Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/265040/Gau-15072.inp" -scrdir="/scratch/webmo-13362/265040/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 15073. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-May-2018 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- CH5N methyl amine ----------------- 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 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): 98.2112949 21.5793936 20.5909868 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 40.8491274059 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= 1.37D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') 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=1223374. 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) = -95.8461341355 A.U. after 12 cycles NFock= 12 Conv=0.23D-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 0.18254 Alpha virt. eigenvalues -- 0.21223 0.54387 0.55809 0.58091 0.72486 Alpha virt. eigenvalues -- 0.77230 0.78416 0.85401 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 3.72628 Alpha virt. eigenvalues -- 4.24717 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928225 0.304103 -0.037026 -0.037026 0.384532 0.376018 2 N 0.304103 6.918666 0.302878 0.302878 -0.033824 -0.047377 3 H -0.037026 0.302878 0.478407 -0.028346 0.004870 -0.004065 4 H -0.037026 0.302878 -0.028346 0.478407 -0.002572 -0.004065 5 H 0.384532 -0.033824 0.004870 -0.002572 0.556958 -0.040148 6 H 0.376018 -0.047377 -0.004065 -0.004065 -0.040148 0.628552 7 H 0.384532 -0.033824 -0.002572 0.004870 -0.026772 -0.040148 7 1 C 0.384532 2 N -0.033824 3 H -0.002572 4 H 0.004870 5 H -0.026772 6 H -0.040148 7 H 0.556958 Mulliken charges: 1 1 C -0.303357 2 N -0.713499 3 H 0.285854 4 H 0.285854 5 H 0.156957 6 H 0.131234 7 H 0.156957 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.141791 2 N -0.141791 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= 1.5144 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= 4.084912740585D+01 E-N=-3.041038693479D+02 KE= 9.471710100939D+01 Symmetry A' KE= 9.018256088515D+01 Symmetry A" KE= 4.534540124241D+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 0.005552679 0.009617522 0.035605099 2 7 0.006722489 0.011643693 -0.000186336 3 1 -0.036049320 0.006954759 -0.012430680 4 1 0.024047658 -0.027742248 -0.012430680 5 1 -0.002156341 -0.000993608 0.000331103 6 1 0.001665155 0.002884132 -0.011219608 7 1 0.000217680 -0.002364250 0.000331103 ------------------------------------------------------------------- Cartesian Forces: Max 0.036049320 RMS 0.015000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038131145 RMS 0.013818044 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=-1.35119436D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05700822 RMS(Int)= 0.00217951 Iteration 2 RMS(Cart)= 0.00137923 RMS(Int)= 0.00108954 Iteration 3 RMS(Cart)= 0.00000765 RMS(Int)= 0.00108952 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00108952 ClnCor: largest displacement from symmetrization is 4.55D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87238 -0.02505 0.00000 -0.07897 -0.07897 2.79341 R2 2.05980 0.00192 0.00000 0.00532 0.00532 2.06512 R3 2.05980 0.00688 0.00000 0.01902 0.01902 2.07883 R4 2.05980 0.00192 0.00000 0.00532 0.00532 2.06512 R5 2.02201 -0.03813 0.00000 -0.09883 -0.09883 1.92317 R6 2.02201 -0.03813 0.00000 -0.09883 -0.09883 1.92317 A1 1.91063 -0.00404 0.00000 -0.02808 -0.02874 1.88190 A2 1.91063 0.01571 0.00000 0.10012 0.09993 2.01057 A3 1.91063 -0.00404 0.00000 -0.02808 -0.02874 1.88190 A4 1.91063 -0.00379 0.00000 -0.01228 -0.01246 1.89818 A5 1.91063 -0.00004 0.00000 -0.01941 -0.02064 1.88999 A6 1.91063 -0.00379 0.00000 -0.01228 -0.01246 1.89818 A7 1.91063 -0.00141 0.00000 -0.03260 -0.03401 1.87662 A8 1.91063 -0.00141 0.00000 -0.03260 -0.03401 1.87662 A9 1.91063 -0.00402 0.00000 -0.07212 -0.07554 1.83510 D1 3.14159 0.00083 0.00000 0.03505 0.03451 -3.10708 D2 -1.04720 -0.00582 0.00000 -0.09320 -0.09176 -1.13895 D3 -1.04720 0.00333 0.00000 0.06412 0.06313 -0.98406 D4 1.04720 -0.00333 0.00000 -0.06412 -0.06313 0.98406 D5 1.04720 0.00582 0.00000 0.09320 0.09176 1.13895 D6 3.14159 -0.00083 0.00000 -0.03505 -0.03451 3.10708 Item Value Threshold Converged? Maximum Force 0.038131 0.000450 NO RMS Force 0.013818 0.000300 NO Maximum Displacement 0.119542 0.001800 NO RMS Displacement 0.057505 0.001200 NO Predicted change in Energy=-7.189952D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013612 0.023577 0.033800 2 7 0 -0.016527 -0.028625 1.510781 3 1 0 0.945547 0.021397 1.838844 4 1 0 -0.454243 0.829566 1.838844 5 1 0 -1.019270 0.006009 -0.322692 6 1 0 0.520444 0.901436 -0.393553 7 1 0 0.514839 -0.879709 -0.322692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.478210 0.000000 3 H 2.031426 1.017700 0.000000 4 H 2.031426 1.017700 1.616338 0.000000 5 H 1.092813 2.090053 2.921127 2.381122 0.000000 6 H 1.100067 2.186284 2.436960 2.436960 1.782563 7 H 1.092813 2.090053 2.381122 2.921127 1.771437 6 7 6 H 0.000000 7 H 1.782563 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 0.054361 0.709964 0.000000 2 7 0 0.054361 -0.768247 0.000000 3 1 0 -0.482937 -1.074655 0.808169 4 1 0 -0.482937 -1.074655 -0.808169 5 1 0 0.600110 1.044480 -0.885719 6 1 0 -0.941035 1.178295 0.000000 7 1 0 0.600110 1.044480 0.885719 --------------------------------------------------------------------- Rotational constants (GHZ): 101.4612102 22.6130940 21.8179181 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 41.8378754302 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= 1.27D-02 NBF= 28 12 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 28 12 Initial guess from the checkpoint file: "/scratch/webmo-13362/265040/Gau-15073.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 0.000000 0.000000 0.012340 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1223374. 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) = -95.8528274151 A.U. after 11 cycles NFock= 11 Conv=0.33D-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 -0.001914725 -0.003316401 0.009450980 2 7 0.001532531 0.002654421 -0.007609910 3 1 0.001262467 -0.000562561 0.003084721 4 1 -0.001118425 0.000812048 0.003084721 5 1 -0.000343049 -0.000107745 -0.003107914 6 1 0.000502987 0.000871199 -0.001794684 7 1 0.000078215 -0.000350961 -0.003107914 ------------------------------------------------------------------- Cartesian Forces: Max 0.009450980 RMS 0.003221596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004116424 RMS 0.002176791 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= 2.72D-01 DXNew= 5.0454D-01 8.1486D-01 Trust test= 9.31D-01 RLast= 2.72D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.04903 0.06571 0.07565 0.15106 Eigenvalues --- 0.16000 0.16000 0.16000 0.16952 0.29743 Eigenvalues --- 0.34486 0.34813 0.34818 0.37230 0.39247 RFO step: Lambda=-5.39591413D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.04831. Iteration 1 RMS(Cart)= 0.01670048 RMS(Int)= 0.00030288 Iteration 2 RMS(Cart)= 0.00021684 RMS(Int)= 0.00020612 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00020612 ClnCor: largest displacement from symmetrization is 6.32D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79341 -0.00158 0.00382 -0.01241 -0.00859 2.78482 R2 2.06512 0.00134 -0.00026 0.00416 0.00390 2.06902 R3 2.07883 0.00162 -0.00092 0.00622 0.00530 2.08413 R4 2.06512 0.00134 -0.00026 0.00416 0.00390 2.06902 R5 1.92317 0.00216 0.00477 -0.00372 0.00106 1.92423 R6 1.92317 0.00216 0.00477 -0.00372 0.00106 1.92423 A1 1.88190 0.00332 0.00139 0.01695 0.01826 1.90015 A2 2.01057 0.00035 -0.00483 0.01171 0.00682 2.01739 A3 1.88190 0.00332 0.00139 0.01695 0.01826 1.90015 A4 1.89818 -0.00220 0.00060 -0.01467 -0.01413 1.88405 A5 1.88999 -0.00275 0.00100 -0.01782 -0.01694 1.87305 A6 1.89818 -0.00220 0.00060 -0.01467 -0.01413 1.88405 A7 1.87662 0.00412 0.00164 0.02730 0.02864 1.90526 A8 1.87662 0.00412 0.00164 0.02730 0.02864 1.90526 A9 1.83510 -0.00188 0.00365 -0.00404 -0.00106 1.83403 D1 -3.10708 -0.00075 -0.00167 -0.01224 -0.01407 -3.12115 D2 -1.13895 0.00099 0.00443 0.00903 0.01368 -1.12527 D3 -0.98406 -0.00087 -0.00305 -0.01064 -0.01388 -0.99794 D4 0.98406 0.00087 0.00305 0.01064 0.01388 0.99794 D5 1.13895 -0.00099 -0.00443 -0.00903 -0.01368 1.12527 D6 3.10708 0.00075 0.00167 0.01224 0.01407 3.12115 Item Value Threshold Converged? Maximum Force 0.004116 0.000450 NO RMS Force 0.002177 0.000300 NO Maximum Displacement 0.038603 0.001800 NO RMS Displacement 0.016623 0.001200 NO Predicted change in Energy=-2.976456D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013060 0.022620 0.035754 2 7 0 -0.010272 -0.017791 1.508679 3 1 0 0.944974 0.020174 1.859272 4 1 0 -0.455015 0.828458 1.859272 5 1 0 -1.016797 0.002714 -0.335403 6 1 0 0.517705 0.896692 -0.408836 7 1 0 0.510749 -0.879215 -0.335403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.473665 0.000000 3 H 2.047850 1.018258 0.000000 4 H 2.047850 1.018258 1.616568 0.000000 5 H 1.094879 2.100989 2.943713 2.411235 0.000000 6 H 1.102873 2.189042 2.468837 2.468837 1.777438 7 H 1.094879 2.100989 2.411235 2.943713 1.763858 6 7 6 H 0.000000 7 H 1.777438 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 0.052783 0.708162 0.000000 2 7 0 0.052783 -0.765502 0.000000 3 1 0 -0.468564 -1.099755 0.808284 4 1 0 -0.468564 -1.099755 -0.808284 5 1 0 0.596436 1.062282 -0.881929 6 1 0 -0.941924 1.184488 0.000000 7 1 0 0.596436 1.062282 0.881929 --------------------------------------------------------------------- Rotational constants (GHZ): 102.5139543 22.5393568 21.7259894 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 41.8053135272 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= 1.29D-02 NBF= 28 12 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 28 12 Initial guess from the checkpoint file: "/scratch/webmo-13362/265040/Gau-15073.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002568 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1223374. 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) = -95.8531581273 A.U. after 10 cycles NFock= 10 Conv=0.36D-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 -0.000426771 -0.000739188 0.004780539 2 7 0.000422246 0.000731352 -0.004223516 3 1 0.000916022 -0.000774593 0.000180771 4 1 -0.001128829 0.000406002 0.000180771 5 1 -0.000141247 0.000095507 -0.000268916 6 1 0.000205243 0.000355491 -0.000380732 7 1 0.000153335 -0.000074570 -0.000268916 ------------------------------------------------------------------- Cartesian Forces: Max 0.004780539 RMS 0.001473466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003872627 RMS 0.000931720 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= -3.31D-04 DEPred=-2.98D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 6.58D-02 DXNew= 8.4853D-01 1.9742D-01 Trust test= 1.11D+00 RLast= 6.58D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.04158 0.06434 0.07399 0.13217 Eigenvalues --- 0.16000 0.16000 0.16106 0.16874 0.31785 Eigenvalues --- 0.34777 0.34813 0.35534 0.37230 0.38784 RFO step: Lambda=-9.13481911D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.18601. Iteration 1 RMS(Cart)= 0.00486983 RMS(Int)= 0.00009261 Iteration 2 RMS(Cart)= 0.00003971 RMS(Int)= 0.00008422 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008422 ClnCor: largest displacement from symmetrization is 2.74D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78482 -0.00387 -0.00160 -0.01635 -0.01795 2.76687 R2 2.06902 0.00022 0.00073 0.00073 0.00146 2.07048 R3 2.08413 0.00053 0.00099 0.00198 0.00297 2.08709 R4 2.06902 0.00022 0.00073 0.00073 0.00146 2.07048 R5 1.92423 0.00089 0.00020 0.00115 0.00135 1.92557 R6 1.92423 0.00089 0.00020 0.00115 0.00135 1.92557 A1 1.90015 0.00023 0.00340 0.00080 0.00417 1.90432 A2 2.01739 0.00012 0.00127 0.00224 0.00349 2.02088 A3 1.90015 0.00023 0.00340 0.00080 0.00417 1.90432 A4 1.88405 -0.00024 -0.00263 -0.00188 -0.00452 1.87952 A5 1.87305 -0.00013 -0.00315 -0.00029 -0.00348 1.86957 A6 1.88405 -0.00024 -0.00263 -0.00188 -0.00452 1.87952 A7 1.90526 0.00003 0.00533 0.00247 0.00767 1.91292 A8 1.90526 0.00003 0.00533 0.00247 0.00767 1.91292 A9 1.83403 0.00054 -0.00020 0.01101 0.01054 1.84457 D1 -3.12115 -0.00029 -0.00262 -0.00759 -0.01028 -3.13143 D2 -1.12527 0.00039 0.00254 0.00814 0.01078 -1.11450 D3 -0.99794 -0.00034 -0.00258 -0.00787 -0.01053 -1.00847 D4 0.99794 0.00034 0.00258 0.00787 0.01053 1.00847 D5 1.12527 -0.00039 -0.00254 -0.00814 -0.01078 1.11450 D6 3.12115 0.00029 0.00262 0.00759 0.01028 3.13143 Item Value Threshold Converged? Maximum Force 0.003873 0.000450 NO RMS Force 0.000932 0.000300 NO Maximum Displacement 0.009696 0.001800 NO RMS Displacement 0.004868 0.001200 NO Predicted change in Energy=-5.303348D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013451 0.023297 0.039984 2 7 0 -0.007515 -0.013016 1.503548 3 1 0 0.946679 0.015492 1.859921 4 1 0 -0.459924 0.827594 1.859921 5 1 0 -1.016153 0.002812 -0.334110 6 1 0 0.517352 0.896080 -0.411821 7 1 0 0.510512 -0.878608 -0.334110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464165 0.000000 3 H 2.045275 1.018970 0.000000 4 H 2.045275 1.018970 1.624205 0.000000 5 H 1.095650 2.096328 2.943917 2.409031 0.000000 6 H 1.104443 2.184166 2.473979 2.473979 1.776402 7 H 1.095650 2.096328 2.409031 2.943917 1.762841 6 7 6 H 0.000000 7 H 1.776402 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 0.051775 0.703519 0.000000 2 7 0 0.051775 -0.760646 0.000000 3 1 0 -0.460010 -1.102503 0.812102 4 1 0 -0.460010 -1.102503 -0.812102 5 1 0 0.594812 1.062208 -0.881420 6 1 0 -0.942676 1.184000 0.000000 7 1 0 0.594812 1.062208 0.881420 --------------------------------------------------------------------- Rotational constants (GHZ): 102.6883028 22.7339670 21.8785880 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 41.9038898318 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= 1.27D-02 NBF= 28 12 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 28 12 Initial guess from the checkpoint file: "/scratch/webmo-13362/265040/Gau-15073.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000832 Ang= -0.10 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=1223374. 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) = -95.8532083032 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 -0.000102441 -0.000177434 -0.000599758 2 7 0.000197139 0.000341456 0.000737913 3 1 -0.000191825 -0.000108823 -0.000070398 4 1 0.000001669 -0.000220537 -0.000070398 5 1 0.000037368 0.000063823 0.000036096 6 1 0.000021502 0.000037242 -0.000069551 7 1 0.000036588 0.000064273 0.000036096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737913 RMS 0.000241925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000597471 RMS 0.000152101 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= -5.02D-05 DEPred=-5.30D-05 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 3.65D-02 DXNew= 8.4853D-01 1.0952D-01 Trust test= 9.46D-01 RLast= 3.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.03709 0.06390 0.07341 0.13724 Eigenvalues --- 0.16000 0.16000 0.16120 0.17172 0.32897 Eigenvalues --- 0.34813 0.34819 0.36294 0.37230 0.39468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.94468309D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93922 0.06078 Iteration 1 RMS(Cart)= 0.00070708 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000209 ClnCor: largest displacement from symmetrization is 4.14D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76687 0.00060 0.00109 0.00070 0.00179 2.76866 R2 2.07048 -0.00005 -0.00009 -0.00008 -0.00017 2.07031 R3 2.08709 0.00007 -0.00018 0.00033 0.00015 2.08724 R4 2.07048 -0.00005 -0.00009 -0.00008 -0.00017 2.07031 R5 1.92557 -0.00021 -0.00008 -0.00045 -0.00054 1.92504 R6 1.92557 -0.00021 -0.00008 -0.00045 -0.00054 1.92504 A1 1.90432 -0.00003 -0.00025 -0.00006 -0.00031 1.90401 A2 2.02088 0.00006 -0.00021 0.00040 0.00019 2.02107 A3 1.90432 -0.00003 -0.00025 -0.00006 -0.00031 1.90401 A4 1.87952 -0.00003 0.00027 -0.00042 -0.00015 1.87938 A5 1.86957 0.00006 0.00021 0.00059 0.00080 1.87038 A6 1.87952 -0.00003 0.00027 -0.00042 -0.00015 1.87938 A7 1.91292 0.00003 -0.00047 0.00082 0.00036 1.91328 A8 1.91292 0.00003 -0.00047 0.00082 0.00036 1.91328 A9 1.84457 0.00005 -0.00064 0.00201 0.00138 1.84595 D1 -3.13143 -0.00003 0.00062 -0.00135 -0.00073 -3.13216 D2 -1.11450 0.00007 -0.00065 0.00200 0.00134 -1.11316 D3 -1.00847 -0.00005 0.00064 -0.00167 -0.00103 -1.00950 D4 1.00847 0.00005 -0.00064 0.00167 0.00103 1.00950 D5 1.11450 -0.00007 0.00065 -0.00200 -0.00134 1.11316 D6 3.13143 0.00003 -0.00062 0.00135 0.00073 3.13216 Item Value Threshold Converged? Maximum Force 0.000597 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.002029 0.001800 NO RMS Displacement 0.000707 0.001200 YES Predicted change in Energy=-9.172993D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013474 0.023338 0.039486 2 7 0 -0.007246 -0.012551 1.504012 3 1 0 0.946657 0.015056 1.860425 4 1 0 -0.460290 0.827356 1.860425 5 1 0 -1.016236 0.003046 -0.334060 6 1 0 0.517288 0.895970 -0.412895 7 1 0 0.510756 -0.878563 -0.334060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.465112 0.000000 3 H 2.046147 1.018687 0.000000 4 H 2.046147 1.018687 1.624602 0.000000 5 H 1.095560 2.096858 2.944292 2.409218 0.000000 6 H 1.104520 2.185196 2.475551 2.475551 1.776295 7 H 1.095560 2.096858 2.409218 2.944292 1.763219 6 7 6 H 0.000000 7 H 1.776295 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 0.051686 0.704047 0.000000 2 7 0 0.051686 -0.761065 0.000000 3 1 0 -0.459054 -1.103169 0.812301 4 1 0 -0.459054 -1.103169 -0.812301 5 1 0 0.594467 1.062384 -0.881609 6 1 0 -0.942744 1.184748 0.000000 7 1 0 0.594467 1.062384 0.881609 --------------------------------------------------------------------- Rotational constants (GHZ): 102.7077504 22.7128137 21.8556171 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 41.8929028883 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= 1.27D-02 NBF= 28 12 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 28 12 Initial guess from the checkpoint file: "/scratch/webmo-13362/265040/Gau-15073.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=1223374. 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) = -95.8532092334 A.U. after 7 cycles NFock= 7 Conv=0.38D-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 -0.000032063 -0.000055535 -0.000028431 2 7 0.000028191 0.000048829 0.000002981 3 1 -0.000018874 -0.000010143 -0.000014607 4 1 0.000000653 -0.000021417 -0.000014607 5 1 0.000009106 0.000011919 0.000018713 6 1 0.000007218 0.000012503 0.000017237 7 1 0.000005769 0.000013845 0.000018713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055535 RMS 0.000023000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033350 RMS 0.000015638 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= -9.30D-07 DEPred=-9.17D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.70D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00230 0.03589 0.06392 0.07149 0.13441 Eigenvalues --- 0.16000 0.16000 0.16136 0.17497 0.33336 Eigenvalues --- 0.34577 0.34813 0.37230 0.37869 0.39096 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.17351052D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04147 -0.03713 -0.00435 Iteration 1 RMS(Cart)= 0.00009900 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000020 ClnCor: largest displacement from symmetrization is 5.40D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76866 -0.00003 0.00000 -0.00004 -0.00004 2.76862 R2 2.07031 -0.00002 0.00000 -0.00005 -0.00005 2.07026 R3 2.08724 0.00001 0.00002 0.00001 0.00003 2.08727 R4 2.07031 -0.00002 0.00000 -0.00005 -0.00005 2.07026 R5 1.92504 -0.00002 -0.00002 -0.00007 -0.00008 1.92496 R6 1.92504 -0.00002 -0.00002 -0.00007 -0.00008 1.92496 A1 1.90401 -0.00001 0.00001 -0.00002 -0.00002 1.90399 A2 2.02107 -0.00003 0.00002 -0.00028 -0.00025 2.02082 A3 1.90401 -0.00001 0.00001 -0.00002 -0.00002 1.90399 A4 1.87938 0.00001 -0.00003 0.00007 0.00004 1.87942 A5 1.87038 0.00002 0.00002 0.00023 0.00025 1.87063 A6 1.87938 0.00001 -0.00003 0.00007 0.00004 1.87942 A7 1.91328 -0.00001 0.00005 -0.00002 0.00003 1.91331 A8 1.91328 -0.00001 0.00005 -0.00002 0.00003 1.91331 A9 1.84595 0.00001 0.00010 0.00006 0.00017 1.84612 D1 -3.13216 0.00001 -0.00007 0.00010 0.00002 -3.13214 D2 -1.11316 0.00001 0.00010 0.00016 0.00026 -1.11290 D3 -1.00950 0.00000 -0.00009 -0.00003 -0.00012 -1.00962 D4 1.00950 0.00000 0.00009 0.00003 0.00012 1.00962 D5 1.11316 -0.00001 -0.00010 -0.00016 -0.00026 1.11290 D6 3.13216 -0.00001 0.00007 -0.00010 -0.00002 3.13214 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000240 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-1.564535D-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) 109.0917 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.7988 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.0917 -DE/DX = 0.0 ! ! A4 A(5,1,6) 107.6803 -DE/DX = 0.0 ! ! A5 A(5,1,7) 107.1648 -DE/DX = 0.0 ! ! A6 A(6,1,7) 107.6803 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.6229 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.6229 -DE/DX = 0.0 ! ! A9 A(3,2,4) 105.7651 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -179.4595 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -63.7793 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -57.8401 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 57.8401 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 63.7793 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) 179.4595 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013474 0.023338 0.039486 2 7 0 -0.007246 -0.012551 1.504012 3 1 0 0.946657 0.015056 1.860425 4 1 0 -0.460290 0.827356 1.860425 5 1 0 -1.016236 0.003046 -0.334060 6 1 0 0.517288 0.895970 -0.412895 7 1 0 0.510756 -0.878563 -0.334060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.465112 0.000000 3 H 2.046147 1.018687 0.000000 4 H 2.046147 1.018687 1.624602 0.000000 5 H 1.095560 2.096858 2.944292 2.409218 0.000000 6 H 1.104520 2.185196 2.475551 2.475551 1.776295 7 H 1.095560 2.096858 2.409218 2.944292 1.763219 6 7 6 H 0.000000 7 H 1.776295 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 0.051686 0.704047 0.000000 2 7 0 0.051686 -0.761065 0.000000 3 1 0 -0.459054 -1.103169 0.812301 4 1 0 -0.459054 -1.103169 -0.812301 5 1 0 0.594467 1.062384 -0.881609 6 1 0 -0.942744 1.184748 0.000000 7 1 0 0.594467 1.062384 0.881609 --------------------------------------------------------------------- Rotational constants (GHZ): 102.7077504 22.7128137 21.8556171 ********************************************************************** 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 -0.48321 Alpha occ. eigenvalues -- -0.43391 -0.39526 -0.36360 -0.22874 Alpha virt. eigenvalues -- 0.08448 0.14004 0.15338 0.17688 0.18397 Alpha virt. eigenvalues -- 0.23944 0.54704 0.56485 0.58992 0.73609 Alpha virt. eigenvalues -- 0.74471 0.79822 0.86044 0.91350 0.92355 Alpha virt. eigenvalues -- 0.92618 0.96794 1.06115 1.38649 1.52394 Alpha virt. eigenvalues -- 1.55436 1.88200 2.03027 2.06597 2.17026 Alpha virt. eigenvalues -- 2.31574 2.36304 2.44654 2.65630 3.75974 Alpha virt. eigenvalues -- 4.24301 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.919593 0.328595 -0.040107 -0.040107 0.385685 0.369765 2 N 0.328595 6.870135 0.315320 0.315320 -0.039113 -0.045830 3 H -0.040107 0.315320 0.467535 -0.034851 0.006030 -0.004451 4 H -0.040107 0.315320 -0.034851 0.467535 -0.003677 -0.004451 5 H 0.385685 -0.039113 0.006030 -0.003677 0.568911 -0.043612 6 H 0.369765 -0.045830 -0.004451 -0.004451 -0.043612 0.651854 7 H 0.385685 -0.039113 -0.003677 0.006030 -0.027069 -0.043612 7 1 C 0.385685 2 N -0.039113 3 H -0.003677 4 H 0.006030 5 H -0.027069 6 H -0.043612 7 H 0.568911 Mulliken charges: 1 1 C -0.309108 2 N -0.705315 3 H 0.294199 4 H 0.294199 5 H 0.152844 6 H 0.120336 7 H 0.152844 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116916 2 N -0.116916 Electronic spatial extent (au): = 95.1298 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4303 Y= 0.3433 Z= 0.0000 Tot= 1.4709 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.6767 YY= -14.0871 ZZ= -12.4940 XY= 2.2444 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9241 YY= -0.3345 ZZ= 1.2586 XY= 2.2444 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4348 YYY= -2.3266 ZZZ= 0.0000 XYY= -2.4225 XXY= 0.0090 XXZ= 0.0000 XZZ= -0.5386 YZZ= -1.8848 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.5027 YYYY= -74.7471 ZZZZ= -22.8861 XXXY= -0.9360 XXXZ= 0.0000 YYYX= 1.4454 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -16.4504 XXZZ= -7.3621 YYZZ= -14.4998 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.1195 N-N= 4.189290288834D+01 E-N=-3.062780851496D+02 KE= 9.491695574436D+01 Symmetry A' KE= 9.027084259639D+01 Symmetry A" KE= 4.646113147973D+00 B after Tr= -0.009898 -0.017144 -0.009413 Rot= 0.999986 0.004549 -0.002627 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=1.46511229 B2=1.01868662 B3=1.01868662 B4=1.09555996 B5=1.10452021 B6=1.09555996 A1=109.6229095 A2=109.6229095 A3=109.0917314 A4=115.79880595 A5=109.0917314 D1=115.68018423 D2=-179.45945801 D3=-57.84009211 D4=63.77927378 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C1H5N1\BESSELMAN\23-May-2018 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\CH5N methyl amine\\0 ,1\C,0.0173843851,0.0301106382,0.0388283894\N,-0.003335627,-0.00577747 55,1.5033545016\H,0.9505669797,0.0218288022,1.8597673798\H,-0.45637919 26,0.8341295535,1.8597673798\H,-1.0123257659,0.0098191633,-0.334717964 2\H,0.5211988061,0.9027428129,-0.4135531097\H,0.5146665278,-0.87179024 85,-0.3347179642\\Version=EM64L-G09RevD.01\State=1-A'\HF=-95.8532092\R MSD=3.832e-09\RMSF=2.300e-05\Dipole=0.2831538,0.4904367,-0.1190948\Qua drupole=0.5065389,-0.3518546,-0.1546842,-0.7433905,0.8267793,1.4320237 \PG=CS [SG(C1H1N1),X(H4)]\\@ LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 0 hours 0 minutes 12.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 23 06:10:44 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/265040/Gau-15073.chk" ----------------- CH5N methyl amine ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0134739171,0.023337509,0.0394862067 N,0,-0.007246095,-0.0125506047,1.5040123188 H,0,0.9466565117,0.015055673,1.8604251971 H,0,-0.4602896606,0.8273564243,1.8604251971 H,0,-1.0162362339,0.0030460341,-0.334060147 H,0,0.5172883381,0.8959696837,-0.4128952924 H,0,0.5107560598,-0.8785633778,-0.334060147 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) 109.0917 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 115.7988 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 109.0917 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 107.6803 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 107.1648 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 107.6803 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.6229 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 109.6229 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 105.7651 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -179.4595 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) -63.7793 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) -57.8401 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 57.8401 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,3) 63.7793 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,4) 179.4595 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013474 0.023338 0.039486 2 7 0 -0.007246 -0.012551 1.504012 3 1 0 0.946657 0.015056 1.860425 4 1 0 -0.460290 0.827356 1.860425 5 1 0 -1.016236 0.003046 -0.334060 6 1 0 0.517288 0.895970 -0.412895 7 1 0 0.510756 -0.878563 -0.334060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.465112 0.000000 3 H 2.046147 1.018687 0.000000 4 H 2.046147 1.018687 1.624602 0.000000 5 H 1.095560 2.096858 2.944292 2.409218 0.000000 6 H 1.104520 2.185196 2.475551 2.475551 1.776295 7 H 1.095560 2.096858 2.409218 2.944292 1.763219 6 7 6 H 0.000000 7 H 1.776295 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 0.051686 0.704047 0.000000 2 7 0 0.051686 -0.761065 0.000000 3 1 0 -0.459054 -1.103169 0.812301 4 1 0 -0.459054 -1.103169 -0.812301 5 1 0 0.594467 1.062384 -0.881609 6 1 0 -0.942744 1.184748 0.000000 7 1 0 0.594467 1.062384 0.881609 --------------------------------------------------------------------- Rotational constants (GHZ): 102.7077504 22.7128137 21.8556171 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 41.8929028883 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= 1.27D-02 NBF= 28 12 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 28 12 Initial guess from the checkpoint file: "/scratch/webmo-13362/265040/Gau-15073.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=1223374. 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) = -95.8532092334 A.U. after 1 cycles NFock= 1 Conv=0.79D-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=1199954. 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= 4.89D-09 1.46D-05. 5 vectors produced by pass 5 Test12= 1.55D-15 5.56D-09 XBig12= 2.67D-12 4.30D-07. 1 vectors produced by pass 6 Test12= 1.55D-15 5.56D-09 XBig12= 1.13D-15 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 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 -0.48321 Alpha occ. eigenvalues -- -0.43391 -0.39526 -0.36360 -0.22874 Alpha virt. eigenvalues -- 0.08448 0.14004 0.15338 0.17688 0.18397 Alpha virt. eigenvalues -- 0.23944 0.54704 0.56485 0.58992 0.73609 Alpha virt. eigenvalues -- 0.74471 0.79822 0.86044 0.91350 0.92355 Alpha virt. eigenvalues -- 0.92618 0.96794 1.06115 1.38649 1.52394 Alpha virt. eigenvalues -- 1.55436 1.88200 2.03027 2.06597 2.17026 Alpha virt. eigenvalues -- 2.31574 2.36304 2.44654 2.65630 3.75974 Alpha virt. eigenvalues -- 4.24301 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.919592 0.328595 -0.040107 -0.040107 0.385685 0.369765 2 N 0.328595 6.870135 0.315320 0.315320 -0.039113 -0.045830 3 H -0.040107 0.315320 0.467535 -0.034851 0.006030 -0.004451 4 H -0.040107 0.315320 -0.034851 0.467535 -0.003677 -0.004451 5 H 0.385685 -0.039113 0.006030 -0.003677 0.568911 -0.043612 6 H 0.369765 -0.045830 -0.004451 -0.004451 -0.043612 0.651854 7 H 0.385685 -0.039113 -0.003677 0.006030 -0.027069 -0.043612 7 1 C 0.385685 2 N -0.039113 3 H -0.003677 4 H 0.006030 5 H -0.027069 6 H -0.043612 7 H 0.568911 Mulliken charges: 1 1 C -0.309108 2 N -0.705315 3 H 0.294199 4 H 0.294199 5 H 0.152844 6 H 0.120336 7 H 0.152844 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116916 2 N -0.116916 APT charges: 1 1 C 0.370321 2 N -0.422099 3 H 0.116710 4 H 0.116710 5 H -0.034171 6 H -0.113300 7 H -0.034171 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.188679 2 N -0.188679 Electronic spatial extent (au): = 95.1298 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4303 Y= 0.3433 Z= 0.0000 Tot= 1.4709 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.6767 YY= -14.0871 ZZ= -12.4940 XY= 2.2444 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9241 YY= -0.3345 ZZ= 1.2586 XY= 2.2444 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4348 YYY= -2.3266 ZZZ= 0.0000 XYY= -2.4225 XXY= 0.0090 XXZ= 0.0000 XZZ= -0.5386 YZZ= -1.8848 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.5027 YYYY= -74.7471 ZZZZ= -22.8861 XXXY= -0.9360 XXXZ= 0.0000 YYYX= 1.4454 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -16.4504 XXZZ= -7.3621 YYZZ= -14.4998 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.1195 N-N= 4.189290288834D+01 E-N=-3.062780850604D+02 KE= 9.491695571476D+01 Symmetry A' KE= 9.027084258280D+01 Symmetry A" KE= 4.646113131961D+00 Exact polarizability: 16.721 1.038 20.967 0.000 0.000 19.466 Approx polarizability: 20.900 0.884 24.772 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 --- 0.0002 0.0007 0.0009 9.4144 25.3206 38.2586 Low frequencies --- 334.2984 879.2713 988.9583 Diagonal vibrational polarizability: 2.7531174 4.2346466 10.9467697 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 -- 334.2645 879.2711 988.9574 Red. masses -- 1.0313 1.2499 1.0524 Frc consts -- 0.0679 0.5693 0.6064 IR Inten -- 44.9249 169.4893 0.0003 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 -- 1070.2592 1193.9690 1372.3596 Red. masses -- 3.2253 1.4015 1.3396 Frc consts -- 2.1767 1.1771 1.4865 IR Inten -- 6.9959 8.2063 0.1184 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 0.01 0.19 -0.19 0.09 -0.06 0.55 0.10 4 1 0.07 -0.39 -0.01 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 -- 1486.0034 1528.6361 1547.2281 Red. masses -- 1.1641 1.0569 1.0348 Frc consts -- 1.5146 1.4551 1.4595 IR Inten -- 3.1576 8.3144 1.9430 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.11 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 0.31 0.35 -0.36 0.05 6 1 -0.19 -0.38 0.00 -0.25 -0.47 0.00 0.00 0.00 0.69 7 1 -0.08 -0.54 0.31 0.51 -0.01 -0.31 -0.35 0.36 0.05 10 11 12 A' A' A' Frequencies -- 1704.1436 2971.1719 3079.1650 Red. masses -- 1.0843 1.0602 1.0736 Frc consts -- 1.8552 5.5145 5.9975 IR Inten -- 21.1110 102.9874 42.0885 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 -- 3118.9638 3465.8707 3549.0618 Red. masses -- 1.1037 1.0497 1.0923 Frc consts -- 6.3257 7.4295 8.1065 IR Inten -- 36.5314 2.4610 0.8659 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 -- 17.571617 79.459165 82.575623 X 0.059297 0.000000 0.998240 Y 0.998240 0.000000 -0.059297 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 4.92919 1.09004 1.04890 Rotational constants (GHZ): 102.70775 22.71281 21.85562 Zero-point vibrational energy 169207.7 (Joules/Mol) 40.44162 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 480.93 1265.07 1422.89 1539.86 1717.85 (Kelvin) 1974.52 2138.02 2199.36 2226.11 2451.88 4274.85 4430.23 4487.49 4986.61 5106.30 Zero-point correction= 0.064448 (Hartree/Particle) Thermal correction to Energy= 0.067825 Thermal correction to Enthalpy= 0.068770 Thermal correction to Gibbs Free Energy= 0.041557 Sum of electronic and zero-point Energies= -95.788761 Sum of electronic and thermal Energies= -95.785384 Sum of electronic and thermal Enthalpies= -95.784440 Sum of electronic and thermal Free Energies= -95.811652 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.561 9.365 57.274 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.231 Rotational 0.889 2.981 19.384 Vibrational 40.784 3.403 1.659 Vibration 1 0.716 1.607 1.239 Q Log10(Q) Ln(Q) Total Bot 0.767634D-19 -19.114846 -44.013559 Total V=0 0.338090D+11 10.529032 24.243993 Vib (Bot) 0.293778D-29 -29.531980 -67.999897 Vib (Bot) 1 0.557505D+00 -0.253751 -0.584284 Vib (V=0) 0.129389D+01 0.111898 0.257655 Vib (V=0) 1 0.124887D+01 0.096519 0.222242 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.679804D+07 6.832384 15.732145 Rotational 0.384371D+04 3.584750 8.254192 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032068 -0.000055543 -0.000028427 2 7 0.000028190 0.000048826 0.000002970 3 1 -0.000018870 -0.000010142 -0.000014604 4 1 0.000000652 -0.000021413 -0.000014604 5 1 0.000009109 0.000011919 0.000018715 6 1 0.000007220 0.000012505 0.000017237 7 1 0.000005768 0.000013849 0.000018715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055543 RMS 0.000023001 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033352 RMS 0.000015638 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00286 0.03461 0.06444 0.06680 0.13121 Eigenvalues --- 0.14850 0.15060 0.18294 0.20812 0.31295 Eigenvalues --- 0.33806 0.33928 0.37577 0.43927 0.44185 Angle between quadratic step and forces= 42.69 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009867 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.75D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76866 -0.00003 0.00000 -0.00005 -0.00005 2.76862 R2 2.07031 -0.00002 0.00000 -0.00006 -0.00006 2.07025 R3 2.08724 0.00001 0.00000 0.00003 0.00003 2.08727 R4 2.07031 -0.00002 0.00000 -0.00006 -0.00006 2.07025 R5 1.92504 -0.00002 0.00000 -0.00007 -0.00007 1.92497 R6 1.92504 -0.00002 0.00000 -0.00007 -0.00007 1.92497 A1 1.90401 -0.00001 0.00000 -0.00003 -0.00003 1.90398 A2 2.02107 -0.00003 0.00000 -0.00023 -0.00023 2.02084 A3 1.90401 -0.00001 0.00000 -0.00003 -0.00003 1.90398 A4 1.87938 0.00001 0.00000 0.00004 0.00004 1.87942 A5 1.87038 0.00002 0.00000 0.00026 0.00026 1.87063 A6 1.87938 0.00001 0.00000 0.00004 0.00004 1.87942 A7 1.91328 -0.00001 0.00000 0.00003 0.00003 1.91331 A8 1.91328 -0.00001 0.00000 0.00003 0.00003 1.91331 A9 1.84595 0.00001 0.00000 0.00019 0.00019 1.84614 D1 -3.13216 0.00001 0.00000 0.00000 0.00000 -3.13215 D2 -1.11316 0.00001 0.00000 0.00027 0.00027 -1.11289 D3 -1.00950 0.00000 0.00000 -0.00013 -0.00013 -1.00963 D4 1.00950 0.00000 0.00000 0.00013 0.00013 1.00963 D5 1.11316 -0.00001 0.00000 -0.00027 -0.00027 1.11289 D6 3.13216 -0.00001 0.00000 0.00000 0.00000 3.13215 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000200 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-1.577928D-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) 109.0917 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.7988 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.0917 -DE/DX = 0.0 ! ! A4 A(5,1,6) 107.6803 -DE/DX = 0.0 ! ! A5 A(5,1,7) 107.1648 -DE/DX = 0.0 ! ! A6 A(6,1,7) 107.6803 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.6229 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.6229 -DE/DX = 0.0 ! ! A9 A(3,2,4) 105.7651 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -179.4595 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -63.7793 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -57.8401 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 57.8401 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 63.7793 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 23 06:10:54 2018.