Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/105853/Gau-15621.inp" -scrdir="/home/scan-user-1/run/105853/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 15622. 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: ES64L-G09RevD.01 24-Apr-2013 12-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8807332.cx1b/rwf ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultr afine scf=conver=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; ------------------------------------------ [N(CH3)3(CH2OH)]+ Optimisation+frequency 2 ------------------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.57092 -0.57031 -0.74219 H -1.53632 -1.65814 -0.67115 H -2.49273 -0.20187 -0.29163 H -1.52201 -0.26137 -1.78718 C -0.46497 -0.38125 1.45848 H -0.52347 -1.46799 1.52817 H 0.43716 -0.02373 1.9521 H -1.35252 0.06963 1.90254 C 0.90502 -0.56594 -0.61126 H 0.87352 -0.31475 -1.67572 H 0.829 -1.64746 -0.47399 C -0.40121 1.50922 -0.1183 H -1.32384 1.89735 0.31334 H 0.4562 1.90322 0.42525 H -0.34524 1.78206 -1.1734 N -0.40012 0.00964 0.00221 O 2.0046 -0.08681 0.05829 H 2.45677 0.59974 -0.45047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0907 estimate D2E/DX2 ! ! R2 R(1,3) 1.0902 estimate D2E/DX2 ! ! R3 R(1,4) 1.0908 estimate D2E/DX2 ! ! R4 R(1,16) 1.5037 estimate D2E/DX2 ! ! R5 R(5,6) 1.0905 estimate D2E/DX2 ! ! R6 R(5,7) 1.0887 estimate D2E/DX2 ! ! R7 R(5,8) 1.0901 estimate D2E/DX2 ! ! R8 R(5,16) 1.5092 estimate D2E/DX2 ! ! R9 R(9,10) 1.0942 estimate D2E/DX2 ! ! R10 R(9,11) 1.0928 estimate D2E/DX2 ! ! R11 R(9,16) 1.5528 estimate D2E/DX2 ! ! R12 R(9,17) 1.3737 estimate D2E/DX2 ! ! R13 R(12,13) 1.09 estimate D2E/DX2 ! ! R14 R(12,14) 1.089 estimate D2E/DX2 ! ! R15 R(12,15) 1.0912 estimate D2E/DX2 ! ! R16 R(12,16) 1.5044 estimate D2E/DX2 ! ! R17 R(17,18) 0.9668 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.6926 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.0876 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.1301 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.763 estimate D2E/DX2 ! ! A5 A(3,1,16) 108.8693 estimate D2E/DX2 ! ! A6 A(4,1,16) 109.2752 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.0428 estimate D2E/DX2 ! ! A8 A(6,5,8) 110.028 estimate D2E/DX2 ! ! A9 A(6,5,16) 108.7881 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.7404 estimate D2E/DX2 ! ! A11 A(7,5,16) 108.4715 estimate D2E/DX2 ! ! A12 A(8,5,16) 108.7195 estimate D2E/DX2 ! ! A13 A(10,9,11) 110.3282 estimate D2E/DX2 ! ! A14 A(10,9,16) 105.9659 estimate D2E/DX2 ! ! A15 A(10,9,17) 114.6557 estimate D2E/DX2 ! ! A16 A(11,9,16) 104.9954 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.8551 estimate D2E/DX2 ! ! A18 A(16,9,17) 110.5463 estimate D2E/DX2 ! ! A19 A(13,12,14) 109.8744 estimate D2E/DX2 ! ! A20 A(13,12,15) 109.71 estimate D2E/DX2 ! ! A21 A(13,12,16) 108.8939 estimate D2E/DX2 ! ! A22 A(14,12,15) 110.5949 estimate D2E/DX2 ! ! A23 A(14,12,16) 108.6686 estimate D2E/DX2 ! ! A24 A(15,12,16) 109.0646 estimate D2E/DX2 ! ! A25 A(1,16,5) 110.1404 estimate D2E/DX2 ! ! A26 A(1,16,9) 108.4147 estimate D2E/DX2 ! ! A27 A(1,16,12) 110.1335 estimate D2E/DX2 ! ! A28 A(5,16,9) 108.7438 estimate D2E/DX2 ! ! A29 A(5,16,12) 109.5989 estimate D2E/DX2 ! ! A30 A(9,16,12) 109.7826 estimate D2E/DX2 ! ! A31 A(9,17,18) 111.4435 estimate D2E/DX2 ! ! D1 D(2,1,16,5) -60.8064 estimate D2E/DX2 ! ! D2 D(2,1,16,9) 58.0648 estimate D2E/DX2 ! ! D3 D(2,1,16,12) 178.1969 estimate D2E/DX2 ! ! D4 D(3,1,16,5) 58.8949 estimate D2E/DX2 ! ! D5 D(3,1,16,9) 177.7662 estimate D2E/DX2 ! ! D6 D(3,1,16,12) -62.1018 estimate D2E/DX2 ! ! D7 D(4,1,16,5) 178.7677 estimate D2E/DX2 ! ! D8 D(4,1,16,9) -62.361 estimate D2E/DX2 ! ! D9 D(4,1,16,12) 57.771 estimate D2E/DX2 ! ! D10 D(6,5,16,1) 55.3502 estimate D2E/DX2 ! ! D11 D(6,5,16,9) -63.3196 estimate D2E/DX2 ! ! D12 D(6,5,16,12) 176.6664 estimate D2E/DX2 ! ! D13 D(7,5,16,1) 175.0406 estimate D2E/DX2 ! ! D14 D(7,5,16,9) 56.3708 estimate D2E/DX2 ! ! D15 D(7,5,16,12) -63.6432 estimate D2E/DX2 ! ! D16 D(8,5,16,1) -64.4674 estimate D2E/DX2 ! ! D17 D(8,5,16,9) 176.8628 estimate D2E/DX2 ! ! D18 D(8,5,16,12) 56.8488 estimate D2E/DX2 ! ! D19 D(10,9,16,1) 56.5833 estimate D2E/DX2 ! ! D20 D(10,9,16,5) 176.3327 estimate D2E/DX2 ! ! D21 D(10,9,16,12) -63.7673 estimate D2E/DX2 ! ! D22 D(11,9,16,1) -60.2059 estimate D2E/DX2 ! ! D23 D(11,9,16,5) 59.5435 estimate D2E/DX2 ! ! D24 D(11,9,16,12) 179.4435 estimate D2E/DX2 ! ! D25 D(17,9,16,1) -178.6238 estimate D2E/DX2 ! ! D26 D(17,9,16,5) -58.8744 estimate D2E/DX2 ! ! D27 D(17,9,16,12) 61.0256 estimate D2E/DX2 ! ! D28 D(10,9,17,18) 15.7791 estimate D2E/DX2 ! ! D29 D(11,9,17,18) 140.68 estimate D2E/DX2 ! ! D30 D(16,9,17,18) -103.9078 estimate D2E/DX2 ! ! D31 D(13,12,16,1) 60.5221 estimate D2E/DX2 ! ! D32 D(13,12,16,5) -60.7982 estimate D2E/DX2 ! ! D33 D(13,12,16,9) 179.8244 estimate D2E/DX2 ! ! D34 D(14,12,16,1) -179.8138 estimate D2E/DX2 ! ! D35 D(14,12,16,5) 58.8659 estimate D2E/DX2 ! ! D36 D(14,12,16,9) -60.5115 estimate D2E/DX2 ! ! D37 D(15,12,16,1) -59.1762 estimate D2E/DX2 ! ! D38 D(15,12,16,5) 179.5034 estimate D2E/DX2 ! ! D39 D(15,12,16,9) 60.126 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 -1.570920 -0.570309 -0.742191 2 1 0 -1.536322 -1.658137 -0.671150 3 1 0 -2.492734 -0.201872 -0.291626 4 1 0 -1.522014 -0.261369 -1.787179 5 6 0 -0.464971 -0.381253 1.458477 6 1 0 -0.523472 -1.467992 1.528169 7 1 0 0.437155 -0.023725 1.952102 8 1 0 -1.352518 0.069631 1.902536 9 6 0 0.905024 -0.565939 -0.611260 10 1 0 0.873522 -0.314748 -1.675721 11 1 0 0.829000 -1.647464 -0.473986 12 6 0 -0.401214 1.509222 -0.118300 13 1 0 -1.323842 1.897349 0.313335 14 1 0 0.456202 1.903223 0.425249 15 1 0 -0.345235 1.782059 -1.173402 16 7 0 -0.400121 0.009637 0.002211 17 8 0 2.004604 -0.086811 0.058288 18 1 0 2.456767 0.599739 -0.450470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090694 0.000000 3 H 1.090181 1.783107 0.000000 4 H 1.090796 1.787928 1.783961 0.000000 5 C 2.470183 2.704355 2.684560 3.415552 0.000000 6 H 2.656599 2.428791 2.965250 3.666682 1.090542 7 H 3.404458 3.667065 3.694631 4.228125 1.088726 8 H 2.729799 3.105290 2.487600 3.708408 1.090057 9 C 2.479407 2.675192 3.432123 2.714049 2.488937 10 H 2.629085 2.936189 3.641447 2.398722 3.408692 11 H 2.644204 2.373549 3.627245 3.028696 2.648030 12 C 2.466151 3.409733 2.707829 2.678870 2.462557 13 H 2.695277 3.695381 2.477704 3.018525 2.690917 14 H 3.404482 4.225580 3.693448 3.673368 2.671133 15 H 2.687356 3.675037 3.053729 2.436622 3.408965 16 N 1.503743 2.127402 2.123701 2.129320 1.509209 17 O 3.695796 3.941992 4.512397 3.984125 2.854124 18 H 4.204328 4.592544 5.016510 4.284740 3.625324 6 7 8 9 10 6 H 0.000000 7 H 1.785618 0.000000 8 H 1.786548 1.792792 0.000000 9 C 2.726070 2.661526 3.437967 0.000000 10 H 3.680554 3.665544 4.231657 1.094151 0.000000 11 H 2.422811 2.945501 3.654489 1.092850 1.795071 12 C 3.404352 2.709124 2.657288 2.501112 2.716133 13 H 3.666324 3.078505 2.422176 3.448261 3.698395 14 H 3.679848 2.458612 2.969159 2.715245 3.083444 15 H 4.230022 3.693476 3.661751 2.718868 2.476750 16 N 2.127710 2.122315 2.126475 1.552752 2.131396 17 O 3.234096 2.459148 3.833535 1.373657 2.082808 18 H 4.131870 3.199983 4.508692 1.947451 2.200952 11 12 13 14 15 11 H 0.000000 12 C 3.406553 0.000000 13 H 4.221410 1.090043 0.000000 14 H 3.681709 1.088965 1.783568 0.000000 15 H 3.691834 1.091244 1.783634 1.792391 0.000000 16 N 2.117424 1.504420 2.124504 2.120830 2.127571 17 O 2.025092 2.892484 3.883361 2.548028 3.245224 18 H 2.774905 3.017541 4.069422 2.543268 3.125976 16 17 18 16 N 0.000000 17 O 2.407312 0.000000 18 H 2.952109 0.966766 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 -1.570920 -0.570309 -0.742191 2 1 0 -1.536322 -1.658137 -0.671150 3 1 0 -2.492734 -0.201872 -0.291626 4 1 0 -1.522014 -0.261369 -1.787179 5 6 0 -0.464971 -0.381253 1.458477 6 1 0 -0.523472 -1.467992 1.528169 7 1 0 0.437155 -0.023725 1.952102 8 1 0 -1.352518 0.069631 1.902536 9 6 0 0.905024 -0.565939 -0.611260 10 1 0 0.873522 -0.314748 -1.675721 11 1 0 0.829000 -1.647464 -0.473986 12 6 0 -0.401215 1.509222 -0.118300 13 1 0 -1.323843 1.897349 0.313335 14 1 0 0.456201 1.903223 0.425249 15 1 0 -0.345236 1.782059 -1.173402 16 7 0 -0.400121 0.009637 0.002211 17 8 0 2.004604 -0.086810 0.058288 18 1 0 2.456767 0.599740 -0.450470 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528104 2.6803665 2.6737813 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 284.9060088907 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) = -289.394707215 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 -- -19.35128 -14.63753 -10.47074 -10.41272 -10.41095 Alpha occ. eigenvalues -- -10.40420 -1.24404 -1.17541 -0.92491 -0.91950 Alpha occ. eigenvalues -- -0.90389 -0.80329 -0.73458 -0.70803 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63563 -0.60344 -0.59483 -0.58368 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52929 -0.48762 Alpha virt. eigenvalues -- -0.12459 -0.09723 -0.06801 -0.06444 -0.06156 Alpha virt. eigenvalues -- -0.05045 -0.02878 -0.02506 -0.01879 -0.01195 Alpha virt. eigenvalues -- 0.00022 0.00605 0.01062 0.02307 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07487 0.29049 0.29677 0.30074 Alpha virt. eigenvalues -- 0.31338 0.33229 0.37271 0.42197 0.43040 Alpha virt. eigenvalues -- 0.46484 0.53802 0.54792 0.56264 0.58439 Alpha virt. eigenvalues -- 0.59619 0.62400 0.64449 0.66461 0.66780 Alpha virt. eigenvalues -- 0.68398 0.69452 0.70824 0.72209 0.73161 Alpha virt. eigenvalues -- 0.74012 0.74218 0.75662 0.77513 0.78095 Alpha virt. eigenvalues -- 0.83375 0.89919 0.99085 1.03817 1.06080 Alpha virt. eigenvalues -- 1.19252 1.26020 1.26827 1.27810 1.30638 Alpha virt. eigenvalues -- 1.31476 1.42943 1.43196 1.55180 1.60223 Alpha virt. eigenvalues -- 1.60794 1.62971 1.63726 1.64976 1.65622 Alpha virt. eigenvalues -- 1.68967 1.69920 1.72329 1.82401 1.82524 Alpha virt. eigenvalues -- 1.83683 1.85773 1.86330 1.87874 1.89288 Alpha virt. eigenvalues -- 1.90825 1.91288 1.91726 1.93149 1.93502 Alpha virt. eigenvalues -- 2.05321 2.11110 2.11930 2.14371 2.20433 Alpha virt. eigenvalues -- 2.22420 2.23118 2.27105 2.39915 2.40657 Alpha virt. eigenvalues -- 2.41756 2.44844 2.45108 2.46126 2.47687 Alpha virt. eigenvalues -- 2.48939 2.50534 2.53000 2.63703 2.66909 Alpha virt. eigenvalues -- 2.68466 2.70201 2.73458 2.74438 2.74781 Alpha virt. eigenvalues -- 2.76840 2.81845 2.97622 3.03965 3.04954 Alpha virt. eigenvalues -- 3.06834 3.21018 3.22187 3.22354 3.23883 Alpha virt. eigenvalues -- 3.25583 3.28286 3.31124 3.33350 3.79755 Alpha virt. eigenvalues -- 3.98779 4.31199 4.33469 4.34013 4.34737 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.920459 0.389736 0.391297 0.389138 -0.043570 -0.002715 2 H 0.389736 0.501422 -0.023140 -0.023642 -0.003420 0.003256 3 H 0.391297 -0.023140 0.496945 -0.023207 -0.002438 -0.000519 4 H 0.389138 -0.023642 -0.023207 0.506256 0.003940 0.000042 5 C -0.043570 -0.003420 -0.002438 0.003940 4.938269 0.389072 6 H -0.002715 0.003256 -0.000519 0.000042 0.389072 0.506164 7 H 0.003707 0.000017 0.000007 -0.000182 0.389126 -0.021557 8 H -0.003290 -0.000321 0.003099 -0.000009 0.391112 -0.024011 9 C -0.035594 -0.002560 0.002800 -0.003342 -0.039812 -0.002215 10 H 0.000320 -0.000732 -0.000068 0.003942 0.004342 -0.000023 11 H -0.000500 0.004628 -0.000247 -0.000399 -0.004802 0.003716 12 C -0.042112 0.004072 -0.003455 -0.003091 -0.046605 0.003874 13 H -0.002643 0.000011 0.002949 -0.000388 -0.003361 0.000018 14 H 0.004100 -0.000187 -0.000054 0.000036 -0.002802 0.000042 15 H -0.003158 0.000003 -0.000343 0.003265 0.003935 -0.000202 16 N 0.232370 -0.029921 -0.027544 -0.029723 0.234246 -0.030273 17 O 0.002113 0.000045 -0.000081 0.000026 -0.004471 -0.000241 18 H -0.000083 0.000004 0.000003 -0.000013 0.000024 0.000003 7 8 9 10 11 12 1 C 0.003707 -0.003290 -0.035594 0.000320 -0.000500 -0.042112 2 H 0.000017 -0.000321 -0.002560 -0.000732 0.004628 0.004072 3 H 0.000007 0.003099 0.002800 -0.000068 -0.000247 -0.003455 4 H -0.000182 -0.000009 -0.003342 0.003942 -0.000399 -0.003091 5 C 0.389126 0.391112 -0.039812 0.004342 -0.004802 -0.046605 6 H -0.021557 -0.024011 -0.002215 -0.000023 0.003716 0.003874 7 H 0.474009 -0.022301 -0.005797 0.000336 -0.000239 -0.003009 8 H -0.022301 0.505079 0.003543 -0.000158 -0.000042 -0.003240 9 C -0.005797 0.003543 4.733982 0.386354 0.402651 -0.033160 10 H 0.000336 -0.000158 0.386354 0.556280 -0.033446 -0.005393 11 H -0.000239 -0.000042 0.402651 -0.033446 0.530528 0.004592 12 C -0.003009 -0.003240 -0.033160 -0.005393 0.004592 4.942801 13 H -0.000307 0.003393 0.003678 -0.000040 -0.000144 0.392157 14 H 0.003214 -0.000538 -0.003735 0.000186 0.000225 0.386633 15 H 0.000014 0.000049 -0.002094 0.003614 -0.000034 0.387538 16 N -0.028621 -0.029293 0.165893 -0.039505 -0.048965 0.225052 17 O 0.011013 0.000073 0.274746 -0.025107 -0.037696 -0.000087 18 H -0.000288 -0.000005 -0.025484 -0.011227 0.005452 0.001971 13 14 15 16 17 18 1 C -0.002643 0.004100 -0.003158 0.232370 0.002113 -0.000083 2 H 0.000011 -0.000187 0.000003 -0.029921 0.000045 0.000004 3 H 0.002949 -0.000054 -0.000343 -0.027544 -0.000081 0.000003 4 H -0.000388 0.000036 0.003265 -0.029723 0.000026 -0.000013 5 C -0.003361 -0.002802 0.003935 0.234246 -0.004471 0.000024 6 H 0.000018 0.000042 -0.000202 -0.030273 -0.000241 0.000003 7 H -0.000307 0.003214 0.000014 -0.028621 0.011013 -0.000288 8 H 0.003393 -0.000538 0.000049 -0.029293 0.000073 -0.000005 9 C 0.003678 -0.003735 -0.002094 0.165893 0.274746 -0.025484 10 H -0.000040 0.000186 0.003614 -0.039505 -0.025107 -0.011227 11 H -0.000144 0.000225 -0.000034 -0.048965 -0.037696 0.005452 12 C 0.392157 0.386633 0.387538 0.225052 -0.000087 0.001971 13 H 0.493670 -0.021881 -0.023188 -0.028512 0.000204 -0.000018 14 H -0.021881 0.498285 -0.023878 -0.032508 0.010583 0.000199 15 H -0.023188 -0.023878 0.514754 -0.030474 -0.000482 -0.000044 16 N -0.028512 -0.032508 -0.030474 6.962851 -0.062574 0.000485 17 O 0.000204 0.010583 -0.000482 -0.062574 8.022642 0.297586 18 H -0.000018 0.000199 -0.000044 0.000485 0.297586 0.377022 Mulliken charges: 1 1 C -0.199576 2 H 0.180730 3 H 0.183996 4 H 0.177349 5 C -0.202783 6 H 0.175567 7 H 0.200859 8 H 0.176861 9 C 0.180147 10 H 0.160326 11 H 0.174722 12 C -0.208539 13 H 0.184400 14 H 0.182081 15 H 0.170724 16 N -0.402986 17 O -0.488290 18 H 0.354412 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.342499 5 C 0.350505 9 C 0.515194 12 C 0.328666 16 N -0.402986 17 O -0.133878 Electronic spatial extent (au): = 608.4773 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4718 Y= 0.7889 Z= -1.3314 Tot= 2.1357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4179 YY= -30.0467 ZZ= -30.4794 XY= 2.8311 XZ= -3.0405 YZ= -0.3208 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2301 YY= -0.3987 ZZ= -0.8314 XY= 2.8311 XZ= -3.0405 YZ= -0.3208 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.8218 YYY= 1.2222 ZZZ= 0.5296 XYY= 1.6891 XXY= 7.7606 XXZ= -7.8321 XZZ= 0.7804 YZZ= -0.3535 YYZ= -0.6172 XYZ= -1.4756 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2770 YYYY= -175.1753 ZZZZ= -176.0233 XXXY= 22.9250 XXXZ= -16.2003 YYYX= 1.3359 YYYZ= -0.9376 ZZZX= -1.9319 ZZZY= -3.3444 XXYY= -82.0791 XXZZ= -82.6881 YYZZ= -62.5986 XXYZ= 1.0211 YYXZ= -1.2731 ZZXY= 1.6001 N-N= 2.849060088907D+02 E-N=-1.231898168394D+03 KE= 2.866401986470D+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 -0.000032780 -0.000016220 -0.000012772 2 1 0.000002757 0.000003253 -0.000000359 3 1 -0.000000442 0.000000847 -0.000000737 4 1 0.000005405 0.000001907 0.000005962 5 6 -0.000008542 -0.000004598 0.000014780 6 1 -0.000001227 0.000000543 -0.000004961 7 1 0.000000903 -0.000001457 0.000001258 8 1 0.000001722 0.000003580 -0.000003425 9 6 0.000021649 0.000015431 0.000011340 10 1 -0.000006435 -0.000005548 -0.000002889 11 1 -0.000011496 -0.000003445 0.000001716 12 6 0.000000244 -0.000035219 0.000003870 13 1 -0.000002000 0.000000130 0.000004244 14 1 0.000001339 0.000010305 -0.000005828 15 1 0.000003464 0.000000142 0.000004188 16 7 0.000026662 0.000032321 -0.000016145 17 8 0.000003153 0.000003300 -0.000002688 18 1 -0.000004374 -0.000005273 0.000002444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035219 RMS 0.000011029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027298 RMS 0.000005671 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 0.02040 Eigenvalues --- 0.04607 0.04792 0.04922 0.05252 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 --- 0.22172 0.27419 0.31430 0.31918 0.31988 Eigenvalues --- 0.34337 0.34485 0.34669 0.34721 0.34733 Eigenvalues --- 0.34750 0.34792 0.34806 0.34808 0.34933 Eigenvalues --- 0.34960 0.50280 0.54043 RFO step: Lambda=-3.04221819D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034621 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06111 0.00000 0.00000 -0.00001 -0.00001 2.06110 R2 2.06014 0.00000 0.00000 0.00000 0.00000 2.06015 R3 2.06131 -0.00001 0.00000 -0.00002 -0.00002 2.06129 R4 2.84166 0.00003 0.00000 0.00009 0.00009 2.84175 R5 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R6 2.05739 0.00000 0.00000 0.00000 0.00000 2.05740 R7 2.05991 0.00000 0.00000 -0.00001 -0.00001 2.05990 R8 2.85199 0.00001 0.00000 0.00003 0.00003 2.85202 R9 2.06765 0.00000 0.00000 0.00001 0.00001 2.06765 R10 2.06519 0.00000 0.00000 0.00001 0.00001 2.06520 R11 2.93428 0.00000 0.00000 -0.00001 -0.00001 2.93426 R12 2.59584 0.00000 0.00000 0.00000 0.00000 2.59583 R13 2.05988 0.00000 0.00000 0.00001 0.00001 2.05989 R14 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R15 2.06215 0.00000 0.00000 -0.00001 -0.00001 2.06214 R16 2.84294 -0.00003 0.00000 -0.00008 -0.00008 2.84286 R17 1.82692 -0.00001 0.00000 -0.00001 -0.00001 1.82691 A1 1.91450 0.00000 0.00000 0.00003 0.00003 1.91453 A2 1.92139 0.00000 0.00000 0.00001 0.00001 1.92140 A3 1.90468 0.00000 0.00000 -0.00001 -0.00001 1.90467 A4 1.91573 0.00000 0.00000 0.00002 0.00002 1.91574 A5 1.90013 0.00000 0.00000 0.00002 0.00002 1.90015 A6 1.90721 -0.00001 0.00000 -0.00007 -0.00007 1.90714 A7 1.92061 0.00000 0.00000 0.00001 0.00001 1.92062 A8 1.92035 0.00001 0.00000 0.00003 0.00003 1.92038 A9 1.89871 -0.00001 0.00000 -0.00005 -0.00005 1.89866 A10 1.93278 0.00000 0.00000 0.00001 0.00001 1.93279 A11 1.89318 0.00000 0.00000 0.00002 0.00002 1.89321 A12 1.89751 0.00000 0.00000 -0.00003 -0.00003 1.89749 A13 1.92559 0.00000 0.00000 -0.00003 -0.00003 1.92556 A14 1.84945 0.00000 0.00000 -0.00003 -0.00003 1.84943 A15 2.00112 0.00000 0.00000 0.00005 0.00005 2.00117 A16 1.83251 -0.00001 0.00000 -0.00011 -0.00011 1.83240 A17 1.91733 0.00001 0.00000 0.00006 0.00006 1.91739 A18 1.92940 0.00001 0.00000 0.00004 0.00004 1.92944 A19 1.91767 0.00000 0.00000 -0.00002 -0.00002 1.91766 A20 1.91480 0.00000 0.00000 0.00001 0.00001 1.91481 A21 1.90056 0.00000 0.00000 -0.00003 -0.00003 1.90053 A22 1.93025 -0.00001 0.00000 -0.00006 -0.00006 1.93019 A23 1.89662 0.00002 0.00000 0.00010 0.00010 1.89673 A24 1.90354 0.00000 0.00000 -0.00001 -0.00001 1.90353 A25 1.92231 0.00000 0.00000 -0.00006 -0.00006 1.92226 A26 1.89219 0.00000 0.00000 0.00002 0.00002 1.89222 A27 1.92219 0.00000 0.00000 -0.00001 -0.00001 1.92218 A28 1.89794 0.00000 0.00000 0.00000 0.00000 1.89794 A29 1.91286 0.00000 0.00000 0.00000 0.00000 1.91286 A30 1.91607 0.00000 0.00000 0.00004 0.00004 1.91611 A31 1.94506 0.00000 0.00000 -0.00003 -0.00003 1.94503 D1 -1.06127 0.00000 0.00000 -0.00014 -0.00014 -1.06141 D2 1.01342 0.00000 0.00000 -0.00015 -0.00015 1.01327 D3 3.11012 0.00000 0.00000 -0.00009 -0.00009 3.11003 D4 1.02791 0.00000 0.00000 -0.00010 -0.00010 1.02781 D5 3.10261 0.00000 0.00000 -0.00011 -0.00011 3.10249 D6 -1.08388 0.00000 0.00000 -0.00005 -0.00005 -1.08393 D7 3.12009 0.00000 0.00000 -0.00010 -0.00010 3.11998 D8 -1.08841 0.00000 0.00000 -0.00012 -0.00012 -1.08852 D9 1.00829 0.00000 0.00000 -0.00006 -0.00006 1.00824 D10 0.96604 0.00000 0.00000 -0.00046 -0.00046 0.96558 D11 -1.10514 0.00000 0.00000 -0.00045 -0.00045 -1.10559 D12 3.08341 0.00000 0.00000 -0.00051 -0.00051 3.08290 D13 3.05504 0.00000 0.00000 -0.00046 -0.00046 3.05458 D14 0.98386 0.00000 0.00000 -0.00045 -0.00045 0.98340 D15 -1.11078 0.00000 0.00000 -0.00051 -0.00051 -1.11129 D16 -1.12517 0.00000 0.00000 -0.00045 -0.00045 -1.12562 D17 3.08684 0.00000 0.00000 -0.00044 -0.00044 3.08639 D18 0.99220 0.00000 0.00000 -0.00050 -0.00050 0.99170 D19 0.98757 0.00000 0.00000 -0.00062 -0.00062 0.98694 D20 3.07759 -0.00001 0.00000 -0.00068 -0.00068 3.07691 D21 -1.11295 -0.00001 0.00000 -0.00065 -0.00065 -1.11360 D22 -1.05079 0.00000 0.00000 -0.00052 -0.00052 -1.05131 D23 1.03923 0.00000 0.00000 -0.00057 -0.00057 1.03866 D24 3.13188 0.00000 0.00000 -0.00055 -0.00055 3.13133 D25 -3.11757 0.00000 0.00000 -0.00055 -0.00055 -3.11812 D26 -1.02755 0.00000 0.00000 -0.00060 -0.00060 -1.02815 D27 1.06510 0.00000 0.00000 -0.00058 -0.00058 1.06452 D28 0.27540 0.00000 0.00000 0.00000 0.00000 0.27540 D29 2.45533 0.00001 0.00000 0.00004 0.00004 2.45537 D30 -1.81353 0.00000 0.00000 -0.00003 -0.00003 -1.81356 D31 1.05631 0.00000 0.00000 0.00029 0.00029 1.05660 D32 -1.06113 0.00000 0.00000 0.00037 0.00037 -1.06076 D33 3.13853 0.00000 0.00000 0.00034 0.00034 3.13887 D34 -3.13834 0.00000 0.00000 0.00032 0.00032 -3.13803 D35 1.02740 0.00000 0.00000 0.00039 0.00039 1.02780 D36 -1.05613 0.00000 0.00000 0.00036 0.00036 -1.05576 D37 -1.03282 0.00000 0.00000 0.00030 0.00030 -1.03252 D38 3.13293 0.00000 0.00000 0.00038 0.00038 3.13331 D39 1.04940 0.00000 0.00000 0.00035 0.00035 1.04975 Item Value Threshold Converged? Maximum Force 0.000027 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.001284 0.000060 NO RMS Displacement 0.000346 0.000040 NO Predicted change in Energy=-1.521100D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.570862 -0.570285 -0.742285 2 1 0 -1.536203 -1.658115 -0.671373 3 1 0 -2.492716 -0.201929 -0.291735 4 1 0 -1.521868 -0.261204 -1.787218 5 6 0 -0.465110 -0.381326 1.458490 6 1 0 -0.524126 -1.468045 1.528055 7 1 0 0.437178 -0.024271 1.952165 8 1 0 -1.352454 0.069950 1.902549 9 6 0 0.905120 -0.565950 -0.611108 10 1 0 0.873391 -0.315301 -1.675693 11 1 0 0.829207 -1.647422 -0.473306 12 6 0 -0.401171 1.509188 -0.118194 13 1 0 -1.323707 1.897280 0.313684 14 1 0 0.456364 1.903253 0.425126 15 1 0 -0.345445 1.782067 -1.173292 16 7 0 -0.400070 0.009639 0.002238 17 8 0 2.004708 -0.086329 0.058069 18 1 0 2.456676 0.600043 -0.451090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090690 0.000000 3 H 1.090182 1.783121 0.000000 4 H 1.090788 1.787925 1.783965 0.000000 5 C 2.470182 2.704394 2.684522 3.415522 0.000000 6 H 2.656326 2.428561 2.964799 3.666468 1.090541 7 H 3.404469 3.666964 3.694716 4.228118 1.088727 8 H 2.729973 3.105648 2.487770 3.708470 1.090054 9 C 2.479458 2.675166 3.432171 2.714107 2.488946 10 H 2.628809 2.935635 3.641273 2.398464 3.408672 11 H 2.644409 2.373711 3.627339 3.029111 2.647658 12 C 2.466145 3.409708 2.707877 2.678785 2.462532 13 H 2.695372 3.695447 2.477860 3.018628 2.690690 14 H 3.404538 4.225633 3.693610 3.673247 2.671378 15 H 2.687187 3.674871 3.053548 2.436357 3.408940 16 N 1.503788 2.127428 2.123758 2.129305 1.509223 17 O 3.695873 3.942163 4.512488 3.984019 2.854506 18 H 4.204227 4.592482 5.016477 4.284367 3.625799 6 7 8 9 10 6 H 0.000000 7 H 1.785625 0.000000 8 H 1.786562 1.792797 0.000000 9 C 2.726267 2.661344 3.437947 0.000000 10 H 3.680472 3.665561 4.231622 1.094154 0.000000 11 H 2.422629 2.944693 3.654272 1.092856 1.795058 12 C 3.404287 2.709375 2.657019 2.501111 2.716445 13 H 3.665983 3.078586 2.421663 3.448247 3.698699 14 H 3.680144 2.459180 2.969108 2.715166 3.083721 15 H 4.229945 3.693757 3.661449 2.719035 2.477281 16 N 2.127688 2.122345 2.126466 1.552745 2.131371 17 O 3.234965 2.459390 3.833675 1.373655 2.082844 18 H 4.132697 3.200590 4.508890 1.947428 2.200977 11 12 13 14 15 11 H 0.000000 12 C 3.406482 0.000000 13 H 4.221292 1.090049 0.000000 14 H 3.681506 1.088967 1.783565 0.000000 15 H 3.692043 1.091238 1.783639 1.792352 0.000000 16 N 2.117337 1.504378 2.124451 2.120870 2.127524 17 O 2.025136 2.892230 3.883090 2.547653 3.245054 18 H 2.774933 3.017392 4.069275 2.543100 3.125803 16 17 18 16 N 0.000000 17 O 2.407340 0.000000 18 H 2.952132 0.966760 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 -1.570902 -0.570146 -0.742395 2 1 0 -1.536465 -1.657972 -0.671316 3 1 0 -2.492744 -0.201542 -0.292021 4 1 0 -1.521711 -0.261231 -1.787369 5 6 0 -0.465402 -0.381074 1.458496 6 1 0 -0.524639 -1.467770 1.528216 7 1 0 0.436892 -0.024121 1.952235 8 1 0 -1.352715 0.070443 1.902372 9 6 0 0.905063 -0.566276 -0.610895 10 1 0 0.873522 -0.315780 -1.675522 11 1 0 0.828920 -1.647712 -0.472942 12 6 0 -0.400887 1.509192 -0.118463 13 1 0 -1.323403 1.897529 0.313237 14 1 0 0.456654 1.903171 0.424910 15 1 0 -0.344969 1.781902 -1.173595 16 7 0 -0.400095 0.009660 0.002194 17 8 0 2.004657 -0.086769 0.058354 18 1 0 2.456826 0.599439 -0.450848 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528621 2.6803005 2.6737164 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 284.9051356706 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 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000067 0.000063 0.000069 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -289.394707234 A.U. after 8 cycles NFock= 8 Conv=0.36D-09 -V/T= 2.0096 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 -0.000010085 -0.000005569 -0.000007963 2 1 0.000002046 0.000000547 0.000000290 3 1 0.000002471 0.000001051 0.000001616 4 1 0.000000661 0.000001036 0.000000491 5 6 -0.000003056 -0.000006889 0.000004812 6 1 -0.000001059 0.000000853 0.000000146 7 1 0.000001842 0.000004471 0.000000383 8 1 0.000001629 0.000000296 0.000000973 9 6 0.000004954 0.000000779 0.000003809 10 1 0.000001981 -0.000000551 -0.000000244 11 1 0.000001548 -0.000001245 -0.000001386 12 6 -0.000005369 -0.000013118 -0.000000088 13 1 0.000000706 0.000001935 -0.000001701 14 1 -0.000000252 -0.000000041 0.000000001 15 1 0.000002727 0.000002407 -0.000001172 16 7 0.000008285 0.000021799 -0.000000252 17 8 -0.000008638 -0.000007611 -0.000000254 18 1 -0.000000390 -0.000000150 0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021799 RMS 0.000004851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010208 RMS 0.000002498 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.97D-08 DEPred=-1.52D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 2.53D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.00287 0.00306 0.00426 0.02040 Eigenvalues --- 0.04539 0.04792 0.04834 0.05205 0.05810 Eigenvalues --- 0.05847 0.05862 0.05886 0.05891 0.05926 Eigenvalues --- 0.06395 0.11098 0.13764 0.14345 0.14467 Eigenvalues --- 0.15232 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16636 Eigenvalues --- 0.22443 0.27435 0.28879 0.31540 0.31960 Eigenvalues --- 0.34333 0.34474 0.34691 0.34699 0.34731 Eigenvalues --- 0.34751 0.34795 0.34797 0.34817 0.34932 Eigenvalues --- 0.35010 0.50477 0.54030 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.47537113D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.74832 0.25168 Iteration 1 RMS(Cart)= 0.00020333 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R2 2.06015 0.00000 0.00000 0.00000 0.00000 2.06014 R3 2.06129 0.00000 0.00000 -0.00001 0.00000 2.06129 R4 2.84175 0.00001 -0.00002 0.00006 0.00004 2.84178 R5 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R6 2.05740 0.00000 0.00000 0.00001 0.00001 2.05740 R7 2.05990 0.00000 0.00000 -0.00001 0.00000 2.05990 R8 2.85202 0.00001 -0.00001 0.00003 0.00002 2.85204 R9 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R10 2.06520 0.00000 0.00000 0.00001 0.00000 2.06520 R11 2.93426 0.00000 0.00000 0.00000 0.00000 2.93426 R12 2.59583 -0.00001 0.00000 -0.00002 -0.00002 2.59582 R13 2.05989 0.00000 0.00000 0.00000 0.00000 2.05990 R14 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R15 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R16 2.84286 -0.00001 0.00002 -0.00006 -0.00004 2.84283 R17 1.82691 0.00000 0.00000 -0.00001 0.00000 1.82691 A1 1.91453 0.00000 -0.00001 0.00002 0.00002 1.91454 A2 1.92140 0.00000 0.00000 0.00002 0.00001 1.92142 A3 1.90467 0.00000 0.00000 -0.00002 -0.00001 1.90465 A4 1.91574 0.00000 0.00000 0.00002 0.00001 1.91576 A5 1.90015 0.00000 -0.00001 -0.00001 -0.00002 1.90014 A6 1.90714 0.00000 0.00002 -0.00003 -0.00001 1.90713 A7 1.92062 0.00000 0.00000 0.00002 0.00001 1.92063 A8 1.92038 0.00000 -0.00001 0.00002 0.00001 1.92039 A9 1.89866 0.00000 0.00001 -0.00001 0.00000 1.89866 A10 1.93279 0.00000 0.00000 -0.00001 -0.00001 1.93278 A11 1.89321 0.00000 -0.00001 -0.00001 -0.00002 1.89319 A12 1.89749 0.00000 0.00001 0.00000 0.00001 1.89749 A13 1.92556 0.00000 0.00001 -0.00002 -0.00001 1.92554 A14 1.84943 0.00000 0.00001 0.00000 0.00001 1.84944 A15 2.00117 0.00000 -0.00001 0.00004 0.00002 2.00120 A16 1.83240 0.00000 0.00003 -0.00004 -0.00001 1.83239 A17 1.91739 0.00000 -0.00001 0.00001 -0.00001 1.91738 A18 1.92944 0.00000 -0.00001 0.00001 0.00000 1.92944 A19 1.91766 0.00000 0.00000 -0.00001 -0.00001 1.91765 A20 1.91481 0.00000 0.00000 0.00000 0.00000 1.91481 A21 1.90053 0.00000 0.00001 0.00000 0.00001 1.90054 A22 1.93019 0.00000 0.00001 -0.00004 -0.00002 1.93016 A23 1.89673 0.00000 -0.00003 0.00004 0.00001 1.89674 A24 1.90353 0.00000 0.00000 0.00001 0.00001 1.90354 A25 1.92226 0.00000 0.00001 -0.00002 -0.00001 1.92225 A26 1.89222 0.00000 -0.00001 0.00000 0.00000 1.89221 A27 1.92218 0.00000 0.00000 -0.00001 0.00000 1.92218 A28 1.89794 0.00000 0.00000 -0.00002 -0.00002 1.89792 A29 1.91286 0.00000 0.00000 0.00000 0.00001 1.91287 A30 1.91611 0.00000 -0.00001 0.00004 0.00003 1.91614 A31 1.94503 0.00000 0.00001 -0.00002 -0.00001 1.94502 D1 -1.06141 0.00000 0.00003 -0.00018 -0.00014 -1.06155 D2 1.01327 0.00000 0.00004 -0.00022 -0.00018 1.01309 D3 3.11003 0.00000 0.00002 -0.00017 -0.00014 3.10989 D4 1.02781 0.00000 0.00002 -0.00017 -0.00014 1.02767 D5 3.10249 0.00000 0.00003 -0.00021 -0.00018 3.10231 D6 -1.08393 0.00000 0.00001 -0.00016 -0.00014 -1.08407 D7 3.11998 0.00000 0.00003 -0.00017 -0.00014 3.11984 D8 -1.08852 0.00000 0.00003 -0.00021 -0.00018 -1.08870 D9 1.00824 0.00000 0.00001 -0.00016 -0.00014 1.00810 D10 0.96558 0.00000 0.00012 -0.00014 -0.00003 0.96556 D11 -1.10559 0.00000 0.00011 -0.00012 -0.00001 -1.10560 D12 3.08290 0.00000 0.00013 -0.00016 -0.00003 3.08287 D13 3.05458 0.00000 0.00012 -0.00014 -0.00002 3.05455 D14 0.98340 0.00000 0.00011 -0.00012 0.00000 0.98340 D15 -1.11129 0.00000 0.00013 -0.00016 -0.00003 -1.11132 D16 -1.12562 0.00000 0.00011 -0.00016 -0.00004 -1.12566 D17 3.08639 0.00000 0.00011 -0.00013 -0.00002 3.08637 D18 0.99170 0.00000 0.00013 -0.00017 -0.00005 0.99165 D19 0.98694 0.00000 0.00016 0.00023 0.00039 0.98733 D20 3.07691 0.00000 0.00017 0.00020 0.00037 3.07728 D21 -1.11360 0.00000 0.00016 0.00021 0.00038 -1.11322 D22 -1.05131 0.00000 0.00013 0.00027 0.00040 -1.05091 D23 1.03866 0.00000 0.00014 0.00024 0.00038 1.03904 D24 3.13133 0.00000 0.00014 0.00025 0.00039 3.13172 D25 -3.11812 0.00000 0.00014 0.00028 0.00042 -3.11770 D26 -1.02815 0.00000 0.00015 0.00025 0.00040 -1.02776 D27 1.06452 0.00000 0.00014 0.00026 0.00041 1.06493 D28 0.27540 0.00000 0.00000 0.00003 0.00003 0.27542 D29 2.45537 0.00000 -0.00001 0.00003 0.00002 2.45539 D30 -1.81356 0.00000 0.00001 -0.00001 0.00000 -1.81356 D31 1.05660 0.00000 -0.00007 -0.00002 -0.00009 1.05651 D32 -1.06076 0.00000 -0.00009 0.00001 -0.00008 -1.06084 D33 3.13887 0.00000 -0.00009 0.00001 -0.00008 3.13879 D34 -3.13803 0.00000 -0.00008 -0.00001 -0.00009 -3.13812 D35 1.02780 0.00000 -0.00010 0.00002 -0.00008 1.02772 D36 -1.05576 0.00000 -0.00009 0.00002 -0.00007 -1.05583 D37 -1.03252 0.00000 -0.00008 -0.00003 -0.00010 -1.03262 D38 3.13331 0.00000 -0.00010 0.00000 -0.00010 3.13321 D39 1.04975 0.00000 -0.00009 0.00000 -0.00009 1.04966 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000862 0.000060 NO RMS Displacement 0.000203 0.000040 NO Predicted change in Energy=-4.462188D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.570895 -0.570329 -0.742248 2 1 0 -1.536094 -1.658159 -0.671419 3 1 0 -2.492731 -0.202103 -0.291556 4 1 0 -1.522041 -0.261154 -1.787158 5 6 0 -0.465024 -0.381256 1.458478 6 1 0 -0.524021 -1.467973 1.528074 7 1 0 0.437295 -0.024162 1.952078 8 1 0 -1.352337 0.070030 1.902585 9 6 0 0.905106 -0.565923 -0.611168 10 1 0 0.873528 -0.314988 -1.675692 11 1 0 0.829021 -1.647423 -0.473674 12 6 0 -0.401245 1.509199 -0.118280 13 1 0 -1.323814 1.897267 0.313551 14 1 0 0.456248 1.903341 0.425050 15 1 0 -0.345484 1.782058 -1.173382 16 7 0 -0.400071 0.009673 0.002200 17 8 0 2.004677 -0.086657 0.058276 18 1 0 2.456794 0.599800 -0.450633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090688 0.000000 3 H 1.090181 1.783129 0.000000 4 H 1.090786 1.787930 1.783971 0.000000 5 C 2.470201 2.704466 2.684458 3.415532 0.000000 6 H 2.656327 2.428628 2.964675 3.666499 1.090540 7 H 3.404485 3.667008 3.694673 4.228125 1.088732 8 H 2.730013 3.105785 2.487732 3.708461 1.090052 9 C 2.479473 2.675083 3.432174 2.714199 2.488934 10 H 2.629015 2.935805 3.641466 2.398764 3.408685 11 H 2.644213 2.373392 3.627142 3.028939 2.647818 12 C 2.466142 3.409692 2.707932 2.678709 2.462530 13 H 2.695328 3.695441 2.477878 3.018451 2.690733 14 H 3.404547 4.225630 3.693630 3.673217 2.671347 15 H 2.687236 3.674862 3.053717 2.436333 3.408945 16 N 1.503807 2.127434 2.123763 2.129311 1.509234 17 O 3.695875 3.941970 4.512470 3.984195 2.854256 18 H 4.204346 4.592416 5.016588 4.284701 3.625493 6 7 8 9 10 6 H 0.000000 7 H 1.785636 0.000000 8 H 1.786566 1.792792 0.000000 9 C 2.726253 2.661312 3.437941 0.000000 10 H 3.680575 3.665459 4.231640 1.094156 0.000000 11 H 2.422792 2.944944 3.654391 1.092858 1.795052 12 C 3.404278 2.709378 2.657006 2.501123 2.716290 13 H 3.666002 3.078663 2.421701 3.448259 3.698576 14 H 3.680128 2.459154 2.969026 2.715231 3.083540 15 H 4.229946 3.693735 3.661471 2.719021 2.477076 16 N 2.127696 2.122345 2.126479 1.552746 2.131380 17 O 3.234603 2.459081 3.833480 1.373646 2.082853 18 H 4.132340 3.200114 4.508633 1.947413 2.200986 11 12 13 14 15 11 H 0.000000 12 C 3.406482 0.000000 13 H 4.221285 1.090050 0.000000 14 H 3.681656 1.088968 1.783561 0.000000 15 H 3.691937 1.091238 1.783640 1.792337 0.000000 16 N 2.117332 1.504358 2.124441 2.120864 2.127516 17 O 2.025124 2.892470 3.883293 2.547988 3.245356 18 H 2.774922 3.017590 4.069446 2.543270 3.126158 16 17 18 16 N 0.000000 17 O 2.407330 0.000000 18 H 2.952116 0.966759 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 -1.570934 -0.570804 -0.741859 2 1 0 -1.536185 -1.658584 -0.670259 3 1 0 -2.492757 -0.202214 -0.291437 4 1 0 -1.522055 -0.262372 -1.786988 5 6 0 -0.465073 -0.380221 1.458741 6 1 0 -0.524122 -1.466886 1.529108 7 1 0 0.437258 -0.022820 1.952096 8 1 0 -1.352368 0.071422 1.902520 9 6 0 0.905067 -0.566421 -0.610760 10 1 0 0.873509 -0.316240 -1.675462 11 1 0 0.828929 -1.647821 -0.472500 12 6 0 -0.401190 1.509111 -0.119357 13 1 0 -1.323745 1.897529 0.312190 14 1 0 0.456316 1.903598 0.423701 15 1 0 -0.345408 1.781219 -1.174652 16 7 0 -0.400089 0.009671 0.002188 17 8 0 2.004654 -0.086733 0.058352 18 1 0 2.456808 0.599342 -0.451039 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528654 2.6803027 2.6737115 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 284.9051229128 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 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000288 -0.000053 -0.000057 Ang= 0.03 deg. 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. SCF Done: E(RB3LYP) = -289.394707237 A.U. after 7 cycles NFock= 7 Conv=0.67D-09 -V/T= 2.0096 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 -0.000001344 -0.000000622 -0.000003312 2 1 0.000000116 0.000000534 0.000000472 3 1 0.000001681 0.000001175 0.000000212 4 1 0.000000402 0.000000105 -0.000001325 5 6 0.000000179 -0.000002688 0.000003320 6 1 -0.000000395 0.000000598 0.000000587 7 1 -0.000001758 0.000000526 -0.000000606 8 1 -0.000000873 0.000000269 -0.000000650 9 6 -0.000002200 -0.000006112 0.000004164 10 1 0.000002002 0.000000155 0.000000487 11 1 0.000001889 -0.000000233 -0.000000355 12 6 -0.000003052 -0.000005705 -0.000001281 13 1 0.000001604 0.000002326 -0.000001289 14 1 0.000001245 -0.000000269 0.000001589 15 1 0.000001328 0.000001627 -0.000001225 16 7 0.000000937 0.000007080 0.000002657 17 8 -0.000003653 -0.000000035 -0.000004391 18 1 0.000001892 0.000001267 0.000000944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007080 RMS 0.000002242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003570 RMS 0.000001243 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.43D-09 DEPred=-4.46D-09 R= 5.45D-01 Trust test= 5.45D-01 RLast= 1.30D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00256 0.00289 0.00340 0.00509 0.02030 Eigenvalues --- 0.04569 0.04740 0.04830 0.05636 0.05763 Eigenvalues --- 0.05831 0.05878 0.05887 0.05889 0.05971 Eigenvalues --- 0.06393 0.11346 0.13487 0.13971 0.14468 Eigenvalues --- 0.14818 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16271 0.16962 Eigenvalues --- 0.22425 0.26011 0.27475 0.31624 0.31980 Eigenvalues --- 0.34334 0.34481 0.34689 0.34724 0.34740 Eigenvalues --- 0.34754 0.34792 0.34804 0.34846 0.34938 Eigenvalues --- 0.35108 0.49935 0.54137 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.71221 0.22018 0.06760 Iteration 1 RMS(Cart)= 0.00008268 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 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R2 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R3 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R4 2.84178 0.00000 -0.00002 0.00003 0.00001 2.84179 R5 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R6 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R7 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R8 2.85204 0.00000 -0.00001 0.00002 0.00001 2.85205 R9 2.06765 0.00000 0.00000 0.00000 0.00000 2.06766 R10 2.06520 0.00000 0.00000 0.00000 0.00000 2.06520 R11 2.93426 0.00000 0.00000 0.00000 0.00000 2.93427 R12 2.59582 0.00000 0.00000 -0.00001 -0.00001 2.59581 R13 2.05990 0.00000 0.00000 0.00000 0.00000 2.05989 R14 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R15 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R16 2.84283 0.00000 0.00002 -0.00003 -0.00001 2.84281 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.91454 0.00000 -0.00001 0.00001 0.00001 1.91455 A2 1.92142 0.00000 0.00000 0.00001 0.00001 1.92142 A3 1.90465 0.00000 0.00000 -0.00001 -0.00001 1.90465 A4 1.91576 0.00000 0.00000 0.00001 0.00001 1.91576 A5 1.90014 0.00000 0.00000 -0.00002 -0.00002 1.90012 A6 1.90713 0.00000 0.00001 -0.00001 0.00000 1.90713 A7 1.92063 0.00000 0.00000 0.00001 0.00000 1.92064 A8 1.92039 0.00000 0.00000 0.00001 0.00000 1.92039 A9 1.89866 0.00000 0.00000 0.00000 0.00000 1.89867 A10 1.93278 0.00000 0.00000 -0.00001 0.00000 1.93278 A11 1.89319 0.00000 0.00000 -0.00001 -0.00001 1.89318 A12 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A13 1.92554 0.00000 0.00001 -0.00001 0.00000 1.92554 A14 1.84944 0.00000 0.00000 0.00000 0.00000 1.84944 A15 2.00120 0.00000 -0.00001 -0.00001 -0.00002 2.00118 A16 1.83239 0.00000 0.00001 0.00001 0.00002 1.83242 A17 1.91738 0.00000 0.00000 0.00001 0.00001 1.91739 A18 1.92944 0.00000 0.00000 0.00000 -0.00001 1.92943 A19 1.91765 0.00000 0.00000 -0.00001 -0.00001 1.91764 A20 1.91481 0.00000 0.00000 0.00000 0.00000 1.91481 A21 1.90054 0.00000 0.00000 0.00002 0.00002 1.90056 A22 1.93016 0.00000 0.00001 -0.00002 -0.00001 1.93015 A23 1.89674 0.00000 -0.00001 0.00000 -0.00001 1.89673 A24 1.90354 0.00000 0.00000 0.00002 0.00001 1.90355 A25 1.92225 0.00000 0.00001 0.00000 0.00000 1.92225 A26 1.89221 0.00000 0.00000 -0.00001 -0.00001 1.89221 A27 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A28 1.89792 0.00000 0.00001 -0.00001 0.00000 1.89792 A29 1.91287 0.00000 0.00000 0.00001 0.00001 1.91287 A30 1.91614 0.00000 -0.00001 0.00001 0.00000 1.91614 A31 1.94502 0.00000 0.00000 0.00001 0.00001 1.94503 D1 -1.06155 0.00000 0.00005 -0.00005 0.00000 -1.06155 D2 1.01309 0.00000 0.00006 -0.00007 0.00000 1.01309 D3 3.10989 0.00000 0.00005 -0.00006 -0.00001 3.10988 D4 1.02767 0.00000 0.00005 -0.00005 -0.00001 1.02766 D5 3.10231 0.00000 0.00006 -0.00007 -0.00001 3.10230 D6 -1.08407 0.00000 0.00004 -0.00006 -0.00002 -1.08409 D7 3.11984 0.00000 0.00005 -0.00005 -0.00001 3.11983 D8 -1.08870 0.00000 0.00006 -0.00007 -0.00001 -1.08871 D9 1.00810 0.00000 0.00004 -0.00006 -0.00002 1.00808 D10 0.96556 0.00000 0.00004 0.00005 0.00009 0.96564 D11 -1.10560 0.00000 0.00003 0.00006 0.00010 -1.10550 D12 3.08287 0.00000 0.00004 0.00005 0.00009 3.08296 D13 3.05455 0.00000 0.00004 0.00005 0.00009 3.05464 D14 0.98340 0.00000 0.00003 0.00007 0.00010 0.98350 D15 -1.11132 0.00000 0.00004 0.00005 0.00010 -1.11123 D16 -1.12566 0.00000 0.00004 0.00004 0.00008 -1.12558 D17 3.08637 0.00000 0.00004 0.00005 0.00009 3.08646 D18 0.99165 0.00000 0.00005 0.00004 0.00009 0.99174 D19 0.98733 0.00000 -0.00007 -0.00006 -0.00013 0.98721 D20 3.07728 0.00000 -0.00006 -0.00007 -0.00013 3.07715 D21 -1.11322 0.00000 -0.00006 -0.00006 -0.00012 -1.11334 D22 -1.05091 0.00000 -0.00008 -0.00005 -0.00014 -1.05104 D23 1.03904 0.00000 -0.00007 -0.00007 -0.00014 1.03890 D24 3.13172 0.00000 -0.00008 -0.00005 -0.00013 3.13159 D25 -3.11770 0.00000 -0.00008 -0.00007 -0.00016 -3.11786 D26 -1.02776 0.00000 -0.00007 -0.00008 -0.00016 -1.02791 D27 1.06493 0.00000 -0.00008 -0.00007 -0.00015 1.06478 D28 0.27542 0.00000 -0.00001 0.00002 0.00001 0.27544 D29 2.45539 0.00000 -0.00001 0.00001 0.00000 2.45539 D30 -1.81356 0.00000 0.00000 0.00003 0.00003 -1.81353 D31 1.05651 0.00000 0.00001 -0.00008 -0.00007 1.05644 D32 -1.06084 0.00000 0.00000 -0.00008 -0.00008 -1.06092 D33 3.13879 0.00000 0.00000 -0.00008 -0.00008 3.13871 D34 -3.13812 0.00000 0.00000 -0.00008 -0.00008 -3.13819 D35 1.02772 0.00000 0.00000 -0.00008 -0.00008 1.02763 D36 -1.05583 0.00000 0.00000 -0.00008 -0.00009 -1.05592 D37 -1.03262 0.00000 0.00001 -0.00010 -0.00009 -1.03271 D38 3.13321 0.00000 0.00000 -0.00009 -0.00009 3.13312 D39 1.04966 0.00000 0.00000 -0.00010 -0.00010 1.04956 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000329 0.000060 NO RMS Displacement 0.000083 0.000040 NO Predicted change in Energy=-1.062049D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.570898 -0.570307 -0.742260 2 1 0 -1.536110 -1.658137 -0.671443 3 1 0 -2.492724 -0.202068 -0.291560 4 1 0 -1.522031 -0.261113 -1.787164 5 6 0 -0.465047 -0.381280 1.458492 6 1 0 -0.523972 -1.468001 1.528081 7 1 0 0.437231 -0.024123 1.952120 8 1 0 -1.352403 0.069945 1.902573 9 6 0 0.905101 -0.565950 -0.611149 10 1 0 0.873473 -0.315117 -1.675696 11 1 0 0.829077 -1.647442 -0.473553 12 6 0 -0.401214 1.509188 -0.118257 13 1 0 -1.323809 1.897285 0.313491 14 1 0 0.456238 1.903306 0.425161 15 1 0 -0.345341 1.782068 -1.173349 16 7 0 -0.400071 0.009669 0.002215 17 8 0 2.004677 -0.086559 0.058186 18 1 0 2.456734 0.599878 -0.450807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090688 0.000000 3 H 1.090180 1.783131 0.000000 4 H 1.090786 1.787934 1.783975 0.000000 5 C 2.470212 2.704471 2.684450 3.415544 0.000000 6 H 2.656381 2.428679 2.964737 3.666545 1.090539 7 H 3.404495 3.667037 3.694645 4.228134 1.088731 8 H 2.729983 3.105732 2.487678 3.708441 1.090052 9 C 2.479472 2.675074 3.432166 2.714204 2.488940 10 H 2.628950 2.935698 3.641415 2.398704 3.408688 11 H 2.644297 2.373476 3.627202 3.029058 2.647777 12 C 2.466139 3.409686 2.707923 2.678704 2.462536 13 H 2.695306 3.695429 2.477849 3.018399 2.690792 14 H 3.404543 4.225620 3.693598 3.673233 2.671306 15 H 2.687284 3.674895 3.053785 2.436382 3.408958 16 N 1.503812 2.127434 2.123754 2.129318 1.509241 17 O 3.695871 3.942003 4.512458 3.984150 2.854340 18 H 4.204296 4.592398 5.016534 4.284592 3.625590 6 7 8 9 10 6 H 0.000000 7 H 1.785638 0.000000 8 H 1.786566 1.792790 0.000000 9 C 2.726216 2.661358 3.437948 0.000000 10 H 3.680514 3.665520 4.231644 1.094156 0.000000 11 H 2.422701 2.944927 3.654347 1.092858 1.795052 12 C 3.404285 2.709334 2.657054 2.501120 2.716346 13 H 3.666077 3.078665 2.421812 3.448264 3.698600 14 H 3.680076 2.459054 2.969031 2.715261 3.083681 15 H 4.229962 3.693684 3.661535 2.718981 2.477104 16 N 2.127705 2.122345 2.126484 1.552748 2.131381 17 O 3.234662 2.459222 3.833568 1.373642 2.082836 18 H 4.132400 3.200286 4.508742 1.947416 2.200973 11 12 13 14 15 11 H 0.000000 12 C 3.406489 0.000000 13 H 4.221309 1.090049 0.000000 14 H 3.681645 1.088969 1.783556 0.000000 15 H 3.691952 1.091240 1.783639 1.792334 0.000000 16 N 2.117351 1.504352 2.124448 2.120852 2.127521 17 O 2.025126 2.892378 3.883251 2.547920 3.245154 18 H 2.774929 3.017499 4.069389 2.543272 3.125902 16 17 18 16 N 0.000000 17 O 2.407323 0.000000 18 H 2.952103 0.966760 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 -1.570926 -0.570419 -0.742174 2 1 0 -1.536240 -1.658231 -0.671029 3 1 0 -2.492744 -0.201962 -0.291635 4 1 0 -1.521972 -0.261542 -1.787168 5 6 0 -0.465181 -0.380834 1.458584 6 1 0 -0.524208 -1.467528 1.528494 7 1 0 0.437101 -0.023610 1.952155 8 1 0 -1.352522 0.070604 1.902480 9 6 0 0.905066 -0.566245 -0.610926 10 1 0 0.873521 -0.315728 -1.675549 11 1 0 0.828937 -1.647690 -0.473010 12 6 0 -0.401089 1.509158 -0.118726 13 1 0 -1.323674 1.897467 0.312854 14 1 0 0.456367 1.903361 0.424622 15 1 0 -0.345133 1.781717 -1.173897 16 7 0 -0.400089 0.009674 0.002193 17 8 0 2.004648 -0.086753 0.058328 18 1 0 2.456795 0.599491 -0.450845 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528451 2.6803037 2.6737209 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 284.9050613364 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 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000208 0.000019 0.000018 Ang= -0.02 deg. 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. SCF Done: E(RB3LYP) = -289.394707236 A.U. after 6 cycles NFock= 6 Conv=0.68D-09 -V/T= 2.0096 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 0.000000497 0.000000245 0.000000001 2 1 -0.000000368 0.000000010 -0.000000027 3 1 0.000000187 0.000000384 -0.000000640 4 1 0.000000463 0.000000077 -0.000000604 5 6 0.000000542 0.000000281 -0.000000127 6 1 -0.000000879 0.000000559 -0.000000037 7 1 -0.000000879 -0.000000178 -0.000000194 8 1 -0.000001009 0.000000809 -0.000000323 9 6 -0.000000906 -0.000000506 0.000000102 10 1 0.000000495 -0.000000452 0.000000180 11 1 0.000000229 0.000000417 0.000000870 12 6 0.000001076 -0.000000906 0.000000378 13 1 0.000000439 0.000000378 -0.000000920 14 1 0.000000436 0.000000060 0.000000213 15 1 0.000000392 0.000000079 -0.000000742 16 7 -0.000001447 0.000000076 0.000000510 17 8 0.000000205 -0.000001332 0.000000286 18 1 0.000000527 -0.000000001 0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001447 RMS 0.000000581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000969 RMS 0.000000266 Search for a local minimum. Step number 4 out of a maximum of 97 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= 1.12D-09 DEPred=-1.06D-09 R=-1.06D+00 Trust test=-1.06D+00 RLast= 5.63D-04 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 Eigenvalues --- 0.00255 0.00307 0.00340 0.00512 0.01996 Eigenvalues --- 0.04608 0.04789 0.04830 0.05651 0.05815 Eigenvalues --- 0.05845 0.05876 0.05884 0.05887 0.06077 Eigenvalues --- 0.06405 0.11258 0.13587 0.13824 0.14472 Eigenvalues --- 0.14656 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16177 0.16754 Eigenvalues --- 0.22467 0.26047 0.27470 0.31807 0.31960 Eigenvalues --- 0.34336 0.34503 0.34664 0.34715 0.34736 Eigenvalues --- 0.34750 0.34788 0.34805 0.34841 0.34929 Eigenvalues --- 0.35063 0.50070 0.54070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.93715 0.03830 0.01361 0.01094 Iteration 1 RMS(Cart)= 0.00001026 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 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R2 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R3 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R4 2.84179 0.00000 0.00000 0.00000 0.00000 2.84179 R5 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R6 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R7 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R8 2.85205 0.00000 0.00000 0.00000 0.00000 2.85205 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 2.93427 0.00000 0.00000 0.00000 0.00000 2.93427 R12 2.59581 0.00000 0.00000 0.00000 0.00000 2.59581 R13 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R14 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R15 2.06214 0.00000 0.00000 0.00000 0.00000 2.06215 R16 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A2 1.92142 0.00000 0.00000 0.00000 0.00000 1.92142 A3 1.90465 0.00000 0.00000 0.00000 0.00000 1.90465 A4 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A5 1.90012 0.00000 0.00000 0.00000 0.00000 1.90012 A6 1.90713 0.00000 0.00000 0.00000 0.00000 1.90714 A7 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A8 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A9 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A10 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A11 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A12 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A13 1.92554 0.00000 0.00000 0.00000 0.00000 1.92554 A14 1.84944 0.00000 0.00000 0.00000 0.00000 1.84944 A15 2.00118 0.00000 0.00000 0.00000 0.00000 2.00118 A16 1.83242 0.00000 0.00000 0.00000 0.00000 1.83242 A17 1.91739 0.00000 0.00000 0.00000 -0.00001 1.91739 A18 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A19 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A20 1.91481 0.00000 0.00000 0.00000 0.00000 1.91480 A21 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A22 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A24 1.90355 0.00000 0.00000 0.00000 0.00000 1.90355 A25 1.92225 0.00000 0.00000 0.00000 0.00000 1.92225 A26 1.89221 0.00000 0.00000 0.00000 0.00000 1.89221 A27 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A28 1.89792 0.00000 0.00000 0.00000 0.00000 1.89792 A29 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A30 1.91614 0.00000 0.00000 0.00000 -0.00001 1.91614 A31 1.94503 0.00000 0.00000 0.00001 0.00001 1.94504 D1 -1.06155 0.00000 0.00001 0.00001 0.00001 -1.06154 D2 1.01309 0.00000 0.00001 0.00001 0.00002 1.01310 D3 3.10988 0.00000 0.00001 0.00001 0.00001 3.10989 D4 1.02766 0.00000 0.00000 0.00001 0.00001 1.02768 D5 3.10230 0.00000 0.00001 0.00001 0.00001 3.10232 D6 -1.08409 0.00000 0.00001 0.00000 0.00001 -1.08408 D7 3.11983 0.00000 0.00001 0.00001 0.00001 3.11985 D8 -1.08871 0.00000 0.00001 0.00001 0.00001 -1.08870 D9 1.00808 0.00000 0.00001 0.00000 0.00001 1.00809 D10 0.96564 0.00000 0.00000 -0.00002 -0.00002 0.96562 D11 -1.10550 0.00000 0.00000 -0.00002 -0.00002 -1.10552 D12 3.08296 0.00000 0.00000 -0.00002 -0.00002 3.08294 D13 3.05464 0.00000 0.00000 -0.00002 -0.00002 3.05462 D14 0.98350 0.00000 0.00000 -0.00002 -0.00002 0.98348 D15 -1.11123 0.00000 0.00000 -0.00002 -0.00002 -1.11124 D16 -1.12558 0.00000 0.00000 -0.00002 -0.00002 -1.12560 D17 3.08646 0.00000 0.00000 -0.00002 -0.00002 3.08644 D18 0.99174 0.00000 0.00000 -0.00002 -0.00002 0.99172 D19 0.98721 0.00000 0.00001 0.00000 0.00001 0.98721 D20 3.07715 0.00000 0.00001 0.00000 0.00001 3.07716 D21 -1.11334 0.00000 0.00001 0.00000 0.00001 -1.11334 D22 -1.05104 0.00000 0.00000 0.00000 0.00000 -1.05104 D23 1.03890 0.00000 0.00001 0.00000 0.00000 1.03890 D24 3.13159 0.00000 0.00000 0.00000 0.00000 3.13159 D25 -3.11786 0.00000 0.00001 0.00000 0.00001 -3.11785 D26 -1.02791 0.00000 0.00001 0.00000 0.00001 -1.02790 D27 1.06478 0.00000 0.00001 0.00000 0.00001 1.06479 D28 0.27544 0.00000 0.00000 0.00002 0.00001 0.27545 D29 2.45539 0.00000 0.00000 0.00001 0.00001 2.45540 D30 -1.81353 0.00000 0.00000 0.00001 0.00001 -1.81352 D31 1.05644 0.00000 0.00000 -0.00001 -0.00001 1.05643 D32 -1.06092 0.00000 0.00000 -0.00001 -0.00001 -1.06093 D33 3.13871 0.00000 0.00000 -0.00001 -0.00001 3.13870 D34 -3.13819 0.00000 0.00000 -0.00001 -0.00001 -3.13820 D35 1.02763 0.00000 0.00000 -0.00001 -0.00001 1.02762 D36 -1.05592 0.00000 0.00000 -0.00001 -0.00001 -1.05593 D37 -1.03271 0.00000 0.00000 -0.00001 0.00000 -1.03271 D38 3.13312 0.00000 0.00000 -0.00001 -0.00001 3.13311 D39 1.04956 0.00000 0.00000 -0.00001 0.00000 1.04956 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000034 0.000060 YES RMS Displacement 0.000010 0.000040 YES Predicted change in Energy=-3.288161D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0907 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0908 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5038 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0905 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0887 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0901 -DE/DX = 0.0 ! ! R8 R(5,16) 1.5092 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0942 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0929 -DE/DX = 0.0 ! ! R11 R(9,16) 1.5527 -DE/DX = 0.0 ! ! R12 R(9,17) 1.3736 -DE/DX = 0.0 ! ! R13 R(12,13) 1.09 -DE/DX = 0.0 ! ! R14 R(12,14) 1.089 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0912 -DE/DX = 0.0 ! ! R16 R(12,16) 1.5044 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9668 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.6954 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0894 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.1282 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.7651 -DE/DX = 0.0 ! ! A5 A(3,1,16) 108.8688 -DE/DX = 0.0 ! ! A6 A(4,1,16) 109.2708 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0444 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0303 -DE/DX = 0.0 ! ! A9 A(6,5,16) 108.7856 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.7402 -DE/DX = 0.0 ! ! A11 A(7,5,16) 108.4713 -DE/DX = 0.0 ! ! A12 A(8,5,16) 108.7184 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.3254 -DE/DX = 0.0 ! ! A14 A(10,9,16) 105.9649 -DE/DX = 0.0 ! ! A15 A(10,9,17) 114.659 -DE/DX = 0.0 ! ! A16 A(11,9,16) 104.9898 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.8585 -DE/DX = 0.0 ! ! A18 A(16,9,17) 110.5482 -DE/DX = 0.0 ! ! A19 A(13,12,14) 109.8725 -DE/DX = 0.0 ! ! A20 A(13,12,15) 109.7103 -DE/DX = 0.0 ! ! A21 A(13,12,16) 108.8939 -DE/DX = 0.0 ! ! A22 A(14,12,15) 110.5896 -DE/DX = 0.0 ! ! A23 A(14,12,16) 108.6748 -DE/DX = 0.0 ! ! A24 A(15,12,16) 109.0656 -DE/DX = 0.0 ! ! A25 A(1,16,5) 110.1368 -DE/DX = 0.0 ! ! A26 A(1,16,9) 108.4155 -DE/DX = 0.0 ! ! A27 A(1,16,12) 110.1327 -DE/DX = 0.0 ! ! A28 A(5,16,9) 108.7426 -DE/DX = 0.0 ! ! A29 A(5,16,12) 109.5995 -DE/DX = 0.0 ! ! A30 A(9,16,12) 109.7869 -DE/DX = 0.0 ! ! A31 A(9,17,18) 111.442 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) -60.8225 -DE/DX = 0.0 ! ! D2 D(2,1,16,9) 58.0456 -DE/DX = 0.0 ! ! D3 D(2,1,16,12) 178.1829 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) 58.8809 -DE/DX = 0.0 ! ! D5 D(3,1,16,9) 177.749 -DE/DX = 0.0 ! ! D6 D(3,1,16,12) -62.1137 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) 178.7533 -DE/DX = 0.0 ! ! D8 D(4,1,16,9) -62.3786 -DE/DX = 0.0 ! ! D9 D(4,1,16,12) 57.7587 -DE/DX = 0.0 ! ! D10 D(6,5,16,1) 55.3274 -DE/DX = 0.0 ! ! D11 D(6,5,16,9) -63.3405 -DE/DX = 0.0 ! ! D12 D(6,5,16,12) 176.6406 -DE/DX = 0.0 ! ! D13 D(7,5,16,1) 175.0183 -DE/DX = 0.0 ! ! D14 D(7,5,16,9) 56.3504 -DE/DX = 0.0 ! ! D15 D(7,5,16,12) -63.6685 -DE/DX = 0.0 ! ! D16 D(8,5,16,1) -64.4908 -DE/DX = 0.0 ! ! D17 D(8,5,16,9) 176.8413 -DE/DX = 0.0 ! ! D18 D(8,5,16,12) 56.8224 -DE/DX = 0.0 ! ! D19 D(10,9,16,1) 56.5627 -DE/DX = 0.0 ! ! D20 D(10,9,16,5) 176.3076 -DE/DX = 0.0 ! ! D21 D(10,9,16,12) -63.7899 -DE/DX = 0.0 ! ! D22 D(11,9,16,1) -60.2203 -DE/DX = 0.0 ! ! D23 D(11,9,16,5) 59.5245 -DE/DX = 0.0 ! ! D24 D(11,9,16,12) 179.427 -DE/DX = 0.0 ! ! D25 D(17,9,16,1) -178.6399 -DE/DX = 0.0 ! ! D26 D(17,9,16,5) -58.8951 -DE/DX = 0.0 ! ! D27 D(17,9,16,12) 61.0074 -DE/DX = 0.0 ! ! D28 D(10,9,17,18) 15.7813 -DE/DX = 0.0 ! ! D29 D(11,9,17,18) 140.6836 -DE/DX = 0.0 ! ! D30 D(16,9,17,18) -103.9079 -DE/DX = 0.0 ! ! D31 D(13,12,16,1) 60.5294 -DE/DX = 0.0 ! ! D32 D(13,12,16,5) -60.7864 -DE/DX = 0.0 ! ! D33 D(13,12,16,9) 179.8347 -DE/DX = 0.0 ! ! D34 D(14,12,16,1) -179.8053 -DE/DX = 0.0 ! ! D35 D(14,12,16,5) 58.879 -DE/DX = 0.0 ! ! D36 D(14,12,16,9) -60.4999 -DE/DX = 0.0 ! ! D37 D(15,12,16,1) -59.1699 -DE/DX = 0.0 ! ! D38 D(15,12,16,5) 179.5144 -DE/DX = 0.0 ! ! D39 D(15,12,16,9) 60.1355 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.570898 -0.570307 -0.742260 2 1 0 -1.536110 -1.658137 -0.671443 3 1 0 -2.492724 -0.202068 -0.291560 4 1 0 -1.522031 -0.261113 -1.787164 5 6 0 -0.465047 -0.381280 1.458492 6 1 0 -0.523972 -1.468001 1.528081 7 1 0 0.437231 -0.024123 1.952120 8 1 0 -1.352403 0.069945 1.902573 9 6 0 0.905101 -0.565950 -0.611149 10 1 0 0.873473 -0.315117 -1.675696 11 1 0 0.829077 -1.647442 -0.473553 12 6 0 -0.401214 1.509188 -0.118257 13 1 0 -1.323809 1.897285 0.313491 14 1 0 0.456238 1.903306 0.425161 15 1 0 -0.345341 1.782068 -1.173349 16 7 0 -0.400071 0.009669 0.002215 17 8 0 2.004677 -0.086559 0.058186 18 1 0 2.456734 0.599878 -0.450807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090688 0.000000 3 H 1.090180 1.783131 0.000000 4 H 1.090786 1.787934 1.783975 0.000000 5 C 2.470212 2.704471 2.684450 3.415544 0.000000 6 H 2.656381 2.428679 2.964737 3.666545 1.090539 7 H 3.404495 3.667037 3.694645 4.228134 1.088731 8 H 2.729983 3.105732 2.487678 3.708441 1.090052 9 C 2.479472 2.675074 3.432166 2.714204 2.488940 10 H 2.628950 2.935698 3.641415 2.398704 3.408688 11 H 2.644297 2.373476 3.627202 3.029058 2.647777 12 C 2.466139 3.409686 2.707923 2.678704 2.462536 13 H 2.695306 3.695429 2.477849 3.018399 2.690792 14 H 3.404543 4.225620 3.693598 3.673233 2.671306 15 H 2.687284 3.674895 3.053785 2.436382 3.408958 16 N 1.503812 2.127434 2.123754 2.129318 1.509241 17 O 3.695871 3.942003 4.512458 3.984150 2.854340 18 H 4.204296 4.592398 5.016534 4.284592 3.625590 6 7 8 9 10 6 H 0.000000 7 H 1.785638 0.000000 8 H 1.786566 1.792790 0.000000 9 C 2.726216 2.661358 3.437948 0.000000 10 H 3.680514 3.665520 4.231644 1.094156 0.000000 11 H 2.422701 2.944927 3.654347 1.092858 1.795052 12 C 3.404285 2.709334 2.657054 2.501120 2.716346 13 H 3.666077 3.078665 2.421812 3.448264 3.698600 14 H 3.680076 2.459054 2.969031 2.715261 3.083681 15 H 4.229962 3.693684 3.661535 2.718981 2.477104 16 N 2.127705 2.122345 2.126484 1.552748 2.131381 17 O 3.234662 2.459222 3.833568 1.373642 2.082836 18 H 4.132400 3.200286 4.508742 1.947416 2.200973 11 12 13 14 15 11 H 0.000000 12 C 3.406489 0.000000 13 H 4.221309 1.090049 0.000000 14 H 3.681645 1.088969 1.783556 0.000000 15 H 3.691952 1.091240 1.783639 1.792334 0.000000 16 N 2.117351 1.504352 2.124448 2.120852 2.127521 17 O 2.025126 2.892378 3.883251 2.547920 3.245154 18 H 2.774929 3.017499 4.069389 2.543272 3.125902 16 17 18 16 N 0.000000 17 O 2.407323 0.000000 18 H 2.952103 0.966760 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 -1.570926 -0.570419 -0.742174 2 1 0 -1.536240 -1.658231 -0.671029 3 1 0 -2.492744 -0.201962 -0.291635 4 1 0 -1.521972 -0.261542 -1.787168 5 6 0 -0.465181 -0.380834 1.458584 6 1 0 -0.524208 -1.467528 1.528494 7 1 0 0.437101 -0.023610 1.952155 8 1 0 -1.352522 0.070604 1.902480 9 6 0 0.905066 -0.566245 -0.610926 10 1 0 0.873521 -0.315728 -1.675549 11 1 0 0.828937 -1.647690 -0.473010 12 6 0 -0.401089 1.509158 -0.118726 13 1 0 -1.323674 1.897467 0.312854 14 1 0 0.456367 1.903361 0.424622 15 1 0 -0.345133 1.781717 -1.173897 16 7 0 -0.400089 0.009674 0.002193 17 8 0 2.004648 -0.086753 0.058328 18 1 0 2.456795 0.599491 -0.450845 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528451 2.6803037 2.6737209 ********************************************************************** 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 -- -10.40421 -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 -0.48762 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 0.58442 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 0.99083 1.03816 1.06080 Alpha virt. eigenvalues -- 1.19256 1.26021 1.26823 1.27808 1.30643 Alpha virt. eigenvalues -- 1.31474 1.42939 1.43197 1.55180 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 1.82523 Alpha virt. eigenvalues -- 1.83683 1.85775 1.86328 1.87875 1.89287 Alpha virt. eigenvalues -- 1.90826 1.91288 1.91722 1.93149 1.93501 Alpha virt. eigenvalues -- 2.05322 2.11109 2.11932 2.14373 2.20433 Alpha virt. eigenvalues -- 2.22421 2.23117 2.27104 2.39913 2.40659 Alpha virt. eigenvalues -- 2.41754 2.44844 2.45107 2.46127 2.47686 Alpha virt. eigenvalues -- 2.48938 2.50536 2.53003 2.63701 2.66908 Alpha virt. eigenvalues -- 2.68468 2.70200 2.73456 2.74438 2.74780 Alpha virt. eigenvalues -- 2.76838 2.81847 2.97623 3.03967 3.04954 Alpha virt. eigenvalues -- 3.06833 3.21019 3.22187 3.22353 3.23883 Alpha virt. eigenvalues -- 3.25586 3.28286 3.31122 3.33349 3.79755 Alpha virt. eigenvalues -- 3.98780 4.31199 4.33469 4.34012 4.34737 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.920458 0.389734 0.391297 0.389137 -0.043568 -0.002715 2 H 0.389734 0.501421 -0.023139 -0.023641 -0.003422 0.003256 3 H 0.391297 -0.023139 0.496933 -0.023206 -0.002435 -0.000520 4 H 0.389137 -0.023641 -0.023206 0.506252 0.003939 0.000042 5 C -0.043568 -0.003422 -0.002435 0.003939 4.938281 0.389072 6 H -0.002715 0.003256 -0.000520 0.000042 0.389072 0.506170 7 H 0.003707 0.000017 0.000007 -0.000182 0.389123 -0.021558 8 H -0.003290 -0.000320 0.003097 -0.000009 0.391114 -0.024009 9 C -0.035587 -0.002557 0.002799 -0.003344 -0.039805 -0.002217 10 H 0.000324 -0.000733 -0.000068 0.003941 0.004341 -0.000023 11 H -0.000503 0.004629 -0.000247 -0.000398 -0.004801 0.003717 12 C -0.042114 0.004072 -0.003453 -0.003090 -0.046607 0.003874 13 H -0.002642 0.000011 0.002948 -0.000388 -0.003365 0.000018 14 H 0.004100 -0.000187 -0.000054 0.000036 -0.002799 0.000042 15 H -0.003162 0.000004 -0.000342 0.003267 0.003936 -0.000202 16 N 0.232368 -0.029921 -0.027542 -0.029723 0.234242 -0.030275 17 O 0.002112 0.000045 -0.000081 0.000026 -0.004475 -0.000240 18 H -0.000083 0.000004 0.000003 -0.000013 0.000025 0.000003 7 8 9 10 11 12 1 C 0.003707 -0.003290 -0.035587 0.000324 -0.000503 -0.042114 2 H 0.000017 -0.000320 -0.002557 -0.000733 0.004629 0.004072 3 H 0.000007 0.003097 0.002799 -0.000068 -0.000247 -0.003453 4 H -0.000182 -0.000009 -0.003344 0.003941 -0.000398 -0.003090 5 C 0.389123 0.391114 -0.039805 0.004341 -0.004801 -0.046607 6 H -0.021558 -0.024009 -0.002217 -0.000023 0.003717 0.003874 7 H 0.474006 -0.022301 -0.005796 0.000336 -0.000241 -0.003006 8 H -0.022301 0.505070 0.003543 -0.000158 -0.000042 -0.003240 9 C -0.005796 0.003543 4.733962 0.386352 0.402650 -0.033159 10 H 0.000336 -0.000158 0.386352 0.556292 -0.033450 -0.005391 11 H -0.000241 -0.000042 0.402650 -0.033450 0.530547 0.004593 12 C -0.003006 -0.003240 -0.033159 -0.005391 0.004593 4.942797 13 H -0.000307 0.003395 0.003679 -0.000040 -0.000144 0.392160 14 H 0.003211 -0.000539 -0.003738 0.000187 0.000225 0.386633 15 H 0.000014 0.000049 -0.002091 0.003612 -0.000034 0.387539 16 N -0.028623 -0.029292 0.165881 -0.039509 -0.048970 0.225054 17 O 0.011014 0.000073 0.274763 -0.025108 -0.037692 -0.000086 18 H -0.000288 -0.000005 -0.025486 -0.011227 0.005453 0.001971 13 14 15 16 17 18 1 C -0.002642 0.004100 -0.003162 0.232368 0.002112 -0.000083 2 H 0.000011 -0.000187 0.000004 -0.029921 0.000045 0.000004 3 H 0.002948 -0.000054 -0.000342 -0.027542 -0.000081 0.000003 4 H -0.000388 0.000036 0.003267 -0.029723 0.000026 -0.000013 5 C -0.003365 -0.002799 0.003936 0.234242 -0.004475 0.000025 6 H 0.000018 0.000042 -0.000202 -0.030275 -0.000240 0.000003 7 H -0.000307 0.003211 0.000014 -0.028623 0.011014 -0.000288 8 H 0.003395 -0.000539 0.000049 -0.029292 0.000073 -0.000005 9 C 0.003679 -0.003738 -0.002091 0.165881 0.274763 -0.025486 10 H -0.000040 0.000187 0.003612 -0.039509 -0.025108 -0.011227 11 H -0.000144 0.000225 -0.000034 -0.048970 -0.037692 0.005453 12 C 0.392160 0.386633 0.387539 0.225054 -0.000086 0.001971 13 H 0.493682 -0.021882 -0.023187 -0.028515 0.000204 -0.000018 14 H -0.021882 0.498278 -0.023882 -0.032504 0.010585 0.000198 15 H -0.023187 -0.023882 0.514768 -0.030478 -0.000482 -0.000044 16 N -0.028515 -0.032504 -0.030478 6.962882 -0.062573 0.000484 17 O 0.000204 0.010585 -0.000482 -0.062573 8.022595 0.297591 18 H -0.000018 0.000198 -0.000044 0.000484 0.297591 0.377018 Mulliken charges: 1 1 C -0.199572 2 H 0.180728 3 H 0.184004 4 H 0.177351 5 C -0.202795 6 H 0.175562 7 H 0.200867 8 H 0.176863 9 C 0.180153 10 H 0.160323 11 H 0.174710 12 C -0.208547 13 H 0.184392 14 H 0.182090 15 H 0.170717 16 N -0.402986 17 O -0.488273 18 H 0.354414 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.342510 5 C 0.350498 9 C 0.515185 12 C 0.328651 16 N -0.402986 17 O -0.133859 Electronic spatial extent (au): = 608.4844 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4718 Y= 0.7880 Z= -1.3318 Tot= 2.1356 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4175 YY= -30.0473 ZZ= -30.4791 XY= 2.8296 XZ= -3.0422 YZ= -0.3210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2305 YY= -0.3994 ZZ= -0.8311 XY= 2.8296 XZ= -3.0422 YZ= -0.3210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.8231 YYY= 1.2218 ZZZ= 0.5296 XYY= 1.6878 XXY= 7.7563 XXZ= -7.8370 XZZ= 0.7810 YZZ= -0.3529 YYZ= -0.6176 XYZ= -1.4768 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2846 YYYY= -175.1765 ZZZZ= -176.0193 XXXY= 22.9165 XXXZ= -16.2134 YYYX= 1.3377 YYYZ= -0.9408 ZZZX= -1.9344 ZZZY= -3.3404 XXYY= -82.0821 XXZZ= -82.6872 YYZZ= -62.6003 XXYZ= 1.0194 YYXZ= -1.2741 ZZXY= 1.5992 N-N= 2.849050613364D+02 E-N=-1.231896246354D+03 KE= 2.866401935872D+02 1\1\GINC-CX1-29-15-2\FOpt\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\ 12-Feb-2015\0\\# opt=tight freq b3lyp/6-31g(d,p) geom=connectivity int egral=grid=ultrafine scf=conver=9\\[N(CH3)3(CH2OH)]+ Optimisation+freq uency 2\\1,1\C,-1.5708984414,-0.5703069003,-0.742259698\H,-1.536110219 5,-1.6581371504,-0.6714425697\H,-2.4927240505,-0.2020682245,-0.2915595 172\H,-1.5220309636,-0.261113396,-1.7871643149\C,-0.465047006,-0.38128 04303,1.4584922816\H,-0.523971954,-1.4680009291,1.5280813903\H,0.43723 12635,-0.0241227032,1.9521199203\H,-1.3524029612,0.0699448343,1.902573 3861\C,0.9051006784,-0.5659498938,-0.6111493744\H,0.8734734048,-0.3151 173512,-1.6756962781\H,0.8290774894,-1.6474422521,-0.473552641\C,-0.40 12136242,1.5091882701,-0.1182565753\H,-1.323809029,1.8972852849,0.3134 910686\H,0.4562375082,1.9033062868,0.4251607885\H,-0.3453407886,1.7820 677816,-1.1733489381\N,-0.4000712196,0.0096685744,0.0022146334\O,2.004 6768263,-0.0865586834,0.0581857271\H,2.4567340869,0.5998778823,-0.4508 072892\\Version=ES64L-G09RevD.01\State=1-A\HF=-289.3947072\RMSD=6.805e -10\RMSF=5.806e-07\Dipole=-0.5791259,0.310129,-0.5238479\Quadrupole=0. 9142078,-0.296405,-0.6178028,2.1045125,-2.2612707,-0.2388778\PG=C01 [X (C4H12N1O1)]\\@ TIMES HAVE CHANGED. IN THE BIBLE WHEN AN ASS SPOKE IT WAS CONSIDERED A MIRACLE. Job cpu time: 0 days 0 hours 8 minutes 4.1 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 2 Normal termination of Gaussian 09 at Thu Feb 12 16:38:34 2015. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,6=9,98=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; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------------------------------ [N(CH3)3(CH2OH)]+ Optimisation+frequency 2 ------------------------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5708984414,-0.5703069003,-0.742259698 H,0,-1.5361102195,-1.6581371504,-0.6714425697 H,0,-2.4927240505,-0.2020682245,-0.2915595172 H,0,-1.5220309636,-0.261113396,-1.7871643149 C,0,-0.465047006,-0.3812804303,1.4584922816 H,0,-0.523971954,-1.4680009291,1.5280813903 H,0,0.4372312635,-0.0241227032,1.9521199203 H,0,-1.3524029612,0.0699448343,1.9025733861 C,0,0.9051006784,-0.5659498938,-0.6111493744 H,0,0.8734734048,-0.3151173512,-1.6756962781 H,0,0.8290774894,-1.6474422521,-0.473552641 C,0,-0.4012136242,1.5091882701,-0.1182565753 H,0,-1.323809029,1.8972852849,0.3134910686 H,0,0.4562375082,1.9033062868,0.4251607885 H,0,-0.3453407886,1.7820677816,-1.1733489381 N,0,-0.4000712196,0.0096685744,0.0022146334 O,0,2.0046768263,-0.0865586834,0.0581857271 H,0,2.4567340869,0.5998778823,-0.4508072892 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0907 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0902 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0908 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.5038 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0905 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0887 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0901 calculate D2E/DX2 analytically ! ! R8 R(5,16) 1.5092 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0942 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0929 calculate D2E/DX2 analytically ! ! R11 R(9,16) 1.5527 calculate D2E/DX2 analytically ! ! R12 R(9,17) 1.3736 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.09 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.089 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.0912 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.5044 calculate D2E/DX2 analytically ! ! R17 R(17,18) 0.9668 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.6954 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.0894 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 109.1282 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.7651 calculate D2E/DX2 analytically ! ! A5 A(3,1,16) 108.8688 calculate D2E/DX2 analytically ! ! A6 A(4,1,16) 109.2708 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 110.0444 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 110.0303 calculate D2E/DX2 analytically ! ! A9 A(6,5,16) 108.7856 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 110.7402 calculate D2E/DX2 analytically ! ! A11 A(7,5,16) 108.4713 calculate D2E/DX2 analytically ! ! A12 A(8,5,16) 108.7184 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 110.3254 calculate D2E/DX2 analytically ! ! A14 A(10,9,16) 105.9649 calculate D2E/DX2 analytically ! ! A15 A(10,9,17) 114.659 calculate D2E/DX2 analytically ! ! A16 A(11,9,16) 104.9898 calculate D2E/DX2 analytically ! ! A17 A(11,9,17) 109.8585 calculate D2E/DX2 analytically ! ! A18 A(16,9,17) 110.5482 calculate D2E/DX2 analytically ! ! A19 A(13,12,14) 109.8725 calculate D2E/DX2 analytically ! ! A20 A(13,12,15) 109.7103 calculate D2E/DX2 analytically ! ! A21 A(13,12,16) 108.8939 calculate D2E/DX2 analytically ! ! A22 A(14,12,15) 110.5896 calculate D2E/DX2 analytically ! ! A23 A(14,12,16) 108.6748 calculate D2E/DX2 analytically ! ! A24 A(15,12,16) 109.0656 calculate D2E/DX2 analytically ! ! A25 A(1,16,5) 110.1368 calculate D2E/DX2 analytically ! ! A26 A(1,16,9) 108.4155 calculate D2E/DX2 analytically ! ! A27 A(1,16,12) 110.1327 calculate D2E/DX2 analytically ! ! A28 A(5,16,9) 108.7426 calculate D2E/DX2 analytically ! ! A29 A(5,16,12) 109.5995 calculate D2E/DX2 analytically ! ! A30 A(9,16,12) 109.7869 calculate D2E/DX2 analytically ! ! A31 A(9,17,18) 111.442 calculate D2E/DX2 analytically ! ! D1 D(2,1,16,5) -60.8225 calculate D2E/DX2 analytically ! ! D2 D(2,1,16,9) 58.0456 calculate D2E/DX2 analytically ! ! D3 D(2,1,16,12) 178.1829 calculate D2E/DX2 analytically ! ! D4 D(3,1,16,5) 58.8809 calculate D2E/DX2 analytically ! ! D5 D(3,1,16,9) 177.749 calculate D2E/DX2 analytically ! ! D6 D(3,1,16,12) -62.1137 calculate D2E/DX2 analytically ! ! D7 D(4,1,16,5) 178.7533 calculate D2E/DX2 analytically ! ! D8 D(4,1,16,9) -62.3786 calculate D2E/DX2 analytically ! ! D9 D(4,1,16,12) 57.7587 calculate D2E/DX2 analytically ! ! D10 D(6,5,16,1) 55.3274 calculate D2E/DX2 analytically ! ! D11 D(6,5,16,9) -63.3405 calculate D2E/DX2 analytically ! ! D12 D(6,5,16,12) 176.6406 calculate D2E/DX2 analytically ! ! D13 D(7,5,16,1) 175.0183 calculate D2E/DX2 analytically ! ! D14 D(7,5,16,9) 56.3504 calculate D2E/DX2 analytically ! ! D15 D(7,5,16,12) -63.6685 calculate D2E/DX2 analytically ! ! D16 D(8,5,16,1) -64.4908 calculate D2E/DX2 analytically ! ! D17 D(8,5,16,9) 176.8413 calculate D2E/DX2 analytically ! ! D18 D(8,5,16,12) 56.8224 calculate D2E/DX2 analytically ! ! D19 D(10,9,16,1) 56.5627 calculate D2E/DX2 analytically ! ! D20 D(10,9,16,5) 176.3076 calculate D2E/DX2 analytically ! ! D21 D(10,9,16,12) -63.7899 calculate D2E/DX2 analytically ! ! D22 D(11,9,16,1) -60.2203 calculate D2E/DX2 analytically ! ! D23 D(11,9,16,5) 59.5245 calculate D2E/DX2 analytically ! ! D24 D(11,9,16,12) 179.427 calculate D2E/DX2 analytically ! ! D25 D(17,9,16,1) -178.6399 calculate D2E/DX2 analytically ! ! D26 D(17,9,16,5) -58.8951 calculate D2E/DX2 analytically ! ! D27 D(17,9,16,12) 61.0074 calculate D2E/DX2 analytically ! ! D28 D(10,9,17,18) 15.7813 calculate D2E/DX2 analytically ! ! D29 D(11,9,17,18) 140.6836 calculate D2E/DX2 analytically ! ! D30 D(16,9,17,18) -103.9079 calculate D2E/DX2 analytically ! ! D31 D(13,12,16,1) 60.5294 calculate D2E/DX2 analytically ! ! D32 D(13,12,16,5) -60.7864 calculate D2E/DX2 analytically ! ! D33 D(13,12,16,9) 179.8347 calculate D2E/DX2 analytically ! ! D34 D(14,12,16,1) -179.8053 calculate D2E/DX2 analytically ! ! D35 D(14,12,16,5) 58.879 calculate D2E/DX2 analytically ! ! D36 D(14,12,16,9) -60.4999 calculate D2E/DX2 analytically ! ! D37 D(15,12,16,1) -59.1699 calculate D2E/DX2 analytically ! ! D38 D(15,12,16,5) 179.5144 calculate D2E/DX2 analytically ! ! D39 D(15,12,16,9) 60.1355 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 -1.570898 -0.570307 -0.742260 2 1 0 -1.536110 -1.658137 -0.671443 3 1 0 -2.492724 -0.202068 -0.291560 4 1 0 -1.522031 -0.261113 -1.787164 5 6 0 -0.465047 -0.381280 1.458492 6 1 0 -0.523972 -1.468001 1.528081 7 1 0 0.437231 -0.024123 1.952120 8 1 0 -1.352403 0.069945 1.902573 9 6 0 0.905101 -0.565950 -0.611149 10 1 0 0.873473 -0.315117 -1.675696 11 1 0 0.829077 -1.647442 -0.473553 12 6 0 -0.401214 1.509188 -0.118257 13 1 0 -1.323809 1.897285 0.313491 14 1 0 0.456238 1.903306 0.425161 15 1 0 -0.345341 1.782068 -1.173349 16 7 0 -0.400071 0.009669 0.002215 17 8 0 2.004677 -0.086559 0.058186 18 1 0 2.456734 0.599878 -0.450807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090688 0.000000 3 H 1.090180 1.783131 0.000000 4 H 1.090786 1.787934 1.783975 0.000000 5 C 2.470212 2.704471 2.684450 3.415544 0.000000 6 H 2.656381 2.428679 2.964737 3.666545 1.090539 7 H 3.404495 3.667037 3.694645 4.228134 1.088731 8 H 2.729983 3.105732 2.487678 3.708441 1.090052 9 C 2.479472 2.675074 3.432166 2.714204 2.488940 10 H 2.628950 2.935698 3.641415 2.398704 3.408688 11 H 2.644297 2.373476 3.627202 3.029058 2.647777 12 C 2.466139 3.409686 2.707923 2.678704 2.462536 13 H 2.695306 3.695429 2.477849 3.018399 2.690792 14 H 3.404543 4.225620 3.693598 3.673233 2.671306 15 H 2.687284 3.674895 3.053785 2.436382 3.408958 16 N 1.503812 2.127434 2.123754 2.129318 1.509241 17 O 3.695871 3.942003 4.512458 3.984150 2.854340 18 H 4.204296 4.592398 5.016534 4.284592 3.625590 6 7 8 9 10 6 H 0.000000 7 H 1.785638 0.000000 8 H 1.786566 1.792790 0.000000 9 C 2.726216 2.661358 3.437948 0.000000 10 H 3.680514 3.665520 4.231644 1.094156 0.000000 11 H 2.422701 2.944927 3.654347 1.092858 1.795052 12 C 3.404285 2.709334 2.657054 2.501120 2.716346 13 H 3.666077 3.078665 2.421812 3.448264 3.698600 14 H 3.680076 2.459054 2.969031 2.715261 3.083681 15 H 4.229962 3.693684 3.661535 2.718981 2.477104 16 N 2.127705 2.122345 2.126484 1.552748 2.131381 17 O 3.234662 2.459222 3.833568 1.373642 2.082836 18 H 4.132400 3.200286 4.508742 1.947416 2.200973 11 12 13 14 15 11 H 0.000000 12 C 3.406489 0.000000 13 H 4.221309 1.090049 0.000000 14 H 3.681645 1.088969 1.783556 0.000000 15 H 3.691952 1.091240 1.783639 1.792334 0.000000 16 N 2.117351 1.504352 2.124448 2.120852 2.127521 17 O 2.025126 2.892378 3.883251 2.547920 3.245154 18 H 2.774929 3.017499 4.069389 2.543272 3.125902 16 17 18 16 N 0.000000 17 O 2.407323 0.000000 18 H 2.952103 0.966760 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 -1.570926 -0.570419 -0.742174 2 1 0 -1.536240 -1.658231 -0.671029 3 1 0 -2.492744 -0.201962 -0.291635 4 1 0 -1.521972 -0.261542 -1.787168 5 6 0 -0.465181 -0.380834 1.458584 6 1 0 -0.524208 -1.467528 1.528494 7 1 0 0.437101 -0.023610 1.952155 8 1 0 -1.352522 0.070604 1.902480 9 6 0 0.905066 -0.566245 -0.610926 10 1 0 0.873521 -0.315728 -1.675549 11 1 0 0.828937 -1.647690 -0.473010 12 6 0 -0.401089 1.509158 -0.118726 13 1 0 -1.323674 1.897467 0.312854 14 1 0 0.456367 1.903361 0.424622 15 1 0 -0.345133 1.781717 -1.173897 16 7 0 -0.400089 0.009674 0.002193 17 8 0 2.004648 -0.086753 0.058328 18 1 0 2.456795 0.599491 -0.450845 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528451 2.6803037 2.6737209 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 284.9050613364 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 Initial guess from the checkpoint file: "chk.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=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. SCF Done: E(RB3LYP) = -289.394707236 A.U. after 1 cycles NFock= 1 Conv=0.31D-09 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 150 NBasis= 150 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 150 NOA= 25 NOB= 25 NVA= 125 NVB= 125 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 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=65862020. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.48D-15 1.75D-09 XBig12= 2.99D+01 1.34D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.48D-15 1.75D-09 XBig12= 1.55D+00 2.21D-01. 54 vectors produced by pass 2 Test12= 5.48D-15 1.75D-09 XBig12= 1.23D-02 2.33D-02. 54 vectors produced by pass 3 Test12= 5.48D-15 1.75D-09 XBig12= 1.78D-05 4.84D-04. 54 vectors produced by pass 4 Test12= 5.48D-15 1.75D-09 XBig12= 1.41D-08 1.52D-05. 15 vectors produced by pass 5 Test12= 5.48D-15 1.75D-09 XBig12= 6.98D-12 3.36D-07. 3 vectors produced by pass 6 Test12= 5.48D-15 1.75D-09 XBig12= 3.24D-15 7.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 288 with 57 vectors. Isotropic polarizability for W= 0.000000 51.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.40421 -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 -0.48762 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 0.58442 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 0.99083 1.03816 1.06080 Alpha virt. eigenvalues -- 1.19256 1.26021 1.26823 1.27808 1.30643 Alpha virt. eigenvalues -- 1.31474 1.42939 1.43197 1.55180 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 1.82523 Alpha virt. eigenvalues -- 1.83683 1.85775 1.86328 1.87875 1.89287 Alpha virt. eigenvalues -- 1.90826 1.91288 1.91722 1.93149 1.93501 Alpha virt. eigenvalues -- 2.05322 2.11109 2.11932 2.14373 2.20433 Alpha virt. eigenvalues -- 2.22421 2.23117 2.27104 2.39913 2.40659 Alpha virt. eigenvalues -- 2.41754 2.44844 2.45107 2.46127 2.47686 Alpha virt. eigenvalues -- 2.48938 2.50536 2.53003 2.63701 2.66908 Alpha virt. eigenvalues -- 2.68468 2.70200 2.73456 2.74438 2.74780 Alpha virt. eigenvalues -- 2.76838 2.81847 2.97623 3.03967 3.04954 Alpha virt. eigenvalues -- 3.06833 3.21019 3.22187 3.22353 3.23883 Alpha virt. eigenvalues -- 3.25586 3.28286 3.31122 3.33349 3.79755 Alpha virt. eigenvalues -- 3.98780 4.31199 4.33469 4.34012 4.34737 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.920458 0.389734 0.391297 0.389137 -0.043568 -0.002715 2 H 0.389734 0.501422 -0.023139 -0.023641 -0.003422 0.003256 3 H 0.391297 -0.023139 0.496933 -0.023206 -0.002435 -0.000520 4 H 0.389137 -0.023641 -0.023206 0.506252 0.003939 0.000042 5 C -0.043568 -0.003422 -0.002435 0.003939 4.938281 0.389072 6 H -0.002715 0.003256 -0.000520 0.000042 0.389072 0.506170 7 H 0.003707 0.000017 0.000007 -0.000182 0.389123 -0.021558 8 H -0.003290 -0.000320 0.003097 -0.000009 0.391114 -0.024009 9 C -0.035587 -0.002557 0.002799 -0.003344 -0.039805 -0.002217 10 H 0.000324 -0.000733 -0.000068 0.003941 0.004341 -0.000023 11 H -0.000503 0.004629 -0.000247 -0.000398 -0.004801 0.003717 12 C -0.042114 0.004072 -0.003453 -0.003090 -0.046607 0.003874 13 H -0.002642 0.000011 0.002948 -0.000388 -0.003365 0.000018 14 H 0.004100 -0.000187 -0.000054 0.000036 -0.002799 0.000042 15 H -0.003162 0.000004 -0.000342 0.003267 0.003936 -0.000202 16 N 0.232368 -0.029921 -0.027542 -0.029723 0.234242 -0.030275 17 O 0.002112 0.000045 -0.000081 0.000026 -0.004475 -0.000240 18 H -0.000083 0.000004 0.000003 -0.000013 0.000025 0.000003 7 8 9 10 11 12 1 C 0.003707 -0.003290 -0.035587 0.000324 -0.000503 -0.042114 2 H 0.000017 -0.000320 -0.002557 -0.000733 0.004629 0.004072 3 H 0.000007 0.003097 0.002799 -0.000068 -0.000247 -0.003453 4 H -0.000182 -0.000009 -0.003344 0.003941 -0.000398 -0.003090 5 C 0.389123 0.391114 -0.039805 0.004341 -0.004801 -0.046607 6 H -0.021558 -0.024009 -0.002217 -0.000023 0.003717 0.003874 7 H 0.474006 -0.022301 -0.005796 0.000336 -0.000241 -0.003006 8 H -0.022301 0.505070 0.003543 -0.000158 -0.000042 -0.003240 9 C -0.005796 0.003543 4.733962 0.386352 0.402650 -0.033159 10 H 0.000336 -0.000158 0.386352 0.556292 -0.033450 -0.005391 11 H -0.000241 -0.000042 0.402650 -0.033450 0.530547 0.004593 12 C -0.003006 -0.003240 -0.033159 -0.005391 0.004593 4.942797 13 H -0.000307 0.003395 0.003679 -0.000040 -0.000144 0.392160 14 H 0.003211 -0.000539 -0.003738 0.000187 0.000225 0.386633 15 H 0.000014 0.000049 -0.002091 0.003612 -0.000034 0.387539 16 N -0.028623 -0.029292 0.165881 -0.039509 -0.048970 0.225054 17 O 0.011014 0.000073 0.274763 -0.025108 -0.037692 -0.000086 18 H -0.000288 -0.000005 -0.025486 -0.011227 0.005453 0.001971 13 14 15 16 17 18 1 C -0.002642 0.004100 -0.003162 0.232368 0.002112 -0.000083 2 H 0.000011 -0.000187 0.000004 -0.029921 0.000045 0.000004 3 H 0.002948 -0.000054 -0.000342 -0.027542 -0.000081 0.000003 4 H -0.000388 0.000036 0.003267 -0.029723 0.000026 -0.000013 5 C -0.003365 -0.002799 0.003936 0.234242 -0.004475 0.000025 6 H 0.000018 0.000042 -0.000202 -0.030275 -0.000240 0.000003 7 H -0.000307 0.003211 0.000014 -0.028623 0.011014 -0.000288 8 H 0.003395 -0.000539 0.000049 -0.029292 0.000073 -0.000005 9 C 0.003679 -0.003738 -0.002091 0.165881 0.274763 -0.025486 10 H -0.000040 0.000187 0.003612 -0.039509 -0.025108 -0.011227 11 H -0.000144 0.000225 -0.000034 -0.048970 -0.037692 0.005453 12 C 0.392160 0.386633 0.387539 0.225054 -0.000086 0.001971 13 H 0.493682 -0.021882 -0.023187 -0.028515 0.000204 -0.000018 14 H -0.021882 0.498278 -0.023882 -0.032504 0.010585 0.000198 15 H -0.023187 -0.023882 0.514768 -0.030478 -0.000482 -0.000044 16 N -0.028515 -0.032504 -0.030478 6.962881 -0.062573 0.000484 17 O 0.000204 0.010585 -0.000482 -0.062573 8.022595 0.297591 18 H -0.000018 0.000198 -0.000044 0.000484 0.297591 0.377018 Mulliken charges: 1 1 C -0.199572 2 H 0.180728 3 H 0.184004 4 H 0.177351 5 C -0.202795 6 H 0.175562 7 H 0.200867 8 H 0.176863 9 C 0.180153 10 H 0.160323 11 H 0.174710 12 C -0.208547 13 H 0.184392 14 H 0.182090 15 H 0.170717 16 N -0.402986 17 O -0.488273 18 H 0.354414 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.342510 5 C 0.350498 9 C 0.515185 12 C 0.328651 16 N -0.402986 17 O -0.133859 APT charges: 1 1 C 0.181504 2 H 0.050270 3 H 0.053744 4 H 0.046042 5 C 0.172454 6 H 0.047179 7 H 0.076049 8 H 0.048826 9 C 0.702382 10 H -0.001566 11 H 0.009818 12 C 0.165996 13 H 0.055081 14 H 0.061147 15 H 0.040955 16 N -0.445046 17 O -0.576555 18 H 0.311720 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.331560 5 C 0.344509 9 C 0.710633 12 C 0.323179 16 N -0.445046 17 O -0.264835 Electronic spatial extent (au): = 608.4844 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4718 Y= 0.7880 Z= -1.3318 Tot= 2.1356 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4175 YY= -30.0473 ZZ= -30.4791 XY= 2.8296 XZ= -3.0422 YZ= -0.3210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2305 YY= -0.3994 ZZ= -0.8311 XY= 2.8296 XZ= -3.0422 YZ= -0.3210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.8231 YYY= 1.2218 ZZZ= 0.5296 XYY= 1.6878 XXY= 7.7563 XXZ= -7.8370 XZZ= 0.7810 YZZ= -0.3529 YYZ= -0.6176 XYZ= -1.4768 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2846 YYYY= -175.1765 ZZZZ= -176.0193 XXXY= 22.9165 XXXZ= -16.2134 YYYX= 1.3377 YYYZ= -0.9408 ZZZX= -1.9344 ZZZY= -3.3404 XXYY= -82.0821 XXZZ= -82.6872 YYZZ= -62.6003 XXYZ= 1.0194 YYXZ= -1.2741 ZZXY= 1.5992 N-N= 2.849050613364D+02 E-N=-1.231896245407D+03 KE= 2.866401932336D+02 Exact polarizability: 53.741 1.469 50.346 -0.263 -0.353 49.982 Approx polarizability: 71.845 1.918 68.334 0.506 -0.623 68.195 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.4287 -5.0228 -1.0409 -0.0001 0.0007 0.0007 Low frequencies --- 131.1048 213.4616 255.7059 Diagonal vibrational polarizability: 22.9797372 20.6816990 9.5717774 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 -- 131.1045 213.4612 255.7058 Red. masses -- 2.1485 1.1243 2.6298 Frc consts -- 0.0218 0.0302 0.1013 IR Inten -- 5.0737 3.3568 28.7556 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.04 0.00 0.02 -0.01 -0.09 0.04 0.04 2 1 0.04 0.03 -0.20 -0.23 0.03 0.28 -0.06 0.03 -0.12 3 1 0.00 -0.06 0.04 0.00 0.33 -0.26 -0.02 -0.05 0.26 4 1 -0.03 0.20 0.01 0.22 -0.27 -0.09 -0.28 0.19 0.08 5 6 -0.10 -0.04 0.02 -0.04 -0.02 0.00 0.11 -0.08 -0.06 6 1 -0.34 -0.02 0.01 0.25 -0.04 0.00 0.00 -0.08 -0.11 7 1 -0.02 -0.23 0.03 -0.18 0.22 0.10 0.20 -0.19 -0.14 8 1 0.00 0.15 0.03 -0.20 -0.27 -0.09 0.20 0.00 0.05 9 6 0.00 -0.10 0.09 0.00 -0.02 0.02 -0.01 -0.02 0.00 10 1 -0.10 -0.38 0.03 -0.02 -0.08 0.01 0.10 -0.02 -0.01 11 1 0.09 -0.07 0.38 0.02 -0.02 0.07 0.04 -0.02 -0.01 12 6 0.10 -0.04 0.04 0.04 -0.01 0.02 0.11 -0.04 -0.09 13 1 0.03 0.00 -0.16 0.17 0.03 0.27 0.27 0.06 0.17 14 1 0.01 -0.08 0.21 0.20 -0.07 -0.19 0.31 -0.12 -0.35 15 1 0.33 -0.03 0.05 -0.22 0.00 0.01 -0.17 -0.08 -0.11 16 7 0.00 -0.04 0.03 0.00 -0.01 0.01 0.01 -0.04 -0.06 17 8 0.01 0.16 -0.12 0.00 0.05 -0.03 -0.14 0.14 0.15 18 1 -0.11 0.09 -0.32 0.03 -0.05 -0.13 0.20 -0.26 -0.07 4 5 6 A A A Frequencies -- 267.8931 287.1873 342.0393 Red. masses -- 1.0716 1.1480 1.5435 Frc consts -- 0.0453 0.0558 0.1064 IR Inten -- 1.4511 0.0210 51.0126 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 -0.04 0.02 0.04 0.08 -0.02 -0.08 2 1 -0.27 0.02 0.36 -0.08 0.02 0.05 0.08 -0.02 -0.03 3 1 0.00 0.35 -0.23 -0.01 0.07 0.07 0.02 -0.01 -0.21 4 1 0.19 -0.33 -0.08 -0.07 0.01 0.03 0.20 -0.07 -0.09 5 6 0.04 -0.03 -0.01 0.04 -0.02 -0.01 0.09 0.04 0.01 6 1 -0.28 -0.01 -0.03 0.41 -0.04 -0.01 0.09 0.04 0.04 7 1 0.20 -0.30 -0.10 -0.12 0.28 0.06 0.14 0.05 -0.08 8 1 0.22 0.22 0.10 -0.15 -0.33 -0.08 0.13 0.07 0.07 9 6 0.01 0.02 -0.02 -0.01 0.00 -0.02 -0.07 -0.04 0.01 10 1 0.02 0.07 -0.01 0.00 0.02 -0.01 -0.04 -0.11 0.00 11 1 0.03 0.01 -0.06 0.01 -0.01 -0.04 -0.14 -0.04 0.06 12 6 0.00 -0.02 -0.01 0.05 -0.01 -0.02 -0.05 0.03 0.07 13 1 -0.07 -0.02 -0.17 -0.13 -0.01 -0.41 -0.14 -0.07 -0.03 14 1 -0.09 0.00 0.13 -0.18 0.01 0.32 -0.14 0.04 0.21 15 1 0.17 -0.02 0.00 0.48 -0.03 -0.01 0.08 0.11 0.10 16 7 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.02 0.00 17 8 -0.01 0.02 0.02 -0.04 0.02 0.02 -0.08 0.01 0.01 18 1 -0.08 0.13 0.10 -0.04 0.03 0.04 0.38 -0.59 -0.38 7 8 9 A A A Frequencies -- 355.2627 392.8363 433.6001 Red. masses -- 2.1966 1.6672 2.5018 Frc consts -- 0.1633 0.1516 0.2771 IR Inten -- 4.3353 27.6602 3.6231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.15 -0.05 -0.03 0.03 0.11 -0.13 -0.03 0.03 2 1 -0.20 0.14 -0.15 -0.07 0.03 0.18 -0.19 -0.03 0.10 3 1 -0.01 0.24 -0.04 0.04 0.10 0.18 -0.03 0.06 0.18 4 1 0.01 0.24 -0.02 -0.12 -0.04 0.08 -0.29 -0.09 0.01 5 6 0.12 -0.04 -0.02 -0.10 -0.09 -0.04 -0.02 0.15 -0.12 6 1 0.24 -0.05 -0.06 -0.18 -0.09 -0.17 -0.05 0.16 0.10 7 1 0.15 0.01 -0.10 -0.13 -0.20 0.11 -0.04 0.23 -0.14 8 1 0.13 -0.15 0.10 -0.12 -0.09 -0.08 -0.02 0.25 -0.22 9 6 0.05 -0.11 0.11 0.06 0.03 0.01 0.12 -0.07 -0.04 10 1 0.07 -0.35 0.05 0.06 0.04 0.01 0.20 -0.15 -0.06 11 1 0.03 -0.07 0.36 -0.01 0.03 -0.01 0.13 -0.06 0.05 12 6 -0.17 0.00 -0.05 -0.07 0.04 -0.06 -0.03 -0.04 0.17 13 1 -0.21 -0.13 -0.02 -0.14 -0.02 -0.16 -0.04 -0.19 0.27 14 1 -0.21 0.17 -0.10 -0.13 0.14 -0.03 -0.06 -0.16 0.30 15 1 -0.27 -0.03 -0.06 -0.01 -0.03 -0.07 -0.02 0.28 0.25 16 7 0.00 0.00 -0.01 0.03 0.03 0.00 0.01 -0.05 -0.13 17 8 0.06 -0.02 0.01 0.09 0.01 0.00 0.05 0.02 0.03 18 1 -0.17 0.18 0.07 0.49 -0.49 -0.31 0.10 -0.03 0.01 10 11 12 A A A Frequencies -- 448.7412 551.8082 736.4913 Red. masses -- 2.1531 3.0585 4.1974 Frc consts -- 0.2554 0.5487 1.3414 IR Inten -- 6.3025 2.2738 21.8443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 -0.06 0.20 0.10 0.13 -0.09 -0.05 -0.06 2 1 -0.22 0.09 -0.26 0.12 0.10 0.13 -0.02 -0.05 -0.07 3 1 0.02 0.20 -0.06 0.26 0.15 0.20 -0.17 -0.12 -0.15 4 1 0.09 0.30 0.00 0.10 0.08 0.12 -0.03 -0.06 -0.07 5 6 -0.02 0.07 0.14 -0.05 0.01 -0.04 -0.02 -0.07 0.26 6 1 -0.05 0.08 0.34 -0.20 0.02 -0.03 -0.03 -0.07 0.23 7 1 -0.03 0.16 0.09 -0.16 -0.05 0.19 -0.02 -0.06 0.26 8 1 -0.03 0.18 0.01 -0.14 0.10 -0.29 -0.03 -0.07 0.24 9 6 0.04 0.05 -0.08 -0.02 -0.11 -0.10 0.22 -0.19 -0.21 10 1 -0.02 0.31 -0.01 0.00 -0.15 -0.12 0.26 -0.17 -0.21 11 1 0.11 0.00 -0.34 0.01 -0.11 -0.08 0.22 -0.18 -0.15 12 6 -0.04 -0.17 -0.02 -0.06 -0.01 0.01 -0.01 0.26 -0.02 13 1 -0.06 -0.18 -0.07 -0.15 -0.30 0.07 -0.02 0.25 -0.03 14 1 -0.06 -0.07 -0.06 -0.15 0.22 -0.02 -0.01 0.26 -0.02 15 1 -0.05 -0.25 -0.04 -0.22 0.03 0.01 -0.01 0.24 -0.03 16 7 0.02 -0.12 0.06 0.20 -0.02 -0.02 -0.03 0.01 0.01 17 8 0.02 0.03 0.00 -0.18 0.01 0.00 -0.07 0.03 0.02 18 1 0.23 -0.18 -0.10 -0.27 0.17 0.14 0.04 0.01 0.10 13 14 15 A A A Frequencies -- 838.5693 931.4296 982.3572 Red. masses -- 3.2722 2.4738 2.3497 Frc consts -- 1.3557 1.2645 1.3360 IR Inten -- 96.0504 22.4441 11.8501 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.10 0.12 0.02 0.04 -0.03 0.17 0.05 0.07 2 1 0.32 0.10 0.09 0.20 0.07 0.21 -0.10 0.03 0.03 3 1 -0.13 -0.14 -0.18 0.04 -0.04 0.09 0.30 0.18 0.22 4 1 0.32 0.06 0.12 -0.24 -0.18 -0.11 -0.06 0.07 0.06 5 6 -0.03 0.05 -0.12 -0.01 -0.03 0.19 -0.05 -0.07 0.06 6 1 0.10 0.04 -0.21 -0.01 -0.04 -0.04 0.10 -0.06 0.36 7 1 0.07 0.03 -0.29 0.01 -0.08 0.20 0.08 0.16 -0.34 8 1 0.06 -0.10 0.23 -0.04 -0.08 0.17 0.07 0.06 0.16 9 6 0.17 -0.09 -0.11 -0.01 0.09 -0.05 -0.05 0.01 0.03 10 1 0.10 -0.04 -0.09 0.16 -0.38 -0.17 0.01 0.05 0.04 11 1 0.06 -0.06 0.01 -0.17 0.16 0.40 0.03 -0.01 -0.07 12 6 -0.04 -0.13 0.03 -0.01 -0.18 -0.02 -0.05 0.10 -0.06 13 1 0.07 0.25 -0.07 0.03 -0.17 0.06 0.07 0.20 0.09 14 1 0.06 -0.29 -0.02 -0.01 -0.28 0.07 0.07 -0.38 0.10 15 1 0.10 -0.26 0.00 0.03 0.09 0.05 0.12 0.36 0.01 16 7 -0.23 0.08 0.09 0.00 0.15 -0.15 -0.11 -0.13 -0.14 17 8 -0.04 0.01 0.00 -0.01 -0.02 0.00 0.04 0.00 0.01 18 1 0.12 -0.04 0.07 0.15 0.00 0.17 -0.04 0.00 -0.07 16 17 18 A A A Frequencies -- 1032.7199 1075.1423 1122.2279 Red. masses -- 1.2959 1.1952 1.4485 Frc consts -- 0.8143 0.8140 1.0748 IR Inten -- 20.0706 0.3301 37.8828 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 0.00 0.06 -0.05 0.04 -0.07 -0.06 2 1 -0.18 -0.06 -0.15 0.23 0.08 0.26 -0.35 -0.08 -0.02 3 1 0.03 0.10 -0.04 0.01 -0.12 0.12 0.34 0.25 0.28 4 1 0.14 0.14 0.08 -0.26 -0.23 -0.14 -0.29 0.07 -0.04 5 6 0.03 -0.03 -0.04 -0.04 -0.06 -0.02 -0.07 0.06 -0.01 6 1 -0.08 -0.01 0.20 0.08 -0.04 0.39 0.17 0.03 -0.26 7 1 -0.06 0.07 0.06 0.03 0.20 -0.33 0.10 -0.09 -0.21 8 1 -0.01 0.13 -0.27 0.09 0.15 0.03 0.04 -0.16 0.45 9 6 0.00 0.09 -0.06 0.00 0.01 0.00 0.07 0.03 0.03 10 1 0.00 -0.40 -0.18 0.00 -0.03 -0.01 -0.11 0.02 0.03 11 1 -0.02 0.16 0.43 0.00 0.01 0.04 0.10 0.03 0.09 12 6 -0.03 0.04 0.03 0.04 0.01 0.07 0.01 0.00 0.01 13 1 0.03 0.29 -0.06 -0.07 -0.02 -0.15 0.00 0.01 0.00 14 1 0.08 -0.05 -0.08 -0.01 0.37 -0.13 0.00 0.07 -0.01 15 1 0.09 -0.18 -0.02 -0.09 -0.37 -0.04 -0.01 -0.05 0.00 16 7 0.00 -0.05 0.03 0.00 -0.01 0.00 0.02 0.01 0.04 17 8 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.07 -0.02 -0.05 18 1 0.28 0.00 0.29 0.03 0.00 0.03 0.16 -0.02 0.18 19 20 21 A A A Frequencies -- 1132.5313 1183.9058 1219.1771 Red. masses -- 1.2687 3.3465 1.2609 Frc consts -- 0.9588 2.7636 1.1043 IR Inten -- 6.7713 90.6705 8.2013 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.06 -0.04 0.04 0.02 0.00 -0.07 0.06 2 1 -0.10 -0.01 0.08 0.16 0.05 0.03 -0.22 -0.10 -0.25 3 1 0.18 0.09 0.18 -0.16 -0.12 -0.09 0.01 0.15 -0.11 4 1 -0.25 -0.04 -0.08 0.07 -0.07 -0.01 0.22 0.22 0.15 5 6 0.05 -0.01 0.01 0.05 -0.07 -0.02 -0.04 -0.02 0.01 6 1 -0.10 0.00 0.02 -0.10 -0.04 0.32 0.07 -0.02 0.09 7 1 -0.06 -0.01 0.22 -0.09 0.12 0.11 0.02 0.07 -0.17 8 1 -0.03 0.05 -0.21 0.04 0.16 -0.27 0.04 0.04 0.12 9 6 0.03 -0.03 0.03 0.22 0.11 0.22 0.02 0.04 0.00 10 1 0.18 0.14 0.07 0.27 0.34 0.28 0.47 -0.02 -0.03 11 1 -0.17 -0.04 -0.15 0.14 0.09 0.10 -0.34 0.07 0.01 12 6 -0.09 -0.02 0.05 0.01 0.00 -0.06 0.05 -0.02 0.03 13 1 0.06 0.51 -0.09 0.05 -0.12 0.12 -0.04 -0.11 -0.08 14 1 0.12 -0.23 -0.12 -0.07 -0.07 0.12 -0.03 0.25 -0.04 15 1 0.18 -0.30 0.00 -0.02 0.32 0.01 -0.10 -0.13 0.00 16 7 0.02 0.05 0.00 -0.01 -0.01 -0.01 -0.01 0.05 -0.05 17 8 -0.01 0.00 0.00 -0.19 -0.08 -0.15 -0.01 -0.01 0.01 18 1 -0.26 -0.01 -0.23 0.04 -0.12 0.04 -0.30 -0.03 -0.29 22 23 24 A A A Frequencies -- 1275.8661 1289.2720 1329.5575 Red. masses -- 2.0434 1.8706 1.7317 Frc consts -- 1.9598 1.8320 1.8036 IR Inten -- 5.9988 1.5425 19.4059 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.03 -0.08 0.04 0.05 0.00 0.06 -0.05 2 1 0.03 0.03 0.01 0.28 0.04 -0.09 0.09 0.07 0.22 3 1 0.01 -0.03 0.01 -0.26 -0.15 -0.18 0.02 -0.17 0.16 4 1 -0.02 -0.06 -0.01 0.28 -0.11 0.02 -0.10 -0.16 -0.12 5 6 0.07 0.09 0.06 -0.09 0.04 0.02 -0.01 0.05 -0.04 6 1 -0.16 0.07 -0.43 0.24 0.01 -0.17 0.02 0.04 -0.09 7 1 0.04 -0.23 0.33 0.12 -0.11 -0.24 0.02 -0.12 0.05 8 1 -0.18 -0.24 -0.09 0.02 -0.08 0.35 -0.02 -0.12 0.11 9 6 0.00 0.04 0.04 -0.01 0.03 0.04 0.01 0.09 -0.06 10 1 0.15 0.00 0.03 0.13 -0.05 0.01 0.47 -0.24 -0.15 11 1 0.21 0.02 0.02 0.13 0.00 -0.05 -0.25 0.14 0.16 12 6 0.06 0.05 0.09 -0.09 0.02 0.04 0.00 0.04 -0.06 13 1 -0.13 -0.05 -0.22 0.02 0.34 -0.03 0.04 -0.10 0.14 14 1 0.05 0.35 -0.12 0.14 -0.20 -0.15 -0.05 -0.10 0.13 15 1 -0.16 -0.36 -0.03 0.22 -0.20 0.00 0.01 0.15 -0.02 16 7 -0.12 -0.13 -0.12 0.16 -0.07 -0.07 0.00 -0.13 0.13 17 8 -0.01 -0.02 -0.02 -0.02 -0.01 -0.02 0.00 -0.02 0.03 18 1 0.03 -0.03 0.00 -0.01 -0.01 0.00 -0.33 -0.07 -0.34 25 26 27 A A A Frequencies -- 1397.1381 1432.9934 1444.7666 Red. masses -- 1.1763 1.1980 1.1431 Frc consts -- 1.3529 1.4495 1.4058 IR Inten -- 17.2065 3.0377 6.6467 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.02 -0.03 -0.03 -0.01 0.00 -0.01 2 1 0.05 -0.01 -0.02 0.12 -0.01 0.16 0.05 0.01 0.04 3 1 0.02 0.10 -0.04 0.13 0.13 0.14 0.02 0.00 0.05 4 1 -0.02 0.05 0.02 0.12 0.17 0.04 0.04 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.01 0.06 6 1 0.00 -0.01 0.00 0.02 -0.02 -0.06 -0.01 -0.03 -0.34 7 1 -0.03 0.05 0.01 0.01 0.07 -0.07 0.17 0.10 -0.34 8 1 0.03 0.05 0.01 0.00 0.09 -0.09 -0.14 0.09 -0.33 9 6 0.03 0.06 -0.04 -0.09 0.00 0.02 0.00 0.00 0.00 10 1 -0.38 -0.08 -0.07 0.58 -0.17 -0.04 0.04 -0.01 0.00 11 1 0.62 0.06 0.18 0.59 -0.09 -0.23 -0.06 0.00 0.00 12 6 0.00 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.08 0.00 13 1 0.02 0.07 -0.03 -0.02 -0.10 0.06 0.18 0.41 -0.03 14 1 -0.01 0.04 -0.02 0.02 -0.08 0.02 -0.17 0.41 -0.08 15 1 -0.01 0.04 0.02 0.03 -0.06 -0.02 0.02 0.39 0.11 16 7 0.00 0.03 -0.01 -0.02 0.05 0.04 0.00 -0.03 0.02 17 8 -0.01 -0.05 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 18 1 -0.40 -0.15 -0.43 0.10 0.00 0.08 0.03 0.00 0.01 28 29 30 A A A Frequencies -- 1451.9218 1486.1091 1495.8817 Red. masses -- 1.1446 1.0445 1.0607 Frc consts -- 1.4216 1.3591 1.3984 IR Inten -- 9.2223 0.1089 5.2990 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 -0.03 0.00 0.02 -0.02 0.05 -0.01 -0.01 2 1 0.37 0.01 0.20 -0.24 0.01 0.04 -0.22 0.02 0.45 3 1 0.21 0.22 0.29 0.00 -0.28 0.21 -0.20 -0.23 -0.31 4 1 0.37 0.19 0.06 0.22 -0.08 -0.03 -0.23 0.44 0.11 5 6 0.01 0.02 -0.05 -0.03 -0.03 0.00 -0.02 0.01 -0.02 6 1 -0.02 0.03 0.28 0.34 -0.05 -0.20 0.21 0.01 0.15 7 1 -0.12 -0.13 0.29 -0.15 0.02 0.21 0.00 -0.23 0.14 8 1 0.08 -0.14 0.28 0.22 0.41 0.03 0.02 0.04 0.02 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.02 10 1 -0.06 0.04 0.01 0.00 -0.02 0.00 0.01 -0.10 -0.01 11 1 -0.10 0.00 0.02 0.01 0.00 -0.02 0.03 -0.01 -0.10 12 6 0.00 -0.04 0.01 0.02 -0.01 0.02 -0.02 -0.02 0.01 13 1 0.07 0.20 -0.06 -0.13 0.08 -0.37 0.02 0.01 0.05 14 1 -0.07 0.21 -0.06 0.10 -0.14 -0.02 0.03 0.17 -0.20 15 1 -0.02 0.18 0.06 -0.31 0.18 0.05 0.21 0.13 0.06 16 7 -0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.01 0.02 0.00 0.00 0.01 0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1501.2786 1503.6263 1513.5470 Red. masses -- 1.1031 1.0841 1.0897 Frc consts -- 1.4648 1.4442 1.4707 IR Inten -- 3.4424 1.2049 25.6401 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.03 0.02 0.01 0.03 -0.01 -0.01 0.00 2 1 -0.23 -0.01 -0.26 0.04 -0.01 -0.27 0.17 0.00 -0.01 3 1 -0.05 -0.15 -0.01 -0.04 0.14 -0.21 0.05 0.14 0.00 4 1 -0.07 -0.29 -0.07 -0.28 -0.19 -0.05 0.00 0.02 0.01 5 6 0.02 -0.02 -0.04 -0.02 0.02 -0.03 -0.01 -0.03 0.01 6 1 -0.27 0.01 -0.01 0.27 0.02 0.22 0.19 -0.04 -0.30 7 1 -0.24 0.31 0.20 0.01 -0.32 0.18 -0.14 0.13 0.16 8 1 0.19 -0.06 0.37 0.02 0.04 0.01 0.19 0.36 0.01 9 6 -0.04 0.00 0.00 -0.03 0.00 0.01 0.04 0.03 0.03 10 1 0.17 -0.03 -0.01 0.14 -0.04 0.00 -0.20 -0.31 -0.05 11 1 0.15 -0.02 -0.04 0.13 -0.03 -0.06 -0.18 -0.01 -0.32 12 6 -0.02 -0.04 0.00 0.02 -0.03 -0.02 -0.01 0.02 -0.02 13 1 0.08 0.06 0.11 0.18 0.34 0.01 0.13 -0.06 0.36 14 1 -0.02 0.28 -0.21 -0.26 0.09 0.34 -0.14 0.13 0.12 15 1 0.28 0.17 0.07 -0.30 -0.02 -0.03 0.20 -0.26 -0.07 16 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.03 0.00 0.03 0.05 0.00 0.03 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1521.4099 1530.2260 1540.4674 Red. masses -- 1.0549 1.0763 1.0730 Frc consts -- 1.4387 1.4849 1.5003 IR Inten -- 32.9430 17.1885 51.1030 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 2 1 0.39 0.00 -0.04 0.06 0.00 -0.11 -0.03 0.01 0.29 3 1 0.00 0.41 -0.34 0.07 0.08 0.07 -0.08 -0.09 -0.11 4 1 -0.40 0.08 0.02 0.03 -0.11 -0.03 -0.03 0.27 0.07 5 6 0.00 -0.01 0.00 -0.02 0.00 0.01 0.01 -0.02 0.01 6 1 -0.01 -0.02 -0.18 0.36 -0.02 -0.04 -0.17 -0.02 -0.22 7 1 -0.11 0.17 0.07 0.02 -0.22 0.10 -0.14 0.32 0.03 8 1 0.12 0.13 0.09 0.04 0.25 -0.14 0.13 0.05 0.19 9 6 0.00 0.00 -0.01 -0.03 -0.04 -0.05 -0.03 -0.03 -0.03 10 1 0.09 0.04 0.01 0.12 0.45 0.08 0.09 0.33 0.06 11 1 -0.09 0.01 0.05 0.06 0.03 0.46 0.03 0.02 0.34 12 6 0.00 0.00 0.02 -0.02 0.01 0.00 0.01 0.01 -0.02 13 1 -0.17 -0.06 -0.28 0.02 -0.17 0.23 0.14 0.19 0.11 14 1 0.19 -0.12 -0.20 0.03 0.14 -0.16 -0.20 -0.02 0.33 15 1 -0.06 0.23 0.07 0.34 -0.04 0.00 -0.20 -0.22 -0.08 16 7 0.00 -0.03 0.03 -0.02 0.00 0.00 0.03 -0.02 -0.02 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.02 0.03 0.00 0.00 -0.01 0.03 0.00 0.01 37 38 39 A A A Frequencies -- 3074.3299 3085.3340 3088.5923 Red. masses -- 1.0558 1.0316 1.0312 Frc consts -- 5.8792 5.7858 5.7959 IR Inten -- 8.9907 1.8118 2.2418 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.03 -0.02 -0.02 -0.01 -0.01 -0.01 2 1 0.01 -0.12 0.01 -0.02 0.51 -0.04 -0.01 0.18 -0.01 3 1 -0.08 0.04 0.05 0.41 -0.17 -0.21 0.13 -0.05 -0.07 4 1 0.01 0.04 -0.12 -0.03 -0.15 0.50 -0.01 -0.05 0.15 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 6 1 0.00 -0.04 0.00 0.00 -0.09 0.00 -0.02 -0.34 0.02 7 1 0.02 0.01 0.01 0.05 0.02 0.02 0.23 0.09 0.12 8 1 -0.02 0.01 0.01 -0.06 0.03 0.03 -0.27 0.14 0.13 9 6 -0.01 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.02 -0.19 0.75 0.00 -0.03 0.11 0.00 -0.01 0.06 11 1 0.04 0.58 -0.09 0.01 0.08 -0.01 0.00 0.06 -0.01 12 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.03 -0.01 13 1 -0.03 0.01 0.02 -0.20 0.08 0.10 0.37 -0.15 -0.17 14 1 0.03 0.01 0.02 0.17 0.07 0.11 -0.31 -0.14 -0.20 15 1 0.00 0.01 -0.05 0.02 0.07 -0.28 -0.03 -0.12 0.49 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3094.6777 3146.6699 3181.9286 Red. masses -- 1.0330 1.1152 1.1084 Frc consts -- 5.8286 6.5058 6.6121 IR Inten -- 1.2570 4.2656 0.0200 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.01 0.03 -0.05 2 1 -0.01 0.18 -0.01 0.00 -0.05 0.00 0.02 -0.33 0.02 3 1 0.15 -0.06 -0.07 0.00 0.00 0.00 -0.15 0.07 0.07 4 1 -0.01 -0.06 0.19 0.00 -0.02 0.05 -0.03 -0.14 0.47 5 6 -0.01 -0.01 0.03 0.00 0.00 0.00 0.01 -0.02 -0.01 6 1 0.03 0.51 -0.03 0.00 -0.02 0.00 0.01 0.16 -0.01 7 1 -0.34 -0.14 -0.18 -0.01 0.00 -0.01 0.02 0.00 0.01 8 1 0.39 -0.21 -0.19 0.03 -0.01 -0.02 -0.13 0.07 0.06 9 6 0.00 0.00 -0.01 0.00 -0.08 0.06 0.00 0.00 0.00 10 1 0.00 -0.03 0.12 -0.01 0.14 -0.58 0.00 0.00 0.00 11 1 0.00 0.08 -0.01 0.05 0.78 -0.11 0.00 0.00 0.00 12 6 0.00 0.02 -0.01 0.00 0.00 0.00 -0.03 0.01 0.06 13 1 0.21 -0.08 -0.10 -0.03 0.01 0.01 0.44 -0.18 -0.20 14 1 -0.18 -0.08 -0.12 0.01 0.00 0.00 -0.11 -0.04 -0.05 15 1 -0.02 -0.07 0.30 0.00 0.00 0.02 0.02 0.12 -0.50 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3184.4660 3186.2432 3189.6296 Red. masses -- 1.1086 1.1087 1.1082 Frc consts -- 6.6235 6.6316 6.6428 IR Inten -- 1.1421 0.4907 0.8741 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.03 -0.05 0.02 0.06 0.03 -0.04 -0.02 2 1 -0.03 0.64 -0.04 0.00 -0.14 0.02 -0.01 0.32 -0.03 3 1 -0.18 0.07 0.10 0.54 -0.22 -0.27 -0.38 0.15 0.19 4 1 0.03 0.12 -0.42 0.02 0.13 -0.42 0.00 -0.04 0.10 5 6 0.00 0.01 0.00 0.02 -0.05 -0.01 0.03 -0.07 -0.02 6 1 -0.01 -0.09 0.00 0.03 0.41 -0.02 0.04 0.56 -0.03 7 1 -0.02 -0.01 -0.01 0.04 0.01 0.01 0.08 0.02 0.04 8 1 0.09 -0.04 -0.04 -0.32 0.16 0.15 -0.43 0.21 0.21 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 -0.04 0.00 0.01 -0.03 0.00 0.00 -0.01 11 1 0.00 0.05 -0.01 0.00 0.03 0.00 0.00 0.03 0.00 12 6 -0.02 0.01 0.05 -0.01 0.00 0.02 0.01 0.00 -0.03 13 1 0.33 -0.13 -0.15 0.12 -0.05 -0.05 -0.15 0.06 0.07 14 1 -0.08 -0.03 -0.04 -0.03 -0.01 -0.02 0.08 0.03 0.04 15 1 0.02 0.10 -0.39 0.01 0.04 -0.15 -0.01 -0.05 0.19 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3198.9906 3206.1832 3824.7138 Red. masses -- 1.1082 1.1083 1.0678 Frc consts -- 6.6817 6.7125 9.2032 IR Inten -- 0.1529 0.3596 105.1435 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.02 -0.01 -0.01 0.02 -0.01 -0.01 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 6 0.02 0.01 0.00 -0.09 -0.03 -0.02 0.00 0.00 0.00 6 1 0.00 -0.09 0.01 0.00 0.26 -0.01 0.00 0.00 0.00 7 1 -0.17 -0.07 -0.09 0.69 0.28 0.37 0.00 0.00 0.00 8 1 -0.06 0.04 0.03 0.33 -0.18 -0.17 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 6 -0.08 -0.01 -0.04 -0.02 0.00 -0.01 0.00 0.00 0.00 13 1 0.38 -0.16 -0.19 0.10 -0.04 -0.05 0.00 0.00 0.00 14 1 0.64 0.29 0.41 0.16 0.07 0.10 0.00 0.00 0.00 15 1 -0.02 -0.06 0.23 0.00 -0.01 0.05 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.04 -0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.47 -0.71 0.52 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 7 and mass 14.00307 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 90.09189 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 396.39855 673.33459 674.99238 X 0.99972 0.01433 -0.01857 Y -0.02113 0.89393 -0.44771 Z 0.01018 0.44798 0.89399 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21850 0.12863 0.12832 Rotational constants (GHZ): 4.55285 2.68030 2.67372 Zero-point vibrational energy 443276.3 (Joules/Mol) 105.94558 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 188.63 307.12 367.90 385.44 413.20 (Kelvin) 492.12 511.14 565.20 623.85 645.64 793.93 1059.65 1206.51 1340.12 1413.39 1485.85 1546.89 1614.63 1629.46 1703.37 1754.12 1835.68 1854.97 1912.93 2010.17 2061.76 2078.69 2088.99 2138.18 2152.24 2160.00 2163.38 2177.65 2188.97 2201.65 2216.39 4423.27 4439.10 4443.79 4452.55 4527.35 4578.08 4581.73 4584.29 4589.16 4602.63 4612.98 5502.90 Zero-point correction= 0.168835 (Hartree/Particle) Thermal correction to Energy= 0.176525 Thermal correction to Enthalpy= 0.177469 Thermal correction to Gibbs Free Energy= 0.138222 Sum of electronic and zero-point Energies= -289.225872 Sum of electronic and thermal Energies= -289.218183 Sum of electronic and thermal Enthalpies= -289.217238 Sum of electronic and thermal Free Energies= -289.256485 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.771 28.605 82.603 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.407 Rotational 0.889 2.981 26.691 Vibrational 108.993 22.643 16.505 Vibration 1 0.612 1.922 2.930 Vibration 2 0.644 1.820 2.014 Vibration 3 0.666 1.753 1.691 Vibration 4 0.673 1.732 1.610 Vibration 5 0.684 1.698 1.490 Vibration 6 0.721 1.591 1.203 Vibration 7 0.731 1.564 1.143 Vibration 8 0.760 1.485 0.989 Vibration 9 0.794 1.397 0.847 Vibration 10 0.808 1.364 0.800 Vibration 11 0.907 1.136 0.540 Q Log10(Q) Ln(Q) Total Bot 0.264573D-63 -63.577454 -146.392498 Total V=0 0.120532D+15 14.081103 32.422937 Vib (Bot) 0.518066D-76 -76.285615 -175.654120 Vib (Bot) 1 0.155455D+01 0.191605 0.441187 Vib (Bot) 2 0.929156D+00 -0.031911 -0.073478 Vib (Bot) 3 0.761184D+00 -0.118510 -0.272880 Vib (Bot) 4 0.722185D+00 -0.141351 -0.325474 Vib (Bot) 5 0.666901D+00 -0.175939 -0.405114 Vib (Bot) 6 0.542175D+00 -0.265860 -0.612166 Vib (Bot) 7 0.517550D+00 -0.286048 -0.658649 Vib (Bot) 8 0.456083D+00 -0.340956 -0.785081 Vib (Bot) 9 0.400711D+00 -0.397169 -0.914515 Vib (Bot) 10 0.382542D+00 -0.417321 -0.960917 Vib (Bot) 11 0.283903D+00 -0.546830 -1.259122 Vib (V=0) 0.236016D+02 1.372942 3.161315 Vib (V=0) 1 0.213298D+01 0.328987 0.757521 Vib (V=0) 2 0.155515D+01 0.191771 0.441569 Vib (V=0) 3 0.141071D+01 0.149439 0.344096 Vib (V=0) 4 0.137838D+01 0.139369 0.320909 Vib (V=0) 5 0.133352D+01 0.125000 0.287823 Vib (V=0) 6 0.123753D+01 0.092557 0.213119 Vib (V=0) 7 0.121962D+01 0.086226 0.198542 Vib (V=0) 8 0.117677D+01 0.070690 0.162770 Vib (V=0) 9 0.114076D+01 0.057193 0.131692 Vib (V=0) 10 0.112955D+01 0.052907 0.121823 Vib (V=0) 11 0.107498D+01 0.031400 0.072301 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.336112D+08 7.526484 17.330369 Rotational 0.151942D+06 5.181677 11.931253 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000502 0.000000248 0.000000003 2 1 -0.000000369 0.000000009 -0.000000028 3 1 0.000000187 0.000000384 -0.000000640 4 1 0.000000462 0.000000076 -0.000000603 5 6 0.000000539 0.000000284 -0.000000132 6 1 -0.000000879 0.000000558 -0.000000036 7 1 -0.000000878 -0.000000178 -0.000000193 8 1 -0.000001008 0.000000807 -0.000000323 9 6 -0.000000905 -0.000000499 0.000000101 10 1 0.000000495 -0.000000454 0.000000181 11 1 0.000000229 0.000000414 0.000000870 12 6 0.000001077 -0.000000913 0.000000376 13 1 0.000000439 0.000000379 -0.000000920 14 1 0.000000435 0.000000061 0.000000213 15 1 0.000000392 0.000000080 -0.000000740 16 7 -0.000001452 0.000000079 0.000000509 17 8 0.000000211 -0.000001328 0.000000283 18 1 0.000000523 -0.000000006 0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001452 RMS 0.000000581 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000967 RMS 0.000000266 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 --- 0.00169 0.00323 0.00369 0.00412 0.00541 Eigenvalues --- 0.04629 0.04756 0.04793 0.04875 0.04928 Eigenvalues --- 0.04933 0.05089 0.05150 0.05249 0.05542 Eigenvalues --- 0.07392 0.09343 0.12524 0.12619 0.13040 Eigenvalues --- 0.13383 0.14023 0.15145 0.16695 0.17049 Eigenvalues --- 0.17157 0.17623 0.18087 0.19284 0.19454 Eigenvalues --- 0.22425 0.28779 0.29070 0.30051 0.32439 Eigenvalues --- 0.33917 0.34364 0.34890 0.35013 0.35042 Eigenvalues --- 0.35120 0.35276 0.35369 0.35599 0.35780 Eigenvalues --- 0.35975 0.46456 0.52573 Angle between quadratic step and forces= 71.69 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001672 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 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R2 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R3 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R4 2.84179 0.00000 0.00000 0.00000 0.00000 2.84179 R5 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R6 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R7 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R8 2.85205 0.00000 0.00000 0.00000 0.00000 2.85205 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 2.93427 0.00000 0.00000 0.00001 0.00001 2.93427 R12 2.59581 0.00000 0.00000 0.00000 0.00000 2.59581 R13 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R14 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R15 2.06214 0.00000 0.00000 0.00000 0.00000 2.06215 R16 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.91455 0.00000 0.00000 0.00000 0.00000 1.91454 A2 1.92142 0.00000 0.00000 0.00000 0.00000 1.92142 A3 1.90465 0.00000 0.00000 0.00000 0.00000 1.90465 A4 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A5 1.90012 0.00000 0.00000 0.00000 0.00000 1.90012 A6 1.90713 0.00000 0.00000 0.00000 0.00000 1.90714 A7 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A8 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A9 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A10 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A11 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A12 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A13 1.92554 0.00000 0.00000 0.00000 0.00000 1.92554 A14 1.84944 0.00000 0.00000 0.00000 0.00000 1.84943 A15 2.00118 0.00000 0.00000 0.00000 0.00000 2.00118 A16 1.83242 0.00000 0.00000 0.00000 0.00000 1.83242 A17 1.91739 0.00000 0.00000 -0.00001 -0.00001 1.91738 A18 1.92943 0.00000 0.00000 0.00001 0.00001 1.92944 A19 1.91764 0.00000 0.00000 0.00000 0.00000 1.91763 A20 1.91481 0.00000 0.00000 -0.00001 -0.00001 1.91480 A21 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A22 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A24 1.90355 0.00000 0.00000 0.00000 0.00000 1.90356 A25 1.92225 0.00000 0.00000 0.00000 0.00000 1.92225 A26 1.89221 0.00000 0.00000 0.00000 0.00000 1.89221 A27 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A28 1.89792 0.00000 0.00000 0.00000 0.00000 1.89792 A29 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A30 1.91614 0.00000 0.00000 -0.00001 -0.00001 1.91614 A31 1.94503 0.00000 0.00000 0.00001 0.00001 1.94504 D1 -1.06155 0.00000 0.00000 0.00001 0.00001 -1.06154 D2 1.01309 0.00000 0.00000 0.00001 0.00001 1.01310 D3 3.10988 0.00000 0.00000 0.00001 0.00001 3.10989 D4 1.02766 0.00000 0.00000 0.00001 0.00001 1.02767 D5 3.10230 0.00000 0.00000 0.00001 0.00001 3.10232 D6 -1.08409 0.00000 0.00000 0.00001 0.00001 -1.08408 D7 3.11983 0.00000 0.00000 0.00001 0.00001 3.11984 D8 -1.08871 0.00000 0.00000 0.00001 0.00001 -1.08870 D9 1.00808 0.00000 0.00000 0.00001 0.00001 1.00809 D10 0.96564 0.00000 0.00000 -0.00003 -0.00003 0.96562 D11 -1.10550 0.00000 0.00000 -0.00003 -0.00003 -1.10553 D12 3.08296 0.00000 0.00000 -0.00002 -0.00002 3.08294 D13 3.05464 0.00000 0.00000 -0.00003 -0.00003 3.05462 D14 0.98350 0.00000 0.00000 -0.00003 -0.00003 0.98347 D15 -1.11123 0.00000 0.00000 -0.00002 -0.00002 -1.11125 D16 -1.12558 0.00000 0.00000 -0.00003 -0.00003 -1.12560 D17 3.08646 0.00000 0.00000 -0.00003 -0.00003 3.08644 D18 0.99174 0.00000 0.00000 -0.00002 -0.00002 0.99172 D19 0.98721 0.00000 0.00000 0.00000 0.00000 0.98721 D20 3.07715 0.00000 0.00000 0.00000 0.00000 3.07715 D21 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D22 -1.05104 0.00000 0.00000 0.00000 0.00000 -1.05105 D23 1.03890 0.00000 0.00000 0.00000 0.00000 1.03890 D24 3.13159 0.00000 0.00000 0.00000 0.00000 3.13159 D25 -3.11786 0.00000 0.00000 0.00001 0.00001 -3.11785 D26 -1.02791 0.00000 0.00000 0.00001 0.00001 -1.02791 D27 1.06478 0.00000 0.00000 0.00001 0.00001 1.06479 D28 0.27544 0.00000 0.00000 0.00009 0.00009 0.27552 D29 2.45539 0.00000 0.00000 0.00008 0.00008 2.45548 D30 -1.81353 0.00000 0.00000 0.00008 0.00008 -1.81345 D31 1.05644 0.00000 0.00000 -0.00001 -0.00001 1.05642 D32 -1.06092 0.00000 0.00000 -0.00002 -0.00002 -1.06094 D33 3.13871 0.00000 0.00000 -0.00002 -0.00002 3.13869 D34 -3.13819 0.00000 0.00000 -0.00001 -0.00001 -3.13821 D35 1.02763 0.00000 0.00000 -0.00002 -0.00002 1.02761 D36 -1.05592 0.00000 0.00000 -0.00002 -0.00002 -1.05594 D37 -1.03271 0.00000 0.00000 -0.00001 -0.00001 -1.03272 D38 3.13312 0.00000 0.00000 -0.00001 -0.00001 3.13310 D39 1.04956 0.00000 0.00000 -0.00001 -0.00001 1.04955 Item Value Threshold Converged? 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THE LARGE CHUNKS RISE TO THE TOP. Job cpu time: 0 days 0 hours 21 minutes 23.5 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 4 Scr= 2 Normal termination of Gaussian 09 at Thu Feb 12 16:43:58 2015.