.01 -0.25 0.25 0.11 12 1 -0.24 0.13 0.02 0.12 0.03 -0.08 0.36 -0.40 0.06 13 1 -0.21 -0.29 0.06 -0.37 0.53 -0.18 0.15 -0.30 0.24 19 20 21 A A A Frequencies -- 1313.3975 1381.6410 1418.2922 Red. masses -- 1.3825 1.9525 1.2420 Frc consts -- 1.4051 2.1959 1.4720 IR Inten -- 4.4118 16.8195 0.2616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.07 -0.01 -0.12 -0.09 0.06 0.05 -0.06 0.06 2 6 0.02 0.03 0.05 0.05 0.04 0.01 -0.04 -0.06 0.04 3 1 0.07 0.08 -0.15 0.06 -0.00 -0.01 -0.01 0.31 -0.27 4 1 -0.09 -0.10 0.08 -0.16 -0.10 0.05 0.18 0.29 -0.06 5 1 -0.02 0.03 -0.15 -0.15 -0.09 -0.03 0.32 0.22 -0.20 6 6 -0.08 0.06 -0.02 0.19 -0.08 -0.04 -0.04 0.01 0.01 7 8 0.04 0.02 0.02 -0.07 -0.01 -0.01 0.01 -0.00 -0.00 8 1 0.23 -0.44 -0.19 -0.25 0.46 0.21 0.03 -0.05 -0.02 9 8 0.00 -0.05 -0.02 -0.02 0.03 0.02 0.01 0.00 0.00 10 7 0.01 0.02 0.02 0.01 0.02 -0.04 0.00 0.00 -0.05 11 1 -0.01 -0.04 -0.05 -0.23 0.18 0.03 -0.18 0.22 0.09 12 1 -0.10 0.04 0.01 0.14 -0.24 0.05 0.18 -0.16 0.01 13 1 0.67 0.35 -0.15 0.32 0.48 -0.13 -0.39 0.44 -0.10 22 23 24 A A A Frequencies -- 1439.2884 1521.7109 1529.2623 Red. masses -- 1.3954 1.0474 1.0530 Frc consts -- 1.7031 1.4290 1.4509 IR Inten -- 5.8087 7.3666 5.1919 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 -0.05 -0.01 -0.01 -0.02 -0.03 0.01 0.00 2 6 -0.03 -0.09 0.06 -0.01 -0.02 -0.05 -0.05 0.02 0.00 3 1 -0.02 0.34 -0.26 -0.19 0.50 0.23 0.14 -0.06 -0.53 4 1 0.09 0.42 -0.09 -0.09 -0.43 0.08 0.67 -0.21 0.06 5 1 0.27 0.17 -0.31 0.45 0.24 0.43 -0.06 -0.06 0.43 6 6 0.09 -0.04 -0.01 0.01 -0.00 0.00 0.01 -0.01 -0.00 7 8 -0.03 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 8 1 -0.08 0.14 0.06 -0.01 0.02 0.01 -0.00 0.00 0.01 9 8 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 -0.00 -0.00 0.04 -0.00 0.01 0.01 0.00 0.00 0.00 11 1 0.15 -0.16 -0.06 0.02 -0.04 -0.03 0.00 -0.03 -0.03 12 1 -0.14 0.15 -0.01 -0.03 -0.00 0.01 0.01 -0.04 0.02 13 1 0.38 -0.34 0.07 0.06 0.02 -0.03 0.06 -0.02 0.01 25 26 27 A A A Frequencies -- 1710.3048 1840.7736 3055.9701 Red. masses -- 1.0894 9.7979 1.0455 Frc consts -- 1.8775 19.5607 5.7525 IR Inten -- 21.3812 256.9694 10.1014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 -0.04 -0.03 -0.03 0.00 0.01 0.03 2 6 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.02 -0.05 3 1 0.00 0.02 -0.01 -0.00 0.01 -0.05 -0.37 -0.07 -0.12 4 1 0.02 -0.04 0.00 0.05 0.03 -0.00 0.00 0.20 0.72 5 1 -0.00 -0.01 0.05 -0.01 -0.01 0.00 0.22 -0.33 -0.05 6 6 -0.00 -0.01 -0.01 0.27 0.57 0.35 -0.00 0.00 -0.00 7 8 -0.00 0.00 0.00 -0.01 -0.06 -0.03 0.00 -0.00 0.00 8 1 0.00 -0.00 -0.00 -0.19 0.39 0.17 -0.00 -0.00 -0.00 9 8 0.00 0.01 0.00 -0.15 -0.36 -0.22 0.00 -0.00 0.00 10 7 0.01 -0.07 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 11 1 -0.07 0.45 0.52 0.02 0.05 0.07 -0.00 0.00 0.00 12 1 0.05 0.66 -0.28 0.06 0.07 -0.03 0.00 0.00 0.01 13 1 0.05 -0.03 -0.00 -0.18 -0.05 -0.00 -0.00 -0.10 -0.33 28 29 30 A A A Frequencies -- 3066.0662 3129.6069 3155.0498 Red. masses -- 1.0768 1.0977 1.1045 Frc consts -- 5.9643 6.3346 6.4776 IR Inten -- 20.2088 23.6925 14.5232 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 -0.07 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 2 6 0.01 0.02 -0.01 -0.02 -0.06 -0.07 -0.09 0.03 -0.01 3 1 -0.22 -0.04 -0.07 0.50 0.09 0.14 0.68 0.14 0.20 4 1 0.00 0.05 0.19 -0.00 0.16 0.60 -0.02 0.01 0.01 5 1 0.13 -0.19 -0.03 -0.32 0.46 0.05 0.38 -0.57 -0.08 6 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 7 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 11 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 12 1 -0.01 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 0.01 0.28 0.88 0.00 0.04 0.13 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3460.7443 3539.0078 3675.3774 Red. masses -- 1.0505 1.0908 1.0641 Frc consts -- 7.4131 8.0491 8.4689 IR Inten -- 0.2465 0.3176 37.8306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 3 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 4 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 5 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 6 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 7 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.06 -0.02 -0.02 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.92 0.25 0.30 9 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 10 7 -0.01 -0.05 -0.02 0.01 0.02 -0.08 -0.00 0.00 0.00 11 1 0.20 0.46 -0.43 -0.25 -0.54 0.45 0.00 0.00 -0.00 12 1 0.04 0.26 0.70 0.06 0.25 0.61 -0.00 -0.00 -0.00 13 1 0.00 0.00 0.01 -0.00 0.00 0.02 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 7 and mass 14.00307 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 -- 358.943765 583.723187 806.536492 X 0.999862 0.010712 -0.012680 Y -0.011210 0.999142 -0.039875 Z 0.012242 0.040012 0.999124 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24130 0.14838 0.10739 Rotational constants (GHZ): 5.02792 3.09178 2.23764 Zero-point vibrational energy 284659.3 (Joules/Mol) 68.03520 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 64.90 318.93 326.00 348.79 440.13 (Kelvin) 546.13 710.76 873.86 921.03 1085.33 1144.86 1339.93 1361.04 1482.41 1585.62 1658.07 1708.60 1859.47 1889.69 1987.87 2040.61 2070.82 2189.40 2200.27 2460.75 2648.46 4396.86 4411.39 4502.81 4539.41 4979.24 5091.84 5288.05 Zero-point correction= 0.108421 (Hartree/Particle) Thermal correction to Energy= 0.115326 Thermal correction to Enthalpy= 0.116271 Thermal correction to Gibbs Free Energy= 0.077477 Sum of electronic and zero-point Energies= -323.631212 Sum of electronic and thermal Energies= -323.624306 Sum of electronic and thermal Enthalpies= -323.623362 Sum of electronic and thermal Free Energies= -323.662156 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 72.368 23.881 81.648 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.372 Rotational 0.889 2.981 26.627 Vibrational 70.591 17.920 15.649 Vibration 1 0.595 1.979 5.021 Vibration 2 0.648 1.808 1.945 Vibration 3 0.650 1.801 1.906 Vibration 4 0.659 1.775 1.785 Vibration 5 0.696 1.662 1.384 Vibration 6 0.750 1.514 1.041 Vibration 7 0.850 1.263 0.673 Vibration 8 0.966 1.016 0.437 Q Log10(Q) Ln(Q) Total Bot 0.230789D-35 -35.636785 -82.056731 Total V=0 0.171146D+15 14.233368 32.773541 Vib (Bot) 0.474846D-48 -48.323447 -111.268850 Vib (Bot) 1 0.458510D+01 0.661349 1.522812 Vib (Bot) 2 0.891721D+00 -0.049771 -0.114602 Vib (Bot) 3 0.870561D+00 -0.060201 -0.138618 Vib (Bot) 4 0.807940D+00 -0.092621 -0.213268 Vib (Bot) 5 0.619597D+00 -0.207891 -0.478687 Vib (Bot) 6 0.476469D+00 -0.321966 -0.741353 Vib (Bot) 7 0.334465D+00 -0.475649 -1.095223 Vib (Bot) 8 0.243984D+00 -0.612639 -1.410652 Vib (V=0) 0.352132D+02 1.546706 3.561422 Vib (V=0) 1 0.511228D+01 0.708615 1.631646 Vib (V=0) 2 0.152233D+01 0.182510 0.420245 Vib (V=0) 3 0.150393D+01 0.177228 0.408082 Vib (V=0) 4 0.145014D+01 0.161410 0.371660 Vib (V=0) 5 0.129618D+01 0.112665 0.259420 Vib (V=0) 6 0.119067D+01 0.075791 0.174515 Vib (V=0) 7 0.110155D+01 0.042006 0.096722 Vib (V=0) 8 0.105635D+01 0.023809 0.054822 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.330284D+08 7.518888 17.312879 Rotational 0.147155D+06 5.167774 11.899240 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023428 0.000024733 -0.000002198 2 6 -0.000005074 -0.000004793 0.000003846 3 1 -0.000000699 0.000000470 0.000000134 4 1 0.000000678 0.000000005 0.000001989 5 1 -0.000000370 0.000000200 -0.000000204 6 6 -0.000011131 0.000001027 -0.000013468 7 8 0.000000654 0.000004048 -0.000001959 8 1 0.000002076 0.000000612 0.000003584 9 8 0.000005749 -0.000007739 0.000008723 10 7 -0.000019997 -0.000019765 0.000004057 11 1 0.000003105 0.000004117 -0.000000822 12 1 0.000003591 -0.000001635 -0.000002262 13 1 -0.000002009 -0.000001280 -0.000001420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024733 RMS 0.000008181 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020857 RMS 0.000004295 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 --- 0.00096 0.00232 0.00283 0.02207 0.03606 Eigenvalues --- 0.03905 0.04603 0.04778 0.04990 0.05310 Eigenvalues --- 0.05725 0.12596 0.13254 0.14247 0.15233 Eigenvalues --- 0.15992 0.16901 0.17909 0.19528 0.21572 Eigenvalues --- 0.23641 0.28887 0.32808 0.33224 0.33776 Eigenvalues --- 0.34619 0.35101 0.37466 0.40205 0.43788 Eigenvalues --- 0.44045 0.49239 0.88484 Angle between quadratic step and forces= 79.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022194 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90633 0.00001 0.00000 0.00003 0.00003 2.90636 R2 2.89412 0.00000 0.00000 0.00003 0.00003 2.89415 R3 2.75488 -0.00002 0.00000 -0.00009 -0.00009 2.75479 R4 2.07316 0.00000 0.00000 -0.00000 -0.00000 2.07316 R5 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06587 R6 2.07276 0.00000 0.00000 0.00000 0.00000 2.07276 R7 2.06647 -0.00000 0.00000 0.00000 0.00000 2.06647 R8 2.56332 -0.00000 0.00000 -0.00001 -0.00001 2.56331 R9 2.29019 -0.00001 0.00000 -0.00001 -0.00001 2.29018 R10 1.84476 -0.00000 0.00000 -0.00001 -0.00001 1.84475 R11 1.92669 0.00000 0.00000 -0.00000 -0.00000 1.92668 R12 1.92859 -0.00000 0.00000 -0.00001 -0.00001 1.92858 A1 1.91565 -0.00001 0.00000 -0.00010 -0.00010 1.91555 A2 1.92354 0.00001 0.00000 0.00005 0.00005 1.92359 A3 1.88905 0.00000 0.00000 -0.00000 -0.00000 1.88905 A4 1.97301 0.00000 0.00000 0.00001 0.00001 1.97302 A5 1.86909 0.00000 0.00000 0.00001 0.00001 1.86909 A6 1.89079 -0.00000 0.00000 0.00003 0.00003 1.89082 A7 1.90391 0.00000 0.00000 0.00000 0.00000 1.90392 A8 1.92943 0.00000 0.00000 0.00001 0.00001 1.92944 A9 1.94158 -0.00000 0.00000 -0.00001 -0.00001 1.94157 A10 1.88765 -0.00000 0.00000 -0.00001 -0.00001 1.88764 A11 1.90952 0.00000 0.00000 0.00000 0.00000 1.90953 A12 1.89089 -0.00000 0.00000 0.00001 0.00001 1.89089 A13 1.95818 -0.00000 0.00000 -0.00001 -0.00001 1.95818 A14 2.18520 -0.00000 0.00000 -0.00001 -0.00001 2.18519 A15 2.13973 0.00000 0.00000 0.00002 0.00002 2.13975 A16 1.85467 0.00000 0.00000 0.00001 0.00001 1.85468 A17 1.90734 0.00001 0.00000 0.00008 0.00008 1.90742 A18 1.89150 0.00000 0.00000 0.00005 0.00005 1.89155 A19 1.82778 -0.00000 0.00000 0.00003 0.00003 1.82781 D1 3.12351 -0.00000 0.00000 -0.00003 -0.00003 3.12348 D2 -1.08616 -0.00000 0.00000 -0.00003 -0.00003 -1.08620 D3 1.01547 -0.00000 0.00000 -0.00003 -0.00003 1.01544 D4 -0.97570 -0.00000 0.00000 -0.00005 -0.00005 -0.97574 D5 1.09781 -0.00000 0.00000 -0.00005 -0.00005 1.09776 D6 -3.08374 -0.00000 0.00000 -0.00005 -0.00005 -3.08378 D7 1.08917 0.00000 0.00000 0.00002 0.00002 1.08919 D8 -3.12051 0.00000 0.00000 0.00001 0.00001 -3.12049 D9 -1.01887 0.00000 0.00000 0.00002 0.00002 -1.01885 D10 -1.21787 0.00000 0.00000 -0.00037 -0.00037 -1.21824 D11 1.91108 0.00000 0.00000 -0.00051 -0.00051 1.91056 D12 2.91008 -0.00000 0.00000 -0.00037 -0.00037 2.90971 D13 -0.24416 -0.00000 0.00000 -0.00051 -0.00051 -0.24467 D14 0.82900 0.00000 0.00000 -0.00042 -0.00042 0.82858 D15 -2.32524 -0.00000 0.00000 -0.00056 -0.00056 -2.32581 D16 3.09205 0.00000 0.00000 -0.00030 -0.00030 3.09174 D17 -1.20888 0.00000 0.00000 -0.00020 -0.00020 -1.20909 D18 -1.04027 -0.00000 0.00000 -0.00039 -0.00039 -1.04065 D19 0.94199 0.00000 0.00000 -0.00029 -0.00029 0.94170 D20 1.02825 -0.00000 0.00000 -0.00035 -0.00035 1.02790 D21 3.01051 -0.00000 0.00000 -0.00025 -0.00025 3.01025 D22 3.11749 -0.00000 0.00000 -0.00024 -0.00024 3.11725 D23 -0.01184 -0.00000 0.00000 -0.00010 -0.00010 -0.01193 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001067 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy=-4.165885D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.538 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5315 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4578 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0971 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0932 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0969 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0935 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3565 -DE/DX = 0.0 ! ! R9 R(6,9) 1.2119 -DE/DX = 0.0 ! ! R10 R(7,8) 0.9762 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0196 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0206 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.7586 -DE/DX = 0.0 ! ! A2 A(2,1,10) 110.2108 -DE/DX = 0.0 ! ! A3 A(2,1,13) 108.2348 -DE/DX = 0.0 ! ! A4 A(6,1,10) 113.045 -DE/DX = 0.0 ! ! A5 A(6,1,13) 107.0907 -DE/DX = 0.0 ! ! A6 A(10,1,13) 108.3344 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.0861 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.548 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.2445 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.1545 -DE/DX = 0.0 ! ! A11 A(3,2,5) 109.4076 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.3398 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.1956 -DE/DX = 0.0 ! ! A14 A(1,6,9) 125.2027 -DE/DX = 0.0 ! ! A15 A(7,6,9) 122.5976 -DE/DX = 0.0 ! ! A16 A(6,7,8) 106.2646 -DE/DX = 0.0 ! ! A17 A(1,10,11) 109.2824 -DE/DX = 0.0 ! ! A18 A(1,10,12) 108.3748 -DE/DX = 0.0 ! ! A19 A(11,10,12) 104.7242 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 178.9641 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -62.2326 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 58.1823 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -55.9032 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 62.9001 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -176.685 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) 62.4048 -DE/DX = 0.0 ! ! D8 D(13,1,2,4) -178.7918 -DE/DX = 0.0 ! ! D9 D(13,1,2,5) -58.377 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -69.7788 -DE/DX = 0.0 ! ! D11 D(2,1,6,9) 109.4966 -DE/DX = 0.0 ! ! D12 D(10,1,6,7) 166.7355 -DE/DX = 0.0 ! ! D13 D(10,1,6,9) -13.9891 -DE/DX = 0.0 ! ! D14 D(13,1,6,7) 47.498 -DE/DX = 0.0 ! ! D15 D(13,1,6,9) -133.2266 -DE/DX = 0.0 ! ! D16 D(2,1,10,11) 177.1612 -DE/DX = 0.0 ! ! D17 D(2,1,10,12) -69.2639 -DE/DX = 0.0 ! ! D18 D(6,1,10,11) -59.6029 -DE/DX = 0.0 ! ! D19 D(6,1,10,12) 53.972 -DE/DX = 0.0 ! ! D20 D(13,1,10,11) 58.9144 -DE/DX = 0.0 ! ! D21 D(13,1,10,12) 172.4892 -DE/DX = 0.0 ! ! D22 D(1,6,7,8) 178.6191 -DE/DX = 0.0 ! ! D23 D(9,6,7,8) -0.6781 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.520772D+00 0.132367D+01 0.441529D+01 x -0.288007D+00 -0.732040D+00 -0.244182D+01 y -0.428796D+00 -0.108989D+01 -0.363548D+01 z 0.662520D-01 0.168396D+00 0.561708D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.436004D+02 0.646092D+01 0.718874D+01 aniso 0.111830D+02 0.165716D+01 0.184384D+01 xx 0.452977D+02 0.671242D+01 0.746858D+01 yx 0.305179D+01 0.452229D+00 0.503173D+00 yy 0.448776D+02 0.665017D+01 0.739931D+01 zx 0.295784D+01 0.438307D+00 0.487682D+00 zy -0.411647D+01 -0.609997D+00 -0.678714D+00 zz 0.406261D+02 0.602016D+01 0.669833D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.12352868 0.09075400 0.00873088 6 1.55077396 2.43830735 0.37267021 1 3.35286939 2.13889352 -0.59201794 1 0.64695834 4.11145437 -0.45197031 1 1.89742523 2.80748755 2.37612323 6 -2.63937350 0.45954413 1.39092945 8 -2.36002638 0.41588774 3.93861231 1 -4.03840523 0.70526770 4.64744161 8 -4.66750356 0.78289570 0.37746760 7 -0.43628232 -0.44845548 -2.67470176 1 -1.47448569 -2.05801511 -2.88345333 1 -1.52497008 0.94124351 -3.45120229 1 0.82585550 -1.52650643 0.89255809 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.520772D+00 0.132367D+01 0.441529D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.520772D+00 0.132367D+01 0.441529D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.436004D+02 0.646092D+01 0.718874D+01 aniso 0.111830D+02 0.165716D+01 0.184384D+01 xx 0.462269D+02 0.685012D+01 0.762178D+01 yx 0.900380D+00 0.133423D+00 0.148453D+00 yy 0.364116D+02 0.539565D+01 0.600347D+01 zx -0.162023D+00 -0.240093D-01 -0.267140D-01 zy 0.107414D+01 0.159171D+00 0.177101D+00 zz 0.481628D+02 0.713699D+01 0.794097D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C3H7N1O2\JZHOU\24-Sep-2019\0 \\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq \\C3H7O2N\\0,1\C,-0.0695877479,0.0417432583,0.0039794817\C,-0.03233756 02,0.0203589105,1.54134263\H,1.008867183,-0.0076961382,1.8733318869\H, -0.4971804598,0.9257538229,1.9503385133\H,-0.5639128278,-0.8488219691, 1.9385251692\C,-1.523027376,0.0550936506,-0.4785566207\O,-2.1515734802 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AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) Job cpu time: 0 days 0 hours 6 minutes 4.9 seconds. Elapsed time: 0 days 0 hours 3 minutes 2.7 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Sep 24 16:48:25 2019.