Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6820. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jh3416\2ND YEAR\MiniProj\NCH4preoptjh34v2.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-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=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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=2,38=5/2; 7//1,2,3,16; 1/14=-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; ------------------ NMe4+ Optimisation ------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.12861 -0.19642 0.54683 H -1.51716 0.85024 0.54683 H -1.51718 -0.72062 -0.35908 H -1.52051 -0.71878 1.45262 C 0.9186 -1.61304 0.51229 C 0.91823 0.54398 1.75526 H 2.03474 -1.60772 0.4863 H 0.58893 -2.17796 1.41734 H 0.5439 -2.14739 -0.39355 H 0.58792 0.04455 2.69782 H 2.03437 0.56345 1.73808 H 0.5437 1.59572 1.76281 N 0.38546 -0.19642 0.54683 C 0.84723 0.50054 -0.66226 H 1.91701 0.51158 -0.68096 H 0.48058 -0.00825 -1.52921 H 0.48022 1.50562 -0.6567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1164 estimate D2E/DX2 ! ! R2 R(1,3) 1.1164 estimate D2E/DX2 ! ! R3 R(1,4) 1.1166 estimate D2E/DX2 ! ! R4 R(1,13) 1.5141 estimate D2E/DX2 ! ! R5 R(5,7) 1.1165 estimate D2E/DX2 ! ! R6 R(5,8) 1.1167 estimate D2E/DX2 ! ! R7 R(5,9) 1.1165 estimate D2E/DX2 ! ! R8 R(5,13) 1.514 estimate D2E/DX2 ! ! R9 R(6,10) 1.1167 estimate D2E/DX2 ! ! R10 R(6,11) 1.1164 estimate D2E/DX2 ! ! R11 R(6,12) 1.1165 estimate D2E/DX2 ! ! R12 R(6,13) 1.514 estimate D2E/DX2 ! ! R13 R(13,14) 1.47 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! R16 R(14,17) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.6055 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.446 estimate D2E/DX2 ! ! A3 A(2,1,13) 110.3664 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.4462 estimate D2E/DX2 ! ! A5 A(3,1,13) 110.3674 estimate D2E/DX2 ! ! A6 A(4,1,13) 110.5459 estimate D2E/DX2 ! ! A7 A(7,5,8) 108.4467 estimate D2E/DX2 ! ! A8 A(7,5,9) 108.5976 estimate D2E/DX2 ! ! A9 A(7,5,13) 110.3714 estimate D2E/DX2 ! ! A10 A(8,5,9) 108.4451 estimate D2E/DX2 ! ! A11 A(8,5,13) 110.5421 estimate D2E/DX2 ! ! A12 A(9,5,13) 110.3742 estimate D2E/DX2 ! ! A13 A(10,6,11) 108.4512 estimate D2E/DX2 ! ! A14 A(10,6,12) 108.4449 estimate D2E/DX2 ! ! A15 A(10,6,13) 110.5421 estimate D2E/DX2 ! ! A16 A(11,6,12) 108.6049 estimate D2E/DX2 ! ! A17 A(11,6,13) 110.3677 estimate D2E/DX2 ! ! A18 A(12,6,13) 110.3667 estimate D2E/DX2 ! ! A19 A(1,13,5) 110.6182 estimate D2E/DX2 ! ! A20 A(1,13,6) 110.6028 estimate D2E/DX2 ! ! A21 A(1,13,14) 108.3085 estimate D2E/DX2 ! ! A22 A(5,13,6) 110.6013 estimate D2E/DX2 ! ! A23 A(5,13,14) 108.3146 estimate D2E/DX2 ! ! A24 A(6,13,14) 108.3057 estimate D2E/DX2 ! ! A25 A(13,14,15) 109.4712 estimate D2E/DX2 ! ! A26 A(13,14,16) 109.4712 estimate D2E/DX2 ! ! A27 A(13,14,17) 109.4712 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4713 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,13,5) -178.603 estimate D2E/DX2 ! ! D2 D(2,1,13,6) 58.5042 estimate D2E/DX2 ! ! D3 D(2,1,13,14) -60.0395 estimate D2E/DX2 ! ! D4 D(3,1,13,5) -58.5474 estimate D2E/DX2 ! ! D5 D(3,1,13,6) 178.5598 estimate D2E/DX2 ! ! D6 D(3,1,13,14) 60.0161 estimate D2E/DX2 ! ! D7 D(4,1,13,5) 61.4253 estimate D2E/DX2 ! ! D8 D(4,1,13,6) -61.4675 estimate D2E/DX2 ! ! D9 D(4,1,13,14) 179.9887 estimate D2E/DX2 ! ! D10 D(7,5,13,1) 178.5705 estimate D2E/DX2 ! ! D11 D(7,5,13,6) -58.5358 estimate D2E/DX2 ! ! D12 D(7,5,13,14) 60.0107 estimate D2E/DX2 ! ! D13 D(8,5,13,1) -61.456 estimate D2E/DX2 ! ! D14 D(8,5,13,6) 61.4376 estimate D2E/DX2 ! ! D15 D(8,5,13,14) 179.9842 estimate D2E/DX2 ! ! D16 D(9,5,13,1) 58.5172 estimate D2E/DX2 ! ! D17 D(9,5,13,6) -178.5891 estimate D2E/DX2 ! ! D18 D(9,5,13,14) -60.0426 estimate D2E/DX2 ! ! D19 D(10,6,13,1) 61.4235 estimate D2E/DX2 ! ! D20 D(10,6,13,5) -61.4791 estimate D2E/DX2 ! ! D21 D(10,6,13,14) 179.9689 estimate D2E/DX2 ! ! D22 D(11,6,13,1) -178.5999 estimate D2E/DX2 ! ! D23 D(11,6,13,5) 58.4975 estimate D2E/DX2 ! ! D24 D(11,6,13,14) -60.0544 estimate D2E/DX2 ! ! D25 D(12,6,13,1) -58.5446 estimate D2E/DX2 ! ! D26 D(12,6,13,5) 178.5528 estimate D2E/DX2 ! ! D27 D(12,6,13,14) 60.0009 estimate D2E/DX2 ! ! D28 D(1,13,14,15) 179.9875 estimate D2E/DX2 ! ! D29 D(1,13,14,16) -60.0125 estimate D2E/DX2 ! ! D30 D(1,13,14,17) 59.9875 estimate D2E/DX2 ! ! D31 D(5,13,14,15) -59.9974 estimate D2E/DX2 ! ! D32 D(5,13,14,16) 60.0026 estimate D2E/DX2 ! ! D33 D(5,13,14,17) -179.9974 estimate D2E/DX2 ! ! D34 D(6,13,14,15) 59.9959 estimate D2E/DX2 ! ! D35 D(6,13,14,16) 179.9959 estimate D2E/DX2 ! ! D36 D(6,13,14,17) -60.0041 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.128613 -0.196418 0.546834 2 1 0 -1.517163 0.850237 0.546834 3 1 0 -1.517179 -0.720619 -0.359078 4 1 0 -1.520509 -0.718780 1.452622 5 6 0 0.918601 -1.613045 0.512286 6 6 0 0.918227 0.543981 1.755256 7 1 0 2.034742 -1.607717 0.486298 8 1 0 0.588934 -2.177958 1.417341 9 1 0 0.543902 -2.147388 -0.393553 10 1 0 0.587921 0.044545 2.697820 11 1 0 2.034373 0.563452 1.738083 12 1 0 0.543704 1.595719 1.762805 13 7 0 0.385455 -0.196418 0.546834 14 6 0 0.847232 0.500542 -0.662260 15 1 0 1.917012 0.511576 -0.680960 16 1 0 0.480585 -0.008254 -1.529206 17 1 0 0.480223 1.505616 -0.656702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.116449 0.000000 3 H 1.116444 1.813357 0.000000 4 H 1.116645 1.811706 1.811704 0.000000 5 C 2.489801 3.464376 2.736553 2.762825 0.000000 6 C 2.489584 2.735910 3.464221 2.762894 2.489525 7 H 3.464426 4.319865 3.757359 3.789961 1.116456 8 H 2.763015 3.789907 3.116924 2.565189 1.116661 9 H 2.736406 3.757402 2.506973 3.116260 1.116452 10 H 2.762479 3.115647 3.789663 2.564890 2.762881 11 H 3.464240 3.756957 4.319774 3.789828 2.735812 12 H 2.736235 2.506292 3.757000 3.116744 3.464176 13 N 1.514068 2.171507 2.171515 2.173939 1.514025 14 C 2.419013 2.678537 2.678356 3.400834 2.419070 15 H 3.359250 3.662749 3.662728 4.228770 2.633376 16 H 2.633413 3.006318 2.422338 3.660673 2.633420 17 H 2.633206 2.422307 3.005714 3.660617 3.359279 6 7 8 9 10 6 C 0.000000 7 H 2.736177 0.000000 8 H 2.762530 1.811733 0.000000 9 H 3.464241 1.813281 1.811712 0.000000 10 H 1.116676 3.116744 2.564985 3.789867 0.000000 11 H 1.116448 2.506180 3.115686 3.756864 1.811790 12 H 1.116457 3.756949 3.789727 4.319807 1.811725 13 N 1.514041 2.171538 2.173865 2.171570 2.173890 14 C 2.418948 2.678455 3.400856 2.678758 3.400781 15 H 2.633205 2.422344 3.660635 3.006346 3.660704 16 H 3.359195 3.005985 3.660805 2.422728 4.228719 17 H 2.633274 3.662761 4.228734 3.663023 3.660485 11 12 13 14 15 11 H 0.000000 12 H 1.813362 0.000000 13 N 2.171499 2.171493 0.000000 14 C 2.678602 2.678149 1.470000 0.000000 15 H 2.422444 3.005550 2.086720 1.070000 0.000000 16 H 3.662825 3.662520 2.086720 1.070000 1.747303 17 H 3.006335 2.422017 2.086720 1.070000 1.747303 16 17 16 H 0.000000 17 H 1.747303 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 1.273530 -0.666321 -0.484309 2 1 0 2.166299 -0.109766 -0.110589 3 1 0 1.326043 -1.716699 -0.109616 4 1 0 1.311607 -0.686905 -1.600115 5 6 0 -1.214119 -0.769821 -0.483410 6 6 0 -0.059976 1.436009 -0.484059 7 1 0 -2.149814 -0.289756 -0.108592 8 1 0 -1.251386 -0.793017 -1.599207 9 1 0 -1.178755 -1.821106 -0.109222 10 1 0 -0.061678 1.479370 -1.599892 11 1 0 -0.988116 1.930919 -0.109791 12 1 0 0.823668 2.006561 -0.109730 13 7 0 -0.000021 -0.000085 -0.008286 14 6 0 0.000581 0.000178 1.461714 15 1 0 -0.893105 0.467952 1.818663 16 1 0 0.042595 -1.007695 1.818543 17 1 0 0.852692 0.540468 1.817935 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6733283 4.6727309 4.4906764 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 212.5817143796 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473790. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.174286858 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0112 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.65302 -10.42148 -10.42148 -10.42146 -10.40485 Alpha occ. eigenvalues -- -1.20131 -0.92767 -0.92073 -0.92071 -0.80605 Alpha occ. eigenvalues -- -0.70081 -0.70080 -0.69678 -0.61699 -0.61699 Alpha occ. eigenvalues -- -0.57900 -0.57897 -0.57583 -0.57404 -0.57404 Alpha occ. eigenvalues -- -0.57335 Alpha virt. eigenvalues -- -0.13014 -0.07768 -0.07188 -0.07187 -0.05947 Alpha virt. eigenvalues -- -0.03266 -0.03265 -0.02094 -0.02093 -0.01931 Alpha virt. eigenvalues -- -0.00526 -0.00526 0.00519 0.02721 0.03817 Alpha virt. eigenvalues -- 0.03818 0.29113 0.29116 0.29117 0.30399 Alpha virt. eigenvalues -- 0.30399 0.37629 0.45476 0.45478 0.45801 Alpha virt. eigenvalues -- 0.53979 0.54398 0.54399 0.62394 0.62818 Alpha virt. eigenvalues -- 0.62820 0.66951 0.67205 0.68272 0.68275 Alpha virt. eigenvalues -- 0.71651 0.72755 0.72755 0.73271 0.73912 Alpha virt. eigenvalues -- 0.73915 0.75842 0.75843 0.79239 1.04013 Alpha virt. eigenvalues -- 1.04014 1.24589 1.24602 1.29476 1.29648 Alpha virt. eigenvalues -- 1.31177 1.31179 1.57272 1.60712 1.60716 Alpha virt. eigenvalues -- 1.61685 1.62168 1.62173 1.68202 1.68203 Alpha virt. eigenvalues -- 1.70968 1.81721 1.82241 1.82243 1.83724 Alpha virt. eigenvalues -- 1.83960 1.86104 1.86110 1.90129 1.90206 Alpha virt. eigenvalues -- 1.90211 1.90819 1.94405 1.94406 2.09535 Alpha virt. eigenvalues -- 2.09538 2.10528 2.17872 2.20491 2.20493 Alpha virt. eigenvalues -- 2.37353 2.37353 2.42796 2.43755 2.43758 Alpha virt. eigenvalues -- 2.46928 2.47209 2.47216 2.51434 2.61734 Alpha virt. eigenvalues -- 2.63893 2.63896 2.67887 2.67889 2.71946 Alpha virt. eigenvalues -- 2.76619 2.76623 2.89678 2.96705 2.96708 Alpha virt. eigenvalues -- 3.07423 3.17141 3.17672 3.17673 3.19019 Alpha virt. eigenvalues -- 3.22280 3.22281 3.33261 3.33263 3.97611 Alpha virt. eigenvalues -- 4.30013 4.32803 4.32807 4.34469 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.952939 0.385265 0.385262 0.384104 -0.043682 -0.043706 2 H 0.385265 0.501219 -0.023322 -0.023012 0.003366 -0.002669 3 H 0.385262 -0.023322 0.501217 -0.023010 -0.002667 0.003367 4 H 0.384104 -0.023012 -0.023010 0.501483 -0.002369 -0.002373 5 C -0.043682 0.003366 -0.002667 -0.002369 4.952946 -0.043712 6 C -0.043706 -0.002669 0.003367 -0.002373 -0.043712 4.952985 7 H 0.003365 -0.000150 0.000010 -0.000005 0.385264 -0.002673 8 H -0.002371 -0.000005 -0.000278 0.002537 0.384106 -0.002371 9 H -0.002666 0.000010 0.002713 -0.000279 0.385258 0.003367 10 H -0.002371 -0.000279 -0.000005 0.002538 -0.002372 0.384103 11 H 0.003367 0.000010 -0.000150 -0.000005 -0.002669 0.385265 12 H -0.002671 0.002715 0.000010 -0.000278 0.003367 0.385263 13 N 0.241697 -0.026849 -0.026852 -0.026845 0.241700 0.241694 14 C -0.050491 -0.003380 -0.003378 0.003885 -0.050483 -0.050498 15 H 0.004459 0.000028 0.000028 -0.000202 -0.003370 -0.003368 16 H -0.003371 -0.000427 0.003212 0.000024 -0.003366 0.004460 17 H -0.003368 0.003211 -0.000428 0.000024 0.004459 -0.003374 7 8 9 10 11 12 1 C 0.003365 -0.002371 -0.002666 -0.002371 0.003367 -0.002671 2 H -0.000150 -0.000005 0.000010 -0.000279 0.000010 0.002715 3 H 0.000010 -0.000278 0.002713 -0.000005 -0.000150 0.000010 4 H -0.000005 0.002537 -0.000279 0.002538 -0.000005 -0.000278 5 C 0.385264 0.384106 0.385258 -0.002372 -0.002669 0.003367 6 C -0.002673 -0.002371 0.003367 0.384103 0.385265 0.385263 7 H 0.501219 -0.023010 -0.023328 -0.000278 0.002716 0.000010 8 H -0.023010 0.501491 -0.023010 0.002537 -0.000279 -0.000005 9 H -0.023328 -0.023010 0.501219 -0.000005 0.000010 -0.000150 10 H -0.000278 0.002537 -0.000005 0.501499 -0.023006 -0.023013 11 H 0.002716 -0.000279 0.000010 -0.023006 0.501218 -0.023322 12 H 0.000010 -0.000005 -0.000150 -0.023013 -0.023322 0.501239 13 N -0.026846 -0.026851 -0.026847 -0.026853 -0.026852 -0.026853 14 C -0.003378 0.003885 -0.003377 0.003886 -0.003380 -0.003380 15 H 0.003211 0.000024 -0.000427 0.000024 0.003211 -0.000428 16 H -0.000427 0.000024 0.003210 -0.000203 0.000028 0.000028 17 H 0.000028 -0.000202 0.000028 0.000024 -0.000427 0.003213 13 14 15 16 17 1 C 0.241697 -0.050491 0.004459 -0.003371 -0.003368 2 H -0.026849 -0.003380 0.000028 -0.000427 0.003211 3 H -0.026852 -0.003378 0.000028 0.003212 -0.000428 4 H -0.026845 0.003885 -0.000202 0.000024 0.000024 5 C 0.241700 -0.050483 -0.003370 -0.003366 0.004459 6 C 0.241694 -0.050498 -0.003368 0.004460 -0.003374 7 H -0.026846 -0.003378 0.003211 -0.000427 0.000028 8 H -0.026851 0.003885 0.000024 0.000024 -0.000202 9 H -0.026847 -0.003377 -0.000427 0.003210 0.000028 10 H -0.026853 0.003886 0.000024 -0.000203 0.000024 11 H -0.026852 -0.003380 0.003211 0.000028 -0.000427 12 H -0.026853 -0.003380 -0.000428 0.000028 0.003213 13 N 6.745206 0.246993 -0.030590 -0.030589 -0.030589 14 C 0.246993 4.921945 0.394562 0.394560 0.394564 15 H -0.030590 0.394562 0.501542 -0.023811 -0.023813 16 H -0.030589 0.394560 -0.023811 0.501535 -0.023811 17 H -0.030589 0.394564 -0.023813 -0.023811 0.501540 Mulliken charges: 1 1 C -0.205761 2 H 0.184269 3 H 0.184269 4 H 0.183785 5 C -0.205775 6 C -0.205759 7 H 0.184272 8 H 0.183781 9 H 0.184272 10 H 0.183775 11 H 0.184264 12 H 0.184254 13 N -0.383872 14 C -0.192534 15 H 0.178918 16 H 0.178923 17 H 0.178919 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.346562 5 C 0.346550 6 C 0.346534 13 N -0.383872 14 C 0.344227 Electronic spatial extent (au): = 449.4271 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= -0.0897 Tot= 0.0897 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4877 YY= -25.4899 ZZ= -26.3266 XY= 0.0002 XZ= -0.0004 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2804 YY= 0.2781 ZZ= -0.5585 XY= 0.0002 XZ= -0.0004 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1681 YYY= 1.3557 ZZZ= 0.6143 XYY= -0.1704 XXY= -1.3587 XXZ= -0.7665 XZZ= 0.0018 YZZ= -0.0001 YYZ= -0.7652 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -174.8320 YYYY= -174.8054 ZZZZ= -161.8393 XXXY= 0.0057 XXXZ= -0.5994 YYYX= -0.0006 YYYZ= -4.7333 ZZZX= 0.0030 ZZZY= 0.0017 XXYY= -58.2687 XXZZ= -60.1393 YYZZ= -60.1323 XXYZ= 4.7333 YYXZ= 0.5934 ZZXY= -0.0032 N-N= 2.125817143796D+02 E-N=-9.104834552151D+02 KE= 2.118123223798D+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 -0.021747356 -0.002948285 0.005085637 2 1 0.009482559 -0.013733511 -0.000016501 3 1 0.009482469 0.006890460 0.011876709 4 1 0.009112507 0.006853699 -0.011885859 5 6 0.005020451 -0.021500801 0.004631586 6 6 0.005020476 0.006759059 0.020920681 7 1 -0.016196081 0.004042511 0.000434071 8 1 0.002935239 0.011130595 -0.011794715 9 1 0.003373990 0.011125026 0.011977740 10 1 0.002951367 0.004622134 -0.015550900 11 1 -0.016188403 -0.002386541 -0.003274283 12 1 0.003384940 -0.015947623 -0.003608451 13 7 -0.004267828 -0.006417294 0.011213451 14 6 0.003040202 0.004579385 -0.007975896 15 1 0.014624147 0.000149248 -0.000256409 16 1 -0.005010972 -0.006956947 -0.011851617 17 1 -0.005017706 0.013738885 0.000074756 ------------------------------------------------------------------- Cartesian Forces: Max 0.021747356 RMS 0.009834290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024313844 RMS 0.007044919 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00766 0.04327 Eigenvalues --- 0.05106 0.05109 0.05532 0.05532 0.05532 Eigenvalues --- 0.05544 0.05544 0.05544 0.06065 0.06065 Eigenvalues --- 0.14440 0.14442 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.30945 Eigenvalues --- 0.30948 0.30949 0.31903 0.31905 0.31906 Eigenvalues --- 0.31926 0.31926 0.31926 0.31927 0.31927 Eigenvalues --- 0.31927 0.35740 0.37230 0.37230 0.37230 RFO step: Lambda=-1.35953823D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04620283 RMS(Int)= 0.00060912 Iteration 2 RMS(Cart)= 0.00045175 RMS(Int)= 0.00026091 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00026091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10978 -0.01618 0.00000 -0.04860 -0.04860 2.06119 R2 2.10977 -0.01617 0.00000 -0.04858 -0.04858 2.06119 R3 2.11015 -0.01605 0.00000 -0.04823 -0.04823 2.06192 R4 2.86117 -0.00633 0.00000 -0.01960 -0.01960 2.84158 R5 2.10980 -0.01618 0.00000 -0.04862 -0.04862 2.06118 R6 2.11018 -0.01606 0.00000 -0.04827 -0.04827 2.06191 R7 2.10979 -0.01617 0.00000 -0.04859 -0.04859 2.06120 R8 2.86109 -0.00632 0.00000 -0.01957 -0.01957 2.84152 R9 2.11021 -0.01607 0.00000 -0.04830 -0.04830 2.06191 R10 2.10978 -0.01618 0.00000 -0.04860 -0.04860 2.06119 R11 2.10980 -0.01618 0.00000 -0.04862 -0.04862 2.06118 R12 2.86112 -0.00631 0.00000 -0.01952 -0.01952 2.84160 R13 2.77790 0.02431 0.00000 0.06554 0.06554 2.84343 R14 2.02201 0.01463 0.00000 0.03790 0.03790 2.05991 R15 2.02201 0.01463 0.00000 0.03790 0.03790 2.05991 R16 2.02201 0.01463 0.00000 0.03790 0.03790 2.05991 A1 1.89552 0.00433 0.00000 0.02422 0.02386 1.91939 A2 1.89274 0.00413 0.00000 0.02415 0.02390 1.91664 A3 1.92626 -0.00429 0.00000 -0.02491 -0.02521 1.90105 A4 1.89274 0.00413 0.00000 0.02414 0.02388 1.91663 A5 1.92627 -0.00430 0.00000 -0.02494 -0.02524 1.90104 A6 1.92939 -0.00358 0.00000 -0.02023 -0.02048 1.90891 A7 1.89275 0.00413 0.00000 0.02413 0.02387 1.91663 A8 1.89538 0.00435 0.00000 0.02432 0.02396 1.91935 A9 1.92634 -0.00431 0.00000 -0.02500 -0.02530 1.90104 A10 1.89272 0.00413 0.00000 0.02416 0.02390 1.91663 A11 1.92932 -0.00357 0.00000 -0.02017 -0.02043 1.90890 A12 1.92639 -0.00431 0.00000 -0.02499 -0.02529 1.90110 A13 1.89283 0.00412 0.00000 0.02408 0.02382 1.91665 A14 1.89272 0.00413 0.00000 0.02414 0.02389 1.91661 A15 1.92932 -0.00357 0.00000 -0.02020 -0.02045 1.90887 A16 1.89551 0.00433 0.00000 0.02423 0.02387 1.91939 A17 1.92628 -0.00428 0.00000 -0.02487 -0.02517 1.90111 A18 1.92626 -0.00430 0.00000 -0.02495 -0.02525 1.90102 A19 1.93065 -0.00133 0.00000 -0.02324 -0.02424 1.90641 A20 1.93038 -0.00131 0.00000 -0.02302 -0.02402 1.90636 A21 1.89034 0.00138 0.00000 0.02415 0.02451 1.91485 A22 1.93036 -0.00130 0.00000 -0.02300 -0.02401 1.90635 A23 1.89045 0.00137 0.00000 0.02408 0.02444 1.91489 A24 1.89029 0.00137 0.00000 0.02423 0.02459 1.91488 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A28 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A29 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 D1 -3.11721 -0.00167 0.00000 -0.02961 -0.02945 3.13652 D2 1.02109 0.00181 0.00000 0.03162 0.03141 1.05250 D3 -1.04789 0.00006 0.00000 0.00085 0.00082 -1.04706 D4 -1.02184 -0.00180 0.00000 -0.03153 -0.03132 -1.05316 D5 3.11646 0.00168 0.00000 0.02970 0.02954 -3.13719 D6 1.04748 -0.00007 0.00000 -0.00107 -0.00104 1.04644 D7 1.07207 -0.00174 0.00000 -0.03059 -0.03040 1.04167 D8 -1.07281 0.00174 0.00000 0.03065 0.03046 -1.04235 D9 3.14140 -0.00001 0.00000 -0.00013 -0.00013 3.14127 D10 3.11664 0.00167 0.00000 0.02964 0.02948 -3.13706 D11 -1.02164 -0.00181 0.00000 -0.03160 -0.03138 -1.05303 D12 1.04738 -0.00006 0.00000 -0.00086 -0.00084 1.04655 D13 -1.07261 0.00174 0.00000 0.03057 0.03038 -1.04223 D14 1.07229 -0.00174 0.00000 -0.03068 -0.03049 1.04180 D15 3.14132 0.00000 0.00000 0.00006 0.00006 3.14138 D16 1.02132 0.00180 0.00000 0.03153 0.03132 1.05264 D17 -3.11697 -0.00168 0.00000 -0.02971 -0.02955 3.13667 D18 -1.04794 0.00007 0.00000 0.00103 0.00100 -1.04694 D19 1.07204 -0.00175 0.00000 -0.03064 -0.03046 1.04159 D20 -1.07301 0.00175 0.00000 0.03072 0.03054 -1.04248 D21 3.14105 0.00000 0.00000 0.00008 0.00008 3.14113 D22 -3.11716 -0.00168 0.00000 -0.02972 -0.02956 3.13647 D23 1.02097 0.00181 0.00000 0.03165 0.03143 1.05241 D24 -1.04815 0.00007 0.00000 0.00100 0.00098 -1.04717 D25 -1.02180 -0.00181 0.00000 -0.03161 -0.03139 -1.05319 D26 3.11633 0.00168 0.00000 0.02976 0.02960 -3.13725 D27 1.04721 -0.00006 0.00000 -0.00088 -0.00086 1.04636 D28 3.14137 0.00001 0.00000 0.00010 0.00011 3.14148 D29 -1.04742 0.00001 0.00000 0.00009 0.00009 -1.04733 D30 1.04698 0.00001 0.00000 0.00009 0.00010 1.04708 D31 -1.04715 -0.00001 0.00000 -0.00012 -0.00012 -1.04727 D32 1.04724 -0.00001 0.00000 -0.00014 -0.00014 1.04711 D33 -3.14155 -0.00001 0.00000 -0.00013 -0.00013 3.14151 D34 1.04713 0.00000 0.00000 -0.00002 -0.00002 1.04711 D35 3.14152 0.00000 0.00000 -0.00003 -0.00003 3.14149 D36 -1.04727 0.00000 0.00000 -0.00003 -0.00003 -1.04730 Item Value Threshold Converged? Maximum Force 0.024314 0.000450 NO RMS Force 0.007045 0.000300 NO Maximum Displacement 0.131732 0.001800 NO RMS Displacement 0.046369 0.001200 NO Predicted change in Energy=-7.190145D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.114213 -0.209512 0.569474 2 1 0 -1.480534 0.817846 0.576147 3 1 0 -1.480395 -0.729874 -0.316435 4 1 0 -1.450799 -0.728062 1.468562 5 6 0 0.901773 -1.604545 0.535420 6 6 0 0.901520 0.519748 1.759613 7 1 0 1.992175 -1.585241 0.516934 8 1 0 0.556108 -2.116305 1.434949 9 1 0 0.523190 -2.116823 -0.349992 10 1 0 0.555270 -0.001634 2.653374 11 1 0 1.991938 0.525752 1.734142 12 1 0 0.523187 1.542760 1.758472 13 7 0 0.389033 -0.190998 0.537590 14 6 0 0.861694 0.522307 -0.700090 15 1 0 1.951527 0.533530 -0.719155 16 1 0 0.488164 0.003901 -1.583242 17 1 0 0.487813 1.546225 -0.694509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090733 0.000000 3 H 1.090734 1.786656 0.000000 4 H 1.091120 1.785250 1.785244 0.000000 5 C 2.451831 3.397796 2.676832 2.678352 0.000000 6 C 2.451822 2.676496 3.397801 2.678646 2.451789 7 H 3.397799 4.223510 3.672179 3.673476 1.090730 8 H 2.678596 3.673512 3.022728 2.440497 1.091116 9 H 2.676629 3.672182 2.437028 3.021991 1.090738 10 H 2.678251 3.021740 3.673423 2.440449 2.678641 11 H 3.397829 3.672101 4.223572 3.673557 2.676483 12 H 2.676799 2.436861 3.672117 3.022797 3.397750 13 N 1.503699 2.124743 2.124738 2.130758 1.503670 14 C 2.459992 2.683683 2.683380 3.407946 2.459998 15 H 3.407557 3.679360 3.679193 4.237163 2.692082 16 H 2.692090 3.033355 2.453253 3.689019 2.692008 17 H 2.691979 2.453465 3.032723 3.689102 3.407556 6 7 8 9 10 6 C 0.000000 7 H 2.676707 0.000000 8 H 2.678337 1.785237 0.000000 9 H 3.397804 1.786633 1.785245 0.000000 10 H 1.091117 3.022728 2.440572 3.673590 0.000000 11 H 1.090732 2.436778 3.021852 3.672062 1.785256 12 H 1.090729 3.672020 3.673486 4.223525 1.785225 13 N 1.503709 2.124713 2.130722 2.124760 2.130736 14 C 2.460027 2.683447 3.407938 2.683684 3.407951 15 H 2.692025 2.453315 3.689036 3.033282 3.689158 16 H 3.407586 3.032847 3.689088 2.453489 4.237152 17 H 2.692122 3.679236 4.237143 3.679384 3.689002 11 12 13 14 15 11 H 0.000000 12 H 1.786652 0.000000 13 N 2.124799 2.124727 0.000000 14 C 2.683831 2.683363 1.504680 0.000000 15 H 2.453642 3.032711 2.132073 1.090058 0.000000 16 H 3.679498 3.679180 2.132075 1.090058 1.780052 17 H 3.033497 2.453238 2.132081 1.090058 1.780062 16 17 16 H 0.000000 17 H 1.780059 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.502036 -1.376407 -0.333706 2 1 0 0.136023 -2.078939 0.416083 3 1 0 0.133151 -1.658968 -1.320511 4 1 0 1.593144 -1.371190 -0.334256 5 6 0 0.503477 0.975699 -1.025856 6 6 0 0.506694 0.399086 1.357162 7 1 0 0.138059 1.972693 -0.776527 8 1 0 1.594574 0.970185 -1.022723 9 1 0 0.135054 0.678888 -2.008647 10 1 0 1.597777 0.395610 1.349248 11 1 0 0.141812 1.399802 1.591947 12 1 0 0.140058 -0.314132 2.096478 13 7 0 -0.003171 0.000009 -0.000010 14 6 0 -1.507849 0.001616 0.002405 15 1 0 -1.869742 1.000874 0.244776 16 1 0 -1.873092 -0.288020 -0.982955 17 1 0 -1.870770 -0.706831 0.747132 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6573304 4.6331068 4.6330262 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.5335419722 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 135 RedAO= T EigKep= 5.96D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh3416\2ND YEAR\MiniProj\NCH4preoptjh34v2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.557347 -0.434567 0.557178 0.435968 Ang=-112.25 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=43473790. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181132269 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004239784 0.000610930 -0.001075820 2 1 0.000017587 -0.000291285 -0.000175464 3 1 0.000022087 0.000297591 0.000168086 4 1 0.000997377 0.000178322 -0.000310295 5 6 0.002044607 -0.003742949 -0.001178929 6 6 0.002034594 0.002893714 0.002637509 7 1 -0.000283898 -0.000082330 -0.000164063 8 1 -0.000191166 0.001003790 -0.000290743 9 1 0.000272247 0.000123928 0.000162714 10 1 -0.000188869 -0.000254801 -0.001011374 11 1 -0.000288289 0.000182117 -0.000023418 12 1 0.000270805 -0.000199622 -0.000020444 13 7 -0.000695607 -0.001058613 0.001869703 14 6 0.001409597 0.002122955 -0.003684421 15 1 0.000286654 -0.000703560 0.001226553 16 1 -0.000734017 -0.001075539 0.000624630 17 1 -0.000733926 -0.000004648 0.001245777 ------------------------------------------------------------------- Cartesian Forces: Max 0.004239784 RMS 0.001357997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003166043 RMS 0.000816907 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.85D-03 DEPred=-7.19D-03 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 5.0454D-01 7.4325D-01 Trust test= 9.52D-01 RLast= 2.48D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00766 0.04854 Eigenvalues --- 0.04854 0.05091 0.05768 0.05768 0.05768 Eigenvalues --- 0.05810 0.05810 0.05812 0.06065 0.06065 Eigenvalues --- 0.14441 0.14441 0.15415 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16483 0.29680 Eigenvalues --- 0.30946 0.30949 0.31903 0.31904 0.31906 Eigenvalues --- 0.31926 0.31926 0.31926 0.31927 0.31927 Eigenvalues --- 0.33551 0.35811 0.37230 0.37230 0.37343 RFO step: Lambda=-2.78385112D-04 EMin= 2.29999983D-03 Quartic linear search produced a step of -0.00543. Iteration 1 RMS(Cart)= 0.00640606 RMS(Int)= 0.00002757 Iteration 2 RMS(Cart)= 0.00003010 RMS(Int)= 0.00001500 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06119 -0.00028 0.00026 -0.00227 -0.00201 2.05918 R2 2.06119 -0.00029 0.00026 -0.00229 -0.00202 2.05916 R3 2.06192 -0.00065 0.00026 -0.00340 -0.00314 2.05878 R4 2.84158 0.00316 0.00011 0.00960 0.00970 2.85128 R5 2.06118 -0.00028 0.00026 -0.00228 -0.00201 2.05917 R6 2.06191 -0.00065 0.00026 -0.00341 -0.00315 2.05876 R7 2.06120 -0.00028 0.00026 -0.00228 -0.00202 2.05918 R8 2.84152 0.00317 0.00011 0.00961 0.00971 2.85124 R9 2.06191 -0.00065 0.00026 -0.00340 -0.00314 2.05877 R10 2.06119 -0.00029 0.00026 -0.00229 -0.00202 2.05916 R11 2.06118 -0.00028 0.00026 -0.00227 -0.00201 2.05917 R12 2.84160 0.00315 0.00011 0.00955 0.00966 2.85126 R13 2.84343 0.00072 -0.00036 0.00387 0.00352 2.84695 R14 2.05991 0.00026 -0.00021 0.00178 0.00157 2.06148 R15 2.05991 0.00026 -0.00021 0.00177 0.00157 2.06148 R16 2.05991 0.00025 -0.00021 0.00176 0.00156 2.06147 A1 1.91939 -0.00018 -0.00013 0.00040 0.00027 1.91965 A2 1.91664 0.00044 -0.00013 0.00302 0.00289 1.91953 A3 1.90105 0.00029 0.00014 0.00127 0.00140 1.90245 A4 1.91663 0.00044 -0.00013 0.00302 0.00289 1.91951 A5 1.90104 0.00029 0.00014 0.00124 0.00138 1.90241 A6 1.90891 -0.00129 0.00011 -0.00904 -0.00893 1.89998 A7 1.91663 0.00044 -0.00013 0.00301 0.00288 1.91951 A8 1.91935 -0.00018 -0.00013 0.00044 0.00031 1.91966 A9 1.90104 0.00029 0.00014 0.00128 0.00141 1.90246 A10 1.91663 0.00045 -0.00013 0.00302 0.00289 1.91952 A11 1.90890 -0.00129 0.00011 -0.00907 -0.00896 1.89994 A12 1.90110 0.00028 0.00014 0.00122 0.00135 1.90245 A13 1.91665 0.00045 -0.00013 0.00303 0.00289 1.91955 A14 1.91661 0.00044 -0.00013 0.00305 0.00292 1.91953 A15 1.90887 -0.00129 0.00011 -0.00903 -0.00892 1.89995 A16 1.91939 -0.00018 -0.00013 0.00044 0.00031 1.91969 A17 1.90111 0.00027 0.00014 0.00113 0.00126 1.90237 A18 1.90102 0.00029 0.00014 0.00129 0.00143 1.90245 A19 1.90641 0.00028 0.00013 0.00507 0.00517 1.91157 A20 1.90636 0.00029 0.00013 0.00515 0.00525 1.91160 A21 1.91485 -0.00028 -0.00013 -0.00510 -0.00522 1.90964 A22 1.90635 0.00029 0.00013 0.00515 0.00524 1.91159 A23 1.91489 -0.00028 -0.00013 -0.00506 -0.00518 1.90971 A24 1.91488 -0.00029 -0.00013 -0.00508 -0.00520 1.90969 A25 1.91063 -0.00146 0.00000 -0.00906 -0.00910 1.90153 A26 1.91063 -0.00146 0.00000 -0.00909 -0.00913 1.90150 A27 1.91064 -0.00147 0.00000 -0.00912 -0.00916 1.90147 A28 1.91062 0.00146 0.00000 0.00910 0.00906 1.91968 A29 1.91064 0.00146 0.00000 0.00908 0.00904 1.91968 A30 1.91064 0.00146 0.00000 0.00908 0.00904 1.91967 D1 3.13652 0.00029 0.00016 0.00535 0.00552 -3.14114 D2 1.05250 -0.00040 -0.00017 -0.00702 -0.00720 1.04530 D3 -1.04706 -0.00006 0.00000 -0.00085 -0.00085 -1.04792 D4 -1.05316 0.00040 0.00017 0.00732 0.00749 -1.04567 D5 -3.13719 -0.00029 -0.00016 -0.00505 -0.00522 3.14078 D6 1.04644 0.00006 0.00001 0.00112 0.00112 1.04756 D7 1.04167 0.00034 0.00017 0.00632 0.00649 1.04817 D8 -1.04235 -0.00035 -0.00017 -0.00604 -0.00622 -1.04857 D9 3.14127 0.00000 0.00000 0.00012 0.00012 3.14139 D10 -3.13706 -0.00029 -0.00016 -0.00510 -0.00527 3.14086 D11 -1.05303 0.00041 0.00017 0.00727 0.00745 -1.04558 D12 1.04655 0.00006 0.00000 0.00112 0.00113 1.04767 D13 -1.04223 -0.00035 -0.00016 -0.00609 -0.00627 -1.04850 D14 1.04180 0.00035 0.00017 0.00628 0.00645 1.04825 D15 3.14138 0.00000 0.00000 0.00012 0.00012 3.14150 D16 1.05264 -0.00041 -0.00017 -0.00711 -0.00729 1.04535 D17 3.13667 0.00028 0.00016 0.00526 0.00542 -3.14109 D18 -1.04694 -0.00006 -0.00001 -0.00089 -0.00090 -1.04784 D19 1.04159 0.00035 0.00017 0.00692 0.00709 1.04868 D20 -1.04248 -0.00034 -0.00017 -0.00540 -0.00558 -1.04805 D21 3.14113 0.00000 0.00000 0.00074 0.00074 -3.14132 D22 3.13647 0.00029 0.00016 0.00587 0.00604 -3.14068 D23 1.05241 -0.00040 -0.00017 -0.00645 -0.00663 1.04578 D24 -1.04717 -0.00006 -0.00001 -0.00031 -0.00031 -1.04748 D25 -1.05319 0.00040 0.00017 0.00784 0.00801 -1.04517 D26 -3.13725 -0.00028 -0.00016 -0.00448 -0.00465 3.14128 D27 1.04636 0.00006 0.00000 0.00166 0.00166 1.04802 D28 3.14148 0.00000 0.00000 -0.00002 -0.00002 3.14146 D29 -1.04733 0.00000 0.00000 0.00002 0.00002 -1.04731 D30 1.04708 0.00000 0.00000 -0.00001 -0.00001 1.04707 D31 -1.04727 0.00000 0.00000 -0.00008 -0.00008 -1.04735 D32 1.04711 0.00000 0.00000 -0.00005 -0.00005 1.04706 D33 3.14151 0.00000 0.00000 -0.00007 -0.00007 3.14144 D34 1.04711 0.00000 0.00000 -0.00004 -0.00004 1.04707 D35 3.14149 0.00000 0.00000 -0.00001 -0.00001 3.14148 D36 -1.04730 0.00000 0.00000 -0.00003 -0.00003 -1.04733 Item Value Threshold Converged? Maximum Force 0.003166 0.000450 NO RMS Force 0.000817 0.000300 NO Maximum Displacement 0.018850 0.001800 NO RMS Displacement 0.006412 0.001200 NO Predicted change in Energy=-1.400277D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.120563 -0.207217 0.565522 2 1 0 -1.485295 0.819584 0.571414 3 1 0 -1.485108 -0.726905 -0.320138 4 1 0 -1.452811 -0.725463 1.464382 5 6 0 0.905954 -1.609671 0.531376 6 6 0 0.905788 0.525849 1.761977 7 1 0 1.995261 -1.589168 0.512474 8 1 0 0.558740 -2.117240 1.430663 9 1 0 0.527594 -2.120108 -0.353879 10 1 0 0.558746 0.002143 2.652035 11 1 0 1.995089 0.532188 1.734652 12 1 0 0.527147 1.547611 1.759783 13 7 0 0.387990 -0.192582 0.540389 14 6 0 0.861276 0.521574 -0.698824 15 1 0 1.952097 0.527853 -0.709263 16 1 0 0.482956 -0.003893 -1.576774 17 1 0 0.482588 1.544519 -0.684534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089671 0.000000 3 H 1.089662 1.785075 0.000000 4 H 1.089458 1.784830 1.784813 0.000000 5 C 2.464714 3.408951 2.687290 2.686279 0.000000 6 C 2.464749 2.687191 3.408956 2.686510 2.464716 7 H 3.408953 4.233182 3.680993 3.679853 1.089664 8 H 2.686395 3.679854 3.029134 2.446328 1.089449 9 H 2.687168 3.680989 2.448085 3.028715 1.089670 10 H 2.686530 3.029075 3.680036 2.446690 2.686203 11 H 3.408940 3.680868 4.233113 3.680047 2.687312 12 H 2.687123 2.447891 3.680852 3.028922 3.408945 13 N 1.508833 2.129469 2.129437 2.127505 1.508810 14 C 2.461177 2.684904 2.684701 3.404345 2.461218 15 H 3.406852 3.679796 3.679703 4.229531 2.683768 16 H 2.683663 3.027678 2.444413 3.676478 2.683607 17 H 2.683526 2.444483 3.027207 3.676470 3.406845 6 7 8 9 10 6 C 0.000000 7 H 2.687286 0.000000 8 H 2.686286 1.784803 0.000000 9 H 3.408954 1.785080 1.784816 0.000000 10 H 1.089454 3.028789 2.446126 3.679733 0.000000 11 H 1.089662 2.448238 3.029023 3.681057 1.784830 12 H 1.089666 3.681103 3.679736 4.233171 1.784820 13 N 1.508820 2.129448 2.127452 2.129451 2.127469 14 C 2.461207 2.684846 3.404347 2.684924 3.404348 15 H 2.683616 2.444644 3.676581 3.027740 3.676428 16 H 3.406856 3.027395 3.676500 2.444552 4.229492 17 H 2.683691 3.679810 4.229461 3.679790 3.676603 11 12 13 14 15 11 H 0.000000 12 H 1.785096 0.000000 13 N 2.129395 2.129451 0.000000 14 C 2.684669 2.684985 1.506541 0.000000 15 H 2.444297 3.027636 2.127695 1.090889 0.000000 16 H 3.679602 3.679909 2.127674 1.090888 1.787093 17 H 3.027364 2.444725 2.127652 1.090883 1.787086 16 17 16 H 0.000000 17 H 1.787085 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 -1.297453 -0.577763 -0.509597 2 1 0 -1.396329 -1.600942 -0.148055 3 1 0 -2.124527 0.028838 -0.141700 4 1 0 -1.284033 -0.567507 -1.598923 5 6 0 0.148711 1.418026 -0.493935 6 6 0 1.154107 -0.832293 -0.502246 7 1 0 1.087329 1.826963 -0.120927 8 1 0 0.151599 1.413210 -1.583370 9 1 0 -0.688207 2.011228 -0.126433 10 1 0 1.149576 -0.820063 -1.591622 11 1 0 2.085931 -0.408345 -0.128971 12 1 0 1.038460 -1.853762 -0.140862 13 7 0 0.000018 0.000007 -0.000356 14 6 0 -0.005366 -0.007981 1.506154 15 1 0 0.935447 0.410856 1.865994 16 1 0 -0.842060 0.595638 1.860592 17 1 0 -0.113304 -1.036095 1.854517 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6257839 4.6257149 4.6170190 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.2023513211 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 135 RedAO= T EigKep= 6.00D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh3416\2ND YEAR\MiniProj\NCH4preoptjh34v2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.635639 -0.314112 -0.633672 0.309445 Ang=-101.07 deg. Keep R1 ints in memory in canonical form, NReq=43473790. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181262254 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0102 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 -0.000267211 -0.000203123 0.000361113 2 1 0.000123770 0.000398896 -0.000009066 3 1 0.000121777 -0.000194348 -0.000354707 4 1 -0.000165367 -0.000244828 0.000427995 5 6 -0.000091724 -0.000329090 0.000348998 6 6 -0.000090635 -0.000145251 0.000456867 7 1 0.000337456 0.000260710 -0.000011806 8 1 -0.000165435 -0.000253285 0.000428525 9 1 -0.000228445 0.000054149 -0.000347643 10 1 -0.000162547 -0.000244561 0.000436372 11 1 0.000339550 -0.000115471 -0.000222403 12 1 -0.000229939 0.000276682 -0.000220798 13 7 -0.000002404 0.000004592 -0.000028964 14 6 0.000622329 0.000940091 -0.001625523 15 1 -0.000456663 -0.000005111 0.000006898 16 1 0.000157504 0.000220791 0.000362722 17 1 0.000157987 -0.000420844 -0.000008580 ------------------------------------------------------------------- Cartesian Forces: Max 0.001625523 RMS 0.000374145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001539646 RMS 0.000266753 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.30D-04 DEPred=-1.40D-04 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 4.54D-02 DXNew= 8.4853D-01 1.3628D-01 Trust test= 9.28D-01 RLast= 4.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00766 0.04907 Eigenvalues --- 0.04907 0.05294 0.05803 0.05803 0.05819 Eigenvalues --- 0.05819 0.05819 0.05885 0.06158 0.06159 Eigenvalues --- 0.13629 0.14443 0.14443 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16048 0.17862 0.28558 Eigenvalues --- 0.30946 0.30949 0.31904 0.31906 0.31926 Eigenvalues --- 0.31926 0.31926 0.31927 0.31927 0.31969 Eigenvalues --- 0.33304 0.36941 0.37230 0.37230 0.39120 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.08082859D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93981 0.06019 Iteration 1 RMS(Cart)= 0.00141941 RMS(Int)= 0.00000181 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05918 0.00033 0.00012 0.00074 0.00087 2.06005 R2 2.05916 0.00034 0.00012 0.00076 0.00088 2.06004 R3 2.05878 0.00052 0.00019 0.00114 0.00133 2.06010 R4 2.85128 0.00020 -0.00058 0.00192 0.00133 2.85262 R5 2.05917 0.00034 0.00012 0.00077 0.00089 2.06005 R6 2.05876 0.00052 0.00019 0.00115 0.00134 2.06010 R7 2.05918 0.00034 0.00012 0.00075 0.00087 2.06005 R8 2.85124 0.00020 -0.00058 0.00192 0.00134 2.85258 R9 2.05877 0.00053 0.00019 0.00115 0.00134 2.06011 R10 2.05916 0.00034 0.00012 0.00077 0.00089 2.06006 R11 2.05917 0.00034 0.00012 0.00076 0.00088 2.06005 R12 2.85126 0.00021 -0.00058 0.00194 0.00136 2.85262 R13 2.84695 0.00154 -0.00021 0.00448 0.00427 2.85122 R14 2.06148 -0.00046 -0.00009 -0.00096 -0.00106 2.06042 R15 2.06148 -0.00045 -0.00009 -0.00095 -0.00105 2.06043 R16 2.06147 -0.00045 -0.00009 -0.00095 -0.00104 2.06043 A1 1.91965 0.00026 -0.00002 0.00097 0.00095 1.92061 A2 1.91953 0.00013 -0.00017 0.00138 0.00121 1.92074 A3 1.90245 -0.00033 -0.00008 -0.00186 -0.00195 1.90050 A4 1.91951 0.00013 -0.00017 0.00140 0.00123 1.92074 A5 1.90241 -0.00033 -0.00008 -0.00185 -0.00194 1.90048 A6 1.89998 0.00014 0.00054 -0.00011 0.00043 1.90040 A7 1.91951 0.00013 -0.00017 0.00140 0.00123 1.92073 A8 1.91966 0.00026 -0.00002 0.00097 0.00095 1.92061 A9 1.90246 -0.00033 -0.00008 -0.00190 -0.00199 1.90047 A10 1.91952 0.00012 -0.00017 0.00140 0.00122 1.92074 A11 1.89994 0.00014 0.00054 -0.00008 0.00046 1.90040 A12 1.90245 -0.00033 -0.00008 -0.00186 -0.00194 1.90051 A13 1.91955 0.00012 -0.00017 0.00137 0.00119 1.92074 A14 1.91953 0.00012 -0.00018 0.00139 0.00121 1.92074 A15 1.89995 0.00014 0.00054 -0.00006 0.00047 1.90042 A16 1.91969 0.00025 -0.00002 0.00094 0.00092 1.92061 A17 1.90237 -0.00032 -0.00008 -0.00183 -0.00191 1.90047 A18 1.90245 -0.00033 -0.00009 -0.00188 -0.00196 1.90048 A19 1.91157 -0.00007 -0.00031 -0.00076 -0.00107 1.91051 A20 1.91160 -0.00008 -0.00032 -0.00078 -0.00110 1.91051 A21 1.90964 0.00008 0.00031 0.00081 0.00112 1.91076 A22 1.91159 -0.00008 -0.00032 -0.00079 -0.00110 1.91048 A23 1.90971 0.00007 0.00031 0.00077 0.00108 1.91079 A24 1.90969 0.00007 0.00031 0.00075 0.00106 1.91075 A25 1.90153 -0.00001 0.00055 -0.00128 -0.00073 1.90080 A26 1.90150 0.00000 0.00055 -0.00122 -0.00067 1.90083 A27 1.90147 0.00001 0.00055 -0.00120 -0.00065 1.90083 A28 1.91968 0.00000 -0.00055 0.00121 0.00067 1.92035 A29 1.91968 0.00000 -0.00054 0.00121 0.00067 1.92035 A30 1.91967 0.00000 -0.00054 0.00120 0.00066 1.92034 D1 -3.14114 -0.00005 -0.00033 -0.00024 -0.00057 3.14147 D2 1.04530 0.00013 0.00043 0.00168 0.00211 1.04742 D3 -1.04792 0.00004 0.00005 0.00074 0.00079 -1.04712 D4 -1.04567 -0.00013 -0.00045 -0.00127 -0.00172 -1.04739 D5 3.14078 0.00005 0.00031 0.00065 0.00096 -3.14145 D6 1.04756 -0.00004 -0.00007 -0.00029 -0.00036 1.04720 D7 1.04817 -0.00009 -0.00039 -0.00074 -0.00113 1.04704 D8 -1.04857 0.00009 0.00037 0.00118 0.00155 -1.04702 D9 3.14139 0.00000 -0.00001 0.00024 0.00023 -3.14156 D10 3.14086 0.00005 0.00032 0.00120 0.00152 -3.14081 D11 -1.04558 -0.00013 -0.00045 -0.00071 -0.00116 -1.04674 D12 1.04767 -0.00004 -0.00007 0.00020 0.00013 1.04781 D13 -1.04850 0.00010 0.00038 0.00172 0.00210 -1.04640 D14 1.04825 -0.00009 -0.00039 -0.00019 -0.00058 1.04767 D15 3.14150 0.00000 -0.00001 0.00072 0.00071 -3.14097 D16 1.04535 0.00014 0.00044 0.00226 0.00270 1.04805 D17 -3.14109 -0.00005 -0.00033 0.00035 0.00002 -3.14107 D18 -1.04784 0.00004 0.00005 0.00126 0.00131 -1.04653 D19 1.04868 -0.00009 -0.00043 -0.00144 -0.00187 1.04681 D20 -1.04805 0.00009 0.00034 0.00046 0.00079 -1.04726 D21 -3.14132 0.00000 -0.00004 -0.00046 -0.00051 3.14136 D22 -3.14068 -0.00005 -0.00036 -0.00090 -0.00127 3.14124 D23 1.04578 0.00013 0.00040 0.00100 0.00139 1.04717 D24 -1.04748 0.00004 0.00002 0.00007 0.00009 -1.04739 D25 -1.04517 -0.00014 -0.00048 -0.00197 -0.00245 -1.04763 D26 3.14128 0.00005 0.00028 -0.00007 0.00021 3.14149 D27 1.04802 -0.00004 -0.00010 -0.00100 -0.00110 1.04692 D28 3.14146 0.00000 0.00000 0.00005 0.00005 3.14151 D29 -1.04731 0.00000 0.00000 0.00003 0.00003 -1.04728 D30 1.04707 0.00000 0.00000 0.00005 0.00005 1.04712 D31 -1.04735 0.00000 0.00000 0.00009 0.00009 -1.04726 D32 1.04706 0.00000 0.00000 0.00007 0.00007 1.04714 D33 3.14144 0.00000 0.00000 0.00009 0.00010 3.14154 D34 1.04707 0.00000 0.00000 0.00005 0.00006 1.04712 D35 3.14148 0.00000 0.00000 0.00003 0.00003 3.14152 D36 -1.04733 0.00000 0.00000 0.00006 0.00006 -1.04727 Item Value Threshold Converged? Maximum Force 0.001540 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.004534 0.001800 NO RMS Displacement 0.001420 0.001200 NO Predicted change in Energy=-1.076314D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.121063 -0.207805 0.566561 2 1 0 -1.484544 0.819927 0.572003 3 1 0 -1.484398 -0.727904 -0.319929 4 1 0 -1.452743 -0.726320 1.466326 5 6 0 0.905691 -1.610308 0.532235 6 6 0 0.905533 0.525378 1.762959 7 1 0 1.995443 -1.588170 0.513751 8 1 0 0.557384 -2.117883 1.431956 9 1 0 0.527248 -2.119395 -0.354328 10 1 0 0.557588 0.001173 2.653241 11 1 0 1.995279 0.530786 1.734383 12 1 0 0.526607 1.547527 1.759057 13 7 0 0.388161 -0.192298 0.539857 14 6 0 0.862076 0.522965 -0.701223 15 1 0 1.952344 0.528811 -0.711058 16 1 0 0.483551 -0.002684 -1.578286 17 1 0 0.483295 1.545277 -0.686249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090129 0.000000 3 H 1.090128 1.786428 0.000000 4 H 1.090160 1.786535 1.786537 0.000000 5 C 2.464939 3.408936 2.686512 2.686293 0.000000 6 C 2.464957 2.686559 3.408945 2.686299 2.464921 7 H 3.408931 4.232332 3.680268 3.679698 1.090134 8 H 2.685981 3.679636 3.028204 2.445044 1.090159 9 H 2.686846 3.680355 2.446253 3.029159 1.090129 10 H 2.686219 3.028566 3.679810 2.445290 2.686394 11 H 3.408946 3.680203 4.232334 3.679814 2.686381 12 H 2.686643 2.446063 3.680205 3.028845 3.408917 13 N 1.509539 2.129004 2.128986 2.128955 1.509519 14 C 2.464577 2.686246 2.686261 3.408426 2.464584 15 H 3.408920 3.680107 3.680150 4.232136 2.686464 16 H 2.686490 3.028833 2.445860 3.680020 2.686440 17 H 2.686408 2.445755 3.028755 3.679943 3.408935 6 7 8 9 10 6 C 0.000000 7 H 2.686170 0.000000 8 H 2.686559 1.786536 0.000000 9 H 3.408933 1.786437 1.786538 0.000000 10 H 1.090165 3.028343 2.445800 3.680109 0.000000 11 H 1.090135 2.445387 3.028936 3.679848 1.786546 12 H 1.090132 3.679791 3.680105 4.232341 1.786542 13 N 1.509540 2.128966 2.128932 2.128994 2.128973 14 C 2.464566 2.686554 3.408426 2.685984 3.408432 15 H 2.686369 2.446145 3.680137 3.028391 3.679980 16 H 3.408935 3.029225 3.679820 2.445497 4.232177 17 H 2.686465 3.680365 4.232142 3.679936 3.679941 11 12 13 14 15 11 H 0.000000 12 H 1.786440 0.000000 13 N 2.128984 2.128992 0.000000 14 C 2.686333 2.686121 1.508800 0.000000 15 H 2.445818 3.028526 2.128722 1.090328 0.000000 16 H 3.680175 3.680063 2.128752 1.090334 1.786596 17 H 3.028984 2.445690 2.128745 1.090331 1.786595 16 17 16 H 0.000000 17 H 1.786593 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 -1.383688 -0.288699 -0.529645 2 1 0 -1.680660 -1.289155 -0.214565 3 1 0 -2.076798 0.450643 -0.127960 4 1 0 -1.364056 -0.230051 -1.618049 5 6 0 0.424485 1.383521 -0.429068 6 6 0 0.971130 -1.017047 -0.548586 7 1 0 1.424282 1.581793 -0.042432 8 1 0 0.429139 1.429086 -1.518264 9 1 0 -0.282209 2.110021 -0.027617 10 1 0 0.971915 -0.952777 -1.636854 11 1 0 1.966465 -0.799799 -0.160637 12 1 0 0.656125 -2.011870 -0.233169 13 7 0 -0.000007 -0.000003 0.000252 14 6 0 -0.011928 -0.077766 1.507000 15 1 0 0.991075 0.131996 1.879558 16 1 0 -0.715653 0.660026 1.893345 17 1 0 -0.319572 -1.079951 1.806670 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6180252 4.6179542 4.6173115 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0956723005 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh3416\2ND YEAR\MiniProj\NCH4preoptjh34v2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994894 -0.023570 -0.000646 0.098131 Ang= -11.58 deg. Keep R1 ints in memory in canonical form, NReq=43473790. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181271148 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0102 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 0.000061499 -0.000007192 0.000008101 2 1 -0.000008433 0.000025055 0.000008517 3 1 -0.000006980 -0.000015951 -0.000019504 4 1 -0.000012638 0.000004928 -0.000003528 5 6 -0.000023589 0.000044991 0.000014205 6 6 -0.000026310 -0.000032411 -0.000033546 7 1 0.000021366 0.000000124 0.000002128 8 1 0.000003750 -0.000006911 -0.000004269 9 1 -0.000018665 -0.000007077 -0.000013983 10 1 0.000009683 0.000010376 -0.000000714 11 1 0.000015495 -0.000006755 0.000001990 12 1 -0.000014415 0.000015091 0.000003244 13 7 -0.000088038 -0.000137440 0.000241209 14 6 0.000128165 0.000185127 -0.000324966 15 1 -0.000097660 -0.000008806 0.000011111 16 1 0.000025685 0.000037592 0.000095146 17 1 0.000031085 -0.000100743 0.000014860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324966 RMS 0.000074964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000248741 RMS 0.000035519 Search for a local minimum. Step number 4 out of a maximum of 92 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= -8.89D-06 DEPred=-1.08D-05 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-02 DXNew= 8.4853D-01 3.3945D-02 Trust test= 8.26D-01 RLast= 1.13D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00766 0.04896 Eigenvalues --- 0.04896 0.05358 0.05823 0.05823 0.05823 Eigenvalues --- 0.05823 0.05823 0.05950 0.06165 0.06165 Eigenvalues --- 0.13424 0.14443 0.14444 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16015 0.18128 0.28110 Eigenvalues --- 0.30946 0.30949 0.31902 0.31906 0.31913 Eigenvalues --- 0.31926 0.31926 0.31926 0.31927 0.31928 Eigenvalues --- 0.33884 0.35803 0.37098 0.37230 0.37231 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.85385769D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06986 -0.06569 -0.00416 Iteration 1 RMS(Cart)= 0.00034972 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06005 0.00003 0.00005 0.00002 0.00008 2.06012 R2 2.06004 0.00003 0.00005 0.00003 0.00008 2.06012 R3 2.06010 0.00000 0.00008 -0.00009 -0.00001 2.06009 R4 2.85262 -0.00003 0.00013 -0.00018 -0.00005 2.85257 R5 2.06005 0.00002 0.00005 0.00001 0.00007 2.06012 R6 2.06010 0.00000 0.00008 -0.00010 -0.00002 2.06009 R7 2.06005 0.00002 0.00005 0.00001 0.00006 2.06011 R8 2.85258 -0.00004 0.00013 -0.00018 -0.00005 2.85253 R9 2.06011 -0.00001 0.00008 -0.00012 -0.00004 2.06007 R10 2.06006 0.00002 0.00005 -0.00001 0.00004 2.06010 R11 2.06005 0.00002 0.00005 0.00000 0.00006 2.06011 R12 2.85262 -0.00004 0.00014 -0.00019 -0.00005 2.85257 R13 2.85122 0.00025 0.00031 0.00052 0.00083 2.85205 R14 2.06042 -0.00010 -0.00007 -0.00021 -0.00028 2.06014 R15 2.06043 -0.00010 -0.00007 -0.00023 -0.00030 2.06014 R16 2.06043 -0.00010 -0.00007 -0.00023 -0.00030 2.06013 A1 1.92061 0.00000 0.00007 0.00000 0.00006 1.92067 A2 1.92074 -0.00001 0.00010 -0.00014 -0.00004 1.92069 A3 1.90050 0.00000 -0.00013 0.00011 -0.00002 1.90048 A4 1.92074 -0.00001 0.00010 -0.00011 -0.00001 1.92073 A5 1.90048 -0.00001 -0.00013 0.00008 -0.00005 1.90043 A6 1.90040 0.00002 -0.00001 0.00007 0.00006 1.90047 A7 1.92073 -0.00001 0.00010 -0.00008 0.00002 1.92075 A8 1.92061 0.00001 0.00007 0.00000 0.00007 1.92068 A9 1.90047 0.00000 -0.00013 0.00012 -0.00002 1.90045 A10 1.92074 0.00000 0.00010 -0.00011 -0.00001 1.92073 A11 1.90040 0.00002 -0.00001 0.00005 0.00005 1.90045 A12 1.90051 -0.00001 -0.00013 0.00002 -0.00011 1.90040 A13 1.92074 -0.00001 0.00010 -0.00012 -0.00003 1.92072 A14 1.92074 -0.00001 0.00010 -0.00012 -0.00002 1.92072 A15 1.90042 0.00002 0.00000 0.00005 0.00005 1.90047 A16 1.92061 0.00001 0.00007 0.00001 0.00008 1.92069 A17 1.90047 0.00000 -0.00013 0.00009 -0.00004 1.90043 A18 1.90048 0.00000 -0.00013 0.00009 -0.00005 1.90044 A19 1.91051 0.00000 -0.00005 0.00009 0.00004 1.91054 A20 1.91051 0.00000 -0.00005 0.00010 0.00005 1.91056 A21 1.91076 0.00000 0.00006 -0.00014 -0.00008 1.91068 A22 1.91048 0.00001 -0.00006 0.00017 0.00012 1.91060 A23 1.91079 0.00000 0.00005 -0.00014 -0.00008 1.91071 A24 1.91075 0.00000 0.00005 -0.00009 -0.00004 1.91071 A25 1.90080 -0.00001 -0.00009 -0.00003 -0.00012 1.90068 A26 1.90083 -0.00002 -0.00008 -0.00014 -0.00022 1.90061 A27 1.90083 -0.00002 -0.00008 -0.00011 -0.00020 1.90063 A28 1.92035 0.00002 0.00008 0.00010 0.00018 1.92053 A29 1.92035 0.00002 0.00008 0.00009 0.00017 1.92052 A30 1.92034 0.00002 0.00008 0.00009 0.00018 1.92051 D1 3.14147 0.00000 -0.00002 -0.00010 -0.00011 3.14136 D2 1.04742 -0.00001 0.00012 -0.00043 -0.00031 1.04711 D3 -1.04712 0.00000 0.00005 -0.00029 -0.00024 -1.04736 D4 -1.04739 0.00001 -0.00009 0.00001 -0.00008 -1.04747 D5 -3.14145 0.00000 0.00005 -0.00032 -0.00027 3.14146 D6 1.04720 0.00000 -0.00002 -0.00019 -0.00021 1.04699 D7 1.04704 0.00000 -0.00005 -0.00003 -0.00008 1.04695 D8 -1.04702 0.00000 0.00008 -0.00036 -0.00028 -1.04730 D9 -3.14156 0.00000 0.00002 -0.00023 -0.00021 3.14141 D10 -3.14081 0.00000 0.00008 -0.00087 -0.00079 3.14159 D11 -1.04674 0.00000 -0.00005 -0.00059 -0.00064 -1.04737 D12 1.04781 0.00000 0.00001 -0.00068 -0.00066 1.04714 D13 -1.04640 0.00000 0.00012 -0.00087 -0.00075 -1.04715 D14 1.04767 0.00000 -0.00001 -0.00058 -0.00060 1.04707 D15 -3.14097 0.00000 0.00005 -0.00067 -0.00062 3.14159 D16 1.04805 -0.00001 0.00016 -0.00096 -0.00080 1.04725 D17 -3.14107 0.00000 0.00002 -0.00067 -0.00065 3.14147 D18 -1.04653 0.00000 0.00009 -0.00076 -0.00067 -1.04720 D19 1.04681 0.00000 -0.00010 0.00078 0.00068 1.04749 D20 -1.04726 0.00000 0.00003 0.00050 0.00053 -1.04673 D21 3.14136 0.00000 -0.00003 0.00062 0.00059 -3.14124 D22 3.14124 0.00000 -0.00006 0.00072 0.00065 -3.14129 D23 1.04717 0.00000 0.00007 0.00044 0.00051 1.04768 D24 -1.04739 0.00000 0.00001 0.00056 0.00056 -1.04683 D25 -1.04763 0.00001 -0.00014 0.00084 0.00070 -1.04693 D26 3.14149 0.00000 0.00000 0.00056 0.00056 -3.14114 D27 1.04692 0.00000 -0.00007 0.00068 0.00061 1.04753 D28 3.14151 0.00000 0.00000 0.00016 0.00016 -3.14151 D29 -1.04728 0.00000 0.00000 0.00018 0.00018 -1.04710 D30 1.04712 0.00000 0.00000 0.00014 0.00014 1.04726 D31 -1.04726 0.00000 0.00001 0.00010 0.00011 -1.04715 D32 1.04714 0.00000 0.00000 0.00012 0.00012 1.04726 D33 3.14154 0.00000 0.00001 0.00008 0.00008 -3.14157 D34 1.04712 0.00000 0.00000 0.00017 0.00018 1.04730 D35 3.14152 0.00000 0.00000 0.00019 0.00019 -3.14148 D36 -1.04727 0.00000 0.00000 0.00015 0.00015 -1.04712 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.001259 0.001800 YES RMS Displacement 0.000350 0.001200 YES Predicted change in Energy=-1.808878D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5095 -DE/DX = 0.0 ! ! R5 R(5,7) 1.0901 -DE/DX = 0.0 ! ! R6 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R7 R(5,9) 1.0901 -DE/DX = 0.0 ! ! R8 R(5,13) 1.5095 -DE/DX = 0.0 ! ! R9 R(6,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(6,11) 1.0901 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0901 -DE/DX = 0.0 ! ! R12 R(6,13) 1.5095 -DE/DX = 0.0 ! ! R13 R(13,14) 1.5088 -DE/DX = 0.0002 ! ! R14 R(14,15) 1.0903 -DE/DX = -0.0001 ! ! R15 R(14,16) 1.0903 -DE/DX = -0.0001 ! ! R16 R(14,17) 1.0903 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 110.0427 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0501 -DE/DX = 0.0 ! ! A3 A(2,1,13) 108.8907 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0503 -DE/DX = 0.0 ! ! A5 A(3,1,13) 108.8894 -DE/DX = 0.0 ! ! A6 A(4,1,13) 108.8851 -DE/DX = 0.0 ! ! A7 A(7,5,8) 110.0499 -DE/DX = 0.0 ! ! A8 A(7,5,9) 110.043 -DE/DX = 0.0 ! ! A9 A(7,5,13) 108.8889 -DE/DX = 0.0 ! ! A10 A(8,5,9) 110.0505 -DE/DX = 0.0 ! ! A11 A(8,5,13) 108.8848 -DE/DX = 0.0 ! ! A12 A(9,5,13) 108.8913 -DE/DX = 0.0 ! ! A13 A(10,6,11) 110.0504 -DE/DX = 0.0 ! ! A14 A(10,6,12) 110.0502 -DE/DX = 0.0 ! ! A15 A(10,6,13) 108.8862 -DE/DX = 0.0 ! ! A16 A(11,6,12) 110.0431 -DE/DX = 0.0 ! ! A17 A(11,6,13) 108.8888 -DE/DX = 0.0 ! ! A18 A(12,6,13) 108.8896 -DE/DX = 0.0 ! ! A19 A(1,13,5) 109.4639 -DE/DX = 0.0 ! ! A20 A(1,13,6) 109.464 -DE/DX = 0.0 ! ! A21 A(1,13,14) 109.4786 -DE/DX = 0.0 ! ! A22 A(5,13,6) 109.4627 -DE/DX = 0.0 ! ! A23 A(5,13,14) 109.4802 -DE/DX = 0.0 ! ! A24 A(6,13,14) 109.4779 -DE/DX = 0.0 ! ! A25 A(13,14,15) 108.9077 -DE/DX = 0.0 ! ! A26 A(13,14,16) 108.9098 -DE/DX = 0.0 ! ! A27 A(13,14,17) 108.9094 -DE/DX = 0.0 ! ! A28 A(15,14,16) 110.0277 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.0279 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.0272 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) 179.9931 -DE/DX = 0.0 ! ! D2 D(2,1,13,6) 60.0125 -DE/DX = 0.0 ! ! D3 D(2,1,13,14) -59.9958 -DE/DX = 0.0 ! ! D4 D(3,1,13,5) -60.011 -DE/DX = 0.0 ! ! D5 D(3,1,13,6) 180.0084 -DE/DX = 0.0 ! ! D6 D(3,1,13,14) 60.0001 -DE/DX = 0.0 ! ! D7 D(4,1,13,5) 59.9908 -DE/DX = 0.0 ! ! D8 D(4,1,13,6) -59.9898 -DE/DX = 0.0 ! ! D9 D(4,1,13,14) 180.0019 -DE/DX = 0.0 ! ! D10 D(7,5,13,1) 180.0449 -DE/DX = 0.0 ! ! D11 D(7,5,13,6) -59.9737 -DE/DX = 0.0 ! ! D12 D(7,5,13,14) 60.0348 -DE/DX = 0.0 ! ! D13 D(8,5,13,1) -59.9543 -DE/DX = 0.0 ! ! D14 D(8,5,13,6) 60.0271 -DE/DX = 0.0 ! ! D15 D(8,5,13,14) 180.0356 -DE/DX = 0.0 ! ! D16 D(9,5,13,1) 60.0486 -DE/DX = 0.0 ! ! D17 D(9,5,13,6) 180.03 -DE/DX = 0.0 ! ! D18 D(9,5,13,14) -59.9615 -DE/DX = 0.0 ! ! D19 D(10,6,13,1) 59.9778 -DE/DX = 0.0 ! ! D20 D(10,6,13,5) -60.0035 -DE/DX = 0.0 ! ! D21 D(10,6,13,14) -180.0134 -DE/DX = 0.0 ! ! D22 D(11,6,13,1) -180.02 -DE/DX = 0.0 ! ! D23 D(11,6,13,5) 59.9987 -DE/DX = 0.0 ! ! D24 D(11,6,13,14) -60.0112 -DE/DX = 0.0 ! ! D25 D(12,6,13,1) -60.0246 -DE/DX = 0.0 ! ! D26 D(12,6,13,5) -180.0059 -DE/DX = 0.0 ! ! D27 D(12,6,13,14) 59.9841 -DE/DX = 0.0 ! ! D28 D(1,13,14,15) -180.0045 -DE/DX = 0.0 ! ! D29 D(1,13,14,16) -60.0046 -DE/DX = 0.0 ! ! D30 D(1,13,14,17) 59.9956 -DE/DX = 0.0 ! ! D31 D(5,13,14,15) -60.0035 -DE/DX = 0.0 ! ! D32 D(5,13,14,16) 59.9965 -DE/DX = 0.0 ! ! D33 D(5,13,14,17) -180.0033 -DE/DX = 0.0 ! ! D34 D(6,13,14,15) 59.9957 -DE/DX = 0.0 ! ! D35 D(6,13,14,16) -180.0044 -DE/DX = 0.0 ! ! D36 D(6,13,14,17) -60.0041 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.121063 -0.207805 0.566561 2 1 0 -1.484544 0.819927 0.572003 3 1 0 -1.484398 -0.727904 -0.319929 4 1 0 -1.452743 -0.726320 1.466326 5 6 0 0.905691 -1.610308 0.532235 6 6 0 0.905533 0.525378 1.762959 7 1 0 1.995443 -1.588170 0.513751 8 1 0 0.557384 -2.117883 1.431956 9 1 0 0.527248 -2.119395 -0.354328 10 1 0 0.557588 0.001173 2.653241 11 1 0 1.995279 0.530786 1.734383 12 1 0 0.526607 1.547527 1.759057 13 7 0 0.388161 -0.192298 0.539857 14 6 0 0.862076 0.522965 -0.701223 15 1 0 1.952344 0.528811 -0.711058 16 1 0 0.483551 -0.002684 -1.578286 17 1 0 0.483295 1.545277 -0.686249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090129 0.000000 3 H 1.090128 1.786428 0.000000 4 H 1.090160 1.786535 1.786537 0.000000 5 C 2.464939 3.408936 2.686512 2.686293 0.000000 6 C 2.464957 2.686559 3.408945 2.686299 2.464921 7 H 3.408931 4.232332 3.680268 3.679698 1.090134 8 H 2.685981 3.679636 3.028204 2.445044 1.090159 9 H 2.686846 3.680355 2.446253 3.029159 1.090129 10 H 2.686219 3.028566 3.679810 2.445290 2.686394 11 H 3.408946 3.680203 4.232334 3.679814 2.686381 12 H 2.686643 2.446063 3.680205 3.028845 3.408917 13 N 1.509539 2.129004 2.128986 2.128955 1.509519 14 C 2.464577 2.686246 2.686261 3.408426 2.464584 15 H 3.408920 3.680107 3.680150 4.232136 2.686464 16 H 2.686490 3.028833 2.445860 3.680020 2.686440 17 H 2.686408 2.445755 3.028755 3.679943 3.408935 6 7 8 9 10 6 C 0.000000 7 H 2.686170 0.000000 8 H 2.686559 1.786536 0.000000 9 H 3.408933 1.786437 1.786538 0.000000 10 H 1.090165 3.028343 2.445800 3.680109 0.000000 11 H 1.090135 2.445387 3.028936 3.679848 1.786546 12 H 1.090132 3.679791 3.680105 4.232341 1.786542 13 N 1.509540 2.128966 2.128932 2.128994 2.128973 14 C 2.464566 2.686554 3.408426 2.685984 3.408432 15 H 2.686369 2.446145 3.680137 3.028391 3.679980 16 H 3.408935 3.029225 3.679820 2.445497 4.232177 17 H 2.686465 3.680365 4.232142 3.679936 3.679941 11 12 13 14 15 11 H 0.000000 12 H 1.786440 0.000000 13 N 2.128984 2.128992 0.000000 14 C 2.686333 2.686121 1.508800 0.000000 15 H 2.445818 3.028526 2.128722 1.090328 0.000000 16 H 3.680175 3.680063 2.128752 1.090334 1.786596 17 H 3.028984 2.445690 2.128745 1.090331 1.786595 16 17 16 H 0.000000 17 H 1.786593 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 -1.383688 -0.288699 -0.529645 2 1 0 -1.680660 -1.289155 -0.214565 3 1 0 -2.076798 0.450643 -0.127960 4 1 0 -1.364056 -0.230051 -1.618049 5 6 0 0.424485 1.383521 -0.429068 6 6 0 0.971130 -1.017047 -0.548586 7 1 0 1.424282 1.581793 -0.042432 8 1 0 0.429139 1.429086 -1.518264 9 1 0 -0.282209 2.110021 -0.027617 10 1 0 0.971915 -0.952777 -1.636854 11 1 0 1.966465 -0.799799 -0.160637 12 1 0 0.656125 -2.011870 -0.233169 13 7 0 -0.000007 -0.000003 0.000252 14 6 0 -0.011928 -0.077766 1.507000 15 1 0 0.991075 0.131996 1.879558 16 1 0 -0.715653 0.660026 1.893345 17 1 0 -0.319572 -1.079951 1.806670 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6180252 4.6179542 4.6173115 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64881 -10.41435 -10.41435 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19650 -0.92559 -0.92556 -0.92556 -0.80746 Alpha occ. eigenvalues -- -0.69899 -0.69898 -0.69897 -0.62247 -0.62246 Alpha occ. eigenvalues -- -0.58036 -0.58032 -0.58032 -0.57945 -0.57930 Alpha occ. eigenvalues -- -0.57929 Alpha virt. eigenvalues -- -0.13301 -0.06861 -0.06667 -0.06667 -0.06654 Alpha virt. eigenvalues -- -0.02632 -0.02632 -0.02627 -0.01164 -0.01164 Alpha virt. eigenvalues -- -0.00429 -0.00428 -0.00415 0.03886 0.03886 Alpha virt. eigenvalues -- 0.03887 0.29165 0.29165 0.29167 0.29682 Alpha virt. eigenvalues -- 0.29682 0.37135 0.44844 0.44845 0.44846 Alpha virt. eigenvalues -- 0.54823 0.54824 0.54826 0.62479 0.62480 Alpha virt. eigenvalues -- 0.62482 0.67851 0.67852 0.67853 0.67969 Alpha virt. eigenvalues -- 0.73003 0.73114 0.73120 0.73120 0.73823 Alpha virt. eigenvalues -- 0.73823 0.77906 0.77918 0.77918 1.03589 Alpha virt. eigenvalues -- 1.03590 1.27496 1.27498 1.27499 1.30282 Alpha virt. eigenvalues -- 1.30289 1.30290 1.58824 1.61873 1.61874 Alpha virt. eigenvalues -- 1.61909 1.63899 1.63899 1.69267 1.69268 Alpha virt. eigenvalues -- 1.69301 1.82223 1.82223 1.82232 1.83660 Alpha virt. eigenvalues -- 1.86856 1.86857 1.86864 1.90599 1.91319 Alpha virt. eigenvalues -- 1.91319 1.91322 1.92367 1.92368 2.10493 Alpha virt. eigenvalues -- 2.10494 2.10497 2.21814 2.21814 2.21822 Alpha virt. eigenvalues -- 2.40717 2.40718 2.44139 2.44140 2.44143 Alpha virt. eigenvalues -- 2.47245 2.47833 2.47834 2.47865 2.66404 Alpha virt. eigenvalues -- 2.66405 2.66407 2.71266 2.71267 2.75272 Alpha virt. eigenvalues -- 2.75273 2.75291 2.95976 3.03726 3.03766 Alpha virt. eigenvalues -- 3.03767 3.20516 3.20516 3.20530 3.23321 Alpha virt. eigenvalues -- 3.23321 3.23325 3.32454 3.32455 3.96336 Alpha virt. eigenvalues -- 4.31134 4.33175 4.33178 4.33178 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928746 0.390121 0.390122 0.390119 -0.045925 -0.045921 2 H 0.390121 0.499865 -0.023041 -0.023031 0.003861 -0.002988 3 H 0.390122 -0.023041 0.499870 -0.023033 -0.002986 0.003862 4 H 0.390119 -0.023031 -0.023033 0.499894 -0.002994 -0.002992 5 C -0.045925 0.003861 -0.002986 -0.002994 4.928729 -0.045923 6 C -0.045921 -0.002988 0.003862 -0.002992 -0.045923 4.928739 7 H 0.003862 -0.000192 0.000010 0.000011 0.390121 -0.002992 8 H -0.002992 0.000011 -0.000389 0.003157 0.390121 -0.002989 9 H -0.002988 0.000010 0.003152 -0.000388 0.390123 0.003861 10 H -0.002991 -0.000389 0.000011 0.003155 -0.002988 0.390119 11 H 0.003861 0.000010 -0.000192 0.000011 -0.002993 0.390121 12 H -0.002988 0.003153 0.000010 -0.000388 0.003862 0.390120 13 N 0.240699 -0.028832 -0.028836 -0.028833 0.240694 0.240699 14 C -0.045952 -0.002985 -0.002985 0.003863 -0.045949 -0.045951 15 H 0.003866 0.000010 0.000010 -0.000192 -0.002995 -0.002997 16 H -0.002998 -0.000389 0.003156 0.000011 -0.003001 0.003866 17 H -0.002999 0.003157 -0.000389 0.000011 0.003866 -0.002999 7 8 9 10 11 12 1 C 0.003862 -0.002992 -0.002988 -0.002991 0.003861 -0.002988 2 H -0.000192 0.000011 0.000010 -0.000389 0.000010 0.003153 3 H 0.000010 -0.000389 0.003152 0.000011 -0.000192 0.000010 4 H 0.000011 0.003157 -0.000388 0.003155 0.000011 -0.000388 5 C 0.390121 0.390121 0.390123 -0.002988 -0.002993 0.003862 6 C -0.002992 -0.002989 0.003861 0.390119 0.390121 0.390120 7 H 0.499879 -0.023033 -0.023040 -0.000389 0.003157 0.000011 8 H -0.023033 0.499898 -0.023032 0.003152 -0.000388 0.000010 9 H -0.023040 -0.023032 0.499869 0.000010 0.000011 -0.000192 10 H -0.000389 0.003152 0.000010 0.499893 -0.023032 -0.023033 11 H 0.003157 -0.000388 0.000011 -0.023032 0.499873 -0.023040 12 H 0.000011 0.000010 -0.000192 -0.023033 -0.023040 0.499872 13 N -0.028837 -0.028835 -0.028834 -0.028833 -0.028835 -0.028835 14 C -0.002984 0.003864 -0.002986 0.003864 -0.002985 -0.002986 15 H 0.003155 0.000011 -0.000390 0.000011 0.003157 -0.000389 16 H -0.000389 0.000011 0.003159 -0.000192 0.000010 0.000010 17 H 0.000010 -0.000192 0.000010 0.000011 -0.000389 0.003157 13 14 15 16 17 1 C 0.240699 -0.045952 0.003866 -0.002998 -0.002999 2 H -0.028832 -0.002985 0.000010 -0.000389 0.003157 3 H -0.028836 -0.002985 0.000010 0.003156 -0.000389 4 H -0.028833 0.003863 -0.000192 0.000011 0.000011 5 C 0.240694 -0.045949 -0.002995 -0.003001 0.003866 6 C 0.240699 -0.045951 -0.002997 0.003866 -0.002999 7 H -0.028837 -0.002984 0.003155 -0.000389 0.000010 8 H -0.028835 0.003864 0.000011 0.000011 -0.000192 9 H -0.028834 -0.002986 -0.000390 0.003159 0.000010 10 H -0.028833 0.003864 0.000011 -0.000192 0.000011 11 H -0.028835 -0.002985 0.003157 0.000010 -0.000389 12 H -0.028835 -0.002986 -0.000389 0.000010 0.003157 13 N 6.780183 0.240723 -0.028855 -0.028851 -0.028851 14 C 0.240723 4.928839 0.390112 0.390112 0.390112 15 H -0.028855 0.390112 0.499959 -0.023040 -0.023040 16 H -0.028851 0.390112 -0.023040 0.499955 -0.023040 17 H -0.028851 0.390112 -0.023040 -0.023040 0.499957 Mulliken charges: 1 1 C -0.195642 2 H 0.181648 3 H 0.181648 4 H 0.181620 5 C -0.195623 6 C -0.195634 7 H 0.181641 8 H 0.181617 9 H 0.181645 10 H 0.181622 11 H 0.181644 12 H 0.181645 13 N -0.396932 14 C -0.195727 15 H 0.181608 16 H 0.181610 17 H 0.181609 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349274 5 C 0.349280 6 C 0.349277 13 N -0.396932 14 C 0.349100 Electronic spatial extent (au): = 447.0999 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0010 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8372 YY= -25.8373 ZZ= -25.8396 XY= 0.0000 XZ= -0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0009 YY= 0.0007 ZZ= -0.0016 XY= 0.0000 XZ= -0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6168 YYY= 0.5865 ZZZ= 1.1244 XYY= 0.6346 XXY= -0.4716 XXZ= -0.5998 XZZ= -0.0185 YZZ= -0.1149 YYZ= -0.5299 XYZ= 0.0294 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.6283 YYYY= -170.9905 ZZZZ= -168.3760 XXXY= -0.2497 XXXZ= 3.5982 YYYX= 0.5625 YYYZ= -2.2680 ZZZX= -0.1185 ZZZY= -0.6835 XXYY= -57.4157 XXZZ= -60.0094 YYZZ= -60.6419 XXYZ= 2.9526 YYXZ= -3.4802 ZZXY= -0.3129 N-N= 2.130956723005D+02 E-N=-9.116517737950D+02 KE= 2.120121570093D+02 1|1| IMPERIAL COLLEGE-SKCH-135-049|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)| JH3416|14-May-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity in tegral=grid=ultrafine||NMe4+ Optimisation||1,1|C,-1.1210628018,-0.2078 047602,0.5665605653|H,-1.4845438335,0.8199272466,0.5720032287|H,-1.484 3978321,-0.7279042155,-0.3199292455|H,-1.4527431525,-0.7263204784,1.46 6326181|C,0.9056907879,-1.6103082581,0.5322352972|C,0.905532802,0.5253 778551,1.7629585759|H,1.9954433034,-1.5881703233,0.5137508254|H,0.5573 844017,-2.1178832009,1.4319556057|H,0.5272484775,-2.1193953993,-0.3543 276267|H,0.5575876757,0.0011734425,2.6532410684|H,1.9952793268,0.53078 56062,1.7343825115|H,0.5266072419,1.5475268175,1.7590569932|N,0.388160 7056,-0.1922984296,0.5398573892|C,0.8620756525,0.5229647151,-0.7012230 672|H,1.952343678,0.5288111122,-0.7110575001|H,0.4835507394,-0.0026835 327,-1.5782863285|H,0.4832947276,1.5452771126,-0.6862488235||Version=E M64W-G09RevD.01|State=1-A|HF=-214.1812711|RMSD=7.912e-009|RMSF=7.496e- 005|Dipole=-0.0001451,-0.0001759,0.0003317|Quadrupole=0.000432,0.00015 62,-0.0005882,-0.0002665,0.0005264,0.0006629|PG=C01 [X(C4H12N1)]||@ CURIOUSER AND CURIOUSER -- ALICE, IN WONDERLAND Job cpu time: 0 days 0 hours 2 minutes 2.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue May 14 14:54:43 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=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=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh3416\2ND YEAR\MiniProj\NCH4preoptjh34v2.chk" ------------------ NMe4+ Optimisation ------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1210628018,-0.2078047602,0.5665605653 H,0,-1.4845438335,0.8199272466,0.5720032287 H,0,-1.4843978321,-0.7279042155,-0.3199292455 H,0,-1.4527431525,-0.7263204784,1.466326181 C,0,0.9056907879,-1.6103082581,0.5322352972 C,0,0.905532802,0.5253778551,1.7629585759 H,0,1.9954433034,-1.5881703233,0.5137508254 H,0,0.5573844017,-2.1178832009,1.4319556057 H,0,0.5272484775,-2.1193953993,-0.3543276267 H,0,0.5575876757,0.0011734425,2.6532410684 H,0,1.9952793268,0.5307856062,1.7343825115 H,0,0.5266072419,1.5475268175,1.7590569932 N,0,0.3881607056,-0.1922984296,0.5398573892 C,0,0.8620756525,0.5229647151,-0.7012230672 H,0,1.952343678,0.5288111122,-0.7110575001 H,0,0.4835507394,-0.0026835327,-1.5782863285 H,0,0.4832947276,1.5452771126,-0.6862488235 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0901 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.5095 calculate D2E/DX2 analytically ! ! R5 R(5,7) 1.0901 calculate D2E/DX2 analytically ! ! R6 R(5,8) 1.0902 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.0901 calculate D2E/DX2 analytically ! ! R8 R(5,13) 1.5095 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.0902 calculate D2E/DX2 analytically ! ! R10 R(6,11) 1.0901 calculate D2E/DX2 analytically ! ! R11 R(6,12) 1.0901 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.5095 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.5088 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0903 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0903 calculate D2E/DX2 analytically ! ! R16 R(14,17) 1.0903 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.0427 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.0501 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 108.8907 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.0503 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 108.8894 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 108.8851 calculate D2E/DX2 analytically ! ! A7 A(7,5,8) 110.0499 calculate D2E/DX2 analytically ! ! A8 A(7,5,9) 110.043 calculate D2E/DX2 analytically ! ! A9 A(7,5,13) 108.8889 calculate D2E/DX2 analytically ! ! A10 A(8,5,9) 110.0505 calculate D2E/DX2 analytically ! ! A11 A(8,5,13) 108.8848 calculate D2E/DX2 analytically ! ! A12 A(9,5,13) 108.8913 calculate D2E/DX2 analytically ! ! A13 A(10,6,11) 110.0504 calculate D2E/DX2 analytically ! ! A14 A(10,6,12) 110.0502 calculate D2E/DX2 analytically ! ! A15 A(10,6,13) 108.8862 calculate D2E/DX2 analytically ! ! A16 A(11,6,12) 110.0431 calculate D2E/DX2 analytically ! ! A17 A(11,6,13) 108.8888 calculate D2E/DX2 analytically ! ! A18 A(12,6,13) 108.8896 calculate D2E/DX2 analytically ! ! A19 A(1,13,5) 109.4639 calculate D2E/DX2 analytically ! ! A20 A(1,13,6) 109.464 calculate D2E/DX2 analytically ! ! A21 A(1,13,14) 109.4786 calculate D2E/DX2 analytically ! ! A22 A(5,13,6) 109.4627 calculate D2E/DX2 analytically ! ! A23 A(5,13,14) 109.4802 calculate D2E/DX2 analytically ! ! A24 A(6,13,14) 109.4779 calculate D2E/DX2 analytically ! ! A25 A(13,14,15) 108.9077 calculate D2E/DX2 analytically ! ! A26 A(13,14,16) 108.9098 calculate D2E/DX2 analytically ! ! A27 A(13,14,17) 108.9094 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 110.0277 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 110.0279 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 110.0272 calculate D2E/DX2 analytically ! ! D1 D(2,1,13,5) 179.9931 calculate D2E/DX2 analytically ! ! D2 D(2,1,13,6) 60.0125 calculate D2E/DX2 analytically ! ! D3 D(2,1,13,14) -59.9958 calculate D2E/DX2 analytically ! ! D4 D(3,1,13,5) -60.011 calculate D2E/DX2 analytically ! ! D5 D(3,1,13,6) -179.9916 calculate D2E/DX2 analytically ! ! D6 D(3,1,13,14) 60.0001 calculate D2E/DX2 analytically ! ! D7 D(4,1,13,5) 59.9908 calculate D2E/DX2 analytically ! ! D8 D(4,1,13,6) -59.9898 calculate D2E/DX2 analytically ! ! D9 D(4,1,13,14) -179.9981 calculate D2E/DX2 analytically ! ! D10 D(7,5,13,1) -179.9551 calculate D2E/DX2 analytically ! ! D11 D(7,5,13,6) -59.9737 calculate D2E/DX2 analytically ! ! D12 D(7,5,13,14) 60.0348 calculate D2E/DX2 analytically ! ! D13 D(8,5,13,1) -59.9543 calculate D2E/DX2 analytically ! ! D14 D(8,5,13,6) 60.0271 calculate D2E/DX2 analytically ! ! D15 D(8,5,13,14) -179.9644 calculate D2E/DX2 analytically ! ! D16 D(9,5,13,1) 60.0486 calculate D2E/DX2 analytically ! ! D17 D(9,5,13,6) -179.97 calculate D2E/DX2 analytically ! ! D18 D(9,5,13,14) -59.9615 calculate D2E/DX2 analytically ! ! D19 D(10,6,13,1) 59.9778 calculate D2E/DX2 analytically ! ! D20 D(10,6,13,5) -60.0035 calculate D2E/DX2 analytically ! ! D21 D(10,6,13,14) 179.9866 calculate D2E/DX2 analytically ! ! D22 D(11,6,13,1) 179.98 calculate D2E/DX2 analytically ! ! D23 D(11,6,13,5) 59.9987 calculate D2E/DX2 analytically ! ! D24 D(11,6,13,14) -60.0112 calculate D2E/DX2 analytically ! ! D25 D(12,6,13,1) -60.0246 calculate D2E/DX2 analytically ! ! D26 D(12,6,13,5) 179.9941 calculate D2E/DX2 analytically ! ! D27 D(12,6,13,14) 59.9841 calculate D2E/DX2 analytically ! ! D28 D(1,13,14,15) 179.9955 calculate D2E/DX2 analytically ! ! D29 D(1,13,14,16) -60.0046 calculate D2E/DX2 analytically ! ! D30 D(1,13,14,17) 59.9956 calculate D2E/DX2 analytically ! ! D31 D(5,13,14,15) -60.0035 calculate D2E/DX2 analytically ! ! D32 D(5,13,14,16) 59.9965 calculate D2E/DX2 analytically ! ! D33 D(5,13,14,17) 179.9967 calculate D2E/DX2 analytically ! ! D34 D(6,13,14,15) 59.9957 calculate D2E/DX2 analytically ! ! D35 D(6,13,14,16) 179.9956 calculate D2E/DX2 analytically ! ! D36 D(6,13,14,17) -60.0041 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 -1.121063 -0.207805 0.566561 2 1 0 -1.484544 0.819927 0.572003 3 1 0 -1.484398 -0.727904 -0.319929 4 1 0 -1.452743 -0.726320 1.466326 5 6 0 0.905691 -1.610308 0.532235 6 6 0 0.905533 0.525378 1.762959 7 1 0 1.995443 -1.588170 0.513751 8 1 0 0.557384 -2.117883 1.431956 9 1 0 0.527248 -2.119395 -0.354328 10 1 0 0.557588 0.001173 2.653241 11 1 0 1.995279 0.530786 1.734383 12 1 0 0.526607 1.547527 1.759057 13 7 0 0.388161 -0.192298 0.539857 14 6 0 0.862076 0.522965 -0.701223 15 1 0 1.952344 0.528811 -0.711058 16 1 0 0.483551 -0.002684 -1.578286 17 1 0 0.483295 1.545277 -0.686249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090129 0.000000 3 H 1.090128 1.786428 0.000000 4 H 1.090160 1.786535 1.786537 0.000000 5 C 2.464939 3.408936 2.686512 2.686293 0.000000 6 C 2.464957 2.686559 3.408945 2.686299 2.464921 7 H 3.408931 4.232332 3.680268 3.679698 1.090134 8 H 2.685981 3.679636 3.028204 2.445044 1.090159 9 H 2.686846 3.680355 2.446253 3.029159 1.090129 10 H 2.686219 3.028566 3.679810 2.445290 2.686394 11 H 3.408946 3.680203 4.232334 3.679814 2.686381 12 H 2.686643 2.446063 3.680205 3.028845 3.408917 13 N 1.509539 2.129004 2.128986 2.128955 1.509519 14 C 2.464577 2.686246 2.686261 3.408426 2.464584 15 H 3.408920 3.680107 3.680150 4.232136 2.686464 16 H 2.686490 3.028833 2.445860 3.680020 2.686440 17 H 2.686408 2.445755 3.028755 3.679943 3.408935 6 7 8 9 10 6 C 0.000000 7 H 2.686170 0.000000 8 H 2.686559 1.786536 0.000000 9 H 3.408933 1.786437 1.786538 0.000000 10 H 1.090165 3.028343 2.445800 3.680109 0.000000 11 H 1.090135 2.445387 3.028936 3.679848 1.786546 12 H 1.090132 3.679791 3.680105 4.232341 1.786542 13 N 1.509540 2.128966 2.128932 2.128994 2.128973 14 C 2.464566 2.686554 3.408426 2.685984 3.408432 15 H 2.686369 2.446145 3.680137 3.028391 3.679980 16 H 3.408935 3.029225 3.679820 2.445497 4.232177 17 H 2.686465 3.680365 4.232142 3.679936 3.679941 11 12 13 14 15 11 H 0.000000 12 H 1.786440 0.000000 13 N 2.128984 2.128992 0.000000 14 C 2.686333 2.686121 1.508800 0.000000 15 H 2.445818 3.028526 2.128722 1.090328 0.000000 16 H 3.680175 3.680063 2.128752 1.090334 1.786596 17 H 3.028984 2.445690 2.128745 1.090331 1.786595 16 17 16 H 0.000000 17 H 1.786593 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 -1.383688 -0.288699 -0.529645 2 1 0 -1.680660 -1.289155 -0.214565 3 1 0 -2.076798 0.450643 -0.127960 4 1 0 -1.364056 -0.230051 -1.618049 5 6 0 0.424485 1.383521 -0.429068 6 6 0 0.971130 -1.017047 -0.548586 7 1 0 1.424282 1.581793 -0.042432 8 1 0 0.429139 1.429086 -1.518264 9 1 0 -0.282209 2.110021 -0.027617 10 1 0 0.971915 -0.952777 -1.636854 11 1 0 1.966465 -0.799799 -0.160637 12 1 0 0.656125 -2.011870 -0.233169 13 7 0 -0.000007 -0.000003 0.000252 14 6 0 -0.011928 -0.077766 1.507000 15 1 0 0.991075 0.131996 1.879558 16 1 0 -0.715653 0.660026 1.893345 17 1 0 -0.319572 -1.079951 1.806670 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6180252 4.6179542 4.6173115 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0956723005 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh3416\2ND YEAR\MiniProj\NCH4preoptjh34v2.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=43473790. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181271148 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 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=43405177. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.43D-15 1.85D-09 XBig12= 2.57D+01 2.27D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.43D-15 1.85D-09 XBig12= 7.43D-01 1.89D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.63D-03 9.62D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.53D-06 2.97D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 6.37D-06. 10 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.41D-13 1.31D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 1.90D-16 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 268 with 54 vectors. Isotropic polarizability for W= 0.000000 47.61 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64881 -10.41435 -10.41435 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19650 -0.92559 -0.92556 -0.92556 -0.80746 Alpha occ. eigenvalues -- -0.69899 -0.69898 -0.69897 -0.62247 -0.62246 Alpha occ. eigenvalues -- -0.58036 -0.58032 -0.58032 -0.57945 -0.57930 Alpha occ. eigenvalues -- -0.57929 Alpha virt. eigenvalues -- -0.13301 -0.06861 -0.06667 -0.06667 -0.06654 Alpha virt. eigenvalues -- -0.02632 -0.02632 -0.02627 -0.01164 -0.01164 Alpha virt. eigenvalues -- -0.00429 -0.00428 -0.00415 0.03886 0.03886 Alpha virt. eigenvalues -- 0.03887 0.29165 0.29165 0.29167 0.29682 Alpha virt. eigenvalues -- 0.29682 0.37135 0.44844 0.44845 0.44846 Alpha virt. eigenvalues -- 0.54823 0.54824 0.54826 0.62479 0.62480 Alpha virt. eigenvalues -- 0.62482 0.67851 0.67852 0.67853 0.67969 Alpha virt. eigenvalues -- 0.73003 0.73114 0.73120 0.73120 0.73823 Alpha virt. eigenvalues -- 0.73823 0.77906 0.77918 0.77918 1.03589 Alpha virt. eigenvalues -- 1.03590 1.27496 1.27498 1.27499 1.30282 Alpha virt. eigenvalues -- 1.30289 1.30289 1.58824 1.61873 1.61874 Alpha virt. eigenvalues -- 1.61909 1.63899 1.63899 1.69267 1.69268 Alpha virt. eigenvalues -- 1.69301 1.82223 1.82223 1.82232 1.83660 Alpha virt. eigenvalues -- 1.86856 1.86857 1.86864 1.90599 1.91319 Alpha virt. eigenvalues -- 1.91319 1.91322 1.92367 1.92368 2.10493 Alpha virt. eigenvalues -- 2.10494 2.10497 2.21814 2.21814 2.21822 Alpha virt. eigenvalues -- 2.40717 2.40718 2.44139 2.44140 2.44143 Alpha virt. eigenvalues -- 2.47245 2.47833 2.47834 2.47865 2.66404 Alpha virt. eigenvalues -- 2.66405 2.66407 2.71266 2.71267 2.75272 Alpha virt. eigenvalues -- 2.75273 2.75291 2.95976 3.03726 3.03766 Alpha virt. eigenvalues -- 3.03767 3.20516 3.20516 3.20530 3.23321 Alpha virt. eigenvalues -- 3.23321 3.23325 3.32454 3.32455 3.96336 Alpha virt. eigenvalues -- 4.31134 4.33175 4.33178 4.33178 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928746 0.390121 0.390122 0.390119 -0.045925 -0.045921 2 H 0.390121 0.499865 -0.023041 -0.023031 0.003861 -0.002988 3 H 0.390122 -0.023041 0.499870 -0.023033 -0.002986 0.003862 4 H 0.390119 -0.023031 -0.023033 0.499894 -0.002994 -0.002992 5 C -0.045925 0.003861 -0.002986 -0.002994 4.928729 -0.045923 6 C -0.045921 -0.002988 0.003862 -0.002992 -0.045923 4.928739 7 H 0.003862 -0.000192 0.000010 0.000011 0.390121 -0.002992 8 H -0.002992 0.000011 -0.000389 0.003157 0.390121 -0.002989 9 H -0.002988 0.000010 0.003152 -0.000388 0.390123 0.003861 10 H -0.002991 -0.000389 0.000011 0.003155 -0.002988 0.390119 11 H 0.003861 0.000010 -0.000192 0.000011 -0.002993 0.390121 12 H -0.002988 0.003153 0.000010 -0.000388 0.003862 0.390120 13 N 0.240699 -0.028832 -0.028836 -0.028833 0.240694 0.240699 14 C -0.045952 -0.002985 -0.002985 0.003863 -0.045949 -0.045951 15 H 0.003866 0.000010 0.000010 -0.000192 -0.002995 -0.002997 16 H -0.002998 -0.000389 0.003156 0.000011 -0.003001 0.003866 17 H -0.002999 0.003157 -0.000389 0.000011 0.003866 -0.002999 7 8 9 10 11 12 1 C 0.003862 -0.002992 -0.002988 -0.002991 0.003861 -0.002988 2 H -0.000192 0.000011 0.000010 -0.000389 0.000010 0.003153 3 H 0.000010 -0.000389 0.003152 0.000011 -0.000192 0.000010 4 H 0.000011 0.003157 -0.000388 0.003155 0.000011 -0.000388 5 C 0.390121 0.390121 0.390123 -0.002988 -0.002993 0.003862 6 C -0.002992 -0.002989 0.003861 0.390119 0.390121 0.390120 7 H 0.499879 -0.023033 -0.023040 -0.000389 0.003157 0.000011 8 H -0.023033 0.499898 -0.023032 0.003152 -0.000388 0.000010 9 H -0.023040 -0.023032 0.499868 0.000010 0.000011 -0.000192 10 H -0.000389 0.003152 0.000010 0.499893 -0.023032 -0.023033 11 H 0.003157 -0.000388 0.000011 -0.023032 0.499872 -0.023040 12 H 0.000011 0.000010 -0.000192 -0.023033 -0.023040 0.499871 13 N -0.028837 -0.028835 -0.028834 -0.028833 -0.028835 -0.028835 14 C -0.002984 0.003864 -0.002986 0.003864 -0.002985 -0.002986 15 H 0.003155 0.000011 -0.000390 0.000011 0.003157 -0.000389 16 H -0.000389 0.000011 0.003159 -0.000192 0.000010 0.000010 17 H 0.000010 -0.000192 0.000010 0.000011 -0.000389 0.003157 13 14 15 16 17 1 C 0.240699 -0.045952 0.003866 -0.002998 -0.002999 2 H -0.028832 -0.002985 0.000010 -0.000389 0.003157 3 H -0.028836 -0.002985 0.000010 0.003156 -0.000389 4 H -0.028833 0.003863 -0.000192 0.000011 0.000011 5 C 0.240694 -0.045949 -0.002995 -0.003001 0.003866 6 C 0.240699 -0.045951 -0.002997 0.003866 -0.002999 7 H -0.028837 -0.002984 0.003155 -0.000389 0.000010 8 H -0.028835 0.003864 0.000011 0.000011 -0.000192 9 H -0.028834 -0.002986 -0.000390 0.003159 0.000010 10 H -0.028833 0.003864 0.000011 -0.000192 0.000011 11 H -0.028835 -0.002985 0.003157 0.000010 -0.000389 12 H -0.028835 -0.002986 -0.000389 0.000010 0.003157 13 N 6.780182 0.240723 -0.028855 -0.028851 -0.028851 14 C 0.240723 4.928840 0.390112 0.390112 0.390112 15 H -0.028855 0.390112 0.499959 -0.023040 -0.023040 16 H -0.028851 0.390112 -0.023040 0.499955 -0.023040 17 H -0.028851 0.390112 -0.023040 -0.023040 0.499956 Mulliken charges: 1 1 C -0.195642 2 H 0.181648 3 H 0.181649 4 H 0.181620 5 C -0.195623 6 C -0.195635 7 H 0.181641 8 H 0.181617 9 H 0.181645 10 H 0.181622 11 H 0.181644 12 H 0.181645 13 N -0.396932 14 C -0.195728 15 H 0.181608 16 H 0.181610 17 H 0.181609 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349275 5 C 0.349280 6 C 0.349277 13 N -0.396932 14 C 0.349100 APT charges: 1 1 C 0.190893 2 H 0.049981 3 H 0.049982 4 H 0.049969 5 C 0.190898 6 C 0.190879 7 H 0.049970 8 H 0.049973 9 H 0.049983 10 H 0.049975 11 H 0.049974 12 H 0.049980 13 N -0.363047 14 C 0.190767 15 H 0.049940 16 H 0.049942 17 H 0.049942 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340825 5 C 0.340824 6 C 0.340808 13 N -0.363047 14 C 0.340590 Electronic spatial extent (au): = 447.0999 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0010 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8371 YY= -25.8373 ZZ= -25.8396 XY= 0.0000 XZ= -0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0009 YY= 0.0007 ZZ= -0.0016 XY= 0.0000 XZ= -0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6168 YYY= 0.5865 ZZZ= 1.1244 XYY= 0.6346 XXY= -0.4716 XXZ= -0.5998 XZZ= -0.0185 YZZ= -0.1149 YYZ= -0.5299 XYZ= 0.0294 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.6282 YYYY= -170.9905 ZZZZ= -168.3760 XXXY= -0.2497 XXXZ= 3.5982 YYYX= 0.5625 YYYZ= -2.2680 ZZZX= -0.1185 ZZZY= -0.6835 XXYY= -57.4157 XXZZ= -60.0094 YYZZ= -60.6419 XXYZ= 2.9526 YYXZ= -3.4802 ZZXY= -0.3129 N-N= 2.130956723005D+02 E-N=-9.116517816219D+02 KE= 2.120121595752D+02 Exact polarizability: 47.615 0.000 47.615 0.000 0.001 47.607 Approx polarizability: 63.541 0.000 63.541 0.000 0.001 63.527 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 --- -13.0150 -9.0312 -4.9555 -0.0011 -0.0009 -0.0005 Low frequencies --- 182.1660 287.2887 287.9954 Diagonal vibrational polarizability: 1.4022074 1.4020145 1.3984429 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 -- 182.1651 287.2883 287.9953 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0197 0.0502 0.0505 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.03 2 1 0.12 -0.11 -0.24 0.18 -0.17 -0.34 -0.08 0.07 0.19 3 1 -0.05 -0.17 0.23 -0.08 -0.27 0.35 0.03 0.11 -0.11 4 1 -0.06 0.28 0.01 -0.11 0.41 0.03 0.01 -0.18 0.02 5 6 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 -0.02 7 1 -0.11 0.11 0.24 0.02 -0.02 -0.08 -0.20 0.19 0.39 8 1 0.28 -0.09 0.00 -0.05 -0.02 -0.03 0.44 -0.14 -0.01 9 1 -0.16 -0.02 -0.24 0.03 0.00 0.00 -0.28 -0.04 -0.39 10 1 -0.21 -0.20 -0.01 0.28 0.23 0.03 0.17 0.19 -0.01 11 1 0.05 0.17 -0.23 -0.07 -0.24 0.32 -0.05 -0.16 0.17 12 1 0.16 0.02 0.24 -0.22 -0.04 -0.29 -0.16 -0.02 -0.25 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 0.03 0.00 0.03 -0.01 0.00 15 1 0.06 -0.27 -0.01 0.00 0.05 -0.01 0.03 0.02 -0.02 16 1 0.21 0.19 0.01 0.00 0.03 -0.01 0.01 -0.03 0.02 17 1 -0.27 0.08 0.00 0.02 0.03 0.02 0.06 -0.02 0.00 4 5 6 A A A Frequencies -- 290.0881 360.8310 360.8822 Red. masses -- 1.0331 2.3446 2.3448 Frc consts -- 0.0512 0.1799 0.1799 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.01 0.13 -0.11 -0.07 0.11 0.12 2 1 -0.04 0.03 0.14 -0.14 0.15 -0.21 -0.14 0.14 0.15 3 1 0.02 0.06 -0.13 0.06 0.19 -0.14 0.07 0.18 0.22 4 1 0.04 -0.19 -0.01 0.13 0.21 -0.10 -0.21 0.12 0.12 5 6 -0.03 0.01 0.00 -0.17 0.04 -0.04 0.03 -0.06 -0.16 6 6 0.02 0.02 0.00 0.00 -0.08 0.15 0.13 0.10 0.05 7 1 0.02 -0.02 -0.12 -0.18 0.21 -0.10 0.05 -0.04 -0.24 8 1 -0.16 0.05 0.00 -0.24 0.01 -0.04 -0.01 -0.24 -0.17 9 1 0.04 0.00 0.11 -0.26 -0.07 -0.02 0.07 0.04 -0.26 10 1 0.16 0.15 0.01 0.11 -0.23 0.15 0.21 0.11 0.05 11 1 -0.02 -0.08 0.15 -0.03 -0.08 0.23 0.07 0.25 0.13 12 1 -0.07 0.00 -0.16 -0.08 -0.02 0.26 0.26 0.05 0.03 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.15 -0.09 0.00 -0.09 -0.15 -0.01 15 1 0.11 -0.49 -0.03 0.20 -0.12 -0.13 -0.13 -0.21 0.11 16 1 0.37 0.34 0.02 0.20 -0.13 0.17 -0.13 -0.21 0.04 17 1 -0.47 0.15 0.00 0.21 -0.12 -0.05 -0.12 -0.19 -0.18 7 8 9 A A A Frequencies -- 455.7524 455.7930 455.9299 Red. masses -- 2.3653 2.3650 2.3660 Frc consts -- 0.2895 0.2895 0.2898 IR Inten -- 0.2443 0.2435 0.2465 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 0.11 -0.15 0.01 0.05 -0.10 -0.11 -0.07 2 1 0.27 -0.08 0.25 -0.17 0.05 0.13 0.08 -0.16 -0.03 3 1 0.02 -0.15 0.16 0.00 0.08 0.19 -0.25 -0.21 -0.15 4 1 -0.11 -0.17 0.10 -0.36 0.01 0.05 -0.02 -0.18 -0.07 5 6 0.02 0.19 -0.03 0.01 0.00 0.13 0.13 0.02 -0.02 6 6 -0.07 -0.10 0.06 0.12 -0.05 0.06 -0.08 0.12 0.11 7 1 0.01 0.23 -0.02 -0.02 -0.11 0.27 0.16 -0.22 0.04 8 1 0.00 0.23 -0.03 0.10 0.28 0.14 0.23 -0.02 -0.02 9 1 -0.04 0.11 0.02 0.00 -0.08 0.27 0.29 0.20 -0.08 10 1 -0.04 -0.27 0.05 0.31 -0.18 0.05 0.03 0.05 0.11 11 1 -0.03 -0.27 0.06 0.03 0.10 0.22 -0.12 0.19 0.19 12 1 -0.30 0.02 0.20 0.17 -0.04 0.14 -0.04 0.12 0.15 13 7 0.08 0.11 -0.06 -0.03 -0.06 -0.13 -0.12 0.08 -0.01 14 6 -0.07 -0.09 -0.10 0.03 0.07 -0.17 0.11 -0.07 -0.02 15 1 -0.12 -0.17 0.09 0.04 0.12 -0.24 0.19 -0.13 -0.21 16 1 -0.13 -0.17 -0.05 0.06 0.11 -0.21 0.19 -0.14 0.25 17 1 -0.12 -0.14 -0.33 0.05 0.10 -0.02 0.20 -0.12 -0.10 10 11 12 A A A Frequencies -- 736.0821 939.4524 939.6878 Red. masses -- 4.0012 2.6897 2.6894 Frc consts -- 1.2773 1.3986 1.3992 IR Inten -- 0.0002 21.8980 21.8617 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.05 0.09 0.18 0.00 0.08 0.10 0.07 0.05 2 1 0.23 0.05 0.08 -0.11 0.04 -0.07 0.35 0.01 0.08 3 1 0.23 0.04 0.08 0.25 0.09 0.04 -0.21 -0.13 -0.10 4 1 0.22 0.05 0.09 0.21 0.11 0.09 0.15 -0.07 0.05 5 6 -0.07 -0.24 0.07 0.03 0.19 -0.07 -0.08 -0.08 0.04 6 6 -0.17 0.18 0.09 -0.05 -0.04 0.00 0.14 -0.15 -0.10 7 1 -0.08 -0.23 0.07 0.03 -0.10 0.06 -0.04 -0.36 0.06 8 1 -0.07 -0.22 0.08 0.13 0.22 -0.07 0.07 -0.15 0.04 9 1 -0.06 -0.23 0.07 0.10 0.22 -0.01 0.16 0.22 -0.08 10 1 -0.16 0.16 0.10 0.09 0.09 0.01 0.19 -0.20 -0.11 11 1 -0.17 0.16 0.09 -0.17 0.31 0.12 0.07 -0.05 0.02 12 1 -0.15 0.17 0.09 0.29 -0.18 -0.11 0.06 -0.08 0.02 13 7 0.00 0.00 0.00 -0.17 -0.17 -0.01 -0.17 0.17 0.00 14 6 0.00 0.01 -0.26 -0.04 -0.04 0.00 -0.04 0.04 0.01 15 1 -0.01 0.01 -0.25 0.05 0.09 -0.34 0.06 -0.08 -0.22 16 1 0.01 0.01 -0.25 0.09 0.08 -0.01 0.05 -0.07 0.41 17 1 0.00 0.02 -0.25 0.07 0.03 0.36 0.09 -0.06 -0.19 13 14 15 A A A Frequencies -- 940.7469 1076.4581 1076.6904 Red. masses -- 2.6798 1.1939 1.1940 Frc consts -- 1.3973 0.8151 0.8155 IR Inten -- 21.7930 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.03 -0.02 0.07 0.01 0.02 0.02 -0.06 2 1 -0.18 -0.06 -0.18 0.38 -0.02 0.07 0.20 0.06 0.22 3 1 -0.20 -0.01 -0.18 -0.35 -0.17 -0.11 0.08 -0.05 0.18 4 1 0.34 0.07 0.05 0.07 -0.17 0.00 -0.38 -0.12 -0.08 5 6 0.03 0.09 0.03 0.07 -0.02 0.00 0.02 0.01 0.07 6 6 0.07 -0.07 0.02 -0.06 -0.05 -0.01 0.02 0.02 0.00 7 1 0.09 0.18 -0.16 0.02 0.37 -0.07 0.09 0.20 -0.20 8 1 -0.10 -0.33 0.02 -0.17 0.03 0.00 -0.15 -0.37 0.05 9 1 0.04 0.21 -0.17 -0.19 -0.30 0.05 -0.04 0.09 -0.17 10 1 -0.23 0.24 0.05 0.16 0.08 0.00 -0.05 -0.04 0.00 11 1 0.16 -0.12 -0.18 -0.19 0.34 0.12 0.06 -0.11 -0.04 12 1 0.12 -0.16 -0.18 0.31 -0.18 -0.06 -0.11 0.07 0.03 13 7 -0.01 -0.01 0.24 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.01 -0.24 0.01 -0.01 0.00 -0.06 -0.05 0.00 15 1 -0.02 0.00 -0.17 -0.01 0.01 0.03 0.05 0.12 -0.39 16 1 0.02 -0.01 -0.15 -0.01 0.01 -0.05 0.14 0.13 0.01 17 1 0.01 0.03 -0.16 -0.01 0.01 0.02 0.11 0.01 0.39 16 17 18 A A A Frequencies -- 1076.7733 1183.5052 1183.5801 Red. masses -- 1.1940 1.3055 1.3056 Frc consts -- 0.8156 1.0774 1.0776 IR Inten -- 0.0001 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.04 -0.03 0.06 0.04 -0.01 -0.05 0.06 2 1 0.01 -0.04 -0.09 0.22 -0.04 -0.04 -0.26 -0.06 -0.19 3 1 -0.15 -0.02 -0.13 -0.32 -0.10 -0.15 0.03 0.10 -0.12 4 1 0.22 0.01 0.04 0.21 -0.09 0.04 0.28 0.14 0.08 5 6 -0.03 0.02 0.04 -0.01 -0.02 -0.08 0.08 -0.02 0.00 6 6 -0.01 0.03 -0.07 0.06 0.04 0.04 0.01 0.05 -0.07 7 1 0.04 -0.08 -0.08 -0.09 -0.11 0.18 0.03 0.33 -0.04 8 1 0.00 -0.24 0.03 0.10 0.35 -0.06 -0.15 0.04 0.00 9 1 0.08 0.22 -0.14 0.01 -0.15 0.18 -0.16 -0.28 0.04 10 1 0.29 -0.34 -0.10 -0.22 0.03 0.04 0.16 -0.28 -0.09 11 1 -0.13 0.04 0.22 0.21 -0.27 -0.15 -0.03 -0.09 0.13 12 1 -0.11 0.16 0.24 -0.21 0.10 -0.03 -0.18 0.19 0.20 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.05 -0.06 0.00 -0.03 -0.08 0.00 -0.08 0.03 0.00 15 1 -0.07 0.14 0.23 -0.01 0.15 -0.18 0.06 -0.05 -0.32 16 1 -0.04 0.08 -0.45 0.09 0.12 -0.17 0.08 0.01 0.32 17 1 -0.14 0.07 0.23 0.01 0.02 0.37 0.15 -0.05 -0.01 19 20 21 A A A Frequencies -- 1305.5636 1305.6743 1305.9645 Red. masses -- 2.0654 2.0659 2.0712 Frc consts -- 2.0742 2.0751 2.0813 IR Inten -- 1.0832 1.0825 1.0969 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 0.00 0.05 -0.09 -0.01 0.02 0.01 -0.10 2 1 -0.10 -0.05 -0.05 -0.34 0.03 0.03 0.09 0.11 0.28 3 1 0.09 0.11 -0.04 0.31 0.13 0.04 0.11 -0.10 0.27 4 1 0.11 0.12 0.02 -0.12 0.25 0.00 -0.32 -0.08 -0.11 5 6 -0.08 -0.03 -0.02 0.06 -0.07 -0.01 0.00 0.00 -0.10 6 6 -0.09 -0.06 -0.01 0.03 -0.07 0.01 0.00 0.02 -0.10 7 1 -0.07 -0.23 0.05 -0.03 0.27 0.06 -0.12 -0.08 0.26 8 1 0.23 0.08 -0.01 -0.17 0.18 -0.01 0.09 0.31 -0.09 9 1 0.17 0.17 0.08 -0.10 -0.25 0.03 0.05 -0.15 0.26 10 1 0.25 0.15 0.00 -0.06 0.15 0.02 0.21 -0.25 -0.11 11 1 -0.18 0.30 0.04 0.02 0.10 -0.05 -0.14 -0.03 0.27 12 1 0.30 -0.17 0.03 0.01 -0.08 -0.06 -0.02 0.14 0.28 13 7 0.19 0.12 0.02 -0.12 0.19 0.01 -0.01 -0.02 0.22 14 6 -0.09 -0.06 -0.01 0.06 -0.09 -0.01 0.01 0.01 -0.07 15 1 0.00 0.11 -0.35 -0.07 0.26 0.13 -0.03 -0.02 0.06 16 1 0.21 0.18 0.09 0.03 0.07 -0.36 0.01 -0.04 0.04 17 1 0.19 -0.05 0.28 -0.21 0.07 0.25 0.00 0.03 0.01 22 23 24 A A A Frequencies -- 1454.4734 1454.7379 1455.0941 Red. masses -- 1.1447 1.1447 1.1447 Frc consts -- 1.4268 1.4273 1.4280 IR Inten -- 5.3928 5.3815 5.4015 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 -0.03 0.00 0.01 0.00 0.02 0.00 0.00 2 1 0.42 -0.07 0.24 -0.01 0.00 -0.02 -0.08 0.02 -0.02 3 1 0.35 0.22 0.25 -0.04 -0.03 -0.01 -0.06 -0.05 -0.02 4 1 0.47 0.11 -0.01 -0.03 -0.04 0.00 -0.10 -0.02 0.00 5 6 -0.01 -0.04 0.01 -0.02 -0.07 0.02 -0.01 -0.03 0.00 6 6 -0.02 0.03 0.01 0.05 -0.05 -0.03 -0.03 0.03 0.01 7 1 -0.01 0.22 -0.10 -0.02 0.36 -0.19 -0.02 0.15 -0.05 8 1 0.04 0.22 0.02 0.13 0.38 0.03 0.05 0.17 0.01 9 1 0.11 0.15 -0.11 0.23 0.30 -0.18 0.10 0.11 -0.05 10 1 0.10 -0.15 0.00 -0.27 0.28 0.00 0.17 -0.19 0.00 11 1 0.07 -0.16 -0.09 -0.13 0.30 0.22 0.07 -0.20 -0.10 12 1 0.13 -0.06 -0.10 -0.32 0.15 0.20 0.19 -0.08 -0.10 13 7 -0.03 -0.01 -0.01 0.01 -0.04 0.00 -0.01 0.00 0.04 14 6 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.09 15 1 -0.03 -0.01 0.09 0.02 -0.02 -0.05 0.17 0.06 -0.45 16 1 0.00 -0.04 0.06 -0.02 0.01 -0.03 -0.12 0.15 -0.45 17 1 -0.01 0.03 0.06 0.01 -0.02 -0.06 -0.05 -0.14 -0.46 25 26 27 A A A Frequencies -- 1486.6441 1486.7540 1486.8347 Red. masses -- 1.0438 1.0438 1.0438 Frc consts -- 1.3592 1.3594 1.3596 IR Inten -- 0.0001 0.0004 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 -0.01 0.00 0.02 -0.01 -0.01 0.03 2 1 0.06 0.06 0.31 0.15 -0.10 -0.17 0.21 -0.13 -0.16 3 1 -0.11 0.00 -0.25 0.09 0.18 -0.14 0.10 0.23 -0.23 4 1 -0.07 0.43 0.02 -0.14 -0.04 0.01 -0.19 0.02 0.02 5 6 -0.03 0.01 0.00 -0.02 0.01 0.01 0.00 -0.01 -0.03 6 6 0.03 0.02 0.01 0.00 0.01 -0.03 -0.01 -0.01 0.00 7 1 0.03 0.12 -0.19 0.09 -0.04 -0.24 -0.15 0.24 0.23 8 1 0.34 -0.14 -0.01 0.25 0.01 0.01 -0.04 -0.21 -0.03 9 1 0.05 -0.08 0.27 -0.09 -0.10 0.06 0.26 0.10 0.26 10 1 -0.25 -0.31 -0.01 -0.21 0.11 -0.01 0.15 0.09 0.01 11 1 -0.08 0.11 0.20 -0.05 -0.30 0.28 0.04 0.03 -0.14 12 1 -0.04 -0.07 -0.32 0.30 -0.02 0.20 -0.06 0.03 0.07 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.01 0.00 0.03 -0.02 0.00 0.02 0.03 0.00 15 1 0.01 -0.10 0.02 -0.01 0.34 -0.11 0.13 -0.24 -0.18 16 1 -0.02 0.01 -0.05 0.01 -0.12 0.20 -0.33 -0.28 -0.05 17 1 0.09 -0.01 0.03 -0.39 0.09 -0.07 -0.13 0.12 0.20 28 29 30 A A A Frequencies -- 1501.7128 1501.7401 1512.1154 Red. masses -- 1.0344 1.0344 1.1773 Frc consts -- 1.3743 1.3744 1.5861 IR Inten -- 0.0005 0.0010 0.0009 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.01 -0.02 -0.01 -0.06 -0.01 -0.02 2 1 -0.21 0.08 0.03 -0.06 0.11 0.31 0.25 -0.05 0.14 3 1 -0.05 -0.20 0.29 -0.15 -0.12 -0.08 0.20 0.14 0.15 4 1 0.20 -0.17 -0.01 0.05 0.31 0.01 0.28 0.07 -0.01 5 6 -0.02 0.01 0.00 0.00 0.01 0.02 0.02 0.06 -0.02 6 6 0.00 -0.01 0.02 -0.02 -0.01 -0.01 0.04 -0.04 -0.02 7 1 0.04 0.11 -0.20 0.13 -0.19 -0.23 0.02 -0.26 0.13 8 1 0.33 -0.13 -0.01 0.09 0.18 0.02 -0.08 -0.27 -0.03 9 1 0.02 -0.10 0.25 -0.22 -0.11 -0.18 -0.16 -0.20 0.13 10 1 0.23 -0.04 0.01 0.18 0.28 0.01 -0.19 0.21 0.00 11 1 0.06 0.22 -0.26 0.07 -0.14 -0.14 -0.09 0.23 0.15 12 1 -0.24 0.04 -0.09 0.07 0.07 0.30 -0.23 0.10 0.14 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 0.06 15 1 0.02 0.22 -0.14 0.11 -0.26 -0.12 0.11 0.04 -0.27 16 1 -0.06 -0.16 0.16 -0.26 -0.19 -0.09 -0.07 0.09 -0.26 17 1 -0.34 0.10 -0.02 -0.01 0.07 0.19 -0.03 -0.09 -0.27 31 32 33 A A A Frequencies -- 1531.7123 1531.8495 1531.9310 Red. masses -- 1.0582 1.0581 1.0580 Frc consts -- 1.4628 1.4628 1.4629 IR Inten -- 53.4521 53.4244 53.4155 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.00 -0.02 -0.01 0.01 -0.01 0.00 2 1 0.27 -0.15 -0.18 0.05 0.07 0.31 0.08 0.00 0.09 3 1 0.13 0.27 -0.26 -0.16 -0.05 -0.21 -0.03 0.03 -0.12 4 1 -0.28 0.01 0.01 -0.03 0.38 0.02 -0.05 0.14 0.01 5 6 0.00 0.01 0.02 0.02 0.00 -0.01 -0.01 0.01 -0.01 6 6 0.00 -0.01 0.02 -0.01 0.00 0.01 -0.02 -0.01 -0.01 7 1 0.13 -0.20 -0.22 -0.10 -0.03 0.29 -0.03 0.21 -0.05 8 1 0.09 0.22 0.02 -0.34 0.03 -0.01 0.20 -0.19 -0.01 9 1 -0.23 -0.11 -0.18 0.09 0.16 -0.15 0.12 -0.02 0.27 10 1 0.25 -0.12 0.00 0.07 -0.01 0.01 0.24 0.32 0.02 11 1 0.05 0.28 -0.27 0.01 0.08 -0.08 0.11 -0.15 -0.22 12 1 -0.30 0.04 -0.15 -0.09 0.02 -0.02 0.01 0.10 0.34 13 7 -0.01 -0.01 0.05 0.03 -0.04 -0.01 -0.04 -0.03 -0.01 14 6 0.00 0.00 -0.01 0.01 -0.02 0.00 -0.02 -0.01 0.00 15 1 -0.03 0.07 0.04 -0.05 0.39 -0.08 -0.12 0.12 0.24 16 1 0.08 0.06 0.01 0.10 -0.05 0.26 0.29 0.29 -0.02 17 1 0.02 -0.03 -0.07 -0.33 0.05 -0.15 0.22 -0.14 -0.20 34 35 36 A A A Frequencies -- 3086.2380 3087.4322 3087.4465 Red. masses -- 1.0304 1.0303 1.0303 Frc consts -- 5.7822 5.7864 5.7865 IR Inten -- 1.0666 1.0615 1.0616 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 0.01 0.01 0.03 0.00 0.01 2 1 -0.04 -0.14 0.04 -0.07 -0.26 0.08 -0.10 -0.35 0.11 3 1 -0.09 0.10 0.06 -0.17 0.18 0.10 -0.24 0.26 0.14 4 1 0.01 0.01 -0.14 0.01 0.02 -0.28 0.01 0.02 -0.38 5 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.03 -0.01 6 6 -0.01 0.01 0.00 0.02 -0.02 -0.01 0.00 0.00 0.00 7 1 0.14 0.02 0.05 0.18 0.03 0.07 -0.39 -0.07 -0.15 8 1 0.00 0.00 -0.14 0.00 0.00 -0.19 0.00 -0.01 0.43 9 1 -0.10 0.10 0.06 -0.12 0.12 0.07 0.28 -0.28 -0.16 10 1 0.00 0.01 -0.14 0.01 -0.03 0.47 0.00 0.00 -0.05 11 1 0.14 0.03 0.06 -0.42 -0.10 -0.17 0.05 0.01 0.02 12 1 -0.05 -0.14 0.05 0.14 0.42 -0.14 -0.01 -0.04 0.01 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.48 -0.10 -0.17 0.00 0.00 0.00 0.01 0.00 0.00 16 1 0.34 -0.35 -0.18 0.01 -0.01 0.00 0.00 0.00 0.00 17 1 0.15 0.48 -0.13 0.00 0.00 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 3095.6820 3187.6097 3187.6673 Red. masses -- 1.0325 1.1089 1.1089 Frc consts -- 5.8298 6.6388 6.6391 IR Inten -- 0.0053 0.0156 0.0157 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 -0.01 0.00 0.03 0.01 -0.03 0.00 2 1 0.08 0.28 -0.09 0.03 0.12 -0.03 0.06 0.20 -0.07 3 1 0.19 -0.20 -0.11 0.10 -0.11 -0.06 -0.12 0.13 0.08 4 1 -0.01 -0.02 0.30 0.01 0.02 -0.29 0.00 0.00 -0.03 5 6 0.01 0.02 -0.01 -0.03 0.00 -0.01 0.01 -0.01 -0.03 6 6 0.02 -0.02 -0.01 -0.02 -0.01 -0.02 0.00 -0.02 0.03 7 1 -0.28 -0.05 -0.11 0.23 0.04 0.09 0.05 0.01 0.01 8 1 0.00 -0.01 0.30 0.00 0.00 0.13 0.00 -0.01 0.26 9 1 0.20 -0.20 -0.11 0.08 -0.08 -0.05 -0.14 0.14 0.08 10 1 0.00 -0.02 0.30 0.00 -0.01 0.16 0.00 0.01 -0.24 11 1 -0.27 -0.06 -0.11 0.22 0.05 0.09 -0.01 0.00 0.00 12 1 0.09 0.27 -0.09 0.02 0.07 -0.03 0.07 0.20 -0.06 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.02 0.08 0.01 0.00 -0.01 0.08 0.00 15 1 -0.23 -0.05 -0.08 -0.62 -0.13 -0.22 -0.05 0.00 -0.02 16 1 0.16 -0.17 -0.09 -0.24 0.27 0.13 0.36 -0.37 -0.19 17 1 0.07 0.23 -0.07 -0.07 -0.27 0.08 -0.18 -0.56 0.16 40 41 42 A A A Frequencies -- 3188.7975 3189.2805 3189.2915 Red. masses -- 1.1088 1.1099 1.1099 Frc consts -- 6.6429 6.6517 6.6518 IR Inten -- 0.0000 0.0037 0.0043 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.00 0.00 -0.04 0.02 0.02 0.00 -0.06 2 1 -0.10 -0.35 0.12 0.09 0.32 -0.10 -0.05 -0.18 0.05 3 1 0.24 -0.26 -0.15 -0.10 0.11 0.07 -0.22 0.25 0.13 4 1 0.00 0.01 -0.01 0.01 0.00 -0.19 -0.02 -0.03 0.54 5 6 0.05 -0.02 0.00 0.02 0.01 0.04 -0.02 0.02 0.05 6 6 -0.04 -0.04 -0.01 -0.02 0.02 -0.06 -0.02 -0.03 0.01 7 1 -0.39 -0.07 -0.16 -0.31 -0.05 -0.12 -0.05 -0.01 -0.01 8 1 0.01 0.00 -0.02 0.00 0.01 -0.37 0.00 0.01 -0.43 9 1 -0.26 0.27 0.15 0.03 -0.02 -0.01 0.25 -0.25 -0.14 10 1 -0.01 -0.01 0.04 0.00 -0.04 0.56 -0.01 0.00 -0.11 11 1 0.39 0.09 0.16 0.28 0.07 0.10 0.16 0.04 0.07 12 1 0.12 0.36 -0.12 -0.08 -0.24 0.07 0.09 0.26 -0.09 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.02 0.01 0.00 15 1 0.00 0.00 0.00 0.07 0.02 0.02 -0.20 -0.04 -0.07 16 1 0.02 -0.01 -0.01 0.14 -0.14 -0.07 -0.02 0.03 0.01 17 1 -0.01 -0.02 0.01 -0.04 -0.13 0.04 -0.04 -0.16 0.04 43 44 45 A A A Frequencies -- 3194.1518 3194.1913 3194.5837 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6651 6.6653 6.6669 IR Inten -- 0.7779 0.7769 0.7898 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 -0.01 0.05 0.01 0.02 0.00 -0.05 2 1 0.09 0.32 -0.10 -0.09 -0.32 0.11 -0.05 -0.19 0.05 3 1 -0.13 0.14 0.08 0.27 -0.29 -0.16 -0.16 0.18 0.09 4 1 0.01 0.00 -0.13 0.00 0.01 -0.06 -0.01 -0.03 0.48 5 6 -0.03 0.00 -0.02 -0.06 0.02 0.00 0.00 -0.02 -0.05 6 6 -0.05 -0.04 0.00 -0.01 0.00 -0.02 -0.01 0.02 -0.05 7 1 0.26 0.05 0.10 0.38 0.07 0.15 0.19 0.03 0.07 8 1 0.00 0.00 0.14 -0.01 0.00 -0.03 0.00 -0.02 0.48 9 1 0.08 -0.08 -0.05 0.30 -0.30 -0.17 -0.18 0.17 0.09 10 1 -0.01 -0.01 -0.02 0.00 -0.01 0.19 0.00 -0.03 0.46 11 1 0.42 0.09 0.17 0.14 0.03 0.05 0.20 0.05 0.07 12 1 0.14 0.44 -0.15 -0.02 -0.06 0.01 -0.07 -0.21 0.06 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 -0.03 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 15 1 0.30 0.06 0.11 0.21 0.05 0.08 0.00 0.00 0.00 16 1 -0.03 0.02 0.01 0.25 -0.27 -0.14 -0.02 0.02 0.01 17 1 0.10 0.33 -0.10 -0.05 -0.15 0.04 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 7 and mass 14.00307 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.80367 390.80968 390.86408 X 0.99990 0.01429 -0.00210 Y -0.01431 0.99984 -0.01090 Z 0.00195 0.01093 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22163 0.22163 0.22160 Rotational constants (GHZ): 4.61803 4.61795 4.61731 Zero-point vibrational energy 430804.4 (Joules/Mol) 102.96473 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 262.09 413.34 414.36 417.37 519.15 (Kelvin) 519.23 655.73 655.78 655.98 1059.06 1351.66 1352.00 1353.52 1548.78 1549.12 1549.23 1702.80 1702.91 1878.41 1878.57 1878.99 2092.66 2093.04 2093.55 2138.95 2139.10 2139.22 2160.63 2160.67 2175.59 2203.79 2203.99 2204.10 4440.40 4442.12 4442.14 4453.99 4586.25 4586.34 4587.96 4588.66 4588.67 4595.67 4595.72 4596.29 Zero-point correction= 0.164085 (Hartree/Particle) Thermal correction to Energy= 0.170736 Thermal correction to Enthalpy= 0.171680 Thermal correction to Gibbs Free Energy= 0.135148 Sum of electronic and zero-point Energies= -214.017186 Sum of electronic and thermal Energies= -214.010535 Sum of electronic and thermal Enthalpies= -214.009591 Sum of electronic and thermal Free Energies= -214.046123 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.138 24.857 76.888 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.593 Vibrational 105.361 18.895 12.470 Vibration 1 0.630 1.864 2.306 Vibration 2 0.684 1.697 1.490 Vibration 3 0.685 1.696 1.486 Vibration 4 0.686 1.692 1.473 Vibration 5 0.735 1.553 1.119 Vibration 6 0.735 1.553 1.118 Vibration 7 0.814 1.348 0.779 Vibration 8 0.814 1.348 0.778 Vibration 9 0.814 1.348 0.778 Q Log10(Q) Ln(Q) Total Bot 0.685852D-62 -62.163770 -143.137370 Total V=0 0.204084D+14 13.309810 30.646969 Vib (Bot) 0.312790D-74 -74.504747 -171.553520 Vib (Bot) 1 0.110175D+01 0.042082 0.096898 Vib (Bot) 2 0.666630D+00 -0.176115 -0.405520 Vib (Bot) 3 0.664739D+00 -0.177349 -0.408360 Vib (Bot) 4 0.659193D+00 -0.180987 -0.416738 Vib (Bot) 5 0.507687D+00 -0.294404 -0.677891 Vib (Bot) 6 0.507598D+00 -0.294480 -0.678066 Vib (Bot) 7 0.374511D+00 -0.426536 -0.982134 Vib (Bot) 8 0.374465D+00 -0.426589 -0.982257 Vib (Bot) 9 0.374311D+00 -0.426768 -0.982669 Vib (V=0) 0.930749D+01 0.968832 2.230819 Vib (V=0) 1 0.170990D+01 0.232970 0.536432 Vib (V=0) 2 0.133330D+01 0.124929 0.287660 Vib (V=0) 3 0.133179D+01 0.124437 0.286526 Vib (V=0) 4 0.132737D+01 0.122991 0.283197 Vib (V=0) 5 0.121256D+01 0.083704 0.192736 Vib (V=0) 6 0.121250D+01 0.083682 0.192684 Vib (V=0) 7 0.112471D+01 0.051039 0.117522 Vib (V=0) 8 0.112468D+01 0.051029 0.117498 Vib (V=0) 9 0.112459D+01 0.050993 0.117416 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874624D+05 4.941821 11.378964 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061513 -0.000007177 0.000008073 2 1 -0.000008435 0.000025063 0.000008517 3 1 -0.000006982 -0.000015956 -0.000019510 4 1 -0.000012641 0.000004917 -0.000003507 5 6 -0.000023580 0.000045010 0.000014177 6 6 -0.000026301 -0.000032396 -0.000033575 7 1 0.000021375 0.000000124 0.000002130 8 1 0.000003740 -0.000006918 -0.000004250 9 1 -0.000018667 -0.000007080 -0.000013989 10 1 0.000009673 0.000010363 -0.000000698 11 1 0.000015503 -0.000006757 0.000001990 12 1 -0.000014418 0.000015098 0.000003244 13 7 -0.000088052 -0.000137460 0.000241244 14 6 0.000128148 0.000185104 -0.000324926 15 1 -0.000097623 -0.000008805 0.000011107 16 1 0.000025674 0.000037577 0.000095115 17 1 0.000031074 -0.000100708 0.000014858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324926 RMS 0.000074959 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000248737 RMS 0.000035516 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 --- 0.00159 0.00384 0.00386 0.00386 0.04777 Eigenvalues --- 0.04777 0.04777 0.04869 0.04869 0.04871 Eigenvalues --- 0.04941 0.04942 0.05223 0.05227 0.05228 Eigenvalues --- 0.12618 0.12622 0.12629 0.13220 0.13223 Eigenvalues --- 0.14414 0.16749 0.16751 0.16755 0.18166 Eigenvalues --- 0.18170 0.18173 0.19914 0.19916 0.29088 Eigenvalues --- 0.29106 0.29158 0.33027 0.35028 0.35029 Eigenvalues --- 0.35050 0.35129 0.35130 0.35235 0.35236 Eigenvalues --- 0.35244 0.35602 0.35631 0.35631 0.35724 Angle between quadratic step and forces= 53.15 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025230 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06005 0.00003 0.00000 0.00007 0.00007 2.06012 R2 2.06004 0.00003 0.00000 0.00007 0.00007 2.06012 R3 2.06010 0.00000 0.00000 0.00002 0.00002 2.06012 R4 2.85262 -0.00003 0.00000 -0.00021 -0.00021 2.85240 R5 2.06005 0.00002 0.00000 0.00006 0.00006 2.06012 R6 2.06010 0.00000 0.00000 0.00001 0.00001 2.06011 R7 2.06005 0.00002 0.00000 0.00006 0.00006 2.06011 R8 2.85258 -0.00004 0.00000 -0.00021 -0.00021 2.85236 R9 2.06011 -0.00001 0.00000 -0.00001 -0.00001 2.06010 R10 2.06006 0.00002 0.00000 0.00005 0.00005 2.06010 R11 2.06005 0.00002 0.00000 0.00006 0.00006 2.06011 R12 2.85262 -0.00004 0.00000 -0.00023 -0.00023 2.85239 R13 2.85122 0.00025 0.00000 0.00119 0.00119 2.85241 R14 2.06042 -0.00010 0.00000 -0.00031 -0.00031 2.06011 R15 2.06043 -0.00010 0.00000 -0.00032 -0.00032 2.06011 R16 2.06043 -0.00010 0.00000 -0.00032 -0.00032 2.06011 A1 1.92061 0.00000 0.00000 0.00003 0.00003 1.92064 A2 1.92074 -0.00001 0.00000 -0.00013 -0.00013 1.92060 A3 1.90050 0.00000 0.00000 0.00005 0.00005 1.90055 A4 1.92074 -0.00001 0.00000 -0.00009 -0.00009 1.92065 A5 1.90048 -0.00001 0.00000 0.00003 0.00003 1.90051 A6 1.90040 0.00002 0.00000 0.00011 0.00011 1.90052 A7 1.92073 -0.00001 0.00000 -0.00006 -0.00006 1.92067 A8 1.92061 0.00001 0.00000 0.00004 0.00004 1.92065 A9 1.90047 0.00000 0.00000 0.00005 0.00005 1.90052 A10 1.92074 0.00000 0.00000 -0.00010 -0.00010 1.92065 A11 1.90040 0.00002 0.00000 0.00010 0.00010 1.90050 A12 1.90051 -0.00001 0.00000 -0.00003 -0.00003 1.90049 A13 1.92074 -0.00001 0.00000 -0.00011 -0.00011 1.92063 A14 1.92074 -0.00001 0.00000 -0.00010 -0.00010 1.92064 A15 1.90042 0.00002 0.00000 0.00010 0.00010 1.90052 A16 1.92061 0.00001 0.00000 0.00005 0.00005 1.92067 A17 1.90047 0.00000 0.00000 0.00004 0.00004 1.90051 A18 1.90048 0.00000 0.00000 0.00003 0.00003 1.90051 A19 1.91051 0.00000 0.00000 0.00010 0.00010 1.91061 A20 1.91051 0.00000 0.00000 0.00012 0.00012 1.91063 A21 1.91076 0.00000 0.00000 -0.00015 -0.00015 1.91061 A22 1.91048 0.00001 0.00000 0.00018 0.00018 1.91067 A23 1.91079 0.00000 0.00000 -0.00015 -0.00015 1.91064 A24 1.91075 0.00000 0.00000 -0.00011 -0.00011 1.91064 A25 1.90080 -0.00001 0.00000 -0.00026 -0.00026 1.90054 A26 1.90083 -0.00002 0.00000 -0.00035 -0.00035 1.90049 A27 1.90083 -0.00002 0.00000 -0.00032 -0.00032 1.90050 A28 1.92035 0.00002 0.00000 0.00031 0.00031 1.92065 A29 1.92035 0.00002 0.00000 0.00030 0.00030 1.92065 A30 1.92034 0.00002 0.00000 0.00030 0.00030 1.92064 D1 3.14147 0.00000 0.00000 0.00006 0.00006 3.14153 D2 1.04742 -0.00001 0.00000 -0.00030 -0.00030 1.04712 D3 -1.04712 0.00000 0.00000 -0.00015 -0.00015 -1.04727 D4 -1.04739 0.00001 0.00000 0.00015 0.00015 -1.04724 D5 -3.14145 0.00000 0.00000 -0.00021 -0.00021 3.14153 D6 1.04720 0.00000 0.00000 -0.00006 -0.00006 1.04714 D7 1.04704 0.00000 0.00000 0.00012 0.00012 1.04716 D8 -1.04702 0.00000 0.00000 -0.00024 -0.00024 -1.04726 D9 -3.14156 0.00000 0.00000 -0.00008 -0.00008 3.14154 D10 -3.14081 0.00000 0.00000 -0.00051 -0.00051 -3.14132 D11 -1.04674 0.00000 0.00000 -0.00019 -0.00019 -1.04693 D12 1.04781 0.00000 0.00000 -0.00031 -0.00031 1.04750 D13 -1.04640 0.00000 0.00000 -0.00050 -0.00050 -1.04690 D14 1.04767 0.00000 0.00000 -0.00018 -0.00018 1.04749 D15 -3.14097 0.00000 0.00000 -0.00029 -0.00029 -3.14127 D16 1.04805 -0.00001 0.00000 -0.00057 -0.00057 1.04747 D17 -3.14107 0.00000 0.00000 -0.00025 -0.00025 -3.14132 D18 -1.04653 0.00000 0.00000 -0.00037 -0.00037 -1.04689 D19 1.04681 0.00000 0.00000 0.00054 0.00054 1.04735 D20 -1.04726 0.00000 0.00000 0.00023 0.00023 -1.04703 D21 3.14136 0.00000 0.00000 0.00036 0.00036 -3.14147 D22 3.14124 0.00000 0.00000 0.00049 0.00049 -3.14146 D23 1.04717 0.00000 0.00000 0.00017 0.00017 1.04735 D24 -1.04739 0.00000 0.00000 0.00031 0.00031 -1.04709 D25 -1.04763 0.00001 0.00000 0.00059 0.00059 -1.04704 D26 3.14149 0.00000 0.00000 0.00027 0.00027 -3.14142 D27 1.04692 0.00000 0.00000 0.00041 0.00041 1.04733 D28 3.14151 0.00000 0.00000 0.00032 0.00032 -3.14135 D29 -1.04728 0.00000 0.00000 0.00033 0.00033 -1.04694 D30 1.04712 0.00000 0.00000 0.00030 0.00030 1.04742 D31 -1.04726 0.00000 0.00000 0.00027 0.00027 -1.04699 D32 1.04714 0.00000 0.00000 0.00028 0.00028 1.04742 D33 3.14154 0.00000 0.00000 0.00025 0.00025 -3.14140 D34 1.04712 0.00000 0.00000 0.00033 0.00033 1.04745 D35 3.14152 0.00000 0.00000 0.00035 0.00035 -3.14132 D36 -1.04727 0.00000 0.00000 0.00032 0.00032 -1.04695 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000850 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-2.457324D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5095 -DE/DX = 0.0 ! ! R5 R(5,7) 1.0901 -DE/DX = 0.0 ! ! R6 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R7 R(5,9) 1.0901 -DE/DX = 0.0 ! ! R8 R(5,13) 1.5095 -DE/DX = 0.0 ! ! R9 R(6,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(6,11) 1.0901 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0901 -DE/DX = 0.0 ! ! R12 R(6,13) 1.5095 -DE/DX = 0.0 ! ! R13 R(13,14) 1.5088 -DE/DX = 0.0002 ! ! R14 R(14,15) 1.0903 -DE/DX = -0.0001 ! ! R15 R(14,16) 1.0903 -DE/DX = -0.0001 ! ! R16 R(14,17) 1.0903 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 110.0427 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0501 -DE/DX = 0.0 ! ! A3 A(2,1,13) 108.8907 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0503 -DE/DX = 0.0 ! ! A5 A(3,1,13) 108.8894 -DE/DX = 0.0 ! ! A6 A(4,1,13) 108.8851 -DE/DX = 0.0 ! ! A7 A(7,5,8) 110.0499 -DE/DX = 0.0 ! ! A8 A(7,5,9) 110.043 -DE/DX = 0.0 ! ! A9 A(7,5,13) 108.8889 -DE/DX = 0.0 ! ! A10 A(8,5,9) 110.0505 -DE/DX = 0.0 ! ! A11 A(8,5,13) 108.8848 -DE/DX = 0.0 ! ! A12 A(9,5,13) 108.8913 -DE/DX = 0.0 ! ! A13 A(10,6,11) 110.0504 -DE/DX = 0.0 ! ! A14 A(10,6,12) 110.0502 -DE/DX = 0.0 ! ! A15 A(10,6,13) 108.8862 -DE/DX = 0.0 ! ! A16 A(11,6,12) 110.0431 -DE/DX = 0.0 ! ! A17 A(11,6,13) 108.8888 -DE/DX = 0.0 ! ! A18 A(12,6,13) 108.8896 -DE/DX = 0.0 ! ! A19 A(1,13,5) 109.4639 -DE/DX = 0.0 ! ! A20 A(1,13,6) 109.464 -DE/DX = 0.0 ! ! A21 A(1,13,14) 109.4786 -DE/DX = 0.0 ! ! A22 A(5,13,6) 109.4627 -DE/DX = 0.0 ! ! A23 A(5,13,14) 109.4802 -DE/DX = 0.0 ! ! A24 A(6,13,14) 109.4779 -DE/DX = 0.0 ! ! A25 A(13,14,15) 108.9077 -DE/DX = 0.0 ! ! A26 A(13,14,16) 108.9098 -DE/DX = 0.0 ! ! A27 A(13,14,17) 108.9094 -DE/DX = 0.0 ! ! A28 A(15,14,16) 110.0277 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.0279 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.0272 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) 179.9931 -DE/DX = 0.0 ! ! D2 D(2,1,13,6) 60.0125 -DE/DX = 0.0 ! ! D3 D(2,1,13,14) -59.9958 -DE/DX = 0.0 ! ! D4 D(3,1,13,5) -60.011 -DE/DX = 0.0 ! ! D5 D(3,1,13,6) 180.0084 -DE/DX = 0.0 ! ! D6 D(3,1,13,14) 60.0001 -DE/DX = 0.0 ! ! D7 D(4,1,13,5) 59.9908 -DE/DX = 0.0 ! ! D8 D(4,1,13,6) -59.9898 -DE/DX = 0.0 ! ! D9 D(4,1,13,14) 180.0019 -DE/DX = 0.0 ! ! D10 D(7,5,13,1) -179.9551 -DE/DX = 0.0 ! ! D11 D(7,5,13,6) -59.9737 -DE/DX = 0.0 ! ! D12 D(7,5,13,14) 60.0348 -DE/DX = 0.0 ! ! D13 D(8,5,13,1) -59.9543 -DE/DX = 0.0 ! ! D14 D(8,5,13,6) 60.0271 -DE/DX = 0.0 ! ! D15 D(8,5,13,14) -179.9644 -DE/DX = 0.0 ! ! D16 D(9,5,13,1) 60.0486 -DE/DX = 0.0 ! ! D17 D(9,5,13,6) -179.97 -DE/DX = 0.0 ! ! D18 D(9,5,13,14) -59.9615 -DE/DX = 0.0 ! ! D19 D(10,6,13,1) 59.9778 -DE/DX = 0.0 ! ! D20 D(10,6,13,5) -60.0035 -DE/DX = 0.0 ! ! D21 D(10,6,13,14) -180.0134 -DE/DX = 0.0 ! ! D22 D(11,6,13,1) -180.02 -DE/DX = 0.0 ! ! D23 D(11,6,13,5) 59.9987 -DE/DX = 0.0 ! ! D24 D(11,6,13,14) -60.0112 -DE/DX = 0.0 ! ! D25 D(12,6,13,1) -60.0246 -DE/DX = 0.0 ! ! D26 D(12,6,13,5) -180.0059 -DE/DX = 0.0 ! ! D27 D(12,6,13,14) 59.9841 -DE/DX = 0.0 ! ! D28 D(1,13,14,15) -180.0045 -DE/DX = 0.0 ! ! D29 D(1,13,14,16) -60.0046 -DE/DX = 0.0 ! ! D30 D(1,13,14,17) 59.9956 -DE/DX = 0.0 ! ! D31 D(5,13,14,15) -60.0035 -DE/DX = 0.0 ! ! D32 D(5,13,14,16) 59.9965 -DE/DX = 0.0 ! ! D33 D(5,13,14,17) -180.0033 -DE/DX = 0.0 ! ! D34 D(6,13,14,15) 59.9957 -DE/DX = 0.0 ! ! D35 D(6,13,14,16) -180.0044 -DE/DX = 0.0 ! ! D36 D(6,13,14,17) -60.0041 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-049|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)| JH3416|14-May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq||NMe4+ Optimisation||1,1|C,-1.1210628018,-0.207 8047602,0.5665605653|H,-1.4845438335,0.8199272466,0.5720032287|H,-1.48 43978321,-0.7279042155,-0.3199292455|H,-1.4527431525,-0.7263204784,1.4 66326181|C,0.9056907879,-1.6103082581,0.5322352972|C,0.905532802,0.525 3778551,1.7629585759|H,1.9954433034,-1.5881703233,0.5137508254|H,0.557 3844017,-2.1178832009,1.4319556057|H,0.5272484775,-2.1193953993,-0.354 3276267|H,0.5575876757,0.0011734425,2.6532410684|H,1.9952793268,0.5307 856062,1.7343825115|H,0.5266072419,1.5475268175,1.7590569932|N,0.38816 07056,-0.1922984296,0.5398573892|C,0.8620756525,0.5229647151,-0.701223 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LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 0 days 0 hours 3 minutes 25.0 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue May 14 14:58:09 2019.