Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379112/Gau-13505.inp" -scrdir="/scratch/webmo-13362/379112/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 13506. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 21-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- C2H7N ethyl amine ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 2 B5 1 A4 3 D3 0 H 2 B6 1 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.53252 B2 1.4413 B3 1.02019 B4 1.02015 B5 1.11571 B6 1.11525 B7 1.1146 B8 1.11464 B9 1.11471 A1 110.99205 A2 110.84711 A3 110.91886 A4 110.54092 A5 110.12062 A6 111.03862 A7 111.08964 A8 110.98593 D1 -175.68547 D2 -58.5959 D3 120.79852 D4 -119.79493 D5 -60.52063 D6 59.58304 D7 179.55553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5325 estimate D2E/DX2 ! ! R2 R(1,8) 1.1146 estimate D2E/DX2 ! ! R3 R(1,9) 1.1146 estimate D2E/DX2 ! ! R4 R(1,10) 1.1147 estimate D2E/DX2 ! ! R5 R(2,3) 1.4413 estimate D2E/DX2 ! ! R6 R(2,6) 1.1157 estimate D2E/DX2 ! ! R7 R(2,7) 1.1152 estimate D2E/DX2 ! ! R8 R(3,4) 1.0202 estimate D2E/DX2 ! ! R9 R(3,5) 1.0202 estimate D2E/DX2 ! ! A1 A(2,1,8) 111.0386 estimate D2E/DX2 ! ! A2 A(2,1,9) 111.0896 estimate D2E/DX2 ! ! A3 A(2,1,10) 110.9859 estimate D2E/DX2 ! ! A4 A(8,1,9) 107.9145 estimate D2E/DX2 ! ! A5 A(8,1,10) 107.8268 estimate D2E/DX2 ! ! A6 A(9,1,10) 107.8385 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.992 estimate D2E/DX2 ! ! A8 A(1,2,6) 110.5409 estimate D2E/DX2 ! ! A9 A(1,2,7) 110.1206 estimate D2E/DX2 ! ! A10 A(3,2,6) 108.7808 estimate D2E/DX2 ! ! A11 A(3,2,7) 108.2023 estimate D2E/DX2 ! ! A12 A(6,2,7) 108.121 estimate D2E/DX2 ! ! A13 A(2,3,4) 110.8471 estimate D2E/DX2 ! ! A14 A(2,3,5) 110.9189 estimate D2E/DX2 ! ! A15 A(4,3,5) 105.6914 estimate D2E/DX2 ! ! D1 D(8,1,2,3) -60.5206 estimate D2E/DX2 ! ! D2 D(8,1,2,6) 60.2779 estimate D2E/DX2 ! ! D3 D(8,1,2,7) 179.6844 estimate D2E/DX2 ! ! D4 D(9,1,2,3) 59.583 estimate D2E/DX2 ! ! D5 D(9,1,2,6) -179.6184 estimate D2E/DX2 ! ! D6 D(9,1,2,7) -60.2119 estimate D2E/DX2 ! ! D7 D(10,1,2,3) 179.5555 estimate D2E/DX2 ! ! D8 D(10,1,2,6) -59.6459 estimate D2E/DX2 ! ! D9 D(10,1,2,7) 59.7606 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -175.6855 estimate D2E/DX2 ! ! D11 D(1,2,3,5) -58.5959 estimate D2E/DX2 ! ! D12 D(6,2,3,4) 62.4823 estimate D2E/DX2 ! ! D13 D(6,2,3,5) 179.5718 estimate D2E/DX2 ! ! D14 D(7,2,3,4) -54.7526 estimate D2E/DX2 ! ! D15 D(7,2,3,5) 62.3369 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 49 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.532517 3 7 0 1.345646 0.000000 2.048848 4 1 0 1.344033 -0.071726 3.066514 5 1 0 1.863589 -0.813322 1.715754 6 1 0 -0.534949 0.897438 1.923995 7 1 0 -0.520344 -0.908758 1.916161 8 1 0 0.511942 0.905614 -0.400138 9 1 0 0.526529 -0.896838 -0.401077 10 1 0 -1.040737 -0.008074 -0.399220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532517 0.000000 3 N 2.451233 1.441305 0.000000 4 H 3.348892 2.040763 1.020191 0.000000 5 H 2.660502 2.041576 1.020152 1.626178 0.000000 6 H 2.189366 1.115715 2.087491 2.403165 2.953481 7 H 2.183637 1.115249 2.079751 2.345173 2.394245 8 H 1.114599 2.194853 2.740937 3.696653 3.042810 9 H 1.114636 2.195527 2.734485 3.656954 2.505131 10 H 1.114709 2.194267 3.418761 4.207433 3.681936 6 7 8 9 10 6 H 0.000000 7 H 1.806272 0.000000 8 H 2.549047 3.118140 0.000000 9 H 3.122839 2.542769 1.802511 0.000000 10 H 2.544229 2.538313 1.801565 1.801729 0.000000 Stoichiometry C2H7N Framework group C1[X(C2H7N)] Deg. of freedom 24 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 -1.251322 -0.225220 -0.022572 2 6 0 0.065048 0.556120 0.050146 3 7 0 1.195716 -0.319216 -0.130788 4 1 0 2.071729 0.189852 -0.011451 5 1 0 1.204744 -1.053646 0.577196 6 1 0 0.094316 1.347773 -0.735506 7 1 0 0.163114 1.050803 1.044858 8 1 0 -1.367728 -0.721693 -1.013680 9 1 0 -1.293158 -1.014550 0.763318 10 1 0 -2.125389 0.450579 0.125340 --------------------------------------------------------------------- Rotational constants (GHZ): 32.6794265 8.9221105 7.8439284 Standard basis: 6-31G(d) (6D, 7F) There are 59 symmetry adapted cartesian basis functions of A symmetry. There are 59 symmetry adapted basis functions of A symmetry. 59 basis functions, 112 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.7193128059 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 59 RedAO= T EigKep= 5.87D-03 NBF= 59 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 59 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2475123. 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) = -135.167149614 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0105 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30279 -10.20571 -10.17739 -0.87683 -0.71895 Alpha occ. eigenvalues -- -0.59551 -0.48106 -0.45379 -0.41976 -0.36253 Alpha occ. eigenvalues -- -0.35700 -0.34279 -0.22100 Alpha virt. eigenvalues -- 0.08177 0.12789 0.13357 0.16109 0.16753 Alpha virt. eigenvalues -- 0.18425 0.19544 0.23783 0.26496 0.53488 Alpha virt. eigenvalues -- 0.55604 0.56555 0.58171 0.66915 0.68909 Alpha virt. eigenvalues -- 0.74360 0.80383 0.84463 0.87467 0.88034 Alpha virt. eigenvalues -- 0.88989 0.93367 0.95088 0.96080 0.98921 Alpha virt. eigenvalues -- 1.06954 1.31027 1.46138 1.48639 1.58901 Alpha virt. eigenvalues -- 1.75719 1.88984 1.93291 1.97017 2.06352 Alpha virt. eigenvalues -- 2.16952 2.18685 2.29132 2.33438 2.37817 Alpha virt. eigenvalues -- 2.51235 2.60332 2.72608 3.78007 4.17536 Alpha virt. eigenvalues -- 4.41076 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.083478 0.378830 -0.058622 0.006524 -0.005732 -0.030318 2 C 0.378830 4.821449 0.321573 -0.034690 -0.038467 0.379447 3 N -0.058622 0.321573 6.925202 0.312214 0.311269 -0.044837 4 H 0.006524 -0.034690 0.312214 0.466104 -0.034737 -0.002844 5 H -0.005732 -0.038467 0.311269 -0.034737 0.472040 0.006888 6 H -0.030318 0.379447 -0.044837 -0.002844 0.006888 0.606898 7 H -0.047643 0.377924 -0.062302 -0.004234 -0.004930 -0.049178 8 H 0.368824 -0.031765 0.003806 -0.000101 -0.000573 -0.005851 9 H 0.374153 -0.034406 -0.003855 -0.000019 0.006044 0.004866 10 H 0.362684 -0.027089 0.003793 -0.000245 -0.000172 -0.002647 7 8 9 10 1 C -0.047643 0.368824 0.374153 0.362684 2 C 0.377924 -0.031765 -0.034406 -0.027089 3 N -0.062302 0.003806 -0.003855 0.003793 4 H -0.004234 -0.000101 -0.000019 -0.000245 5 H -0.004930 -0.000573 0.006044 -0.000172 6 H -0.049178 -0.005851 0.004866 -0.002647 7 H 0.684044 0.005841 -0.006048 0.000467 8 H 0.005841 0.562828 -0.032172 -0.027047 9 H -0.006048 -0.032172 0.587661 -0.030049 10 H 0.000467 -0.027047 -0.030049 0.581156 Mulliken charges: 1 1 C -0.432176 2 C -0.112805 3 N -0.708241 4 H 0.292028 5 H 0.288371 6 H 0.137577 7 H 0.106059 8 H 0.156210 9 H 0.133825 10 H 0.139152 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002989 2 C 0.130831 3 N -0.127842 Electronic spatial extent (au): = 208.3845 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2184 Y= 0.4613 Z= 1.2551 Tot= 1.3549 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.0754 YY= -20.3841 ZZ= -21.3631 XY= 0.7251 XZ= 1.9675 YZ= -1.7080 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1988 YY= -0.1099 ZZ= -1.0889 XY= 0.7251 XZ= 1.9675 YZ= -1.7080 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.2661 YYY= -1.3735 ZZZ= 0.8251 XYY= 1.5274 XXY= 1.7561 XXZ= 2.4340 XZZ= 0.0345 YZZ= -0.2802 YYZ= 1.0491 XYZ= -1.8784 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -160.4440 YYYY= -61.0932 ZZZZ= -37.9570 XXXY= 0.1031 XXXZ= 3.5670 YYYX= -1.5367 YYYZ= -3.2748 ZZZX= 2.5419 ZZZY= -1.5109 XXYY= -38.4092 XXZZ= -37.1600 YYZZ= -15.5816 XXYZ= -2.2007 YYXZ= 1.6258 ZZXY= 0.8435 N-N= 8.271931280592D+01 E-N=-4.786564106144D+02 KE= 1.337608814516D+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 -0.003143725 0.003332644 -0.008421860 2 6 -0.013282073 -0.009103752 0.003116563 3 7 0.022431447 0.008624328 0.006023461 4 1 -0.000814263 0.001027556 -0.001734862 5 1 -0.002334744 0.000345215 -0.000866128 6 1 0.004857768 -0.009596787 -0.004471591 7 1 -0.008980908 0.007673511 -0.007216942 8 1 -0.004430876 -0.009946603 0.005354836 9 1 -0.005194929 0.008475529 0.003956647 10 1 0.010892301 -0.000831641 0.004259877 ------------------------------------------------------------------- Cartesian Forces: Max 0.022431447 RMS 0.007554946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019225886 RMS 0.005708689 Search for a local minimum. Step number 1 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00336 0.01145 0.04432 0.04470 0.05455 Eigenvalues --- 0.05489 0.05503 0.09355 0.12717 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21962 Eigenvalues --- 0.29192 0.32002 0.32050 0.32107 0.32114 Eigenvalues --- 0.32118 0.39407 0.44308 0.44314 RFO step: Lambda=-6.40965021D-03 EMin= 3.35803622D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04512906 RMS(Int)= 0.00163277 Iteration 2 RMS(Cart)= 0.00150140 RMS(Int)= 0.00059640 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00059640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89604 -0.00515 0.00000 -0.01725 -0.01725 2.87879 R2 2.10629 -0.01204 0.00000 -0.03675 -0.03675 2.06954 R3 2.10636 -0.01069 0.00000 -0.03265 -0.03265 2.07371 R4 2.10649 -0.01169 0.00000 -0.03570 -0.03570 2.07079 R5 2.72367 0.01923 0.00000 0.04801 0.04801 2.77168 R6 2.10840 -0.01162 0.00000 -0.03559 -0.03559 2.07281 R7 2.10752 -0.00454 0.00000 -0.01390 -0.01390 2.09361 R8 1.92788 -0.00180 0.00000 -0.00400 -0.00400 1.92388 R9 1.92781 -0.00118 0.00000 -0.00263 -0.00263 1.92518 A1 1.93799 -0.00148 0.00000 -0.00833 -0.00835 1.92964 A2 1.93888 -0.00014 0.00000 -0.00327 -0.00329 1.93559 A3 1.93707 0.00033 0.00000 0.00383 0.00384 1.94091 A4 1.88346 0.00043 0.00000 -0.00084 -0.00089 1.88258 A5 1.88193 0.00117 0.00000 0.01161 0.01162 1.89355 A6 1.88214 -0.00024 0.00000 -0.00254 -0.00253 1.87960 A7 1.93718 -0.00361 0.00000 -0.00765 -0.00863 1.92854 A8 1.92930 0.00048 0.00000 -0.03219 -0.03337 1.89593 A9 1.92197 -0.00489 0.00000 -0.02672 -0.02883 1.89314 A10 1.89858 -0.00096 0.00000 -0.02359 -0.02406 1.87452 A11 1.88849 0.01137 0.00000 0.12568 0.12586 2.01435 A12 1.88707 -0.00208 0.00000 -0.03294 -0.03411 1.85296 A13 1.93465 -0.00064 0.00000 -0.00497 -0.00502 1.92963 A14 1.93590 -0.00337 0.00000 -0.02137 -0.02142 1.91448 A15 1.84466 0.00177 0.00000 0.00846 0.00835 1.85301 D1 -1.05628 0.00448 0.00000 0.07725 0.07677 -0.97952 D2 1.05205 0.00118 0.00000 0.02086 0.02057 1.07262 D3 3.13609 -0.00421 0.00000 -0.05735 -0.05662 3.07947 D4 1.03992 0.00394 0.00000 0.06843 0.06797 1.10789 D5 -3.13493 0.00064 0.00000 0.01204 0.01177 -3.12316 D6 -1.05090 -0.00475 0.00000 -0.06618 -0.06541 -1.11631 D7 3.13384 0.00376 0.00000 0.06561 0.06514 -3.08421 D8 -1.04102 0.00047 0.00000 0.00921 0.00894 -1.03208 D9 1.04302 -0.00492 0.00000 -0.06900 -0.06825 0.97477 D10 -3.06629 -0.00055 0.00000 -0.04469 -0.04541 -3.11170 D11 -1.02269 -0.00086 0.00000 -0.05063 -0.05130 -1.07399 D12 1.09052 0.00180 0.00000 0.01597 0.01571 1.10623 D13 3.13412 0.00149 0.00000 0.01002 0.00982 -3.13925 D14 -0.95561 -0.00148 0.00000 -0.00137 -0.00047 -0.95609 D15 1.08798 -0.00179 0.00000 -0.00732 -0.00636 1.08163 Item Value Threshold Converged? Maximum Force 0.019226 0.000450 NO RMS Force 0.005709 0.000300 NO Maximum Displacement 0.153272 0.001800 NO RMS Displacement 0.044844 0.001200 NO Predicted change in Energy=-3.369192D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004380 -0.004364 0.010295 2 6 0 -0.002628 -0.035575 1.533363 3 7 0 1.370319 0.017926 2.046580 4 1 0 1.374066 -0.031315 3.063454 5 1 0 1.890350 -0.795455 1.721232 6 1 0 -0.525838 0.854939 1.902670 7 1 0 -0.601452 -0.905834 1.867259 8 1 0 0.526475 0.880359 -0.356876 9 1 0 0.495187 -0.891083 -0.400021 10 1 0 -1.026391 0.014737 -0.384602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523389 0.000000 3 N 2.456980 1.466709 0.000000 4 H 3.350018 2.058272 1.018073 0.000000 5 H 2.672663 2.048433 1.018761 1.628503 0.000000 6 H 2.142756 1.096882 2.077669 2.396352 2.931669 7 H 2.148827 1.107893 2.184804 2.469482 2.498516 8 H 1.095151 2.166077 2.689324 3.639811 2.997839 9 H 1.097359 2.172025 2.752819 3.675227 2.540736 10 H 1.095817 2.174676 3.413924 4.201596 3.687590 6 7 8 9 10 6 H 0.000000 7 H 1.762751 0.000000 8 H 2.492701 3.067487 0.000000 9 H 3.064877 2.518609 1.772244 0.000000 10 H 2.487591 2.469595 1.778050 1.770860 0.000000 Stoichiometry C2H7N Framework group C1[X(C2H7N)] Deg. of freedom 24 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 -1.243316 -0.240361 -0.025154 2 6 0 0.049595 0.561620 0.051819 3 7 0 1.210630 -0.318137 -0.119242 4 1 0 2.075942 0.212338 -0.039845 5 1 0 1.231414 -1.008604 0.629554 6 1 0 0.062390 1.285631 -0.772070 7 1 0 0.037988 1.157355 0.985839 8 1 0 -1.296302 -0.795027 -0.967966 9 1 0 -1.303501 -0.965794 0.796017 10 1 0 -2.120014 0.413509 0.043173 --------------------------------------------------------------------- Rotational constants (GHZ): 32.6072082 8.9196356 7.8177022 Standard basis: 6-31G(d) (6D, 7F) There are 59 symmetry adapted cartesian basis functions of A symmetry. There are 59 symmetry adapted basis functions of A symmetry. 59 basis functions, 112 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.7768455367 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 59 RedAO= T EigKep= 5.97D-03 NBF= 59 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 59 Initial guess from the checkpoint file: "/scratch/webmo-13362/379112/Gau-13506.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999676 0.023563 0.004993 -0.008216 Ang= 2.92 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2475123. 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) = -135.169885566 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0100 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 0.001126895 0.000604109 -0.002469282 2 6 -0.002654836 0.001678176 0.000197108 3 7 -0.000315449 -0.000175738 -0.000910319 4 1 -0.000722882 -0.000126211 0.000447745 5 1 -0.000056994 -0.001096518 0.000117979 6 1 -0.000190327 0.000136687 0.001220999 7 1 0.002655677 -0.000140559 0.001453888 8 1 0.000241111 -0.000158499 0.000150039 9 1 0.000031521 -0.000314257 -0.000572101 10 1 -0.000114716 -0.000407190 0.000363942 ------------------------------------------------------------------- Cartesian Forces: Max 0.002655677 RMS 0.001034878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002520295 RMS 0.000878557 Search for a local minimum. Step number 2 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.74D-03 DEPred=-3.37D-03 R= 8.12D-01 TightC=F SS= 1.41D+00 RLast= 2.47D-01 DXNew= 5.0454D-01 7.3966D-01 Trust test= 8.12D-01 RLast= 2.47D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00336 0.01142 0.04560 0.04773 0.05486 Eigenvalues --- 0.05559 0.05733 0.09725 0.13203 0.15838 Eigenvalues --- 0.16000 0.16000 0.16000 0.16076 0.21783 Eigenvalues --- 0.29349 0.31233 0.32037 0.32100 0.32113 Eigenvalues --- 0.32262 0.39361 0.44307 0.44383 RFO step: Lambda=-1.26855075D-04 EMin= 3.36031496D-03 Quartic linear search produced a step of -0.12168. Iteration 1 RMS(Cart)= 0.01036569 RMS(Int)= 0.00011140 Iteration 2 RMS(Cart)= 0.00008793 RMS(Int)= 0.00004856 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87879 0.00252 0.00210 0.00512 0.00722 2.88601 R2 2.06954 -0.00006 0.00447 -0.00541 -0.00093 2.06860 R3 2.07371 0.00048 0.00397 -0.00334 0.00063 2.07434 R4 2.07079 -0.00003 0.00434 -0.00518 -0.00083 2.06996 R5 2.77168 -0.00120 -0.00584 0.00417 -0.00167 2.77001 R6 2.07281 0.00061 0.00433 -0.00340 0.00093 2.07373 R7 2.09361 -0.00088 0.00169 -0.00440 -0.00271 2.09090 R8 1.92388 0.00045 0.00049 0.00033 0.00081 1.92469 R9 1.92518 0.00080 0.00032 0.00122 0.00154 1.92672 A1 1.92964 -0.00015 0.00102 -0.00141 -0.00039 1.92925 A2 1.93559 0.00068 0.00040 0.00296 0.00337 1.93896 A3 1.94091 -0.00063 -0.00047 -0.00322 -0.00369 1.93722 A4 1.88258 -0.00020 0.00011 -0.00069 -0.00058 1.88200 A5 1.89355 0.00048 -0.00141 0.00491 0.00349 1.89705 A6 1.87960 -0.00017 0.00031 -0.00245 -0.00214 1.87746 A7 1.92854 -0.00022 0.00105 -0.00302 -0.00187 1.92667 A8 1.89593 0.00071 0.00406 0.00743 0.01160 1.90753 A9 1.89314 0.00179 0.00351 0.00626 0.00994 1.90307 A10 1.87452 0.00017 0.00293 -0.00081 0.00216 1.87669 A11 2.01435 -0.00231 -0.01532 -0.00719 -0.02252 1.99182 A12 1.85296 0.00000 0.00415 -0.00181 0.00235 1.85531 A13 1.92963 -0.00125 0.00061 -0.00982 -0.00923 1.92039 A14 1.91448 -0.00049 0.00261 -0.00805 -0.00548 1.90900 A15 1.85301 0.00033 -0.00102 -0.00164 -0.00272 1.85030 D1 -0.97952 -0.00078 -0.00934 -0.00038 -0.00969 -0.98920 D2 1.07262 -0.00027 -0.00250 0.00134 -0.00115 1.07146 D3 3.07947 0.00105 0.00689 0.00642 0.01326 3.09273 D4 1.10789 -0.00069 -0.00827 -0.00024 -0.00847 1.09942 D5 -3.12316 -0.00018 -0.00143 0.00148 0.00006 -3.12310 D6 -1.11631 0.00114 0.00796 0.00656 0.01447 -1.10184 D7 -3.08421 -0.00086 -0.00793 -0.00349 -0.01138 -3.09559 D8 -1.03208 -0.00036 -0.00109 -0.00177 -0.00285 -1.03493 D9 0.97477 0.00096 0.00830 0.00331 0.01157 0.98634 D10 -3.11170 0.00025 0.00553 -0.00759 -0.00203 -3.11373 D11 -1.07399 -0.00037 0.00624 -0.02021 -0.01390 -1.08789 D12 1.10623 -0.00058 -0.00191 -0.01437 -0.01626 1.08997 D13 -3.13925 -0.00120 -0.00119 -0.02700 -0.02814 3.11580 D14 -0.95609 0.00071 0.00006 -0.00712 -0.00717 -0.96326 D15 1.08163 0.00009 0.00077 -0.01975 -0.01905 1.06257 Item Value Threshold Converged? Maximum Force 0.002520 0.000450 NO RMS Force 0.000879 0.000300 NO Maximum Displacement 0.034328 0.001800 NO RMS Displacement 0.010377 0.001200 NO Predicted change in Energy=-1.139265D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003270 -0.002142 0.005493 2 6 0 -0.002368 -0.030158 1.532445 3 7 0 1.370737 0.017291 2.043303 4 1 0 1.366179 -0.028277 3.060776 5 1 0 1.878077 -0.808609 1.727027 6 1 0 -0.526856 0.856038 1.911652 7 1 0 -0.583286 -0.906278 1.877695 8 1 0 0.523739 0.883858 -0.362665 9 1 0 0.498905 -0.887177 -0.406169 10 1 0 -1.026148 0.009788 -0.386203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527210 0.000000 3 N 2.457833 1.465826 0.000000 4 H 3.348258 2.051517 1.018503 0.000000 5 H 2.674609 2.044485 1.019576 1.627834 0.000000 6 H 2.155008 1.097373 2.078866 2.384550 2.930671 7 H 2.158477 1.106458 2.167628 2.443559 2.467904 8 H 1.094657 2.168791 2.693887 3.641654 3.010894 9 H 1.097694 2.178068 2.752829 3.675539 2.541419 10 H 1.095376 2.175071 3.412860 4.195992 3.683753 6 7 8 9 10 6 H 0.000000 7 H 1.763546 0.000000 8 H 2.505402 3.073971 0.000000 9 H 3.076244 2.527358 1.771743 0.000000 10 H 2.499114 2.482043 1.779523 1.769387 0.000000 Stoichiometry C2H7N Framework group C1[X(C2H7N)] Deg. of freedom 24 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 -1.246367 -0.237720 -0.025578 2 6 0 0.052383 0.562092 0.051353 3 7 0 1.208118 -0.322794 -0.121561 4 1 0 2.071549 0.211685 -0.043023 5 1 0 1.229042 -1.004022 0.636743 6 1 0 0.074259 1.297234 -0.763090 7 1 0 0.063839 1.142025 0.993582 8 1 0 -1.305941 -0.783178 -0.972784 9 1 0 -1.307599 -0.970990 0.788975 10 1 0 -2.118073 0.420566 0.055876 --------------------------------------------------------------------- Rotational constants (GHZ): 32.5429249 8.9139182 7.8135016 Standard basis: 6-31G(d) (6D, 7F) There are 59 symmetry adapted cartesian basis functions of A symmetry. There are 59 symmetry adapted basis functions of A symmetry. 59 basis functions, 112 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.7487439822 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 59 RedAO= T EigKep= 5.99D-03 NBF= 59 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 59 Initial guess from the checkpoint file: "/scratch/webmo-13362/379112/Gau-13506.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002641 -0.000672 0.001864 Ang= -0.38 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2475123. 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) = -135.170014130 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0100 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 -0.000054468 0.000291304 -0.000076080 2 6 -0.001290023 -0.000098106 -0.000565870 3 7 0.001117868 0.000353686 -0.000255310 4 1 -0.000045202 0.000020256 0.000349405 5 1 -0.000028446 -0.000439729 0.000273446 6 1 -0.000006655 0.000074342 0.000061154 7 1 0.000382539 -0.000095476 -0.000006113 8 1 0.000161721 0.000139355 0.000164529 9 1 0.000068462 -0.000185509 0.000123832 10 1 -0.000305794 -0.000060123 -0.000068993 ------------------------------------------------------------------- Cartesian Forces: Max 0.001290023 RMS 0.000379243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001104677 RMS 0.000238715 Search for a local minimum. Step number 3 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.29D-04 DEPred=-1.14D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.90D-02 DXNew= 8.4853D-01 1.7695D-01 Trust test= 1.13D+00 RLast= 5.90D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00336 0.01000 0.04477 0.04739 0.05493 Eigenvalues --- 0.05554 0.05648 0.09632 0.12652 0.15608 Eigenvalues --- 0.15998 0.16000 0.16000 0.16576 0.21888 Eigenvalues --- 0.29859 0.31188 0.31992 0.32061 0.32112 Eigenvalues --- 0.32207 0.41627 0.44165 0.44388 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.79178348D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13559 -0.13559 Iteration 1 RMS(Cart)= 0.00607269 RMS(Int)= 0.00004752 Iteration 2 RMS(Cart)= 0.00004286 RMS(Int)= 0.00000752 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88601 -0.00014 0.00098 -0.00092 0.00006 2.88607 R2 2.06860 0.00014 -0.00013 0.00026 0.00013 2.06873 R3 2.07434 0.00013 0.00009 0.00023 0.00031 2.07465 R4 2.06996 0.00031 -0.00011 0.00088 0.00077 2.07073 R5 2.77001 0.00110 -0.00023 0.00363 0.00341 2.77342 R6 2.07373 0.00008 0.00013 0.00001 0.00013 2.07387 R7 2.09090 -0.00012 -0.00037 -0.00045 -0.00082 2.09008 R8 1.92469 0.00035 0.00011 0.00085 0.00096 1.92566 R9 1.92672 0.00025 0.00021 0.00058 0.00079 1.92751 A1 1.92925 -0.00027 -0.00005 -0.00195 -0.00200 1.92725 A2 1.93896 -0.00023 0.00046 -0.00211 -0.00166 1.93730 A3 1.93722 0.00005 -0.00050 0.00079 0.00029 1.93751 A4 1.88200 0.00021 -0.00008 0.00096 0.00088 1.88288 A5 1.89705 0.00017 0.00047 0.00180 0.00228 1.89932 A6 1.87746 0.00009 -0.00029 0.00067 0.00038 1.87784 A7 1.92667 0.00013 -0.00025 0.00036 0.00010 1.92678 A8 1.90753 -0.00012 0.00157 -0.00107 0.00049 1.90802 A9 1.90307 0.00015 0.00135 0.00096 0.00229 1.90536 A10 1.87669 0.00002 0.00029 -0.00009 0.00020 1.87689 A11 1.99182 -0.00029 -0.00305 -0.00160 -0.00466 1.98717 A12 1.85531 0.00010 0.00032 0.00144 0.00174 1.85705 A13 1.92039 -0.00012 -0.00125 -0.00155 -0.00282 1.91758 A14 1.90900 -0.00009 -0.00074 -0.00157 -0.00232 1.90668 A15 1.85030 -0.00007 -0.00037 -0.00240 -0.00279 1.84751 D1 -0.98920 -0.00002 -0.00131 0.00173 0.00042 -0.98879 D2 1.07146 0.00001 -0.00016 0.00118 0.00102 1.07248 D3 3.09273 0.00015 0.00180 0.00285 0.00465 3.09738 D4 1.09942 -0.00008 -0.00115 0.00028 -0.00087 1.09855 D5 -3.12310 -0.00006 0.00001 -0.00027 -0.00027 -3.12337 D6 -1.10184 0.00009 0.00196 0.00140 0.00337 -1.09847 D7 -3.09559 -0.00009 -0.00154 0.00025 -0.00130 -3.09690 D8 -1.03493 -0.00006 -0.00039 -0.00031 -0.00070 -1.03563 D9 0.98634 0.00008 0.00157 0.00136 0.00294 0.98927 D10 -3.11373 -0.00009 -0.00027 -0.01245 -0.01274 -3.12647 D11 -1.08789 -0.00030 -0.00189 -0.01715 -0.01903 -1.10693 D12 1.08997 -0.00003 -0.00220 -0.01130 -0.01351 1.07645 D13 3.11580 -0.00024 -0.00382 -0.01599 -0.01980 3.09600 D14 -0.96326 0.00000 -0.00097 -0.01209 -0.01306 -0.97632 D15 1.06257 -0.00021 -0.00258 -0.01678 -0.01935 1.04322 Item Value Threshold Converged? Maximum Force 0.001105 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.019242 0.001800 NO RMS Displacement 0.006073 0.001200 NO Predicted change in Energy=-1.323291D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004597 -0.000435 0.003721 2 6 0 -0.001876 -0.030929 1.530657 3 7 0 1.373449 0.016351 2.040733 4 1 0 1.366544 -0.018858 3.059115 5 1 0 1.873773 -0.818791 1.736425 6 1 0 -0.526784 0.853996 1.912447 7 1 0 -0.577621 -0.909326 1.877389 8 1 0 0.522382 0.886846 -0.361583 9 1 0 0.498654 -0.884878 -0.408340 10 1 0 -1.028215 0.010358 -0.387209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527243 0.000000 3 N 2.459413 1.467629 0.000000 4 H 3.349000 2.051561 1.019013 0.000000 5 H 2.683327 2.044781 1.019996 1.626863 0.000000 6 H 2.155450 1.097444 2.080623 2.379372 2.931190 7 H 2.159877 1.106023 2.165695 2.443192 2.457113 8 H 1.094725 2.167425 2.693177 3.637868 3.022763 9 H 1.097859 2.177032 2.752352 3.677834 2.548595 10 H 1.095781 2.175612 3.415104 4.196769 3.690372 6 7 8 9 10 6 H 0.000000 7 H 1.764402 0.000000 8 H 2.504604 3.073961 0.000000 9 H 3.075916 2.526564 1.772500 0.000000 10 H 2.500315 2.485409 1.781359 1.770091 0.000000 Stoichiometry C2H7N Framework group C1[X(C2H7N)] Deg. of freedom 24 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 -1.247499 -0.237862 -0.026155 2 6 0 0.051314 0.561788 0.052044 3 7 0 1.208542 -0.323930 -0.121916 4 1 0 2.070598 0.215183 -0.054071 5 1 0 1.237655 -0.993905 0.646640 6 1 0 0.073616 1.298571 -0.760997 7 1 0 0.066840 1.137878 0.996059 8 1 0 -1.304768 -0.781695 -0.974516 9 1 0 -1.306941 -0.972297 0.787705 10 1 0 -2.119681 0.420225 0.057252 --------------------------------------------------------------------- Rotational constants (GHZ): 32.5406828 8.9003311 7.8074950 Standard basis: 6-31G(d) (6D, 7F) There are 59 symmetry adapted cartesian basis functions of A symmetry. There are 59 symmetry adapted basis functions of A symmetry. 59 basis functions, 112 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.7147367048 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 59 RedAO= T EigKep= 5.99D-03 NBF= 59 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 59 Initial guess from the checkpoint file: "/scratch/webmo-13362/379112/Gau-13506.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000034 -0.000211 -0.000271 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=2475123. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -135.170032472 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0100 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 -0.000012883 0.000008750 0.000179202 2 6 -0.000468682 -0.000150969 -0.000111203 3 7 0.000535430 0.000135745 -0.000184147 4 1 -0.000030067 0.000117824 0.000057326 5 1 -0.000042513 -0.000117745 0.000165222 6 1 0.000089113 -0.000026033 0.000064602 7 1 -0.000075353 -0.000034400 -0.000160114 8 1 0.000011076 0.000037709 -0.000002374 9 1 0.000014152 -0.000006091 0.000008967 10 1 -0.000020273 0.000035210 -0.000017481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000535430 RMS 0.000156669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000451954 RMS 0.000097105 Search for a local minimum. Step number 4 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.83D-05 DEPred=-1.32D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 4.21D-02 DXNew= 8.4853D-01 1.2618D-01 Trust test= 1.39D+00 RLast= 4.21D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00336 0.00516 0.04525 0.04979 0.05546 Eigenvalues --- 0.05585 0.05630 0.09944 0.14077 0.15831 Eigenvalues --- 0.15994 0.16000 0.16162 0.16712 0.22210 Eigenvalues --- 0.30394 0.31394 0.32066 0.32104 0.32292 Eigenvalues --- 0.32345 0.38951 0.44346 0.44417 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.47841171D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.75869 -0.82248 0.06379 Iteration 1 RMS(Cart)= 0.00738806 RMS(Int)= 0.00006747 Iteration 2 RMS(Cart)= 0.00006489 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88607 -0.00017 -0.00041 0.00017 -0.00025 2.88582 R2 2.06873 0.00004 0.00016 -0.00018 -0.00002 2.06871 R3 2.07465 0.00001 0.00020 -0.00014 0.00006 2.07471 R4 2.07073 0.00002 0.00063 -0.00055 0.00009 2.07081 R5 2.77342 0.00045 0.00269 0.00020 0.00289 2.77631 R6 2.07387 -0.00004 0.00004 -0.00029 -0.00025 2.07362 R7 2.09008 0.00002 -0.00045 -0.00002 -0.00047 2.08961 R8 1.92566 0.00005 0.00068 -0.00015 0.00053 1.92619 R9 1.92751 0.00002 0.00050 -0.00006 0.00045 1.92796 A1 1.92725 -0.00003 -0.00149 0.00046 -0.00103 1.92622 A2 1.93730 -0.00001 -0.00147 0.00140 -0.00007 1.93723 A3 1.93751 0.00002 0.00045 -0.00046 -0.00001 1.93750 A4 1.88288 0.00001 0.00070 -0.00050 0.00020 1.88308 A5 1.89932 -0.00001 0.00150 -0.00083 0.00067 1.89999 A6 1.87784 0.00001 0.00042 -0.00013 0.00029 1.87813 A7 1.92678 -0.00007 0.00020 -0.00109 -0.00089 1.92588 A8 1.90802 0.00003 -0.00037 0.00107 0.00070 1.90872 A9 1.90536 -0.00006 0.00111 0.00010 0.00121 1.90658 A10 1.87689 -0.00007 0.00001 -0.00175 -0.00174 1.87515 A11 1.98717 0.00015 -0.00210 0.00175 -0.00035 1.98682 A12 1.85705 0.00001 0.00117 -0.00004 0.00114 1.85818 A13 1.91758 -0.00006 -0.00155 -0.00114 -0.00269 1.91489 A14 1.90668 0.00001 -0.00141 -0.00001 -0.00143 1.90525 A15 1.84751 -0.00001 -0.00194 0.00020 -0.00175 1.84575 D1 -0.98879 0.00007 0.00093 -0.00021 0.00072 -0.98806 D2 1.07248 -0.00004 0.00085 -0.00235 -0.00151 1.07097 D3 3.09738 -0.00004 0.00268 -0.00175 0.00093 3.09831 D4 1.09855 0.00006 -0.00012 0.00037 0.00026 1.09880 D5 -3.12337 -0.00005 -0.00021 -0.00177 -0.00197 -3.12534 D6 -1.09847 -0.00005 0.00163 -0.00117 0.00046 -1.09800 D7 -3.09690 0.00008 -0.00026 0.00083 0.00057 -3.09632 D8 -1.03563 -0.00002 -0.00035 -0.00131 -0.00166 -1.03728 D9 0.98927 -0.00002 0.00149 -0.00071 0.00078 0.99006 D10 -3.12647 -0.00009 -0.00954 -0.00929 -0.01882 3.13789 D11 -1.10693 -0.00013 -0.01355 -0.00969 -0.02324 -1.13016 D12 1.07645 -0.00004 -0.00922 -0.00890 -0.01812 1.05833 D13 3.09600 -0.00008 -0.01323 -0.00931 -0.02254 3.07346 D14 -0.97632 -0.00010 -0.00945 -0.00871 -0.01817 -0.99450 D15 1.04322 -0.00014 -0.01347 -0.00912 -0.02259 1.02064 Item Value Threshold Converged? Maximum Force 0.000452 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.025948 0.001800 NO RMS Displacement 0.007389 0.001200 NO Predicted change in Energy=-6.840036D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005631 0.000944 0.002448 2 6 0 -0.001398 -0.033405 1.529169 3 7 0 1.376231 0.014734 2.037348 4 1 0 1.367710 -0.005126 3.056415 5 1 0 1.869647 -0.830052 1.747950 6 1 0 -0.525073 0.850597 1.914396 7 1 0 -0.574945 -0.913116 1.875423 8 1 0 0.520510 0.889855 -0.360053 9 1 0 0.498341 -0.881882 -0.412272 10 1 0 -1.029684 0.011785 -0.387468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527112 0.000000 3 N 2.459787 1.469158 0.000000 4 H 3.348554 2.051277 1.019296 0.000000 5 H 2.693324 2.045316 1.020232 1.626199 0.000000 6 H 2.155754 1.097313 2.080563 2.370464 2.930352 7 H 2.160476 1.105776 2.166614 2.448081 2.449322 8 H 1.094712 2.166554 2.691771 3.631941 3.036762 9 H 1.097890 2.176889 2.752318 3.681887 2.559243 10 H 1.095827 2.175526 3.415871 4.196203 3.697948 6 7 8 9 10 6 H 0.000000 7 H 1.764849 0.000000 8 H 2.503578 3.073773 0.000000 9 H 3.076076 2.527146 1.772645 0.000000 10 H 2.501363 2.486545 1.781813 1.770344 0.000000 Stoichiometry C2H7N Framework group C1[X(C2H7N)] Deg. of freedom 24 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 -1.248026 -0.238141 -0.026822 2 6 0 0.050416 0.561690 0.053127 3 7 0 1.208386 -0.325458 -0.121514 4 1 0 2.068993 0.218296 -0.070026 5 1 0 1.248228 -0.981639 0.658688 6 1 0 0.074738 1.298077 -0.760038 7 1 0 0.066511 1.136849 0.997411 8 1 0 -1.303231 -0.780992 -0.975853 9 1 0 -1.307818 -0.973394 0.786313 10 1 0 -2.120469 0.419715 0.056272 --------------------------------------------------------------------- Rotational constants (GHZ): 32.5246123 8.8923014 7.8051073 Standard basis: 6-31G(d) (6D, 7F) There are 59 symmetry adapted cartesian basis functions of A symmetry. There are 59 symmetry adapted basis functions of A symmetry. 59 basis functions, 112 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.6921598883 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 59 RedAO= T EigKep= 6.00D-03 NBF= 59 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 59 Initial guess from the checkpoint file: "/scratch/webmo-13362/379112/Gau-13506.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000556 -0.000095 -0.000293 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2475123. 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) = -135.170041028 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0100 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 -0.000055686 -0.000059394 0.000201231 2 6 0.000367805 0.000080303 0.000047812 3 7 -0.000174309 -0.000240639 -0.000026839 4 1 0.000056007 0.000120428 -0.000063900 5 1 0.000012092 0.000083267 0.000061629 6 1 -0.000026888 -0.000035187 0.000001410 7 1 -0.000141292 -0.000030677 -0.000103624 8 1 -0.000026641 0.000001168 -0.000062784 9 1 -0.000006670 0.000043087 0.000002965 10 1 -0.000004419 0.000037645 -0.000057901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367805 RMS 0.000109195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121352 RMS 0.000060577 Search for a local minimum. Step number 5 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.56D-06 DEPred=-6.84D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 5.11D-02 DXNew= 8.4853D-01 1.5335D-01 Trust test= 1.25D+00 RLast= 5.11D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00330 0.00369 0.04744 0.04969 0.05544 Eigenvalues --- 0.05614 0.05770 0.09895 0.13315 0.15941 Eigenvalues --- 0.16003 0.16007 0.16760 0.16873 0.22320 Eigenvalues --- 0.30119 0.32033 0.32102 0.32186 0.32277 Eigenvalues --- 0.33106 0.41090 0.44354 0.44715 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.29196348D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29246 -0.33203 0.00777 0.03180 Iteration 1 RMS(Cart)= 0.00314727 RMS(Int)= 0.00001155 Iteration 2 RMS(Cart)= 0.00001115 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88582 -0.00008 -0.00030 0.00011 -0.00019 2.88563 R2 2.06871 0.00001 0.00002 -0.00003 -0.00001 2.06869 R3 2.07471 -0.00004 -0.00002 -0.00011 -0.00013 2.07458 R4 2.07081 0.00002 0.00002 0.00009 0.00011 2.07092 R5 2.77631 -0.00011 0.00076 -0.00049 0.00028 2.77658 R6 2.07362 -0.00002 -0.00011 0.00002 -0.00009 2.07353 R7 2.08961 0.00007 -0.00002 0.00007 0.00005 2.08967 R8 1.92619 -0.00007 0.00009 -0.00012 -0.00002 1.92617 R9 1.92796 -0.00008 0.00005 -0.00013 -0.00008 1.92788 A1 1.92622 0.00007 -0.00021 0.00037 0.00016 1.92637 A2 1.93723 0.00000 -0.00006 0.00007 0.00001 1.93724 A3 1.93750 0.00006 0.00010 0.00032 0.00042 1.93792 A4 1.88308 -0.00004 0.00004 -0.00028 -0.00024 1.88284 A5 1.89999 -0.00008 -0.00001 -0.00035 -0.00036 1.89963 A6 1.87813 -0.00002 0.00014 -0.00016 -0.00002 1.87811 A7 1.92588 0.00007 -0.00021 0.00055 0.00035 1.92623 A8 1.90872 -0.00003 -0.00018 0.00003 -0.00016 1.90857 A9 1.90658 -0.00012 -0.00005 -0.00047 -0.00052 1.90606 A10 1.87515 -0.00001 -0.00059 0.00050 -0.00008 1.87506 A11 1.98682 0.00009 0.00080 -0.00021 0.00059 1.98741 A12 1.85818 0.00000 0.00019 -0.00041 -0.00021 1.85797 A13 1.91489 0.00010 -0.00038 0.00074 0.00036 1.91525 A14 1.90525 0.00012 -0.00015 0.00101 0.00086 1.90610 A15 1.84575 -0.00003 -0.00032 0.00048 0.00017 1.84592 D1 -0.98806 0.00002 0.00050 -0.00162 -0.00111 -0.98918 D2 1.07097 0.00002 -0.00044 -0.00066 -0.00110 1.06987 D3 3.09831 -0.00006 -0.00033 -0.00140 -0.00174 3.09657 D4 1.09880 0.00002 0.00038 -0.00169 -0.00131 1.09750 D5 -3.12534 0.00002 -0.00057 -0.00073 -0.00130 -3.12664 D6 -1.09800 -0.00007 -0.00046 -0.00147 -0.00193 -1.09994 D7 -3.09632 0.00003 0.00058 -0.00163 -0.00104 -3.09737 D8 -1.03728 0.00004 -0.00037 -0.00067 -0.00103 -1.03832 D9 0.99006 -0.00005 -0.00026 -0.00141 -0.00167 0.98838 D10 3.13789 -0.00007 -0.00494 -0.00403 -0.00897 3.12892 D11 -1.13016 0.00001 -0.00560 -0.00248 -0.00808 -1.13824 D12 1.05833 -0.00006 -0.00425 -0.00468 -0.00892 1.04941 D13 3.07346 0.00002 -0.00491 -0.00312 -0.00804 3.06543 D14 -0.99450 -0.00011 -0.00457 -0.00438 -0.00895 -1.00344 D15 1.02064 -0.00002 -0.00523 -0.00283 -0.00806 1.01257 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.011097 0.001800 NO RMS Displacement 0.003147 0.001200 NO Predicted change in Energy=-1.191219D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006133 0.001544 0.002094 2 6 0 -0.000858 -0.034376 1.528673 3 7 0 1.377087 0.013062 2.036485 4 1 0 1.368934 0.000746 3.055661 5 1 0 1.868708 -0.834715 1.752994 6 1 0 -0.524177 0.849300 1.914993 7 1 0 -0.574940 -0.914183 1.873889 8 1 0 0.518850 0.891299 -0.359993 9 1 0 0.498582 -0.880194 -0.413857 10 1 0 -1.030345 0.011852 -0.387585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527011 0.000000 3 N 2.460118 1.469304 0.000000 4 H 3.348893 2.051647 1.019283 0.000000 5 H 2.698149 2.046006 1.020189 1.626257 0.000000 6 H 2.155515 1.097264 2.080591 2.367496 2.930538 7 H 2.160026 1.105805 2.167171 2.452004 2.447927 8 H 1.094705 2.166571 2.692765 3.630761 3.044003 9 H 1.097822 2.176757 2.752064 3.683900 2.564089 10 H 1.095886 2.175782 3.416408 4.196738 3.701792 6 7 8 9 10 6 H 0.000000 7 H 1.764692 0.000000 8 H 2.503045 3.073495 0.000000 9 H 3.075829 2.527327 1.772428 0.000000 10 H 2.501877 2.485799 1.781627 1.770326 0.000000 Stoichiometry C2H7N Framework group C1[X(C2H7N)] Deg. of freedom 24 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 -1.248291 -0.238202 -0.027137 2 6 0 0.050178 0.561313 0.053596 3 7 0 1.208478 -0.325645 -0.121054 4 1 0 2.068839 0.219168 -0.077543 5 1 0 1.253294 -0.977508 0.662432 6 1 0 0.074729 1.297995 -0.759229 7 1 0 0.065266 1.136332 0.998017 8 1 0 -1.303959 -0.779764 -0.976869 9 1 0 -1.307872 -0.974691 0.784804 10 1 0 -2.120963 0.419316 0.057011 --------------------------------------------------------------------- Rotational constants (GHZ): 32.5386239 8.8872947 7.8032973 Standard basis: 6-31G(d) (6D, 7F) There are 59 symmetry adapted cartesian basis functions of A symmetry. There are 59 symmetry adapted basis functions of A symmetry. 59 basis functions, 112 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.6861227384 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 59 RedAO= T EigKep= 6.00D-03 NBF= 59 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 59 Initial guess from the checkpoint file: "/scratch/webmo-13362/379112/Gau-13506.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000072 -0.000158 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=2475123. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -135.170042721 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0100 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 -0.000006900 -0.000014598 0.000079508 2 6 0.000366926 0.000056435 0.000089236 3 7 -0.000271375 -0.000183395 -0.000029917 4 1 0.000014652 0.000073115 -0.000079030 5 1 -0.000016802 0.000078339 0.000008770 6 1 -0.000009182 -0.000006567 0.000016585 7 1 -0.000076685 -0.000027393 -0.000026239 8 1 -0.000004118 0.000005042 -0.000046589 9 1 0.000002464 0.000003679 -0.000011626 10 1 0.000001021 0.000015343 -0.000000698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366926 RMS 0.000098178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291618 RMS 0.000055815 Search for a local minimum. Step number 6 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.69D-06 DEPred=-1.19D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 8.4853D-01 6.3976D-02 Trust test= 1.42D+00 RLast= 2.13D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00267 0.00352 0.04431 0.04833 0.05532 Eigenvalues --- 0.05588 0.05663 0.09531 0.13025 0.15658 Eigenvalues --- 0.15970 0.16007 0.16131 0.16998 0.22327 Eigenvalues --- 0.29917 0.31922 0.32047 0.32115 0.32197 Eigenvalues --- 0.32458 0.43906 0.44274 0.47151 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.56406368D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.86971 -0.89857 -0.14311 0.20373 -0.03175 Iteration 1 RMS(Cart)= 0.00200708 RMS(Int)= 0.00000519 Iteration 2 RMS(Cart)= 0.00000489 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88563 -0.00002 0.00006 -0.00020 -0.00014 2.88550 R2 2.06869 0.00002 -0.00006 0.00016 0.00010 2.06879 R3 2.07458 0.00000 -0.00015 0.00015 0.00001 2.07459 R4 2.07092 0.00000 -0.00006 0.00013 0.00007 2.07099 R5 2.77658 -0.00029 -0.00048 -0.00058 -0.00107 2.77552 R6 2.07353 0.00000 -0.00007 0.00007 0.00001 2.07354 R7 2.08967 0.00006 0.00012 0.00014 0.00026 2.08993 R8 1.92617 -0.00008 -0.00018 -0.00009 -0.00026 1.92590 R9 1.92788 -0.00008 -0.00017 -0.00012 -0.00029 1.92759 A1 1.92637 0.00006 0.00050 0.00004 0.00054 1.92691 A2 1.93724 0.00001 0.00040 -0.00036 0.00004 1.93728 A3 1.93792 -0.00001 0.00020 -0.00026 -0.00006 1.93786 A4 1.88284 -0.00003 -0.00039 0.00016 -0.00022 1.88261 A5 1.89963 -0.00003 -0.00061 0.00031 -0.00031 1.89933 A6 1.87811 0.00000 -0.00016 0.00014 -0.00002 1.87809 A7 1.92623 0.00001 0.00025 0.00004 0.00029 1.92652 A8 1.90857 0.00000 0.00013 -0.00022 -0.00009 1.90847 A9 1.90606 -0.00004 -0.00057 0.00007 -0.00050 1.90556 A10 1.87506 -0.00001 0.00001 -0.00004 -0.00003 1.87503 A11 1.98741 0.00004 0.00061 0.00003 0.00064 1.98805 A12 1.85797 -0.00001 -0.00044 0.00010 -0.00035 1.85762 A13 1.91525 0.00003 0.00059 0.00006 0.00065 1.91590 A14 1.90610 0.00004 0.00101 -0.00008 0.00093 1.90703 A15 1.84592 0.00001 0.00059 0.00023 0.00082 1.84674 D1 -0.98918 0.00000 -0.00137 0.00022 -0.00115 -0.99033 D2 1.06987 0.00000 -0.00113 0.00006 -0.00107 1.06880 D3 3.09657 -0.00003 -0.00192 0.00010 -0.00182 3.09476 D4 1.09750 0.00001 -0.00126 0.00021 -0.00105 1.09645 D5 -3.12664 0.00001 -0.00102 0.00006 -0.00097 -3.12761 D6 -1.09994 -0.00002 -0.00182 0.00009 -0.00172 -1.10166 D7 -3.09737 0.00001 -0.00106 -0.00002 -0.00108 -3.09845 D8 -1.03832 0.00001 -0.00082 -0.00018 -0.00100 -1.03932 D9 0.98838 -0.00002 -0.00161 -0.00014 -0.00175 0.98663 D10 3.12892 -0.00003 -0.00513 -0.00115 -0.00628 3.12265 D11 -1.13824 0.00002 -0.00352 -0.00088 -0.00440 -1.14265 D12 1.04941 -0.00004 -0.00543 -0.00088 -0.00631 1.04310 D13 3.06543 0.00001 -0.00383 -0.00061 -0.00444 3.06099 D14 -1.00344 -0.00005 -0.00524 -0.00100 -0.00624 -1.00968 D15 1.01257 0.00001 -0.00364 -0.00073 -0.00436 1.00821 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.007388 0.001800 NO RMS Displacement 0.002007 0.001200 NO Predicted change in Energy=-4.744159D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006225 0.001957 0.001991 2 6 0 -0.000322 -0.035036 1.528470 3 7 0 1.377170 0.011656 2.035946 4 1 0 1.369579 0.004655 3.055038 5 1 0 1.867990 -0.837526 1.755839 6 1 0 -0.523346 0.848493 1.915535 7 1 0 -0.575242 -0.914801 1.872839 8 1 0 0.517741 0.892315 -0.360244 9 1 0 0.499018 -0.879073 -0.414827 10 1 0 -1.030655 0.011693 -0.387233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526939 0.000000 3 N 2.459848 1.468740 0.000000 4 H 3.348723 2.051491 1.019144 0.000000 5 H 2.700629 2.046039 1.020036 1.626530 0.000000 6 H 2.155386 1.097268 2.080086 2.365100 2.930298 7 H 2.159699 1.105943 2.167219 2.454654 2.447252 8 H 1.094757 2.166935 2.693679 3.630112 3.048496 9 H 1.097826 2.176727 2.751516 3.684945 2.566632 10 H 1.095922 2.175704 3.416053 4.196475 3.703521 6 7 8 9 10 6 H 0.000000 7 H 1.764574 0.000000 8 H 2.502988 3.073587 0.000000 9 H 3.075760 2.527593 1.772328 0.000000 10 H 2.502066 2.484696 1.781503 1.770346 0.000000 Stoichiometry C2H7N Framework group C1[X(C2H7N)] Deg. of freedom 24 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 -1.248324 -0.238114 -0.027376 2 6 0 0.050329 0.560910 0.053894 3 7 0 1.208196 -0.325707 -0.120615 4 1 0 2.068553 0.219275 -0.082753 5 1 0 1.255954 -0.975353 0.664338 6 1 0 0.075193 1.297841 -0.758700 7 1 0 0.064578 1.136059 0.998410 8 1 0 -1.305004 -0.778710 -0.977658 9 1 0 -1.307901 -0.975558 0.783702 10 1 0 -2.120778 0.419613 0.057856 --------------------------------------------------------------------- Rotational constants (GHZ): 32.5547614 8.8870465 7.8046449 Standard basis: 6-31G(d) (6D, 7F) There are 59 symmetry adapted cartesian basis functions of A symmetry. There are 59 symmetry adapted basis functions of A symmetry. 59 basis functions, 112 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.6930423455 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 59 RedAO= T EigKep= 6.00D-03 NBF= 59 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 59 Initial guess from the checkpoint file: "/scratch/webmo-13362/379112/Gau-13506.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000042 -0.000055 -0.000017 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=2475123. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -135.170043350 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0100 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 -0.000011882 0.000008952 -0.000049934 2 6 0.000085668 0.000038873 0.000043914 3 7 -0.000076862 -0.000039472 -0.000004013 4 1 0.000010607 0.000004495 -0.000010529 5 1 0.000007353 0.000002068 -0.000001694 6 1 -0.000009274 0.000004677 0.000005343 7 1 -0.000009289 0.000002525 0.000002901 8 1 0.000001144 -0.000015582 0.000009197 9 1 -0.000005417 -0.000003804 -0.000004765 10 1 0.000007952 -0.000002733 0.000009580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085668 RMS 0.000027126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061319 RMS 0.000013491 Search for a local minimum. Step number 7 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -6.29D-07 DEPred=-4.74D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.40D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00269 0.00356 0.03716 0.04847 0.05545 Eigenvalues --- 0.05557 0.05645 0.09570 0.13018 0.15298 Eigenvalues --- 0.15968 0.16112 0.16208 0.17106 0.22276 Eigenvalues --- 0.30103 0.31239 0.32054 0.32166 0.32179 Eigenvalues --- 0.32472 0.40125 0.44087 0.44461 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.57002931D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12013 -0.09501 -0.08904 0.08340 -0.01948 Iteration 1 RMS(Cart)= 0.00011619 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88550 0.00004 0.00000 0.00012 0.00011 2.88561 R2 2.06879 -0.00001 0.00002 -0.00005 -0.00004 2.06875 R3 2.07459 0.00000 0.00000 0.00001 0.00001 2.07460 R4 2.07099 -0.00001 0.00002 -0.00005 -0.00003 2.07096 R5 2.77552 -0.00006 -0.00024 -0.00003 -0.00027 2.77525 R6 2.07354 0.00001 0.00002 0.00002 0.00003 2.07357 R7 2.08993 0.00001 0.00005 0.00000 0.00005 2.08998 R8 1.92590 -0.00001 -0.00005 0.00000 -0.00005 1.92586 R9 1.92759 0.00000 -0.00005 0.00002 -0.00003 1.92756 A1 1.92691 -0.00001 0.00010 -0.00011 -0.00001 1.92690 A2 1.93728 0.00001 -0.00002 0.00006 0.00004 1.93733 A3 1.93786 -0.00001 0.00001 -0.00006 -0.00005 1.93782 A4 1.88261 0.00000 -0.00003 0.00001 -0.00001 1.88260 A5 1.89933 0.00001 -0.00004 0.00010 0.00006 1.89938 A6 1.87809 0.00000 -0.00001 -0.00001 -0.00002 1.87807 A7 1.92652 0.00001 0.00010 -0.00001 0.00010 1.92662 A8 1.90847 0.00000 -0.00005 0.00006 0.00001 1.90849 A9 1.90556 -0.00001 -0.00011 -0.00004 -0.00015 1.90541 A10 1.87503 0.00000 0.00011 0.00002 0.00013 1.87516 A11 1.98805 0.00000 0.00002 0.00001 0.00003 1.98808 A12 1.85762 0.00000 -0.00009 -0.00004 -0.00013 1.85749 A13 1.91590 0.00001 0.00020 0.00002 0.00023 1.91613 A14 1.90703 0.00002 0.00018 0.00007 0.00025 1.90728 A15 1.84674 -0.00001 0.00016 -0.00002 0.00014 1.84689 D1 -0.99033 0.00000 -0.00020 -0.00006 -0.00027 -0.99060 D2 1.06880 0.00001 -0.00004 -0.00001 -0.00005 1.06876 D3 3.09476 0.00000 -0.00023 -0.00004 -0.00027 3.09448 D4 1.09645 0.00000 -0.00019 -0.00008 -0.00027 1.09618 D5 -3.12761 0.00001 -0.00003 -0.00002 -0.00005 -3.12766 D6 -1.10166 0.00000 -0.00022 -0.00005 -0.00027 -1.10193 D7 -3.09845 -0.00001 -0.00022 -0.00008 -0.00030 -3.09875 D8 -1.03932 0.00000 -0.00005 -0.00002 -0.00008 -1.03940 D9 0.98663 0.00000 -0.00025 -0.00006 -0.00030 0.98633 D10 3.12265 0.00000 -0.00002 -0.00007 -0.00010 3.12255 D11 -1.14265 0.00001 0.00038 -0.00004 0.00034 -1.14230 D12 1.04310 -0.00001 -0.00009 -0.00016 -0.00024 1.04285 D13 3.06099 0.00000 0.00032 -0.00013 0.00019 3.06118 D14 -1.00968 -0.00001 -0.00007 -0.00013 -0.00019 -1.00987 D15 1.00821 0.00001 0.00034 -0.00010 0.00025 1.00846 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000292 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-2.201216D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5269 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0948 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0978 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0959 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4687 -DE/DX = -0.0001 ! ! R6 R(2,6) 1.0973 -DE/DX = 0.0 ! ! R7 R(2,7) 1.1059 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0191 -DE/DX = 0.0 ! ! R9 R(3,5) 1.02 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.4038 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.9982 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.0313 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.8659 -DE/DX = 0.0 ! ! A5 A(8,1,10) 108.8234 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6069 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.3815 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.3475 -DE/DX = 0.0 ! ! A9 A(1,2,7) 109.1807 -DE/DX = 0.0 ! ! A10 A(3,2,6) 107.4316 -DE/DX = 0.0 ! ! A11 A(3,2,7) 113.9068 -DE/DX = 0.0 ! ! A12 A(6,2,7) 106.4336 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.7731 -DE/DX = 0.0 ! ! A14 A(2,3,5) 109.265 -DE/DX = 0.0 ! ! A15 A(4,3,5) 105.8105 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -56.7416 -DE/DX = 0.0 ! ! D2 D(8,1,2,6) 61.2379 -DE/DX = 0.0 ! ! D3 D(8,1,2,7) 177.3164 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 62.8217 -DE/DX = 0.0 ! ! D5 D(9,1,2,6) -179.1988 -DE/DX = 0.0 ! ! D6 D(9,1,2,7) -63.1203 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -177.5281 -DE/DX = 0.0 ! ! D8 D(10,1,2,6) -59.5486 -DE/DX = 0.0 ! ! D9 D(10,1,2,7) 56.5299 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 178.9145 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -65.4688 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) 59.765 -DE/DX = 0.0 ! ! D13 D(6,2,3,5) 175.3817 -DE/DX = 0.0 ! ! D14 D(7,2,3,4) -57.8503 -DE/DX = 0.0 ! ! D15 D(7,2,3,5) 57.7664 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006225 0.001957 0.001991 2 6 0 -0.000322 -0.035036 1.528470 3 7 0 1.377170 0.011656 2.035946 4 1 0 1.369579 0.004655 3.055038 5 1 0 1.867990 -0.837526 1.755839 6 1 0 -0.523346 0.848493 1.915535 7 1 0 -0.575242 -0.914801 1.872839 8 1 0 0.517741 0.892315 -0.360244 9 1 0 0.499018 -0.879073 -0.414827 10 1 0 -1.030655 0.011693 -0.387233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526939 0.000000 3 N 2.459848 1.468740 0.000000 4 H 3.348723 2.051491 1.019144 0.000000 5 H 2.700629 2.046039 1.020036 1.626530 0.000000 6 H 2.155386 1.097268 2.080086 2.365100 2.930298 7 H 2.159699 1.105943 2.167219 2.454654 2.447252 8 H 1.094757 2.166935 2.693679 3.630112 3.048496 9 H 1.097826 2.176727 2.751516 3.684945 2.566632 10 H 1.095922 2.175704 3.416053 4.196475 3.703521 6 7 8 9 10 6 H 0.000000 7 H 1.764574 0.000000 8 H 2.502988 3.073587 0.000000 9 H 3.075760 2.527593 1.772328 0.000000 10 H 2.502066 2.484696 1.781503 1.770346 0.000000 Stoichiometry C2H7N Framework group C1[X(C2H7N)] Deg. of freedom 24 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 -1.248324 -0.238114 -0.027376 2 6 0 0.050329 0.560910 0.053894 3 7 0 1.208196 -0.325707 -0.120615 4 1 0 2.068553 0.219275 -0.082753 5 1 0 1.255954 -0.975353 0.664338 6 1 0 0.075193 1.297841 -0.758700 7 1 0 0.064578 1.136059 0.998410 8 1 0 -1.305004 -0.778710 -0.977658 9 1 0 -1.307901 -0.975558 0.783702 10 1 0 -2.120778 0.419613 0.057856 --------------------------------------------------------------------- Rotational constants (GHZ): 32.5547614 8.8870465 7.8046449 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30666 -10.20323 -10.16953 -0.87221 -0.72369 Alpha occ. eigenvalues -- -0.59762 -0.48088 -0.45635 -0.41671 -0.36338 Alpha occ. eigenvalues -- -0.35636 -0.34072 -0.22893 Alpha virt. eigenvalues -- 0.08338 0.13003 0.13934 0.16395 0.17255 Alpha virt. eigenvalues -- 0.18830 0.19831 0.23871 0.25396 0.53197 Alpha virt. eigenvalues -- 0.55279 0.56474 0.58086 0.67209 0.67539 Alpha virt. eigenvalues -- 0.74162 0.81009 0.85417 0.88655 0.88879 Alpha virt. eigenvalues -- 0.89582 0.93674 0.95558 0.97171 0.99038 Alpha virt. eigenvalues -- 1.07301 1.31937 1.47289 1.49105 1.57351 Alpha virt. eigenvalues -- 1.75775 1.86712 1.94523 1.96009 2.06980 Alpha virt. eigenvalues -- 2.15538 2.19588 2.31745 2.33742 2.38115 Alpha virt. eigenvalues -- 2.50357 2.59734 2.72155 3.77172 4.18694 Alpha virt. eigenvalues -- 4.41378 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081028 0.381625 -0.061710 0.006426 -0.004034 -0.031722 2 C 0.381625 4.832840 0.324563 -0.032858 -0.037915 0.383135 3 N -0.061710 0.324563 6.919168 0.306844 0.306487 -0.044071 4 H 0.006426 -0.032858 0.306844 0.466528 -0.033348 -0.003394 5 H -0.004034 -0.037915 0.306487 -0.033348 0.473817 0.006944 6 H -0.031722 0.383135 -0.044071 -0.003394 0.006944 0.604098 7 H -0.051939 0.371735 -0.047646 -0.003252 -0.005608 -0.051310 8 H 0.372113 -0.032406 0.004671 -0.000093 -0.000711 -0.006362 9 H 0.377675 -0.035227 -0.003759 -0.000032 0.005263 0.005304 10 H 0.364117 -0.027769 0.004051 -0.000250 -0.000223 -0.003079 7 8 9 10 1 C -0.051939 0.372113 0.377675 0.364117 2 C 0.371735 -0.032406 -0.035227 -0.027769 3 N -0.047646 0.004671 -0.003759 0.004051 4 H -0.003252 -0.000093 -0.000032 -0.000250 5 H -0.005608 -0.000711 0.005263 -0.000223 6 H -0.051310 -0.006362 0.005304 -0.003079 7 H 0.675099 0.006271 -0.006061 0.001218 8 H 0.006271 0.555757 -0.032680 -0.026309 9 H -0.006061 -0.032680 0.585304 -0.031516 10 H 0.001218 -0.026309 -0.031516 0.580044 Mulliken charges: 1 1 C -0.433579 2 C -0.127723 3 N -0.708597 4 H 0.293428 5 H 0.289329 6 H 0.140457 7 H 0.111493 8 H 0.159748 9 H 0.135730 10 H 0.139715 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001615 2 C 0.124226 3 N -0.125841 Electronic spatial extent (au): = 208.4578 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2558 Y= 0.6330 Z= 1.2196 Tot= 1.3977 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.9714 YY= -20.5628 ZZ= -21.0657 XY= 0.8131 XZ= 1.7555 YZ= -1.6948 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2286 YY= -0.3628 ZZ= -0.8657 XY= 0.8131 XZ= 1.7555 YZ= -1.6948 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.3354 YYY= -0.7829 ZZZ= 0.9019 XYY= 1.1706 XXY= 1.9386 XXZ= 2.0845 XZZ= 0.3059 YZZ= -0.3337 YYZ= 1.1368 XYZ= -2.0325 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -160.0953 YYYY= -61.5063 ZZZZ= -37.1982 XXXY= 0.4893 XXXZ= 2.7307 YYYX= -1.0317 YYYZ= -2.8108 ZZZX= 2.2549 ZZZY= -1.6158 XXYY= -38.6611 XXZZ= -36.6691 YYZZ= -15.2894 XXYZ= -2.6208 YYXZ= 1.6939 ZZXY= 0.5895 N-N= 8.269304234546D+01 E-N=-4.786681696212D+02 KE= 1.338325136569D+02 B after Tr= 0.003102 0.007043 0.000934 Rot= 0.999985 0.001575 0.003084 0.004250 Ang= 0.63 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,2,B5,1,A4,3,D3,0 H,2,B6,1,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 Variables: B1=1.52693889 B2=1.46873996 B3=1.01914376 B4=1.02003585 B5=1.09726773 B6=1.10594298 B7=1.0947567 B8=1.09782596 B9=1.09592207 A1=110.38154343 A2=109.77314019 A3=109.26503677 A4=109.34749187 A5=109.18074277 A6=110.40381401 A7=110.99824729 A8=111.03132619 D1=178.91448761 D2=-65.4688117 D3=117.97946425 D4=-125.9420274 D5=-56.74155927 D6=62.82169567 D7=-177.52810377 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C2H7N1\BESSELMAN\21-May-2019 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C2H7N ethyl amine\\0 ,1\C,-0.0138825145,0.0019014057,0.0048690363\C,-0.0079792144,-0.035091 3743,1.5313483348\N,1.3695128809,0.0115999214,2.0388249526\H,1.3619221 042,0.0045996984,3.0579164045\H,1.860332591,-0.8375814551,1.7587175992 \H,-0.53100297,0.8484376671,1.9184129959\H,-0.5828992726,-0.9148564894 ,1.8757175322\H,0.510084282,0.8922594573,-0.3573650978\H,0.491360649,- 0.8791288448,-0.4119485352\H,-1.0383118831,0.0116372085,-0.3843543788\ \Version=EM64L-G09RevD.01\State=1-A\HF=-135.1700433\RMSD=6.575e-09\RMS F=2.713e-05\Dipole=-0.2063137,-0.454235,0.2312995\Quadrupole=-0.845160 3,-0.3040588,1.1492191,-1.7328491,0.2757507,-0.4180386\PG=C01 [X(C2H7N 1)]\\@ The best way to pay for a lovely moment is to enjoy it. -- Richard Bach Job cpu time: 0 days 0 hours 2 minutes 16.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 18:36:38 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=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/379112/Gau-13506.chk" ----------------- C2H7N ethyl amine ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0062253333,0.0019570522,0.0019905434 C,0,-0.0003220332,-0.0350357278,1.5284698419 N,0,1.3771700622,0.011655568,2.0359464597 H,0,1.3695792854,0.0046553449,3.0550379116 H,0,1.8679897723,-0.8375258086,1.7558391064 H,0,-0.5233457888,0.8484933137,1.915534503 H,0,-0.5752420914,-0.9148008429,1.8728390393 H,0,0.5177414632,0.8923151038,-0.3602435907 H,0,0.4990178303,-0.8790731983,-0.4148270281 H,0,-1.0306547018,0.011692855,-0.3872328717 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5269 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0948 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0978 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0959 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4687 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0973 calculate D2E/DX2 analytically ! ! R7 R(2,7) 1.1059 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0191 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.02 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 110.4038 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 110.9982 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 111.0313 calculate D2E/DX2 analytically ! ! A4 A(8,1,9) 107.8659 calculate D2E/DX2 analytically ! ! A5 A(8,1,10) 108.8234 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 107.6069 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.3815 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 109.3475 calculate D2E/DX2 analytically ! ! A9 A(1,2,7) 109.1807 calculate D2E/DX2 analytically ! ! A10 A(3,2,6) 107.4316 calculate D2E/DX2 analytically ! ! A11 A(3,2,7) 113.9068 calculate D2E/DX2 analytically ! ! A12 A(6,2,7) 106.4336 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 109.7731 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 109.265 calculate D2E/DX2 analytically ! ! A15 A(4,3,5) 105.8105 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) -56.7416 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,6) 61.2379 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,7) 177.3164 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) 62.8217 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,6) -179.1988 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,7) -63.1203 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) -177.5281 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,6) -59.5486 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,7) 56.5299 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 178.9145 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,5) -65.4688 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,4) 59.765 calculate D2E/DX2 analytically ! ! D13 D(6,2,3,5) 175.3817 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,4) -57.8503 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,5) 57.7664 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006225 0.001957 0.001991 2 6 0 -0.000322 -0.035036 1.528470 3 7 0 1.377170 0.011656 2.035946 4 1 0 1.369579 0.004655 3.055038 5 1 0 1.867990 -0.837526 1.755839 6 1 0 -0.523346 0.848493 1.915535 7 1 0 -0.575242 -0.914801 1.872839 8 1 0 0.517741 0.892315 -0.360244 9 1 0 0.499018 -0.879073 -0.414827 10 1 0 -1.030655 0.011693 -0.387233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526939 0.000000 3 N 2.459848 1.468740 0.000000 4 H 3.348723 2.051491 1.019144 0.000000 5 H 2.700629 2.046039 1.020036 1.626530 0.000000 6 H 2.155386 1.097268 2.080086 2.365100 2.930298 7 H 2.159699 1.105943 2.167219 2.454654 2.447252 8 H 1.094757 2.166935 2.693679 3.630112 3.048496 9 H 1.097826 2.176727 2.751516 3.684945 2.566632 10 H 1.095922 2.175704 3.416053 4.196475 3.703521 6 7 8 9 10 6 H 0.000000 7 H 1.764574 0.000000 8 H 2.502988 3.073587 0.000000 9 H 3.075760 2.527593 1.772328 0.000000 10 H 2.502066 2.484696 1.781503 1.770346 0.000000 Stoichiometry C2H7N Framework group C1[X(C2H7N)] Deg. of freedom 24 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 -1.248324 -0.238114 -0.027376 2 6 0 0.050329 0.560910 0.053894 3 7 0 1.208196 -0.325707 -0.120615 4 1 0 2.068553 0.219275 -0.082753 5 1 0 1.255954 -0.975353 0.664338 6 1 0 0.075193 1.297841 -0.758700 7 1 0 0.064578 1.136059 0.998410 8 1 0 -1.305004 -0.778710 -0.977658 9 1 0 -1.307901 -0.975558 0.783702 10 1 0 -2.120778 0.419613 0.057856 --------------------------------------------------------------------- Rotational constants (GHZ): 32.5547614 8.8870465 7.8046449 Standard basis: 6-31G(d) (6D, 7F) There are 59 symmetry adapted cartesian basis functions of A symmetry. There are 59 symmetry adapted basis functions of A symmetry. 59 basis functions, 112 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.6930423455 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 59 RedAO= T EigKep= 6.00D-03 NBF= 59 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 59 Initial guess from the checkpoint file: "/scratch/webmo-13362/379112/Gau-13506.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=2475123. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -135.170043350 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 59 NBasis= 59 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 59 NOA= 13 NOB= 13 NVA= 46 NVB= 46 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2446320. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.81D-15 3.03D-09 XBig12= 1.70D+01 1.59D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.81D-15 3.03D-09 XBig12= 4.61D-01 1.58D-01. 30 vectors produced by pass 2 Test12= 1.81D-15 3.03D-09 XBig12= 2.15D-03 8.46D-03. 30 vectors produced by pass 3 Test12= 1.81D-15 3.03D-09 XBig12= 2.46D-06 2.67D-04. 29 vectors produced by pass 4 Test12= 1.81D-15 3.03D-09 XBig12= 1.76D-09 7.34D-06. 5 vectors produced by pass 5 Test12= 1.81D-15 3.03D-09 XBig12= 6.63D-13 1.84D-07. 1 vectors produced by pass 6 Test12= 1.81D-15 3.03D-09 XBig12= 2.59D-16 4.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 155 with 33 vectors. Isotropic polarizability for W= 0.000000 29.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30666 -10.20323 -10.16953 -0.87221 -0.72369 Alpha occ. eigenvalues -- -0.59762 -0.48088 -0.45635 -0.41671 -0.36338 Alpha occ. eigenvalues -- -0.35636 -0.34072 -0.22893 Alpha virt. eigenvalues -- 0.08338 0.13003 0.13934 0.16395 0.17255 Alpha virt. eigenvalues -- 0.18830 0.19831 0.23871 0.25396 0.53197 Alpha virt. eigenvalues -- 0.55279 0.56474 0.58086 0.67209 0.67539 Alpha virt. eigenvalues -- 0.74162 0.81009 0.85417 0.88655 0.88879 Alpha virt. eigenvalues -- 0.89582 0.93674 0.95558 0.97171 0.99038 Alpha virt. eigenvalues -- 1.07301 1.31937 1.47289 1.49105 1.57351 Alpha virt. eigenvalues -- 1.75775 1.86712 1.94523 1.96009 2.06980 Alpha virt. eigenvalues -- 2.15538 2.19588 2.31745 2.33742 2.38115 Alpha virt. eigenvalues -- 2.50357 2.59734 2.72155 3.77172 4.18694 Alpha virt. eigenvalues -- 4.41378 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081028 0.381625 -0.061710 0.006426 -0.004034 -0.031722 2 C 0.381625 4.832840 0.324563 -0.032858 -0.037915 0.383135 3 N -0.061710 0.324563 6.919168 0.306844 0.306487 -0.044071 4 H 0.006426 -0.032858 0.306844 0.466528 -0.033348 -0.003394 5 H -0.004034 -0.037915 0.306487 -0.033348 0.473817 0.006944 6 H -0.031722 0.383135 -0.044071 -0.003394 0.006944 0.604098 7 H -0.051939 0.371735 -0.047646 -0.003252 -0.005608 -0.051310 8 H 0.372113 -0.032406 0.004671 -0.000093 -0.000711 -0.006362 9 H 0.377675 -0.035227 -0.003759 -0.000032 0.005263 0.005304 10 H 0.364117 -0.027769 0.004051 -0.000250 -0.000223 -0.003079 7 8 9 10 1 C -0.051939 0.372113 0.377675 0.364117 2 C 0.371735 -0.032406 -0.035227 -0.027769 3 N -0.047646 0.004671 -0.003759 0.004051 4 H -0.003252 -0.000093 -0.000032 -0.000250 5 H -0.005608 -0.000711 0.005263 -0.000223 6 H -0.051310 -0.006362 0.005304 -0.003079 7 H 0.675099 0.006271 -0.006061 0.001218 8 H 0.006271 0.555757 -0.032680 -0.026309 9 H -0.006061 -0.032680 0.585304 -0.031516 10 H 0.001218 -0.026309 -0.031516 0.580044 Mulliken charges: 1 1 C -0.433579 2 C -0.127723 3 N -0.708597 4 H 0.293428 5 H 0.289329 6 H 0.140457 7 H 0.111493 8 H 0.159748 9 H 0.135730 10 H 0.139715 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001615 2 C 0.124226 3 N -0.125841 APT charges: 1 1 C 0.066140 2 C 0.417107 3 N -0.432964 4 H 0.111119 5 H 0.111944 6 H -0.061817 7 H -0.133412 8 H -0.014236 9 H -0.035759 10 H -0.028122 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011977 2 C 0.221878 3 N -0.209901 Electronic spatial extent (au): = 208.4578 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2558 Y= 0.6330 Z= 1.2196 Tot= 1.3977 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.9714 YY= -20.5628 ZZ= -21.0657 XY= 0.8131 XZ= 1.7555 YZ= -1.6948 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2286 YY= -0.3628 ZZ= -0.8657 XY= 0.8131 XZ= 1.7555 YZ= -1.6948 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.3354 YYY= -0.7829 ZZZ= 0.9019 XYY= 1.1706 XXY= 1.9386 XXZ= 2.0845 XZZ= 0.3059 YZZ= -0.3337 YYZ= 1.1368 XYZ= -2.0325 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -160.0953 YYYY= -61.5063 ZZZZ= -37.1982 XXXY= 0.4893 XXXZ= 2.7307 YYYX= -1.0317 YYYZ= -2.8108 ZZZX= 2.2549 ZZZY= -1.6158 XXYY= -38.6611 XXZZ= -36.6691 YYZZ= -15.2894 XXYZ= -2.6208 YYXZ= 1.6939 ZZXY= 0.5895 N-N= 8.269304234546D+01 E-N=-4.786681692310D+02 KE= 1.338325135185D+02 Exact polarizability: 33.159 -0.391 29.378 -0.158 -1.186 26.818 Approx polarizability: 39.068 -1.069 38.435 -0.779 -1.852 35.941 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 --- -30.4365 -16.2976 -0.0010 0.0007 0.0007 4.0053 Low frequencies --- 247.1274 284.4095 414.1629 Diagonal vibrational polarizability: 10.1399860 10.6661825 6.8631689 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 247.1264 284.3977 414.1626 Red. masses -- 1.0706 1.1234 2.3254 Frc consts -- 0.0385 0.0535 0.2350 IR Inten -- 22.9723 25.8169 11.3391 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.03 -0.02 0.03 0.18 -0.05 -0.02 2 6 0.00 -0.01 -0.02 0.00 0.04 -0.08 0.01 0.17 0.05 3 7 0.00 -0.03 0.05 -0.01 0.01 0.02 -0.21 -0.07 0.00 4 1 -0.02 0.04 -0.40 0.03 -0.09 0.55 -0.04 -0.32 -0.36 5 1 0.24 0.30 0.31 -0.38 -0.27 -0.19 -0.20 0.08 0.12 6 1 0.03 -0.05 -0.05 -0.02 -0.03 -0.14 0.04 0.17 0.05 7 1 -0.01 0.04 -0.05 -0.01 0.11 -0.12 0.05 0.13 0.07 8 1 -0.24 0.34 -0.20 -0.18 0.18 -0.07 0.50 -0.09 -0.01 9 1 0.18 -0.28 -0.27 0.29 -0.20 -0.12 0.37 -0.07 -0.03 10 1 0.00 -0.02 0.42 0.01 -0.10 0.40 -0.07 -0.36 -0.12 4 5 6 A A A Frequencies -- 814.3293 881.6341 914.4580 Red. masses -- 1.0855 1.5735 1.7201 Frc consts -- 0.4241 0.7206 0.8475 IR Inten -- 19.2875 99.3795 30.0653 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.04 0.08 -0.01 -0.04 0.18 0.04 0.02 2 6 -0.01 0.01 -0.07 0.04 -0.08 -0.02 -0.05 -0.13 -0.02 3 7 0.01 -0.03 0.00 -0.10 0.11 0.09 -0.09 0.00 -0.04 4 1 -0.03 0.05 0.10 0.09 -0.20 -0.44 -0.31 0.35 0.33 5 1 -0.07 0.19 0.19 0.05 -0.38 -0.37 -0.11 0.35 0.27 6 1 0.20 0.38 0.28 0.11 -0.05 0.01 -0.23 -0.09 0.01 7 1 -0.14 -0.43 0.21 -0.30 -0.07 0.00 0.02 -0.15 0.00 8 1 -0.28 -0.27 0.14 -0.31 -0.11 0.04 0.08 0.17 -0.04 9 1 0.33 0.23 0.19 0.04 0.16 0.12 -0.10 0.03 -0.01 10 1 -0.03 -0.05 0.16 0.30 0.26 0.13 0.40 0.34 -0.02 7 8 9 A A A Frequencies -- 1016.6136 1107.8370 1167.9557 Red. masses -- 1.3218 2.3124 1.6042 Frc consts -- 0.8049 1.6721 1.2893 IR Inten -- 1.1734 8.8229 16.8865 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.02 -0.10 -0.03 0.01 -0.01 0.09 0.09 2 6 -0.08 -0.07 0.02 0.24 -0.09 -0.03 -0.04 -0.09 -0.14 3 7 0.00 -0.03 0.01 -0.15 0.11 0.01 0.03 0.05 0.07 4 1 -0.24 0.34 0.04 -0.28 0.30 0.13 0.18 -0.22 -0.22 5 1 0.38 -0.26 -0.20 -0.08 0.14 0.03 -0.16 -0.08 -0.06 6 1 0.25 -0.20 -0.09 0.47 -0.04 0.01 -0.31 0.22 0.14 7 1 -0.10 0.07 -0.07 0.56 -0.10 -0.02 0.13 -0.45 0.07 8 1 0.23 -0.04 0.06 0.06 -0.07 0.02 0.47 0.21 -0.01 9 1 0.46 0.12 0.02 -0.02 -0.13 -0.07 0.05 -0.16 -0.13 10 1 -0.24 -0.25 0.05 -0.24 -0.21 -0.05 -0.19 -0.13 -0.17 10 11 12 A A A Frequencies -- 1281.5675 1346.7967 1423.4330 Red. masses -- 1.4057 1.1728 1.2413 Frc consts -- 1.3603 1.2534 1.4818 IR Inten -- 0.7412 6.8274 2.2622 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.10 -0.02 0.03 0.05 0.08 0.07 0.01 2 6 -0.03 0.09 -0.10 0.04 -0.06 0.02 0.09 0.02 -0.01 3 7 -0.01 -0.05 0.02 0.01 0.03 -0.06 -0.02 -0.03 0.01 4 1 -0.20 0.25 0.02 0.15 -0.19 0.04 -0.13 0.15 0.02 5 1 0.30 -0.21 -0.14 -0.25 0.24 0.14 0.11 -0.07 -0.04 6 1 0.54 0.27 0.08 0.39 -0.15 -0.04 -0.40 0.05 0.00 7 1 -0.19 -0.10 0.03 -0.73 0.07 -0.02 -0.31 -0.04 0.03 8 1 0.07 0.25 -0.09 0.18 0.05 0.03 -0.41 -0.15 0.15 9 1 -0.34 -0.20 -0.06 -0.01 -0.11 -0.08 -0.35 -0.14 -0.19 10 1 0.14 0.12 -0.17 -0.09 -0.05 -0.04 -0.30 -0.40 -0.11 13 14 15 A A A Frequencies -- 1453.0824 1520.0836 1528.5339 Red. masses -- 1.4187 1.0425 1.0408 Frc consts -- 1.7649 1.4192 1.4328 IR Inten -- 19.2031 4.6076 2.8386 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.04 0.00 0.00 0.02 -0.05 0.02 -0.04 -0.01 2 6 -0.14 -0.04 0.02 0.00 0.00 -0.02 0.02 0.02 0.00 3 7 0.03 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 4 1 0.17 -0.19 -0.07 -0.03 0.05 -0.01 0.00 0.01 -0.01 5 1 -0.20 0.09 0.04 -0.01 -0.02 -0.01 -0.02 0.01 0.00 6 1 0.52 -0.07 0.01 0.01 0.08 0.05 -0.03 -0.23 -0.21 7 1 0.43 0.03 -0.05 -0.03 0.03 -0.03 -0.06 -0.27 0.16 8 1 -0.35 -0.06 0.08 0.44 -0.25 0.09 0.01 0.47 -0.29 9 1 -0.35 -0.02 -0.08 -0.47 0.07 -0.01 -0.16 0.44 0.40 10 1 -0.16 -0.30 -0.02 0.02 -0.06 0.70 -0.17 -0.28 0.09 16 17 18 A A A Frequencies -- 1550.2485 1697.0498 2948.6866 Red. masses -- 1.0905 1.0890 1.0747 Frc consts -- 1.5442 1.8478 5.5055 IR Inten -- 0.6288 25.9866 102.1983 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.08 -0.01 0.00 -0.01 -0.02 0.00 0.05 0.06 3 7 0.00 -0.01 0.00 -0.07 0.03 -0.02 0.00 0.00 0.00 4 1 -0.02 0.03 -0.02 0.27 -0.47 0.43 0.01 0.01 -0.01 5 1 -0.04 0.00 0.01 0.69 0.12 0.05 -0.01 -0.01 0.00 6 1 -0.06 0.44 0.44 -0.03 0.04 0.03 0.00 -0.06 0.10 7 1 -0.05 0.52 -0.34 0.03 -0.01 -0.03 -0.03 -0.49 -0.86 8 1 -0.03 0.26 -0.15 0.01 0.01 0.00 0.00 0.02 0.03 9 1 -0.02 0.21 0.20 -0.04 0.02 0.00 0.00 -0.02 0.02 10 1 -0.09 -0.14 -0.03 -0.02 -0.03 0.03 -0.03 0.03 0.00 19 20 21 A A A Frequencies -- 3044.0066 3063.6630 3108.1567 Red. masses -- 1.0397 1.0856 1.0993 Frc consts -- 5.6758 6.0034 6.2571 IR Inten -- 18.9143 31.2853 51.5894 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.02 -0.01 0.01 -0.01 0.04 -0.06 0.05 2 6 0.00 -0.01 0.01 0.00 -0.05 0.07 0.00 -0.01 0.02 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 6 1 0.00 0.10 -0.11 0.02 0.63 -0.71 0.01 0.15 -0.17 7 1 0.00 0.01 0.01 -0.01 -0.06 -0.06 0.00 -0.02 -0.02 8 1 -0.01 -0.20 -0.38 0.00 0.09 0.16 -0.01 -0.16 -0.24 9 1 -0.03 -0.50 0.55 0.00 -0.03 0.03 0.04 0.42 -0.47 10 1 -0.38 0.30 0.03 0.16 -0.13 -0.02 -0.53 0.40 0.06 22 23 24 A A A Frequencies -- 3131.6464 3453.8111 3539.0826 Red. masses -- 1.1029 1.0500 1.0919 Frc consts -- 6.3725 7.3794 8.0575 IR Inten -- 32.8574 3.2256 1.4028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 -0.04 0.01 -0.04 -0.04 -0.06 0.03 4 1 0.00 0.00 0.00 0.54 0.35 -0.02 0.64 0.40 0.02 5 1 0.00 0.00 0.00 0.01 -0.51 0.56 -0.03 0.41 -0.50 6 1 0.00 0.03 -0.04 0.00 -0.01 0.01 0.00 0.01 -0.01 7 1 0.00 -0.03 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 8 1 -0.04 -0.41 -0.73 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.11 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.41 -0.31 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 45.05785 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 55.437089 203.075476 231.239373 X 0.999689 0.020136 0.014735 Y -0.019215 0.998001 -0.060208 Z -0.015918 0.059906 0.998077 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.56238 0.42651 0.37456 Rotational constants (GHZ): 32.55476 8.88705 7.80464 Zero-point vibrational energy 244865.8 (Joules/Mol) 58.52433 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 355.56 409.18 595.89 1171.64 1268.47 (Kelvin) 1315.70 1462.68 1593.93 1680.43 1843.89 1937.74 2048.00 2090.66 2187.06 2199.22 2230.46 2441.67 4242.50 4379.64 4407.92 4471.94 4505.74 4969.26 5091.94 Zero-point correction= 0.093264 (Hartree/Particle) Thermal correction to Energy= 0.097634 Thermal correction to Enthalpy= 0.098578 Thermal correction to Gibbs Free Energy= 0.067797 Sum of electronic and zero-point Energies= -135.076779 Sum of electronic and thermal Energies= -135.072410 Sum of electronic and thermal Enthalpies= -135.071466 Sum of electronic and thermal Free Energies= -135.102247 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.266 14.072 64.784 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.342 Rotational 0.889 2.981 22.481 Vibrational 59.489 8.111 4.962 Vibration 1 0.661 1.768 1.751 Vibration 2 0.683 1.703 1.507 Vibration 3 0.778 1.439 0.912 Q Log10(Q) Ln(Q) Total Bot 0.654173D-31 -31.184308 -71.804522 Total V=0 0.517930D+12 11.714271 26.973106 Vib (Bot) 0.301283D-42 -42.521025 -97.908278 Vib (Bot) 1 0.790835D+00 -0.101914 -0.234666 Vib (Bot) 2 0.674453D+00 -0.171048 -0.393853 Vib (Bot) 3 0.425846D+00 -0.370747 -0.853677 Vib (V=0) 0.238536D+01 0.377554 0.869350 Vib (V=0) 1 0.143564D+01 0.157045 0.361610 Vib (V=0) 2 0.133958D+01 0.126967 0.292353 Vib (V=0) 3 0.115677D+01 0.063247 0.145630 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.118881D+08 7.075111 16.291045 Rotational 0.182644D+05 4.261606 9.812711 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011868 0.000008963 -0.000049924 2 6 0.000085676 0.000038891 0.000043917 3 7 -0.000076868 -0.000039470 -0.000004002 4 1 0.000010609 0.000004495 -0.000010541 5 1 0.000007353 0.000002065 -0.000001695 6 1 -0.000009273 0.000004669 0.000005339 7 1 -0.000009294 0.000002518 0.000002902 8 1 0.000001141 -0.000015587 0.000009197 9 1 -0.000005416 -0.000003810 -0.000004768 10 1 0.000007940 -0.000002734 0.000009575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085676 RMS 0.000027128 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061325 RMS 0.000013491 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 --- 0.00254 0.00309 0.03445 0.04536 0.04666 Eigenvalues --- 0.04803 0.05139 0.08417 0.11523 0.12696 Eigenvalues --- 0.13615 0.15425 0.16370 0.17375 0.24074 Eigenvalues --- 0.29927 0.30611 0.32922 0.33464 0.34057 Eigenvalues --- 0.34722 0.36452 0.43557 0.44044 Angle between quadratic step and forces= 53.28 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010942 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88550 0.00004 0.00000 0.00015 0.00015 2.88565 R2 2.06879 -0.00001 0.00000 -0.00004 -0.00004 2.06875 R3 2.07459 0.00000 0.00000 0.00001 0.00001 2.07460 R4 2.07099 -0.00001 0.00000 -0.00004 -0.00004 2.07095 R5 2.77552 -0.00006 0.00000 -0.00031 -0.00031 2.77520 R6 2.07354 0.00001 0.00000 0.00003 0.00003 2.07357 R7 2.08993 0.00001 0.00000 0.00005 0.00005 2.08998 R8 1.92590 -0.00001 0.00000 -0.00005 -0.00005 1.92586 R9 1.92759 0.00000 0.00000 -0.00003 -0.00003 1.92756 A1 1.92691 -0.00001 0.00000 -0.00003 -0.00003 1.92688 A2 1.93728 0.00001 0.00000 0.00001 0.00001 1.93730 A3 1.93786 -0.00001 0.00000 -0.00007 -0.00007 1.93779 A4 1.88261 0.00000 0.00000 0.00000 0.00000 1.88262 A5 1.89933 0.00001 0.00000 0.00011 0.00011 1.89943 A6 1.87809 0.00000 0.00000 -0.00001 -0.00001 1.87808 A7 1.92652 0.00001 0.00000 0.00009 0.00009 1.92661 A8 1.90847 0.00000 0.00000 -0.00001 -0.00001 1.90847 A9 1.90556 -0.00001 0.00000 -0.00014 -0.00014 1.90543 A10 1.87503 0.00000 0.00000 0.00014 0.00014 1.87517 A11 1.98805 0.00000 0.00000 0.00004 0.00004 1.98809 A12 1.85762 0.00000 0.00000 -0.00013 -0.00013 1.85749 A13 1.91590 0.00001 0.00000 0.00024 0.00024 1.91614 A14 1.90703 0.00002 0.00000 0.00024 0.00024 1.90728 A15 1.84674 -0.00001 0.00000 0.00015 0.00015 1.84689 D1 -0.99033 0.00000 0.00000 -0.00020 -0.00020 -0.99053 D2 1.06880 0.00001 0.00000 0.00001 0.00001 1.06882 D3 3.09476 0.00000 0.00000 -0.00022 -0.00022 3.09454 D4 1.09645 0.00000 0.00000 -0.00021 -0.00021 1.09623 D5 -3.12761 0.00001 0.00000 0.00000 0.00000 -3.12761 D6 -1.10166 0.00000 0.00000 -0.00023 -0.00023 -1.10189 D7 -3.09845 -0.00001 0.00000 -0.00027 -0.00027 -3.09872 D8 -1.03932 0.00000 0.00000 -0.00005 -0.00005 -1.03937 D9 0.98663 0.00000 0.00000 -0.00028 -0.00028 0.98635 D10 3.12265 0.00000 0.00000 -0.00006 -0.00006 3.12259 D11 -1.14265 0.00001 0.00000 0.00039 0.00039 -1.14225 D12 1.04310 -0.00001 0.00000 -0.00018 -0.00018 1.04291 D13 3.06099 0.00000 0.00000 0.00027 0.00027 3.06126 D14 -1.00968 -0.00001 0.00000 -0.00014 -0.00014 -1.00982 D15 1.00821 0.00001 0.00000 0.00031 0.00031 1.00852 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000255 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-2.612218D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5269 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0948 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0978 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0959 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4687 -DE/DX = -0.0001 ! ! R6 R(2,6) 1.0973 -DE/DX = 0.0 ! ! R7 R(2,7) 1.1059 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0191 -DE/DX = 0.0 ! ! R9 R(3,5) 1.02 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.4038 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.9982 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.0313 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.8659 -DE/DX = 0.0 ! ! A5 A(8,1,10) 108.8234 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6069 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.3815 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.3475 -DE/DX = 0.0 ! ! A9 A(1,2,7) 109.1807 -DE/DX = 0.0 ! ! A10 A(3,2,6) 107.4316 -DE/DX = 0.0 ! ! A11 A(3,2,7) 113.9068 -DE/DX = 0.0 ! ! A12 A(6,2,7) 106.4336 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.7731 -DE/DX = 0.0 ! ! A14 A(2,3,5) 109.265 -DE/DX = 0.0 ! ! A15 A(4,3,5) 105.8105 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -56.7416 -DE/DX = 0.0 ! ! D2 D(8,1,2,6) 61.2379 -DE/DX = 0.0 ! ! D3 D(8,1,2,7) 177.3164 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 62.8217 -DE/DX = 0.0 ! ! D5 D(9,1,2,6) -179.1988 -DE/DX = 0.0 ! ! D6 D(9,1,2,7) -63.1203 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -177.5281 -DE/DX = 0.0 ! ! D8 D(10,1,2,6) -59.5486 -DE/DX = 0.0 ! ! D9 D(10,1,2,7) 56.5299 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 178.9145 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -65.4688 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) 59.765 -DE/DX = 0.0 ! ! D13 D(6,2,3,5) 175.3817 -DE/DX = 0.0 ! ! D14 D(7,2,3,4) -57.8503 -DE/DX = 0.0 ! ! 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A. LINCOLN Job cpu time: 0 days 0 hours 1 minutes 12.6 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 18:36:44 2019.