Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/417772/Gau-28783.inp" -scrdir="/scratch/webmo-13362/417772/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 28784. 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 30-Sep-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- C3H9N (R)-ethylmethylamine -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 H 2 B2 1 A1 C 2 B3 1 A2 3 D1 0 C 4 B4 2 A3 1 D2 0 H 5 B5 4 A4 2 D3 0 H 5 B6 4 A5 2 D4 0 H 5 B7 4 A6 2 D5 0 H 4 B8 2 A7 1 D6 0 H 4 B9 2 A8 1 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.44641 B2 1.02048 B3 1.44991 B4 1.53442 B5 1.11386 B6 1.1145 B7 1.11476 B8 1.11606 B9 1.11584 B10 1.11404 B11 1.11391 B12 1.1136 A1 108.5392 A2 114.05608 A3 114.09672 A4 112.06212 A5 111.06883 A6 110.71688 A7 107.18212 A8 109.47291 A9 110.70934 A10 108.83697 A11 111.38158 D1 120.97693 D2 62.34782 D3 -69.63947 D4 51.65476 D5 171.22703 D6 -177.19588 D7 -61.84175 D8 -65.47998 D9 53.19578 D10 171.77599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4464 estimate D2E/DX2 ! ! R2 R(1,11) 1.114 estimate D2E/DX2 ! ! R3 R(1,12) 1.1139 estimate D2E/DX2 ! ! R4 R(1,13) 1.1136 estimate D2E/DX2 ! ! R5 R(2,3) 1.0205 estimate D2E/DX2 ! ! R6 R(2,4) 1.4499 estimate D2E/DX2 ! ! R7 R(4,5) 1.5344 estimate D2E/DX2 ! ! R8 R(4,9) 1.1161 estimate D2E/DX2 ! ! R9 R(4,10) 1.1158 estimate D2E/DX2 ! ! R10 R(5,6) 1.1139 estimate D2E/DX2 ! ! R11 R(5,7) 1.1145 estimate D2E/DX2 ! ! R12 R(5,8) 1.1148 estimate D2E/DX2 ! ! A1 A(2,1,11) 110.7093 estimate D2E/DX2 ! ! A2 A(2,1,12) 108.837 estimate D2E/DX2 ! ! A3 A(2,1,13) 111.3816 estimate D2E/DX2 ! ! A4 A(11,1,12) 108.0972 estimate D2E/DX2 ! ! A5 A(11,1,13) 110.0104 estimate D2E/DX2 ! ! A6 A(12,1,13) 107.6914 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.5392 estimate D2E/DX2 ! ! A8 A(1,2,4) 114.0561 estimate D2E/DX2 ! ! A9 A(3,2,4) 108.4208 estimate D2E/DX2 ! ! A10 A(2,4,5) 114.0967 estimate D2E/DX2 ! ! A11 A(2,4,9) 107.1821 estimate D2E/DX2 ! ! A12 A(2,4,10) 109.4729 estimate D2E/DX2 ! ! A13 A(5,4,9) 108.7507 estimate D2E/DX2 ! ! A14 A(5,4,10) 110.3356 estimate D2E/DX2 ! ! A15 A(9,4,10) 106.6917 estimate D2E/DX2 ! ! A16 A(4,5,6) 112.0621 estimate D2E/DX2 ! ! A17 A(4,5,7) 111.0688 estimate D2E/DX2 ! ! A18 A(4,5,8) 110.7169 estimate D2E/DX2 ! ! A19 A(6,5,7) 108.3118 estimate D2E/DX2 ! ! A20 A(6,5,8) 106.8071 estimate D2E/DX2 ! ! A21 A(7,5,8) 107.6728 estimate D2E/DX2 ! ! D1 D(11,1,2,3) -65.48 estimate D2E/DX2 ! ! D2 D(11,1,2,4) 55.4969 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 53.1958 estimate D2E/DX2 ! ! D4 D(12,1,2,4) 174.1727 estimate D2E/DX2 ! ! D5 D(13,1,2,3) 171.776 estimate D2E/DX2 ! ! D6 D(13,1,2,4) -67.2471 estimate D2E/DX2 ! ! D7 D(1,2,4,5) 62.3478 estimate D2E/DX2 ! ! D8 D(1,2,4,9) -177.1959 estimate D2E/DX2 ! ! D9 D(1,2,4,10) -61.8417 estimate D2E/DX2 ! ! D10 D(3,2,4,5) -176.6094 estimate D2E/DX2 ! ! D11 D(3,2,4,9) -56.1531 estimate D2E/DX2 ! ! D12 D(3,2,4,10) 59.201 estimate D2E/DX2 ! ! D13 D(2,4,5,6) -69.6395 estimate D2E/DX2 ! ! D14 D(2,4,5,7) 51.6548 estimate D2E/DX2 ! ! D15 D(2,4,5,8) 171.227 estimate D2E/DX2 ! ! D16 D(9,4,5,6) 170.7847 estimate D2E/DX2 ! ! D17 D(9,4,5,7) -67.9211 estimate D2E/DX2 ! ! D18 D(9,4,5,8) 51.6512 estimate D2E/DX2 ! ! D19 D(10,4,5,6) 54.0862 estimate D2E/DX2 ! ! D20 D(10,4,5,7) 175.3805 estimate D2E/DX2 ! ! D21 D(10,4,5,8) -65.0473 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.446415 3 1 0 0.967526 0.000000 1.770881 4 6 0 -0.681445 1.135150 2.037443 5 6 0 -2.176033 1.214225 1.699200 6 1 0 -2.349857 1.466813 0.628378 7 1 0 -2.688149 0.249036 1.918896 8 1 0 -2.675496 2.007364 2.302651 9 1 0 -0.568239 1.047919 3.144316 10 1 0 -0.165210 2.077261 1.735738 11 1 0 0.432467 0.948083 -0.393956 12 1 0 0.631584 -0.844126 -0.359656 13 1 0 -1.026289 -0.148329 -0.405993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.446415 0.000000 3 H 2.017951 1.020483 0.000000 4 C 2.429837 1.449913 2.019586 0.000000 5 C 3.016080 2.504668 3.370674 1.534424 0.000000 6 H 2.840463 2.888348 3.802879 2.208861 1.113856 7 H 3.312148 2.740694 3.667137 2.196842 1.114504 8 H 4.060787 3.452670 4.193316 2.192563 1.114759 9 H 3.362700 2.074584 2.311500 1.116060 2.168184 10 H 2.712027 2.103810 2.366292 1.115840 2.188510 11 H 1.114042 2.114912 2.423152 2.680950 3.355056 12 H 1.113912 2.091253 2.316159 3.374561 4.044553 13 H 1.113598 2.122895 2.955686 2.781477 2.758677 6 7 8 9 10 6 H 0.000000 7 H 1.806339 0.000000 8 H 1.789254 1.799763 0.000000 9 H 3.111202 2.575633 2.463629 0.000000 10 H 2.524198 3.121086 2.574454 1.790550 0.000000 11 H 3.009248 3.946668 4.248905 3.678416 2.483516 12 H 3.899441 4.172221 5.114260 4.158993 3.682398 13 H 2.330331 2.885270 3.834534 3.774322 3.206512 11 12 13 11 H 0.000000 12 H 1.803563 0.000000 13 H 1.824893 1.798561 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.472404 -0.559894 0.101753 2 7 0 -0.693894 0.566720 -0.363844 3 1 0 -1.202237 1.424437 -0.146373 4 6 0 0.627918 0.655622 0.225357 5 6 0 1.537310 -0.538589 -0.092952 6 1 0 1.199962 -1.469183 0.417799 7 1 0 1.572655 -0.734164 -1.189592 8 1 0 2.579872 -0.342684 0.249646 9 1 0 1.103597 1.584353 -0.170597 10 1 0 0.534899 0.788784 1.329311 11 1 0 -1.553192 -0.550678 1.212824 12 1 0 -2.500488 -0.485745 -0.320556 13 1 0 -1.034757 -1.524998 -0.240503 --------------------------------------------------------------------- Rotational constants (GHZ): 14.1977217 5.2061957 4.3159002 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5372400312 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 5.70D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5651140. 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) = -174.474460207 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0108 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30918 -10.20519 -10.19980 -10.17736 -0.89735 Alpha occ. eigenvalues -- -0.73335 -0.66271 -0.57682 -0.48937 -0.45288 Alpha occ. eigenvalues -- -0.42705 -0.39942 -0.38039 -0.35526 -0.34806 Alpha occ. eigenvalues -- -0.33219 -0.21054 Alpha virt. eigenvalues -- 0.08084 0.11457 0.13672 0.15362 0.16128 Alpha virt. eigenvalues -- 0.17098 0.17342 0.19616 0.20199 0.21650 Alpha virt. eigenvalues -- 0.24262 0.28520 0.51390 0.53898 0.54803 Alpha virt. eigenvalues -- 0.56877 0.59643 0.62754 0.67033 0.68165 Alpha virt. eigenvalues -- 0.74575 0.80122 0.82823 0.84184 0.86562 Alpha virt. eigenvalues -- 0.88166 0.88911 0.90698 0.94391 0.95469 Alpha virt. eigenvalues -- 0.97409 0.97805 1.01514 1.08449 1.28004 Alpha virt. eigenvalues -- 1.36765 1.44261 1.51126 1.58336 1.70483 Alpha virt. eigenvalues -- 1.78537 1.88754 1.94318 1.95848 2.04075 Alpha virt. eigenvalues -- 2.04812 2.13302 2.16501 2.24577 2.28467 Alpha virt. eigenvalues -- 2.29813 2.36291 2.38263 2.49651 2.64624 Alpha virt. eigenvalues -- 2.69046 2.78117 3.89673 4.18435 4.25484 Alpha virt. eigenvalues -- 4.43160 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.964461 0.328705 -0.043511 -0.059807 -0.005181 0.002979 2 N 0.328705 6.832346 0.315246 0.336062 -0.057007 -0.002957 3 H -0.043511 0.315246 0.479126 -0.039165 0.006530 -0.000081 4 C -0.059807 0.336062 -0.039165 4.860649 0.372353 -0.033509 5 C -0.005181 -0.057007 0.006530 0.372353 5.102213 0.376139 6 H 0.002979 -0.002957 -0.000081 -0.033509 0.376139 0.575438 7 H -0.000581 0.004246 -0.000069 -0.032051 0.364026 -0.031422 8 H 0.000072 0.003381 -0.000186 -0.026488 0.365128 -0.030551 9 H 0.006478 -0.041364 -0.003908 0.379788 -0.032489 0.004740 10 H -0.007303 -0.062723 -0.004394 0.358059 -0.052588 -0.005862 11 H 0.355701 -0.060789 -0.004213 -0.005749 -0.001970 0.000045 12 H 0.377416 -0.033871 -0.004670 0.005932 0.000143 -0.000052 13 H 0.382148 -0.039721 0.006066 -0.005913 0.005858 0.000743 7 8 9 10 11 12 1 C -0.000581 0.000072 0.006478 -0.007303 0.355701 0.377416 2 N 0.004246 0.003381 -0.041364 -0.062723 -0.060789 -0.033871 3 H -0.000069 -0.000186 -0.003908 -0.004394 -0.004213 -0.004670 4 C -0.032051 -0.026488 0.379788 0.358059 -0.005749 0.005932 5 C 0.364026 0.365128 -0.032489 -0.052588 -0.001970 0.000143 6 H -0.031422 -0.030551 0.004740 -0.005862 0.000045 -0.000052 7 H 0.566800 -0.026884 -0.004374 0.006098 0.000385 -0.000064 8 H -0.026884 0.577508 -0.004016 0.001003 0.000038 -0.000003 9 H -0.004374 -0.004016 0.610552 -0.047067 -0.000346 -0.000228 10 H 0.006098 0.001003 -0.047067 0.697183 0.017086 -0.000299 11 H 0.000385 0.000038 -0.000346 0.017086 0.671102 -0.038613 12 H -0.000064 -0.000003 -0.000228 -0.000299 -0.038613 0.577362 13 H -0.000297 -0.000123 0.000051 -0.001519 -0.044425 -0.026023 13 1 C 0.382148 2 N -0.039721 3 H 0.006066 4 C -0.005913 5 C 0.005858 6 H 0.000743 7 H -0.000297 8 H -0.000123 9 H 0.000051 10 H -0.001519 11 H -0.044425 12 H -0.026023 13 H 0.568834 Mulliken charges: 1 1 C -0.301575 2 N -0.521553 3 H 0.293230 4 C -0.110161 5 C -0.443155 6 H 0.144352 7 H 0.154190 8 H 0.141123 9 H 0.132183 10 H 0.102326 11 H 0.111749 12 H 0.142970 13 H 0.154322 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.107465 2 N -0.228323 4 C 0.124348 5 C -0.003490 Electronic spatial extent (au): = 352.7504 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1967 Y= 0.2779 Z= 0.8751 Tot= 0.9390 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8110 YY= -25.7296 ZZ= -29.4712 XY= -0.5630 XZ= -0.6155 YZ= 0.7163 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1929 YY= 1.2743 ZZ= -2.4672 XY= -0.5630 XZ= -0.6155 YZ= 0.7163 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.2153 YYY= 4.3234 ZZZ= 0.4013 XYY= -2.5751 XXY= 2.7656 XXZ= -0.7661 XZZ= 0.7801 YZZ= -0.6116 YYZ= -0.4799 XYZ= -0.8357 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -291.0308 YYYY= -111.1324 ZZZZ= -61.0882 XXXY= -2.6607 XXXZ= 4.6281 YYYX= -4.1697 YYYZ= -1.0608 ZZZX= -2.2059 ZZZY= 1.4559 XXYY= -68.6412 XXZZ= -61.5872 YYZZ= -30.5778 XXYZ= 0.3589 YYXZ= 0.1092 ZZXY= -0.4749 N-N= 1.345372400312D+02 E-N=-6.728929419519D+02 KE= 1.726154244635D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006483142 -0.003667938 -0.009996229 2 7 -0.003555196 -0.014336497 0.005490032 3 1 -0.003019387 -0.001081894 0.000034293 4 6 0.003711973 0.008849594 0.012644059 5 6 -0.009385432 0.001602226 -0.002436985 6 1 0.001480515 -0.003422480 0.010939201 7 1 0.006615877 0.009435926 -0.002569483 8 1 0.006653745 -0.007940839 -0.005921927 9 1 -0.001024635 0.001561530 -0.010906209 10 1 -0.007433068 0.001279638 0.002533660 11 1 -0.005117120 -0.003940607 -0.006404618 12 1 -0.007137688 0.008648465 0.002290621 13 1 0.011727275 0.003012874 0.004303586 ------------------------------------------------------------------- Cartesian Forces: Max 0.014336497 RMS 0.006684349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012776727 RMS 0.005164313 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00311 0.01032 0.01078 0.02979 0.04021 Eigenvalues --- 0.05350 0.05417 0.05516 0.07352 0.07731 Eigenvalues --- 0.09757 0.11265 0.13053 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21976 Eigenvalues --- 0.23467 0.29019 0.31967 0.31989 0.32101 Eigenvalues --- 0.32128 0.32176 0.32189 0.32195 0.32222 Eigenvalues --- 0.38256 0.38719 0.44261 RFO step: Lambda=-6.15045887D-03 EMin= 3.10590099D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04170743 RMS(Int)= 0.00089996 Iteration 2 RMS(Cart)= 0.00124320 RMS(Int)= 0.00032170 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00032170 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73333 0.00981 0.00000 0.02494 0.02494 2.75827 R2 2.10523 -0.00307 0.00000 -0.00938 -0.00938 2.09586 R3 2.10499 -0.01134 0.00000 -0.03457 -0.03457 2.07042 R4 2.10440 -0.01278 0.00000 -0.03891 -0.03891 2.06549 R5 1.92843 -0.00285 0.00000 -0.00636 -0.00636 1.92208 R6 2.73994 0.01035 0.00000 0.02663 0.02663 2.76657 R7 2.89964 -0.00525 0.00000 -0.01771 -0.01771 2.88193 R8 2.10905 -0.01104 0.00000 -0.03389 -0.03389 2.07516 R9 2.10863 -0.00304 0.00000 -0.00934 -0.00934 2.09930 R10 2.10488 -0.01153 0.00000 -0.03513 -0.03513 2.06976 R11 2.10611 -0.01172 0.00000 -0.03579 -0.03579 2.07032 R12 2.10659 -0.01184 0.00000 -0.03618 -0.03618 2.07041 A1 1.93224 0.01191 0.00000 0.07583 0.07533 2.00757 A2 1.89956 0.00091 0.00000 0.00820 0.00735 1.90691 A3 1.94398 -0.00291 0.00000 -0.02446 -0.02426 1.91971 A4 1.88665 -0.00336 0.00000 -0.00604 -0.00741 1.87924 A5 1.92004 -0.00600 0.00000 -0.04113 -0.04071 1.87933 A6 1.87957 -0.00088 0.00000 -0.01391 -0.01401 1.86556 A7 1.89437 -0.00090 0.00000 -0.00669 -0.00667 1.88769 A8 1.99065 0.00221 0.00000 0.00816 0.00816 1.99882 A9 1.89230 -0.00072 0.00000 -0.00518 -0.00517 1.88713 A10 1.99136 -0.00472 0.00000 -0.01948 -0.01941 1.97195 A11 1.87068 0.00084 0.00000 0.00020 -0.00019 1.87049 A12 1.91066 0.00732 0.00000 0.06375 0.06370 1.97437 A13 1.89806 0.00109 0.00000 -0.00928 -0.00950 1.88856 A14 1.92572 -0.00360 0.00000 -0.02929 -0.02917 1.89655 A15 1.86212 -0.00062 0.00000 -0.00501 -0.00572 1.85640 A16 1.95585 0.00111 0.00000 0.00699 0.00700 1.96286 A17 1.93852 -0.00171 0.00000 -0.01188 -0.01190 1.92661 A18 1.93237 -0.00182 0.00000 -0.00971 -0.00973 1.92264 A19 1.89040 0.00006 0.00000 -0.00191 -0.00190 1.88850 A20 1.86414 0.00076 0.00000 0.00756 0.00758 1.87172 A21 1.87925 0.00176 0.00000 0.00998 0.00992 1.88916 D1 -1.14284 -0.00195 0.00000 -0.03953 -0.04021 -1.18305 D2 0.96860 -0.00206 0.00000 -0.04560 -0.04629 0.92231 D3 0.92844 0.00161 0.00000 0.00331 0.00380 0.93224 D4 3.03989 0.00149 0.00000 -0.00276 -0.00228 3.03760 D5 2.99806 -0.00065 0.00000 -0.02335 -0.02314 2.97492 D6 -1.17368 -0.00076 0.00000 -0.02942 -0.02922 -1.20290 D7 1.08817 0.00063 0.00000 0.07280 0.07270 1.16088 D8 -3.09265 -0.00034 0.00000 0.04914 0.04897 -3.04368 D9 -1.07934 0.00312 0.00000 0.07584 0.07612 -1.00323 D10 -3.08242 0.00041 0.00000 0.06588 0.06578 -3.01663 D11 -0.98006 -0.00055 0.00000 0.04222 0.04205 -0.93801 D12 1.03325 0.00290 0.00000 0.06893 0.06920 1.10245 D13 -1.21544 -0.00117 0.00000 -0.00914 -0.00910 -1.22454 D14 0.90155 -0.00152 0.00000 -0.01514 -0.01512 0.88642 D15 2.98848 -0.00163 0.00000 -0.01676 -0.01669 2.97179 D16 2.98075 0.00003 0.00000 0.00971 0.00975 2.99050 D17 -1.18545 -0.00032 0.00000 0.00371 0.00373 -1.18172 D18 0.90148 -0.00043 0.00000 0.00210 0.00216 0.90364 D19 0.94398 0.00218 0.00000 0.03779 0.03770 0.98169 D20 3.06097 0.00182 0.00000 0.03179 0.03168 3.09265 D21 -1.13529 0.00172 0.00000 0.03017 0.03012 -1.10517 Item Value Threshold Converged? Maximum Force 0.012777 0.000450 NO RMS Force 0.005164 0.000300 NO Maximum Displacement 0.122227 0.001800 NO RMS Displacement 0.041890 0.001200 NO Predicted change in Energy=-3.258903D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030579 0.002440 -0.015605 2 7 0 -0.027269 -0.012490 1.442785 3 1 0 0.925274 -0.050488 1.797399 4 6 0 -0.688250 1.151011 2.036657 5 6 0 -2.177751 1.217727 1.716156 6 1 0 -2.369246 1.453737 0.663901 7 1 0 -2.660752 0.261577 1.945828 8 1 0 -2.658615 1.997824 2.316647 9 1 0 -0.575046 1.067373 3.125726 10 1 0 -0.218592 2.114963 1.746287 11 1 0 0.461665 0.923281 -0.458635 12 1 0 0.631008 -0.845958 -0.362135 13 1 0 -0.972143 -0.127603 -0.430699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459614 0.000000 3 H 2.022440 1.017120 0.000000 4 C 2.459209 1.464006 2.025908 0.000000 5 C 3.058209 2.492537 3.353167 1.525052 0.000000 6 H 2.885681 2.870774 3.794914 2.191312 1.095268 7 H 3.340304 2.695069 3.602637 2.165665 1.095565 8 H 4.080775 3.424760 4.160464 2.162828 1.095615 9 H 3.371769 2.073271 2.294564 1.098126 2.139663 10 H 2.762083 2.157493 2.449534 1.110900 2.155051 11 H 1.109080 2.174885 2.500570 2.756928 3.432628 12 H 1.095617 2.094215 2.320119 3.388588 4.057982 13 H 1.093008 2.101424 2.927551 2.793437 2.805778 6 7 8 9 10 6 H 0.000000 7 H 1.774699 0.000000 8 H 1.763897 1.775406 0.000000 9 H 3.070670 2.528168 2.421076 0.000000 10 H 2.496817 3.072296 2.508535 1.768434 0.000000 11 H 3.091203 3.996096 4.311959 3.734057 2.597025 12 H 3.916998 4.170013 5.107308 4.156991 3.732870 13 H 2.377117 2.941214 3.861287 3.772772 3.214998 11 12 13 11 H 0.000000 12 H 1.779943 0.000000 13 H 1.777905 1.758075 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510852 -0.530660 0.107150 2 7 0 -0.674795 0.564806 -0.373927 3 1 0 -1.160792 1.439050 -0.189437 4 6 0 0.647872 0.638705 0.249294 5 6 0 1.539976 -0.546494 -0.104595 6 1 0 1.202876 -1.478143 0.362315 7 1 0 1.563000 -0.696264 -1.189630 8 1 0 2.564396 -0.363610 0.238171 9 1 0 1.129884 1.553441 -0.120576 10 1 0 0.604328 0.733142 1.355316 11 1 0 -1.631372 -0.580115 1.208552 12 1 0 -2.510235 -0.442783 -0.333179 13 1 0 -1.100490 -1.487663 -0.225137 --------------------------------------------------------------------- Rotational constants (GHZ): 14.4215790 5.0963332 4.2814849 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4559939490 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 5.71D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/417772/Gau-28784.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999945 -0.007085 0.000497 0.007653 Ang= -1.20 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5651140. 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) = -174.477431264 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001450376 -0.000112204 -0.001384528 2 7 -0.000285848 0.000752489 -0.001415266 3 1 0.000381223 -0.000746419 0.001143712 4 6 0.001416580 0.002555489 0.002146604 5 6 -0.002875987 -0.000714070 -0.000328290 6 1 0.000271310 -0.000383533 -0.000332195 7 1 0.000068552 -0.000146474 -0.000045312 8 1 0.000097558 0.000383541 -0.000046668 9 1 0.001183748 -0.000470619 -0.000605584 10 1 0.000113857 -0.001463725 -0.000776579 11 1 -0.000766939 -0.000044671 0.001414307 12 1 0.000168058 -0.000007436 0.000747143 13 1 -0.001222488 0.000397633 -0.000517344 ------------------------------------------------------------------- Cartesian Forces: Max 0.002875987 RMS 0.001026470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002500797 RMS 0.000721441 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.97D-03 DEPred=-3.26D-03 R= 9.12D-01 TightC=F SS= 1.41D+00 RLast= 2.39D-01 DXNew= 5.0454D-01 7.1828D-01 Trust test= 9.12D-01 RLast= 2.39D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00310 0.01006 0.01080 0.02981 0.04141 Eigenvalues --- 0.05361 0.05570 0.05602 0.06957 0.07746 Eigenvalues --- 0.09830 0.11299 0.13007 0.15900 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16958 0.21713 Eigenvalues --- 0.23622 0.29072 0.31271 0.31987 0.32083 Eigenvalues --- 0.32112 0.32153 0.32188 0.32197 0.33246 Eigenvalues --- 0.38306 0.38760 0.44357 RFO step: Lambda=-3.67143487D-04 EMin= 3.09891899D-03 Quartic linear search produced a step of -0.03159. Iteration 1 RMS(Cart)= 0.03825342 RMS(Int)= 0.00081248 Iteration 2 RMS(Cart)= 0.00091685 RMS(Int)= 0.00001978 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00001978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75827 -0.00027 -0.00079 0.00106 0.00028 2.75855 R2 2.09586 -0.00090 0.00030 -0.00336 -0.00306 2.09280 R3 2.07042 -0.00014 0.00109 -0.00283 -0.00174 2.06868 R4 2.06549 0.00127 0.00123 0.00110 0.00233 2.06781 R5 1.92208 0.00078 0.00020 0.00127 0.00147 1.92355 R6 2.76657 -0.00031 -0.00084 0.00107 0.00023 2.76680 R7 2.88193 0.00250 0.00056 0.00709 0.00765 2.88958 R8 2.07516 -0.00044 0.00107 -0.00370 -0.00263 2.07253 R9 2.09930 -0.00102 0.00029 -0.00373 -0.00343 2.09586 R10 2.06976 0.00019 0.00111 -0.00188 -0.00078 2.06898 R11 2.07032 0.00009 0.00113 -0.00223 -0.00110 2.06922 R12 2.07041 0.00020 0.00114 -0.00191 -0.00076 2.06965 A1 2.00757 -0.00174 -0.00238 -0.00667 -0.00905 1.99853 A2 1.90691 -0.00055 -0.00023 -0.00142 -0.00163 1.90528 A3 1.91971 0.00050 0.00077 0.00127 0.00202 1.92173 A4 1.87924 0.00116 0.00023 0.00618 0.00645 1.88568 A5 1.87933 0.00020 0.00129 -0.00417 -0.00291 1.87642 A6 1.86556 0.00061 0.00044 0.00581 0.00625 1.87181 A7 1.88769 0.00057 0.00021 0.00221 0.00242 1.89011 A8 1.99882 -0.00155 -0.00026 -0.00582 -0.00608 1.99274 A9 1.88713 0.00038 0.00016 0.00075 0.00091 1.88804 A10 1.97195 -0.00110 0.00061 -0.00766 -0.00705 1.96490 A11 1.87049 -0.00017 0.00001 -0.00282 -0.00278 1.86772 A12 1.97437 -0.00066 -0.00201 -0.00654 -0.00855 1.96582 A13 1.88856 0.00097 0.00030 0.00942 0.00971 1.89827 A14 1.89655 0.00106 0.00092 0.00426 0.00511 1.90166 A15 1.85640 0.00001 0.00018 0.00475 0.00488 1.86128 A16 1.96286 -0.00045 -0.00022 -0.00310 -0.00332 1.95954 A17 1.92661 -0.00005 0.00038 -0.00128 -0.00091 1.92570 A18 1.92264 -0.00004 0.00031 0.00003 0.00034 1.92299 A19 1.88850 0.00007 0.00006 -0.00149 -0.00144 1.88706 A20 1.87172 0.00028 -0.00024 0.00241 0.00217 1.87388 A21 1.88916 0.00023 -0.00031 0.00376 0.00345 1.89261 D1 -1.18305 -0.00018 0.00127 -0.01174 -0.01044 -1.19350 D2 0.92231 -0.00029 0.00146 -0.01298 -0.01149 0.91082 D3 0.93224 -0.00029 -0.00012 -0.00938 -0.00952 0.92272 D4 3.03760 -0.00040 0.00007 -0.01062 -0.01056 3.02704 D5 2.97492 0.00041 0.00073 -0.00245 -0.00173 2.97318 D6 -1.20290 0.00030 0.00092 -0.00369 -0.00278 -1.20569 D7 1.16088 0.00042 -0.00230 0.05270 0.05042 1.21130 D8 -3.04368 0.00087 -0.00155 0.05797 0.05644 -2.98725 D9 -1.00323 0.00040 -0.00240 0.05831 0.05587 -0.94735 D10 -3.01663 0.00042 -0.00208 0.05227 0.05021 -2.96642 D11 -0.93801 0.00086 -0.00133 0.05755 0.05623 -0.88178 D12 1.10245 0.00040 -0.00219 0.05788 0.05567 1.15812 D13 -1.22454 0.00044 0.00029 0.04485 0.04514 -1.17941 D14 0.88642 0.00019 0.00048 0.03994 0.04042 0.92684 D15 2.97179 0.00042 0.00053 0.04382 0.04434 3.01613 D16 2.99050 0.00067 -0.00031 0.04676 0.04648 3.03698 D17 -1.18172 0.00041 -0.00012 0.04184 0.04176 -1.13996 D18 0.90364 0.00064 -0.00007 0.04572 0.04568 0.94933 D19 0.98169 -0.00041 -0.00119 0.03398 0.03276 1.01445 D20 3.09265 -0.00066 -0.00100 0.02907 0.02804 3.12069 D21 -1.10517 -0.00043 -0.00095 0.03295 0.03197 -1.07320 Item Value Threshold Converged? Maximum Force 0.002501 0.000450 NO RMS Force 0.000721 0.000300 NO Maximum Displacement 0.129507 0.001800 NO RMS Displacement 0.038212 0.001200 NO Predicted change in Energy=-1.934377D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041808 0.015854 -0.020797 2 7 0 -0.045200 -0.022558 1.435861 3 1 0 0.898827 -0.089019 1.810708 4 6 0 -0.690688 1.150073 2.029117 5 6 0 -2.188633 1.210895 1.728107 6 1 0 -2.391801 1.389191 0.667142 7 1 0 -2.672726 0.271374 2.014360 8 1 0 -2.654424 2.026326 2.291663 9 1 0 -0.551642 1.078081 3.114617 10 1 0 -0.220305 2.102791 1.711103 11 1 0 0.493864 0.940436 -0.429773 12 1 0 0.637088 -0.834789 -0.367803 13 1 0 -0.955309 -0.085260 -0.459992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459760 0.000000 3 H 2.024819 1.017897 0.000000 4 C 2.454619 1.464129 2.027218 0.000000 5 C 3.075980 2.490205 3.350971 1.529099 0.000000 6 H 2.877806 2.844381 3.784320 2.192245 1.094858 7 H 3.402330 2.706465 3.595462 2.168133 1.094982 8 H 4.081561 3.426131 4.163124 2.166336 1.095210 9 H 3.363232 2.070292 2.272919 1.096734 2.149369 10 H 2.724607 2.150239 2.463008 1.109083 2.161037 11 H 1.107461 2.167611 2.498705 2.737381 3.453315 12 H 1.094699 2.092472 2.317453 3.383474 4.069688 13 H 1.094239 2.103923 2.931538 2.791369 2.826461 6 7 8 9 10 6 H 0.000000 7 H 1.772972 0.000000 8 H 1.764647 1.776819 0.000000 9 H 3.077841 2.521971 2.449105 0.000000 10 H 2.512861 3.075779 2.503564 1.769086 0.000000 11 H 3.119561 4.055702 4.300824 3.697935 2.538593 12 H 3.897610 4.225301 5.108110 4.147215 3.699506 13 H 2.346901 3.033006 3.862304 3.780759 3.168825 11 12 13 11 H 0.000000 12 H 1.782072 0.000000 13 H 1.775689 1.762391 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.516848 -0.527072 0.109522 2 7 0 -0.669693 0.553724 -0.385562 3 1 0 -1.154060 1.435605 -0.231323 4 6 0 0.640903 0.633068 0.262292 5 6 0 1.551331 -0.537956 -0.109147 6 1 0 1.189053 -1.489306 0.293844 7 1 0 1.622564 -0.634201 -1.197562 8 1 0 2.557868 -0.375612 0.290868 9 1 0 1.109782 1.565297 -0.075241 10 1 0 0.567727 0.696198 1.367156 11 1 0 -1.640120 -0.546839 1.209923 12 1 0 -2.510544 -0.440138 -0.341450 13 1 0 -1.106730 -1.495305 -0.193280 --------------------------------------------------------------------- Rotational constants (GHZ): 14.5204069 5.0575864 4.2814648 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4195981017 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 5.75D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/417772/Gau-28784.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999992 -0.002893 0.002673 -0.000983 Ang= -0.47 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5651140. 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) = -174.477703594 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000633764 0.000010701 -0.000214337 2 7 -0.000032550 0.000241099 -0.000912958 3 1 -0.000161700 -0.000557638 0.000427263 4 6 0.000062934 0.000643648 0.000182417 5 6 -0.000388660 -0.000341264 0.000778619 6 1 0.000238192 -0.000033644 -0.000417793 7 1 0.000024820 -0.000299886 0.000057598 8 1 -0.000202807 0.000487412 0.000097065 9 1 0.000194046 0.000076502 0.000228945 10 1 -0.000071030 -0.000183271 -0.000453843 11 1 -0.000056216 0.000293714 0.000406718 12 1 0.000174283 -0.000246257 -0.000016760 13 1 -0.000415076 -0.000091113 -0.000162933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000912958 RMS 0.000346912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000697754 RMS 0.000257105 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.72D-04 DEPred=-1.93D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 8.4853D-01 5.4680D-01 Trust test= 1.41D+00 RLast= 1.82D-01 DXMaxT set to 5.47D-01 ITU= 1 1 0 Eigenvalues --- 0.00273 0.00546 0.01079 0.03000 0.04207 Eigenvalues --- 0.05379 0.05544 0.05617 0.07047 0.07745 Eigenvalues --- 0.10147 0.11296 0.13017 0.15856 0.15999 Eigenvalues --- 0.16000 0.16000 0.16149 0.16642 0.22138 Eigenvalues --- 0.23950 0.30027 0.31976 0.31997 0.32104 Eigenvalues --- 0.32148 0.32187 0.32197 0.32675 0.32919 Eigenvalues --- 0.38648 0.38886 0.44476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.56423051D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.36386 -1.36386 Iteration 1 RMS(Cart)= 0.05623693 RMS(Int)= 0.00142558 Iteration 2 RMS(Cart)= 0.00175309 RMS(Int)= 0.00002960 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00002958 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75855 0.00001 0.00038 0.00061 0.00098 2.75953 R2 2.09280 0.00007 -0.00417 0.00330 -0.00087 2.09193 R3 2.06868 0.00029 -0.00237 0.00233 -0.00004 2.06864 R4 2.06781 0.00045 0.00317 -0.00114 0.00203 2.06985 R5 1.92355 0.00004 0.00200 -0.00157 0.00043 1.92398 R6 2.76680 0.00053 0.00032 0.00330 0.00361 2.77041 R7 2.88958 0.00021 0.01043 -0.00725 0.00318 2.89276 R8 2.07253 0.00025 -0.00359 0.00304 -0.00055 2.07197 R9 2.09586 -0.00006 -0.00468 0.00294 -0.00175 2.09412 R10 2.06898 0.00035 -0.00106 0.00167 0.00061 2.06960 R11 2.06922 0.00026 -0.00150 0.00145 -0.00005 2.06916 R12 2.06965 0.00050 -0.00104 0.00248 0.00143 2.07108 A1 1.99853 -0.00070 -0.01234 0.00332 -0.00905 1.98948 A2 1.90528 0.00005 -0.00223 0.00312 0.00088 1.90616 A3 1.92173 0.00010 0.00275 -0.00180 0.00092 1.92265 A4 1.88568 0.00033 0.00879 -0.00311 0.00568 1.89136 A5 1.87642 0.00022 -0.00397 0.00318 -0.00084 1.87558 A6 1.87181 0.00004 0.00852 -0.00535 0.00317 1.87498 A7 1.89011 -0.00004 0.00330 -0.00369 -0.00039 1.88972 A8 1.99274 -0.00014 -0.00829 0.00560 -0.00269 1.99005 A9 1.88804 0.00013 0.00124 0.00067 0.00192 1.88996 A10 1.96490 -0.00001 -0.00962 0.00603 -0.00360 1.96130 A11 1.86772 0.00015 -0.00379 0.00516 0.00142 1.86913 A12 1.96582 -0.00029 -0.01166 0.00572 -0.00595 1.95987 A13 1.89827 -0.00017 0.01324 -0.01233 0.00087 1.89914 A14 1.90166 0.00025 0.00697 -0.00332 0.00354 1.90520 A15 1.86128 0.00008 0.00666 -0.00229 0.00427 1.86555 A16 1.95954 -0.00047 -0.00453 -0.00312 -0.00767 1.95187 A17 1.92570 -0.00013 -0.00124 -0.00079 -0.00205 1.92365 A18 1.92299 0.00018 0.00047 0.00253 0.00300 1.92599 A19 1.88706 0.00021 -0.00196 0.00184 -0.00016 1.88690 A20 1.87388 0.00012 0.00295 -0.00110 0.00186 1.87574 A21 1.89261 0.00012 0.00471 0.00074 0.00545 1.89806 D1 -1.19350 -0.00013 -0.01424 -0.00359 -0.01782 -1.21132 D2 0.91082 -0.00008 -0.01567 -0.00175 -0.01741 0.89342 D3 0.92272 -0.00014 -0.01298 -0.00303 -0.01600 0.90672 D4 3.02704 -0.00010 -0.01441 -0.00118 -0.01559 3.01145 D5 2.97318 -0.00000 -0.00236 -0.00872 -0.01109 2.96209 D6 -1.20569 0.00004 -0.00379 -0.00687 -0.01068 -1.21636 D7 1.21130 0.00050 0.06877 0.02146 0.09026 1.30156 D8 -2.98725 0.00037 0.07697 0.01316 0.09014 -2.89710 D9 -0.94735 0.00040 0.07620 0.01676 0.09292 -0.85443 D10 -2.96642 0.00045 0.06848 0.02088 0.08939 -2.87703 D11 -0.88178 0.00033 0.07669 0.01258 0.08927 -0.79250 D12 1.15812 0.00036 0.07592 0.01617 0.09205 1.25017 D13 -1.17941 0.00017 0.06156 -0.01672 0.04482 -1.13458 D14 0.92684 0.00003 0.05512 -0.01704 0.03810 0.96493 D15 3.01613 0.00021 0.06047 -0.01501 0.04547 3.06160 D16 3.03698 0.00011 0.06339 -0.01873 0.04469 3.08167 D17 -1.13996 -0.00003 0.05695 -0.01904 0.03796 -1.10200 D18 0.94933 0.00015 0.06230 -0.01701 0.04534 0.99466 D19 1.01445 -0.00002 0.04468 -0.00745 0.03718 1.05163 D20 3.12069 -0.00017 0.03825 -0.00776 0.03045 -3.13204 D21 -1.07320 0.00001 0.04360 -0.00573 0.03783 -1.03537 Item Value Threshold Converged? Maximum Force 0.000698 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.184392 0.001800 NO RMS Displacement 0.056135 0.001200 NO Predicted change in Energy=-1.360420D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068634 0.029650 -0.032885 2 7 0 -0.076062 -0.036504 1.418703 3 1 0 0.849830 -0.148654 1.827023 4 6 0 -0.699291 1.150917 2.011061 5 6 0 -2.207646 1.205978 1.755862 6 1 0 -2.436724 1.318098 0.690790 7 1 0 -2.685445 0.287368 2.111936 8 1 0 -2.651904 2.060028 2.279675 9 1 0 -0.525251 1.100703 3.092437 10 1 0 -0.235368 2.091695 1.653668 11 1 0 0.556668 0.955002 -0.394819 12 1 0 0.657036 -0.827417 -0.375720 13 1 0 -0.913618 -0.033470 -0.513419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.460281 0.000000 3 H 2.025171 1.018125 0.000000 4 C 2.454519 1.466039 2.030402 0.000000 5 C 3.124870 2.490199 3.344885 1.530782 0.000000 6 H 2.908714 2.817362 3.774099 2.188547 1.095183 7 H 3.500233 2.719255 3.573439 2.168110 1.094954 8 H 4.107517 3.430989 4.164771 2.170561 1.095969 9 H 3.356708 2.072775 2.247891 1.096442 2.151271 10 H 2.681214 2.147048 2.495370 1.108159 2.164444 11 H 1.107001 2.161549 2.498116 2.721043 3.511389 12 H 1.094677 2.093545 2.312999 3.383808 4.109105 13 H 1.095315 2.105850 2.932693 2.796732 2.891431 6 7 8 9 10 6 H 0.000000 7 H 1.773111 0.000000 8 H 1.766726 1.780894 0.000000 9 H 3.077157 2.507854 2.470534 0.000000 10 H 2.524193 3.077090 2.496504 1.770919 0.000000 11 H 3.204806 4.152211 4.320757 3.654139 2.472993 12 H 3.913059 4.313162 5.132013 4.140479 3.665518 13 H 2.365735 3.183520 3.899455 3.799917 3.110083 11 12 13 11 H 0.000000 12 H 1.785345 0.000000 13 H 1.775637 1.765296 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539422 -0.513812 0.112095 2 7 0 -0.660482 0.532926 -0.401933 3 1 0 -1.134811 1.427757 -0.297682 4 6 0 0.633173 0.615499 0.282837 5 6 0 1.577118 -0.521759 -0.115791 6 1 0 1.196271 -1.497858 0.202974 7 1 0 1.704175 -0.544507 -1.203111 8 1 0 2.559074 -0.383308 0.350834 9 1 0 1.089229 1.570468 -0.003922 10 1 0 0.524968 0.628700 1.385622 11 1 0 -1.673950 -0.489258 1.210616 12 1 0 -2.523597 -0.420915 -0.358105 13 1 0 -1.143202 -1.501129 -0.148541 --------------------------------------------------------------------- Rotational constants (GHZ): 14.8416131 4.9411440 4.2544861 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2051631179 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 5.80D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/417772/Gau-28784.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999982 -0.004526 0.003994 -0.000262 Ang= -0.69 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5651140. 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) = -174.477848867 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000418699 0.000455654 0.000667025 2 7 0.000257911 0.000423168 -0.000105017 3 1 -0.000420807 -0.000161637 0.000077526 4 6 -0.000426605 -0.000889229 -0.000373116 5 6 0.000866403 -0.000117032 0.000255488 6 1 -0.000164945 -0.000000056 -0.000259124 7 1 -0.000112212 0.000040135 0.000006817 8 1 -0.000101961 -0.000010787 -0.000014864 9 1 0.000122871 0.000269588 0.000283611 10 1 0.000035960 0.000250939 -0.000002210 11 1 0.000282681 0.000013220 -0.000313853 12 1 0.000022041 -0.000084202 -0.000235378 13 1 0.000057362 -0.000189760 0.000013094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000889229 RMS 0.000314932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000505872 RMS 0.000180021 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -1.45D-04 DEPred=-1.36D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.57D-01 DXNew= 9.1960D-01 7.6966D-01 Trust test= 1.07D+00 RLast= 2.57D-01 DXMaxT set to 7.70D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00245 0.00519 0.01084 0.03031 0.04227 Eigenvalues --- 0.05444 0.05570 0.05630 0.07153 0.07802 Eigenvalues --- 0.10167 0.11277 0.12987 0.15959 0.16000 Eigenvalues --- 0.16000 0.16009 0.16154 0.17159 0.22135 Eigenvalues --- 0.23851 0.30269 0.31982 0.32032 0.32105 Eigenvalues --- 0.32161 0.32189 0.32198 0.32577 0.33573 Eigenvalues --- 0.38677 0.38885 0.44640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.54009602D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03182 0.13583 -0.16766 Iteration 1 RMS(Cart)= 0.00818993 RMS(Int)= 0.00003609 Iteration 2 RMS(Cart)= 0.00003909 RMS(Int)= 0.00000643 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75953 -0.00013 0.00008 -0.00031 -0.00023 2.75930 R2 2.09193 0.00024 -0.00054 0.00104 0.00050 2.09242 R3 2.06864 0.00015 -0.00029 0.00064 0.00035 2.06899 R4 2.06985 -0.00005 0.00045 -0.00036 0.00009 2.06994 R5 1.92398 -0.00033 0.00026 -0.00087 -0.00061 1.92337 R6 2.77041 -0.00051 0.00015 -0.00117 -0.00102 2.76940 R7 2.89276 -0.00048 0.00138 -0.00239 -0.00100 2.89176 R8 2.07197 0.00029 -0.00046 0.00114 0.00068 2.07265 R9 2.09412 0.00023 -0.00063 0.00103 0.00040 2.09452 R10 2.06960 0.00029 -0.00011 0.00094 0.00083 2.07042 R11 2.06916 0.00002 -0.00019 0.00018 -0.00001 2.06916 R12 2.07108 0.00003 -0.00008 0.00020 0.00012 2.07120 A1 1.98948 0.00040 -0.00180 0.00360 0.00179 1.99127 A2 1.90616 0.00014 -0.00025 0.00055 0.00031 1.90646 A3 1.92265 -0.00009 0.00037 -0.00066 -0.00030 1.92234 A4 1.89136 -0.00030 0.00126 -0.00246 -0.00120 1.89016 A5 1.87558 -0.00000 -0.00052 0.00119 0.00067 1.87625 A6 1.87498 -0.00019 0.00115 -0.00261 -0.00147 1.87351 A7 1.88972 0.00018 0.00039 0.00221 0.00260 1.89232 A8 1.99005 -0.00025 -0.00110 0.00028 -0.00083 1.98922 A9 1.88996 0.00010 0.00021 0.00171 0.00192 1.89188 A10 1.96130 -0.00031 -0.00130 -0.00036 -0.00166 1.95964 A11 1.86913 0.00022 -0.00042 0.00264 0.00223 1.87136 A12 1.95987 0.00011 -0.00162 0.00104 -0.00059 1.95928 A13 1.89914 0.00008 0.00166 -0.00041 0.00123 1.90037 A14 1.90520 0.00005 0.00097 -0.00107 -0.00013 1.90507 A15 1.86555 -0.00014 0.00095 -0.00188 -0.00094 1.86461 A16 1.95187 0.00011 -0.00080 0.00094 0.00013 1.95200 A17 1.92365 0.00011 -0.00022 0.00064 0.00042 1.92407 A18 1.92599 0.00009 0.00015 0.00056 0.00072 1.92670 A19 1.88690 -0.00011 -0.00025 -0.00044 -0.00069 1.88621 A20 1.87574 -0.00010 0.00042 -0.00067 -0.00025 1.87549 A21 1.89806 -0.00012 0.00075 -0.00113 -0.00038 1.89768 D1 -1.21132 0.00005 -0.00232 0.00215 -0.00017 -1.21149 D2 0.89342 0.00015 -0.00248 0.00608 0.00360 0.89702 D3 0.90672 0.00004 -0.00210 0.00183 -0.00027 0.90644 D4 3.01145 0.00014 -0.00227 0.00576 0.00349 3.01495 D5 2.96209 -0.00016 -0.00064 -0.00141 -0.00205 2.96004 D6 -1.21636 -0.00006 -0.00081 0.00252 0.00171 -1.21465 D7 1.30156 -0.00006 0.01133 -0.00183 0.00951 1.31106 D8 -2.89710 -0.00001 0.01233 -0.00084 0.01149 -2.88561 D9 -0.85443 0.00002 0.01232 -0.00092 0.01140 -0.84304 D10 -2.87703 0.00008 0.01126 0.00238 0.01365 -2.86338 D11 -0.79250 0.00014 0.01227 0.00337 0.01564 -0.77687 D12 1.25017 0.00016 0.01226 0.00329 0.01554 1.26571 D13 -1.13458 0.00007 0.00899 0.00048 0.00948 -1.12511 D14 0.96493 0.00008 0.00799 0.00098 0.00897 0.97390 D15 3.06160 0.00006 0.00888 0.00034 0.00923 3.07082 D16 3.08167 -0.00006 0.00921 -0.00230 0.00692 3.08859 D17 -1.10200 -0.00005 0.00821 -0.00181 0.00641 -1.09559 D18 0.99466 -0.00008 0.00910 -0.00244 0.00667 1.00133 D19 1.05163 0.00003 0.00668 0.00076 0.00743 1.05906 D20 -3.13204 0.00004 0.00567 0.00126 0.00692 -3.12512 D21 -1.03537 0.00002 0.00656 0.00062 0.00718 -1.02820 Item Value Threshold Converged? Maximum Force 0.000506 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.025915 0.001800 NO RMS Displacement 0.008191 0.001200 NO Predicted change in Energy=-7.603863D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071249 0.033526 -0.033726 2 7 0 -0.079316 -0.037066 1.416931 3 1 0 0.842784 -0.157955 1.830497 4 6 0 -0.699942 1.150854 2.009690 5 6 0 -2.208508 1.203756 1.758492 6 1 0 -2.440955 1.304384 0.692552 7 1 0 -2.685940 0.289231 2.125395 8 1 0 -2.651632 2.063367 2.274238 9 1 0 -0.521511 1.105151 3.090915 10 1 0 -0.237805 2.090944 1.647546 11 1 0 0.567566 0.956108 -0.392255 12 1 0 0.654574 -0.826648 -0.378050 13 1 0 -0.909706 -0.022257 -0.517914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.460157 0.000000 3 H 2.026638 1.017802 0.000000 4 C 2.453305 1.465501 2.031033 0.000000 5 C 3.127104 2.487923 3.342129 1.530251 0.000000 6 H 2.907530 2.810970 3.770451 2.188504 1.095621 7 H 3.511308 2.720823 3.569151 2.167942 1.094951 8 H 4.106219 3.429811 4.164388 2.170659 1.096031 9 H 3.356058 2.074227 2.246195 1.096801 2.151983 10 H 2.674913 2.146330 2.501738 1.108372 2.164043 11 H 1.107264 2.162870 2.501502 2.722837 3.520459 12 H 1.094863 2.093798 2.315222 3.383272 4.109086 13 H 1.095364 2.105562 2.933372 2.794454 2.893445 6 7 8 9 10 6 H 0.000000 7 H 1.773018 0.000000 8 H 1.766966 1.780700 0.000000 9 H 3.078328 2.506533 2.474380 0.000000 10 H 2.526769 3.076992 2.494006 1.770760 0.000000 11 H 3.217033 4.167564 4.324285 3.652503 2.469264 12 H 3.907657 4.321048 5.130089 4.141104 3.662202 13 H 2.360070 3.199862 3.896184 3.800709 3.099402 11 12 13 11 H 0.000000 12 H 1.784934 0.000000 13 H 1.776322 1.764533 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.540694 -0.511867 0.112573 2 7 0 -0.658571 0.531037 -0.403441 3 1 0 -1.130958 1.427620 -0.309051 4 6 0 0.632345 0.613638 0.285331 5 6 0 1.577985 -0.520312 -0.116657 6 1 0 1.192856 -1.499643 0.188258 7 1 0 1.714799 -0.532336 -1.202960 8 1 0 2.556226 -0.388806 0.359823 9 1 0 1.088242 1.571557 0.006902 10 1 0 0.520227 0.619969 1.387999 11 1 0 -1.682589 -0.481522 1.210287 12 1 0 -2.522498 -0.421947 -0.363560 13 1 0 -1.144120 -1.500909 -0.141090 --------------------------------------------------------------------- Rotational constants (GHZ): 14.8693532 4.9359069 4.2566719 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2178473542 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 5.80D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/417772/Gau-28784.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000682 0.000626 0.000155 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5651140. 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) = -174.477857584 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000186469 0.000050477 0.000476352 2 7 0.000194322 0.000316228 -0.000189394 3 1 -0.000166896 -0.000068805 -0.000037789 4 6 -0.000242042 -0.000506930 -0.000308836 5 6 0.000375112 0.000024867 0.000145159 6 1 -0.000048610 0.000005956 0.000008923 7 1 -0.000079240 0.000018838 -0.000010780 8 1 -0.000085161 -0.000006695 -0.000011794 9 1 0.000015662 0.000125053 0.000049899 10 1 0.000021934 0.000160216 0.000074011 11 1 0.000116486 -0.000021880 -0.000085489 12 1 0.000008365 -0.000040635 -0.000135076 13 1 0.000076537 -0.000056691 0.000024815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000506930 RMS 0.000172678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000280017 RMS 0.000081780 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -8.72D-06 DEPred=-7.60D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.04D-02 DXNew= 1.2944D+00 1.2131D-01 Trust test= 1.15D+00 RLast= 4.04D-02 DXMaxT set to 7.70D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00236 0.00475 0.01053 0.02820 0.04448 Eigenvalues --- 0.05441 0.05491 0.05594 0.07086 0.07760 Eigenvalues --- 0.10120 0.11385 0.12979 0.15458 0.15985 Eigenvalues --- 0.16000 0.16002 0.16153 0.16841 0.22567 Eigenvalues --- 0.25906 0.29884 0.31812 0.32013 0.32105 Eigenvalues --- 0.32147 0.32187 0.32320 0.32585 0.33014 Eigenvalues --- 0.38460 0.39877 0.44304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-4.27145948D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.84638 -0.80736 -0.16539 0.12637 Iteration 1 RMS(Cart)= 0.00528429 RMS(Int)= 0.00001501 Iteration 2 RMS(Cart)= 0.00001615 RMS(Int)= 0.00000457 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75930 -0.00028 -0.00019 -0.00097 -0.00117 2.75813 R2 2.09242 0.00006 0.00077 -0.00054 0.00024 2.09266 R3 2.06899 0.00008 0.00052 -0.00013 0.00038 2.06938 R4 2.06994 -0.00008 -0.00014 -0.00006 -0.00020 2.06974 R5 1.92337 -0.00016 -0.00069 0.00012 -0.00057 1.92280 R6 2.76940 -0.00015 -0.00075 -0.00005 -0.00080 2.76859 R7 2.89176 -0.00018 -0.00169 0.00097 -0.00072 2.89104 R8 2.07265 0.00005 0.00089 -0.00064 0.00024 2.07290 R9 2.09452 0.00012 0.00071 -0.00022 0.00049 2.09501 R10 2.07042 0.00000 0.00082 -0.00068 0.00015 2.07057 R11 2.06916 0.00002 0.00013 -0.00007 0.00006 2.06921 R12 2.07120 0.00002 0.00025 -0.00012 0.00013 2.07133 A1 1.99127 0.00010 0.00231 -0.00138 0.00093 1.99220 A2 1.90646 0.00012 0.00050 0.00033 0.00083 1.90730 A3 1.92234 -0.00002 -0.00048 0.00039 -0.00008 1.92226 A4 1.89016 -0.00013 -0.00161 0.00041 -0.00120 1.88896 A5 1.87625 0.00001 0.00090 -0.00034 0.00056 1.87681 A6 1.87351 -0.00009 -0.00191 0.00070 -0.00121 1.87230 A7 1.89232 -0.00004 0.00188 -0.00056 0.00131 1.89363 A8 1.98922 0.00013 -0.00004 0.00095 0.00091 1.99013 A9 1.89188 0.00003 0.00159 0.00046 0.00204 1.89393 A10 1.95964 0.00009 -0.00066 0.00116 0.00050 1.96014 A11 1.87136 0.00002 0.00229 -0.00156 0.00073 1.87209 A12 1.95928 0.00003 0.00035 0.00029 0.00064 1.95992 A13 1.90037 -0.00006 -0.00015 -0.00013 -0.00027 1.90010 A14 1.90507 -0.00004 -0.00062 0.00071 0.00012 1.90519 A15 1.86461 -0.00005 -0.00125 -0.00062 -0.00186 1.86276 A16 1.95200 0.00003 0.00023 -0.00005 0.00019 1.95218 A17 1.92407 0.00009 0.00039 0.00049 0.00088 1.92495 A18 1.92670 0.00009 0.00068 0.00031 0.00099 1.92770 A19 1.88621 -0.00006 -0.00041 -0.00038 -0.00079 1.88543 A20 1.87549 -0.00007 -0.00041 -0.00022 -0.00063 1.87486 A21 1.89768 -0.00009 -0.00054 -0.00020 -0.00075 1.89694 D1 -1.21149 0.00001 0.00048 0.00126 0.00174 -1.20975 D2 0.89702 0.00009 0.00382 0.00207 0.00589 0.90290 D3 0.90644 -0.00000 0.00035 0.00109 0.00144 0.90788 D4 3.01495 0.00008 0.00368 0.00190 0.00559 3.02053 D5 2.96004 -0.00006 -0.00195 0.00237 0.00042 2.96045 D6 -1.21465 0.00003 0.00138 0.00318 0.00457 -1.21008 D7 1.31106 0.00002 0.00520 0.00104 0.00623 1.31730 D8 -2.88561 0.00001 0.00611 0.00056 0.00666 -2.87895 D9 -0.84304 -0.00003 0.00621 -0.00100 0.00521 -0.83782 D10 -2.86338 0.00007 0.00870 0.00128 0.00998 -2.85340 D11 -0.77687 0.00006 0.00961 0.00080 0.01041 -0.76646 D12 1.26571 0.00002 0.00971 -0.00076 0.00896 1.27466 D13 -1.12511 -0.00001 0.00406 -0.00125 0.00281 -1.12230 D14 0.97390 -0.00001 0.00397 -0.00143 0.00254 0.97644 D15 3.07082 -0.00001 0.00398 -0.00116 0.00282 3.07364 D16 3.08859 -0.00005 0.00173 0.00006 0.00178 3.09037 D17 -1.09559 -0.00005 0.00163 -0.00012 0.00151 -1.09408 D18 1.00133 -0.00005 0.00164 0.00015 0.00179 1.00312 D19 1.05906 0.00006 0.00360 0.00048 0.00408 1.06314 D20 -3.12512 0.00006 0.00350 0.00030 0.00381 -3.12130 D21 -1.02820 0.00006 0.00351 0.00057 0.00409 -1.02410 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.019563 0.001800 NO RMS Displacement 0.005284 0.001200 NO Predicted change in Energy=-2.098307D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074081 0.034877 -0.034500 2 7 0 -0.080550 -0.036255 1.415082 3 1 0 0.838974 -0.162598 1.831997 4 6 0 -0.700897 1.151312 2.007792 5 6 0 -2.209853 1.202671 1.760972 6 1 0 -2.445745 1.298986 0.695310 7 1 0 -2.686688 0.289630 2.132410 8 1 0 -2.652751 2.063947 2.274271 9 1 0 -0.519535 1.108127 3.088763 10 1 0 -0.240537 2.092071 1.644331 11 1 0 0.577918 0.954031 -0.391733 12 1 0 0.652331 -0.828801 -0.379257 13 1 0 -0.905889 -0.014604 -0.521127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459541 0.000000 3 H 2.026788 1.017499 0.000000 4 C 2.453156 1.465077 2.031863 0.000000 5 C 3.131104 2.487671 3.341310 1.529871 0.000000 6 H 2.912064 2.809820 3.770632 2.188358 1.095699 7 H 3.518841 2.722631 3.567219 2.168270 1.094981 8 H 4.108912 3.430055 4.164764 2.171094 1.096099 9 H 3.355446 2.074494 2.244939 1.096930 2.151544 10 H 2.673856 2.146607 2.506809 1.108630 2.163988 11 H 1.107389 2.163059 2.501996 2.726171 3.530952 12 H 1.095067 2.094014 2.316960 3.383796 4.110906 13 H 1.095260 2.104889 2.933197 2.792278 2.896559 6 7 8 9 10 6 H 0.000000 7 H 1.772600 0.000000 8 H 1.766674 1.780303 0.000000 9 H 3.078203 2.506213 2.475399 0.000000 10 H 2.528353 3.077446 2.493270 1.769850 0.000000 11 H 3.231594 4.179758 4.333211 3.652670 2.471955 12 H 3.908996 4.325321 5.131547 4.141512 3.663825 13 H 2.361439 3.210150 3.896942 3.800145 3.093539 11 12 13 11 H 0.000000 12 H 1.784428 0.000000 13 H 1.776706 1.763829 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542688 -0.510317 0.112737 2 7 0 -0.657850 0.529147 -0.403826 3 1 0 -1.129072 1.426751 -0.316868 4 6 0 0.631784 0.611950 0.286419 5 6 0 1.579971 -0.518874 -0.116919 6 1 0 1.195118 -1.500102 0.182477 7 1 0 1.720967 -0.527101 -1.202753 8 1 0 2.556800 -0.389092 0.363075 9 1 0 1.086956 1.571463 0.011810 10 1 0 0.519032 0.616281 1.389293 11 1 0 -1.692107 -0.474161 1.209404 12 1 0 -2.522073 -0.423948 -0.369462 13 1 0 -1.145070 -1.500672 -0.133619 --------------------------------------------------------------------- Rotational constants (GHZ): 14.9067903 4.9261490 4.2540310 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2124008404 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 5.80D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/417772/Gau-28784.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000031 0.000400 -0.000008 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=5651140. 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) = -174.477860163 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010955 -0.000085449 0.000111442 2 7 0.000000742 0.000093235 -0.000107356 3 1 -0.000003165 0.000038849 0.000021321 4 6 0.000021912 -0.000109019 0.000008878 5 6 -0.000007295 0.000013477 -0.000026731 6 1 0.000003073 0.000004494 0.000011311 7 1 0.000011875 -0.000009567 0.000001103 8 1 0.000024567 0.000007132 0.000007853 9 1 -0.000010169 -0.000001978 -0.000008066 10 1 -0.000020557 0.000002286 -0.000008390 11 1 -0.000006920 0.000002993 -0.000004914 12 1 -0.000016646 -0.000002014 0.000006544 13 1 -0.000008374 0.000045560 -0.000012993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111442 RMS 0.000039198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103013 RMS 0.000025810 Search for a local minimum. Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -2.58D-06 DEPred=-2.10D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 1.2944D+00 7.3018D-02 Trust test= 1.23D+00 RLast= 2.43D-02 DXMaxT set to 7.70D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00239 0.00470 0.00922 0.02709 0.04435 Eigenvalues --- 0.05371 0.05456 0.05589 0.07160 0.07864 Eigenvalues --- 0.10086 0.11460 0.13005 0.15367 0.15988 Eigenvalues --- 0.16000 0.16054 0.16273 0.16819 0.22572 Eigenvalues --- 0.25772 0.29331 0.31619 0.32017 0.32104 Eigenvalues --- 0.32148 0.32198 0.32232 0.32604 0.32904 Eigenvalues --- 0.38157 0.39994 0.44466 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-3.63639506D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24027 -0.20174 -0.05767 0.00270 0.01643 Iteration 1 RMS(Cart)= 0.00092931 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75813 -0.00010 -0.00031 -0.00006 -0.00038 2.75776 R2 2.09266 0.00000 0.00014 -0.00010 0.00005 2.09271 R3 2.06938 -0.00001 0.00014 -0.00012 0.00001 2.06939 R4 2.06974 0.00001 -0.00012 0.00014 0.00002 2.06976 R5 1.92280 0.00000 -0.00019 0.00014 -0.00005 1.92274 R6 2.76859 -0.00009 -0.00030 -0.00006 -0.00037 2.76823 R7 2.89104 -0.00003 -0.00040 0.00018 -0.00021 2.89082 R8 2.07290 -0.00001 0.00014 -0.00012 0.00002 2.07292 R9 2.09501 -0.00000 0.00022 -0.00017 0.00005 2.09506 R10 2.07057 -0.00001 0.00007 -0.00007 0.00000 2.07057 R11 2.06921 0.00000 0.00003 -0.00001 0.00003 2.06924 R12 2.07133 -0.00000 0.00002 -0.00001 0.00001 2.07133 A1 1.99220 -0.00000 0.00061 -0.00049 0.00013 1.99233 A2 1.90730 -0.00000 0.00022 -0.00011 0.00011 1.90741 A3 1.92226 0.00001 -0.00008 0.00012 0.00004 1.92230 A4 1.88896 0.00001 -0.00055 0.00049 -0.00006 1.88890 A5 1.87681 -0.00003 0.00022 -0.00044 -0.00022 1.87659 A6 1.87230 0.00001 -0.00051 0.00050 -0.00001 1.87229 A7 1.89363 -0.00000 0.00038 -0.00007 0.00031 1.89394 A8 1.99013 0.00007 0.00034 0.00008 0.00042 1.99055 A9 1.89393 -0.00004 0.00051 -0.00054 -0.00003 1.89390 A10 1.96014 0.00003 0.00024 -0.00007 0.00017 1.96030 A11 1.87209 -0.00001 0.00028 -0.00018 0.00010 1.87219 A12 1.95992 0.00000 0.00039 -0.00025 0.00014 1.96006 A13 1.90010 -0.00001 -0.00019 0.00014 -0.00006 1.90004 A14 1.90519 -0.00003 -0.00013 -0.00013 -0.00026 1.90493 A15 1.86276 0.00001 -0.00064 0.00054 -0.00010 1.86265 A16 1.95218 0.00001 0.00025 -0.00010 0.00015 1.95234 A17 1.92495 -0.00001 0.00028 -0.00028 0.00001 1.92496 A18 1.92770 -0.00004 0.00020 -0.00040 -0.00020 1.92750 A19 1.88543 0.00001 -0.00019 0.00022 0.00003 1.88545 A20 1.87486 0.00001 -0.00023 0.00023 -0.00000 1.87485 A21 1.89694 0.00002 -0.00035 0.00037 0.00002 1.89695 D1 -1.20975 0.00001 0.00092 0.00076 0.00168 -1.20807 D2 0.90290 0.00000 0.00207 0.00007 0.00215 0.90505 D3 0.90788 0.00002 0.00080 0.00097 0.00177 0.90965 D4 3.02053 0.00001 0.00195 0.00029 0.00223 3.02277 D5 2.96045 0.00003 0.00026 0.00158 0.00185 2.96230 D6 -1.21008 0.00003 0.00141 0.00090 0.00231 -1.20777 D7 1.31730 -0.00002 -0.00069 0.00020 -0.00049 1.31681 D8 -2.87895 -0.00001 -0.00061 0.00021 -0.00039 -2.87934 D9 -0.83782 -0.00000 -0.00100 0.00062 -0.00038 -0.83820 D10 -2.85340 0.00000 0.00039 -0.00022 0.00016 -2.85324 D11 -0.76646 0.00000 0.00047 -0.00021 0.00026 -0.76620 D12 1.27466 0.00001 0.00007 0.00020 0.00027 1.27494 D13 -1.12230 -0.00001 -0.00056 -0.00010 -0.00066 -1.12295 D14 0.97644 0.00000 -0.00044 -0.00008 -0.00052 0.97593 D15 3.07364 -0.00000 -0.00057 -0.00005 -0.00062 3.07303 D16 3.09037 -0.00001 -0.00092 0.00008 -0.00085 3.08952 D17 -1.09408 -0.00000 -0.00080 0.00010 -0.00071 -1.09479 D18 1.00312 -0.00001 -0.00093 0.00012 -0.00081 1.00231 D19 1.06314 -0.00000 0.00002 -0.00057 -0.00055 1.06259 D20 -3.12130 0.00001 0.00014 -0.00055 -0.00041 -3.12171 D21 -1.02410 0.00000 0.00001 -0.00052 -0.00051 -1.02462 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.002806 0.001800 NO RMS Displacement 0.000929 0.001200 YES Predicted change in Energy=-1.812940D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074187 0.034761 -0.034406 2 7 0 -0.080194 -0.035719 1.415034 3 1 0 0.839247 -0.161804 1.832139 4 6 0 -0.700976 1.151395 2.007713 5 6 0 -2.209831 1.202405 1.760906 6 1 0 -2.445891 1.299447 0.695347 7 1 0 -2.686386 0.288966 2.131768 8 1 0 -2.652847 2.063216 2.274893 9 1 0 -0.519666 1.108333 3.088708 10 1 0 -0.241108 2.092471 1.644369 11 1 0 0.579403 0.952990 -0.392149 12 1 0 0.650898 -0.829945 -0.379189 13 1 0 -0.905976 -0.013121 -0.520823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459342 0.000000 3 H 2.026807 1.017470 0.000000 4 C 2.453161 1.464882 2.031651 0.000000 5 C 3.131019 2.487556 3.341110 1.529758 0.000000 6 H 2.912519 2.810185 3.770899 2.188367 1.095700 7 H 3.518195 2.722382 3.566940 2.168185 1.094995 8 H 4.109039 3.429785 4.164308 2.170852 1.096103 9 H 3.355452 2.074409 2.244739 1.096941 2.151410 10 H 2.674298 2.146551 2.506827 1.108657 2.163716 11 H 1.107414 2.162990 2.501548 2.727283 3.532376 12 H 1.095074 2.093926 2.317727 3.383869 4.110259 13 H 1.095269 2.104749 2.933316 2.791346 2.895484 6 7 8 9 10 6 H 0.000000 7 H 1.772629 0.000000 8 H 1.766674 1.780330 0.000000 9 H 3.078156 2.506347 2.474784 0.000000 10 H 2.527963 3.077267 2.492970 1.769813 0.000000 11 H 3.233433 4.180486 4.335107 3.653553 2.473674 12 H 3.908842 4.323694 5.131205 4.141672 3.664830 13 H 2.360772 3.208949 3.895993 3.799422 3.092511 11 12 13 11 H 0.000000 12 H 1.784415 0.000000 13 H 1.776592 1.763837 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542718 -0.510210 0.112659 2 7 0 -0.657842 0.529118 -0.403547 3 1 0 -1.128819 1.426841 -0.316835 4 6 0 0.631827 0.611943 0.286216 5 6 0 1.579863 -0.518943 -0.116878 6 1 0 1.195512 -1.500082 0.183452 7 1 0 1.720248 -0.527882 -1.202799 8 1 0 2.556912 -0.388473 0.362491 9 1 0 1.087095 1.571346 0.011340 10 1 0 0.519544 0.616502 1.389163 11 1 0 -1.693884 -0.473164 1.209082 12 1 0 -2.521452 -0.425047 -0.371093 13 1 0 -1.144095 -1.500603 -0.131955 --------------------------------------------------------------------- Rotational constants (GHZ): 14.9094193 4.9265182 4.2541496 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2187797436 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 5.80D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/417772/Gau-28784.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000131 0.000012 0.000005 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=5651140. 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) = -174.477860412 A.U. after 7 cycles NFock= 7 Conv=0.21D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026378 -0.000040091 0.000013371 2 7 0.000000280 -0.000009592 -0.000022977 3 1 0.000020248 0.000018293 0.000004959 4 6 0.000034516 0.000006418 0.000013645 5 6 -0.000071727 0.000007821 -0.000012475 6 1 0.000007310 0.000001671 0.000011315 7 1 0.000008736 -0.000001966 -0.000001085 8 1 0.000010698 0.000003194 0.000000618 9 1 -0.000004375 -0.000014556 -0.000016120 10 1 -0.000003056 -0.000003979 -0.000005415 11 1 -0.000007885 0.000004831 0.000001772 12 1 -0.000014185 0.000000336 0.000013653 13 1 -0.000006939 0.000027620 -0.000001260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071727 RMS 0.000018170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045436 RMS 0.000011618 Search for a local minimum. Step number 7 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -2.49D-07 DEPred=-1.81D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 5.44D-03 DXMaxT set to 7.70D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00236 0.00434 0.00598 0.02841 0.04496 Eigenvalues --- 0.05431 0.05512 0.05595 0.07092 0.07846 Eigenvalues --- 0.10203 0.11572 0.12969 0.15714 0.15989 Eigenvalues --- 0.16000 0.16086 0.16123 0.16871 0.22797 Eigenvalues --- 0.25220 0.31340 0.31846 0.32083 0.32110 Eigenvalues --- 0.32151 0.32166 0.32422 0.32814 0.34038 Eigenvalues --- 0.37434 0.40393 0.44624 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.33339434D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.92215 -0.89490 -0.11450 0.08603 0.01814 RFO-DIIS coefs: -0.01692 Iteration 1 RMS(Cart)= 0.00077394 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75776 -0.00003 -0.00035 0.00017 -0.00018 2.75758 R2 2.09271 0.00000 -0.00004 0.00008 0.00004 2.09274 R3 2.06939 -0.00001 -0.00004 -0.00001 -0.00005 2.06934 R4 2.06976 0.00001 0.00004 -0.00002 0.00002 2.06978 R5 1.92274 0.00002 0.00001 0.00002 0.00004 1.92278 R6 2.76823 0.00000 -0.00027 0.00019 -0.00009 2.76814 R7 2.89082 0.00005 -0.00000 0.00016 0.00016 2.89098 R8 2.07292 -0.00002 -0.00008 0.00003 -0.00005 2.07287 R9 2.09506 -0.00000 -0.00003 0.00005 0.00002 2.09508 R10 2.07057 -0.00001 -0.00008 0.00004 -0.00004 2.07053 R11 2.06924 -0.00000 0.00001 -0.00001 -0.00000 2.06924 R12 2.07133 -0.00000 -0.00001 0.00001 -0.00001 2.07133 A1 1.99233 -0.00000 -0.00016 0.00021 0.00005 1.99238 A2 1.90741 -0.00001 0.00007 -0.00007 0.00000 1.90741 A3 1.92230 -0.00000 0.00009 -0.00014 -0.00005 1.92225 A4 1.88890 0.00001 0.00012 0.00001 0.00013 1.88903 A5 1.87659 -0.00001 -0.00029 0.00004 -0.00025 1.87634 A6 1.87229 0.00001 0.00019 -0.00007 0.00012 1.87241 A7 1.89394 -0.00001 0.00014 -0.00013 0.00001 1.89395 A8 1.99055 0.00001 0.00039 -0.00025 0.00014 1.99069 A9 1.89390 -0.00000 -0.00012 0.00007 -0.00006 1.89384 A10 1.96030 0.00003 0.00020 0.00001 0.00020 1.96051 A11 1.87219 -0.00002 -0.00013 -0.00004 -0.00017 1.87202 A12 1.96006 -0.00001 0.00006 0.00001 0.00006 1.96013 A13 1.90004 -0.00001 -0.00001 -0.00009 -0.00010 1.89995 A14 1.90493 -0.00001 -0.00014 0.00006 -0.00009 1.90484 A15 1.86265 0.00001 0.00002 0.00006 0.00007 1.86273 A16 1.95234 -0.00000 0.00009 -0.00006 0.00002 1.95236 A17 1.92496 -0.00001 -0.00002 -0.00003 -0.00005 1.92491 A18 1.92750 -0.00001 -0.00022 0.00006 -0.00016 1.92734 A19 1.88545 0.00001 0.00004 0.00003 0.00007 1.88552 A20 1.87485 0.00001 0.00004 -0.00001 0.00003 1.87488 A21 1.89695 0.00001 0.00008 0.00002 0.00010 1.89705 D1 -1.20807 0.00000 0.00146 0.00016 0.00162 -1.20645 D2 0.90505 -0.00000 0.00165 -0.00001 0.00164 0.90669 D3 0.90965 0.00001 0.00155 0.00027 0.00182 0.91148 D4 3.02277 0.00001 0.00175 0.00010 0.00184 3.02461 D5 2.96230 0.00002 0.00188 0.00007 0.00195 2.96425 D6 -1.20777 0.00002 0.00207 -0.00011 0.00197 -1.20580 D7 1.31681 0.00000 -0.00037 0.00022 -0.00015 1.31666 D8 -2.87934 0.00000 -0.00034 0.00008 -0.00026 -2.87960 D9 -0.83820 -0.00000 -0.00037 0.00013 -0.00024 -0.83844 D10 -2.85324 -0.00000 -0.00003 -0.00007 -0.00009 -2.85333 D11 -0.76620 -0.00000 -0.00000 -0.00020 -0.00020 -0.76640 D12 1.27494 -0.00000 -0.00003 -0.00015 -0.00018 1.27476 D13 -1.12295 -0.00001 -0.00065 -0.00002 -0.00067 -1.12362 D14 0.97593 -0.00000 -0.00055 -0.00005 -0.00060 0.97533 D15 3.07303 -0.00000 -0.00060 -0.00001 -0.00061 3.07241 D16 3.08952 0.00000 -0.00061 0.00008 -0.00052 3.08900 D17 -1.09479 0.00000 -0.00051 0.00006 -0.00045 -1.09524 D18 1.00231 0.00000 -0.00056 0.00010 -0.00047 1.00185 D19 1.06259 -0.00000 -0.00054 0.00003 -0.00051 1.06208 D20 -3.12171 -0.00000 -0.00044 0.00000 -0.00044 -3.12215 D21 -1.02462 0.00000 -0.00049 0.00004 -0.00045 -1.02507 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002581 0.001800 NO RMS Displacement 0.000774 0.001200 YES Predicted change in Energy=-6.389542D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074371 0.034634 -0.034330 2 7 0 -0.079883 -0.035459 1.415047 3 1 0 0.839645 -0.161091 1.832145 4 6 0 -0.701040 1.151482 2.007566 5 6 0 -2.210010 1.202235 1.760894 6 1 0 -2.446201 1.299824 0.695436 7 1 0 -2.686250 0.288468 2.131346 8 1 0 -2.653050 2.062705 2.275420 9 1 0 -0.519727 1.108390 3.088532 10 1 0 -0.241466 2.092710 1.644218 11 1 0 0.580689 0.952180 -0.392323 12 1 0 0.649757 -0.830929 -0.379100 13 1 0 -0.905977 -0.011755 -0.520540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459246 0.000000 3 H 2.026741 1.017490 0.000000 4 C 2.453151 1.464836 2.031583 0.000000 5 C 3.131216 2.487757 3.341276 1.529841 0.000000 6 H 2.913168 2.810744 3.771361 2.188441 1.095678 7 H 3.517899 2.722345 3.567009 2.168218 1.094992 8 H 4.109360 3.429828 4.164214 2.170810 1.096098 9 H 3.355320 2.074225 2.244545 1.096914 2.151392 10 H 2.674501 2.146563 2.506738 1.108666 2.163730 11 H 1.107433 2.162954 2.500937 2.728006 3.533676 12 H 1.095050 2.093826 2.318262 3.383900 4.109938 13 H 1.095279 2.104636 2.933364 2.790419 2.894687 6 7 8 9 10 6 H 0.000000 7 H 1.772654 0.000000 8 H 1.766670 1.780387 0.000000 9 H 3.078126 2.506452 2.474457 0.000000 10 H 2.527788 3.077264 2.493001 1.769847 0.000000 11 H 3.235141 4.181185 4.336725 3.653994 2.474722 12 H 3.908925 4.322538 5.131094 4.141633 3.665482 13 H 2.360324 3.208116 3.895259 3.798595 3.091364 11 12 13 11 H 0.000000 12 H 1.784495 0.000000 13 H 1.776453 1.763905 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542769 -0.510232 0.112600 2 7 0 -0.657952 0.529097 -0.403437 3 1 0 -1.128922 1.426832 -0.316575 4 6 0 0.631759 0.611934 0.286146 5 6 0 1.580016 -0.518907 -0.116868 6 1 0 1.196167 -1.500011 0.184136 7 1 0 1.719880 -0.528264 -1.202851 8 1 0 2.557184 -0.387762 0.362063 9 1 0 1.086885 1.571298 0.011008 10 1 0 0.519675 0.616609 1.389122 11 1 0 -1.695227 -0.472406 1.208836 12 1 0 -2.520918 -0.426156 -0.372466 13 1 0 -1.143094 -1.500589 -0.130484 --------------------------------------------------------------------- Rotational constants (GHZ): 14.9107000 4.9261452 4.2538271 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2184479651 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 5.80D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/417772/Gau-28784.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000090 0.000016 -0.000044 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=5651140. 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) = -174.477860500 A.U. after 6 cycles NFock= 6 Conv=0.57D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004060 0.000009762 -0.000028525 2 7 -0.000002205 -0.000035016 0.000011988 3 1 0.000005224 0.000008427 0.000000951 4 6 0.000004383 0.000033709 0.000010947 5 6 -0.000013936 -0.000004621 -0.000002388 6 1 0.000001518 -0.000000502 -0.000000454 7 1 0.000001891 0.000001917 0.000000649 8 1 0.000002217 -0.000000506 -0.000000572 9 1 -0.000001674 0.000000687 0.000000742 10 1 -0.000000142 -0.000007181 0.000000550 11 1 0.000002244 -0.000004135 0.000004319 12 1 -0.000002698 -0.000004258 -0.000001557 13 1 -0.000000884 0.000001717 0.000003351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035016 RMS 0.000010192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024194 RMS 0.000005715 Search for a local minimum. Step number 8 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -8.74D-08 DEPred=-6.39D-08 R= 1.37D+00 Trust test= 1.37D+00 RLast= 4.77D-03 DXMaxT set to 7.70D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00243 0.00371 0.00523 0.02772 0.04503 Eigenvalues --- 0.05378 0.05440 0.05599 0.06964 0.07822 Eigenvalues --- 0.10150 0.11610 0.13063 0.15146 0.15984 Eigenvalues --- 0.15996 0.16122 0.16291 0.17012 0.22948 Eigenvalues --- 0.26316 0.31132 0.31780 0.32068 0.32112 Eigenvalues --- 0.32156 0.32204 0.32414 0.32778 0.32935 Eigenvalues --- 0.39976 0.40912 0.44247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-1.83278452D-08. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.30388 -0.30388 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00033373 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75758 0.00002 -0.00005 0.00008 0.00002 2.75760 R2 2.09274 -0.00000 0.00001 -0.00002 -0.00001 2.09274 R3 2.06934 0.00000 -0.00001 0.00002 0.00000 2.06935 R4 2.06978 -0.00000 0.00001 -0.00001 -0.00000 2.06977 R5 1.92278 0.00000 0.00001 -0.00000 0.00001 1.92279 R6 2.76814 0.00002 -0.00003 0.00007 0.00005 2.76818 R7 2.89098 0.00001 0.00005 -0.00001 0.00004 2.89102 R8 2.07287 0.00000 -0.00002 0.00001 -0.00001 2.07286 R9 2.09508 -0.00001 0.00001 -0.00003 -0.00002 2.09506 R10 2.07053 0.00000 -0.00001 0.00001 -0.00001 2.07052 R11 2.06924 -0.00000 -0.00000 -0.00001 -0.00001 2.06923 R12 2.07133 -0.00000 -0.00000 -0.00001 -0.00001 2.07132 A1 1.99238 -0.00000 0.00002 -0.00003 -0.00002 1.99236 A2 1.90741 0.00000 0.00000 0.00003 0.00003 1.90744 A3 1.92225 -0.00000 -0.00002 -0.00002 -0.00003 1.92222 A4 1.88903 0.00000 0.00004 -0.00001 0.00003 1.88906 A5 1.87634 0.00000 -0.00008 0.00005 -0.00002 1.87632 A6 1.87241 0.00000 0.00004 -0.00002 0.00002 1.87243 A7 1.89395 0.00000 0.00000 -0.00002 -0.00002 1.89393 A8 1.99069 -0.00001 0.00004 -0.00006 -0.00002 1.99067 A9 1.89384 0.00000 -0.00002 -0.00003 -0.00005 1.89379 A10 1.96051 -0.00001 0.00006 -0.00009 -0.00003 1.96048 A11 1.87202 0.00001 -0.00005 0.00008 0.00002 1.87205 A12 1.96013 0.00000 0.00002 -0.00002 -0.00000 1.96012 A13 1.89995 0.00000 -0.00003 0.00000 -0.00002 1.89992 A14 1.90484 0.00001 -0.00003 0.00004 0.00001 1.90485 A15 1.86273 -0.00000 0.00002 -0.00000 0.00002 1.86275 A16 1.95236 -0.00000 0.00001 -0.00001 -0.00001 1.95235 A17 1.92491 -0.00000 -0.00002 -0.00000 -0.00002 1.92489 A18 1.92734 -0.00000 -0.00005 0.00001 -0.00003 1.92731 A19 1.88552 0.00000 0.00002 -0.00000 0.00002 1.88554 A20 1.87488 0.00000 0.00001 0.00001 0.00002 1.87490 A21 1.89705 0.00000 0.00003 -0.00000 0.00003 1.89708 D1 -1.20645 0.00000 0.00049 0.00019 0.00068 -1.20576 D2 0.90669 0.00000 0.00050 0.00010 0.00060 0.90728 D3 0.91148 0.00001 0.00055 0.00018 0.00073 0.91221 D4 3.02461 0.00000 0.00056 0.00008 0.00064 3.02526 D5 2.96425 0.00001 0.00059 0.00016 0.00075 2.96500 D6 -1.20580 0.00000 0.00060 0.00007 0.00066 -1.20514 D7 1.31666 0.00000 -0.00005 0.00025 0.00020 1.31686 D8 -2.87960 0.00000 -0.00008 0.00025 0.00017 -2.87943 D9 -0.83844 0.00000 -0.00007 0.00028 0.00021 -0.83823 D10 -2.85333 -0.00000 -0.00003 0.00015 0.00013 -2.85320 D11 -0.76640 -0.00000 -0.00006 0.00015 0.00009 -0.76631 D12 1.27476 -0.00000 -0.00006 0.00019 0.00013 1.27489 D13 -1.12362 0.00000 -0.00020 0.00026 0.00006 -1.12356 D14 0.97533 0.00000 -0.00018 0.00025 0.00007 0.97539 D15 3.07241 0.00000 -0.00019 0.00025 0.00006 3.07248 D16 3.08900 0.00000 -0.00016 0.00022 0.00006 3.08906 D17 -1.09524 0.00000 -0.00014 0.00021 0.00007 -1.09517 D18 1.00185 0.00000 -0.00014 0.00021 0.00007 1.00191 D19 1.06208 -0.00000 -0.00015 0.00020 0.00005 1.06213 D20 -3.12215 -0.00000 -0.00013 0.00018 0.00005 -3.12210 D21 -1.02507 -0.00000 -0.00014 0.00019 0.00005 -1.02502 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001403 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-9.163909D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4592 -DE/DX = 0.0 ! ! R2 R(1,11) 1.1074 -DE/DX = 0.0 ! ! R3 R(1,12) 1.095 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0175 -DE/DX = 0.0 ! ! R6 R(2,4) 1.4648 -DE/DX = 0.0 ! ! R7 R(4,5) 1.5298 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0969 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1087 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0957 -DE/DX = 0.0 ! ! R11 R(5,7) 1.095 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0961 -DE/DX = 0.0 ! ! A1 A(2,1,11) 114.1549 -DE/DX = 0.0 ! ! A2 A(2,1,12) 109.2864 -DE/DX = 0.0 ! ! A3 A(2,1,13) 110.1368 -DE/DX = 0.0 ! ! A4 A(11,1,12) 108.2335 -DE/DX = 0.0 ! ! A5 A(11,1,13) 107.5065 -DE/DX = 0.0 ! ! A6 A(12,1,13) 107.2814 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.5152 -DE/DX = 0.0 ! ! A8 A(1,2,4) 114.0581 -DE/DX = 0.0 ! ! A9 A(3,2,4) 108.509 -DE/DX = 0.0 ! ! A10 A(2,4,5) 112.3288 -DE/DX = 0.0 ! ! A11 A(2,4,9) 107.2589 -DE/DX = 0.0 ! ! A12 A(2,4,10) 112.3069 -DE/DX = 0.0 ! ! A13 A(5,4,9) 108.8589 -DE/DX = 0.0 ! ! A14 A(5,4,10) 109.1393 -DE/DX = 0.0 ! ! A15 A(9,4,10) 106.7264 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.862 -DE/DX = 0.0 ! ! A17 A(4,5,7) 110.2891 -DE/DX = 0.0 ! ! A18 A(4,5,8) 110.4285 -DE/DX = 0.0 ! ! A19 A(6,5,7) 108.0325 -DE/DX = 0.0 ! ! A20 A(6,5,8) 107.4226 -DE/DX = 0.0 ! ! A21 A(7,5,8) 108.6931 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) -69.1245 -DE/DX = 0.0 ! ! D2 D(11,1,2,4) 51.9493 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 52.2237 -DE/DX = 0.0 ! ! D4 D(12,1,2,4) 173.2975 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) 169.8388 -DE/DX = 0.0 ! ! D6 D(13,1,2,4) -69.0874 -DE/DX = 0.0 ! ! D7 D(1,2,4,5) 75.439 -DE/DX = 0.0 ! ! D8 D(1,2,4,9) -164.989 -DE/DX = 0.0 ! ! D9 D(1,2,4,10) -48.0391 -DE/DX = 0.0 ! ! D10 D(3,2,4,5) -163.4838 -DE/DX = 0.0 ! ! D11 D(3,2,4,9) -43.9118 -DE/DX = 0.0 ! ! D12 D(3,2,4,10) 73.0381 -DE/DX = 0.0 ! ! D13 D(2,4,5,6) -64.3787 -DE/DX = 0.0 ! ! D14 D(2,4,5,7) 55.8822 -DE/DX = 0.0 ! ! D15 D(2,4,5,8) 176.0364 -DE/DX = 0.0 ! ! D16 D(9,4,5,6) 176.9864 -DE/DX = 0.0 ! ! D17 D(9,4,5,7) -62.7526 -DE/DX = 0.0 ! ! D18 D(9,4,5,8) 57.4016 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) 60.8529 -DE/DX = 0.0 ! ! D20 D(10,4,5,7) -178.8862 -DE/DX = 0.0 ! ! D21 D(10,4,5,8) -58.732 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074371 0.034634 -0.034330 2 7 0 -0.079883 -0.035459 1.415047 3 1 0 0.839645 -0.161091 1.832145 4 6 0 -0.701040 1.151482 2.007566 5 6 0 -2.210010 1.202235 1.760894 6 1 0 -2.446201 1.299824 0.695436 7 1 0 -2.686250 0.288468 2.131346 8 1 0 -2.653050 2.062705 2.275420 9 1 0 -0.519727 1.108390 3.088532 10 1 0 -0.241466 2.092710 1.644218 11 1 0 0.580689 0.952180 -0.392323 12 1 0 0.649757 -0.830929 -0.379100 13 1 0 -0.905977 -0.011755 -0.520540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459246 0.000000 3 H 2.026741 1.017490 0.000000 4 C 2.453151 1.464836 2.031583 0.000000 5 C 3.131216 2.487757 3.341276 1.529841 0.000000 6 H 2.913168 2.810744 3.771361 2.188441 1.095678 7 H 3.517899 2.722345 3.567009 2.168218 1.094992 8 H 4.109360 3.429828 4.164214 2.170810 1.096098 9 H 3.355320 2.074225 2.244545 1.096914 2.151392 10 H 2.674501 2.146563 2.506738 1.108666 2.163730 11 H 1.107433 2.162954 2.500937 2.728006 3.533676 12 H 1.095050 2.093826 2.318262 3.383900 4.109938 13 H 1.095279 2.104636 2.933364 2.790419 2.894687 6 7 8 9 10 6 H 0.000000 7 H 1.772654 0.000000 8 H 1.766670 1.780387 0.000000 9 H 3.078126 2.506452 2.474457 0.000000 10 H 2.527788 3.077264 2.493001 1.769847 0.000000 11 H 3.235141 4.181185 4.336725 3.653994 2.474722 12 H 3.908925 4.322538 5.131094 4.141633 3.665482 13 H 2.360324 3.208116 3.895259 3.798595 3.091364 11 12 13 11 H 0.000000 12 H 1.784495 0.000000 13 H 1.776453 1.763905 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542769 -0.510232 0.112600 2 7 0 -0.657952 0.529097 -0.403437 3 1 0 -1.128922 1.426832 -0.316575 4 6 0 0.631759 0.611934 0.286146 5 6 0 1.580016 -0.518907 -0.116868 6 1 0 1.196167 -1.500011 0.184136 7 1 0 1.719880 -0.528264 -1.202851 8 1 0 2.557184 -0.387762 0.362063 9 1 0 1.086885 1.571298 0.011008 10 1 0 0.519675 0.616609 1.389122 11 1 0 -1.695227 -0.472406 1.208836 12 1 0 -2.520918 -0.426156 -0.372466 13 1 0 -1.143094 -1.500589 -0.130484 --------------------------------------------------------------------- Rotational constants (GHZ): 14.9107000 4.9261452 4.2538271 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31150 -10.20224 -10.19627 -10.16801 -0.89199 Alpha occ. eigenvalues -- -0.73610 -0.66338 -0.58246 -0.48922 -0.45221 Alpha occ. eigenvalues -- -0.42707 -0.39664 -0.38495 -0.35743 -0.34648 Alpha occ. eigenvalues -- -0.33105 -0.21505 Alpha virt. eigenvalues -- 0.08457 0.11685 0.13885 0.15483 0.16319 Alpha virt. eigenvalues -- 0.17622 0.18304 0.19442 0.21511 0.21670 Alpha virt. eigenvalues -- 0.24585 0.28110 0.51108 0.53669 0.53977 Alpha virt. eigenvalues -- 0.57004 0.58578 0.62538 0.65869 0.67853 Alpha virt. eigenvalues -- 0.75250 0.80102 0.83957 0.84602 0.87383 Alpha virt. eigenvalues -- 0.89637 0.89949 0.91347 0.95873 0.96314 Alpha virt. eigenvalues -- 0.97522 0.99838 1.02473 1.07257 1.26928 Alpha virt. eigenvalues -- 1.38789 1.44899 1.51093 1.60350 1.72560 Alpha virt. eigenvalues -- 1.77532 1.87597 1.94758 1.96984 2.00795 Alpha virt. eigenvalues -- 2.05744 2.12802 2.16571 2.24839 2.30219 Alpha virt. eigenvalues -- 2.30969 2.37472 2.40329 2.51059 2.64092 Alpha virt. eigenvalues -- 2.67872 2.77430 3.89384 4.19815 4.26663 Alpha virt. eigenvalues -- 4.43758 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.957370 0.328812 -0.043029 -0.053961 -0.003699 0.002593 2 N 0.328812 6.834673 0.310533 0.330618 -0.064890 -0.003451 3 H -0.043029 0.310533 0.480145 -0.037625 0.006652 -0.000045 4 C -0.053961 0.330618 -0.037625 4.865313 0.376089 -0.033946 5 C -0.003699 -0.064890 0.006652 0.376089 5.101672 0.379767 6 H 0.002593 -0.003451 -0.000045 -0.033946 0.379767 0.571973 7 H -0.000219 0.004563 -0.000061 -0.032564 0.369635 -0.031841 8 H -0.000037 0.003976 -0.000227 -0.027472 0.361709 -0.031122 9 H 0.006197 -0.036799 -0.006174 0.380022 -0.034855 0.005068 10 H -0.008460 -0.052746 -0.001899 0.359981 -0.059296 -0.005350 11 H 0.356154 -0.050059 -0.003828 -0.008379 -0.001352 0.000044 12 H 0.379783 -0.032192 -0.004719 0.005565 0.000040 -0.000098 13 H 0.384507 -0.043608 0.006388 -0.002951 0.004020 0.001968 7 8 9 10 11 12 1 C -0.000219 -0.000037 0.006197 -0.008460 0.356154 0.379783 2 N 0.004563 0.003976 -0.036799 -0.052746 -0.050059 -0.032192 3 H -0.000061 -0.000227 -0.006174 -0.001899 -0.003828 -0.004719 4 C -0.032564 -0.027472 0.380022 0.359981 -0.008379 0.005565 5 C 0.369635 0.361709 -0.034855 -0.059296 -0.001352 0.000040 6 H -0.031841 -0.031122 0.005068 -0.005350 0.000044 -0.000098 7 H 0.560395 -0.026498 -0.005151 0.006304 0.000182 -0.000028 8 H -0.026498 0.582649 -0.003049 0.001821 0.000063 -0.000000 9 H -0.005151 -0.003049 0.606098 -0.043982 -0.000088 -0.000253 10 H 0.006304 0.001821 -0.043982 0.681350 0.016045 -0.000120 11 H 0.000182 0.000063 -0.000088 0.016045 0.660896 -0.037759 12 H -0.000028 -0.000000 -0.000253 -0.000120 -0.037759 0.570294 13 H -0.000187 -0.000204 -0.000029 -0.001791 -0.048821 -0.027067 13 1 C 0.384507 2 N -0.043608 3 H 0.006388 4 C -0.002951 5 C 0.004020 6 H 0.001968 7 H -0.000187 8 H -0.000204 9 H -0.000029 10 H -0.001791 11 H -0.048821 12 H -0.027067 13 H 0.572929 Mulliken charges: 1 1 C -0.306011 2 N -0.529431 3 H 0.293890 4 C -0.120691 5 C -0.435492 6 H 0.144439 7 H 0.155469 8 H 0.138388 9 H 0.132994 10 H 0.108144 11 H 0.116901 12 H 0.146555 13 H 0.154846 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.112290 2 N -0.235541 4 C 0.120447 5 C 0.002804 Electronic spatial extent (au): = 358.1655 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2953 Y= 0.4178 Z= 0.8441 Tot= 0.9870 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.7639 YY= -25.4558 ZZ= -29.3306 XY= -0.4195 XZ= -0.2341 YZ= 0.2224 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0862 YY= 1.3943 ZZ= -2.4805 XY= -0.4195 XZ= -0.2341 YZ= 0.2224 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5919 YYY= 4.3519 ZZZ= 0.5133 XYY= -2.5503 XXY= 2.5262 XXZ= -1.0488 XZZ= 0.6979 YZZ= -0.2342 YYZ= -0.8994 XYZ= -0.1659 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8770 YYYY= -101.3404 ZZZZ= -63.4644 XXXY= -1.6419 XXXZ= 5.8358 YYYX= -3.5144 YYYZ= -1.9489 ZZZX= -1.9402 ZZZY= 0.7317 XXYY= -69.3039 XXZZ= -62.8556 YYZZ= -29.6455 XXYZ= -0.4806 YYXZ= 0.8249 ZZXY= -0.3440 N-N= 1.342184479651D+02 E-N=-6.723713521900D+02 KE= 1.727337720629D+02 B after Tr= 0.015243 -0.028440 0.022490 Rot= 0.999976 0.006702 -0.001597 -0.000828 Ang= 0.80 deg. Final structure in terms of initial Z-matrix: C N,1,B1 H,2,B2,1,A1 C,2,B3,1,A2,3,D1,0 C,4,B4,2,A3,1,D2,0 H,5,B5,4,A4,2,D3,0 H,5,B6,4,A5,2,D4,0 H,5,B7,4,A6,2,D5,0 H,4,B8,2,A7,1,D6,0 H,4,B9,2,A8,1,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 Variables: B1=1.45924624 B2=1.01748956 B3=1.46483557 B4=1.52984059 B5=1.09567808 B6=1.0949924 B7=1.09609846 B8=1.09691408 B9=1.10866625 B10=1.10743269 B11=1.09504972 B12=1.09527854 A1=108.51519996 A2=114.05814189 A3=112.32880124 A4=111.86204307 A5=110.28910781 A6=110.42846389 A7=107.2589293 A8=112.30693342 A9=114.15486089 A10=109.28643335 A11=110.13678063 D1=121.07378259 D2=75.439018 D3=-64.37874023 D4=55.88218966 D5=176.03639115 D6=-164.98897427 D7=-48.03906457 D8=-69.12445374 D9=52.22368073 D10=169.83877597 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C3H9N1\BESSELMAN\30-Sep-2019 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C3H9N (R)-ethylmethy lamine\\0,1\C,0.074371188,0.0346338155,-0.0343297211\N,-0.0798827956,- 0.0354586618,1.4150468119\H,0.8396446077,-0.1610913983,1.8321448567\C, -0.7010401598,1.1514819889,2.0075657374\C,-2.2100098016,1.2022345243,1 .7608938075\H,-2.4462007445,1.2998242975,0.6954359134\H,-2.6862497058, 0.2884682176,2.1313463083\H,-2.6530497843,2.0627054962,2.2754199048\H, -0.5197266569,1.1083903363,3.0885324418\H,-0.2414656122,2.0927103202,1 .6442183475\H,0.5806890797,0.9521796974,-0.392322622\H,0.6497573909,-0 .8309286606,-0.3790995013\H,-0.9059768855,-0.0117551807,-0.5205403731\ \Version=ES64L-G16RevC.01\State=1-A\HF=-174.4778605\RMSD=5.691e-09\RMS F=1.019e-05\Dipole=0.2977473,0.2477592,-0.0276281\Quadrupole=1.012605, -1.4684402,0.4558352,-0.7228602,0.375472,0.6004884\PG=C01 [X(C3H9N1)]\ \@ The archive entry for this job was punched. RESEARCH IS WHAT I AM DOING WHEN I DON'T KNOW WHAT I AM DOING. -- WERNER VON BRAUN Job cpu time: 0 days 0 hours 4 minutes 56.5 seconds. Elapsed time: 0 days 0 hours 4 minutes 56.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 30 06:41:39 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/417772/Gau-28784.chk" -------------------------- C3H9N (R)-ethylmethylamine -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.074371188,0.0346338155,-0.0343297211 N,0,-0.0798827956,-0.0354586618,1.4150468119 H,0,0.8396446077,-0.1610913983,1.8321448567 C,0,-0.7010401598,1.1514819889,2.0075657374 C,0,-2.2100098016,1.2022345243,1.7608938075 H,0,-2.4462007445,1.2998242975,0.6954359134 H,0,-2.6862497058,0.2884682176,2.1313463083 H,0,-2.6530497843,2.0627054962,2.2754199048 H,0,-0.5197266569,1.1083903363,3.0885324418 H,0,-0.2414656122,2.0927103202,1.6442183475 H,0,0.5806890797,0.9521796974,-0.392322622 H,0,0.6497573909,-0.8309286606,-0.3790995013 H,0,-0.9059768855,-0.0117551807,-0.5205403731 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4592 calculate D2E/DX2 analytically ! ! R2 R(1,11) 1.1074 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.095 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.0953 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0175 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.4648 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.5298 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0969 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.1087 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.0957 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.095 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0961 calculate D2E/DX2 analytically ! ! A1 A(2,1,11) 114.1549 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 109.2864 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 110.1368 calculate D2E/DX2 analytically ! ! A4 A(11,1,12) 108.2335 calculate D2E/DX2 analytically ! ! A5 A(11,1,13) 107.5065 calculate D2E/DX2 analytically ! ! A6 A(12,1,13) 107.2814 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.5152 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 114.0581 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 108.509 calculate D2E/DX2 analytically ! ! A10 A(2,4,5) 112.3288 calculate D2E/DX2 analytically ! ! A11 A(2,4,9) 107.2589 calculate D2E/DX2 analytically ! ! A12 A(2,4,10) 112.3069 calculate D2E/DX2 analytically ! ! A13 A(5,4,9) 108.8589 calculate D2E/DX2 analytically ! ! A14 A(5,4,10) 109.1393 calculate D2E/DX2 analytically ! ! A15 A(9,4,10) 106.7264 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.862 calculate D2E/DX2 analytically ! ! A17 A(4,5,7) 110.2891 calculate D2E/DX2 analytically ! ! A18 A(4,5,8) 110.4285 calculate D2E/DX2 analytically ! ! A19 A(6,5,7) 108.0325 calculate D2E/DX2 analytically ! ! A20 A(6,5,8) 107.4226 calculate D2E/DX2 analytically ! ! A21 A(7,5,8) 108.6931 calculate D2E/DX2 analytically ! ! D1 D(11,1,2,3) -69.1245 calculate D2E/DX2 analytically ! ! D2 D(11,1,2,4) 51.9493 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 52.2237 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,4) 173.2975 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,3) 169.8388 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,4) -69.0874 calculate D2E/DX2 analytically ! ! D7 D(1,2,4,5) 75.439 calculate D2E/DX2 analytically ! ! D8 D(1,2,4,9) -164.989 calculate D2E/DX2 analytically ! ! D9 D(1,2,4,10) -48.0391 calculate D2E/DX2 analytically ! ! D10 D(3,2,4,5) -163.4838 calculate D2E/DX2 analytically ! ! D11 D(3,2,4,9) -43.9118 calculate D2E/DX2 analytically ! ! D12 D(3,2,4,10) 73.0381 calculate D2E/DX2 analytically ! ! D13 D(2,4,5,6) -64.3787 calculate D2E/DX2 analytically ! ! D14 D(2,4,5,7) 55.8822 calculate D2E/DX2 analytically ! ! D15 D(2,4,5,8) 176.0364 calculate D2E/DX2 analytically ! ! D16 D(9,4,5,6) 176.9864 calculate D2E/DX2 analytically ! ! D17 D(9,4,5,7) -62.7526 calculate D2E/DX2 analytically ! ! D18 D(9,4,5,8) 57.4016 calculate D2E/DX2 analytically ! ! D19 D(10,4,5,6) 60.8529 calculate D2E/DX2 analytically ! ! D20 D(10,4,5,7) -178.8862 calculate D2E/DX2 analytically ! ! D21 D(10,4,5,8) -58.732 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 0.074371 0.034634 -0.034330 2 7 0 -0.079883 -0.035459 1.415047 3 1 0 0.839645 -0.161091 1.832145 4 6 0 -0.701040 1.151482 2.007566 5 6 0 -2.210010 1.202235 1.760894 6 1 0 -2.446201 1.299824 0.695436 7 1 0 -2.686250 0.288468 2.131346 8 1 0 -2.653050 2.062705 2.275420 9 1 0 -0.519727 1.108390 3.088532 10 1 0 -0.241466 2.092710 1.644218 11 1 0 0.580689 0.952180 -0.392323 12 1 0 0.649757 -0.830929 -0.379100 13 1 0 -0.905977 -0.011755 -0.520540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459246 0.000000 3 H 2.026741 1.017490 0.000000 4 C 2.453151 1.464836 2.031583 0.000000 5 C 3.131216 2.487757 3.341276 1.529841 0.000000 6 H 2.913168 2.810744 3.771361 2.188441 1.095678 7 H 3.517899 2.722345 3.567009 2.168218 1.094992 8 H 4.109360 3.429828 4.164214 2.170810 1.096098 9 H 3.355320 2.074225 2.244545 1.096914 2.151392 10 H 2.674501 2.146563 2.506738 1.108666 2.163730 11 H 1.107433 2.162954 2.500937 2.728006 3.533676 12 H 1.095050 2.093826 2.318262 3.383900 4.109938 13 H 1.095279 2.104636 2.933364 2.790419 2.894687 6 7 8 9 10 6 H 0.000000 7 H 1.772654 0.000000 8 H 1.766670 1.780387 0.000000 9 H 3.078126 2.506452 2.474457 0.000000 10 H 2.527788 3.077264 2.493001 1.769847 0.000000 11 H 3.235141 4.181185 4.336725 3.653994 2.474722 12 H 3.908925 4.322538 5.131094 4.141633 3.665482 13 H 2.360324 3.208116 3.895259 3.798595 3.091364 11 12 13 11 H 0.000000 12 H 1.784495 0.000000 13 H 1.776453 1.763905 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542769 -0.510232 0.112600 2 7 0 -0.657952 0.529097 -0.403437 3 1 0 -1.128922 1.426832 -0.316575 4 6 0 0.631759 0.611934 0.286146 5 6 0 1.580016 -0.518907 -0.116868 6 1 0 1.196167 -1.500011 0.184136 7 1 0 1.719880 -0.528264 -1.202851 8 1 0 2.557184 -0.387762 0.362063 9 1 0 1.086885 1.571298 0.011008 10 1 0 0.519675 0.616609 1.389122 11 1 0 -1.695227 -0.472406 1.208836 12 1 0 -2.520918 -0.426156 -0.372466 13 1 0 -1.143094 -1.500589 -0.130484 --------------------------------------------------------------------- Rotational constants (GHZ): 14.9107000 4.9261452 4.2538271 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2184479651 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 5.80D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/417772/Gau-28784.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=5651140. 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) = -174.477860500 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 78 NBasis= 78 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 78 NOA= 17 NOB= 17 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=5660733. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 2.47D-15 2.38D-09 XBig12= 2.39D+01 1.56D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.47D-15 2.38D-09 XBig12= 1.09D+00 2.68D-01. 39 vectors produced by pass 2 Test12= 2.47D-15 2.38D-09 XBig12= 1.13D-02 1.64D-02. 39 vectors produced by pass 3 Test12= 2.47D-15 2.38D-09 XBig12= 1.71D-05 5.15D-04. 39 vectors produced by pass 4 Test12= 2.47D-15 2.38D-09 XBig12= 9.64D-09 1.35D-05. 11 vectors produced by pass 5 Test12= 2.47D-15 2.38D-09 XBig12= 3.27D-12 2.42D-07. 1 vectors produced by pass 6 Test12= 2.47D-15 2.38D-09 XBig12= 1.04D-15 4.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 207 with 42 vectors. Isotropic polarizability for W= 0.000000 40.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31150 -10.20224 -10.19627 -10.16801 -0.89199 Alpha occ. eigenvalues -- -0.73610 -0.66338 -0.58246 -0.48922 -0.45221 Alpha occ. eigenvalues -- -0.42707 -0.39664 -0.38495 -0.35743 -0.34648 Alpha occ. eigenvalues -- -0.33105 -0.21505 Alpha virt. eigenvalues -- 0.08457 0.11685 0.13885 0.15483 0.16319 Alpha virt. eigenvalues -- 0.17622 0.18304 0.19442 0.21511 0.21670 Alpha virt. eigenvalues -- 0.24585 0.28110 0.51108 0.53669 0.53977 Alpha virt. eigenvalues -- 0.57004 0.58578 0.62538 0.65869 0.67853 Alpha virt. eigenvalues -- 0.75250 0.80102 0.83957 0.84602 0.87383 Alpha virt. eigenvalues -- 0.89637 0.89949 0.91347 0.95873 0.96314 Alpha virt. eigenvalues -- 0.97522 0.99838 1.02473 1.07257 1.26928 Alpha virt. eigenvalues -- 1.38789 1.44899 1.51093 1.60350 1.72560 Alpha virt. eigenvalues -- 1.77532 1.87597 1.94758 1.96984 2.00795 Alpha virt. eigenvalues -- 2.05744 2.12802 2.16571 2.24839 2.30219 Alpha virt. eigenvalues -- 2.30969 2.37472 2.40329 2.51059 2.64092 Alpha virt. eigenvalues -- 2.67872 2.77430 3.89384 4.19815 4.26663 Alpha virt. eigenvalues -- 4.43758 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.957370 0.328812 -0.043029 -0.053961 -0.003699 0.002593 2 N 0.328812 6.834673 0.310533 0.330618 -0.064890 -0.003451 3 H -0.043029 0.310533 0.480145 -0.037625 0.006652 -0.000045 4 C -0.053961 0.330618 -0.037625 4.865313 0.376089 -0.033946 5 C -0.003699 -0.064890 0.006652 0.376089 5.101672 0.379767 6 H 0.002593 -0.003451 -0.000045 -0.033946 0.379767 0.571973 7 H -0.000219 0.004563 -0.000061 -0.032564 0.369635 -0.031841 8 H -0.000037 0.003976 -0.000227 -0.027472 0.361709 -0.031122 9 H 0.006197 -0.036799 -0.006174 0.380022 -0.034855 0.005068 10 H -0.008460 -0.052746 -0.001899 0.359981 -0.059296 -0.005350 11 H 0.356154 -0.050059 -0.003828 -0.008379 -0.001352 0.000044 12 H 0.379783 -0.032192 -0.004719 0.005565 0.000040 -0.000098 13 H 0.384507 -0.043608 0.006388 -0.002951 0.004020 0.001968 7 8 9 10 11 12 1 C -0.000219 -0.000037 0.006197 -0.008460 0.356154 0.379783 2 N 0.004563 0.003976 -0.036799 -0.052746 -0.050059 -0.032192 3 H -0.000061 -0.000227 -0.006174 -0.001899 -0.003828 -0.004719 4 C -0.032564 -0.027472 0.380022 0.359981 -0.008379 0.005565 5 C 0.369635 0.361709 -0.034855 -0.059296 -0.001352 0.000040 6 H -0.031841 -0.031122 0.005068 -0.005350 0.000044 -0.000098 7 H 0.560395 -0.026498 -0.005151 0.006304 0.000182 -0.000028 8 H -0.026498 0.582649 -0.003049 0.001821 0.000063 -0.000000 9 H -0.005151 -0.003049 0.606098 -0.043982 -0.000088 -0.000253 10 H 0.006304 0.001821 -0.043982 0.681350 0.016045 -0.000120 11 H 0.000182 0.000063 -0.000088 0.016045 0.660896 -0.037759 12 H -0.000028 -0.000000 -0.000253 -0.000120 -0.037759 0.570294 13 H -0.000187 -0.000204 -0.000029 -0.001791 -0.048821 -0.027067 13 1 C 0.384507 2 N -0.043608 3 H 0.006388 4 C -0.002951 5 C 0.004020 6 H 0.001968 7 H -0.000187 8 H -0.000204 9 H -0.000029 10 H -0.001791 11 H -0.048821 12 H -0.027067 13 H 0.572929 Mulliken charges: 1 1 C -0.306012 2 N -0.529431 3 H 0.293890 4 C -0.120691 5 C -0.435492 6 H 0.144439 7 H 0.155469 8 H 0.138388 9 H 0.132994 10 H 0.108144 11 H 0.116901 12 H 0.146555 13 H 0.154846 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.112290 2 N -0.235541 4 C 0.120447 5 C 0.002804 APT charges: 1 1 C 0.355331 2 N -0.508197 3 H 0.087057 4 C 0.427226 5 C 0.050840 6 H -0.022176 7 H -0.015860 8 H -0.027962 9 H -0.062082 10 H -0.124953 11 H -0.103334 12 H -0.031532 13 H -0.024358 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.196107 2 N -0.421141 4 C 0.240191 5 C -0.015158 Electronic spatial extent (au): = 358.1655 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2953 Y= 0.4178 Z= 0.8441 Tot= 0.9870 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.7639 YY= -25.4558 ZZ= -29.3306 XY= -0.4195 XZ= -0.2341 YZ= 0.2224 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0862 YY= 1.3943 ZZ= -2.4805 XY= -0.4195 XZ= -0.2341 YZ= 0.2224 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5919 YYY= 4.3519 ZZZ= 0.5133 XYY= -2.5503 XXY= 2.5262 XXZ= -1.0488 XZZ= 0.6979 YZZ= -0.2342 YYZ= -0.8994 XYZ= -0.1659 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8770 YYYY= -101.3404 ZZZZ= -63.4644 XXXY= -1.6419 XXXZ= 5.8358 YYYX= -3.5144 YYYZ= -1.9489 ZZZX= -1.9402 ZZZY= 0.7317 XXYY= -69.3039 XXZZ= -62.8556 YYZZ= -29.6455 XXYZ= -0.4806 YYXZ= 0.8249 ZZXY= -0.3440 N-N= 1.342184479651D+02 E-N=-6.723713505354D+02 KE= 1.727337715100D+02 Exact polarizability: 45.759 0.742 39.220 0.481 -0.328 36.479 Approx polarizability: 53.958 0.943 51.950 1.199 -1.397 50.558 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.8170 -7.3079 -0.0009 -0.0008 -0.0002 5.3603 Low frequencies --- 117.5127 220.3200 258.6918 Diagonal vibrational polarizability: 3.1414807 4.4481360 6.3942708 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 -- 117.5127 220.3199 258.6914 Red. masses -- 1.6110 1.0649 1.3205 Frc consts -- 0.0131 0.0305 0.0521 IR Inten -- 1.5689 0.4647 0.7199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.07 0.06 0.01 -0.00 0.03 -0.10 0.04 -0.02 2 7 0.02 -0.08 -0.04 -0.01 -0.02 -0.04 0.01 -0.05 -0.01 3 1 0.08 -0.04 -0.23 -0.01 -0.02 -0.04 0.06 -0.01 -0.06 4 6 -0.02 -0.07 0.05 -0.01 0.01 -0.03 -0.00 -0.05 0.02 5 6 0.10 0.06 -0.06 0.01 0.01 0.03 0.10 0.04 0.01 6 1 0.07 -0.02 -0.37 -0.17 -0.01 -0.27 0.37 0.03 0.32 7 1 0.29 0.33 -0.04 0.34 0.19 0.07 -0.19 -0.16 -0.02 8 1 0.01 -0.02 0.15 -0.12 -0.17 0.35 0.20 0.34 -0.28 9 1 -0.08 0.00 0.21 -0.01 0.01 -0.02 -0.05 -0.01 0.06 10 1 -0.10 -0.22 0.04 -0.05 0.01 -0.03 -0.03 -0.09 0.01 11 1 -0.30 0.37 0.02 0.38 -0.19 0.09 0.12 -0.11 0.02 12 1 -0.01 -0.04 -0.14 -0.14 0.25 0.38 -0.18 0.34 0.20 13 1 -0.07 0.00 0.40 -0.23 -0.02 -0.30 -0.36 -0.01 -0.26 4 5 6 A A A Frequencies -- 365.3734 449.8966 786.6587 Red. masses -- 2.0286 2.1668 1.4662 Frc consts -- 0.1596 0.2584 0.5346 IR Inten -- 1.8732 16.1191 101.4453 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.03 -0.05 0.05 0.04 0.03 -0.07 -0.06 0.02 2 7 -0.06 0.00 0.15 -0.13 0.15 -0.06 0.01 0.00 -0.13 3 1 -0.02 0.01 0.23 -0.07 0.15 0.41 -0.05 -0.09 0.83 4 6 0.09 0.03 -0.12 -0.08 -0.13 -0.08 0.09 0.04 0.02 5 6 0.12 -0.01 0.02 0.11 -0.06 0.04 0.02 0.03 0.01 6 1 0.03 -0.00 -0.06 0.34 -0.13 0.10 -0.21 0.13 0.06 7 1 0.39 -0.03 0.06 0.33 -0.14 0.07 -0.08 -0.05 0.00 8 1 0.00 -0.02 0.26 -0.00 0.26 0.19 0.08 -0.21 -0.05 9 1 0.02 -0.03 -0.41 -0.00 -0.12 0.10 0.01 0.12 0.16 10 1 0.33 0.28 -0.09 -0.16 -0.28 -0.09 -0.04 -0.08 -0.00 11 1 -0.39 -0.13 -0.08 0.14 0.08 0.04 -0.04 0.13 0.01 12 1 -0.04 0.04 -0.26 -0.00 -0.24 0.09 -0.07 -0.00 0.03 13 1 -0.12 -0.02 -0.06 0.30 0.13 0.08 -0.17 -0.12 0.13 7 8 9 A A A Frequencies -- 817.4992 869.1288 1011.8918 Red. masses -- 1.1169 2.0626 1.9815 Frc consts -- 0.4398 0.9180 1.1954 IR Inten -- 6.0484 1.0098 1.6531 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.08 -0.04 0.01 -0.13 -0.09 0.05 2 7 0.01 -0.00 -0.04 -0.11 0.07 -0.06 0.04 0.08 -0.06 3 1 0.03 -0.01 0.27 -0.12 0.11 -0.49 0.16 0.17 -0.30 4 6 -0.02 -0.05 0.05 0.05 0.11 0.11 0.15 -0.06 -0.00 5 6 -0.02 -0.01 0.04 0.15 -0.11 0.01 -0.12 0.07 0.01 6 1 0.27 -0.22 -0.27 0.02 -0.11 -0.16 0.10 0.01 0.07 7 1 -0.18 0.44 0.01 -0.13 0.06 -0.03 0.06 0.11 0.04 8 1 0.04 0.12 -0.13 0.31 -0.42 -0.23 -0.22 0.38 0.14 9 1 0.13 -0.25 -0.40 0.09 0.07 0.06 0.43 -0.16 0.09 10 1 -0.01 0.47 0.04 -0.07 0.20 0.08 0.24 -0.16 0.00 11 1 0.04 0.06 -0.01 0.05 -0.14 0.03 -0.04 -0.24 0.06 12 1 -0.01 0.01 0.02 -0.16 -0.30 0.13 -0.17 -0.33 0.11 13 1 -0.00 0.00 0.02 0.15 0.06 -0.06 0.11 0.03 -0.04 10 11 12 A A A Frequencies -- 1064.9343 1123.2546 1169.7058 Red. masses -- 1.6099 1.3745 1.6491 Frc consts -- 1.0757 1.0218 1.3294 IR Inten -- 6.0378 0.8644 8.5748 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 0.02 -0.01 0.02 -0.11 -0.07 0.02 0.09 2 7 0.04 0.05 -0.02 -0.02 -0.02 0.01 0.12 -0.01 -0.06 3 1 -0.28 -0.11 -0.02 -0.07 -0.05 0.02 0.32 0.09 0.21 4 6 -0.04 0.13 0.04 0.01 -0.00 0.12 -0.11 0.03 0.07 5 6 -0.03 -0.12 -0.07 -0.01 0.00 -0.07 0.01 -0.03 -0.09 6 1 0.38 -0.26 -0.02 0.00 0.07 0.16 0.03 0.02 0.11 7 1 0.31 -0.09 -0.02 0.23 -0.24 -0.04 0.23 -0.27 -0.05 8 1 -0.16 0.33 0.10 -0.13 0.08 0.16 -0.08 0.00 0.10 9 1 0.21 0.06 0.17 -0.15 -0.02 -0.19 -0.29 0.06 -0.14 10 1 -0.06 0.03 0.04 0.41 0.12 0.16 -0.05 0.25 0.07 11 1 -0.14 0.11 -0.01 0.38 0.37 -0.06 -0.13 -0.42 0.08 12 1 0.09 0.29 -0.06 -0.23 -0.21 0.27 0.01 -0.18 -0.11 13 1 -0.32 -0.24 0.12 0.05 -0.03 0.20 0.28 0.25 -0.25 13 14 15 A A A Frequencies -- 1190.0311 1238.2132 1340.3425 Red. masses -- 2.6522 1.7442 1.1390 Frc consts -- 2.2129 1.5756 1.2056 IR Inten -- 38.0199 4.1922 6.7315 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.15 -0.05 -0.07 0.08 -0.06 0.01 -0.02 0.03 2 7 0.19 0.14 0.09 0.02 -0.10 0.06 0.01 0.04 -0.05 3 1 0.28 0.19 -0.07 0.13 -0.07 0.20 -0.00 0.04 -0.05 4 6 -0.15 -0.02 -0.11 0.06 0.12 -0.08 -0.01 -0.00 -0.01 5 6 0.05 0.00 0.03 -0.06 -0.09 0.04 -0.02 -0.04 0.06 6 1 -0.11 0.03 -0.09 0.27 -0.27 -0.15 0.08 -0.13 -0.12 7 1 -0.17 0.02 -0.00 0.01 0.24 0.04 -0.10 0.18 0.05 8 1 0.13 -0.19 -0.09 -0.03 0.21 -0.09 0.04 0.04 -0.07 9 1 -0.16 0.01 -0.04 -0.11 0.30 0.27 -0.56 0.25 -0.06 10 1 -0.22 0.04 -0.09 -0.19 -0.19 -0.09 0.65 -0.25 0.07 11 1 0.27 0.32 -0.02 0.27 -0.00 -0.00 -0.08 0.00 0.00 12 1 -0.25 -0.18 0.27 -0.19 -0.31 0.12 0.06 0.08 -0.05 13 1 -0.13 -0.25 0.34 0.28 0.20 0.01 -0.06 -0.03 -0.06 16 17 18 A A A Frequencies -- 1410.7741 1435.2204 1481.9019 Red. masses -- 1.3074 1.2763 1.1794 Frc consts -- 1.5331 1.5489 1.5259 IR Inten -- 17.0192 14.9902 0.3649 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.01 0.02 -0.02 -0.01 -0.06 -0.10 0.02 2 7 0.03 -0.03 -0.00 -0.03 0.01 0.00 -0.04 -0.01 0.00 3 1 -0.16 -0.14 0.08 0.22 0.14 -0.04 0.21 0.12 -0.02 4 6 -0.12 0.05 -0.02 0.05 -0.03 0.01 0.02 -0.00 -0.00 5 6 -0.00 0.06 0.04 -0.10 0.08 0.03 0.00 -0.01 -0.02 6 1 0.13 -0.07 -0.18 0.43 -0.19 -0.13 0.05 0.01 0.10 7 1 0.06 -0.22 0.04 0.43 -0.33 0.09 -0.08 0.08 -0.03 8 1 0.15 -0.27 -0.16 0.14 -0.39 -0.31 -0.06 -0.03 0.13 9 1 0.51 -0.23 0.03 -0.19 0.09 0.01 -0.01 0.05 0.13 10 1 0.45 -0.28 0.05 -0.17 0.11 -0.02 0.00 0.13 0.01 11 1 0.15 0.01 0.02 -0.08 0.05 -0.02 0.29 0.38 0.03 12 1 0.02 0.03 -0.09 -0.01 0.08 0.06 0.14 0.54 -0.23 13 1 0.19 0.13 -0.06 -0.04 -0.06 0.04 0.45 0.16 -0.11 19 20 21 A A A Frequencies -- 1512.4916 1516.1877 1520.0335 Red. masses -- 1.1992 1.0578 1.0592 Frc consts -- 1.6164 1.4328 1.4418 IR Inten -- 7.6326 3.2756 2.5948 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 -0.03 0.02 0.00 0.02 -0.01 -0.02 0.01 2 7 -0.05 -0.04 -0.01 -0.04 -0.02 0.00 -0.00 0.00 0.00 3 1 0.55 0.26 0.08 0.32 0.16 0.03 0.05 0.03 -0.01 4 6 -0.05 0.06 0.00 -0.03 -0.00 -0.01 -0.00 0.03 0.03 5 6 0.02 -0.02 -0.01 0.00 -0.02 0.02 -0.02 -0.04 0.00 6 1 -0.00 0.00 0.04 -0.25 0.04 -0.14 -0.24 0.14 0.26 7 1 -0.09 0.06 -0.02 0.17 -0.07 0.03 0.45 0.31 0.06 8 1 -0.03 0.01 0.08 0.08 0.25 -0.23 0.17 0.10 -0.40 9 1 0.21 -0.05 0.03 0.13 0.03 0.33 0.01 -0.12 -0.40 10 1 0.15 -0.12 0.02 0.18 0.28 0.03 -0.15 -0.36 0.01 11 1 -0.49 0.09 -0.10 0.19 0.18 0.02 0.04 0.10 0.01 12 1 -0.17 0.10 0.45 0.13 -0.28 -0.25 0.03 0.05 -0.05 13 1 0.06 -0.02 -0.01 -0.33 -0.09 -0.22 0.05 0.02 -0.06 22 23 24 A A A Frequencies -- 1529.7600 1543.3383 1548.6271 Red. masses -- 1.0572 1.0852 1.0577 Frc consts -- 1.4576 1.5230 1.4945 IR Inten -- 2.9970 0.9218 7.9313 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.01 0.01 -0.00 -0.01 0.03 -0.04 2 7 -0.02 -0.01 0.01 0.02 0.00 0.00 -0.04 -0.01 -0.01 3 1 0.21 0.11 0.01 -0.17 -0.10 0.01 0.26 0.15 0.02 4 6 -0.00 0.04 0.01 -0.03 -0.04 -0.04 -0.02 0.01 0.00 5 6 -0.00 0.01 -0.03 -0.02 -0.01 -0.03 -0.00 -0.01 -0.01 6 1 0.34 -0.05 0.25 0.14 0.09 0.51 -0.00 0.02 0.10 7 1 -0.19 0.15 -0.05 0.20 0.45 0.01 0.04 0.10 0.00 8 1 -0.11 -0.33 0.29 0.05 -0.31 -0.07 0.01 -0.02 -0.02 9 1 0.04 -0.04 -0.21 0.05 0.05 0.37 0.05 -0.00 0.05 10 1 -0.06 -0.26 -0.00 0.20 0.31 -0.01 0.11 0.01 0.02 11 1 0.19 0.12 0.03 -0.12 -0.01 -0.02 0.28 -0.54 0.05 12 1 0.12 -0.29 -0.26 -0.06 -0.06 0.11 0.09 0.20 -0.16 13 1 -0.33 -0.09 -0.18 0.01 0.03 -0.05 -0.04 -0.17 0.63 25 26 27 A A A Frequencies -- 2921.9653 2943.1424 3052.5891 Red. masses -- 1.0737 1.0623 1.0358 Frc consts -- 5.4013 5.4216 5.6868 IR Inten -- 80.5879 114.7336 17.7135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 0.02 0.00 -0.07 0.00 -0.01 -0.01 2 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 3 1 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 6 0.01 -0.01 -0.08 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 0.04 0.01 6 1 0.01 0.02 -0.00 0.00 0.01 -0.00 -0.22 -0.52 0.17 7 1 0.00 0.00 -0.03 -0.00 0.00 -0.00 0.06 0.01 -0.52 8 1 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 0.53 0.08 0.26 9 1 0.05 0.09 -0.05 0.01 0.01 -0.00 0.01 0.02 -0.00 10 1 -0.12 -0.01 0.97 -0.00 0.00 0.13 -0.00 0.00 0.01 11 1 0.01 -0.02 -0.12 -0.12 0.05 0.96 -0.00 -0.00 0.02 12 1 0.02 -0.00 0.01 -0.13 0.01 -0.08 0.04 -0.01 0.02 13 1 -0.01 0.03 0.01 0.04 -0.12 -0.05 -0.04 0.08 0.02 28 29 30 A A A Frequencies -- 3066.6708 3081.8950 3116.1292 Red. masses -- 1.0878 1.0703 1.1015 Frc consts -- 6.0277 5.9893 6.3020 IR Inten -- 31.8742 32.8741 57.2340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 -0.02 -0.05 -0.05 -0.03 0.02 -0.01 2 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 1 0.00 -0.02 -0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 4 6 -0.03 -0.07 0.03 0.00 0.01 -0.00 -0.01 -0.01 0.00 5 6 0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.06 -0.05 -0.01 6 1 -0.05 -0.13 0.04 0.01 0.01 -0.00 0.22 0.57 -0.18 7 1 -0.01 0.00 0.09 -0.01 0.00 0.07 -0.01 -0.01 -0.00 8 1 -0.10 -0.01 -0.05 -0.08 -0.01 -0.04 0.55 0.07 0.28 9 1 0.40 0.84 -0.25 -0.05 -0.09 0.03 0.07 0.15 -0.04 10 1 0.01 -0.01 -0.09 0.00 0.00 -0.00 0.00 -0.00 -0.01 11 1 -0.00 0.00 0.02 -0.02 0.00 0.16 -0.01 0.01 0.02 12 1 0.05 -0.01 0.02 0.56 -0.06 0.27 0.32 -0.03 0.16 13 1 -0.03 0.07 0.02 -0.29 0.67 0.16 0.08 -0.19 -0.05 31 32 33 A A A Frequencies -- 3122.7609 3129.9491 3498.7779 Red. masses -- 1.1030 1.1033 1.0744 Frc consts -- 6.3373 6.3683 7.7491 IR Inten -- 22.6635 37.6724 1.5618 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 -0.02 -0.02 0.01 -0.00 0.00 -0.00 -0.00 2 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 -0.06 -0.00 3 1 -0.01 0.02 0.00 -0.00 0.01 0.00 -0.46 0.88 0.07 4 6 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 5 6 0.03 0.02 0.03 -0.00 0.03 -0.09 0.00 0.00 0.00 6 1 -0.07 -0.19 0.07 -0.16 -0.37 0.10 -0.00 -0.00 0.00 7 1 0.03 0.00 -0.21 -0.10 0.00 0.80 -0.00 0.00 -0.00 8 1 -0.31 -0.04 -0.15 0.28 0.05 0.12 0.00 -0.00 -0.00 9 1 -0.02 -0.04 0.01 -0.04 -0.09 0.03 0.01 0.01 -0.00 10 1 0.00 0.00 -0.00 -0.01 0.00 0.06 -0.00 -0.00 0.00 11 1 -0.02 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.59 -0.05 0.30 0.12 -0.01 0.06 -0.01 -0.00 -0.00 13 1 0.21 -0.52 -0.14 0.06 -0.15 -0.04 -0.01 0.02 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 59.07350 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 121.036651 366.359729 424.262941 X 0.999948 0.004646 -0.009049 Y -0.004423 0.999691 0.024447 Z 0.009160 -0.024406 0.999660 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.71560 0.23642 0.20415 Rotational constants (GHZ): 14.91070 4.92615 4.25383 Zero-point vibrational energy 319735.9 (Joules/Mol) 76.41871 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 169.07 316.99 372.20 525.69 647.30 (Kelvin) 1131.83 1176.20 1250.48 1455.89 1532.20 1616.11 1682.95 1712.19 1781.51 1928.45 2029.79 2064.96 2132.13 2176.14 2181.46 2186.99 2200.98 2220.52 2228.13 4204.06 4234.53 4391.99 4412.26 4434.16 4483.41 4492.96 4503.30 5033.96 Zero-point correction= 0.121781 (Hartree/Particle) Thermal correction to Energy= 0.127336 Thermal correction to Enthalpy= 0.128280 Thermal correction to Gibbs Free Energy= 0.093927 Sum of electronic and zero-point Energies= -174.356080 Sum of electronic and thermal Energies= -174.350524 Sum of electronic and thermal Enthalpies= -174.349580 Sum of electronic and thermal Free Energies= -174.383933 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.905 18.566 72.302 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.149 Rotational 0.889 2.981 24.446 Vibrational 78.127 12.605 9.707 Vibration 1 0.608 1.935 3.141 Vibration 2 0.647 1.810 1.956 Vibration 3 0.668 1.748 1.671 Vibration 4 0.739 1.544 1.099 Vibration 5 0.809 1.361 0.796 Q Log10(Q) Ln(Q) Total Bot 0.625921D-43 -43.203480 -99.479690 Total V=0 0.648380D+13 12.811829 29.500328 Vib (Bot) 0.714334D-55 -55.146099 -126.978585 Vib (Bot) 1 0.174001D+01 0.240553 0.553893 Vib (Bot) 2 0.897681D+00 -0.046878 -0.107940 Vib (Bot) 3 0.751305D+00 -0.124184 -0.285943 Vib (Bot) 4 0.499849D+00 -0.301162 -0.693450 Vib (Bot) 5 0.381202D+00 -0.418845 -0.964426 Vib (V=0) 0.739965D+01 0.869211 2.001432 Vib (V=0) 1 0.231043D+01 0.363692 0.837433 Vib (V=0) 2 0.152754D+01 0.183992 0.423656 Vib (V=0) 3 0.140247D+01 0.146895 0.338238 Vib (V=0) 4 0.120700D+01 0.081707 0.188138 Vib (V=0) 5 0.112874D+01 0.052594 0.121103 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.178461D+08 7.251543 16.697295 Rotational 0.490993D+05 4.691075 10.801600 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004062 0.000009743 -0.000028528 2 7 -0.000002201 -0.000035013 0.000012003 3 1 0.000005227 0.000008425 0.000000945 4 6 0.000004328 0.000033703 0.000010967 5 6 -0.000013909 -0.000004633 -0.000002374 6 1 0.000001515 -0.000000501 -0.000000459 7 1 0.000001893 0.000001926 0.000000644 8 1 0.000002217 -0.000000506 -0.000000574 9 1 -0.000001670 0.000000688 0.000000727 10 1 -0.000000128 -0.000007172 0.000000543 11 1 0.000002249 -0.000004125 0.000004316 12 1 -0.000002699 -0.000004255 -0.000001558 13 1 -0.000000886 0.000001719 0.000003348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035013 RMS 0.000010190 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024200 RMS 0.000005715 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 --- 0.00209 0.00308 0.00461 0.02237 0.04567 Eigenvalues --- 0.04700 0.04726 0.05118 0.06479 0.06574 Eigenvalues --- 0.08647 0.10860 0.11746 0.12679 0.13287 Eigenvalues --- 0.13962 0.16353 0.16575 0.17849 0.23448 Eigenvalues --- 0.24632 0.29280 0.30220 0.30748 0.33065 Eigenvalues --- 0.33740 0.33843 0.34000 0.34046 0.34811 Eigenvalues --- 0.36320 0.37890 0.43768 Angle between quadratic step and forces= 72.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00056081 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75758 0.00002 0.00000 0.00010 0.00010 2.75768 R2 2.09274 -0.00000 0.00000 -0.00002 -0.00002 2.09272 R3 2.06934 0.00000 0.00000 0.00001 0.00001 2.06935 R4 2.06978 -0.00000 0.00000 -0.00002 -0.00002 2.06976 R5 1.92278 0.00000 0.00000 0.00002 0.00002 1.92280 R6 2.76814 0.00002 0.00000 0.00014 0.00014 2.76827 R7 2.89098 0.00001 0.00000 0.00003 0.00003 2.89101 R8 2.07287 0.00000 0.00000 -0.00000 -0.00000 2.07287 R9 2.09508 -0.00001 0.00000 -0.00004 -0.00004 2.09504 R10 2.07053 0.00000 0.00000 -0.00000 -0.00000 2.07053 R11 2.06924 -0.00000 0.00000 -0.00001 -0.00001 2.06923 R12 2.07133 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A1 1.99238 -0.00000 0.00000 -0.00002 -0.00002 1.99236 A2 1.90741 0.00000 0.00000 0.00001 0.00001 1.90742 A3 1.92225 -0.00000 0.00000 -0.00008 -0.00008 1.92217 A4 1.88903 0.00000 0.00000 0.00004 0.00004 1.88907 A5 1.87634 0.00000 0.00000 0.00003 0.00003 1.87638 A6 1.87241 0.00000 0.00000 0.00001 0.00001 1.87242 A7 1.89395 0.00000 0.00000 -0.00009 -0.00009 1.89385 A8 1.99069 -0.00001 0.00000 -0.00013 -0.00013 1.99056 A9 1.89384 0.00000 0.00000 -0.00010 -0.00010 1.89374 A10 1.96051 -0.00001 0.00000 -0.00007 -0.00007 1.96044 A11 1.87202 0.00001 0.00000 0.00001 0.00001 1.87203 A12 1.96013 0.00000 0.00000 -0.00002 -0.00002 1.96011 A13 1.89995 0.00000 0.00000 -0.00002 -0.00002 1.89993 A14 1.90484 0.00001 0.00000 0.00008 0.00008 1.90492 A15 1.86273 -0.00000 0.00000 0.00002 0.00002 1.86275 A16 1.95236 -0.00000 0.00000 -0.00000 -0.00000 1.95236 A17 1.92491 -0.00000 0.00000 -0.00003 -0.00003 1.92488 A18 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A19 1.88552 0.00000 0.00000 0.00001 0.00001 1.88553 A20 1.87488 0.00000 0.00000 0.00001 0.00001 1.87489 A21 1.89705 0.00000 0.00000 0.00001 0.00001 1.89706 D1 -1.20645 0.00000 0.00000 0.00119 0.00119 -1.20526 D2 0.90669 0.00000 0.00000 0.00091 0.00091 0.90760 D3 0.91148 0.00001 0.00000 0.00124 0.00124 0.91271 D4 3.02461 0.00000 0.00000 0.00096 0.00096 3.02557 D5 2.96425 0.00001 0.00000 0.00121 0.00121 2.96546 D6 -1.20580 0.00000 0.00000 0.00093 0.00093 -1.20487 D7 1.31666 0.00000 0.00000 0.00047 0.00047 1.31713 D8 -2.87960 0.00000 0.00000 0.00041 0.00041 -2.87919 D9 -0.83844 0.00000 0.00000 0.00043 0.00043 -0.83801 D10 -2.85333 -0.00000 0.00000 0.00019 0.00019 -2.85314 D11 -0.76640 -0.00000 0.00000 0.00014 0.00014 -0.76627 D12 1.27476 -0.00000 0.00000 0.00016 0.00016 1.27491 D13 -1.12362 0.00000 0.00000 0.00016 0.00016 -1.12346 D14 0.97533 0.00000 0.00000 0.00015 0.00015 0.97548 D15 3.07241 0.00000 0.00000 0.00014 0.00014 3.07256 D16 3.08900 0.00000 0.00000 0.00020 0.00020 3.08919 D17 -1.09524 0.00000 0.00000 0.00019 0.00019 -1.09505 D18 1.00185 0.00000 0.00000 0.00018 0.00018 1.00203 D19 1.06208 -0.00000 0.00000 0.00014 0.00014 1.06222 D20 -3.12215 -0.00000 0.00000 0.00013 0.00013 -3.12202 D21 -1.02507 -0.00000 0.00000 0.00012 0.00012 -1.02494 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002303 0.001800 NO RMS Displacement 0.000561 0.001200 YES Predicted change in Energy=-1.755261D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4593 -DE/DX = 0.0 ! ! R2 R(1,11) 1.1074 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0951 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0175 -DE/DX = 0.0 ! ! R6 R(2,4) 1.4649 -DE/DX = 0.0 ! ! R7 R(4,5) 1.5299 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0969 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1086 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0957 -DE/DX = 0.0 ! ! R11 R(5,7) 1.095 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0961 -DE/DX = 0.0 ! ! A1 A(2,1,11) 114.154 -DE/DX = 0.0 ! ! A2 A(2,1,12) 109.2872 -DE/DX = 0.0 ! ! A3 A(2,1,13) 110.1323 -DE/DX = 0.0 ! ! A4 A(11,1,12) 108.2358 -DE/DX = 0.0 ! ! A5 A(11,1,13) 107.5085 -DE/DX = 0.0 ! ! A6 A(12,1,13) 107.282 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.5098 -DE/DX = 0.0 ! ! A8 A(1,2,4) 114.051 -DE/DX = 0.0 ! ! A9 A(3,2,4) 108.5033 -DE/DX = 0.0 ! ! A10 A(2,4,5) 112.3248 -DE/DX = 0.0 ! ! A11 A(2,4,9) 107.2594 -DE/DX = 0.0 ! ! A12 A(2,4,10) 112.3058 -DE/DX = 0.0 ! ! A13 A(5,4,9) 108.858 -DE/DX = 0.0 ! ! A14 A(5,4,10) 109.1436 -DE/DX = 0.0 ! ! A15 A(9,4,10) 106.7277 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.8619 -DE/DX = 0.0 ! ! A17 A(4,5,7) 110.2874 -DE/DX = 0.0 ! ! A18 A(4,5,8) 110.4284 -DE/DX = 0.0 ! ! A19 A(6,5,7) 108.033 -DE/DX = 0.0 ! ! A20 A(6,5,8) 107.4233 -DE/DX = 0.0 ! ! A21 A(7,5,8) 108.6938 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) -69.0564 -DE/DX = 0.0 ! ! D2 D(11,1,2,4) 52.0014 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 52.2947 -DE/DX = 0.0 ! ! D4 D(12,1,2,4) 173.3525 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) 169.9082 -DE/DX = 0.0 ! ! D6 D(13,1,2,4) -69.034 -DE/DX = 0.0 ! ! D7 D(1,2,4,5) 75.4658 -DE/DX = 0.0 ! ! D8 D(1,2,4,9) -164.9653 -DE/DX = 0.0 ! ! D9 D(1,2,4,10) -48.0142 -DE/DX = 0.0 ! ! D10 D(3,2,4,5) -163.4728 -DE/DX = 0.0 ! ! D11 D(3,2,4,9) -43.904 -DE/DX = 0.0 ! ! D12 D(3,2,4,10) 73.0472 -DE/DX = 0.0 ! ! D13 D(2,4,5,6) -64.3698 -DE/DX = 0.0 ! ! D14 D(2,4,5,7) 55.8906 -DE/DX = 0.0 ! ! D15 D(2,4,5,8) 176.0445 -DE/DX = 0.0 ! ! D16 D(9,4,5,6) 176.9978 -DE/DX = 0.0 ! ! D17 D(9,4,5,7) -62.7418 -DE/DX = 0.0 ! ! D18 D(9,4,5,8) 57.4121 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) 60.8608 -DE/DX = 0.0 ! ! D20 D(10,4,5,7) -178.8788 -DE/DX = 0.0 ! ! D21 D(10,4,5,8) -58.7249 -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 0.388331D+00 0.987040D+00 0.329241D+01 x 0.297747D+00 0.756798D+00 0.252441D+01 y 0.247759D+00 0.629741D+00 0.210059D+01 z -0.276279D-01 -0.702230D-01 -0.234239D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.404861D+02 0.599942D+01 0.667525D+01 aniso 0.841807D+01 0.124743D+01 0.138795D+01 xx 0.411242D+02 0.609398D+01 0.678047D+01 yx -0.308431D+01 -0.457048D+00 -0.508535D+00 yy 0.386553D+02 0.572812D+01 0.637339D+01 zx -0.230559D+01 -0.341654D+00 -0.380141D+00 zy 0.249033D+01 0.369028D+00 0.410600D+00 zz 0.416788D+02 0.617616D+01 0.687190D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.06686351 0.00414036 0.15412999 7 -2.07041336 -1.66420996 -0.34874053 1 -1.91184732 -3.21560009 0.77603293 6 -4.54109915 -0.50035690 0.10264185 6 -5.28097052 1.35269554 -1.98937890 1 -3.99817753 2.97594244 -2.07069488 1 -5.23868546 0.40998329 -3.83091147 1 -7.19017913 2.08673906 -1.66304548 1 -5.93866964 -2.02983223 0.16806614 1 -4.63257068 0.47952808 1.95218236 1 0.02362898 0.90590837 2.04212489 1 1.82698442 -1.07169197 -0.00940596 1 0.13744601 1.51677205 -1.25687608 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.388331D+00 0.987040D+00 0.329241D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.388331D+00 0.987040D+00 0.329241D+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 0.404861D+02 0.599942D+01 0.667525D+01 aniso 0.841807D+01 0.124743D+01 0.138795D+01 xx 0.452671D+02 0.670789D+01 0.746353D+01 yx -0.111668D+01 -0.165475D+00 -0.184115D+00 yy 0.390613D+02 0.578829D+01 0.644034D+01 zx 0.167364D+01 0.248008D+00 0.275946D+00 zy -0.122362D+01 -0.181322D+00 -0.201748D+00 zz 0.371299D+02 0.550208D+01 0.612189D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C3H9N1\BESSELMAN\30-Sep-2019 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C3H9N (R)-ethylmethylamine\\0,1\C,0.074371188,0.0346338155,-0.0343 297211\N,-0.0798827956,-0.0354586618,1.4150468119\H,0.8396446077,-0.16 10913983,1.8321448567\C,-0.7010401598,1.1514819889,2.0075657374\C,-2.2 100098016,1.2022345243,1.7608938075\H,-2.4462007445,1.2998242975,0.695 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LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO Job cpu time: 0 days 0 hours 3 minutes 55.4 seconds. Elapsed time: 0 days 0 hours 3 minutes 55.5 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 30 06:45:34 2019.