Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/485846/Gau-16228.inp" -scrdir="/scratch/webmo-13362/485846/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 16230. 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 16-Jun-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; ---- CH5N ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 Variables: B1 1.52 B2 1.07 B3 1.07 B4 1.09 B5 1.09 B6 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 D1 120. D2 180. D3 -60. D4 60. 5 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.52 estimate D2E/DX2 ! ! R2 R(1,5) 1.09 estimate D2E/DX2 ! ! R3 R(1,6) 1.09 estimate D2E/DX2 ! ! R4 R(1,7) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.07 estimate D2E/DX2 ! ! R6 R(2,4) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(5,1,6) 109.4712 estimate D2E/DX2 ! ! A5 A(5,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(6,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(5,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(6,1,2,4) 60.0 estimate D2E/DX2 ! ! D5 D(7,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(7,1,2,4) 180.0 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= 31 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 7 0 0.000000 0.000000 1.520000 3 1 0 1.008806 0.000000 1.876667 4 1 0 -0.504403 0.873651 1.876667 5 1 0 -1.027662 -0.000000 -0.363333 6 1 0 0.513831 0.889981 -0.363333 7 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.520000 0.000000 3 H 2.130626 1.070000 0.000000 4 H 2.130626 1.070000 1.747303 0.000000 5 H 1.090000 2.145468 3.027342 2.460623 0.000000 6 H 1.090000 2.145468 2.460623 2.460623 1.779963 7 H 1.090000 2.145468 2.460623 3.027342 1.779963 6 7 6 H 0.000000 7 H 1.779963 0.000000 Stoichiometry CH5N Framework group CS[SG(CHN),X(H4)] Deg. of freedom 9 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 0.056045 0.739074 -0.000000 2 7 0 0.056045 -0.780926 -0.000000 3 1 0 -0.448358 -1.137593 0.873651 4 1 0 -0.448358 -1.137593 -0.873651 5 1 0 0.569876 1.102407 -0.889981 6 1 0 -0.971617 1.102407 0.000000 7 1 0 0.569876 1.102407 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 98.2112956 21.5793937 20.5909870 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 40 basis functions, 76 primitive gaussians, 40 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.8491275837 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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= 40 RedAO= T EigKep= 1.01D-02 NBF= 28 12 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 28 12 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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') 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1203881. 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) = -95.8461343472 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0119 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.31547 -10.20009 -0.84275 -0.65167 -0.47069 Alpha occ. eigenvalues -- -0.42100 -0.39251 -0.37006 -0.22121 Alpha virt. eigenvalues -- 0.07299 0.13640 0.14466 0.17852 0.18253 Alpha virt. eigenvalues -- 0.21223 0.54387 0.55809 0.58091 0.72486 Alpha virt. eigenvalues -- 0.77230 0.78416 0.85400 0.88507 0.90353 Alpha virt. eigenvalues -- 0.93823 0.95740 1.05343 1.36774 1.53654 Alpha virt. eigenvalues -- 1.53906 1.91072 1.98283 2.04317 2.17898 Alpha virt. eigenvalues -- 2.29606 2.30460 2.36279 2.63697 3.72627 Alpha virt. eigenvalues -- 4.24717 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928231 0.304108 -0.037026 -0.037026 0.384531 0.376019 2 N 0.304108 6.918660 0.302877 0.302877 -0.033825 -0.047376 3 H -0.037026 0.302877 0.478408 -0.028346 0.004870 -0.004065 4 H -0.037026 0.302877 -0.028346 0.478408 -0.002572 -0.004065 5 H 0.384531 -0.033825 0.004870 -0.002572 0.556958 -0.040148 6 H 0.376019 -0.047376 -0.004065 -0.004065 -0.040148 0.628548 7 H 0.384531 -0.033825 -0.002572 0.004870 -0.026771 -0.040148 7 1 C 0.384531 2 N -0.033825 3 H -0.002572 4 H 0.004870 5 H -0.026771 6 H -0.040148 7 H 0.556958 Mulliken charges: 1 1 C -0.303367 2 N -0.713495 3 H 0.285854 4 H 0.285854 5 H 0.156958 6 H 0.131238 7 H 0.156958 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.141787 2 N -0.141787 Electronic spatial extent (au): = 98.2035 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4067 Y= 0.4945 Z= 0.0000 Tot= 1.4911 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.8128 YY= -14.1015 ZZ= -12.2599 XY= 2.2655 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0881 YY= -0.3767 ZZ= 1.4648 XY= 2.2655 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4389 YYY= -1.9494 ZZZ= -0.0000 XYY= -2.3007 XXY= 0.3581 XXZ= 0.0000 XZZ= -0.5681 YZZ= -1.9386 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.4402 YYYY= -78.3706 ZZZZ= -23.4120 XXXY= -1.3107 XXXZ= -0.0000 YYYX= 1.5143 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -17.1734 XXZZ= -7.5269 YYZZ= -14.6052 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.2399 N-N= 4.084912758372D+01 E-N=-3.041038611113D+02 KE= 9.471709559941D+01 Symmetry A' KE= 9.018255366775D+01 Symmetry A" KE= 4.534541931664D+00 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 0.005549591 0.009612174 0.035615263 2 7 0.006729558 0.011655936 -0.000204011 3 1 -0.036049229 0.006948657 -0.012426242 4 1 0.024042328 -0.027745220 -0.012426242 5 1 -0.002154634 -0.000994504 0.000332169 6 1 0.001666335 0.002886177 -0.011223107 7 1 0.000216051 -0.002363220 0.000332169 ------------------------------------------------------------------- Cartesian Forces: Max 0.036049229 RMS 0.015001367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038129639 RMS 0.013818413 Search for a local minimum. Step number 1 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.03835 0.07239 0.07239 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.30367 Eigenvalues --- 0.34813 0.34813 0.34813 0.37230 0.37230 RFO step: Lambda=-1.35100333D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05699818 RMS(Int)= 0.00217651 Iteration 2 RMS(Cart)= 0.00137803 RMS(Int)= 0.00108641 Iteration 3 RMS(Cart)= 0.00000762 RMS(Int)= 0.00108639 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00108639 ClnCor: largest displacement from symmetrization is 2.24D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87238 -0.02506 0.00000 -0.07900 -0.07900 2.79339 R2 2.05980 0.00192 0.00000 0.00531 0.00531 2.06511 R3 2.05980 0.00688 0.00000 0.01903 0.01903 2.07883 R4 2.05980 0.00192 0.00000 0.00531 0.00531 2.06511 R5 2.02201 -0.03813 0.00000 -0.09883 -0.09883 1.92318 R6 2.02201 -0.03813 0.00000 -0.09883 -0.09883 1.92318 A1 1.91063 -0.00404 0.00000 -0.02809 -0.02875 1.88189 A2 1.91063 0.01571 0.00000 0.10015 0.09996 2.01059 A3 1.91063 -0.00404 0.00000 -0.02809 -0.02875 1.88189 A4 1.91063 -0.00379 0.00000 -0.01228 -0.01246 1.89817 A5 1.91063 -0.00004 0.00000 -0.01942 -0.02065 1.88998 A6 1.91063 -0.00379 0.00000 -0.01228 -0.01246 1.89817 A7 1.91063 -0.00140 0.00000 -0.03252 -0.03393 1.87670 A8 1.91063 -0.00140 0.00000 -0.03252 -0.03393 1.87670 A9 1.91063 -0.00402 0.00000 -0.07206 -0.07547 1.83516 D1 3.14159 0.00082 0.00000 0.03495 0.03442 -3.10717 D2 -1.04720 -0.00582 0.00000 -0.09314 -0.09169 -1.13889 D3 -1.04720 0.00332 0.00000 0.06405 0.06306 -0.98414 D4 1.04720 -0.00332 0.00000 -0.06405 -0.06306 0.98414 D5 1.04720 0.00582 0.00000 0.09314 0.09169 1.13889 D6 -3.14159 -0.00082 0.00000 -0.03495 -0.03442 3.10717 Item Value Threshold Converged? Maximum Force 0.038130 0.000450 NO RMS Force 0.013818 0.000300 NO Maximum Displacement 0.119532 0.001800 NO RMS Displacement 0.057493 0.001200 NO Predicted change in Energy=-7.188741D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013620 0.023590 0.033789 2 7 0 -0.016504 -0.028587 1.510756 3 1 0 0.945552 0.021363 1.838885 4 1 0 -0.454275 0.829554 1.838885 5 1 0 -1.019266 0.006004 -0.322683 6 1 0 0.520444 0.901436 -0.393615 7 1 0 0.514833 -0.879708 -0.322683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.478196 0.000000 3 H 2.031471 1.017702 0.000000 4 H 2.031471 1.017702 1.616382 0.000000 5 H 1.092810 2.090030 2.921151 2.381139 0.000000 6 H 1.100072 2.186295 2.437068 2.437068 1.782565 7 H 1.092810 2.090030 2.381139 2.921151 1.771426 6 7 6 H 0.000000 7 H 1.782565 0.000000 Stoichiometry CH5N Framework group CS[SG(CHN),X(H4)] Deg. of freedom 9 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 0.054351 0.709964 0.000000 2 7 0 0.054351 -0.768231 -0.000000 3 1 0 -0.482873 -1.074718 0.808191 4 1 0 -0.482873 -1.074718 -0.808191 5 1 0 0.600110 1.044470 -0.885713 6 1 0 -0.941036 1.178327 0.000000 7 1 0 0.600110 1.044470 0.885713 --------------------------------------------------------------------- Rotational constants (GHZ): 101.4628915 22.6132490 21.8178896 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 40 basis functions, 76 primitive gaussians, 40 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.8379426840 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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= 40 RedAO= T EigKep= 9.25D-03 NBF= 28 12 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 28 12 Initial guess from the checkpoint file: "/scratch/webmo-13362/485846/Gau-16230.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999924 -0.000000 -0.000000 0.012335 Ang= 1.41 deg. Initial guess orbital symmetries: Occupied (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') ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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=1203881. 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) = -95.8528262009 A.U. after 11 cycles NFock= 11 Conv=0.13D-08 -V/T= 2.0097 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 -0.001909773 -0.003307824 0.009422108 2 7 0.001519717 0.002632227 -0.007581636 3 1 0.001264117 -0.000551206 0.003075953 4 1 -0.001109417 0.000819154 0.003075953 5 1 -0.000344201 -0.000108515 -0.003105807 6 1 0.000501434 0.000868509 -0.001780763 7 1 0.000078124 -0.000352344 -0.003105807 ------------------------------------------------------------------- Cartesian Forces: Max 0.009422108 RMS 0.003211145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004098383 RMS 0.002171110 Search for a local minimum. Step number 2 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.69D-03 DEPred=-7.19D-03 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 2.71D-01 DXNew= 5.0454D-01 8.1450D-01 Trust test= 9.31D-01 RLast= 2.71D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.04899 0.06570 0.07565 0.15110 Eigenvalues --- 0.16000 0.16000 0.16000 0.16951 0.29747 Eigenvalues --- 0.34487 0.34813 0.34818 0.37230 0.39247 RFO step: Lambda=-5.35919217D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.04824. Iteration 1 RMS(Cart)= 0.01663441 RMS(Int)= 0.00029926 Iteration 2 RMS(Cart)= 0.00021445 RMS(Int)= 0.00020363 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00020363 ClnCor: largest displacement from symmetrization is 9.38D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79339 -0.00157 0.00381 -0.01234 -0.00853 2.78485 R2 2.06511 0.00134 -0.00026 0.00416 0.00390 2.06901 R3 2.07883 0.00162 -0.00092 0.00619 0.00528 2.08411 R4 2.06511 0.00134 -0.00026 0.00416 0.00390 2.06901 R5 1.92318 0.00216 0.00477 -0.00368 0.00108 1.92426 R6 1.92318 0.00216 0.00477 -0.00368 0.00108 1.92426 A1 1.88189 0.00332 0.00139 0.01697 0.01827 1.90016 A2 2.01059 0.00033 -0.00482 0.01157 0.00669 2.01728 A3 1.88189 0.00332 0.00139 0.01697 0.01827 1.90016 A4 1.89817 -0.00219 0.00060 -0.01463 -0.01409 1.88409 A5 1.88998 -0.00275 0.00100 -0.01779 -0.01691 1.87307 A6 1.89817 -0.00219 0.00060 -0.01463 -0.01409 1.88409 A7 1.87670 0.00410 0.00164 0.02716 0.02850 1.90520 A8 1.87670 0.00410 0.00164 0.02716 0.02850 1.90520 A9 1.83516 -0.00188 0.00364 -0.00412 -0.00114 1.83402 D1 -3.10717 -0.00075 -0.00166 -0.01211 -0.01393 -3.12110 D2 -1.13889 0.00098 0.00442 0.00896 0.01360 -1.12529 D3 -0.98414 -0.00087 -0.00304 -0.01054 -0.01376 -0.99790 D4 0.98414 0.00087 0.00304 0.01054 0.01376 0.99790 D5 1.13889 -0.00098 -0.00442 -0.00896 -0.01360 1.12529 D6 3.10717 0.00075 0.00166 0.01211 0.01393 3.12110 Item Value Threshold Converged? Maximum Force 0.004098 0.000450 NO RMS Force 0.002171 0.000300 NO Maximum Displacement 0.038451 0.001800 NO RMS Displacement 0.016558 0.001200 NO Predicted change in Energy=-2.956013D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013046 0.022596 0.035746 2 7 0 -0.010283 -0.017810 1.508687 3 1 0 0.944997 0.020196 1.859232 4 1 0 -0.455008 0.828489 1.859232 5 1 0 -1.016807 0.002707 -0.335415 6 1 0 0.517710 0.896701 -0.408735 7 1 0 0.510747 -0.879227 -0.335415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.473680 0.000000 3 H 2.047838 1.018275 0.000000 4 H 2.047838 1.018275 1.616586 0.000000 5 H 1.094875 2.101005 2.943714 2.411225 0.000000 6 H 1.102864 2.188975 2.468706 2.468706 1.777454 7 H 1.094875 2.101005 2.411225 2.943714 1.763867 6 7 6 H 0.000000 7 H 1.777454 0.000000 Stoichiometry CH5N Framework group CS[SG(CHN),X(H4)] Deg. of freedom 9 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 0.052793 0.708170 0.000000 2 7 0 0.052793 -0.765510 -0.000000 3 1 0 -0.468603 -1.099715 0.808293 4 1 0 -0.468603 -1.099715 -0.808293 5 1 0 0.596428 1.062297 -0.881934 6 1 0 -0.941958 1.184384 0.000000 7 1 0 0.596428 1.062297 0.881934 --------------------------------------------------------------------- Rotational constants (GHZ): 102.5103437 22.5392884 21.7260021 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 40 basis functions, 76 primitive gaussians, 40 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.8051338846 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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= 40 RedAO= T EigKep= 9.39D-03 NBF= 28 12 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 28 12 Initial guess from the checkpoint file: "/scratch/webmo-13362/485846/Gau-16230.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 0.000000 0.000000 -0.002565 Ang= -0.29 deg. Initial guess orbital symmetries: Occupied (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') ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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=1203881. 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) = -95.8531546235 A.U. after 10 cycles NFock= 10 Conv=0.10D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000421520 -0.000730094 0.004767072 2 7 0.000419209 0.000726092 -0.004213419 3 1 0.000909326 -0.000771307 0.000180275 4 1 -0.001122635 0.000401846 0.000180275 5 1 -0.000141888 0.000094804 -0.000268055 6 1 0.000204460 0.000354134 -0.000378093 7 1 0.000153047 -0.000075476 -0.000268055 ------------------------------------------------------------------- Cartesian Forces: Max 0.004767072 RMS 0.001468920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003864012 RMS 0.000929009 Search for a local minimum. Step number 3 out of a maximum of 31 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= -3.28D-04 DEPred=-2.96D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 6.55D-02 DXNew= 8.4853D-01 1.9652D-01 Trust test= 1.11D+00 RLast= 6.55D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.04158 0.06435 0.07399 0.13214 Eigenvalues --- 0.16000 0.16000 0.16105 0.16870 0.31797 Eigenvalues --- 0.34777 0.34813 0.35539 0.37230 0.38786 RFO step: Lambda=-9.07557780D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.18513. Iteration 1 RMS(Cart)= 0.00484375 RMS(Int)= 0.00009149 Iteration 2 RMS(Cart)= 0.00003933 RMS(Int)= 0.00008316 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008316 ClnCor: largest displacement from symmetrization is 3.47D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78485 -0.00386 -0.00158 -0.01631 -0.01789 2.76696 R2 2.06901 0.00022 0.00072 0.00074 0.00146 2.07047 R3 2.08411 0.00053 0.00098 0.00197 0.00295 2.08706 R4 2.06901 0.00022 0.00072 0.00074 0.00146 2.07047 R5 1.92426 0.00089 0.00020 0.00114 0.00134 1.92561 R6 1.92426 0.00089 0.00020 0.00114 0.00134 1.92561 A1 1.90016 0.00023 0.00338 0.00080 0.00416 1.90431 A2 2.01728 0.00012 0.00124 0.00225 0.00347 2.02075 A3 1.90016 0.00023 0.00338 0.00080 0.00416 1.90431 A4 1.88409 -0.00024 -0.00261 -0.00187 -0.00450 1.87959 A5 1.87307 -0.00013 -0.00313 -0.00031 -0.00348 1.86959 A6 1.88409 -0.00024 -0.00261 -0.00187 -0.00450 1.87959 A7 1.90520 0.00003 0.00528 0.00249 0.00764 1.91284 A8 1.90520 0.00003 0.00528 0.00249 0.00764 1.91284 A9 1.83402 0.00054 -0.00021 0.01094 0.01046 1.84448 D1 -3.12110 -0.00029 -0.00258 -0.00758 -0.01022 -3.13132 D2 -1.12529 0.00039 0.00252 0.00810 0.01071 -1.11459 D3 -0.99790 -0.00034 -0.00255 -0.00784 -0.01047 -1.00837 D4 0.99790 0.00034 0.00255 0.00784 0.01047 1.00837 D5 1.12529 -0.00039 -0.00252 -0.00810 -0.01071 1.11459 D6 3.12110 0.00029 0.00258 0.00758 0.01022 3.13132 Item Value Threshold Converged? Maximum Force 0.003864 0.000450 NO RMS Force 0.000929 0.000300 NO Maximum Displacement 0.009667 0.001800 NO RMS Displacement 0.004842 0.001200 NO Predicted change in Energy=-5.265043D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013435 0.023270 0.039959 2 7 0 -0.007540 -0.013060 1.503572 3 1 0 0.946692 0.015543 1.859881 4 1 0 -0.459885 0.827631 1.859881 5 1 0 -1.016166 0.002798 -0.334133 6 1 0 0.517360 0.896094 -0.411694 7 1 0 0.510507 -0.878627 -0.334133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464213 0.000000 3 H 2.045274 1.018987 0.000000 4 H 2.045274 1.018987 1.624176 0.000000 5 H 1.095648 2.096363 2.943922 2.409045 0.000000 6 H 1.104424 2.184107 2.473813 2.473813 1.776428 7 H 1.095648 2.096363 2.409045 2.943922 1.762850 6 7 6 H 0.000000 7 H 1.776428 0.000000 Stoichiometry CH5N Framework group CS[SG(CHN),X(H4)] Deg. of freedom 9 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 0.051790 0.703543 -0.000000 2 7 0 0.051790 -0.760670 0.000000 3 1 0 -0.460100 -1.102454 0.812088 4 1 0 -0.460100 -1.102454 -0.812088 5 1 0 0.594819 1.062225 -0.881425 6 1 0 -0.942707 1.183887 -0.000000 7 1 0 0.594819 1.062225 0.881425 --------------------------------------------------------------------- Rotational constants (GHZ): 102.6837962 22.7331767 21.8781186 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 40 basis functions, 76 primitive gaussians, 40 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.9033455789 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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= 40 RedAO= T EigKep= 9.28D-03 NBF= 28 12 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 28 12 Initial guess from the checkpoint file: "/scratch/webmo-13362/485846/Gau-16230.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000827 Ang= -0.09 deg. Initial guess orbital symmetries: Occupied (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') Keep R1 ints in memory in symmetry-blocked form, NReq=1203881. 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) = -95.8532045933 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099974 -0.000173161 -0.000592303 2 7 0.000198320 0.000343501 0.000727900 3 1 -0.000194236 -0.000112863 -0.000069453 4 1 -0.000000624 -0.000224645 -0.000069453 5 1 0.000037807 0.000064403 0.000036548 6 1 0.000021836 0.000037822 -0.000069787 7 1 0.000036870 0.000064943 0.000036548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727900 RMS 0.000239955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000588508 RMS 0.000150863 Search for a local minimum. Step number 4 out of a maximum of 31 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= -5.00D-05 DEPred=-5.27D-05 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 3.63D-02 DXNew= 8.4853D-01 1.0896D-01 Trust test= 9.49D-01 RLast= 3.63D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.03703 0.06391 0.07342 0.13727 Eigenvalues --- 0.16000 0.16000 0.16120 0.17173 0.32898 Eigenvalues --- 0.34813 0.34819 0.36297 0.37230 0.39477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.82758785D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03964 -0.03964 Iteration 1 RMS(Cart)= 0.00072399 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000167 ClnCor: largest displacement from symmetrization is 2.79D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76696 0.00059 -0.00071 0.00246 0.00175 2.76871 R2 2.07047 -0.00005 0.00006 -0.00023 -0.00017 2.07031 R3 2.08706 0.00007 0.00012 0.00003 0.00015 2.08721 R4 2.07047 -0.00005 0.00006 -0.00023 -0.00017 2.07031 R5 1.92561 -0.00021 0.00005 -0.00059 -0.00054 1.92507 R6 1.92561 -0.00021 0.00005 -0.00059 -0.00054 1.92507 A1 1.90431 -0.00003 0.00016 -0.00049 -0.00032 1.90399 A2 2.02075 0.00006 0.00014 0.00009 0.00023 2.02098 A3 1.90431 -0.00003 0.00016 -0.00049 -0.00032 1.90399 A4 1.87959 -0.00003 -0.00018 0.00003 -0.00015 1.87944 A5 1.86959 0.00007 -0.00014 0.00093 0.00079 1.87038 A6 1.87959 -0.00003 -0.00018 0.00003 -0.00015 1.87944 A7 1.91284 0.00004 0.00030 0.00009 0.00039 1.91323 A8 1.91284 0.00004 0.00030 0.00009 0.00039 1.91323 A9 1.84448 0.00005 0.00041 0.00099 0.00140 1.84588 D1 -3.13132 -0.00003 -0.00041 -0.00037 -0.00077 -3.13210 D2 -1.11459 0.00007 0.00042 0.00093 0.00136 -1.11323 D3 -1.00837 -0.00005 -0.00041 -0.00065 -0.00107 -1.00943 D4 1.00837 0.00005 0.00041 0.00065 0.00107 1.00943 D5 1.11459 -0.00007 -0.00042 -0.00093 -0.00136 1.11323 D6 3.13132 0.00003 0.00041 0.00037 0.00077 3.13210 Item Value Threshold Converged? Maximum Force 0.000589 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.002100 0.001800 NO RMS Displacement 0.000724 0.001200 YES Predicted change in Energy=-9.140497D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013466 0.023324 0.039465 2 7 0 -0.007262 -0.012579 1.504017 3 1 0 0.946666 0.015089 1.860398 4 1 0 -0.460265 0.827381 1.860398 5 1 0 -1.016246 0.003031 -0.334070 6 1 0 0.517297 0.895984 -0.412805 7 1 0 0.510748 -0.878579 -0.334070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.465138 0.000000 3 H 2.046149 1.018701 0.000000 4 H 2.046149 1.018701 1.624584 0.000000 5 H 1.095558 2.096868 2.944293 2.409224 0.000000 6 H 1.104504 2.185144 2.475436 2.475436 1.776321 7 H 1.095558 2.096868 2.409224 2.944293 1.763221 6 7 6 H 0.000000 7 H 1.776321 0.000000 Stoichiometry CH5N Framework group CS[SG(CHN),X(H4)] Deg. of freedom 9 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 0.051695 0.704063 0.000000 2 7 0 0.051695 -0.761076 -0.000000 3 1 0 -0.459114 -1.103140 0.812292 4 1 0 -0.459114 -1.103140 -0.812292 5 1 0 0.594482 1.062383 -0.881610 6 1 0 -0.942765 1.184665 0.000000 7 1 0 0.594482 1.062383 0.881610 --------------------------------------------------------------------- Rotational constants (GHZ): 102.7044211 22.7124462 21.8554749 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 40 basis functions, 76 primitive gaussians, 40 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.8926150936 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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= 40 RedAO= T EigKep= 9.30D-03 NBF= 28 12 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 28 12 Initial guess from the checkpoint file: "/scratch/webmo-13362/485846/Gau-16230.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000097 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (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') Keep R1 ints in memory in symmetry-blocked form, NReq=1203881. 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) = -95.8532055307 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031440 -0.000054456 -0.000031244 2 7 0.000028628 0.000049586 0.000003864 3 1 -0.000020641 -0.000012806 -0.000014289 4 1 -0.000000769 -0.000024279 -0.000014289 5 1 0.000009834 0.000013246 0.000018146 6 1 0.000007834 0.000013569 0.000019665 7 1 0.000006554 0.000015140 0.000018146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054456 RMS 0.000023550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033986 RMS 0.000015908 Search for a local minimum. Step number 5 out of a maximum of 31 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= -9.37D-07 DEPred=-9.14D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 3.75D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00230 0.03575 0.06393 0.07156 0.13439 Eigenvalues --- 0.16000 0.16000 0.16136 0.17520 0.33326 Eigenvalues --- 0.34586 0.34813 0.37230 0.37853 0.39096 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-3.29169284D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09355 -0.09101 -0.00253 Iteration 1 RMS(Cart)= 0.00009972 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 ClnCor: largest displacement from symmetrization is 1.34D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76871 -0.00003 0.00012 -0.00016 -0.00004 2.76867 R2 2.07031 -0.00002 -0.00001 -0.00004 -0.00005 2.07026 R3 2.08721 0.00001 0.00002 0.00000 0.00002 2.08723 R4 2.07031 -0.00002 -0.00001 -0.00004 -0.00005 2.07026 R5 1.92507 -0.00002 -0.00005 -0.00004 -0.00008 1.92498 R6 1.92507 -0.00002 -0.00005 -0.00004 -0.00008 1.92498 A1 1.90399 -0.00001 -0.00002 -0.00000 -0.00002 1.90397 A2 2.02098 -0.00003 0.00003 -0.00029 -0.00026 2.02072 A3 1.90399 -0.00001 -0.00002 -0.00000 -0.00002 1.90397 A4 1.87944 0.00002 -0.00003 0.00007 0.00004 1.87948 A5 1.87038 0.00002 0.00007 0.00019 0.00025 1.87064 A6 1.87944 0.00002 -0.00003 0.00007 0.00004 1.87948 A7 1.91323 -0.00001 0.00006 -0.00002 0.00004 1.91327 A8 1.91323 -0.00001 0.00006 -0.00002 0.00004 1.91327 A9 1.84588 0.00001 0.00016 0.00002 0.00018 1.84606 D1 -3.13210 0.00001 -0.00010 0.00011 0.00001 -3.13209 D2 -1.11323 0.00001 0.00015 0.00011 0.00027 -1.11296 D3 -1.00943 -0.00000 -0.00013 -0.00000 -0.00013 -1.00956 D4 1.00943 0.00000 0.00013 0.00000 0.00013 1.00956 D5 1.11323 -0.00001 -0.00015 -0.00011 -0.00027 1.11296 D6 3.13210 -0.00001 0.00010 -0.00011 -0.00001 3.13209 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000234 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-1.645747D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4651 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0956 -DE/DX = 0.0 ! ! R3 R(1,6) 1.1045 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0956 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0187 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0187 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.0908 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.7935 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.0908 -DE/DX = 0.0 ! ! A4 A(5,1,6) 107.6839 -DE/DX = 0.0 ! ! A5 A(5,1,7) 107.1652 -DE/DX = 0.0 ! ! A6 A(6,1,7) 107.6839 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.6203 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.6203 -DE/DX = 0.0 ! ! A9 A(3,2,4) 105.7613 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -179.456 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -63.7833 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -57.8363 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 57.8363 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 63.7833 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) 179.456 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013466 0.023324 0.039465 2 7 0 -0.007262 -0.012579 1.504017 3 1 0 0.946666 0.015089 1.860398 4 1 0 -0.460265 0.827381 1.860398 5 1 0 -1.016246 0.003031 -0.334070 6 1 0 0.517297 0.895984 -0.412805 7 1 0 0.510748 -0.878579 -0.334070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.465138 0.000000 3 H 2.046149 1.018701 0.000000 4 H 2.046149 1.018701 1.624584 0.000000 5 H 1.095558 2.096868 2.944293 2.409224 0.000000 6 H 1.104504 2.185144 2.475436 2.475436 1.776321 7 H 1.095558 2.096868 2.409224 2.944293 1.763221 6 7 6 H 0.000000 7 H 1.776321 0.000000 Stoichiometry CH5N Framework group CS[SG(CHN),X(H4)] Deg. of freedom 9 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 0.051695 0.704063 0.000000 2 7 0 0.051695 -0.761076 -0.000000 3 1 0 -0.459114 -1.103140 0.812292 4 1 0 -0.459114 -1.103140 -0.812292 5 1 0 0.594482 1.062383 -0.881610 6 1 0 -0.942765 1.184665 -0.000000 7 1 0 0.594482 1.062383 0.881610 --------------------------------------------------------------------- Rotational constants (GHZ): 102.7044211 22.7124462 21.8554749 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.30852 -10.19814 -0.86841 -0.65453 -0.48320 Alpha occ. eigenvalues -- -0.43391 -0.39526 -0.36360 -0.22874 Alpha virt. eigenvalues -- 0.08447 0.14005 0.15338 0.17688 0.18396 Alpha virt. eigenvalues -- 0.23943 0.54703 0.56485 0.58992 0.73608 Alpha virt. eigenvalues -- 0.74469 0.79822 0.86044 0.91348 0.92355 Alpha virt. eigenvalues -- 0.92617 0.96794 1.06117 1.38649 1.52392 Alpha virt. eigenvalues -- 1.55438 1.88201 2.03025 2.06600 2.17025 Alpha virt. eigenvalues -- 2.31572 2.36299 2.44652 2.65630 3.75973 Alpha virt. eigenvalues -- 4.24301 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.919598 0.328577 -0.040108 -0.040108 0.385684 0.369774 2 N 0.328577 6.870164 0.315312 0.315312 -0.039112 -0.045832 3 H -0.040108 0.315312 0.467557 -0.034852 0.006030 -0.004451 4 H -0.040108 0.315312 -0.034852 0.467557 -0.003677 -0.004451 5 H 0.385684 -0.039112 0.006030 -0.003677 0.568905 -0.043605 6 H 0.369774 -0.045832 -0.004451 -0.004451 -0.043605 0.651829 7 H 0.385684 -0.039112 -0.003677 0.006030 -0.027071 -0.043605 7 1 C 0.385684 2 N -0.039112 3 H -0.003677 4 H 0.006030 5 H -0.027071 6 H -0.043605 7 H 0.568905 Mulliken charges: 1 1 C -0.309102 2 N -0.705309 3 H 0.294190 4 H 0.294190 5 H 0.152845 6 H 0.120341 7 H 0.152845 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116930 2 N -0.116930 Electronic spatial extent (au): = 95.1304 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4304 Y= 0.3436 Z= -0.0000 Tot= 1.4711 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.6764 YY= -14.0876 ZZ= -12.4942 XY= 2.2445 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9236 YY= -0.3349 ZZ= 1.2586 XY= 2.2445 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4352 YYY= -2.3258 ZZZ= -0.0000 XYY= -2.4226 XXY= 0.0091 XXZ= -0.0000 XZZ= -0.5386 YZZ= -1.8844 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.5029 YYYY= -74.7486 ZZZZ= -22.8864 XXXY= -0.9364 XXXZ= 0.0000 YYYX= 1.4452 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -16.4504 XXZZ= -7.3621 YYZZ= -14.5001 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.1194 N-N= 4.189261509365D+01 E-N=-3.062775103341D+02 KE= 9.491693379045D+01 Symmetry A' KE= 9.027084441755D+01 Symmetry A" KE= 4.646089372893D+00 B after Tr= -0.009888 -0.017127 -0.009405 Rot= 0.999986 0.004552 -0.002628 0.000000 Ang= 0.60 deg. Final structure in terms of initial Z-matrix: C N,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 Variables: B1=1.46513842 B2=1.01870085 B3=1.01870085 B4=1.09555841 B5=1.10450383 B6=1.09555841 A1=109.6202504 A2=109.6202504 A3=109.09082398 A4=115.79351283 A5=109.09082398 D1=115.67265585 D2=-179.45596431 D3=-57.83632793 D4=63.78330845 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\C1H5N1\CESCHWARZ\16-Jun-202 0\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\CH5N\\0,1\C,0.01346 62867,0.023324291,0.0394654472\N,-0.0072623826,-0.0125788182,1.5040172 169\H,0.9466656362,0.0150890245,1.8603979771\H,-0.4602653539,0.8273809 92,1.8603979771\H,-1.0162460644,0.0030310507,-0.3340702182\H,0.5172966 775,0.8959841458,-0.412804848\H,0.5107480184,-0.8785793742,-0.33407021 81\\Version=ES64L-G16RevC.01\State=1-A'\HF=-95.8532055\RMSD=3.973e-09\ RMSF=2.355e-05\Dipole=0.2831904,0.4905002,-0.1191887\Quadrupole=0.5065 873,-0.3516415,-0.1549458,-0.7432479,0.8268417,1.4321319\PG=CS [SG(C1H 1N1),X(H4)]\\@ The archive entry for this job was punched. THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; MORE BEAUTIFUL THAN IT IS USEFUL; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. -- THOREAU Job cpu time: 0 days 0 hours 0 minutes 29.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 29.1 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 11:12:50 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-13362/485846/Gau-16230.chk" ---- CH5N ---- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0134662867,0.023324291,0.0394654472 N,0,-0.0072623826,-0.0125788182,1.5040172169 H,0,0.9466656362,0.0150890245,1.8603979771 H,0,-0.4602653539,0.827380992,1.8603979771 H,0,-1.0162460644,0.0030310507,-0.3340702182 H,0,0.5172966775,0.8959841458,-0.412804848 H,0,0.5107480184,-0.8785793742,-0.3340702181 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4651 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0956 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.1045 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.0956 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0187 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0187 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 109.0908 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 115.7935 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 109.0908 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 107.6839 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 107.1652 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 107.6839 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.6203 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 109.6203 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 105.7613 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -179.456 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) -63.7833 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) -57.8363 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 57.8363 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,3) 63.7833 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,4) 179.456 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 0.013466 0.023324 0.039465 2 7 0 -0.007262 -0.012579 1.504017 3 1 0 0.946666 0.015089 1.860398 4 1 0 -0.460265 0.827381 1.860398 5 1 0 -1.016246 0.003031 -0.334070 6 1 0 0.517297 0.895984 -0.412805 7 1 0 0.510748 -0.878579 -0.334070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.465138 0.000000 3 H 2.046149 1.018701 0.000000 4 H 2.046149 1.018701 1.624584 0.000000 5 H 1.095558 2.096868 2.944293 2.409224 0.000000 6 H 1.104504 2.185144 2.475436 2.475436 1.776321 7 H 1.095558 2.096868 2.409224 2.944293 1.763221 6 7 6 H 0.000000 7 H 1.776321 0.000000 Stoichiometry CH5N Framework group CS[SG(CHN),X(H4)] Deg. of freedom 9 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 0.051695 0.704063 -0.000000 2 7 0 0.051695 -0.761076 0.000000 3 1 0 -0.459114 -1.103140 0.812292 4 1 0 -0.459114 -1.103140 -0.812292 5 1 0 0.594482 1.062383 -0.881610 6 1 0 -0.942765 1.184665 -0.000000 7 1 0 0.594482 1.062383 0.881610 --------------------------------------------------------------------- Rotational constants (GHZ): 102.7044211 22.7124462 21.8554749 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 40 basis functions, 76 primitive gaussians, 40 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.8926150936 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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= 40 RedAO= T EigKep= 9.30D-03 NBF= 28 12 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 28 12 Initial guess from the checkpoint file: "/scratch/webmo-13362/485846/Gau-16230.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') 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') Keep R1 ints in memory in symmetry-blocked form, NReq=1203881. 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) = -95.8532055307 A.U. after 1 cycles NFock= 1 Conv=0.83D-09 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 40 NOA= 9 NOB= 9 NVA= 31 NVB= 31 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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=1111111 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=1206871. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.55D-15 5.56D-09 XBig12= 1.08D+01 1.73D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.55D-15 5.56D-09 XBig12= 4.33D-01 2.53D-01. 18 vectors produced by pass 2 Test12= 1.55D-15 5.56D-09 XBig12= 4.65D-03 1.96D-02. 18 vectors produced by pass 3 Test12= 1.55D-15 5.56D-09 XBig12= 4.51D-06 5.96D-04. 17 vectors produced by pass 4 Test12= 1.55D-15 5.56D-09 XBig12= 4.88D-09 1.47D-05. 5 vectors produced by pass 5 Test12= 1.55D-15 5.56D-09 XBig12= 2.67D-12 4.29D-07. 1 vectors produced by pass 6 Test12= 1.55D-15 5.56D-09 XBig12= 1.15D-15 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 95 with 18 vectors. Isotropic polarizability for W= 0.000000 19.05 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.30852 -10.19814 -0.86841 -0.65453 -0.48320 Alpha occ. eigenvalues -- -0.43391 -0.39526 -0.36360 -0.22874 Alpha virt. eigenvalues -- 0.08447 0.14005 0.15338 0.17688 0.18396 Alpha virt. eigenvalues -- 0.23943 0.54703 0.56485 0.58992 0.73608 Alpha virt. eigenvalues -- 0.74469 0.79822 0.86044 0.91348 0.92355 Alpha virt. eigenvalues -- 0.92617 0.96794 1.06117 1.38649 1.52392 Alpha virt. eigenvalues -- 1.55438 1.88201 2.03025 2.06600 2.17025 Alpha virt. eigenvalues -- 2.31572 2.36299 2.44652 2.65630 3.75973 Alpha virt. eigenvalues -- 4.24301 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.919598 0.328577 -0.040108 -0.040108 0.385684 0.369774 2 N 0.328577 6.870164 0.315312 0.315312 -0.039112 -0.045832 3 H -0.040108 0.315312 0.467557 -0.034852 0.006030 -0.004451 4 H -0.040108 0.315312 -0.034852 0.467557 -0.003677 -0.004451 5 H 0.385684 -0.039112 0.006030 -0.003677 0.568905 -0.043605 6 H 0.369774 -0.045832 -0.004451 -0.004451 -0.043605 0.651829 7 H 0.385684 -0.039112 -0.003677 0.006030 -0.027071 -0.043605 7 1 C 0.385684 2 N -0.039112 3 H -0.003677 4 H 0.006030 5 H -0.027071 6 H -0.043605 7 H 0.568905 Mulliken charges: 1 1 C -0.309102 2 N -0.705309 3 H 0.294190 4 H 0.294190 5 H 0.152845 6 H 0.120341 7 H 0.152845 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116930 2 N -0.116930 APT charges: 1 1 C 0.370189 2 N -0.422043 3 H 0.116700 4 H 0.116700 5 H -0.034148 6 H -0.113251 7 H -0.034148 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.188642 2 N -0.188642 Electronic spatial extent (au): = 95.1304 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4304 Y= 0.3436 Z= 0.0000 Tot= 1.4711 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.6764 YY= -14.0876 ZZ= -12.4942 XY= 2.2445 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9236 YY= -0.3349 ZZ= 1.2586 XY= 2.2445 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4352 YYY= -2.3258 ZZZ= 0.0000 XYY= -2.4226 XXY= 0.0091 XXZ= 0.0000 XZZ= -0.5386 YZZ= -1.8844 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.5029 YYYY= -74.7486 ZZZZ= -22.8864 XXXY= -0.9364 XXXZ= -0.0000 YYYX= 1.4452 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -16.4504 XXZZ= -7.3621 YYZZ= -14.5001 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.1194 N-N= 4.189261509365D+01 E-N=-3.062775102319D+02 KE= 9.491693375627D+01 Symmetry A' KE= 9.027084440108D+01 Symmetry A" KE= 4.646089355186D+00 Exact polarizability: 16.721 1.038 20.967 0.000 0.000 19.465 Approx polarizability: 20.901 0.885 24.771 0.000 0.000 24.930 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 --- -0.0011 -0.0004 0.0002 7.0875 7.4220 12.5258 Low frequencies --- 332.5085 877.4768 988.0702 Diagonal vibrational polarizability: 2.7617286 4.2487852 11.0615371 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 -- 332.5081 877.4768 988.0702 Red. masses -- 1.0313 1.2498 1.0522 Frc consts -- 0.0672 0.5670 0.6052 IR Inten -- 44.9255 169.4692 0.0009 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.02 -0.05 0.00 -0.00 0.00 -0.06 2 7 -0.00 0.00 -0.04 -0.08 0.10 0.00 -0.00 -0.00 -0.00 3 1 0.49 -0.00 0.27 0.48 -0.40 0.10 -0.11 0.44 0.12 4 1 -0.49 0.00 0.27 0.48 -0.40 -0.10 0.11 -0.44 0.12 5 1 0.31 0.05 0.20 0.11 -0.17 0.02 0.03 0.46 0.15 6 1 0.00 0.00 -0.31 0.12 0.27 -0.00 0.00 0.00 0.28 7 1 -0.31 -0.05 0.20 0.11 -0.17 -0.02 -0.03 -0.46 0.15 4 5 6 A' A' A" Frequencies -- 1070.1158 1192.9028 1371.5279 Red. masses -- 3.2231 1.4020 1.3401 Frc consts -- 2.1746 1.1755 1.4853 IR Inten -- 6.9968 8.1411 0.1164 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.32 -0.00 -0.14 -0.05 -0.00 -0.00 0.00 0.14 2 7 0.00 -0.28 0.00 0.10 0.03 0.00 0.00 -0.00 -0.10 3 1 0.07 -0.39 0.00 -0.19 0.19 -0.09 -0.06 0.55 0.10 4 1 0.07 -0.39 -0.00 -0.19 0.19 0.09 0.06 -0.55 0.10 5 1 0.14 0.09 0.02 0.22 -0.41 0.07 -0.11 -0.34 -0.07 6 1 0.13 0.65 0.00 0.16 0.58 0.00 0.00 0.00 -0.29 7 1 0.14 0.09 -0.02 0.22 -0.41 -0.07 0.11 0.34 -0.07 7 8 9 A' A' A" Frequencies -- 1485.5050 1528.2369 1547.0230 Red. masses -- 1.1648 1.0564 1.0347 Frc consts -- 1.5145 1.4536 1.4590 IR Inten -- 3.2261 8.2543 1.9466 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.12 0.00 -0.05 0.04 -0.00 0.00 -0.00 -0.04 2 7 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.02 3 1 0.00 0.04 0.02 0.00 -0.02 -0.00 -0.00 0.08 0.01 4 1 0.00 0.04 -0.02 0.00 -0.02 0.00 0.00 -0.08 0.01 5 1 0.08 0.54 0.31 0.51 -0.01 0.32 0.35 -0.36 0.05 6 1 0.19 0.38 -0.00 -0.24 -0.47 0.00 0.00 0.00 0.69 7 1 0.08 0.54 -0.31 0.51 -0.01 -0.32 -0.35 0.36 0.05 10 11 12 A' A' A' Frequencies -- 1703.9869 2970.8131 3078.7012 Red. masses -- 1.0842 1.0602 1.0737 Frc consts -- 1.8548 5.5129 5.9961 IR Inten -- 21.1142 102.9166 42.0936 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.06 0.04 -0.00 0.07 0.03 -0.00 2 7 -0.03 -0.07 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 3 1 0.33 0.46 0.41 0.00 0.00 0.01 0.01 0.00 -0.01 4 1 0.33 0.46 -0.41 0.00 0.00 -0.01 0.01 0.00 0.01 5 1 0.01 -0.06 -0.01 -0.10 -0.05 0.13 -0.33 -0.22 0.56 6 1 -0.02 0.03 -0.00 0.88 -0.39 -0.00 -0.19 0.09 0.00 7 1 0.01 -0.06 0.01 -0.10 -0.05 -0.13 -0.33 -0.22 -0.56 13 14 15 A" A' A" Frequencies -- 3118.4955 3466.1037 3549.3121 Red. masses -- 1.1037 1.0498 1.0923 Frc consts -- 6.3238 7.4306 8.1077 IR Inten -- 36.5099 2.4608 0.8675 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.09 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 7 -0.00 -0.00 0.00 0.04 0.04 -0.00 -0.00 -0.00 -0.08 3 1 0.01 0.00 -0.02 -0.32 -0.24 0.58 -0.35 -0.24 0.56 4 1 -0.01 -0.00 -0.02 -0.32 -0.24 -0.58 0.35 0.24 0.56 5 1 -0.36 -0.22 0.56 -0.01 -0.00 0.01 -0.01 -0.01 0.02 6 1 -0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.00 0.00 7 1 0.36 0.22 0.56 -0.01 -0.00 -0.01 0.01 0.01 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 31.04220 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 17.572186 79.460451 82.576161 X 0.059307 0.000000 0.998240 Y 0.998240 0.000000 -0.059307 Z -0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 4.92904 1.09003 1.04890 Rotational constants (GHZ): 102.70442 22.71245 21.85547 Zero-point vibrational energy 169156.6 (Joules/Mol) 40.42940 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 478.41 1262.49 1421.61 1539.66 1716.32 (Kelvin) 1973.32 2137.31 2198.79 2225.82 2451.66 4274.34 4429.56 4486.82 4986.95 5106.67 Zero-point correction= 0.064428 (Hartree/Particle) Thermal correction to Energy= 0.067809 Thermal correction to Enthalpy= 0.068753 Thermal correction to Gibbs Free Energy= 0.041535 Sum of electronic and zero-point Energies= -95.788777 Sum of electronic and thermal Energies= -95.785397 Sum of electronic and thermal Enthalpies= -95.784453 Sum of electronic and thermal Free Energies= -95.811670 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.551 9.374 57.284 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.231 Rotational 0.889 2.981 19.384 Vibrational 40.773 3.412 1.670 Vibration 1 0.714 1.611 1.248 Q Log10(Q) Ln(Q) Total Bot 0.785392D-19 -19.104914 -43.990689 Total V=0 0.338880D+11 10.530046 24.246328 Vib (Bot) 0.300568D-29 -29.522058 -67.977050 Vib (Bot) 1 0.561060D+00 -0.250991 -0.577927 Vib (V=0) 0.129689D+01 0.112902 0.259967 Vib (V=0) 1 0.125152D+01 0.097439 0.224362 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.679802D+07 6.832383 15.732142 Rotational 0.384381D+04 3.584761 8.254218 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031445 -0.000054465 -0.000031240 2 7 0.000028627 0.000049583 0.000003852 3 1 -0.000020637 -0.000012805 -0.000014286 4 1 -0.000000771 -0.000024275 -0.000014286 5 1 0.000009838 0.000013247 0.000018147 6 1 0.000007836 0.000013572 0.000019665 7 1 0.000006553 0.000015143 0.000018147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054465 RMS 0.000023551 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033988 RMS 0.000015909 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 --- 0.00282 0.03452 0.06440 0.06679 0.13108 Eigenvalues --- 0.14828 0.15042 0.18279 0.20806 0.31288 Eigenvalues --- 0.33796 0.33918 0.37569 0.43932 0.44188 Angle between quadratic step and forces= 42.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010044 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.93D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76871 -0.00003 0.00000 -0.00004 -0.00004 2.76867 R2 2.07031 -0.00002 0.00000 -0.00006 -0.00006 2.07025 R3 2.08721 0.00001 0.00000 0.00003 0.00003 2.08724 R4 2.07031 -0.00002 0.00000 -0.00006 -0.00006 2.07025 R5 1.92507 -0.00002 0.00000 -0.00007 -0.00007 1.92499 R6 1.92507 -0.00002 0.00000 -0.00007 -0.00007 1.92499 A1 1.90399 -0.00001 0.00000 -0.00004 -0.00004 1.90396 A2 2.02098 -0.00003 0.00000 -0.00024 -0.00024 2.02074 A3 1.90399 -0.00001 0.00000 -0.00004 -0.00004 1.90396 A4 1.87944 0.00002 0.00000 0.00005 0.00005 1.87948 A5 1.87038 0.00002 0.00000 0.00026 0.00026 1.87065 A6 1.87944 0.00002 0.00000 0.00005 0.00005 1.87948 A7 1.91323 -0.00001 0.00000 0.00004 0.00004 1.91327 A8 1.91323 -0.00001 0.00000 0.00004 0.00004 1.91327 A9 1.84588 0.00001 0.00000 0.00020 0.00020 1.84608 D1 -3.13210 0.00001 0.00000 -0.00001 -0.00001 -3.13210 D2 -1.11323 0.00001 0.00000 0.00028 0.00028 -1.11295 D3 -1.00943 -0.00000 0.00000 -0.00014 -0.00014 -1.00958 D4 1.00943 0.00000 0.00000 0.00014 0.00014 1.00958 D5 1.11323 -0.00001 0.00000 -0.00028 -0.00028 1.11295 D6 3.13210 -0.00001 0.00000 0.00001 0.00001 3.13210 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000198 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-1.660838D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4651 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0956 -DE/DX = 0.0 ! ! R3 R(1,6) 1.1045 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0956 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0187 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0187 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.0908 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.7935 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.0908 -DE/DX = 0.0 ! ! A4 A(5,1,6) 107.6839 -DE/DX = 0.0 ! ! A5 A(5,1,7) 107.1652 -DE/DX = 0.0 ! ! A6 A(6,1,7) 107.6839 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.6203 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.6203 -DE/DX = 0.0 ! ! A9 A(3,2,4) 105.7613 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -179.456 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -63.7833 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -57.8363 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 57.8363 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 63.7833 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) 179.456 -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 0.578786D+00 0.147113D+01 0.490715D+01 x 0.283190D+00 0.719798D+00 0.240099D+01 y 0.490500D+00 0.124673D+01 0.415863D+01 z -0.119189D+00 -0.302948D+00 -0.101052D+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 0.190511D+02 0.282309D+01 0.314111D+01 aniso 0.413976D+01 0.613448D+00 0.682553D+00 xx 0.187654D+02 0.278075D+01 0.309400D+01 yx -0.121202D+01 -0.179603D+00 -0.199836D+00 yy 0.173659D+02 0.257336D+01 0.286325D+01 zx 0.458376D+00 0.679243D-01 0.755760D-01 zy 0.793931D+00 0.117648D+00 0.130902D+00 zz 0.210221D+02 0.311515D+01 0.346607D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.04173061 -0.07227954 0.03444639 7 1.38780582 -2.40375024 -0.61214694 1 3.14414412 -2.37579867 0.17549009 1 0.48542987 -3.91080802 0.17549009 1 -1.85004268 -0.12763662 -0.80477566 1 -0.18037851 0.31242476 2.07383714 1 1.03555793 1.53836563 -0.80477566 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.578786D+00 0.147113D+01 0.490715D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.578786D+00 0.147113D+01 0.490715D+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 0.190511D+02 0.282309D+01 0.314111D+01 aniso 0.413976D+01 0.613448D+00 0.682553D+00 xx 0.199006D+02 0.294897D+01 0.328117D+01 yx -0.754148D+00 -0.111753D+00 -0.124342D+00 yy 0.207714D+02 0.307801D+01 0.342474D+01 zx -0.193924D-01 -0.287365D-02 -0.319737D-02 zy 0.335886D-01 0.497732D-02 0.553801D-02 zz 0.164814D+02 0.244229D+01 0.271741D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\C1H5N1\CESCHWARZ\16-Jun-202 0\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\CH5N\\0,1\C,0.0134662867,0.023324291,0.0394654472\N,-0.0072623826 ,-0.0125788182,1.5040172169\H,0.9466656362,0.0150890245,1.8603979771\H ,-0.4602653539,0.827380992,1.8603979771\H,-1.0162460644,0.0030310507,- 0.3340702182\H,0.5172966775,0.8959841458,-0.412804848\H,0.5107480184,- 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A COMPUTER IS LIKE A HORSE, IT WILL SENSE WEAKNESS. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 0 minutes 20.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 20.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 11:13:10 2020.