Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/387889/Gau-2916.inp" -scrdir="/scratch/webmo-1704971/387889/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2917. 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 18-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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=4,6=6,7=112,11=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; --------------------- C2H7N ethylamine anti --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 H 3 B3 2 A2 1 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 H 2 B7 1 A6 5 D5 0 H 2 B8 1 A7 5 D6 0 H 3 B9 4 A8 2 D7 0 Variables: B1 1.53104 B2 1.46563 B3 1.01367 B4 1.09425 B5 1.09408 B6 1.09408 B7 1.09367 B8 1.09367 B9 1.01367 A1 116.05637 A2 110.87095 A3 111.14761 A4 111.04929 A5 111.04929 A6 109.73677 A7 109.73677 A8 109.75643 D1 61.08857 D2 180. D3 -59.96005 D4 59.96005 D5 -58.08501 D6 58.08501 D7 122.82476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.531 estimate D2E/DX2 ! ! R2 R(1,5) 1.0943 estimate D2E/DX2 ! ! R3 R(1,6) 1.0941 estimate D2E/DX2 ! ! R4 R(1,7) 1.0941 estimate D2E/DX2 ! ! R5 R(2,3) 1.4656 estimate D2E/DX2 ! ! R6 R(2,8) 1.0937 estimate D2E/DX2 ! ! R7 R(2,9) 1.0937 estimate D2E/DX2 ! ! R8 R(3,4) 1.0137 estimate D2E/DX2 ! ! R9 R(3,10) 1.0137 estimate D2E/DX2 ! ! A1 A(2,1,5) 111.1476 estimate D2E/DX2 ! ! A2 A(2,1,6) 111.0493 estimate D2E/DX2 ! ! A3 A(2,1,7) 111.0493 estimate D2E/DX2 ! ! A4 A(5,1,6) 107.8278 estimate D2E/DX2 ! ! A5 A(5,1,7) 107.8278 estimate D2E/DX2 ! ! A6 A(6,1,7) 107.7848 estimate D2E/DX2 ! ! A7 A(1,2,3) 116.0564 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.7368 estimate D2E/DX2 ! ! A9 A(1,2,9) 109.7368 estimate D2E/DX2 ! ! A10 A(3,2,8) 107.3791 estimate D2E/DX2 ! ! A11 A(3,2,9) 107.3791 estimate D2E/DX2 ! ! A12 A(8,2,9) 106.0633 estimate D2E/DX2 ! ! A13 A(2,3,4) 110.871 estimate D2E/DX2 ! ! A14 A(2,3,10) 110.871 estimate D2E/DX2 ! ! A15 A(4,3,10) 109.7564 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(5,1,2,8) -58.085 estimate D2E/DX2 ! ! D3 D(5,1,2,9) 58.085 estimate D2E/DX2 ! ! D4 D(6,1,2,3) -59.96 estimate D2E/DX2 ! ! D5 D(6,1,2,8) 61.9549 estimate D2E/DX2 ! ! D6 D(6,1,2,9) 178.125 estimate D2E/DX2 ! ! D7 D(7,1,2,3) 59.96 estimate D2E/DX2 ! ! D8 D(7,1,2,8) -178.125 estimate D2E/DX2 ! ! D9 D(7,1,2,9) -61.9549 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 61.0886 estimate D2E/DX2 ! ! D11 D(1,2,3,10) -61.0886 estimate D2E/DX2 ! ! D12 D(8,2,3,4) -62.0673 estimate D2E/DX2 ! ! D13 D(8,2,3,10) 175.7556 estimate D2E/DX2 ! ! D14 D(9,2,3,4) -175.7556 estimate D2E/DX2 ! ! D15 D(9,2,3,10) 62.0673 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= 49 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.531037 3 7 0 1.316669 0.000000 2.174823 4 1 0 1.842237 0.829110 1.922085 5 1 0 -1.020560 0.000000 -0.394776 6 1 0 0.511152 0.883917 -0.392961 7 1 0 0.511152 -0.883917 -0.392961 8 1 0 -0.544215 0.873807 1.900368 9 1 0 -0.544215 -0.873807 1.900368 10 1 0 1.842237 -0.829110 1.922085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531037 0.000000 3 N 2.542336 1.465632 0.000000 4 H 2.788489 2.057712 1.013668 0.000000 5 H 1.094254 2.179518 3.473540 3.775033 0.000000 6 H 1.094077 2.178153 2.832610 2.670997 1.768461 7 H 1.094077 2.178153 2.832610 3.172647 1.768461 8 H 2.161275 1.093670 2.074066 2.386969 2.501626 9 H 2.161275 1.093670 2.074066 2.931817 2.501626 10 H 2.788489 2.057712 1.013668 1.658221 3.775033 6 7 8 9 10 6 H 0.000000 7 H 1.767835 0.000000 8 H 2.524531 3.076159 0.000000 9 H 3.076159 2.524531 1.747615 0.000000 10 H 3.172647 2.670997 2.931817 2.386969 0.000000 Stoichiometry C2H7N Framework group CS[SG(C2HN),X(H6)] Deg. of freedom 14 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 1.221252 -0.353705 -0.000000 2 6 0 0.000000 0.569667 0.000000 3 7 0 -1.307612 -0.092322 0.000000 4 1 0 -1.422983 -0.663976 0.829110 5 1 0 2.151653 0.222268 -0.000000 6 1 0 1.226426 -0.998428 0.883917 7 1 0 1.226426 -0.998428 -0.883917 8 1 0 0.033615 1.226512 0.873807 9 1 0 0.033615 1.226512 -0.873807 10 1 0 -1.422983 -0.663976 -0.829110 --------------------------------------------------------------------- Rotational constants (GHZ): 32.1867534 8.6638485 7.7709460 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 86 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 80 symmetry adapted basis functions of A' symmetry. There are 43 symmetry adapted basis functions of A" symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.6178407406 Hartrees. NAtoms= 10 NActive= 10 NUniq= 7 SFac= 2.04D+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= 123 RedAO= T EigKep= 1.40D-04 NBF= 80 43 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 80 43 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (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=44390663. 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) = -135.224035280 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0048 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (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 -- -14.29170 -10.19190 -10.15937 -0.88166 -0.73148 Alpha occ. eigenvalues -- -0.61292 -0.50480 -0.44300 -0.41843 -0.40933 Alpha occ. eigenvalues -- -0.36557 -0.34406 -0.24129 Alpha virt. eigenvalues -- 0.00166 0.02783 0.03338 0.03747 0.07058 Alpha virt. eigenvalues -- 0.07790 0.08149 0.09222 0.11448 0.12957 Alpha virt. eigenvalues -- 0.14738 0.16424 0.18466 0.18649 0.19507 Alpha virt. eigenvalues -- 0.21074 0.21762 0.23649 0.24221 0.26811 Alpha virt. eigenvalues -- 0.30125 0.38766 0.42252 0.44399 0.46052 Alpha virt. eigenvalues -- 0.48334 0.53273 0.54672 0.58146 0.58583 Alpha virt. eigenvalues -- 0.61049 0.61829 0.65129 0.67451 0.70210 Alpha virt. eigenvalues -- 0.70943 0.74818 0.76660 0.80168 0.81868 Alpha virt. eigenvalues -- 0.90321 0.90996 0.95317 1.04963 1.06205 Alpha virt. eigenvalues -- 1.10624 1.15411 1.19452 1.24234 1.26152 Alpha virt. eigenvalues -- 1.35633 1.36918 1.43592 1.48885 1.51023 Alpha virt. eigenvalues -- 1.60452 1.68563 1.70657 1.73109 1.78500 Alpha virt. eigenvalues -- 1.83875 1.91468 1.93429 1.98490 2.13795 Alpha virt. eigenvalues -- 2.18136 2.18299 2.24326 2.32104 2.33501 Alpha virt. eigenvalues -- 2.35888 2.36082 2.41708 2.44091 2.53602 Alpha virt. eigenvalues -- 2.57295 2.64259 2.67070 2.70369 2.74801 Alpha virt. eigenvalues -- 2.75528 2.78981 2.88086 3.10671 3.24604 Alpha virt. eigenvalues -- 3.24853 3.31958 3.38419 3.38786 3.44293 Alpha virt. eigenvalues -- 3.49035 3.51352 3.54622 3.58228 3.65545 Alpha virt. eigenvalues -- 4.09640 4.21764 4.24124 4.24470 4.43836 Alpha virt. eigenvalues -- 4.78057 4.87532 4.97549 5.06739 5.08800 Alpha virt. eigenvalues -- 5.23084 5.28995 23.89528 24.00836 35.62797 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.992539 0.278863 -0.057892 0.002313 0.407469 0.419538 2 C 0.278863 4.904030 0.242690 -0.033867 -0.040422 -0.039500 3 N -0.057892 0.242690 6.587235 0.393224 0.016922 -0.012410 4 H 0.002313 -0.033867 0.393224 0.484450 -0.000655 0.004661 5 H 0.407469 -0.040422 0.016922 -0.000655 0.575057 -0.030761 6 H 0.419538 -0.039500 -0.012410 0.004661 -0.030761 0.587490 7 H 0.419538 -0.039500 -0.012410 -0.000754 -0.030761 -0.036233 8 H -0.041036 0.418099 -0.038262 -0.010619 -0.004503 -0.007864 9 H -0.041036 0.418099 -0.038262 0.008737 -0.004503 0.008070 10 H 0.002313 -0.033867 0.393224 -0.050338 -0.000655 -0.000754 7 8 9 10 1 C 0.419538 -0.041036 -0.041036 0.002313 2 C -0.039500 0.418099 0.418099 -0.033867 3 N -0.012410 -0.038262 -0.038262 0.393224 4 H -0.000754 -0.010619 0.008737 -0.050338 5 H -0.030761 -0.004503 -0.004503 -0.000655 6 H -0.036233 -0.007864 0.008070 -0.000754 7 H 0.587490 0.008070 -0.007864 0.004661 8 H 0.008070 0.604992 -0.036244 0.008737 9 H -0.007864 -0.036244 0.604992 -0.010619 10 H 0.004661 0.008737 -0.010619 0.484450 Mulliken charges: 1 1 C -0.382607 2 C -0.074626 3 N -0.474060 4 H 0.202848 5 H 0.112812 6 H 0.107763 7 H 0.107763 8 H 0.098630 9 H 0.098630 10 H 0.202848 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.054270 2 C 0.122634 3 N -0.068365 Electronic spatial extent (au): = 211.5330 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9386 Y= -0.8682 Z= -0.0000 Tot= 1.2786 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.4582 YY= -20.9745 ZZ= -19.2773 XY= 2.6718 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8882 YY= 0.5955 ZZ= 2.2927 XY= 2.6718 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7334 YYY= -0.3253 ZZZ= -0.0000 XYY= -1.2810 XXY= -4.1085 XXZ= -0.0000 XZZ= -3.1141 YZZ= -1.3300 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -203.5834 YYYY= -67.6705 ZZZZ= -39.3089 XXXY= 17.5239 XXXZ= 0.0000 YYYX= 7.6254 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -41.7715 XXZZ= -35.6239 YYZZ= -15.5450 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 3.5384 N-N= 8.261784074063D+01 E-N=-4.791992310114D+02 KE= 1.345844628535D+02 Symmetry A' KE= 1.278680454006D+02 Symmetry A" KE= 6.716417452886D+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 0.000037360 -0.000000000 -0.000180485 2 6 0.000665470 0.000000000 0.000668860 3 7 -0.005637571 0.000000000 0.002567451 4 1 0.002817022 -0.002186037 -0.001405069 5 1 -0.000061843 0.000000000 -0.000000435 6 1 -0.000044804 -0.000112949 0.000127732 7 1 -0.000044804 0.000112949 0.000127732 8 1 -0.000273926 0.000089419 -0.000250358 9 1 -0.000273926 -0.000089419 -0.000250358 10 1 0.002817022 0.002186037 -0.001405069 ------------------------------------------------------------------- Cartesian Forces: Max 0.005637571 RMS 0.001516935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003639960 RMS 0.000833965 Search for a local minimum. Step number 1 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00355 0.00824 0.03790 0.03945 0.05304 Eigenvalues --- 0.05494 0.05508 0.10041 0.13227 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21987 Eigenvalues --- 0.29328 0.34326 0.34346 0.34346 0.34392 Eigenvalues --- 0.34392 0.36268 0.45364 0.45364 RFO step: Lambda=-3.08560125D-04 EMin= 3.55393788D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00865272 RMS(Int)= 0.00011631 Iteration 2 RMS(Cart)= 0.00010843 RMS(Int)= 0.00002699 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002699 ClnCor: largest displacement from symmetrization is 2.76D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89324 -0.00007 0.00000 -0.00025 -0.00025 2.89299 R2 2.06784 0.00006 0.00000 0.00017 0.00017 2.06801 R3 2.06751 -0.00016 0.00000 -0.00046 -0.00046 2.06705 R4 2.06751 -0.00016 0.00000 -0.00046 -0.00046 2.06705 R5 2.76964 -0.00011 0.00000 -0.00030 -0.00030 2.76934 R6 2.06674 0.00012 0.00000 0.00036 0.00036 2.06710 R7 2.06674 0.00012 0.00000 0.00036 0.00036 2.06710 R8 1.91555 0.00002 0.00000 0.00005 0.00005 1.91561 R9 1.91555 0.00002 0.00000 0.00005 0.00005 1.91561 A1 1.93989 0.00001 0.00000 0.00020 0.00020 1.94009 A2 1.93818 -0.00009 0.00000 -0.00063 -0.00063 1.93755 A3 1.93818 -0.00009 0.00000 -0.00063 -0.00063 1.93755 A4 1.88195 0.00005 0.00000 0.00045 0.00045 1.88240 A5 1.88195 0.00005 0.00000 0.00045 0.00045 1.88240 A6 1.88120 0.00007 0.00000 0.00021 0.00021 1.88141 A7 2.02557 -0.00020 0.00000 -0.00078 -0.00078 2.02479 A8 1.91527 -0.00019 0.00000 -0.00225 -0.00225 1.91301 A9 1.91527 -0.00019 0.00000 -0.00225 -0.00225 1.91301 A10 1.87412 0.00031 0.00000 0.00282 0.00282 1.87693 A11 1.87412 0.00031 0.00000 0.00282 0.00282 1.87693 A12 1.85115 0.00001 0.00000 -0.00013 -0.00014 1.85101 A13 1.93506 0.00193 0.00000 0.00208 0.00202 1.93708 A14 1.93506 0.00193 0.00000 0.00208 0.00202 1.93708 A15 1.91561 -0.00364 0.00000 -0.04111 -0.04123 1.87439 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.01377 0.00011 0.00000 0.00138 0.00138 -1.01240 D3 1.01377 -0.00011 0.00000 -0.00138 -0.00138 1.01240 D4 -1.04650 0.00002 0.00000 0.00028 0.00028 -1.04622 D5 1.08132 0.00012 0.00000 0.00166 0.00166 1.08298 D6 3.10887 -0.00009 0.00000 -0.00109 -0.00109 3.10778 D7 1.04650 -0.00002 0.00000 -0.00028 -0.00028 1.04622 D8 -3.10887 0.00009 0.00000 0.00109 0.00109 -3.10778 D9 -1.08132 -0.00012 0.00000 -0.00166 -0.00166 -1.08298 D10 1.06620 -0.00098 0.00000 -0.02474 -0.02471 1.04149 D11 -1.06620 0.00098 0.00000 0.02474 0.02471 -1.04149 D12 -1.08328 -0.00083 0.00000 -0.02346 -0.02343 -1.10671 D13 3.06751 0.00114 0.00000 0.02601 0.02598 3.09349 D14 -3.06751 -0.00114 0.00000 -0.02601 -0.02598 -3.09349 D15 1.08328 0.00083 0.00000 0.02346 0.02343 1.10671 Item Value Threshold Converged? Maximum Force 0.003640 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.023007 0.001800 NO RMS Displacement 0.008674 0.001200 NO Predicted change in Energy=-1.544180D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001343 -0.000000 0.003001 2 6 0 -0.003512 0.000000 1.533895 3 7 0 1.311469 0.000000 2.180760 4 1 0 1.848188 0.816936 1.912197 5 1 0 -1.017965 -0.000000 -0.395242 6 1 0 0.513998 0.883789 -0.387607 7 1 0 0.513998 -0.883789 -0.387607 8 1 0 -0.550624 0.873912 1.899237 9 1 0 -0.550624 -0.873912 1.899237 10 1 0 1.848188 -0.816936 1.912197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530902 0.000000 3 N 2.541469 1.465472 0.000000 4 H 2.779073 2.058953 1.013695 0.000000 5 H 1.094343 2.179607 3.473047 3.769150 0.000000 6 H 1.093834 2.177400 2.830822 2.659629 1.768630 7 H 1.093834 2.177400 2.830822 3.156204 1.768630 8 H 2.159653 1.093860 2.076143 2.399524 2.499353 9 H 2.159653 1.093860 2.076143 2.934865 2.499353 10 H 2.779073 2.058953 1.013695 1.633871 3.769150 6 7 8 9 10 6 H 0.000000 7 H 1.767577 0.000000 8 H 2.522533 3.074506 0.000000 9 H 3.074506 2.522533 1.747825 0.000000 10 H 3.156204 2.659629 2.934865 2.399524 0.000000 Stoichiometry C2H7N Framework group CS[SG(C2HN),X(H6)] Deg. of freedom 14 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 1.219595 -0.353939 0.000000 2 6 0 -0.000000 0.571397 0.000000 3 7 0 -1.308063 -0.089345 0.000000 4 1 0 -1.416654 -0.679600 0.816936 5 1 0 2.151150 0.220337 0.000000 6 1 0 1.222949 -0.998438 0.883789 7 1 0 1.222949 -0.998438 -0.883789 8 1 0 0.037564 1.228204 0.873912 9 1 0 0.037564 1.228204 -0.873912 10 1 0 -1.416654 -0.679600 -0.816936 --------------------------------------------------------------------- Rotational constants (GHZ): 32.1344666 8.6828222 7.7734505 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 86 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 80 symmetry adapted basis functions of A' symmetry. There are 43 symmetry adapted basis functions of A" symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.6374534932 Hartrees. NAtoms= 10 NActive= 10 NUniq= 7 SFac= 2.04D+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= 123 RedAO= T EigKep= 1.42D-04 NBF= 80 43 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 80 43 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387889/Gau-2917.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000006 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (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= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+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=44390663. 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) = -135.224220657 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0047 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 -0.000033663 -0.000000000 -0.000131639 2 6 0.000201575 -0.000000000 -0.000168580 3 7 -0.002245829 0.000000000 0.001765118 4 1 0.000918091 0.000531453 -0.000778507 5 1 0.000039105 -0.000000000 0.000002226 6 1 -0.000015226 0.000021808 -0.000011049 7 1 -0.000015226 -0.000021808 -0.000011049 8 1 0.000116542 -0.000009340 0.000055993 9 1 0.000116542 0.000009340 0.000055993 10 1 0.000918091 -0.000531453 -0.000778507 ------------------------------------------------------------------- Cartesian Forces: Max 0.002245829 RMS 0.000625740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001120681 RMS 0.000295845 Search for a local minimum. Step number 2 out of a maximum of 49 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 DE= -1.85D-04 DEPred=-1.54D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 7.36D-02 DXNew= 5.0454D-01 2.2080D-01 Trust test= 1.20D+00 RLast= 7.36D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00355 0.00824 0.02984 0.03795 0.05323 Eigenvalues --- 0.05495 0.05516 0.10124 0.13223 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16840 0.22084 Eigenvalues --- 0.29351 0.34327 0.34346 0.34350 0.34392 Eigenvalues --- 0.34406 0.36285 0.45364 0.46623 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.26725515D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38290 -0.38290 Iteration 1 RMS(Cart)= 0.00328102 RMS(Int)= 0.00003484 Iteration 2 RMS(Cart)= 0.00002215 RMS(Int)= 0.00002686 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002686 ClnCor: largest displacement from symmetrization is 2.32D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89299 0.00015 -0.00010 0.00072 0.00062 2.89361 R2 2.06801 -0.00004 0.00006 -0.00019 -0.00012 2.06788 R3 2.06705 0.00001 -0.00018 0.00020 0.00002 2.06707 R4 2.06705 0.00001 -0.00018 0.00020 0.00002 2.06707 R5 2.76934 -0.00028 -0.00012 -0.00084 -0.00096 2.76838 R6 2.06710 -0.00005 0.00014 -0.00028 -0.00015 2.06695 R7 2.06710 -0.00005 0.00014 -0.00028 -0.00015 2.06695 R8 1.91561 0.00112 0.00002 0.00304 0.00306 1.91867 R9 1.91561 0.00112 0.00002 0.00304 0.00306 1.91867 A1 1.94009 0.00001 0.00008 -0.00009 -0.00002 1.94007 A2 1.93755 0.00001 -0.00024 0.00031 0.00007 1.93762 A3 1.93755 0.00001 -0.00024 0.00031 0.00007 1.93762 A4 1.88240 -0.00002 0.00017 -0.00036 -0.00018 1.88222 A5 1.88240 -0.00002 0.00017 -0.00036 -0.00018 1.88222 A6 1.88141 0.00001 0.00008 0.00016 0.00024 1.88165 A7 2.02479 0.00018 -0.00030 0.00114 0.00085 2.02563 A8 1.91301 0.00002 -0.00086 0.00133 0.00047 1.91349 A9 1.91301 0.00002 -0.00086 0.00133 0.00047 1.91349 A10 1.87693 -0.00013 0.00108 -0.00224 -0.00116 1.87578 A11 1.87693 -0.00013 0.00108 -0.00224 -0.00116 1.87578 A12 1.85101 0.00004 -0.00005 0.00052 0.00046 1.85148 A13 1.93708 -0.00006 0.00077 -0.00480 -0.00409 1.93300 A14 1.93708 -0.00006 0.00077 -0.00480 -0.00409 1.93300 A15 1.87439 -0.00042 -0.01579 0.00307 -0.01284 1.86155 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -1.01240 -0.00003 0.00053 -0.00108 -0.00055 -1.01295 D3 1.01240 0.00003 -0.00053 0.00108 0.00055 1.01295 D4 -1.04622 -0.00001 0.00011 -0.00031 -0.00020 -1.04641 D5 1.08298 -0.00004 0.00064 -0.00138 -0.00075 1.08223 D6 3.10778 0.00002 -0.00042 0.00077 0.00035 3.10813 D7 1.04622 0.00001 -0.00011 0.00031 0.00020 1.04641 D8 -3.10778 -0.00002 0.00042 -0.00077 -0.00035 -3.10813 D9 -1.08298 0.00004 -0.00064 0.00138 0.00075 -1.08223 D10 1.04149 -0.00030 -0.00946 -0.00122 -0.01065 1.03085 D11 -1.04149 0.00030 0.00946 0.00122 0.01065 -1.03085 D12 -1.10671 -0.00034 -0.00897 -0.00200 -0.01094 -1.11765 D13 3.09349 0.00025 0.00995 0.00044 0.01035 3.10385 D14 -3.09349 -0.00025 -0.00995 -0.00044 -0.01035 -3.10385 D15 1.10671 0.00034 0.00897 0.00200 0.01094 1.11765 Item Value Threshold Converged? Maximum Force 0.001121 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.010357 0.001800 NO RMS Displacement 0.003291 0.001200 NO Predicted change in Energy=-1.629052D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002569 -0.000000 0.003959 2 6 0 -0.004362 0.000000 1.535176 3 7 0 1.308737 0.000000 2.184708 4 1 0 1.847618 0.814368 1.906716 5 1 0 -1.016144 -0.000000 -0.395623 6 1 0 0.515572 0.883876 -0.386029 7 1 0 0.515572 -0.883876 -0.386029 8 1 0 -0.551361 0.874003 1.900237 9 1 0 -0.551361 -0.874003 1.900237 10 1 0 1.847618 -0.814368 1.906716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531232 0.000000 3 N 2.541995 1.464964 0.000000 4 H 2.772703 2.056955 1.015316 0.000000 5 H 1.094278 2.179837 3.473209 3.763654 0.000000 6 H 1.093846 2.177750 2.831791 2.652519 1.768469 7 H 1.093846 2.177750 2.831791 3.148819 1.768469 8 H 2.160229 1.093782 2.074794 2.399728 2.500176 9 H 2.160229 1.093782 2.074794 2.933553 2.500176 10 H 2.772703 2.056955 1.015316 1.628735 3.763654 6 7 8 9 10 6 H 0.000000 7 H 1.767752 0.000000 8 H 2.522985 3.074979 0.000000 9 H 3.074979 2.522985 1.748005 0.000000 10 H 3.148819 2.652519 2.933553 2.399728 0.000000 Stoichiometry C2H7N Framework group CS[SG(C2HN),X(H6)] Deg. of freedom 14 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 1.218967 -0.355117 -0.000000 2 6 0 -0.000000 0.571593 0.000000 3 7 0 -1.308802 -0.086554 0.000000 4 1 0 -1.410930 -0.684251 0.814368 5 1 0 2.151008 0.218245 -0.000000 6 1 0 1.221870 -0.999519 0.883876 7 1 0 1.221870 -0.999519 -0.883876 8 1 0 0.037462 1.228156 0.874003 9 1 0 0.037462 1.228156 -0.874003 10 1 0 -1.410930 -0.684251 -0.814368 --------------------------------------------------------------------- Rotational constants (GHZ): 32.1290012 8.6869293 7.7745521 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 86 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 80 symmetry adapted basis functions of A' symmetry. There are 43 symmetry adapted basis functions of A" symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.6384223490 Hartrees. NAtoms= 10 NActive= 10 NUniq= 7 SFac= 2.04D+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= 123 RedAO= T EigKep= 1.42D-04 NBF= 80 43 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 80 43 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387889/Gau-2917.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000291 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (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=44390663. 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) = -135.224237405 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0047 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 -0.000024594 0.000000000 0.000088158 2 6 -0.000356568 -0.000000000 -0.000290436 3 7 0.000298863 0.000000000 0.000402491 4 1 0.000059170 0.000256626 -0.000084220 5 1 0.000015977 0.000000000 0.000010427 6 1 0.000000635 0.000018901 -0.000002966 7 1 0.000000635 -0.000018901 -0.000002966 8 1 -0.000026643 0.000002078 -0.000018135 9 1 -0.000026643 -0.000002078 -0.000018135 10 1 0.000059170 -0.000256626 -0.000084220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000402491 RMS 0.000144600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000477743 RMS 0.000102404 Search for a local minimum. Step number 3 out of a maximum of 49 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 DE= -1.67D-05 DEPred=-1.63D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-02 DXNew= 5.0454D-01 9.0245D-02 Trust test= 1.03D+00 RLast= 3.01D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00355 0.00824 0.02918 0.03791 0.05324 Eigenvalues --- 0.05496 0.05514 0.10178 0.13227 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.17568 0.22082 Eigenvalues --- 0.29418 0.34326 0.34346 0.34354 0.34392 Eigenvalues --- 0.34406 0.37615 0.44534 0.45364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.17047983D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05988 -0.07009 0.01020 Iteration 1 RMS(Cart)= 0.00036124 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000042 ClnCor: largest displacement from symmetrization is 1.74D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89361 -0.00009 0.00004 -0.00036 -0.00032 2.89329 R2 2.06788 -0.00002 -0.00001 -0.00005 -0.00006 2.06783 R3 2.06707 0.00002 0.00001 0.00004 0.00005 2.06712 R4 2.06707 0.00002 0.00001 0.00004 0.00005 2.06712 R5 2.76838 0.00048 -0.00005 0.00139 0.00133 2.76971 R6 2.06695 0.00001 -0.00001 0.00004 0.00003 2.06698 R7 2.06695 0.00001 -0.00001 0.00004 0.00003 2.06698 R8 1.91867 0.00026 0.00018 0.00045 0.00064 1.91931 R9 1.91867 0.00026 0.00018 0.00045 0.00064 1.91931 A1 1.94007 -0.00001 -0.00000 -0.00007 -0.00007 1.94000 A2 1.93762 -0.00000 0.00001 -0.00001 0.00000 1.93762 A3 1.93762 -0.00000 0.00001 -0.00001 0.00000 1.93762 A4 1.88222 0.00000 -0.00002 -0.00000 -0.00002 1.88220 A5 1.88222 0.00000 -0.00002 -0.00000 -0.00002 1.88220 A6 1.88165 0.00001 0.00001 0.00011 0.00012 1.88177 A7 2.02563 -0.00001 0.00006 -0.00005 0.00001 2.02564 A8 1.91349 -0.00002 0.00005 -0.00026 -0.00021 1.91328 A9 1.91349 -0.00002 0.00005 -0.00026 -0.00021 1.91328 A10 1.87578 0.00002 -0.00010 0.00035 0.00025 1.87602 A11 1.87578 0.00002 -0.00010 0.00035 0.00025 1.87602 A12 1.85148 -0.00000 0.00003 -0.00012 -0.00009 1.85139 A13 1.93300 -0.00010 -0.00027 -0.00045 -0.00072 1.93228 A14 1.93300 -0.00010 -0.00027 -0.00045 -0.00072 1.93228 A15 1.86155 0.00010 -0.00035 0.00041 0.00006 1.86161 D1 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -1.01295 0.00001 -0.00005 0.00022 0.00017 -1.01277 D3 1.01295 -0.00001 0.00005 -0.00022 -0.00017 1.01277 D4 -1.04641 -0.00000 -0.00001 -0.00006 -0.00007 -1.04649 D5 1.08223 0.00001 -0.00006 0.00016 0.00010 1.08233 D6 3.10813 -0.00002 0.00003 -0.00028 -0.00025 3.10788 D7 1.04641 0.00000 0.00001 0.00006 0.00007 1.04649 D8 -3.10813 0.00002 -0.00003 0.00028 0.00025 -3.10788 D9 -1.08223 -0.00001 0.00006 -0.00016 -0.00010 -1.08233 D10 1.03085 -0.00000 -0.00039 -0.00003 -0.00042 1.03043 D11 -1.03085 0.00000 0.00039 0.00003 0.00042 -1.03043 D12 -1.11765 0.00001 -0.00042 0.00006 -0.00035 -1.11800 D13 3.10385 0.00001 0.00035 0.00013 0.00049 3.10433 D14 -3.10385 -0.00001 -0.00035 -0.00013 -0.00049 -3.10433 D15 1.11765 -0.00001 0.00042 -0.00006 0.00035 1.11800 Item Value Threshold Converged? Maximum Force 0.000478 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.000875 0.001800 YES RMS Displacement 0.000361 0.001200 YES Predicted change in Energy=-5.848601D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002591 -0.000000 0.004116 2 6 0 -0.004514 0.000000 1.535164 3 7 0 1.309137 0.000000 2.185171 4 1 0 1.847829 0.814655 1.906424 5 1 0 -1.016078 -0.000000 -0.395498 6 1 0 0.515584 0.883933 -0.385823 7 1 0 0.515584 -0.883933 -0.385823 8 1 0 -0.551752 0.873984 1.899956 9 1 0 -0.551752 -0.873984 1.899956 10 1 0 1.847829 -0.814655 1.906424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531064 0.000000 3 N 2.542452 1.465670 0.000000 4 H 2.772606 2.057346 1.015654 0.000000 5 H 1.094248 2.179614 3.473683 3.763572 0.000000 6 H 1.093870 2.177620 2.832150 2.652183 1.768451 7 H 1.093870 2.177620 2.832150 3.148726 1.768451 8 H 2.159943 1.093796 2.075597 2.400323 2.499711 9 H 2.159943 1.093796 2.075597 2.934201 2.499711 10 H 2.772606 2.057346 1.015654 1.629311 3.763572 6 7 8 9 10 6 H 0.000000 7 H 1.767867 0.000000 8 H 2.522714 3.074778 0.000000 9 H 3.074778 2.522714 1.747969 0.000000 10 H 3.148726 2.652183 2.934201 2.400323 0.000000 Stoichiometry C2H7N Framework group CS[SG(C2HN),X(H6)] Deg. of freedom 14 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 1.219131 -0.354536 0.000000 2 6 0 -0.000000 0.571681 -0.000000 3 7 0 -1.309226 -0.087193 -0.000000 4 1 0 -1.410378 -0.685237 0.814655 5 1 0 2.150920 0.219177 0.000000 6 1 0 1.222281 -0.998899 0.883933 7 1 0 1.222281 -0.998899 -0.883933 8 1 0 0.037535 1.228288 0.873984 9 1 0 0.037535 1.228288 -0.873984 10 1 0 -1.410378 -0.685237 -0.814655 --------------------------------------------------------------------- Rotational constants (GHZ): 32.1198624 8.6846113 7.7724198 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 86 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 80 symmetry adapted basis functions of A' symmetry. There are 43 symmetry adapted basis functions of A" symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.6266067960 Hartrees. NAtoms= 10 NActive= 10 NUniq= 7 SFac= 2.04D+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= 123 RedAO= T EigKep= 1.42D-04 NBF= 80 43 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 80 43 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387889/Gau-2917.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000217 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (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=44390663. 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) = -135.224238096 A.U. after 6 cycles NFock= 6 Conv=0.86D-08 -V/T= 2.0047 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 0.000037224 0.000000000 0.000037802 2 6 -0.000156214 -0.000000000 -0.000135445 3 7 0.000165819 0.000000000 0.000094820 4 1 -0.000050492 0.000017243 -0.000011615 5 1 -0.000001902 -0.000000000 0.000003044 6 1 -0.000001954 -0.000001118 -0.000009097 7 1 -0.000001954 0.000001118 -0.000009097 8 1 0.000029982 -0.000000026 0.000020602 9 1 0.000029982 0.000000026 0.000020602 10 1 -0.000050492 -0.000017243 -0.000011615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165819 RMS 0.000055030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089874 RMS 0.000025632 Search for a local minimum. Step number 4 out of a maximum of 49 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= -6.91D-07 DEPred=-5.85D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 2.29D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00355 0.00824 0.02773 0.03791 0.05409 Eigenvalues --- 0.05496 0.05503 0.10699 0.13227 0.14827 Eigenvalues --- 0.16000 0.16000 0.16012 0.16059 0.22096 Eigenvalues --- 0.29255 0.33797 0.34330 0.34346 0.34358 Eigenvalues --- 0.34392 0.34962 0.45364 0.48090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.92404877D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13471 -0.04789 -0.11948 0.03266 Iteration 1 RMS(Cart)= 0.00020520 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000061 ClnCor: largest displacement from symmetrization is 7.37D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89329 -0.00002 0.00002 -0.00015 -0.00013 2.89316 R2 2.06783 0.00000 -0.00002 0.00002 -0.00000 2.06782 R3 2.06712 0.00000 0.00002 -0.00001 0.00001 2.06712 R4 2.06712 0.00000 0.00002 -0.00001 0.00001 2.06712 R5 2.76971 0.00009 0.00011 0.00034 0.00045 2.77016 R6 2.06698 -0.00001 -0.00002 0.00000 -0.00002 2.06696 R7 2.06698 -0.00001 -0.00002 0.00000 -0.00002 2.06696 R8 1.91931 -0.00001 0.00035 -0.00030 0.00005 1.91935 R9 1.91931 -0.00001 0.00035 -0.00030 0.00005 1.91935 A1 1.94000 -0.00001 -0.00002 -0.00008 -0.00010 1.93990 A2 1.93762 0.00001 0.00003 0.00006 0.00009 1.93771 A3 1.93762 0.00001 0.00003 0.00006 0.00009 1.93771 A4 1.88220 -0.00000 -0.00003 -0.00001 -0.00004 1.88216 A5 1.88220 -0.00000 -0.00003 -0.00001 -0.00004 1.88216 A6 1.88177 -0.00001 0.00003 -0.00004 -0.00001 1.88176 A7 2.02564 -0.00001 0.00010 -0.00020 -0.00010 2.02554 A8 1.91328 0.00002 0.00009 0.00012 0.00021 1.91349 A9 1.91328 0.00002 0.00009 0.00012 0.00021 1.91349 A10 1.87602 -0.00002 -0.00016 -0.00006 -0.00022 1.87581 A11 1.87602 -0.00002 -0.00016 -0.00006 -0.00022 1.87581 A12 1.85139 0.00000 0.00003 0.00010 0.00013 1.85151 A13 1.93228 -0.00007 -0.00052 -0.00004 -0.00055 1.93173 A14 1.93228 -0.00007 -0.00052 -0.00004 -0.00055 1.93173 A15 1.86161 0.00006 0.00024 0.00001 0.00025 1.86186 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01277 -0.00001 -0.00007 -0.00013 -0.00020 -1.01297 D3 1.01277 0.00001 0.00007 0.00013 0.00020 1.01297 D4 -1.04649 -0.00000 -0.00004 -0.00002 -0.00005 -1.04654 D5 1.08233 -0.00002 -0.00011 -0.00014 -0.00025 1.08208 D6 3.10788 0.00001 0.00003 0.00011 0.00014 3.10802 D7 1.04649 0.00000 0.00004 0.00002 0.00005 1.04654 D8 -3.10788 -0.00001 -0.00003 -0.00011 -0.00014 -3.10802 D9 -1.08233 0.00002 0.00011 0.00014 0.00025 -1.08208 D10 1.03043 -0.00000 -0.00017 -0.00002 -0.00019 1.03024 D11 -1.03043 0.00000 0.00017 0.00002 0.00019 -1.03024 D12 -1.11800 -0.00001 -0.00023 0.00001 -0.00022 -1.11822 D13 3.10433 -0.00000 0.00012 0.00004 0.00016 3.10449 D14 -3.10433 0.00000 -0.00012 -0.00004 -0.00016 -3.10449 D15 1.11800 0.00001 0.00023 -0.00001 0.00022 1.11822 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000540 0.001800 YES RMS Displacement 0.000205 0.001200 YES Predicted change in Energy=-9.500157D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5311 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0942 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4657 -DE/DX = 0.0001 ! ! R6 R(2,8) 1.0938 -DE/DX = 0.0 ! ! R7 R(2,9) 1.0938 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0157 -DE/DX = 0.0 ! ! R9 R(3,10) 1.0157 -DE/DX = 0.0 ! ! A1 A(2,1,5) 111.1537 -DE/DX = 0.0 ! ! A2 A(2,1,6) 111.0172 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.0172 -DE/DX = 0.0 ! ! A4 A(5,1,6) 107.8421 -DE/DX = 0.0 ! ! A5 A(5,1,7) 107.8421 -DE/DX = 0.0 ! ! A6 A(6,1,7) 107.8173 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.0607 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.6229 -DE/DX = 0.0 ! ! A9 A(1,2,9) 109.6229 -DE/DX = 0.0 ! ! A10 A(3,2,8) 107.4883 -DE/DX = 0.0 ! ! A11 A(3,2,9) 107.4883 -DE/DX = 0.0 ! ! A12 A(8,2,9) 106.0766 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.7115 -DE/DX = -0.0001 ! ! A14 A(2,3,10) 110.7115 -DE/DX = -0.0001 ! ! A15 A(4,3,10) 106.6622 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) -58.0277 -DE/DX = 0.0 ! ! D3 D(5,1,2,9) 58.0277 -DE/DX = 0.0 ! ! D4 D(6,1,2,3) -59.9593 -DE/DX = 0.0 ! ! D5 D(6,1,2,8) 62.0131 -DE/DX = 0.0 ! ! D6 D(6,1,2,9) 178.0684 -DE/DX = 0.0 ! ! D7 D(7,1,2,3) 59.9593 -DE/DX = 0.0 ! ! D8 D(7,1,2,8) -178.0684 -DE/DX = 0.0 ! ! D9 D(7,1,2,9) -62.0131 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 59.0391 -DE/DX = 0.0 ! ! D11 D(1,2,3,10) -59.0391 -DE/DX = 0.0 ! ! D12 D(8,2,3,4) -64.0566 -DE/DX = 0.0 ! ! D13 D(8,2,3,10) 177.8653 -DE/DX = 0.0 ! ! D14 D(9,2,3,4) -177.8653 -DE/DX = 0.0 ! ! D15 D(9,2,3,10) 64.0566 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002591 -0.000000 0.004116 2 6 0 -0.004514 0.000000 1.535164 3 7 0 1.309137 0.000000 2.185171 4 1 0 1.847829 0.814655 1.906424 5 1 0 -1.016078 -0.000000 -0.395498 6 1 0 0.515584 0.883933 -0.385823 7 1 0 0.515584 -0.883933 -0.385823 8 1 0 -0.551752 0.873984 1.899956 9 1 0 -0.551752 -0.873984 1.899956 10 1 0 1.847829 -0.814655 1.906424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531064 0.000000 3 N 2.542452 1.465670 0.000000 4 H 2.772606 2.057346 1.015654 0.000000 5 H 1.094248 2.179614 3.473683 3.763572 0.000000 6 H 1.093870 2.177620 2.832150 2.652183 1.768451 7 H 1.093870 2.177620 2.832150 3.148726 1.768451 8 H 2.159943 1.093796 2.075597 2.400323 2.499711 9 H 2.159943 1.093796 2.075597 2.934201 2.499711 10 H 2.772606 2.057346 1.015654 1.629311 3.763572 6 7 8 9 10 6 H 0.000000 7 H 1.767867 0.000000 8 H 2.522714 3.074778 0.000000 9 H 3.074778 2.522714 1.747969 0.000000 10 H 3.148726 2.652183 2.934201 2.400323 0.000000 Stoichiometry C2H7N Framework group CS[SG(C2HN),X(H6)] Deg. of freedom 14 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 1.219131 -0.354536 0.000000 2 6 0 -0.000000 0.571681 0.000000 3 7 0 -1.309226 -0.087193 0.000000 4 1 0 -1.410378 -0.685237 0.814655 5 1 0 2.150920 0.219177 0.000000 6 1 0 1.222281 -0.998899 0.883933 7 1 0 1.222281 -0.998899 -0.883933 8 1 0 0.037535 1.228288 0.873984 9 1 0 0.037535 1.228288 -0.873984 10 1 0 -1.410378 -0.685237 -0.814655 --------------------------------------------------------------------- Rotational constants (GHZ): 32.1198624 8.6846113 7.7724198 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (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 -- -14.29268 -10.19222 -10.15998 -0.88272 -0.73215 Alpha occ. eigenvalues -- -0.61385 -0.50138 -0.44377 -0.41708 -0.41075 Alpha occ. eigenvalues -- -0.36594 -0.34398 -0.24384 Alpha virt. eigenvalues -- 0.00148 0.02754 0.03324 0.03752 0.07042 Alpha virt. eigenvalues -- 0.07787 0.08165 0.09136 0.11527 0.12960 Alpha virt. eigenvalues -- 0.14713 0.16399 0.18280 0.18407 0.19461 Alpha virt. eigenvalues -- 0.21248 0.21776 0.23663 0.24273 0.26766 Alpha virt. eigenvalues -- 0.30364 0.38771 0.42163 0.44249 0.46049 Alpha virt. eigenvalues -- 0.48409 0.52912 0.54715 0.58421 0.58421 Alpha virt. eigenvalues -- 0.60807 0.62295 0.65195 0.67317 0.70188 Alpha virt. eigenvalues -- 0.70876 0.74868 0.76722 0.80168 0.81795 Alpha virt. eigenvalues -- 0.90504 0.91221 0.95242 1.04718 1.05416 Alpha virt. eigenvalues -- 1.10528 1.15540 1.19466 1.24511 1.26099 Alpha virt. eigenvalues -- 1.35407 1.36581 1.43838 1.48834 1.50664 Alpha virt. eigenvalues -- 1.61700 1.68886 1.70681 1.72898 1.78550 Alpha virt. eigenvalues -- 1.83856 1.89861 1.93987 1.99170 2.13679 Alpha virt. eigenvalues -- 2.18186 2.18193 2.25482 2.32384 2.33234 Alpha virt. eigenvalues -- 2.35625 2.36174 2.41673 2.43849 2.53483 Alpha virt. eigenvalues -- 2.58301 2.64019 2.66882 2.70320 2.74204 Alpha virt. eigenvalues -- 2.75014 2.78976 2.87510 3.10756 3.24655 Alpha virt. eigenvalues -- 3.24936 3.32116 3.38488 3.38509 3.44325 Alpha virt. eigenvalues -- 3.48683 3.50834 3.54746 3.58099 3.65522 Alpha virt. eigenvalues -- 4.11523 4.21705 4.24289 4.24383 4.43708 Alpha virt. eigenvalues -- 4.75441 4.87358 4.98049 5.07259 5.09448 Alpha virt. eigenvalues -- 5.22607 5.28420 23.89497 24.00835 35.62478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999947 0.254270 -0.041275 0.003819 0.410057 0.418361 2 C 0.254270 4.949856 0.225441 -0.036015 -0.043040 -0.038007 3 N -0.041275 0.225441 6.585374 0.393916 0.017093 -0.013080 4 H 0.003819 -0.036015 0.393916 0.488782 -0.000672 0.004817 5 H 0.410057 -0.043040 0.017093 -0.000672 0.574277 -0.030690 6 H 0.418361 -0.038007 -0.013080 0.004817 -0.030690 0.587620 7 H 0.418361 -0.038007 -0.013080 -0.000819 -0.030690 -0.036351 8 H -0.038368 0.414949 -0.037710 -0.010661 -0.004501 -0.007983 9 H -0.038368 0.414949 -0.037710 0.008868 -0.004501 0.008071 10 H 0.003819 -0.036015 0.393916 -0.054333 -0.000672 -0.000819 7 8 9 10 1 C 0.418361 -0.038368 -0.038368 0.003819 2 C -0.038007 0.414949 0.414949 -0.036015 3 N -0.013080 -0.037710 -0.037710 0.393916 4 H -0.000819 -0.010661 0.008868 -0.054333 5 H -0.030690 -0.004501 -0.004501 -0.000672 6 H -0.036351 -0.007983 0.008071 -0.000819 7 H 0.587620 0.008071 -0.007983 0.004817 8 H 0.008071 0.605169 -0.036750 0.008868 9 H -0.007983 -0.036750 0.605169 -0.010661 10 H 0.004817 0.008868 -0.010661 0.488782 Mulliken charges: 1 1 C -0.390624 2 C -0.068381 3 N -0.472886 4 H 0.202299 5 H 0.113341 6 H 0.108062 7 H 0.108062 8 H 0.098915 9 H 0.098915 10 H 0.202299 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.061160 2 C 0.129449 3 N -0.068289 Electronic spatial extent (au): = 211.3854 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0032 Y= -0.9113 Z= -0.0000 Tot= 1.3553 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.5928 YY= -20.8484 ZZ= -19.3832 XY= 2.7232 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9847 YY= 0.7597 ZZ= 2.2249 XY= 2.7232 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1751 YYY= -0.4494 ZZZ= 0.0000 XYY= -1.4038 XXY= -4.1228 XXZ= 0.0000 XZZ= -2.8922 YZZ= -1.3006 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -203.8020 YYYY= -67.7135 ZZZZ= -39.3535 XXXY= 17.4671 XXXZ= -0.0000 YYYX= 7.8065 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -41.5733 XXZZ= -35.8627 YYZZ= -15.5202 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 3.4895 N-N= 8.262660679605D+01 E-N=-4.792090325016D+02 KE= 1.345855922567D+02 Symmetry A' KE= 1.278677695199D+02 Symmetry A" KE= 6.717822736823D+00 B after Tr= -0.001613 0.000000 -0.005376 Rot= 0.999999 -0.000000 -0.001243 -0.000000 Ang= -0.14 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,2,B2,1,A1 H,3,B3,2,A2,1,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 H,2,B7,1,A6,5,D5,0 H,2,B8,1,A7,5,D6,0 H,3,B9,4,A8,2,D7,0 Variables: B1=1.53106445 B2=1.46566968 B3=1.01565358 B4=1.09424779 B5=1.09387022 B6=1.09387022 B7=1.09379643 B8=1.09379643 B9=1.01565358 A1=116.06074748 A2=110.71147357 A3=111.15369741 A4=111.01724795 A5=111.01724795 A6=109.62287214 A7=109.62287214 A8=106.66215715 D1=59.03907311 D2=180. D3=-59.95925427 D4=59.95925427 D5=-58.02768019 D6=58.02768019 D7=120.51947394 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\FOpt\RB3LYP\6-311+G(2d,p)\C2H7N1\ESSELMAN\18-Jun- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H7N ethylamine anti\\0,1\C, 0.0025911365,0.,0.0041162386\C,-0.0045140914,0.,1.5351641996\N,1.30913 67854,0.,2.1851711054\H,1.8478287681,0.8146554203,1.9064244831\H,-1.01 60780521,0.,-0.3954977211\H,0.5155838784,0.8839333148,-0.3858227407\H, 0.5155838784,-0.8839333148,-0.3858227407\H,-0.5517519659,0.8739843096, 1.8999555914\H,-0.5517519659,-0.8739843095,1.8999555915\H,1.8478287681 ,-0.8146554203,1.9064244832\\Version=ES64L-G16RevC.01\State=1-A'\HF=-1 35.2242381\RMSD=8.625e-09\RMSF=5.503e-05\Dipole=0.0491586,0.,-0.530953 1\Quadrupole=1.5039167,1.6541767,-3.1580934,0.,-0.7766345,0.\PG=CS [SG (C2H1N1),X(H6)]\\@ The archive entry for this job was punched. LOVE IS BLIND, THAT'S WHY ALL THE WORLD LOVES A LOUVER. Job cpu time: 0 days 0 hours 2 minutes 44.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 12.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 18 17:50:28 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=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-1704971/387889/Gau-2917.chk" --------------------- C2H7N ethylamine anti --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0025911365,0.,0.0041162386 C,0,-0.0045140914,0.,1.5351641996 N,0,1.3091367854,0.,2.1851711054 H,0,1.8478287681,0.8146554203,1.9064244831 H,0,-1.0160780521,0.,-0.3954977211 H,0,0.5155838784,0.8839333148,-0.3858227407 H,0,0.5155838784,-0.8839333148,-0.3858227407 H,0,-0.5517519659,0.8739843096,1.8999555914 H,0,-0.5517519659,-0.8739843095,1.8999555915 H,0,1.8478287681,-0.8146554203,1.9064244832 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5311 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0942 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0939 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.0939 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4657 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0938 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.0938 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0157 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.0157 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 111.1537 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 111.0172 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 111.0172 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 107.8421 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 107.8421 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 107.8173 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.0607 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.6229 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 109.6229 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 107.4883 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 107.4883 calculate D2E/DX2 analytically ! ! A12 A(8,2,9) 106.0766 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 110.7115 calculate D2E/DX2 analytically ! ! A14 A(2,3,10) 110.7115 calculate D2E/DX2 analytically ! ! A15 A(4,3,10) 106.6622 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,8) -58.0277 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,9) 58.0277 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,3) -59.9593 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,8) 62.0131 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,9) 178.0684 calculate D2E/DX2 analytically ! ! D7 D(7,1,2,3) 59.9593 calculate D2E/DX2 analytically ! ! D8 D(7,1,2,8) -178.0684 calculate D2E/DX2 analytically ! ! D9 D(7,1,2,9) -62.0131 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 59.0391 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,10) -59.0391 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,4) -64.0566 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,10) 177.8653 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,4) -177.8653 calculate D2E/DX2 analytically ! ! D15 D(9,2,3,10) 64.0566 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 0.002591 -0.000000 0.004116 2 6 0 -0.004514 0.000000 1.535164 3 7 0 1.309137 0.000000 2.185171 4 1 0 1.847829 0.814655 1.906424 5 1 0 -1.016078 -0.000000 -0.395498 6 1 0 0.515584 0.883933 -0.385823 7 1 0 0.515584 -0.883933 -0.385823 8 1 0 -0.551752 0.873984 1.899956 9 1 0 -0.551752 -0.873984 1.899956 10 1 0 1.847829 -0.814655 1.906424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531064 0.000000 3 N 2.542452 1.465670 0.000000 4 H 2.772606 2.057346 1.015654 0.000000 5 H 1.094248 2.179614 3.473683 3.763572 0.000000 6 H 1.093870 2.177620 2.832150 2.652183 1.768451 7 H 1.093870 2.177620 2.832150 3.148726 1.768451 8 H 2.159943 1.093796 2.075597 2.400323 2.499711 9 H 2.159943 1.093796 2.075597 2.934201 2.499711 10 H 2.772606 2.057346 1.015654 1.629311 3.763572 6 7 8 9 10 6 H 0.000000 7 H 1.767867 0.000000 8 H 2.522714 3.074778 0.000000 9 H 3.074778 2.522714 1.747969 0.000000 10 H 3.148726 2.652183 2.934201 2.400323 0.000000 Stoichiometry C2H7N Framework group CS[SG(C2HN),X(H6)] Deg. of freedom 14 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 1.219131 -0.354536 0.000000 2 6 0 0.000000 0.571681 -0.000000 3 7 0 -1.309226 -0.087193 0.000000 4 1 0 -1.410378 -0.685237 0.814655 5 1 0 2.150920 0.219177 -0.000000 6 1 0 1.222281 -0.998899 0.883933 7 1 0 1.222281 -0.998899 -0.883933 8 1 0 0.037535 1.228288 0.873984 9 1 0 0.037535 1.228288 -0.873984 10 1 0 -1.410378 -0.685237 -0.814655 --------------------------------------------------------------------- Rotational constants (GHZ): 32.1198624 8.6846113 7.7724198 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 86 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 80 symmetry adapted basis functions of A' symmetry. There are 43 symmetry adapted basis functions of A" symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.6266067960 Hartrees. NAtoms= 10 NActive= 10 NUniq= 7 SFac= 2.04D+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= 123 RedAO= T EigKep= 1.42D-04 NBF= 80 43 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 80 43 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387889/Gau-2917.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (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=44390663. 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) = -135.224238096 A.U. after 1 cycles NFock= 1 Conv=0.70D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 123 NOA= 13 NOB= 13 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.32452853D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=44344409. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 5.96D-15 4.17D-09 XBig12= 2.35D+01 1.59D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 5.96D-15 4.17D-09 XBig12= 1.56D+00 3.85D-01. 24 vectors produced by pass 2 Test12= 5.96D-15 4.17D-09 XBig12= 2.00D-02 3.12D-02. 24 vectors produced by pass 3 Test12= 5.96D-15 4.17D-09 XBig12= 7.63D-05 2.05D-03. 24 vectors produced by pass 4 Test12= 5.96D-15 4.17D-09 XBig12= 1.18D-07 6.46D-05. 14 vectors produced by pass 5 Test12= 5.96D-15 4.17D-09 XBig12= 1.23D-10 2.24D-06. 4 vectors produced by pass 6 Test12= 5.96D-15 4.17D-09 XBig12= 1.08D-13 8.63D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 138 with 24 vectors. Isotropic polarizability for W= 0.000000 36.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (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 -- -14.29268 -10.19222 -10.15998 -0.88272 -0.73215 Alpha occ. eigenvalues -- -0.61385 -0.50138 -0.44377 -0.41708 -0.41075 Alpha occ. eigenvalues -- -0.36594 -0.34398 -0.24384 Alpha virt. eigenvalues -- 0.00148 0.02754 0.03324 0.03752 0.07042 Alpha virt. eigenvalues -- 0.07787 0.08165 0.09136 0.11527 0.12960 Alpha virt. eigenvalues -- 0.14713 0.16399 0.18280 0.18407 0.19461 Alpha virt. eigenvalues -- 0.21248 0.21776 0.23663 0.24273 0.26766 Alpha virt. eigenvalues -- 0.30364 0.38771 0.42163 0.44249 0.46049 Alpha virt. eigenvalues -- 0.48409 0.52912 0.54715 0.58421 0.58421 Alpha virt. eigenvalues -- 0.60807 0.62295 0.65195 0.67317 0.70188 Alpha virt. eigenvalues -- 0.70876 0.74868 0.76722 0.80168 0.81795 Alpha virt. eigenvalues -- 0.90504 0.91221 0.95242 1.04718 1.05416 Alpha virt. eigenvalues -- 1.10528 1.15540 1.19466 1.24511 1.26099 Alpha virt. eigenvalues -- 1.35407 1.36581 1.43838 1.48834 1.50664 Alpha virt. eigenvalues -- 1.61700 1.68886 1.70681 1.72898 1.78550 Alpha virt. eigenvalues -- 1.83856 1.89861 1.93987 1.99170 2.13679 Alpha virt. eigenvalues -- 2.18186 2.18193 2.25482 2.32384 2.33234 Alpha virt. eigenvalues -- 2.35625 2.36174 2.41673 2.43849 2.53483 Alpha virt. eigenvalues -- 2.58301 2.64019 2.66882 2.70320 2.74204 Alpha virt. eigenvalues -- 2.75014 2.78976 2.87510 3.10756 3.24655 Alpha virt. eigenvalues -- 3.24936 3.32116 3.38488 3.38509 3.44325 Alpha virt. eigenvalues -- 3.48683 3.50834 3.54746 3.58099 3.65522 Alpha virt. eigenvalues -- 4.11523 4.21705 4.24289 4.24383 4.43708 Alpha virt. eigenvalues -- 4.75441 4.87358 4.98049 5.07259 5.09448 Alpha virt. eigenvalues -- 5.22607 5.28420 23.89497 24.00835 35.62478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999947 0.254270 -0.041275 0.003819 0.410057 0.418361 2 C 0.254270 4.949856 0.225441 -0.036015 -0.043040 -0.038007 3 N -0.041275 0.225441 6.585374 0.393916 0.017093 -0.013080 4 H 0.003819 -0.036015 0.393916 0.488782 -0.000672 0.004817 5 H 0.410057 -0.043040 0.017093 -0.000672 0.574277 -0.030690 6 H 0.418361 -0.038007 -0.013080 0.004817 -0.030690 0.587620 7 H 0.418361 -0.038007 -0.013080 -0.000819 -0.030690 -0.036351 8 H -0.038368 0.414949 -0.037710 -0.010661 -0.004501 -0.007983 9 H -0.038368 0.414949 -0.037710 0.008868 -0.004501 0.008071 10 H 0.003819 -0.036015 0.393916 -0.054333 -0.000672 -0.000819 7 8 9 10 1 C 0.418361 -0.038368 -0.038368 0.003819 2 C -0.038007 0.414949 0.414949 -0.036015 3 N -0.013080 -0.037710 -0.037710 0.393916 4 H -0.000819 -0.010661 0.008868 -0.054333 5 H -0.030690 -0.004501 -0.004501 -0.000672 6 H -0.036351 -0.007983 0.008071 -0.000819 7 H 0.587620 0.008071 -0.007983 0.004817 8 H 0.008071 0.605169 -0.036750 0.008868 9 H -0.007983 -0.036750 0.605169 -0.010661 10 H 0.004817 0.008868 -0.010661 0.488782 Mulliken charges: 1 1 C -0.390624 2 C -0.068381 3 N -0.472886 4 H 0.202299 5 H 0.113341 6 H 0.108062 7 H 0.108062 8 H 0.098915 9 H 0.098915 10 H 0.202299 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.061160 2 C 0.129449 3 N -0.068289 APT charges: 1 1 C 0.018884 2 C 0.386180 3 N -0.485601 4 H 0.131877 5 H -0.033774 6 H -0.026646 7 H -0.026646 8 H -0.048076 9 H -0.048076 10 H 0.131877 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.068182 2 C 0.290028 3 N -0.221846 Electronic spatial extent (au): = 211.3854 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0032 Y= -0.9113 Z= -0.0000 Tot= 1.3553 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.5928 YY= -20.8484 ZZ= -19.3832 XY= 2.7232 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9847 YY= 0.7597 ZZ= 2.2249 XY= 2.7232 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1751 YYY= -0.4494 ZZZ= 0.0000 XYY= -1.4038 XXY= -4.1228 XXZ= 0.0000 XZZ= -2.8922 YZZ= -1.3006 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -203.8020 YYYY= -67.7135 ZZZZ= -39.3535 XXXY= 17.4671 XXXZ= -0.0000 YYYX= 7.8065 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -41.5733 XXZZ= -35.8627 YYZZ= -15.5202 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 3.4895 N-N= 8.262660679605D+01 E-N=-4.792090354239D+02 KE= 1.345855933969D+02 Symmetry A' KE= 1.278677702982D+02 Symmetry A" KE= 6.717823098643D+00 Exact polarizability: 40.811 -0.391 35.943 -0.000 0.000 33.408 Approx polarizability: 48.452 0.899 47.556 0.000 0.000 46.961 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 --- -3.5491 -2.8593 -0.0004 0.0006 0.0009 2.8181 Low frequencies --- 247.0700 277.7153 401.6285 Diagonal vibrational polarizability: 8.4339911 1.1732678 18.9209055 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 -- 247.0699 277.7144 401.6285 Red. masses -- 1.0150 1.1693 2.1327 Frc consts -- 0.0365 0.0531 0.2027 IR Inten -- 20.7037 27.0564 7.2973 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.02 0.00 0.00 0.03 0.18 0.02 -0.00 2 6 0.00 0.00 -0.02 -0.00 -0.00 -0.08 -0.01 -0.17 0.00 3 7 0.00 -0.00 0.00 -0.00 0.00 0.08 -0.16 0.09 -0.00 4 1 -0.16 0.37 0.25 0.29 -0.37 -0.16 -0.39 0.15 0.01 5 1 -0.00 0.00 0.40 -0.00 0.00 0.42 -0.03 0.37 -0.00 6 1 -0.23 -0.29 -0.23 -0.25 -0.17 -0.10 0.43 0.04 0.01 7 1 0.23 0.29 -0.23 0.25 0.17 -0.10 0.43 0.04 -0.01 8 1 -0.01 0.00 -0.02 0.05 0.12 -0.17 0.03 -0.16 -0.01 9 1 0.01 -0.00 -0.02 -0.05 -0.12 -0.17 0.03 -0.16 0.01 10 1 0.16 -0.37 0.25 -0.29 0.37 -0.16 -0.39 0.15 -0.01 4 5 6 A" A' A' Frequencies -- 780.0728 838.7876 890.0836 Red. masses -- 1.0933 1.8397 1.4986 Frc consts -- 0.3920 0.7626 0.6995 IR Inten -- 0.9543 140.3803 35.7715 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.03 -0.11 0.06 -0.00 0.15 -0.00 0.00 2 6 0.00 0.00 0.08 -0.01 -0.09 0.00 -0.02 0.11 -0.00 3 7 -0.00 0.00 -0.01 0.21 -0.03 -0.00 -0.04 -0.08 -0.00 4 1 -0.16 -0.06 -0.08 -0.56 0.32 0.12 -0.38 0.10 0.06 5 1 0.00 -0.00 -0.17 -0.15 0.14 -0.00 0.46 -0.50 0.00 6 1 0.27 -0.27 -0.17 -0.10 0.07 0.00 -0.20 -0.06 -0.04 7 1 -0.27 0.27 -0.17 -0.10 0.07 -0.00 -0.20 -0.06 0.04 8 1 -0.08 0.45 -0.26 -0.02 -0.06 -0.01 -0.18 0.11 0.00 9 1 0.08 -0.45 -0.26 -0.02 -0.06 0.01 -0.18 0.11 -0.00 10 1 0.16 0.06 -0.08 -0.56 0.32 -0.12 -0.38 0.10 -0.06 7 8 9 A" A' A' Frequencies -- 1007.5162 1053.5289 1141.9035 Red. masses -- 1.1117 3.3545 2.1016 Frc consts -- 0.6649 2.1937 1.6146 IR Inten -- 0.8427 28.3406 9.7050 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.08 -0.09 0.21 -0.00 -0.06 -0.12 0.00 2 6 -0.00 -0.00 -0.06 0.33 -0.10 0.00 0.11 0.21 -0.00 3 7 0.00 0.00 -0.02 -0.17 -0.07 0.00 -0.06 -0.13 0.00 4 1 0.44 0.11 0.12 -0.15 -0.14 -0.03 -0.30 0.03 0.07 5 1 -0.00 0.00 -0.16 0.12 -0.16 0.00 -0.34 0.36 -0.00 6 1 0.25 -0.23 -0.10 -0.44 0.18 -0.02 0.36 -0.01 0.07 7 1 -0.25 0.23 -0.10 -0.44 0.18 0.02 0.36 -0.01 -0.07 8 1 -0.33 -0.15 0.08 0.31 -0.12 0.00 0.26 0.18 0.02 9 1 0.33 0.15 0.08 0.31 -0.12 -0.00 0.26 0.18 -0.02 10 1 -0.44 -0.11 0.12 -0.15 -0.14 0.03 -0.30 0.03 -0.07 10 11 12 A" A' A" Frequencies -- 1270.5387 1382.4592 1388.6191 Red. masses -- 1.4161 1.2715 1.1514 Frc consts -- 1.3468 1.4318 1.3081 IR Inten -- 0.0432 13.4729 0.0709 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.12 0.01 0.06 -0.00 0.00 0.00 0.02 2 6 0.00 0.00 0.14 -0.14 0.01 -0.00 -0.00 0.00 0.07 3 7 -0.00 -0.00 -0.05 0.00 -0.03 0.00 0.00 -0.00 -0.08 4 1 0.32 0.10 0.08 0.01 0.05 0.04 0.36 0.15 0.07 5 1 -0.00 -0.00 0.23 0.14 -0.15 -0.00 0.00 -0.00 0.04 6 1 -0.19 0.27 0.09 0.00 -0.10 -0.10 0.08 -0.04 0.00 7 1 0.19 -0.27 0.09 0.00 -0.10 0.10 -0.08 0.04 0.00 8 1 -0.36 0.29 -0.06 0.66 -0.08 0.03 0.57 0.09 -0.02 9 1 0.36 -0.29 -0.06 0.66 -0.08 -0.03 -0.57 -0.09 -0.02 10 1 -0.32 -0.10 0.08 0.01 0.05 -0.04 -0.36 -0.15 0.07 13 14 15 A' A' A" Frequencies -- 1406.9836 1487.0552 1493.6227 Red. masses -- 1.2434 1.0459 1.0449 Frc consts -- 1.4502 1.3627 1.3734 IR Inten -- 8.2362 0.2793 8.5896 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.08 -0.00 -0.02 -0.03 0.00 -0.00 -0.00 -0.05 2 6 -0.03 0.01 0.00 -0.01 0.04 0.00 -0.00 -0.00 -0.03 3 7 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.01 4 1 0.01 0.00 0.00 -0.00 0.01 0.00 -0.05 -0.02 -0.01 5 1 -0.26 0.51 -0.00 0.13 -0.24 -0.00 0.00 -0.00 0.70 6 1 -0.50 0.17 0.16 0.11 0.39 0.29 0.48 0.11 0.05 7 1 -0.50 0.17 -0.16 0.11 0.39 -0.29 -0.48 -0.11 0.05 8 1 0.12 -0.03 0.02 0.01 -0.36 0.29 -0.00 -0.05 0.00 9 1 0.12 -0.03 -0.02 0.01 -0.36 -0.29 0.00 0.05 0.00 10 1 0.01 0.00 -0.00 -0.00 0.01 -0.00 0.05 0.02 -0.01 16 17 18 A' A' A' Frequencies -- 1505.1582 1663.3927 3009.9976 Red. masses -- 1.0826 1.0864 1.0344 Frc consts -- 1.4450 1.7710 5.5219 IR Inten -- 3.2557 26.8854 25.2239 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 -0.00 0.00 -0.00 -0.04 0.03 -0.00 2 6 -0.03 -0.07 0.00 0.02 -0.02 -0.00 0.00 -0.00 -0.00 3 7 0.00 -0.00 -0.00 -0.05 -0.06 0.00 -0.00 0.00 -0.00 4 1 0.00 -0.02 -0.01 0.29 0.49 0.41 -0.00 -0.00 0.00 5 1 0.11 -0.21 -0.00 0.00 -0.01 0.00 0.49 0.32 -0.00 6 1 0.06 0.34 0.26 -0.01 0.02 0.01 -0.01 -0.33 0.47 7 1 0.06 0.34 -0.26 -0.01 0.02 -0.01 -0.01 -0.33 -0.47 8 1 0.11 0.39 -0.34 -0.06 -0.00 -0.01 -0.00 0.01 0.01 9 1 0.11 0.39 0.34 -0.06 -0.00 0.01 -0.00 0.01 -0.01 10 1 0.00 -0.02 0.01 0.29 0.49 -0.41 -0.00 -0.00 -0.00 19 20 21 A' A" A' Frequencies -- 3023.8696 3047.2379 3072.3889 Red. masses -- 1.0602 1.1035 1.1003 Frc consts -- 5.7117 6.0374 6.1193 IR Inten -- 31.5605 3.5846 49.5446 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.00 -0.00 0.05 -0.05 -0.07 -0.00 2 6 -0.00 -0.07 -0.00 0.00 0.00 -0.08 -0.00 -0.01 -0.00 3 7 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 4 1 -0.00 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.00 0.00 5 1 -0.12 -0.08 0.00 0.00 0.00 0.01 0.68 0.42 -0.00 6 1 0.00 -0.03 0.05 0.00 0.21 -0.29 -0.01 0.23 -0.34 7 1 0.00 -0.03 -0.05 -0.00 -0.21 -0.29 -0.01 0.23 0.34 8 1 0.02 0.40 0.57 0.02 0.37 0.48 0.00 0.07 0.10 9 1 0.02 0.40 -0.57 -0.02 -0.37 0.48 0.00 0.07 -0.10 10 1 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 22 23 24 A" A' A" Frequencies -- 3079.9800 3482.5543 3557.2752 Red. masses -- 1.1044 1.0486 1.0932 Frc consts -- 6.1727 7.4927 8.1502 IR Inten -- 60.2430 1.5692 0.7997 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 -0.00 -0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.05 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 7 0.00 -0.00 0.00 0.01 0.05 0.00 0.00 0.00 -0.08 4 1 -0.00 0.00 -0.01 -0.08 -0.38 0.59 -0.07 -0.41 0.56 5 1 -0.00 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 1 -0.00 -0.36 0.49 0.00 -0.00 0.00 0.00 -0.00 -0.00 7 1 0.00 0.36 0.49 0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 1 0.01 0.21 0.28 0.00 -0.01 -0.01 0.00 0.01 0.01 9 1 -0.01 -0.21 0.28 0.00 -0.01 0.01 -0.00 -0.01 0.01 10 1 0.00 -0.00 -0.01 -0.08 -0.38 -0.59 0.07 0.41 0.56 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 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 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 45.05785 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 56.187700 207.809094 232.198112 X 0.996563 0.082838 0.000000 Y -0.082838 0.996563 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.54151 0.41680 0.37302 Rotational constants (GHZ): 32.11986 8.68461 7.77242 Zero-point vibrational energy 242300.2 (Joules/Mol) 57.91115 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 355.48 399.57 577.85 1122.35 1206.83 (Kelvin) 1280.63 1449.59 1515.79 1642.94 1828.02 1989.05 1997.91 2024.34 2139.54 2148.99 2165.59 2393.25 4330.72 4350.67 4384.30 4420.48 4431.40 5010.62 5118.13 Zero-point correction= 0.092287 (Hartree/Particle) Thermal correction to Energy= 0.096715 Thermal correction to Enthalpy= 0.097659 Thermal correction to Gibbs Free Energy= 0.066770 Sum of electronic and zero-point Energies= -135.131951 Sum of electronic and thermal Energies= -135.127523 Sum of electronic and thermal Enthalpies= -135.126579 Sum of electronic and thermal Free Energies= -135.157468 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 60.690 14.395 65.013 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.342 Rotational 0.889 2.981 22.521 Vibrational 58.912 8.433 5.150 Vibration 1 0.661 1.768 1.751 Vibration 2 0.679 1.715 1.548 Vibration 3 0.767 1.467 0.957 Q Log10(Q) Ln(Q) Total Bot 0.194113D-30 -30.711945 -70.716867 Total V=0 0.546040D+12 11.737224 27.025958 Vib (Bot) 0.876027D-42 -42.057483 -96.840933 Vib (Bot) 1 0.791035D+00 -0.101804 -0.234413 Vib (Bot) 2 0.693132D+00 -0.159184 -0.366536 Vib (Bot) 3 0.443254D+00 -0.353347 -0.813612 Vib (V=0) 0.246426D+01 0.391687 0.901892 Vib (V=0) 1 0.143581D+01 0.157096 0.361728 Vib (V=0) 2 0.135465D+01 0.131828 0.303545 Vib (V=0) 3 0.116819D+01 0.067512 0.155453 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.118880D+08 7.075110 16.291042 Rotational 0.186392D+05 4.270428 9.833023 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037284 -0.000000000 0.000037800 2 6 -0.000156161 -0.000000000 -0.000135494 3 7 0.000165845 0.000000000 0.000094837 4 1 -0.000050505 0.000017234 -0.000011617 5 1 -0.000001949 0.000000000 0.000003029 6 1 -0.000001963 -0.000001133 -0.000009086 7 1 -0.000001963 0.000001133 -0.000009086 8 1 0.000029959 0.000000011 0.000020617 9 1 0.000029959 -0.000000011 0.000020617 10 1 -0.000050505 -0.000017234 -0.000011617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165845 RMS 0.000055034 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000089882 RMS 0.000025633 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 --- 0.00238 0.00277 0.02877 0.04180 0.04374 Eigenvalues --- 0.04471 0.04681 0.08544 0.11403 0.12050 Eigenvalues --- 0.12872 0.14304 0.15655 0.18071 0.23035 Eigenvalues --- 0.27437 0.32074 0.32386 0.32837 0.32923 Eigenvalues --- 0.33760 0.35431 0.44342 0.44420 Angle between quadratic step and forces= 31.69 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026144 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 2.15D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89329 -0.00002 0.00000 -0.00021 -0.00021 2.89308 R2 2.06783 0.00000 0.00000 0.00002 0.00002 2.06784 R3 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 R4 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 R5 2.76971 0.00009 0.00000 0.00059 0.00059 2.77031 R6 2.06698 -0.00001 0.00000 -0.00004 -0.00004 2.06693 R7 2.06698 -0.00001 0.00000 -0.00004 -0.00004 2.06693 R8 1.91931 -0.00001 0.00000 0.00000 0.00000 1.91931 R9 1.91931 -0.00001 0.00000 0.00000 0.00000 1.91931 A1 1.94000 -0.00001 0.00000 -0.00005 -0.00005 1.93995 A2 1.93762 0.00001 0.00000 0.00010 0.00010 1.93772 A3 1.93762 0.00001 0.00000 0.00010 0.00010 1.93772 A4 1.88220 -0.00000 0.00000 -0.00007 -0.00007 1.88213 A5 1.88220 -0.00000 0.00000 -0.00007 -0.00007 1.88213 A6 1.88177 -0.00001 0.00000 -0.00003 -0.00003 1.88174 A7 2.02564 -0.00001 0.00000 -0.00017 -0.00017 2.02547 A8 1.91328 0.00002 0.00000 0.00031 0.00031 1.91359 A9 1.91328 0.00002 0.00000 0.00031 0.00031 1.91359 A10 1.87602 -0.00002 0.00000 -0.00032 -0.00032 1.87571 A11 1.87602 -0.00002 0.00000 -0.00032 -0.00032 1.87571 A12 1.85139 0.00000 0.00000 0.00019 0.00019 1.85158 A13 1.93228 -0.00007 0.00000 -0.00063 -0.00063 1.93165 A14 1.93228 -0.00007 0.00000 -0.00063 -0.00063 1.93165 A15 1.86161 0.00006 0.00000 0.00021 0.00021 1.86181 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01277 -0.00001 0.00000 -0.00029 -0.00029 -1.01307 D3 1.01277 0.00001 0.00000 0.00029 0.00029 1.01307 D4 -1.04649 -0.00000 0.00000 -0.00005 -0.00005 -1.04654 D5 1.08233 -0.00002 0.00000 -0.00035 -0.00035 1.08199 D6 3.10788 0.00001 0.00000 0.00024 0.00024 3.10812 D7 1.04649 0.00000 0.00000 0.00005 0.00005 1.04654 D8 -3.10788 -0.00001 0.00000 -0.00024 -0.00024 -3.10812 D9 -1.08233 0.00002 0.00000 0.00035 0.00035 -1.08199 D10 1.03043 -0.00000 0.00000 -0.00027 -0.00027 1.03016 D11 -1.03043 0.00000 0.00000 0.00027 0.00027 -1.03016 D12 -1.11800 -0.00001 0.00000 -0.00031 -0.00031 -1.11831 D13 3.10433 -0.00000 0.00000 0.00022 0.00022 3.10456 D14 -3.10433 0.00000 0.00000 -0.00022 -0.00022 -3.10456 D15 1.11800 0.00001 0.00000 0.00031 0.00031 1.11831 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000709 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-1.117650D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5311 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0942 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4657 -DE/DX = 0.0001 ! ! R6 R(2,8) 1.0938 -DE/DX = 0.0 ! ! R7 R(2,9) 1.0938 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0157 -DE/DX = 0.0 ! ! R9 R(3,10) 1.0157 -DE/DX = 0.0 ! ! A1 A(2,1,5) 111.1537 -DE/DX = 0.0 ! ! A2 A(2,1,6) 111.0172 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.0172 -DE/DX = 0.0 ! ! A4 A(5,1,6) 107.8421 -DE/DX = 0.0 ! ! A5 A(5,1,7) 107.8421 -DE/DX = 0.0 ! ! A6 A(6,1,7) 107.8173 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.0607 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.6229 -DE/DX = 0.0 ! ! A9 A(1,2,9) 109.6229 -DE/DX = 0.0 ! ! A10 A(3,2,8) 107.4883 -DE/DX = 0.0 ! ! A11 A(3,2,9) 107.4883 -DE/DX = 0.0 ! ! A12 A(8,2,9) 106.0766 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.7115 -DE/DX = -0.0001 ! ! A14 A(2,3,10) 110.7115 -DE/DX = -0.0001 ! ! A15 A(4,3,10) 106.6622 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) -58.0277 -DE/DX = 0.0 ! ! D3 D(5,1,2,9) 58.0277 -DE/DX = 0.0 ! ! D4 D(6,1,2,3) -59.9593 -DE/DX = 0.0 ! ! D5 D(6,1,2,8) 62.0131 -DE/DX = 0.0 ! ! D6 D(6,1,2,9) 178.0684 -DE/DX = 0.0 ! ! D7 D(7,1,2,3) 59.9593 -DE/DX = 0.0 ! ! D8 D(7,1,2,8) -178.0684 -DE/DX = 0.0 ! ! D9 D(7,1,2,9) -62.0131 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 59.0391 -DE/DX = 0.0 ! ! D11 D(1,2,3,10) -59.0391 -DE/DX = 0.0 ! ! D12 D(8,2,3,4) -64.0566 -DE/DX = 0.0 ! ! D13 D(8,2,3,10) 177.8653 -DE/DX = 0.0 ! ! D14 D(9,2,3,4) -177.8653 -DE/DX = 0.0 ! ! D15 D(9,2,3,10) 64.0566 -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 0.533224D+00 0.135532D+01 0.452087D+01 x 0.491598D-01 0.124952D+00 0.416794D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.530953D+00 -0.134955D+01 -0.450161D+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 0.367208D+02 0.544146D+01 0.605444D+01 aniso 0.655105D+01 0.970765D+00 0.108012D+01 xx 0.373271D+02 0.553131D+01 0.615441D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.334083D+02 0.495060D+01 0.550829D+01 zx 0.223021D+01 0.330482D+00 0.367711D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.394269D+02 0.584246D+01 0.650062D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00559282 0.00000000 -0.00729401 6 0.25896276 0.00000000 -2.88947115 7 2.84407514 0.00000000 -3.88371014 1 3.80915666 -1.53947563 -3.26534765 1 -1.98083547 0.00000000 0.56717790 1 0.90294467 -1.67039188 0.81581936 1 0.90294467 1.67039188 0.81581936 1 -0.70720863 -1.65159098 -3.67123105 1 -0.70720863 1.65159098 -3.67123105 1 3.80915666 1.53947563 -3.26534765 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.533224D+00 0.135532D+01 0.452087D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.533224D+00 0.135532D+01 0.452087D+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 0.367208D+02 0.544146D+01 0.605444D+01 aniso 0.655105D+01 0.970765D+00 0.108012D+01 xx 0.377544D+02 0.559463D+01 0.622487D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.334083D+02 0.495060D+01 0.550829D+01 zx -0.238505D+01 -0.353429D+00 -0.393242D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.389996D+02 0.577914D+01 0.643016D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\Freq\RB3LYP\6-311+G(2d,p)\C2H7N1\ESSELMAN\18-Jun- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C2H7N ethylamine anti\\0,1\C,0.0025911365,0.,0.0041162386 \C,-0.0045140914,0.,1.5351641996\N,1.3091367854,0.,2.1851711054\H,1.84 78287681,0.8146554203,1.9064244831\H,-1.0160780521,0.,-0.3954977211\H, 0.5155838784,0.8839333148,-0.3858227407\H,0.5155838784,-0.8839333148,- 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"PERFECTION IS NOT AN ACCIDENT" -- EAGLE ELECTRIC MANUFACTURING CO.,INC. NY Job cpu time: 0 days 0 hours 3 minutes 6.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 12.4 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 18 17:50:41 2026.