Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/480014/Gau-12151.inp" -scrdir="/scratch/webmo-13362/480014/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 12152. 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 19-Apr-2020 ****************************************** -------------------------------------------- #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; ------- C2H5O2N ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 O 2 B3 3 A2 1 D1 0 H 4 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 N 1 B6 2 A5 3 D4 0 H 7 B7 1 A6 2 D5 0 H 7 B8 1 A7 2 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.52538 B2 1.21113 B3 1.35523 B4 0.97608 B5 1.09716 B6 1.45167 B7 1.01911 B8 1.01911 B9 1.09716 A1 125.23037 A2 123.03478 A3 106.32972 A4 107.94442 A5 115.14149 A6 109.0152 A7 109.0152 A8 107.94442 D1 180. D2 0. D3 -56.85671 D4 180. D5 56.94398 D6 -56.94398 D7 56.85671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5254 estimate D2E/DX2 ! ! R2 R(1,6) 1.0972 estimate D2E/DX2 ! ! R3 R(1,7) 1.4517 estimate D2E/DX2 ! ! R4 R(1,10) 1.0972 estimate D2E/DX2 ! ! R5 R(2,3) 1.2111 estimate D2E/DX2 ! ! R6 R(2,4) 1.3552 estimate D2E/DX2 ! ! R7 R(4,5) 0.9761 estimate D2E/DX2 ! ! R8 R(7,8) 1.0191 estimate D2E/DX2 ! ! R9 R(7,9) 1.0191 estimate D2E/DX2 ! ! A1 A(2,1,6) 107.9444 estimate D2E/DX2 ! ! A2 A(2,1,7) 115.1415 estimate D2E/DX2 ! ! A3 A(2,1,10) 107.9444 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.8748 estimate D2E/DX2 ! ! A5 A(6,1,10) 105.6087 estimate D2E/DX2 ! ! A6 A(7,1,10) 109.8748 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.2304 estimate D2E/DX2 ! ! A8 A(1,2,4) 111.7349 estimate D2E/DX2 ! ! A9 A(3,2,4) 123.0348 estimate D2E/DX2 ! ! A10 A(2,4,5) 106.3297 estimate D2E/DX2 ! ! A11 A(1,7,8) 109.0152 estimate D2E/DX2 ! ! A12 A(1,7,9) 109.0152 estimate D2E/DX2 ! ! A13 A(8,7,9) 104.8212 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -56.8567 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 123.1433 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(7,1,2,4) 0.0 estimate D2E/DX2 ! ! D5 D(10,1,2,3) 56.8567 estimate D2E/DX2 ! ! D6 D(10,1,2,4) -123.1433 estimate D2E/DX2 ! ! D7 D(2,1,7,8) 56.944 estimate D2E/DX2 ! ! D8 D(2,1,7,9) -56.944 estimate D2E/DX2 ! ! D9 D(6,1,7,8) -65.1663 estimate D2E/DX2 ! ! D10 D(6,1,7,9) -179.0542 estimate D2E/DX2 ! ! D11 D(10,1,7,8) 179.0542 estimate D2E/DX2 ! ! D12 D(10,1,7,9) 65.1663 estimate D2E/DX2 ! ! D13 D(1,2,4,5) 180.0 estimate D2E/DX2 ! ! D14 D(3,2,4,5) 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= 46 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 1.525376 3 8 0 0.989295 0.000000 2.224032 4 8 0 -1.258887 0.000000 2.027235 5 1 0 -1.166943 0.000000 2.998977 6 1 0 0.570675 0.873969 -0.338028 7 7 0 -1.314139 0.000000 -0.616749 8 1 0 -1.838010 0.807547 -0.282060 9 1 0 -1.838010 -0.807547 -0.282060 10 1 0 0.570675 -0.873969 -0.338028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525376 0.000000 3 O 2.434137 1.211126 0.000000 4 O 2.386311 1.355234 2.256780 0.000000 5 H 3.218014 1.879696 2.291266 0.976081 0.000000 6 H 1.097157 2.135829 2.739200 3.115379 3.862478 7 N 1.451668 2.513097 3.657300 2.644561 3.618720 8 H 2.027306 2.701340 3.863455 2.514032 3.444947 9 H 2.027306 2.701340 3.863455 2.514032 3.444947 10 H 1.097157 2.135829 2.739200 3.115379 3.862478 6 7 8 9 10 6 H 0.000000 7 N 2.096194 0.000000 8 H 2.410250 1.019112 0.000000 9 H 2.938093 1.019112 1.615094 0.000000 10 H 1.747938 2.096194 2.938093 2.410250 0.000000 Stoichiometry C2H5NO2 Framework group CS[SG(C2HNO2),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.905537 -0.593406 -0.000000 2 6 0 -0.000000 0.634101 -0.000000 3 8 0 -0.381354 1.783621 -0.000000 4 8 0 1.310986 0.290624 0.000000 5 1 0 1.813868 1.127190 0.000000 6 1 0 -1.565442 -0.526646 0.873969 7 7 0 -0.214149 -1.869855 0.000000 8 1 0 0.406111 -1.911518 0.807547 9 1 0 0.406111 -1.911518 -0.807547 10 1 0 -1.565442 -0.526646 -0.873969 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0069917 4.0969029 3.0055104 Standard basis: 6-31G(d) (6D, 7F) There are 61 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 61 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.0638626412 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+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= 85 RedAO= T EigKep= 3.56D-03 NBF= 61 24 NBsUse= 85 1.00D-06 EigRej= -1.00D+00 NBFU= 61 24 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. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=10164612. 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) = -284.419853902 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0088 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.20629 -19.14135 -14.32145 -10.32211 -10.22945 Alpha occ. eigenvalues -- -1.11167 -1.01904 -0.89450 -0.71348 -0.62053 Alpha occ. eigenvalues -- -0.51208 -0.49640 -0.48505 -0.44292 -0.42159 Alpha occ. eigenvalues -- -0.40165 -0.38083 -0.32153 -0.30011 -0.23812 Alpha virt. eigenvalues -- 0.00530 0.05951 0.09634 0.13224 0.14017 Alpha virt. eigenvalues -- 0.19058 0.21192 0.23799 0.30000 0.37559 Alpha virt. eigenvalues -- 0.53323 0.55655 0.57702 0.58990 0.63140 Alpha virt. eigenvalues -- 0.66711 0.71656 0.75196 0.77829 0.78693 Alpha virt. eigenvalues -- 0.81542 0.85284 0.89168 0.91187 0.91330 Alpha virt. eigenvalues -- 0.94392 0.95447 0.95490 1.04025 1.06422 Alpha virt. eigenvalues -- 1.08151 1.32219 1.35381 1.41245 1.45753 Alpha virt. eigenvalues -- 1.50371 1.59494 1.69884 1.70033 1.76186 Alpha virt. eigenvalues -- 1.77253 1.80928 1.87972 1.88489 1.98653 Alpha virt. eigenvalues -- 2.00836 2.06573 2.10068 2.18271 2.28747 Alpha virt. eigenvalues -- 2.32010 2.36808 2.47628 2.50693 2.60327 Alpha virt. eigenvalues -- 2.65644 2.71475 2.85418 2.98072 3.09276 Alpha virt. eigenvalues -- 3.73198 3.90162 4.08008 4.15458 4.49918 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.113344 0.317019 -0.063872 -0.099356 0.011508 0.372891 2 C 0.317019 4.437803 0.540578 0.289550 -0.007220 -0.038523 3 O -0.063872 0.540578 8.043990 -0.082824 0.010536 0.001745 4 O -0.099356 0.289550 -0.082824 8.235854 0.217543 0.001504 5 H 0.011508 -0.007220 0.010536 0.217543 0.357559 -0.000263 6 H 0.372891 -0.038523 0.001745 0.001504 -0.000263 0.528281 7 N 0.313382 -0.047328 0.003314 -0.008148 -0.000443 -0.032906 8 H -0.046157 -0.002840 0.000091 0.005801 -0.000174 -0.004423 9 H -0.046157 -0.002840 0.000091 0.005801 -0.000174 0.005838 10 H 0.372891 -0.038523 0.001745 0.001504 -0.000263 -0.023928 7 8 9 10 1 C 0.313382 -0.046157 -0.046157 0.372891 2 C -0.047328 -0.002840 -0.002840 -0.038523 3 O 0.003314 0.000091 0.000091 0.001745 4 O -0.008148 0.005801 0.005801 0.001504 5 H -0.000443 -0.000174 -0.000174 -0.000263 6 H -0.032906 -0.004423 0.005838 -0.023928 7 N 6.845606 0.322855 0.322855 -0.032906 8 H 0.322855 0.448426 -0.034977 0.005838 9 H 0.322855 -0.034977 0.448426 -0.004423 10 H -0.032906 0.005838 -0.004423 0.528281 Mulliken charges: 1 1 C -0.245495 2 C 0.552323 3 O -0.455395 4 O -0.567228 5 H 0.411393 6 H 0.189784 7 N -0.686280 8 H 0.305558 9 H 0.305558 10 H 0.189784 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.134072 2 C 0.552323 3 O -0.455395 4 O -0.155836 7 N -0.075164 Electronic spatial extent (au): = 409.0527 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8224 Y= -0.4079 Z= -0.0000 Tot= 1.8675 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.3422 YY= -36.9818 ZZ= -26.8821 XY= 1.5642 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7265 YY= -6.9131 ZZ= 3.1866 XY= 1.5642 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.6360 YYY= 7.9887 ZZZ= -0.0000 XYY= 17.0555 XXY= 7.1645 XXZ= -0.0000 XZZ= 0.9653 YZZ= -1.1629 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -126.0875 YYYY= -360.8472 ZZZZ= -32.7277 XXXY= -0.8357 XXXZ= 0.0000 YYYX= -25.1265 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -69.5827 XXZZ= -27.6470 YYZZ= -51.0282 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -5.5922 N-N= 1.800638626412D+02 E-N=-1.026354282363D+03 KE= 2.819384246581D+02 Symmetry A' KE= 2.689199798000D+02 Symmetry A" KE= 1.301844485811D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004097205 0.000000000 0.001246664 2 6 0.008888203 -0.000000000 0.000571515 3 8 -0.001430861 0.000000000 0.000291922 4 8 -0.002097677 0.000000000 0.004381482 5 1 0.000894255 -0.000000000 -0.000234483 6 1 -0.000165715 -0.000092516 0.001445939 7 7 -0.002164572 -0.000000000 -0.006387148 8 1 0.000169644 -0.000437082 -0.001380915 9 1 0.000169644 0.000437082 -0.001380915 10 1 -0.000165715 0.000092516 0.001445939 ------------------------------------------------------------------- Cartesian Forces: Max 0.008888203 RMS 0.002437492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017322262 RMS 0.003971065 Search for a local minimum. Step number 1 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00430 0.00876 0.01008 0.02284 0.04632 Eigenvalues --- 0.04813 0.06403 0.10437 0.13550 0.16000 Eigenvalues --- 0.16000 0.16000 0.21987 0.25000 0.25000 Eigenvalues --- 0.29855 0.33998 0.33998 0.38027 0.44480 Eigenvalues --- 0.44480 0.52153 0.53923 0.99426 RFO step: Lambda=-2.56064494D-03 EMin= 4.30274446D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07514961 RMS(Int)= 0.00156865 Iteration 2 RMS(Cart)= 0.00192710 RMS(Int)= 0.00022216 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00022216 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022216 ClnCor: largest displacement from symmetrization is 1.40D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88254 0.00501 0.00000 0.01664 0.01664 2.89918 R2 2.07333 -0.00061 0.00000 -0.00177 -0.00177 2.07156 R3 2.74325 0.00554 0.00000 0.01447 0.01447 2.75773 R4 2.07333 -0.00061 0.00000 -0.00177 -0.00177 2.07156 R5 2.28870 -0.00100 0.00000 -0.00100 -0.00100 2.28769 R6 2.56102 0.00265 0.00000 0.00490 0.00490 2.56592 R7 1.84453 -0.00015 0.00000 -0.00028 -0.00028 1.84424 R8 1.92584 -0.00089 0.00000 -0.00198 -0.00198 1.92386 R9 1.92584 -0.00089 0.00000 -0.00198 -0.00198 1.92386 A1 1.88399 -0.00617 0.00000 -0.02881 -0.02922 1.85476 A2 2.00960 0.01732 0.00000 0.08218 0.08213 2.09173 A3 1.88399 -0.00617 0.00000 -0.02881 -0.02922 1.85476 A4 1.91768 -0.00418 0.00000 -0.01258 -0.01250 1.90518 A5 1.84322 0.00217 0.00000 -0.00693 -0.00765 1.83557 A6 1.91768 -0.00418 0.00000 -0.01258 -0.01250 1.90518 A7 2.18568 -0.00185 0.00000 -0.00732 -0.00732 2.17836 A8 1.95014 0.00613 0.00000 0.02427 0.02427 1.97441 A9 2.14736 -0.00428 0.00000 -0.01695 -0.01695 2.13041 A10 1.85580 -0.00168 0.00000 -0.01036 -0.01036 1.84544 A11 1.90267 0.00137 0.00000 0.01276 0.01265 1.91532 A12 1.90267 0.00137 0.00000 0.01276 0.01265 1.91532 A13 1.82947 -0.00023 0.00000 0.00830 0.00806 1.83753 D1 -0.99234 0.00180 0.00000 0.01832 0.01789 -0.97445 D2 2.14926 0.00180 0.00000 0.01832 0.01789 2.16714 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.99234 -0.00180 0.00000 -0.01832 -0.01789 0.97445 D6 -2.14926 -0.00180 0.00000 -0.01832 -0.01789 -2.16714 D7 0.99386 0.00059 0.00000 0.01167 0.01173 1.00559 D8 -0.99386 -0.00059 0.00000 -0.01167 -0.01173 -1.00559 D9 -1.13737 -0.00050 0.00000 0.00023 0.00017 -1.13719 D10 -3.12509 -0.00169 0.00000 -0.02311 -0.02329 3.13481 D11 3.12509 0.00169 0.00000 0.02311 0.02329 -3.13481 D12 1.13737 0.00050 0.00000 -0.00023 -0.00017 1.13719 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.017322 0.000450 NO RMS Force 0.003971 0.000300 NO Maximum Displacement 0.211812 0.001800 NO RMS Displacement 0.074635 0.001200 NO Predicted change in Energy=-1.294363D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032603 -0.000000 0.019508 2 6 0 -0.000121 -0.000000 1.553344 3 8 0 1.008235 -0.000000 2.223239 4 8 0 -1.237269 0.000000 2.112944 5 1 0 -1.091288 0.000000 3.077896 6 1 0 0.551770 0.870682 -0.300061 7 7 0 -1.313451 0.000000 -0.679820 8 1 0 -1.861193 0.809211 -0.394146 9 1 0 -1.861193 -0.809211 -0.394146 10 1 0 0.551770 -0.870682 -0.300061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534181 0.000000 3 O 2.437166 1.210595 0.000000 4 O 2.415305 1.357825 2.248212 0.000000 5 H 3.236441 1.874807 2.266812 0.975931 0.000000 6 H 1.096222 2.120798 2.708042 3.127514 3.855946 7 N 1.459326 2.590726 3.717255 2.793803 3.764277 8 H 2.041978 2.812673 3.967259 2.707324 3.647280 9 H 2.041978 2.812673 3.967259 2.707324 3.647280 10 H 1.096222 2.120798 2.708042 3.127514 3.855946 6 7 8 9 10 6 H 0.000000 7 N 2.093168 0.000000 8 H 2.415579 1.018064 0.000000 9 H 2.941646 1.018064 1.618422 0.000000 10 H 1.741363 2.093168 2.941646 2.415579 0.000000 Stoichiometry C2H5NO2 Framework group CS[SG(C2HNO2),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.860035 -0.624763 0.000000 2 6 0 0.000000 0.645690 0.000000 3 8 0 -0.435670 1.775173 0.000000 4 8 0 1.333011 0.387289 -0.000000 5 1 0 1.771616 1.259107 -0.000000 6 1 0 -1.521616 -0.547784 0.870682 7 7 0 -0.219011 -1.935762 0.000000 8 1 0 0.393088 -2.019229 0.809211 9 1 0 0.393088 -2.019229 -0.809211 10 1 0 -1.521616 -0.547784 -0.870682 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9979583 3.9031779 2.8989587 Standard basis: 6-31G(d) (6D, 7F) There are 61 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 61 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.4200323810 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+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= 85 RedAO= T EigKep= 3.64D-03 NBF= 61 24 NBsUse= 85 1.00D-06 EigRej= -1.00D+00 NBFU= 61 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/480014/Gau-12152.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999920 -0.000000 -0.000000 -0.012648 Ang= -1.45 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') 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') 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 symmetry-blocked form, NReq=10164612. 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) = -284.420705958 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000898122 0.000000000 -0.000603762 2 6 -0.001625179 0.000000000 0.000796073 3 8 0.001157279 -0.000000000 -0.002363814 4 8 -0.001411176 0.000000000 -0.002320824 5 1 0.000203335 0.000000000 -0.000005476 6 1 0.000107942 0.000381827 0.000382225 7 7 0.002091475 0.000000000 0.003813839 8 1 0.000133251 0.000588936 -0.000040243 9 1 0.000133251 -0.000588936 -0.000040243 10 1 0.000107942 -0.000381827 0.000382225 ------------------------------------------------------------------- Cartesian Forces: Max 0.003813839 RMS 0.001140923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004104853 RMS 0.001472630 Search for a local minimum. Step number 2 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.52D-04 DEPred=-1.29D-03 R= 6.58D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 5.0454D-01 3.4743D-01 Trust test= 6.58D-01 RLast= 1.16D-01 DXMaxT set to 3.47D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00430 0.00872 0.01008 0.02284 0.04141 Eigenvalues --- 0.04591 0.06425 0.10977 0.13940 0.15927 Eigenvalues --- 0.16000 0.16025 0.21849 0.24828 0.27364 Eigenvalues --- 0.32627 0.33998 0.34041 0.41276 0.44480 Eigenvalues --- 0.44600 0.52154 0.53850 0.99401 RFO step: Lambda=-7.56802427D-05 EMin= 4.30274446D-03 Quartic linear search produced a step of -0.23792. Iteration 1 RMS(Cart)= 0.01528933 RMS(Int)= 0.00007207 Iteration 2 RMS(Cart)= 0.00005961 RMS(Int)= 0.00005436 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005436 ClnCor: largest displacement from symmetrization is 4.64D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89918 -0.00393 -0.00396 -0.00593 -0.00989 2.88929 R2 2.07156 0.00025 0.00042 0.00012 0.00054 2.07210 R3 2.75773 -0.00386 -0.00344 -0.00410 -0.00754 2.75019 R4 2.07156 0.00025 0.00042 0.00012 0.00054 2.07210 R5 2.28769 -0.00034 0.00024 -0.00053 -0.00029 2.28740 R6 2.56592 0.00014 -0.00116 0.00146 0.00029 2.56621 R7 1.84424 0.00002 0.00007 -0.00004 0.00003 1.84427 R8 1.92386 0.00038 0.00047 0.00016 0.00063 1.92449 R9 1.92386 0.00038 0.00047 0.00016 0.00063 1.92449 A1 1.85476 0.00083 0.00695 -0.00593 0.00111 1.85588 A2 2.09173 -0.00381 -0.01954 0.00448 -0.01507 2.07666 A3 1.85476 0.00083 0.00695 -0.00593 0.00111 1.85588 A4 1.90518 0.00133 0.00297 0.00136 0.00428 1.90946 A5 1.83557 -0.00015 0.00182 0.00471 0.00667 1.84224 A6 1.90518 0.00133 0.00297 0.00136 0.00428 1.90946 A7 2.17836 -0.00186 0.00174 -0.00745 -0.00570 2.17266 A8 1.97441 -0.00224 -0.00577 -0.00097 -0.00674 1.96767 A9 2.13041 0.00410 0.00403 0.00841 0.01245 2.14286 A10 1.84544 -0.00037 0.00247 -0.00411 -0.00164 1.84380 A11 1.91532 -0.00026 -0.00301 0.00178 -0.00121 1.91412 A12 1.91532 -0.00026 -0.00301 0.00178 -0.00121 1.91412 A13 1.83753 0.00044 -0.00192 0.00413 0.00227 1.83980 D1 -0.97445 -0.00027 -0.00426 -0.00010 -0.00425 -0.97870 D2 2.16714 -0.00027 -0.00426 -0.00010 -0.00425 2.16290 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.97445 0.00027 0.00426 0.00010 0.00425 0.97870 D6 -2.16714 0.00027 0.00426 0.00010 0.00425 -2.16290 D7 1.00559 0.00012 -0.00279 0.00349 0.00068 1.00627 D8 -1.00559 -0.00012 0.00279 -0.00349 -0.00068 -1.00627 D9 -1.13719 0.00074 -0.00004 0.00702 0.00700 -1.13019 D10 3.13481 0.00051 0.00554 0.00004 0.00564 3.14045 D11 -3.13481 -0.00051 -0.00554 -0.00004 -0.00564 -3.14045 D12 1.13719 -0.00074 0.00004 -0.00702 -0.00700 1.13019 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004105 0.000450 NO RMS Force 0.001473 0.000300 NO Maximum Displacement 0.040385 0.001800 NO RMS Displacement 0.015308 0.001200 NO Predicted change in Energy=-1.092851D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027461 -0.000000 0.017738 2 6 0 -0.000655 -0.000000 1.546452 3 8 0 1.008954 -0.000000 2.214180 4 8 0 -1.243689 0.000000 2.093240 5 1 0 -1.106145 0.000000 3.059446 6 1 0 0.554309 0.873127 -0.300887 7 7 0 -1.312694 0.000000 -0.665035 8 1 0 -1.856137 0.810175 -0.372775 9 1 0 -1.856137 -0.810175 -0.372775 10 1 0 0.554309 -0.873127 -0.300887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528949 0.000000 3 O 2.428685 1.210442 0.000000 4 O 2.405601 1.357980 2.255887 0.000000 5 H 3.227313 1.873836 2.277744 0.975948 0.000000 6 H 1.096507 2.117309 2.700855 3.118812 3.848545 7 N 1.455336 2.571404 3.698638 2.759138 3.730204 8 H 2.037876 2.789736 3.944295 2.666965 3.605415 9 H 2.037876 2.789736 3.944295 2.666965 3.605415 10 H 1.096507 2.117309 2.700855 3.118812 3.848545 6 7 8 9 10 6 H 0.000000 7 N 2.093001 0.000000 8 H 2.412339 1.018396 0.000000 9 H 2.940905 1.018396 1.620349 0.000000 10 H 1.746254 2.093001 2.940905 2.412339 0.000000 Stoichiometry C2H5NO2 Framework group CS[SG(C2HNO2),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.864739 -0.617798 0.000000 2 6 0 -0.000000 0.643118 -0.000000 3 8 0 -0.435231 1.772606 -0.000000 4 8 0 1.329750 0.367663 0.000000 5 1 0 1.778051 1.234554 -0.000000 6 1 0 -1.523466 -0.539970 0.873127 7 7 0 -0.213696 -1.919392 0.000000 8 1 0 0.398518 -1.996471 0.810175 9 1 0 0.398518 -1.996471 -0.810175 10 1 0 -1.523466 -0.539970 -0.873127 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9723826 3.9585821 2.9276087 Standard basis: 6-31G(d) (6D, 7F) There are 61 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 61 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.8789276252 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+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= 85 RedAO= T EigKep= 3.60D-03 NBF= 61 24 NBsUse= 85 1.00D-06 EigRej= -1.00D+00 NBFU= 61 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/480014/Gau-12152.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000000 0.000000 0.001255 Ang= 0.14 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') 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') 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 symmetry-blocked form, NReq=10164612. 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) = -284.420825410 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000771655 0.000000000 -0.000509944 2 6 0.000108718 -0.000000000 -0.000450537 3 8 -0.000396589 -0.000000000 -0.000050159 4 8 0.000346956 -0.000000000 0.000202034 5 1 -0.000204044 0.000000000 0.000251498 6 1 0.000216283 -0.000065655 0.000003266 7 7 0.000325672 0.000000000 0.001012674 8 1 0.000079188 0.000029386 -0.000231049 9 1 0.000079188 -0.000029386 -0.000231049 10 1 0.000216283 0.000065655 0.000003266 ------------------------------------------------------------------- Cartesian Forces: Max 0.001012674 RMS 0.000308274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000686112 RMS 0.000199577 Search for a local minimum. Step number 3 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.19D-04 DEPred=-1.09D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-02 DXNew= 5.8431D-01 9.2241D-02 Trust test= 1.09D+00 RLast= 3.07D-02 DXMaxT set to 3.47D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00430 0.00880 0.01008 0.02284 0.04244 Eigenvalues --- 0.04570 0.06368 0.10822 0.13865 0.15981 Eigenvalues --- 0.16000 0.16138 0.21531 0.24637 0.27926 Eigenvalues --- 0.33926 0.33998 0.34047 0.38034 0.44480 Eigenvalues --- 0.44692 0.52211 0.53834 0.99322 RFO step: Lambda=-7.65693044D-06 EMin= 4.30274446D-03 Quartic linear search produced a step of -0.00484. Iteration 1 RMS(Cart)= 0.00123540 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000186 ClnCor: largest displacement from symmetrization is 3.12D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88929 -0.00005 0.00005 -0.00047 -0.00042 2.88887 R2 2.07210 0.00006 -0.00000 0.00019 0.00019 2.07229 R3 2.75019 -0.00069 0.00004 -0.00202 -0.00199 2.74820 R4 2.07210 0.00006 -0.00000 0.00019 0.00019 2.07229 R5 2.28740 -0.00036 0.00000 -0.00037 -0.00037 2.28703 R6 2.56621 0.00005 -0.00000 0.00012 0.00012 2.56633 R7 1.84427 0.00022 -0.00000 0.00042 0.00042 1.84469 R8 1.92449 -0.00009 -0.00000 -0.00017 -0.00018 1.92431 R9 1.92449 -0.00009 -0.00000 -0.00017 -0.00018 1.92431 A1 1.85588 -0.00001 -0.00001 -0.00034 -0.00034 1.85553 A2 2.07666 -0.00016 0.00007 -0.00071 -0.00063 2.07603 A3 1.85588 -0.00001 -0.00001 -0.00034 -0.00034 1.85553 A4 1.90946 0.00016 -0.00002 0.00139 0.00137 1.91083 A5 1.84224 -0.00015 -0.00003 -0.00165 -0.00168 1.84056 A6 1.90946 0.00016 -0.00002 0.00139 0.00137 1.91083 A7 2.17266 0.00001 0.00003 -0.00018 -0.00015 2.17251 A8 1.96767 0.00038 0.00003 0.00135 0.00138 1.96905 A9 2.14286 -0.00039 -0.00006 -0.00117 -0.00123 2.14163 A10 1.84380 0.00044 0.00001 0.00264 0.00265 1.84645 A11 1.91412 0.00016 0.00001 0.00198 0.00199 1.91610 A12 1.91412 0.00016 0.00001 0.00198 0.00199 1.91610 A13 1.83980 0.00005 -0.00001 0.00252 0.00250 1.84230 D1 -0.97870 0.00009 0.00002 0.00108 0.00110 -0.97760 D2 2.16290 0.00009 0.00002 0.00108 0.00110 2.16399 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.97870 -0.00009 -0.00002 -0.00108 -0.00110 0.97760 D6 -2.16290 -0.00009 -0.00002 -0.00108 -0.00110 -2.16399 D7 1.00627 0.00012 -0.00000 0.00263 0.00263 1.00891 D8 -1.00627 -0.00012 0.00000 -0.00263 -0.00263 -1.00891 D9 -1.13019 0.00012 -0.00003 0.00242 0.00239 -1.12780 D10 3.14045 -0.00012 -0.00003 -0.00285 -0.00288 3.13757 D11 -3.14045 0.00012 0.00003 0.00285 0.00288 -3.13757 D12 1.13019 -0.00012 0.00003 -0.00242 -0.00239 1.12780 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000686 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.003455 0.001800 NO RMS Displacement 0.001235 0.001200 NO Predicted change in Energy=-3.836584D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027885 -0.000000 0.017493 2 6 0 -0.000852 -0.000000 1.545979 3 8 0 1.008795 -0.000000 2.213292 4 8 0 -1.243107 0.000000 2.094695 5 1 0 -1.106609 0.000000 3.061275 6 1 0 0.554914 0.872650 -0.300907 7 7 0 -1.312722 0.000000 -0.663781 8 1 0 -1.856397 0.810870 -0.374221 9 1 0 -1.856397 -0.810870 -0.374221 10 1 0 0.554914 -0.872650 -0.300907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528725 0.000000 3 O 2.428217 1.210246 0.000000 4 O 2.406561 1.358045 2.255022 0.000000 5 H 3.229280 1.875852 2.279036 0.976170 0.000000 6 H 1.096609 2.116927 2.699764 3.119825 3.850512 7 N 1.454284 2.569833 3.696889 2.759355 3.730754 8 H 2.038236 2.790649 3.944877 2.670053 3.608646 9 H 2.038236 2.790649 3.944877 2.670053 3.608646 10 H 1.096609 2.116927 2.699764 3.119825 3.850512 6 7 8 9 10 6 H 0.000000 7 N 2.093146 0.000000 8 H 2.413216 1.018301 0.000000 9 H 2.941774 1.018301 1.621740 0.000000 10 H 1.745301 2.093146 2.941774 2.413216 0.000000 Stoichiometry C2H5NO2 Framework group CS[SG(C2HNO2),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.864883 -0.618085 0.000000 2 6 0 0.000000 0.642461 -0.000000 3 8 0 -0.435091 1.771793 -0.000000 4 8 0 1.330134 0.368544 -0.000000 5 1 0 1.779819 1.234969 -0.000000 6 1 0 -1.524288 -0.539236 0.872650 7 7 0 -0.213767 -1.918465 0.000000 8 1 0 0.397041 -1.998101 0.810870 9 1 0 0.397041 -1.998101 -0.810870 10 1 0 -1.524288 -0.539236 -0.872650 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9693707 3.9606398 2.9284944 Standard basis: 6-31G(d) (6D, 7F) There are 61 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 61 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.8962603827 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+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= 85 RedAO= T EigKep= 3.61D-03 NBF= 61 24 NBsUse= 85 1.00D-06 EigRej= -1.00D+00 NBFU= 61 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/480014/Gau-12152.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000021 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') 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') Keep R1 ints in memory in symmetry-blocked form, NReq=10164612. 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) = -284.420829717 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000513661 -0.000000000 -0.000226054 2 6 -0.000022902 -0.000000000 0.000159424 3 8 0.000107479 -0.000000000 0.000050376 4 8 -0.000035754 -0.000000000 -0.000029217 5 1 0.000063193 -0.000000000 -0.000103402 6 1 0.000063418 -0.000012633 0.000002804 7 7 0.000109989 -0.000000000 0.000345626 8 1 0.000082409 -0.000084536 -0.000101180 9 1 0.000082409 0.000084536 -0.000101180 10 1 0.000063418 0.000012633 0.000002804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000513661 RMS 0.000136636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000310247 RMS 0.000081830 Search for a local minimum. Step number 4 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.31D-06 DEPred=-3.84D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 9.11D-03 DXNew= 5.8431D-01 2.7331D-02 Trust test= 1.12D+00 RLast= 9.11D-03 DXMaxT set to 3.47D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00430 0.00880 0.01008 0.02284 0.03652 Eigenvalues --- 0.04244 0.06170 0.10488 0.13864 0.15883 Eigenvalues --- 0.16000 0.17525 0.22790 0.25524 0.29607 Eigenvalues --- 0.32379 0.33998 0.34035 0.35686 0.44480 Eigenvalues --- 0.45122 0.53004 0.54391 1.01249 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.32125986D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41147 -0.41147 Iteration 1 RMS(Cart)= 0.00081592 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000124 ClnCor: largest displacement from symmetrization is 1.16D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88887 0.00008 -0.00017 0.00037 0.00019 2.88907 R2 2.07229 0.00002 0.00008 0.00003 0.00011 2.07240 R3 2.74820 -0.00031 -0.00082 -0.00048 -0.00130 2.74690 R4 2.07229 0.00002 0.00008 0.00003 0.00011 2.07240 R5 2.28703 0.00012 -0.00015 0.00022 0.00007 2.28710 R6 2.56633 -0.00008 0.00005 -0.00019 -0.00014 2.56620 R7 1.84469 -0.00009 0.00017 -0.00031 -0.00014 1.84456 R8 1.92431 -0.00014 -0.00007 -0.00032 -0.00039 1.92392 R9 1.92431 -0.00014 -0.00007 -0.00032 -0.00039 1.92392 A1 1.85553 -0.00005 -0.00014 -0.00027 -0.00041 1.85512 A2 2.07603 0.00011 -0.00026 0.00086 0.00060 2.07662 A3 1.85553 -0.00005 -0.00014 -0.00027 -0.00041 1.85512 A4 1.91083 0.00000 0.00056 -0.00011 0.00046 1.91128 A5 1.84056 -0.00003 -0.00069 -0.00022 -0.00091 1.83965 A6 1.91083 0.00000 0.00056 -0.00011 0.00046 1.91128 A7 2.17251 0.00002 -0.00006 0.00010 0.00003 2.17254 A8 1.96905 -0.00008 0.00057 -0.00073 -0.00017 1.96889 A9 2.14163 0.00006 -0.00051 0.00064 0.00013 2.14176 A10 1.84645 -0.00014 0.00109 -0.00168 -0.00059 1.84586 A11 1.91610 0.00005 0.00082 0.00020 0.00101 1.91712 A12 1.91610 0.00005 0.00082 0.00020 0.00101 1.91712 A13 1.84230 0.00001 0.00103 0.00017 0.00119 1.84349 D1 -0.97760 0.00004 0.00045 0.00024 0.00069 -0.97691 D2 2.16399 0.00004 0.00045 0.00024 0.00069 2.16469 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.97760 -0.00004 -0.00045 -0.00024 -0.00069 0.97691 D6 -2.16399 -0.00004 -0.00045 -0.00024 -0.00069 -2.16469 D7 1.00891 0.00004 0.00108 0.00021 0.00130 1.01020 D8 -1.00891 -0.00004 -0.00108 -0.00021 -0.00130 -1.01020 D9 -1.12780 0.00002 0.00098 0.00002 0.00101 -1.12679 D10 3.13757 -0.00005 -0.00118 -0.00041 -0.00159 3.13598 D11 -3.13757 0.00005 0.00118 0.00041 0.00159 -3.13598 D12 1.12780 -0.00002 -0.00098 -0.00002 -0.00101 1.12679 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.002588 0.001800 NO RMS Displacement 0.000816 0.001200 YES Predicted change in Energy=-6.608163D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028583 -0.000000 0.017736 2 6 0 -0.000910 -0.000000 1.546313 3 8 0 1.009023 -0.000000 2.213260 4 8 0 -1.242960 0.000000 2.095314 5 1 0 -1.105658 0.000000 3.061706 6 1 0 0.554798 0.872394 -0.300502 7 7 0 -1.312690 0.000000 -0.663446 8 1 0 -1.856581 0.811071 -0.375591 9 1 0 -1.856581 -0.811071 -0.375591 10 1 0 0.554798 -0.872394 -0.300502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528828 0.000000 3 O 2.428364 1.210283 0.000000 4 O 2.406458 1.357972 2.255070 0.000000 5 H 3.228908 1.875336 2.278539 0.976098 0.000000 6 H 1.096667 2.116745 2.699332 3.119766 3.850017 7 N 1.453596 2.569786 3.696727 2.759641 3.730901 8 H 2.038166 2.791964 3.946096 2.672029 3.610642 9 H 2.038166 2.791964 3.946096 2.672029 3.610642 10 H 1.096667 2.116745 2.699332 3.119766 3.850017 6 7 8 9 10 6 H 0.000000 7 N 2.092919 0.000000 8 H 2.413327 1.018094 0.000000 9 H 2.941843 1.018094 1.622142 0.000000 10 H 1.744788 2.092919 2.941843 2.413327 0.000000 Stoichiometry C2H5NO2 Framework group CS[SG(C2HNO2),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.864236 -0.618584 -0.000000 2 6 0 0.000000 0.642531 0.000000 3 8 0 -0.435697 1.771669 0.000000 4 8 0 1.330170 0.369153 0.000000 5 1 0 1.778970 1.235954 0.000000 6 1 0 -1.524032 -0.539359 0.872394 7 7 0 -0.213476 -1.918373 -0.000000 8 1 0 0.396530 -1.999437 0.811071 9 1 0 0.396530 -1.999437 -0.811071 10 1 0 -1.524032 -0.539359 -0.872394 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9709489 3.9602088 2.9283866 Standard basis: 6-31G(d) (6D, 7F) There are 61 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 61 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.9014158898 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+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= 85 RedAO= T EigKep= 3.60D-03 NBF= 61 24 NBsUse= 85 1.00D-06 EigRej= -1.00D+00 NBFU= 61 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/480014/Gau-12152.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000128 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') 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') Keep R1 ints in memory in symmetry-blocked form, NReq=10164612. 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) = -284.420830470 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086263 -0.000000000 -0.000076986 2 6 -0.000019375 0.000000000 0.000051690 3 8 0.000049188 -0.000000000 0.000033410 4 8 -0.000011158 0.000000000 -0.000013965 5 1 0.000010491 -0.000000000 -0.000007842 6 1 0.000006006 0.000008073 -0.000001894 7 7 0.000033089 0.000000000 0.000040859 8 1 0.000006009 -0.000020683 -0.000011689 9 1 0.000006009 0.000020683 -0.000011689 10 1 0.000006006 -0.000008073 -0.000001894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086263 RMS 0.000028646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063967 RMS 0.000019740 Search for a local minimum. Step number 5 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.52D-07 DEPred=-6.61D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 4.50D-03 DXMaxT set to 3.47D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00430 0.00880 0.01008 0.02284 0.03560 Eigenvalues --- 0.04238 0.06136 0.10461 0.13867 0.15725 Eigenvalues --- 0.16000 0.17526 0.22780 0.25375 0.29908 Eigenvalues --- 0.30317 0.33998 0.34035 0.36125 0.44480 Eigenvalues --- 0.44762 0.52978 0.54375 1.01059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-4.88554359D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15973 -0.17786 0.01813 Iteration 1 RMS(Cart)= 0.00014792 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.76D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88907 0.00006 0.00004 0.00018 0.00022 2.88929 R2 2.07240 0.00001 0.00001 0.00003 0.00004 2.07244 R3 2.74690 -0.00005 -0.00017 -0.00006 -0.00023 2.74667 R4 2.07240 0.00001 0.00001 0.00003 0.00004 2.07244 R5 2.28710 0.00006 0.00002 0.00004 0.00006 2.28716 R6 2.56620 -0.00001 -0.00002 0.00001 -0.00001 2.56618 R7 1.84456 -0.00001 -0.00003 0.00002 -0.00000 1.84455 R8 1.92392 -0.00002 -0.00006 -0.00001 -0.00007 1.92385 R9 1.92392 -0.00002 -0.00006 -0.00001 -0.00007 1.92385 A1 1.85512 -0.00001 -0.00006 -0.00001 -0.00007 1.85505 A2 2.07662 0.00003 0.00011 0.00002 0.00013 2.07675 A3 1.85512 -0.00001 -0.00006 -0.00001 -0.00007 1.85505 A4 1.91128 -0.00001 0.00005 -0.00002 0.00003 1.91131 A5 1.83965 0.00000 -0.00012 0.00004 -0.00007 1.83958 A6 1.91128 -0.00001 0.00005 -0.00002 0.00003 1.91131 A7 2.17254 0.00001 0.00001 0.00004 0.00004 2.17258 A8 1.96889 -0.00002 -0.00005 -0.00003 -0.00008 1.96880 A9 2.14176 0.00001 0.00004 -0.00001 0.00004 2.14180 A10 1.84586 -0.00002 -0.00014 0.00006 -0.00009 1.84577 A11 1.91712 0.00001 0.00013 0.00006 0.00018 1.91730 A12 1.91712 0.00001 0.00013 0.00006 0.00018 1.91730 A13 1.84349 -0.00001 0.00014 -0.00006 0.00008 1.84357 D1 -0.97691 0.00000 0.00009 -0.00002 0.00007 -0.97683 D2 2.16469 0.00000 0.00009 -0.00002 0.00007 2.16476 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.97691 -0.00000 -0.00009 0.00002 -0.00007 0.97683 D6 -2.16469 -0.00000 -0.00009 0.00002 -0.00007 -2.16476 D7 1.01020 0.00000 0.00016 -0.00000 0.00016 1.01036 D8 -1.01020 -0.00000 -0.00016 0.00000 -0.00016 -1.01036 D9 -1.12679 0.00000 0.00012 0.00001 0.00013 -1.12667 D10 3.13598 -0.00000 -0.00020 0.00002 -0.00018 3.13580 D11 -3.13598 0.00000 0.00020 -0.00002 0.00018 -3.13580 D12 1.12679 -0.00000 -0.00012 -0.00001 -0.00013 1.12667 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000466 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-2.442166D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5288 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.0967 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4536 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0967 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2103 -DE/DX = 0.0001 ! ! R6 R(2,4) 1.358 -DE/DX = 0.0 ! ! R7 R(4,5) 0.9761 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0181 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0181 -DE/DX = 0.0 ! ! A1 A(2,1,6) 106.2907 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.9818 -DE/DX = 0.0 ! ! A3 A(2,1,10) 106.2907 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.5084 -DE/DX = 0.0 ! ! A5 A(6,1,10) 105.4042 -DE/DX = 0.0 ! ! A6 A(7,1,10) 109.5084 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.4774 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.8089 -DE/DX = 0.0 ! ! A9 A(3,2,4) 122.7138 -DE/DX = 0.0 ! ! A10 A(2,4,5) 105.7597 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.8426 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.8426 -DE/DX = 0.0 ! ! A13 A(8,7,9) 105.624 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.9726 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 124.0274 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) 0.0 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) 55.9726 -DE/DX = 0.0 ! ! D6 D(10,1,2,4) -124.0274 -DE/DX = 0.0 ! ! D7 D(2,1,7,8) 57.8805 -DE/DX = 0.0 ! ! D8 D(2,1,7,9) -57.8805 -DE/DX = 0.0 ! ! D9 D(6,1,7,8) -64.5606 -DE/DX = 0.0 ! ! D10 D(6,1,7,9) 179.6785 -DE/DX = 0.0 ! ! D11 D(10,1,7,8) -179.6785 -DE/DX = 0.0 ! ! D12 D(10,1,7,9) 64.5606 -DE/DX = 0.0 ! ! D13 D(1,2,4,5) 180.0 -DE/DX = 0.0 ! ! D14 D(3,2,4,5) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028583 -0.000000 0.017736 2 6 0 -0.000910 -0.000000 1.546313 3 8 0 1.009023 -0.000000 2.213260 4 8 0 -1.242960 0.000000 2.095314 5 1 0 -1.105658 0.000000 3.061706 6 1 0 0.554798 0.872394 -0.300502 7 7 0 -1.312690 0.000000 -0.663446 8 1 0 -1.856581 0.811071 -0.375591 9 1 0 -1.856581 -0.811071 -0.375591 10 1 0 0.554798 -0.872394 -0.300502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528828 0.000000 3 O 2.428364 1.210283 0.000000 4 O 2.406458 1.357972 2.255070 0.000000 5 H 3.228908 1.875336 2.278539 0.976098 0.000000 6 H 1.096667 2.116745 2.699332 3.119766 3.850017 7 N 1.453596 2.569786 3.696727 2.759641 3.730901 8 H 2.038166 2.791964 3.946096 2.672029 3.610642 9 H 2.038166 2.791964 3.946096 2.672029 3.610642 10 H 1.096667 2.116745 2.699332 3.119766 3.850017 6 7 8 9 10 6 H 0.000000 7 N 2.092919 0.000000 8 H 2.413327 1.018094 0.000000 9 H 2.941843 1.018094 1.622142 0.000000 10 H 1.744788 2.092919 2.941843 2.413327 0.000000 Stoichiometry C2H5NO2 Framework group CS[SG(C2HNO2),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.864236 -0.618584 0.000000 2 6 0 0.000000 0.642531 0.000000 3 8 0 -0.435697 1.771669 0.000000 4 8 0 1.330170 0.369153 0.000000 5 1 0 1.778970 1.235954 0.000000 6 1 0 -1.524032 -0.539359 0.872394 7 7 0 -0.213476 -1.918373 0.000000 8 1 0 0.396530 -1.999437 0.811071 9 1 0 0.396530 -1.999437 -0.811071 10 1 0 -1.524032 -0.539359 -0.872394 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9709489 3.9602088 2.9283866 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.20436 -19.14112 -14.32465 -10.32188 -10.22992 Alpha occ. eigenvalues -- -1.10963 -1.01826 -0.89354 -0.71527 -0.61742 Alpha occ. eigenvalues -- -0.51222 -0.49608 -0.48441 -0.44455 -0.42006 Alpha occ. eigenvalues -- -0.40111 -0.37977 -0.32065 -0.29948 -0.24017 Alpha virt. eigenvalues -- 0.00672 0.06060 0.09478 0.13187 0.13927 Alpha virt. eigenvalues -- 0.18926 0.21313 0.23313 0.30185 0.37928 Alpha virt. eigenvalues -- 0.53314 0.55926 0.57136 0.59407 0.62753 Alpha virt. eigenvalues -- 0.66828 0.71782 0.75563 0.78365 0.78639 Alpha virt. eigenvalues -- 0.81931 0.85495 0.89318 0.91255 0.91307 Alpha virt. eigenvalues -- 0.94193 0.94983 0.95395 1.03925 1.06456 Alpha virt. eigenvalues -- 1.08487 1.30621 1.35260 1.41430 1.43511 Alpha virt. eigenvalues -- 1.50298 1.56199 1.69156 1.69873 1.76986 Alpha virt. eigenvalues -- 1.77240 1.81045 1.88427 1.88729 1.97226 Alpha virt. eigenvalues -- 1.99364 2.06484 2.09857 2.18689 2.28607 Alpha virt. eigenvalues -- 2.32444 2.36722 2.48160 2.50356 2.59660 Alpha virt. eigenvalues -- 2.65146 2.71097 2.86018 2.97739 3.08719 Alpha virt. eigenvalues -- 3.71343 3.89060 4.08540 4.14977 4.49725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.107669 0.309605 -0.062884 -0.095281 0.011148 0.373446 2 C 0.309605 4.453785 0.536521 0.289532 -0.007727 -0.041769 3 O -0.062884 0.536521 8.046091 -0.083322 0.010807 0.002091 4 O -0.095281 0.289532 -0.083322 8.230152 0.217594 0.001610 5 H 0.011148 -0.007727 0.010807 0.217594 0.359661 -0.000294 6 H 0.373446 -0.041769 0.002091 0.001610 -0.000294 0.530303 7 N 0.314028 -0.043246 0.003035 -0.002235 -0.000626 -0.033705 8 H -0.044891 -0.002962 0.000074 0.004191 -0.000144 -0.004051 9 H -0.044891 -0.002962 0.000074 0.004191 -0.000144 0.005763 10 H 0.373446 -0.041769 0.002091 0.001610 -0.000294 -0.022880 7 8 9 10 1 C 0.314028 -0.044891 -0.044891 0.373446 2 C -0.043246 -0.002962 -0.002962 -0.041769 3 O 0.003035 0.000074 0.000074 0.002091 4 O -0.002235 0.004191 0.004191 0.001610 5 H -0.000626 -0.000144 -0.000144 -0.000294 6 H -0.033705 -0.004051 0.005763 -0.022880 7 N 6.843782 0.321503 0.321503 -0.033705 8 H 0.321503 0.446843 -0.033512 0.005763 9 H 0.321503 -0.033512 0.446843 -0.004051 10 H -0.033705 0.005763 -0.004051 0.530303 Mulliken charges: 1 1 C -0.241396 2 C 0.550991 3 O -0.454578 4 O -0.568040 5 H 0.410018 6 H 0.189484 7 N -0.690334 8 H 0.307185 9 H 0.307185 10 H 0.189484 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.137572 2 C 0.550991 3 O -0.454578 4 O -0.158022 7 N -0.075964 Electronic spatial extent (au): = 417.7772 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8539 Y= -0.4925 Z= -0.0000 Tot= 1.9182 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.0596 YY= -35.9614 ZZ= -26.8645 XY= 1.6310 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9023 YY= -5.9996 ZZ= 3.0974 XY= 1.6310 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.8403 YYY= 7.8584 ZZZ= 0.0000 XYY= 18.5551 XXY= 7.2954 XXZ= 0.0000 XZZ= 0.9409 YZZ= -1.3412 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -128.7240 YYYY= -366.6038 ZZZZ= -32.7052 XXXY= -1.6960 XXXZ= -0.0000 YYYX= -25.4708 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -70.7397 XXZZ= -27.7364 YYZZ= -52.0777 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -5.9137 N-N= 1.789014158898D+02 E-N=-1.024020467784D+03 KE= 2.819132813462D+02 Symmetry A' KE= 2.688836734167D+02 Symmetry A" KE= 1.302960792959D+01 B after Tr= 0.007005 0.000000 -0.010334 Rot= 0.999995 0.000000 0.003170 -0.000000 Ang= 0.36 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 O,2,B3,3,A2,1,D1,0 H,4,B4,2,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 N,1,B6,2,A5,3,D4,0 H,7,B7,1,A6,2,D5,0 H,7,B8,1,A7,2,D6,0 H,1,B9,2,A8,3,D7,0 Variables: B1=1.52882763 B2=1.2102828 B3=1.35797234 B4=0.97609757 B5=1.09666746 B6=1.45359565 B7=1.01809389 B8=1.01809389 B9=1.09666746 A1=124.47737789 A2=122.71375188 A3=105.75973709 A4=106.29067327 A5=118.98180233 A6=109.84261709 A7=109.84261709 A8=106.29067327 D1=180. D2=0. D3=-55.9725789 D4=180. D5=57.88046778 D6=-57.88046778 D7=55.9725789 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C2H5N1O2\JZHOU\19-Apr-2020\0 \\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C2H5O2N\\0,1\C,-0.0285 826579,0.,0.0177358797\C,-0.0009103926,0.,1.5463130552\O,1.0090233431, 0.,2.2132600535\O,-1.2429599573,0.,2.095313733\H,-1.1056583261,0.,3.06 17063678\H,0.5547976045,0.8723940765,-0.3005023225\N,-1.3126898003,0., -0.663446296\H,-1.85658116,0.8110712391,-0.3755907695\H,-1.85658116,-0 .8110712391,-0.3755907695\H,0.5547976045,-0.8723940765,-0.3005023225\\ Version=ES64L-G16RevC.01\State=1-A'\HF=-284.4208305\RMSD=3.212e-09\RMS F=2.865e-05\Dipole=-0.7064839,0.,0.2653151\Quadrupole=-1.2156809,2.302 8176,-1.0871367,0.,-3.5237663,0.\PG=CS [SG(C2H1N1O2),X(H4)]\\@ The archive entry for this job was punched. UPON JULIA'S CLOTHES WHENAS IN SILKS MY JULIA GOES, THEN, THEN, METHINKS, HOW SWEETLY FLOWS THAT LIQUEFACTION OF HER CLOTHES. NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648 Job cpu time: 0 days 0 hours 1 minutes 26.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 25.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Apr 19 15:46:22 2020. 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-13362/480014/Gau-12152.chk" ------- C2H5O2N ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0285826579,0.,0.0177358797 C,0,-0.0009103926,0.,1.5463130552 O,0,1.0090233431,0.,2.2132600535 O,0,-1.2429599573,0.,2.095313733 H,0,-1.1056583261,0.,3.0617063678 H,0,0.5547976045,0.8723940765,-0.3005023225 N,0,-1.3126898003,0.,-0.663446296 H,0,-1.85658116,0.8110712391,-0.3755907695 H,0,-1.85658116,-0.8110712391,-0.3755907695 H,0,0.5547976045,-0.8723940765,-0.3005023225 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5288 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0967 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4536 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0967 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2103 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.358 calculate D2E/DX2 analytically ! ! R7 R(4,5) 0.9761 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0181 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0181 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 106.2907 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.9818 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 106.2907 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 109.5084 calculate D2E/DX2 analytically ! ! A5 A(6,1,10) 105.4042 calculate D2E/DX2 analytically ! ! A6 A(7,1,10) 109.5084 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 124.4774 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 112.8089 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 122.7138 calculate D2E/DX2 analytically ! ! A10 A(2,4,5) 105.7597 calculate D2E/DX2 analytically ! ! A11 A(1,7,8) 109.8426 calculate D2E/DX2 analytically ! ! A12 A(1,7,9) 109.8426 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 105.624 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -55.9726 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) 124.0274 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,3) 55.9726 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,4) -124.0274 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,8) 57.8805 calculate D2E/DX2 analytically ! ! D8 D(2,1,7,9) -57.8805 calculate D2E/DX2 analytically ! ! D9 D(6,1,7,8) -64.5606 calculate D2E/DX2 analytically ! ! D10 D(6,1,7,9) 179.6785 calculate D2E/DX2 analytically ! ! D11 D(10,1,7,8) -179.6785 calculate D2E/DX2 analytically ! ! D12 D(10,1,7,9) 64.5606 calculate D2E/DX2 analytically ! ! D13 D(1,2,4,5) 180.0 calculate D2E/DX2 analytically ! ! D14 D(3,2,4,5) 0.0 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 -0.028583 -0.000000 0.017736 2 6 0 -0.000910 -0.000000 1.546313 3 8 0 1.009023 -0.000000 2.213260 4 8 0 -1.242960 0.000000 2.095314 5 1 0 -1.105658 0.000000 3.061706 6 1 0 0.554798 0.872394 -0.300502 7 7 0 -1.312690 0.000000 -0.663446 8 1 0 -1.856581 0.811071 -0.375591 9 1 0 -1.856581 -0.811071 -0.375591 10 1 0 0.554798 -0.872394 -0.300502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528828 0.000000 3 O 2.428364 1.210283 0.000000 4 O 2.406458 1.357972 2.255070 0.000000 5 H 3.228908 1.875336 2.278539 0.976098 0.000000 6 H 1.096667 2.116745 2.699332 3.119766 3.850017 7 N 1.453596 2.569786 3.696727 2.759641 3.730901 8 H 2.038166 2.791964 3.946096 2.672029 3.610642 9 H 2.038166 2.791964 3.946096 2.672029 3.610642 10 H 1.096667 2.116745 2.699332 3.119766 3.850017 6 7 8 9 10 6 H 0.000000 7 N 2.092919 0.000000 8 H 2.413327 1.018094 0.000000 9 H 2.941843 1.018094 1.622142 0.000000 10 H 1.744788 2.092919 2.941843 2.413327 0.000000 Stoichiometry C2H5NO2 Framework group CS[SG(C2HNO2),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.864236 -0.618584 0.000000 2 6 0 0.000000 0.642531 0.000000 3 8 0 -0.435697 1.771669 0.000000 4 8 0 1.330170 0.369153 -0.000000 5 1 0 1.778970 1.235954 -0.000000 6 1 0 -1.524032 -0.539359 0.872394 7 7 0 -0.213476 -1.918373 -0.000000 8 1 0 0.396530 -1.999437 0.811071 9 1 0 0.396530 -1.999437 -0.811071 10 1 0 -1.524032 -0.539359 -0.872394 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9709489 3.9602088 2.9283866 Standard basis: 6-31G(d) (6D, 7F) There are 61 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 61 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.9014158898 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+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= 85 RedAO= T EigKep= 3.60D-03 NBF= 61 24 NBsUse= 85 1.00D-06 EigRej= -1.00D+00 NBFU= 61 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/480014/Gau-12152.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') 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') Keep R1 ints in memory in symmetry-blocked form, NReq=10164612. 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) = -284.420830470 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0089 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 85 NBasis= 85 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 85 NOA= 20 NOB= 20 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=10168874. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 4.81D-15 3.70D-09 XBig12= 2.43D+01 2.32D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.81D-15 3.70D-09 XBig12= 3.69D+00 6.81D-01. 27 vectors produced by pass 2 Test12= 4.81D-15 3.70D-09 XBig12= 5.23D-02 5.91D-02. 27 vectors produced by pass 3 Test12= 4.81D-15 3.70D-09 XBig12= 1.48D-04 2.60D-03. 27 vectors produced by pass 4 Test12= 4.81D-15 3.70D-09 XBig12= 2.39D-07 1.01D-04. 17 vectors produced by pass 5 Test12= 4.81D-15 3.70D-09 XBig12= 1.89D-10 1.93D-06. 3 vectors produced by pass 6 Test12= 4.81D-15 3.70D-09 XBig12= 1.16D-13 6.42D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 155 with 27 vectors. Isotropic polarizability for W= 0.000000 32.77 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.20436 -19.14112 -14.32465 -10.32188 -10.22992 Alpha occ. eigenvalues -- -1.10963 -1.01826 -0.89354 -0.71527 -0.61742 Alpha occ. eigenvalues -- -0.51222 -0.49608 -0.48441 -0.44455 -0.42006 Alpha occ. eigenvalues -- -0.40111 -0.37977 -0.32065 -0.29948 -0.24017 Alpha virt. eigenvalues -- 0.00672 0.06060 0.09478 0.13187 0.13927 Alpha virt. eigenvalues -- 0.18926 0.21313 0.23313 0.30185 0.37928 Alpha virt. eigenvalues -- 0.53314 0.55926 0.57136 0.59407 0.62753 Alpha virt. eigenvalues -- 0.66828 0.71782 0.75563 0.78365 0.78639 Alpha virt. eigenvalues -- 0.81931 0.85495 0.89318 0.91255 0.91307 Alpha virt. eigenvalues -- 0.94193 0.94983 0.95395 1.03925 1.06456 Alpha virt. eigenvalues -- 1.08487 1.30621 1.35260 1.41430 1.43511 Alpha virt. eigenvalues -- 1.50298 1.56199 1.69156 1.69873 1.76986 Alpha virt. eigenvalues -- 1.77240 1.81045 1.88427 1.88729 1.97226 Alpha virt. eigenvalues -- 1.99364 2.06484 2.09857 2.18689 2.28607 Alpha virt. eigenvalues -- 2.32444 2.36722 2.48160 2.50356 2.59660 Alpha virt. eigenvalues -- 2.65146 2.71097 2.86018 2.97739 3.08719 Alpha virt. eigenvalues -- 3.71343 3.89060 4.08540 4.14977 4.49725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.107669 0.309605 -0.062884 -0.095281 0.011148 0.373446 2 C 0.309605 4.453785 0.536521 0.289532 -0.007727 -0.041769 3 O -0.062884 0.536521 8.046090 -0.083322 0.010807 0.002091 4 O -0.095281 0.289532 -0.083322 8.230152 0.217594 0.001610 5 H 0.011148 -0.007727 0.010807 0.217594 0.359661 -0.000294 6 H 0.373446 -0.041769 0.002091 0.001610 -0.000294 0.530303 7 N 0.314028 -0.043246 0.003035 -0.002235 -0.000626 -0.033705 8 H -0.044891 -0.002962 0.000074 0.004191 -0.000144 -0.004051 9 H -0.044891 -0.002962 0.000074 0.004191 -0.000144 0.005763 10 H 0.373446 -0.041769 0.002091 0.001610 -0.000294 -0.022880 7 8 9 10 1 C 0.314028 -0.044891 -0.044891 0.373446 2 C -0.043246 -0.002962 -0.002962 -0.041769 3 O 0.003035 0.000074 0.000074 0.002091 4 O -0.002235 0.004191 0.004191 0.001610 5 H -0.000626 -0.000144 -0.000144 -0.000294 6 H -0.033705 -0.004051 0.005763 -0.022880 7 N 6.843781 0.321503 0.321503 -0.033705 8 H 0.321503 0.446843 -0.033512 0.005763 9 H 0.321503 -0.033512 0.446843 -0.004051 10 H -0.033705 0.005763 -0.004051 0.530303 Mulliken charges: 1 1 C -0.241396 2 C 0.550991 3 O -0.454578 4 O -0.568040 5 H 0.410018 6 H 0.189484 7 N -0.690334 8 H 0.307185 9 H 0.307185 10 H 0.189484 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.137572 2 C 0.550991 3 O -0.454578 4 O -0.158022 7 N -0.075964 APT charges: 1 1 C 0.279890 2 C 1.007032 3 O -0.726603 4 O -0.676346 5 H 0.281476 6 H -0.003246 7 N -0.458033 8 H 0.149538 9 H 0.149538 10 H -0.003246 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.273398 2 C 1.007032 3 O -0.726603 4 O -0.394870 7 N -0.158957 Electronic spatial extent (au): = 417.7772 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8539 Y= -0.4925 Z= -0.0000 Tot= 1.9182 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.0596 YY= -35.9615 ZZ= -26.8645 XY= 1.6310 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9023 YY= -5.9996 ZZ= 3.0974 XY= 1.6310 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.8403 YYY= 7.8584 ZZZ= 0.0000 XYY= 18.5551 XXY= 7.2954 XXZ= -0.0000 XZZ= 0.9409 YZZ= -1.3412 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -128.7241 YYYY= -366.6038 ZZZZ= -32.7052 XXXY= -1.6960 XXXZ= 0.0000 YYYX= -25.4708 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -70.7397 XXZZ= -27.7364 YYZZ= -52.0777 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -5.9137 N-N= 1.789014158898D+02 E-N=-1.024020465493D+03 KE= 2.819132803640D+02 Symmetry A' KE= 2.688836726948D+02 Symmetry A" KE= 1.302960766927D+01 Exact polarizability: 35.315 -1.507 37.847 0.000 -0.000 25.153 Approx polarizability: 49.627 -7.611 53.651 -0.000 0.000 35.567 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.2971 -3.6957 -0.0010 0.0001 0.0008 2.6744 Low frequencies --- 35.5880 264.1944 275.7853 Diagonal vibrational polarizability: 11.5338334 11.4090672 27.5138597 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 -- 35.5785 264.1944 275.7853 Red. masses -- 2.1750 4.4890 1.1696 Frc consts -- 0.0016 0.1846 0.0524 IR Inten -- 0.0191 2.6329 50.7641 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.17 0.10 -0.01 0.00 0.00 0.00 -0.06 2 6 0.00 0.00 -0.01 0.13 -0.01 0.00 0.00 0.00 -0.04 3 8 -0.00 -0.00 0.16 -0.09 -0.09 -0.00 -0.00 -0.00 0.04 4 8 0.00 0.00 -0.13 0.18 0.27 0.00 0.00 0.00 0.01 5 1 -0.00 0.00 -0.05 -0.02 0.38 -0.00 0.00 0.00 0.13 6 1 -0.28 0.08 -0.40 0.10 0.13 -0.01 -0.05 0.08 -0.10 7 7 -0.00 -0.00 0.13 -0.27 -0.18 -0.00 -0.00 -0.00 0.08 8 1 -0.29 0.05 0.35 -0.32 -0.42 0.01 0.52 0.34 -0.28 9 1 0.29 -0.05 0.35 -0.32 -0.42 -0.01 -0.52 -0.34 -0.28 10 1 0.28 -0.08 -0.40 0.10 0.13 0.01 0.05 -0.08 -0.10 4 5 6 A' A" A' Frequencies -- 496.9433 518.7721 594.9247 Red. masses -- 6.2862 1.6721 3.5499 Frc consts -- 0.9146 0.2651 0.7403 IR Inten -- 13.7462 25.6946 53.7562 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.21 0.00 0.00 0.00 0.03 0.25 0.09 -0.00 2 6 -0.12 0.15 0.00 0.00 -0.00 0.23 0.03 0.18 -0.00 3 8 0.24 0.32 -0.00 -0.00 -0.00 -0.08 -0.21 0.10 0.00 4 8 -0.18 0.10 -0.00 0.00 -0.00 -0.02 -0.04 -0.19 -0.00 5 1 -0.18 0.10 -0.00 0.00 -0.00 -0.62 0.50 -0.47 0.00 6 1 0.01 -0.33 -0.00 -0.40 -0.12 -0.27 0.23 0.11 -0.02 7 7 0.02 -0.32 -0.00 -0.00 0.00 -0.02 -0.01 -0.07 -0.00 8 1 -0.00 -0.42 0.01 0.14 -0.01 -0.12 -0.07 -0.31 0.01 9 1 -0.00 -0.42 -0.01 -0.14 0.01 -0.12 -0.07 -0.31 -0.01 10 1 0.01 -0.33 0.00 0.40 0.12 -0.27 0.23 0.11 0.02 7 8 9 A" A' A" Frequencies -- 702.6703 812.7001 918.7183 Red. masses -- 1.3341 3.4096 1.6288 Frc consts -- 0.3881 1.3268 0.8100 IR Inten -- 117.6064 52.6417 3.7450 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.05 -0.24 -0.12 0.00 0.00 0.00 -0.15 2 6 0.00 0.00 0.10 0.03 0.14 -0.00 0.00 -0.00 0.18 3 8 0.00 0.00 -0.06 -0.11 0.11 0.00 0.00 -0.00 -0.04 4 8 0.00 0.00 -0.10 0.24 -0.03 0.00 -0.00 0.00 -0.03 5 1 -0.00 0.00 0.94 0.52 -0.18 -0.00 -0.00 -0.00 0.01 6 1 -0.17 -0.04 -0.08 -0.21 -0.18 0.03 0.43 -0.23 0.21 7 7 -0.00 -0.00 -0.01 -0.00 -0.12 -0.00 -0.00 -0.00 0.01 8 1 0.02 -0.06 -0.03 0.17 0.39 -0.06 -0.10 0.41 0.12 9 1 -0.02 0.06 -0.03 0.17 0.39 0.06 0.10 -0.41 0.12 10 1 0.17 0.04 -0.08 -0.21 -0.18 -0.03 -0.43 0.23 0.21 10 11 12 A' A' A' Frequencies -- 933.5113 1148.8464 1189.7774 Red. masses -- 1.7595 2.7991 2.5077 Frc consts -- 0.9034 2.1766 2.0915 IR Inten -- 200.0496 34.2111 212.4871 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.12 -0.00 -0.18 0.25 0.00 -0.12 -0.02 -0.00 2 6 -0.02 0.02 0.00 -0.01 -0.01 0.00 0.21 0.05 0.00 3 8 -0.01 0.03 -0.00 -0.02 -0.01 -0.00 0.03 -0.09 -0.00 4 8 0.07 -0.01 -0.00 0.05 -0.03 -0.00 -0.18 0.11 -0.00 5 1 0.05 -0.00 0.00 -0.27 0.14 -0.00 0.81 -0.43 -0.00 6 1 -0.07 -0.23 -0.00 -0.17 0.31 0.00 -0.06 0.05 0.04 7 7 0.04 0.18 0.00 0.18 -0.14 -0.00 0.05 0.00 0.00 8 1 -0.29 -0.56 0.13 0.01 -0.50 0.08 -0.04 -0.11 0.04 9 1 -0.29 -0.56 -0.13 0.01 -0.50 -0.08 -0.04 -0.11 -0.04 10 1 -0.07 -0.23 0.00 -0.17 0.31 -0.00 -0.06 0.05 -0.04 13 14 15 A" A' A' Frequencies -- 1200.4762 1371.3363 1372.7755 Red. masses -- 1.2405 2.0847 1.4435 Frc consts -- 1.0533 2.3099 1.6028 IR Inten -- 1.0299 43.1548 16.1061 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 -0.04 0.01 0.00 -0.03 -0.17 -0.00 2 6 -0.00 0.00 0.10 0.27 0.08 0.00 0.06 0.01 -0.00 3 8 -0.00 0.00 -0.02 -0.06 0.02 -0.00 -0.02 0.04 0.00 4 8 0.00 -0.00 -0.01 -0.06 -0.07 0.00 -0.01 -0.03 0.00 5 1 -0.00 0.00 -0.03 -0.72 0.31 -0.00 -0.24 0.10 0.00 6 1 0.22 0.52 0.03 0.01 -0.37 0.06 0.13 0.65 0.05 7 7 0.00 -0.00 0.04 -0.02 0.01 -0.00 0.03 0.02 0.00 8 1 0.11 -0.39 -0.09 0.01 0.04 -0.01 -0.06 0.03 0.05 9 1 -0.11 0.39 -0.09 0.01 0.04 0.01 -0.06 0.03 -0.05 10 1 -0.22 -0.52 0.03 0.01 -0.37 -0.06 0.13 0.65 -0.05 16 17 18 A" A' A' Frequencies -- 1402.0316 1483.4780 1712.8563 Red. masses -- 1.1868 1.0855 1.0871 Frc consts -- 1.3745 1.4075 1.8791 IR Inten -- 0.1658 2.1890 27.4241 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.08 -0.07 0.03 0.00 -0.02 -0.02 0.00 2 6 -0.00 -0.00 0.02 -0.03 -0.01 0.00 0.01 0.00 -0.00 3 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 8 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 5 1 0.00 -0.00 -0.00 0.04 -0.01 0.00 -0.01 0.00 0.00 6 1 -0.08 0.52 -0.02 0.54 -0.09 0.45 -0.01 0.06 -0.00 7 7 0.00 0.00 -0.09 -0.00 0.00 -0.00 -0.06 0.05 -0.00 8 1 -0.17 0.43 0.08 0.00 -0.02 -0.00 0.50 -0.27 -0.41 9 1 0.17 -0.43 0.08 0.00 -0.02 0.00 0.50 -0.27 0.41 10 1 0.08 -0.52 -0.02 0.54 -0.09 -0.45 -0.01 0.06 0.00 19 20 21 A' A' A" Frequencies -- 1847.7926 3065.5118 3102.0657 Red. masses -- 10.0390 1.0613 1.1031 Frc consts -- 20.1951 5.8760 6.2539 IR Inten -- 255.9456 16.0826 8.4605 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.07 0.00 0.07 -0.01 -0.00 -0.00 0.00 -0.09 2 6 -0.21 0.69 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 8 0.15 -0.43 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.03 -0.06 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 5 1 -0.43 0.20 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 1 0.01 0.12 0.01 -0.41 0.04 0.57 -0.43 0.04 0.56 7 7 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 1 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.01 -0.01 -0.01 9 1 -0.01 -0.01 -0.00 0.01 0.00 -0.01 0.01 0.01 -0.01 10 1 0.01 0.12 -0.01 -0.41 0.04 -0.57 0.43 -0.04 0.56 22 23 24 A' A" A' Frequencies -- 3484.1857 3564.2474 3681.8991 Red. masses -- 1.0501 1.0921 1.0640 Frc consts -- 7.5109 8.1745 8.4983 IR Inten -- 0.1113 0.6395 46.9759 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 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.05 0.00 5 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.48 0.87 0.00 6 1 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.00 -0.00 0.00 7 7 -0.06 0.01 0.00 -0.00 0.00 -0.08 -0.00 0.00 0.00 8 1 0.39 -0.07 0.58 0.42 -0.06 0.56 0.00 -0.00 0.00 9 1 0.39 -0.07 -0.58 -0.42 0.06 0.56 0.00 -0.00 -0.00 10 1 0.01 0.00 0.01 0.01 -0.00 0.01 -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 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 75.03203 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 180.999945 455.718699 616.291996 X 0.129899 0.991527 0.000000 Y 0.991527 -0.129899 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.47853 0.19006 0.14054 Rotational constants (GHZ): 9.97095 3.96021 2.92839 Zero-point vibrational energy 210429.6 (Joules/Mol) 50.29388 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 51.19 380.12 396.79 714.99 746.40 (Kelvin) 855.96 1010.99 1169.29 1321.83 1343.11 1652.93 1711.82 1727.22 1973.05 1975.12 2017.21 2134.39 2464.42 2658.56 4410.59 4463.18 5012.97 5128.16 5297.43 Zero-point correction= 0.080148 (Hartree/Particle) Thermal correction to Energy= 0.085736 Thermal correction to Enthalpy= 0.086680 Thermal correction to Gibbs Free Energy= 0.050721 Sum of electronic and zero-point Energies= -284.340682 Sum of electronic and thermal Energies= -284.335095 Sum of electronic and thermal Enthalpies= -284.334151 Sum of electronic and thermal Free Energies= -284.370110 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 53.800 18.424 75.683 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.862 Rotational 0.889 2.981 25.433 Vibrational 52.023 12.462 11.387 Vibration 1 0.594 1.982 5.491 Vibration 2 0.671 1.739 1.634 Vibration 3 0.677 1.718 1.560 Vibration 4 0.852 1.257 0.666 Vibration 5 0.874 1.208 0.613 Vibration 6 0.953 1.043 0.458 Q Log10(Q) Ln(Q) Total Bot 0.467886D-23 -23.329860 -53.718987 Total V=0 0.343407D+14 13.535809 31.167353 Vib (Bot) 0.226929D-35 -35.644110 -82.073597 Vib (Bot) 1 0.581728D+01 0.764720 1.760833 Vib (Bot) 2 0.733657D+00 -0.134507 -0.309713 Vib (Bot) 3 0.698683D+00 -0.155720 -0.358558 Vib (Bot) 4 0.331624D+00 -0.479354 -1.103754 Vib (Bot) 5 0.311496D+00 -0.506548 -1.166370 Vib (Bot) 6 0.252298D+00 -0.598086 -1.377144 Vib (V=0) 0.166555D+02 1.221559 2.812743 Vib (V=0) 1 0.633873D+01 0.802002 1.846679 Vib (V=0) 2 0.138784D+01 0.142338 0.327746 Vib (V=0) 3 0.135916D+01 0.133271 0.306868 Vib (V=0) 4 0.109998D+01 0.041384 0.095291 Vib (V=0) 5 0.108909D+01 0.037065 0.085344 Vib (V=0) 6 0.106005D+01 0.025326 0.058315 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.255461D+08 7.407324 17.055994 Rotational 0.807098D+05 4.906927 11.298616 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086271 0.000000000 -0.000076973 2 6 -0.000019355 0.000000000 0.000051724 3 8 0.000049158 0.000000000 0.000033383 4 8 -0.000011147 0.000000000 -0.000013984 5 1 0.000010491 0.000000000 -0.000007835 6 1 0.000006008 0.000008075 -0.000001898 7 7 0.000033088 -0.000000000 0.000040860 8 1 0.000006010 -0.000020685 -0.000011690 9 1 0.000006010 0.000020685 -0.000011690 10 1 0.000006008 -0.000008075 -0.000001898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086271 RMS 0.000028644 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063962 RMS 0.000019737 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 --- 0.00032 0.00284 0.02351 0.03385 0.03832 Eigenvalues --- 0.05095 0.05227 0.09580 0.12900 0.15235 Eigenvalues --- 0.15588 0.18531 0.19526 0.23078 0.24434 Eigenvalues --- 0.33467 0.33703 0.33868 0.38304 0.39758 Eigenvalues --- 0.44448 0.44560 0.49447 0.89379 Angle between quadratic step and forces= 46.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014176 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.83D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88907 0.00006 0.00000 0.00028 0.00028 2.88935 R2 2.07240 0.00001 0.00000 0.00004 0.00004 2.07244 R3 2.74690 -0.00005 0.00000 -0.00024 -0.00024 2.74665 R4 2.07240 0.00001 0.00000 0.00004 0.00004 2.07244 R5 2.28710 0.00006 0.00000 0.00005 0.00005 2.28716 R6 2.56620 -0.00001 0.00000 -0.00002 -0.00002 2.56617 R7 1.84456 -0.00001 0.00000 -0.00000 -0.00000 1.84455 R8 1.92392 -0.00002 0.00000 -0.00006 -0.00006 1.92385 R9 1.92392 -0.00002 0.00000 -0.00006 -0.00006 1.92385 A1 1.85512 -0.00001 0.00000 -0.00009 -0.00009 1.85503 A2 2.07662 0.00003 0.00000 0.00012 0.00012 2.07674 A3 1.85512 -0.00001 0.00000 -0.00009 -0.00009 1.85503 A4 1.91128 -0.00001 0.00000 0.00004 0.00004 1.91132 A5 1.83965 0.00000 0.00000 -0.00003 -0.00003 1.83962 A6 1.91128 -0.00001 0.00000 0.00004 0.00004 1.91132 A7 2.17254 0.00001 0.00000 0.00006 0.00006 2.17260 A8 1.96889 -0.00002 0.00000 -0.00011 -0.00011 1.96878 A9 2.14176 0.00001 0.00000 0.00004 0.00004 2.14180 A10 1.84586 -0.00002 0.00000 -0.00009 -0.00009 1.84577 A11 1.91712 0.00001 0.00000 0.00019 0.00019 1.91730 A12 1.91712 0.00001 0.00000 0.00019 0.00019 1.91730 A13 1.84349 -0.00001 0.00000 0.00006 0.00006 1.84355 D1 -0.97691 0.00000 0.00000 0.00006 0.00006 -0.97685 D2 2.16469 0.00000 0.00000 0.00006 0.00006 2.16474 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.97691 -0.00000 0.00000 -0.00006 -0.00006 0.97685 D6 -2.16469 -0.00000 0.00000 -0.00006 -0.00006 -2.16474 D7 1.01020 0.00000 0.00000 0.00015 0.00015 1.01035 D8 -1.01020 -0.00000 0.00000 -0.00015 -0.00015 -1.01035 D9 -1.12679 0.00000 0.00000 0.00015 0.00015 -1.12665 D10 3.13598 -0.00000 0.00000 -0.00015 -0.00015 3.13584 D11 -3.13598 0.00000 0.00000 0.00015 0.00015 -3.13584 D12 1.12679 -0.00000 0.00000 -0.00015 -0.00015 1.12665 D13 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000436 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-2.690790D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5288 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.0967 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4536 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0967 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2103 -DE/DX = 0.0001 ! ! R6 R(2,4) 1.358 -DE/DX = 0.0 ! ! R7 R(4,5) 0.9761 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0181 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0181 -DE/DX = 0.0 ! ! A1 A(2,1,6) 106.2907 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.9818 -DE/DX = 0.0 ! ! A3 A(2,1,10) 106.2907 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.5084 -DE/DX = 0.0 ! ! A5 A(6,1,10) 105.4042 -DE/DX = 0.0 ! ! A6 A(7,1,10) 109.5084 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.4774 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.8089 -DE/DX = 0.0 ! ! A9 A(3,2,4) 122.7138 -DE/DX = 0.0 ! ! A10 A(2,4,5) 105.7597 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.8426 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.8426 -DE/DX = 0.0 ! ! A13 A(8,7,9) 105.624 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.9726 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 124.0274 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) 0.0 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) 55.9726 -DE/DX = 0.0 ! ! D6 D(10,1,2,4) -124.0274 -DE/DX = 0.0 ! ! D7 D(2,1,7,8) 57.8805 -DE/DX = 0.0 ! ! D8 D(2,1,7,9) -57.8805 -DE/DX = 0.0 ! ! D9 D(6,1,7,8) -64.5606 -DE/DX = 0.0 ! ! D10 D(6,1,7,9) 179.6785 -DE/DX = 0.0 ! ! D11 D(10,1,7,8) -179.6785 -DE/DX = 0.0 ! ! D12 D(10,1,7,9) 64.5606 -DE/DX = 0.0 ! ! D13 D(1,2,4,5) 180.0 -DE/DX = 0.0 ! ! D14 D(3,2,4,5) 0.0 -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 0.754660D+00 0.191815D+01 0.639827D+01 x -0.706484D+00 -0.179570D+01 -0.598982D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.265315D+00 0.674364D+00 0.224944D+01 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 0.327716D+02 0.485626D+01 0.540332D+01 aniso 0.119253D+02 0.176715D+01 0.196622D+01 xx 0.375908D+02 0.557038D+01 0.619788D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.251531D+02 0.372731D+01 0.414719D+01 zx 0.168904D+01 0.250291D+00 0.278486D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.355710D+02 0.527108D+01 0.586487D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.01238692 -0.00000000 0.06234846 6 2.73496154 -0.00000000 1.02893369 8 4.58581965 -0.00000000 -0.31463040 8 2.88101318 -0.00000000 3.59096995 1 4.68186737 -0.00000000 3.99011278 1 -0.16302497 1.64858588 -1.18113124 7 -2.04580693 0.00000000 1.88149246 1 -1.89790950 1.53270251 3.03492744 1 -1.89790950 -1.53270251 3.03492744 1 -0.16302497 -1.64858588 -1.18113124 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.754660D+00 0.191815D+01 0.639827D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.754660D+00 0.191815D+01 0.639827D+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 0.327716D+02 0.485626D+01 0.540332D+01 aniso 0.119253D+02 0.176715D+01 0.196622D+01 xx 0.369325D+02 0.547283D+01 0.608935D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.251531D+02 0.372731D+01 0.414719D+01 zx -0.193626D+01 -0.286924D+00 -0.319246D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.362293D+02 0.536863D+01 0.597341D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\C2H5N1O2\JZHOU\19-Apr-2020\0 \\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq \\C2H5O2N\\0,1\C,-0.0285826579,0.,0.0177358797\C,-0.0009103926,0.,1.54 63130552\O,1.0090233431,0.,2.2132600535\O,-1.2429599573,0.,2.095313733 \H,-1.1056583261,0.,3.0617063678\H,0.5547976045,0.8723940765,-0.300502 3225\N,-1.3126898003,0.,-0.663446296\H,-1.85658116,0.8110712391,-0.375 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There was a great rattling of the words for the fewness of ideas. -- Charles Baxter in Gryphon Job cpu time: 0 days 0 hours 1 minutes 51.6 seconds. Elapsed time: 0 days 0 hours 1 minutes 51.6 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Apr 19 15:48:14 2020.