Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2172. 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: EM64W-G09RevD.01 13-Apr-2013 21-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\kk2311\Desktop\OH\REAL opt\KK_OH_OPT3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conve r=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- KK_OH_opt3 ---------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.40109 -1.50913 -0.11909 H 0.45636 -1.90346 0.42419 H -1.32368 -1.89755 0.31237 H -0.34511 -1.78143 -1.17433 C -1.57093 0.5706 -0.74204 C 0.90507 0.56639 -0.61079 H -1.53624 1.65839 -0.67063 H -1.52197 0.26197 -1.78711 H -2.49275 0.20204 -0.2916 H 0.87352 0.31613 -1.67547 H 0.82894 1.6478 -0.4726 C -0.46519 0.38048 1.45867 H -0.52426 1.46715 1.52885 H -1.3525 -0.0711 1.90248 H 0.43711 0.02318 1.95215 N -0.4001 -0.00968 0.0022 O 2.00465 0.08675 0.05835 H 2.45677 -0.59943 -0.45096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.089 estimate D2E/DX2 ! ! R2 R(1,3) 1.09 estimate D2E/DX2 ! ! R3 R(1,4) 1.0912 estimate D2E/DX2 ! ! R4 R(1,16) 1.5043 estimate D2E/DX2 ! ! R5 R(5,7) 1.0907 estimate D2E/DX2 ! ! R6 R(5,8) 1.0908 estimate D2E/DX2 ! ! R7 R(5,9) 1.0902 estimate D2E/DX2 ! ! R8 R(5,16) 1.5038 estimate D2E/DX2 ! ! R9 R(6,10) 1.0942 estimate D2E/DX2 ! ! R10 R(6,11) 1.0929 estimate D2E/DX2 ! ! R11 R(6,16) 1.5528 estimate D2E/DX2 ! ! R12 R(6,17) 1.3736 estimate D2E/DX2 ! ! R13 R(12,13) 1.0905 estimate D2E/DX2 ! ! R14 R(12,14) 1.0901 estimate D2E/DX2 ! ! R15 R(12,15) 1.0887 estimate D2E/DX2 ! ! R16 R(12,16) 1.5092 estimate D2E/DX2 ! ! R17 R(17,18) 0.9668 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.8722 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.5898 estimate D2E/DX2 ! ! A3 A(2,1,16) 108.675 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.7097 estimate D2E/DX2 ! ! A5 A(3,1,16) 108.8942 estimate D2E/DX2 ! ! A6 A(4,1,16) 109.0658 estimate D2E/DX2 ! ! A7 A(7,5,8) 110.0894 estimate D2E/DX2 ! ! A8 A(7,5,9) 109.6952 estimate D2E/DX2 ! ! A9 A(7,5,16) 109.1282 estimate D2E/DX2 ! ! A10 A(8,5,9) 109.765 estimate D2E/DX2 ! ! A11 A(8,5,16) 109.2709 estimate D2E/DX2 ! ! A12 A(9,5,16) 108.8689 estimate D2E/DX2 ! ! A13 A(10,6,11) 110.3258 estimate D2E/DX2 ! ! A14 A(10,6,16) 105.9644 estimate D2E/DX2 ! ! A15 A(10,6,17) 114.6593 estimate D2E/DX2 ! ! A16 A(11,6,16) 104.9895 estimate D2E/DX2 ! ! A17 A(11,6,17) 109.8581 estimate D2E/DX2 ! ! A18 A(16,6,17) 110.5485 estimate D2E/DX2 ! ! A19 A(13,12,14) 110.0299 estimate D2E/DX2 ! ! A20 A(13,12,15) 110.0443 estimate D2E/DX2 ! ! A21 A(13,12,16) 108.7859 estimate D2E/DX2 ! ! A22 A(14,12,15) 110.7399 estimate D2E/DX2 ! ! A23 A(14,12,16) 108.7187 estimate D2E/DX2 ! ! A24 A(15,12,16) 108.4716 estimate D2E/DX2 ! ! A25 A(1,16,5) 110.133 estimate D2E/DX2 ! ! A26 A(1,16,6) 109.7864 estimate D2E/DX2 ! ! A27 A(1,16,12) 109.5997 estimate D2E/DX2 ! ! A28 A(5,16,6) 108.4153 estimate D2E/DX2 ! ! A29 A(5,16,12) 110.1372 estimate D2E/DX2 ! ! A30 A(6,16,12) 108.7424 estimate D2E/DX2 ! ! A31 A(6,17,18) 111.4425 estimate D2E/DX2 ! ! D1 D(2,1,16,5) 179.8063 estimate D2E/DX2 ! ! D2 D(2,1,16,6) 60.5014 estimate D2E/DX2 ! ! D3 D(2,1,16,12) -58.8772 estimate D2E/DX2 ! ! D4 D(3,1,16,5) -60.5283 estimate D2E/DX2 ! ! D5 D(3,1,16,6) -179.8333 estimate D2E/DX2 ! ! D6 D(3,1,16,12) 60.7882 estimate D2E/DX2 ! ! D7 D(4,1,16,5) 59.1704 estimate D2E/DX2 ! ! D8 D(4,1,16,6) -60.1345 estimate D2E/DX2 ! ! D9 D(4,1,16,12) -179.5131 estimate D2E/DX2 ! ! D10 D(7,5,16,1) -178.1826 estimate D2E/DX2 ! ! D11 D(7,5,16,6) -58.0459 estimate D2E/DX2 ! ! D12 D(7,5,16,12) 60.8222 estimate D2E/DX2 ! ! D13 D(8,5,16,1) -57.7583 estimate D2E/DX2 ! ! D14 D(8,5,16,6) 62.3785 estimate D2E/DX2 ! ! D15 D(8,5,16,12) -178.7535 estimate D2E/DX2 ! ! D16 D(9,5,16,1) 62.1143 estimate D2E/DX2 ! ! D17 D(9,5,16,6) -177.749 estimate D2E/DX2 ! ! D18 D(9,5,16,12) -58.881 estimate D2E/DX2 ! ! D19 D(10,6,16,1) 63.7902 estimate D2E/DX2 ! ! D20 D(10,6,16,5) -56.5624 estimate D2E/DX2 ! ! D21 D(10,6,16,12) -176.3074 estimate D2E/DX2 ! ! D22 D(11,6,16,1) -179.4266 estimate D2E/DX2 ! ! D23 D(11,6,16,5) 60.2208 estimate D2E/DX2 ! ! D24 D(11,6,16,12) -59.5242 estimate D2E/DX2 ! ! D25 D(17,6,16,1) -61.0074 estimate D2E/DX2 ! ! D26 D(17,6,16,5) 178.64 estimate D2E/DX2 ! ! D27 D(17,6,16,12) 58.895 estimate D2E/DX2 ! ! D28 D(10,6,17,18) -15.7856 estimate D2E/DX2 ! ! D29 D(11,6,17,18) -140.6884 estimate D2E/DX2 ! ! D30 D(16,6,17,18) 103.9034 estimate D2E/DX2 ! ! D31 D(13,12,16,1) -176.6385 estimate D2E/DX2 ! ! D32 D(13,12,16,5) -55.3246 estimate D2E/DX2 ! ! D33 D(13,12,16,6) 63.3432 estimate D2E/DX2 ! ! D34 D(14,12,16,1) -56.8205 estimate D2E/DX2 ! ! D35 D(14,12,16,5) 64.4935 estimate D2E/DX2 ! ! D36 D(14,12,16,6) -176.8388 estimate D2E/DX2 ! ! D37 D(15,12,16,1) 63.6704 estimate D2E/DX2 ! ! D38 D(15,12,16,5) -175.0156 estimate D2E/DX2 ! ! D39 D(15,12,16,6) -56.3479 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 97 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.401085 -1.509126 -0.119089 2 1 0 0.456357 -1.903461 0.424187 3 1 0 -1.323678 -1.897551 0.312369 4 1 0 -0.345106 -1.781431 -1.174325 5 6 0 -1.570926 0.570597 -0.742039 6 6 0 0.905072 0.566394 -0.610788 7 1 0 -1.536240 1.658392 -0.670631 8 1 0 -1.521968 0.261973 -1.787108 9 1 0 -2.492748 0.202036 -0.291595 10 1 0 0.873519 0.316132 -1.675472 11 1 0 0.828943 1.647802 -0.472604 12 6 0 -0.465187 0.380479 1.458671 13 1 0 -0.524259 1.467154 1.528846 14 1 0 -1.352504 -0.071098 1.902476 15 1 0 0.437114 0.023175 1.952151 16 7 0 -0.400096 -0.009676 0.002195 17 8 0 2.004653 0.086746 0.058346 18 1 0 2.456768 -0.599425 -0.450956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088970 0.000000 3 H 1.090049 1.783553 0.000000 4 H 1.091241 1.792338 1.783633 0.000000 5 C 2.466139 3.404544 2.695304 2.687293 0.000000 6 C 2.501119 2.715272 3.448271 2.718971 2.479478 7 H 3.409684 4.225620 3.695430 3.674900 1.090688 8 H 2.678704 3.673241 3.018388 2.436392 1.090786 9 H 2.707931 3.693600 2.477854 3.053804 1.090180 10 H 2.716341 3.083697 3.698591 2.477088 2.628947 11 H 3.406484 3.681647 4.221314 3.691943 2.644303 12 C 2.462528 2.671289 2.690806 3.408950 2.470208 13 H 3.404277 3.680071 3.666078 4.229957 2.656359 14 H 2.657037 2.968985 2.421818 3.661529 2.730007 15 H 2.709347 2.459059 3.078711 3.693687 3.404490 16 N 1.504347 2.120851 2.124449 2.127519 1.503810 17 O 2.892381 2.547937 3.883265 3.245140 3.695875 18 H 3.017452 2.543232 4.069345 3.125844 4.204284 6 7 8 9 10 6 C 0.000000 7 H 2.675079 0.000000 8 H 2.714208 1.787935 0.000000 9 H 3.432174 1.783129 1.783975 0.000000 10 H 1.094157 2.935695 2.398698 3.641413 0.000000 11 H 1.092856 2.373482 3.029063 3.627208 1.795055 12 C 2.488942 2.704467 3.415540 2.684451 3.408684 13 H 2.726241 2.428657 3.666529 2.964705 3.680528 14 H 3.437956 3.105765 3.708461 2.487711 4.231647 15 H 2.661339 3.667021 4.228130 3.694655 3.665504 16 N 1.552762 2.127432 2.129318 2.123753 2.131387 17 O 1.373638 3.942005 3.984151 4.512468 2.082836 18 H 1.947419 4.592397 4.284583 5.016517 2.200991 11 12 13 14 15 11 H 0.000000 12 C 2.647773 0.000000 13 H 2.422724 1.090540 0.000000 14 H 3.654358 1.090053 1.786563 0.000000 15 H 2.944890 1.088731 1.785637 1.792788 0.000000 16 N 2.117358 1.509232 2.127700 2.126481 2.122340 17 O 2.025117 2.854347 3.234701 3.833567 2.459211 18 H 2.774944 3.625563 4.132419 4.508694 3.200243 16 17 18 16 N 0.000000 17 O 2.407336 0.000000 18 H 2.952088 0.966761 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 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 0.401085 1.509126 -0.119089 2 1 0 -0.456357 1.903461 0.424187 3 1 0 1.323678 1.897551 0.312369 4 1 0 0.345106 1.781431 -1.174325 5 6 0 1.570926 -0.570597 -0.742039 6 6 0 -0.905072 -0.566394 -0.610788 7 1 0 1.536240 -1.658392 -0.670631 8 1 0 1.521968 -0.261973 -1.787108 9 1 0 2.492748 -0.202036 -0.291595 10 1 0 -0.873519 -0.316132 -1.675472 11 1 0 -0.828943 -1.647802 -0.472604 12 6 0 0.465187 -0.380479 1.458671 13 1 0 0.524259 -1.467154 1.528846 14 1 0 1.352504 0.071098 1.902476 15 1 0 -0.437114 -0.023175 1.952151 16 7 0 0.400096 0.009676 0.002195 17 8 0 -2.004653 -0.086746 0.058346 18 1 0 -2.456768 0.599425 -0.450956 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528538 2.6803006 2.6737141 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9050674652 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -289.394707238 A.U. after 13 cycles NFock= 13 Conv=0.96D-09 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.35129 -14.63752 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40420 -1.24405 -1.17541 -0.92491 -0.91950 Alpha occ. eigenvalues -- -0.90389 -0.80329 -0.73459 -0.70803 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63563 -0.60344 -0.59483 -0.58369 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52930 -0.48763 Alpha virt. eigenvalues -- -0.12459 -0.09723 -0.06800 -0.06443 -0.06156 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02505 -0.01878 -0.01196 Alpha virt. eigenvalues -- 0.00022 0.00603 0.01064 0.02307 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07487 0.29050 0.29678 0.30073 Alpha virt. eigenvalues -- 0.31337 0.33229 0.37271 0.42198 0.43042 Alpha virt. eigenvalues -- 0.46484 0.53798 0.54790 0.56262 0.58443 Alpha virt. eigenvalues -- 0.59619 0.62401 0.64450 0.66459 0.66780 Alpha virt. eigenvalues -- 0.68397 0.69452 0.70825 0.72209 0.73161 Alpha virt. eigenvalues -- 0.74012 0.74217 0.75662 0.77514 0.78095 Alpha virt. eigenvalues -- 0.83373 0.89919 0.99082 1.03816 1.06080 Alpha virt. eigenvalues -- 1.19257 1.26020 1.26823 1.27808 1.30643 Alpha virt. eigenvalues -- 1.31473 1.42938 1.43197 1.55179 1.60222 Alpha virt. eigenvalues -- 1.60797 1.62963 1.63727 1.64975 1.65623 Alpha virt. eigenvalues -- 1.68970 1.69919 1.72330 1.82401 1.82524 Alpha virt. eigenvalues -- 1.83683 1.85775 1.86329 1.87875 1.89287 Alpha virt. eigenvalues -- 1.90826 1.91288 1.91722 1.93149 1.93502 Alpha virt. eigenvalues -- 2.05323 2.11109 2.11932 2.14372 2.20433 Alpha virt. eigenvalues -- 2.22421 2.23116 2.27104 2.39914 2.40659 Alpha virt. eigenvalues -- 2.41754 2.44844 2.45107 2.46127 2.47687 Alpha virt. eigenvalues -- 2.48938 2.50536 2.53003 2.63701 2.66908 Alpha virt. eigenvalues -- 2.68468 2.70200 2.73455 2.74439 2.74781 Alpha virt. eigenvalues -- 2.76838 2.81848 2.97622 3.03967 3.04953 Alpha virt. eigenvalues -- 3.06832 3.21019 3.22187 3.22353 3.23883 Alpha virt. eigenvalues -- 3.25586 3.28286 3.31122 3.33349 3.79755 Alpha virt. eigenvalues -- 3.98781 4.31199 4.33469 4.34012 4.34738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.942799 0.386634 0.392160 0.387539 -0.042114 -0.033159 2 H 0.386634 0.498280 -0.021882 -0.023882 0.004100 -0.003738 3 H 0.392160 -0.021882 0.493681 -0.023187 -0.002642 0.003679 4 H 0.387539 -0.023882 -0.023187 0.514768 -0.003162 -0.002092 5 C -0.042114 0.004100 -0.002642 -0.003162 4.920457 -0.035587 6 C -0.033159 -0.003738 0.003679 -0.002092 -0.035587 4.733961 7 H 0.004072 -0.000187 0.000011 0.000004 0.389734 -0.002557 8 H -0.003090 0.000036 -0.000388 0.003267 0.389137 -0.003344 9 H -0.003453 -0.000054 0.002948 -0.000342 0.391297 0.002799 10 H -0.005391 0.000187 -0.000040 0.003612 0.000324 0.386351 11 H 0.004593 0.000225 -0.000144 -0.000034 -0.000503 0.402650 12 C -0.046608 -0.002799 -0.003365 0.003936 -0.043569 -0.039804 13 H 0.003875 0.000042 0.000018 -0.000202 -0.002715 -0.002218 14 H -0.003240 -0.000539 0.003395 0.000049 -0.003290 0.003543 15 H -0.003006 0.003211 -0.000307 0.000014 0.003707 -0.005796 16 N 0.225055 -0.032504 -0.028515 -0.030479 0.232369 0.165878 17 O -0.000085 0.010584 0.000204 -0.000482 0.002112 0.274766 18 H 0.001972 0.000198 -0.000018 -0.000044 -0.000083 -0.025487 7 8 9 10 11 12 1 C 0.004072 -0.003090 -0.003453 -0.005391 0.004593 -0.046608 2 H -0.000187 0.000036 -0.000054 0.000187 0.000225 -0.002799 3 H 0.000011 -0.000388 0.002948 -0.000040 -0.000144 -0.003365 4 H 0.000004 0.003267 -0.000342 0.003612 -0.000034 0.003936 5 C 0.389734 0.389137 0.391297 0.000324 -0.000503 -0.043569 6 C -0.002557 -0.003344 0.002799 0.386351 0.402650 -0.039804 7 H 0.501422 -0.023641 -0.023140 -0.000733 0.004629 -0.003422 8 H -0.023641 0.506252 -0.023206 0.003941 -0.000398 0.003939 9 H -0.023140 -0.023206 0.496933 -0.000068 -0.000247 -0.002435 10 H -0.000733 0.003941 -0.000068 0.556291 -0.033450 0.004341 11 H 0.004629 -0.000398 -0.000247 -0.033450 0.530543 -0.004801 12 C -0.003422 0.003939 -0.002435 0.004341 -0.004801 4.938282 13 H 0.003256 0.000042 -0.000520 -0.000023 0.003717 0.389072 14 H -0.000320 -0.000009 0.003097 -0.000158 -0.000042 0.391115 15 H 0.000017 -0.000182 0.000007 0.000336 -0.000241 0.389122 16 N -0.029921 -0.029723 -0.027542 -0.039510 -0.048969 0.234242 17 O 0.000045 0.000026 -0.000081 -0.025108 -0.037691 -0.004475 18 H 0.000004 -0.000013 0.000003 -0.011227 0.005453 0.000025 13 14 15 16 17 18 1 C 0.003875 -0.003240 -0.003006 0.225055 -0.000085 0.001972 2 H 0.000042 -0.000539 0.003211 -0.032504 0.010584 0.000198 3 H 0.000018 0.003395 -0.000307 -0.028515 0.000204 -0.000018 4 H -0.000202 0.000049 0.000014 -0.030479 -0.000482 -0.000044 5 C -0.002715 -0.003290 0.003707 0.232369 0.002112 -0.000083 6 C -0.002218 0.003543 -0.005796 0.165878 0.274766 -0.025487 7 H 0.003256 -0.000320 0.000017 -0.029921 0.000045 0.000004 8 H 0.000042 -0.000009 -0.000182 -0.029723 0.000026 -0.000013 9 H -0.000520 0.003097 0.000007 -0.027542 -0.000081 0.000003 10 H -0.000023 -0.000158 0.000336 -0.039510 -0.025108 -0.011227 11 H 0.003717 -0.000042 -0.000241 -0.048969 -0.037691 0.005453 12 C 0.389072 0.391115 0.389122 0.234242 -0.004475 0.000025 13 H 0.506171 -0.024009 -0.021558 -0.030275 -0.000240 0.000003 14 H -0.024009 0.505071 -0.022301 -0.029292 0.000073 -0.000005 15 H -0.021558 -0.022301 0.474007 -0.028623 0.011014 -0.000288 16 N -0.030275 -0.029292 -0.028623 6.962883 -0.062572 0.000484 17 O -0.000240 0.000073 0.011014 -0.062572 8.022587 0.297591 18 H 0.000003 -0.000005 -0.000288 0.000484 0.297591 0.377019 Mulliken charges: 1 1 C -0.208549 2 H 0.182088 3 H 0.184393 4 H 0.170717 5 C -0.199573 6 C 0.180154 7 H 0.180728 8 H 0.177351 9 H 0.184004 10 H 0.160323 11 H 0.174711 12 C -0.202797 13 H 0.175562 14 H 0.176863 15 H 0.200866 16 N -0.402986 17 O -0.488269 18 H 0.354414 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.328648 5 C 0.342510 6 C 0.515188 12 C 0.350495 16 N -0.402986 17 O -0.133855 Electronic spatial extent (au): = 608.4848 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4719 Y= 0.7878 Z= -1.3320 Tot= 2.1357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4177 YY= -30.0474 ZZ= -30.4790 XY= -2.8290 XZ= 3.0427 YZ= -0.3211 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2303 YY= -0.3993 ZZ= -0.8310 XY= -2.8290 XZ= 3.0427 YZ= -0.3211 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.8221 YYY= 1.2214 ZZZ= 0.5298 XYY= -1.6873 XXY= 7.7547 XXZ= -7.8383 XZZ= -0.7815 YZZ= -0.3525 YYZ= -0.6181 XYZ= 1.4770 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2893 YYYY= -175.1771 ZZZZ= -176.0159 XXXY= -22.9133 XXXZ= 16.2168 YYYX= -1.3370 YYYZ= -0.9440 ZZZX= 1.9354 ZZZY= -3.3376 XXYY= -82.0809 XXZZ= -82.6884 YYZZ= -62.6015 XXYZ= 1.0192 YYXZ= 1.2738 ZZXY= -1.5993 N-N= 2.849050674652D+02 E-N=-1.231896242887D+03 KE= 2.866401986616D+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 -0.000000094 -0.000001555 -0.000000237 2 1 0.000000306 0.000000243 -0.000000404 3 1 0.000000248 0.000000106 -0.000000311 4 1 0.000001114 0.000000169 -0.000000351 5 6 -0.000000502 -0.000000179 -0.000000019 6 6 -0.000003876 -0.000000906 0.000000295 7 1 -0.000000091 -0.000000079 -0.000000201 8 1 0.000000574 -0.000000105 -0.000000361 9 1 0.000000090 -0.000000638 -0.000000602 10 1 0.000000718 0.000000748 0.000000557 11 1 0.000000137 0.000000584 0.000000557 12 6 -0.000001240 0.000000808 0.000004020 13 1 -0.000000517 -0.000000504 -0.000000195 14 1 -0.000000486 -0.000000658 -0.000001000 15 1 -0.000000630 -0.000000091 -0.000000367 16 7 0.000002929 0.000001007 -0.000003360 17 8 0.000001513 0.000000045 0.000001011 18 1 -0.000000193 0.000001008 0.000000967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004020 RMS 0.000001149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002608 RMS 0.000000466 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00247 0.00311 0.00319 0.02041 Eigenvalues --- 0.04608 0.04791 0.04922 0.05251 0.05815 Eigenvalues --- 0.05855 0.05864 0.05871 0.05889 0.05900 Eigenvalues --- 0.06410 0.11091 0.13798 0.14298 0.14506 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22171 0.27418 0.31428 0.31925 0.31981 Eigenvalues --- 0.34337 0.34485 0.34670 0.34722 0.34733 Eigenvalues --- 0.34750 0.34792 0.34806 0.34807 0.34932 Eigenvalues --- 0.34960 0.50284 0.54044 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05786 0.00000 0.00000 0.00000 0.00000 2.05785 R2 2.05989 0.00000 0.00000 0.00000 0.00000 2.05990 R3 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R4 2.84280 0.00000 0.00000 0.00000 0.00000 2.84281 R5 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R6 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R7 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R8 2.84179 0.00000 0.00000 0.00000 0.00000 2.84179 R9 2.06766 0.00000 0.00000 0.00000 0.00000 2.06766 R10 2.06520 0.00000 0.00000 0.00000 0.00000 2.06520 R11 2.93429 0.00000 0.00000 -0.00001 -0.00001 2.93429 R12 2.59580 0.00000 0.00000 0.00000 0.00000 2.59580 R13 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R14 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R15 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R16 2.85203 0.00000 0.00000 0.00001 0.00001 2.85204 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.91763 0.00000 0.00000 0.00000 0.00000 1.91763 A2 1.93016 0.00000 0.00000 0.00000 0.00000 1.93015 A3 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A4 1.91479 0.00000 0.00000 0.00000 0.00000 1.91480 A5 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A6 1.90356 0.00000 0.00000 0.00000 0.00000 1.90356 A7 1.92142 0.00000 0.00000 0.00000 0.00000 1.92142 A8 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A9 1.90465 0.00000 0.00000 0.00000 0.00000 1.90465 A10 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A11 1.90714 0.00000 0.00000 0.00000 0.00000 1.90714 A12 1.90012 0.00000 0.00000 0.00000 0.00000 1.90012 A13 1.92555 0.00000 0.00000 0.00000 0.00000 1.92555 A14 1.84943 0.00000 0.00000 0.00000 0.00000 1.84943 A15 2.00118 0.00000 0.00000 0.00000 0.00000 2.00118 A16 1.83241 0.00000 0.00000 0.00000 0.00000 1.83242 A17 1.91739 0.00000 0.00000 0.00000 0.00000 1.91738 A18 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A19 1.92038 0.00000 0.00000 0.00000 0.00000 1.92039 A20 1.92063 0.00000 0.00000 0.00000 0.00000 1.92064 A21 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A22 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A23 1.89750 0.00000 0.00000 0.00000 0.00000 1.89749 A24 1.89319 0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A26 1.91613 0.00000 0.00000 0.00000 0.00000 1.91614 A27 1.91288 0.00000 0.00000 0.00000 0.00000 1.91287 A28 1.89220 0.00000 0.00000 0.00000 0.00000 1.89220 A29 1.92226 0.00000 0.00000 0.00000 0.00000 1.92225 A30 1.89791 0.00000 0.00000 0.00000 0.00000 1.89792 A31 1.94504 0.00000 0.00000 0.00000 0.00000 1.94504 D1 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D2 1.05595 0.00000 0.00000 -0.00001 -0.00001 1.05594 D3 -1.02760 0.00000 0.00000 -0.00001 -0.00001 -1.02761 D4 -1.05642 0.00000 0.00000 0.00000 0.00000 -1.05642 D5 -3.13868 0.00000 0.00000 -0.00001 -0.00001 -3.13869 D6 1.06095 0.00000 0.00000 -0.00001 -0.00001 1.06094 D7 1.03272 0.00000 0.00000 0.00000 0.00000 1.03272 D8 -1.04955 0.00000 0.00000 0.00000 0.00000 -1.04955 D9 -3.13309 0.00000 0.00000 -0.00001 -0.00001 -3.13310 D10 -3.10987 0.00000 0.00000 0.00000 0.00000 -3.10988 D11 -1.01309 0.00000 0.00000 0.00000 0.00000 -1.01309 D12 1.06155 0.00000 0.00000 0.00000 0.00000 1.06155 D13 -1.00807 0.00000 0.00000 0.00000 0.00000 -1.00808 D14 1.08871 0.00000 0.00000 0.00000 0.00000 1.08871 D15 -3.11984 0.00000 0.00000 0.00000 0.00000 -3.11984 D16 1.08410 0.00000 0.00000 -0.00001 -0.00001 1.08409 D17 -3.10231 0.00000 0.00000 0.00000 0.00000 -3.10231 D18 -1.02767 0.00000 0.00000 0.00000 0.00000 -1.02767 D19 1.11335 0.00000 0.00000 0.00000 0.00000 1.11335 D20 -0.98720 0.00000 0.00000 0.00000 0.00000 -0.98720 D21 -3.07715 0.00000 0.00000 0.00000 0.00000 -3.07715 D22 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13159 D23 1.05105 0.00000 0.00000 0.00000 0.00000 1.05105 D24 -1.03889 0.00000 0.00000 0.00000 0.00000 -1.03889 D25 -1.06478 0.00000 0.00000 0.00000 0.00000 -1.06478 D26 3.11786 0.00000 0.00000 0.00000 0.00000 3.11785 D27 1.02791 0.00000 0.00000 0.00000 0.00000 1.02791 D28 -0.27551 0.00000 0.00000 -0.00001 -0.00001 -0.27552 D29 -2.45548 0.00000 0.00000 0.00000 0.00000 -2.45548 D30 1.81346 0.00000 0.00000 0.00000 0.00000 1.81345 D31 -3.08292 0.00000 0.00000 -0.00001 -0.00001 -3.08294 D32 -0.96560 0.00000 0.00000 -0.00002 -0.00002 -0.96561 D33 1.10555 0.00000 0.00000 -0.00001 -0.00001 1.10553 D34 -0.99171 0.00000 0.00000 -0.00001 -0.00001 -0.99172 D35 1.12562 0.00000 0.00000 -0.00001 -0.00001 1.12561 D36 -3.08642 0.00000 0.00000 -0.00001 -0.00001 -3.08643 D37 1.11126 0.00000 0.00000 -0.00001 -0.00001 1.11125 D38 -3.05460 0.00000 0.00000 -0.00001 -0.00001 -3.05461 D39 -0.98346 0.00000 0.00000 -0.00001 -0.00001 -0.98347 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000024 0.000060 YES RMS Displacement 0.000006 0.000040 YES Predicted change in Energy=-4.162135D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.089 -DE/DX = 0.0 ! ! R2 R(1,3) 1.09 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0912 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5043 -DE/DX = 0.0 ! ! R5 R(5,7) 1.0907 -DE/DX = 0.0 ! ! R6 R(5,8) 1.0908 -DE/DX = 0.0 ! ! R7 R(5,9) 1.0902 -DE/DX = 0.0 ! ! R8 R(5,16) 1.5038 -DE/DX = 0.0 ! ! R9 R(6,10) 1.0942 -DE/DX = 0.0 ! ! R10 R(6,11) 1.0929 -DE/DX = 0.0 ! ! R11 R(6,16) 1.5528 -DE/DX = 0.0 ! ! R12 R(6,17) 1.3736 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0901 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0887 -DE/DX = 0.0 ! ! R16 R(12,16) 1.5092 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9668 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.8722 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.5898 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.675 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.7097 -DE/DX = 0.0 ! ! A5 A(3,1,16) 108.8942 -DE/DX = 0.0 ! ! A6 A(4,1,16) 109.0658 -DE/DX = 0.0 ! ! A7 A(7,5,8) 110.0894 -DE/DX = 0.0 ! ! A8 A(7,5,9) 109.6952 -DE/DX = 0.0 ! ! A9 A(7,5,16) 109.1282 -DE/DX = 0.0 ! ! A10 A(8,5,9) 109.765 -DE/DX = 0.0 ! ! A11 A(8,5,16) 109.2709 -DE/DX = 0.0 ! ! A12 A(9,5,16) 108.8689 -DE/DX = 0.0 ! ! A13 A(10,6,11) 110.3258 -DE/DX = 0.0 ! ! A14 A(10,6,16) 105.9644 -DE/DX = 0.0 ! ! A15 A(10,6,17) 114.6593 -DE/DX = 0.0 ! ! A16 A(11,6,16) 104.9895 -DE/DX = 0.0 ! ! A17 A(11,6,17) 109.8581 -DE/DX = 0.0 ! ! A18 A(16,6,17) 110.5485 -DE/DX = 0.0 ! ! A19 A(13,12,14) 110.0299 -DE/DX = 0.0 ! ! A20 A(13,12,15) 110.0443 -DE/DX = 0.0 ! ! A21 A(13,12,16) 108.7859 -DE/DX = 0.0 ! ! A22 A(14,12,15) 110.7399 -DE/DX = 0.0 ! ! A23 A(14,12,16) 108.7187 -DE/DX = 0.0 ! ! A24 A(15,12,16) 108.4716 -DE/DX = 0.0 ! ! A25 A(1,16,5) 110.133 -DE/DX = 0.0 ! ! A26 A(1,16,6) 109.7864 -DE/DX = 0.0 ! ! A27 A(1,16,12) 109.5997 -DE/DX = 0.0 ! ! A28 A(5,16,6) 108.4153 -DE/DX = 0.0 ! ! A29 A(5,16,12) 110.1372 -DE/DX = 0.0 ! ! A30 A(6,16,12) 108.7424 -DE/DX = 0.0 ! ! A31 A(6,17,18) 111.4425 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) 179.8063 -DE/DX = 0.0 ! ! D2 D(2,1,16,6) 60.5014 -DE/DX = 0.0 ! ! D3 D(2,1,16,12) -58.8772 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) -60.5283 -DE/DX = 0.0 ! ! D5 D(3,1,16,6) -179.8333 -DE/DX = 0.0 ! ! D6 D(3,1,16,12) 60.7882 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) 59.1704 -DE/DX = 0.0 ! ! D8 D(4,1,16,6) -60.1345 -DE/DX = 0.0 ! ! D9 D(4,1,16,12) -179.5131 -DE/DX = 0.0 ! ! D10 D(7,5,16,1) -178.1826 -DE/DX = 0.0 ! ! D11 D(7,5,16,6) -58.0459 -DE/DX = 0.0 ! ! D12 D(7,5,16,12) 60.8222 -DE/DX = 0.0 ! ! D13 D(8,5,16,1) -57.7583 -DE/DX = 0.0 ! ! D14 D(8,5,16,6) 62.3785 -DE/DX = 0.0 ! ! D15 D(8,5,16,12) -178.7535 -DE/DX = 0.0 ! ! D16 D(9,5,16,1) 62.1143 -DE/DX = 0.0 ! ! D17 D(9,5,16,6) -177.749 -DE/DX = 0.0 ! ! D18 D(9,5,16,12) -58.881 -DE/DX = 0.0 ! ! D19 D(10,6,16,1) 63.7902 -DE/DX = 0.0 ! ! D20 D(10,6,16,5) -56.5624 -DE/DX = 0.0 ! ! D21 D(10,6,16,12) -176.3074 -DE/DX = 0.0 ! ! D22 D(11,6,16,1) -179.4266 -DE/DX = 0.0 ! ! D23 D(11,6,16,5) 60.2208 -DE/DX = 0.0 ! ! D24 D(11,6,16,12) -59.5242 -DE/DX = 0.0 ! ! D25 D(17,6,16,1) -61.0074 -DE/DX = 0.0 ! ! D26 D(17,6,16,5) 178.64 -DE/DX = 0.0 ! ! D27 D(17,6,16,12) 58.895 -DE/DX = 0.0 ! ! D28 D(10,6,17,18) -15.7856 -DE/DX = 0.0 ! ! D29 D(11,6,17,18) -140.6884 -DE/DX = 0.0 ! ! D30 D(16,6,17,18) 103.9034 -DE/DX = 0.0 ! ! D31 D(13,12,16,1) -176.6385 -DE/DX = 0.0 ! ! D32 D(13,12,16,5) -55.3246 -DE/DX = 0.0 ! ! D33 D(13,12,16,6) 63.3432 -DE/DX = 0.0 ! ! D34 D(14,12,16,1) -56.8205 -DE/DX = 0.0 ! ! D35 D(14,12,16,5) 64.4935 -DE/DX = 0.0 ! ! D36 D(14,12,16,6) -176.8388 -DE/DX = 0.0 ! ! D37 D(15,12,16,1) 63.6704 -DE/DX = 0.0 ! ! D38 D(15,12,16,5) -175.0156 -DE/DX = 0.0 ! ! D39 D(15,12,16,6) -56.3479 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.401085 -1.509126 -0.119089 2 1 0 0.456357 -1.903461 0.424187 3 1 0 -1.323678 -1.897551 0.312369 4 1 0 -0.345106 -1.781431 -1.174325 5 6 0 -1.570926 0.570597 -0.742039 6 6 0 0.905072 0.566394 -0.610788 7 1 0 -1.536240 1.658392 -0.670631 8 1 0 -1.521968 0.261973 -1.787108 9 1 0 -2.492748 0.202036 -0.291595 10 1 0 0.873519 0.316132 -1.675472 11 1 0 0.828943 1.647802 -0.472604 12 6 0 -0.465187 0.380479 1.458671 13 1 0 -0.524259 1.467154 1.528846 14 1 0 -1.352504 -0.071098 1.902476 15 1 0 0.437114 0.023175 1.952151 16 7 0 -0.400096 -0.009676 0.002195 17 8 0 2.004653 0.086746 0.058346 18 1 0 2.456768 -0.599425 -0.450956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088970 0.000000 3 H 1.090049 1.783553 0.000000 4 H 1.091241 1.792338 1.783633 0.000000 5 C 2.466139 3.404544 2.695304 2.687293 0.000000 6 C 2.501119 2.715272 3.448271 2.718971 2.479478 7 H 3.409684 4.225620 3.695430 3.674900 1.090688 8 H 2.678704 3.673241 3.018388 2.436392 1.090786 9 H 2.707931 3.693600 2.477854 3.053804 1.090180 10 H 2.716341 3.083697 3.698591 2.477088 2.628947 11 H 3.406484 3.681647 4.221314 3.691943 2.644303 12 C 2.462528 2.671289 2.690806 3.408950 2.470208 13 H 3.404277 3.680071 3.666078 4.229957 2.656359 14 H 2.657037 2.968985 2.421818 3.661529 2.730007 15 H 2.709347 2.459059 3.078711 3.693687 3.404490 16 N 1.504347 2.120851 2.124449 2.127519 1.503810 17 O 2.892381 2.547937 3.883265 3.245140 3.695875 18 H 3.017452 2.543232 4.069345 3.125844 4.204284 6 7 8 9 10 6 C 0.000000 7 H 2.675079 0.000000 8 H 2.714208 1.787935 0.000000 9 H 3.432174 1.783129 1.783975 0.000000 10 H 1.094157 2.935695 2.398698 3.641413 0.000000 11 H 1.092856 2.373482 3.029063 3.627208 1.795055 12 C 2.488942 2.704467 3.415540 2.684451 3.408684 13 H 2.726241 2.428657 3.666529 2.964705 3.680528 14 H 3.437956 3.105765 3.708461 2.487711 4.231647 15 H 2.661339 3.667021 4.228130 3.694655 3.665504 16 N 1.552762 2.127432 2.129318 2.123753 2.131387 17 O 1.373638 3.942005 3.984151 4.512468 2.082836 18 H 1.947419 4.592397 4.284583 5.016517 2.200991 11 12 13 14 15 11 H 0.000000 12 C 2.647773 0.000000 13 H 2.422724 1.090540 0.000000 14 H 3.654358 1.090053 1.786563 0.000000 15 H 2.944890 1.088731 1.785637 1.792788 0.000000 16 N 2.117358 1.509232 2.127700 2.126481 2.122340 17 O 2.025117 2.854347 3.234701 3.833567 2.459211 18 H 2.774944 3.625563 4.132419 4.508694 3.200243 16 17 18 16 N 0.000000 17 O 2.407336 0.000000 18 H 2.952088 0.966761 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 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 0.401085 1.509126 -0.119089 2 1 0 -0.456357 1.903461 0.424187 3 1 0 1.323678 1.897551 0.312369 4 1 0 0.345106 1.781431 -1.174325 5 6 0 1.570926 -0.570597 -0.742039 6 6 0 -0.905072 -0.566394 -0.610788 7 1 0 1.536240 -1.658392 -0.670631 8 1 0 1.521968 -0.261973 -1.787108 9 1 0 2.492748 -0.202036 -0.291595 10 1 0 -0.873519 -0.316132 -1.675472 11 1 0 -0.828943 -1.647802 -0.472604 12 6 0 0.465187 -0.380479 1.458671 13 1 0 0.524259 -1.467154 1.528846 14 1 0 1.352504 0.071098 1.902476 15 1 0 -0.437114 -0.023175 1.952151 16 7 0 0.400096 0.009676 0.002195 17 8 0 -2.004653 -0.086746 0.058346 18 1 0 -2.456768 0.599425 -0.450956 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528538 2.6803006 2.6737141 1|1| IMPERIAL COLLEGE-CHWS-131|FOpt|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)|KK 2311|21-Nov-2013|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity int =ultrafine scf=conver=9||KK_OH_opt3||1,1|C,-0.401085,-1.509126,-0.1190 89|H,0.456357,-1.903461,0.424187|H,-1.323678,-1.897551,0.312369|H,-0.3 45106,-1.781431,-1.174325|C,-1.570926,0.570597,-0.742039|C,0.905072,0. 566394,-0.610788|H,-1.53624,1.658392,-0.670631|H,-1.521968,0.261973,-1 .787108|H,-2.492748,0.202036,-0.291595|H,0.873519,0.316132,-1.675472|H ,0.828943,1.647802,-0.472604|C,-0.465187,0.380479,1.458671|H,-0.524259 ,1.467154,1.528846|H,-1.352504,-0.071098,1.902476|H,0.437114,0.023175, 1.952151|N,-0.400096,-0.009676,0.002195|O,2.004653,0.086746,0.058346|H ,2.456768,-0.599425,-0.450956||Version=EM64W-G09RevD.01|State=1-A|HF=- 289.3947072|RMSD=9.597e-010|RMSF=1.149e-006|Dipole=-0.5790761,-0.30992 62,-0.5240305|Quadrupole=0.9147163,-0.2968901,-0.6178262,-2.1033251,-2 .2621787,0.2387163|PG=C01 [X(C4H12N1O1)]||@ QED = W**5 (WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 0 hours 1 minutes 33.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 21 13:19:54 2013.