Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8596. 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 16-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\zz1617\Desktop\3rd year lab\Zihang_N(CH3)4_Opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.22969 0.7724 1.2574 H 0.84031 0.77221 1.2575 H -0.58619 1.78126 1.25731 H -0.58652 0.26811 2.13106 C -2.28303 0.04646 0. H -2.63969 1.05527 0.00196 H -2.63971 -0.45625 -0.87463 H -2.63971 -0.45963 0.87267 C -0.22972 -1.40549 0. H -0.58658 -1.90996 -0.87353 H 0.84028 -1.40551 -0.00023 H -0.5862 -1.90982 0.87377 C -0.22969 0.7724 -1.2574 H -0.58649 1.78115 -1.2575 H 0.84031 0.77254 -1.25731 H -0.58622 0.26789 -2.13106 N -0.74303 0.04644 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,17) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,17) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,17) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 1.54 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4713 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 179.9889 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 59.9889 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -60.0111 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -60.0111 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 179.9889 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 59.9889 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 59.9889 estimate D2E/DX2 ! ! D8 D(4,1,17,9) -60.0111 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 179.9889 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.8889 estimate D2E/DX2 ! ! D11 D(6,5,17,9) 179.8889 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -60.1111 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.8889 estimate D2E/DX2 ! ! D14 D(7,5,17,9) -60.1111 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 59.8889 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.1111 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 59.8889 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 179.8889 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 179.9866 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 59.9867 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0133 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -60.0133 estimate D2E/DX2 ! ! D23 D(11,9,17,5) 179.9867 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9867 estimate D2E/DX2 ! ! D25 D(12,9,17,1) 59.9867 estimate D2E/DX2 ! ! D26 D(12,9,17,5) -60.0133 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9867 estimate D2E/DX2 ! ! D28 D(14,13,17,1) -60.0103 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 59.9897 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 179.9897 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 59.9897 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 179.9897 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -60.0103 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 179.9897 estimate D2E/DX2 ! ! D35 D(16,13,17,5) -60.0103 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 59.9897 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 -0.229692 0.772396 1.257405 2 1 0 0.840308 0.772213 1.257502 3 1 0 -0.586187 1.781262 1.257307 4 1 0 -0.586524 0.268110 2.131056 5 6 0 -2.283034 0.046459 0.000000 6 1 0 -2.639688 1.055267 0.001956 7 1 0 -2.639707 -0.456245 -0.874628 8 1 0 -2.639707 -0.459633 0.872672 9 6 0 -0.229718 -1.405493 0.000000 10 1 0 -0.586583 -1.909959 -0.873534 11 1 0 0.840282 -1.405505 -0.000235 12 1 0 -0.586199 -1.909823 0.873769 13 6 0 -0.229692 0.772396 -1.257405 14 1 0 -0.586495 1.781153 -1.257496 15 1 0 0.840308 0.772540 -1.257314 16 1 0 -0.586216 0.267893 -2.131056 17 7 0 -0.743034 0.046440 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514809 3.444314 2.733067 2.732888 0.000000 6 H 2.732078 3.710376 2.513930 3.060746 1.070000 7 H 3.444313 4.262111 3.710597 3.711386 1.070000 8 H 2.733878 3.711610 3.063740 2.515691 1.070000 9 C 2.514809 2.732887 3.444314 2.733067 2.514810 10 H 3.444314 3.710981 4.262112 3.711003 2.732869 11 H 2.733085 2.514828 3.711026 3.062542 3.444314 12 H 2.732869 3.061943 3.710959 2.514790 2.733086 13 C 2.514810 2.733068 2.732888 3.444315 2.514809 14 H 2.733062 3.062506 2.514803 3.711009 2.732894 15 H 2.732894 2.514816 3.061981 3.710977 3.444314 16 H 3.444315 3.711016 3.710970 4.262113 2.733061 17 N 1.540000 2.148263 2.148263 2.148263 1.540000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 3.444313 2.733878 2.732078 0.000000 10 H 3.711372 2.515671 3.060718 1.070000 0.000000 11 H 4.262111 3.711600 3.710386 1.070000 1.747303 12 H 3.710611 3.063768 2.513951 1.070000 1.747303 13 C 2.733878 2.732078 3.444313 2.514809 2.733085 14 H 2.515698 3.060755 3.711390 3.444314 3.711029 15 H 3.711613 3.710372 4.262111 2.733060 3.062532 16 H 3.063731 2.513923 3.710593 2.732894 2.514836 17 N 2.148263 2.148263 2.148263 1.540000 2.148263 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732869 3.444314 0.000000 14 H 3.710955 4.262112 1.070000 0.000000 15 H 2.514782 3.710998 1.070000 1.747303 0.000000 16 H 3.061953 3.710986 1.070000 1.747303 1.747303 17 N 2.148263 2.148263 1.540000 2.148263 2.148263 16 17 16 H 0.000000 17 N 2.148263 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. 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 -0.876064 -0.170742 -1.254974 2 1 0 -1.314404 -1.146835 -1.253852 3 1 0 -1.650216 0.567895 -1.252723 4 1 0 -0.272267 -0.051918 -2.130307 5 6 0 0.631103 1.404744 -0.001755 6 1 0 -0.142936 2.143502 -0.001559 7 1 0 1.238254 1.524071 0.871188 8 1 0 1.236486 1.522683 -0.876113 9 6 0 1.114032 -1.063260 -0.003098 10 1 0 1.722866 -0.944481 0.868746 11 1 0 0.675538 -2.039284 -0.001644 12 1 0 1.717726 -0.944776 -0.878549 13 6 0 -0.869071 -0.170742 1.259827 14 1 0 -1.642997 0.568131 1.262070 15 1 0 -1.307708 -1.146701 1.260955 16 1 0 -0.260342 -0.052288 2.131788 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4684125 4.4684121 4.4684107 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 210.8242935721 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= 6.41D-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) = -214.175559545 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -14.64892 -10.40918 -10.40918 -10.40918 -10.40916 Alpha occ. eigenvalues -- -1.17609 -0.92245 -0.92245 -0.92245 -0.81420 Alpha occ. eigenvalues -- -0.69461 -0.69461 -0.69461 -0.62283 -0.62283 Alpha occ. eigenvalues -- -0.58494 -0.58494 -0.58494 -0.57750 -0.57750 Alpha occ. eigenvalues -- -0.57750 Alpha virt. eigenvalues -- -0.13305 -0.07642 -0.06503 -0.06503 -0.06503 Alpha virt. eigenvalues -- -0.02728 -0.02728 -0.02728 -0.00421 -0.00421 Alpha virt. eigenvalues -- -0.00224 -0.00224 -0.00224 0.04390 0.04390 Alpha virt. eigenvalues -- 0.04390 0.28362 0.28362 0.28362 0.29125 Alpha virt. eigenvalues -- 0.29126 0.35879 0.45574 0.45574 0.45574 Alpha virt. eigenvalues -- 0.55071 0.55071 0.55071 0.63064 0.63064 Alpha virt. eigenvalues -- 0.63064 0.67941 0.67941 0.67941 0.68891 Alpha virt. eigenvalues -- 0.73890 0.74434 0.74434 0.74434 0.75233 Alpha virt. eigenvalues -- 0.75233 0.79521 0.79521 0.79521 1.04327 Alpha virt. eigenvalues -- 1.04327 1.25415 1.25415 1.25415 1.28720 Alpha virt. eigenvalues -- 1.28720 1.28720 1.56840 1.58956 1.58956 Alpha virt. eigenvalues -- 1.58956 1.63148 1.63148 1.66321 1.66322 Alpha virt. eigenvalues -- 1.66322 1.84098 1.84098 1.84098 1.84821 Alpha virt. eigenvalues -- 1.89539 1.89539 1.89539 1.89767 1.94452 Alpha virt. eigenvalues -- 1.94452 1.95061 1.95061 1.95061 2.12428 Alpha virt. eigenvalues -- 2.12428 2.12428 2.22158 2.22158 2.22158 Alpha virt. eigenvalues -- 2.40682 2.40682 2.44533 2.44533 2.44533 Alpha virt. eigenvalues -- 2.50330 2.51642 2.51642 2.51642 2.70666 Alpha virt. eigenvalues -- 2.70666 2.70666 2.72968 2.72968 2.77139 Alpha virt. eigenvalues -- 2.77139 2.77139 3.01245 3.08818 3.08818 Alpha virt. eigenvalues -- 3.08818 3.25135 3.25135 3.25135 3.26952 Alpha virt. eigenvalues -- 3.26952 3.26952 3.35691 3.35691 3.92047 Alpha virt. eigenvalues -- 4.28930 4.32960 4.32960 4.32960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.904606 0.392625 0.392625 0.392626 -0.041132 -0.002406 2 H 0.392625 0.496427 -0.024313 -0.024316 0.003393 0.000004 3 H 0.392625 -0.024313 0.496425 -0.024313 -0.002411 0.002708 4 H 0.392626 -0.024316 -0.024313 0.496426 -0.002396 -0.000332 5 C -0.041132 0.003393 -0.002411 -0.002396 4.904599 0.392625 6 H -0.002406 0.000004 0.002708 -0.000332 0.392625 0.496429 7 H 0.003393 -0.000165 0.000004 0.000004 0.392626 -0.024314 8 H -0.002402 0.000003 -0.000329 0.002698 0.392626 -0.024314 9 C -0.041130 -0.002402 0.003393 -0.002405 -0.041132 0.003393 10 H 0.003393 0.000004 -0.000165 0.000004 -0.002396 0.000004 11 H -0.002406 0.002703 0.000004 -0.000330 0.003393 -0.000165 12 H -0.002403 -0.000331 0.000004 0.002703 -0.002411 0.000004 13 C -0.041133 -0.002405 -0.002403 0.003393 -0.041132 -0.002402 14 H -0.002405 -0.000330 0.002703 0.000004 -0.002397 0.002698 15 H -0.002402 0.002703 -0.000331 0.000004 0.003393 0.000003 16 H 0.003393 0.000004 0.000004 -0.000165 -0.002411 -0.000329 17 N 0.240170 -0.026904 -0.026900 -0.026906 0.240167 -0.026904 7 8 9 10 11 12 1 C 0.003393 -0.002402 -0.041130 0.003393 -0.002406 -0.002403 2 H -0.000165 0.000003 -0.002402 0.000004 0.002703 -0.000331 3 H 0.000004 -0.000329 0.003393 -0.000165 0.000004 0.000004 4 H 0.000004 0.002698 -0.002405 0.000004 -0.000330 0.002703 5 C 0.392626 0.392626 -0.041132 -0.002396 0.003393 -0.002411 6 H -0.024314 -0.024314 0.003393 0.000004 -0.000165 0.000004 7 H 0.496428 -0.024314 -0.002402 0.002698 0.000003 -0.000329 8 H -0.024314 0.496427 -0.002406 -0.000332 0.000004 0.002708 9 C -0.002402 -0.002406 4.904572 0.392627 0.392626 0.392625 10 H 0.002698 -0.000332 0.392627 0.496436 -0.024316 -0.024316 11 H 0.000003 0.000004 0.392626 -0.024316 0.496434 -0.024314 12 H -0.000329 0.002708 0.392625 -0.024316 -0.024314 0.496437 13 C -0.002406 0.003393 -0.041131 -0.002405 -0.002402 0.003393 14 H -0.000332 0.000004 0.003393 0.000004 0.000004 -0.000165 15 H 0.000004 -0.000165 -0.002405 -0.000330 0.002703 0.000004 16 H 0.002708 0.000004 -0.002403 0.002703 -0.000331 0.000004 17 N -0.026903 -0.026903 0.240161 -0.026906 -0.026902 -0.026902 13 14 15 16 17 1 C -0.041133 -0.002405 -0.002402 0.003393 0.240170 2 H -0.002405 -0.000330 0.002703 0.000004 -0.026904 3 H -0.002403 0.002703 -0.000331 0.000004 -0.026900 4 H 0.003393 0.000004 0.000004 -0.000165 -0.026906 5 C -0.041132 -0.002397 0.003393 -0.002411 0.240167 6 H -0.002402 0.002698 0.000003 -0.000329 -0.026904 7 H -0.002406 -0.000332 0.000004 0.002708 -0.026903 8 H 0.003393 0.000004 -0.000165 0.000004 -0.026903 9 C -0.041131 0.003393 -0.002405 -0.002403 0.240161 10 H -0.002405 0.000004 -0.000330 0.002703 -0.026906 11 H -0.002402 0.000004 0.002703 -0.000331 -0.026902 12 H 0.003393 -0.000165 0.000004 0.000004 -0.026902 13 C 4.904607 0.392626 0.392625 0.392624 0.240170 14 H 0.392626 0.496425 -0.024314 -0.024313 -0.026905 15 H 0.392625 -0.024314 0.496427 -0.024314 -0.026904 16 H 0.392624 -0.024313 -0.024314 0.496426 -0.026902 17 N 0.240170 -0.026905 -0.026904 -0.026902 6.781736 Mulliken charges: 1 1 C -0.195012 2 H 0.183300 3 H 0.183296 4 H 0.183302 5 C -0.195002 6 H 0.183297 7 H 0.183298 8 H 0.183298 9 C -0.194974 10 H 0.183294 11 H 0.183291 12 H 0.183290 13 C -0.195012 14 H 0.183300 15 H 0.183300 16 H 0.183298 17 N -0.419562 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354886 5 C 0.354890 9 C 0.354900 13 C 0.354886 17 N -0.419562 Electronic spatial extent (au): = 457.7302 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4229 YY= -25.4229 ZZ= -25.4229 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2082 YYY= 1.0651 ZZZ= 0.0195 XYY= 1.6753 XXY= -0.6963 XXZ= -0.0142 XZZ= -1.8837 YZZ= -0.3686 YYZ= -0.0053 XYZ= 0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.8697 YYYY= -172.5911 ZZZZ= -173.2888 XXXY= -3.5670 XXXZ= 0.0406 YYYX= 1.6792 YYYZ= -0.0086 ZZZX= -0.0216 ZZZY= -0.0083 XXYY= -55.4912 XXZZ= -54.7933 YYZZ= -64.0721 XXYZ= 0.0169 YYXZ= -0.0190 ZZXY= 1.8880 N-N= 2.108242935721D+02 E-N=-9.072956295427D+02 KE= 2.121355823337D+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 -0.007597567 -0.010737579 -0.018601620 2 1 0.014434710 -0.001618191 -0.002795221 3 1 -0.006332296 0.013069497 -0.002799248 4 1 -0.006337368 -0.008956069 0.009921838 5 6 0.022786202 -0.000001817 0.000000084 6 1 -0.001762299 0.014687841 0.000020443 7 1 -0.001766094 -0.007326166 -0.012728859 8 1 -0.001766099 -0.007361702 0.012708513 9 6 -0.007591263 0.021488649 -0.000004587 10 1 -0.006339068 -0.004107561 -0.012716236 11 1 0.014431796 0.003232662 -0.000004330 12 1 -0.006332379 -0.004104419 0.012718836 13 6 -0.007597853 -0.010730887 0.018606301 14 1 -0.006338230 0.013069623 0.002795456 15 1 0.014434881 -0.001611494 0.002798970 16 1 -0.006331583 -0.008959226 -0.009920300 17 7 0.000004512 -0.000033160 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.022786202 RMS 0.009601992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017508785 RMS 0.006967014 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 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05715 0.05715 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.14384 0.14384 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 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-1.21092131D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03879650 RMS(Int)= 0.00033591 Iteration 2 RMS(Cart)= 0.00044862 RMS(Int)= 0.00010723 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00010723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R2 2.02201 0.01443 0.00000 0.03754 0.03754 2.05955 R3 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R4 2.91018 -0.01748 0.00000 -0.05881 -0.05881 2.85137 R5 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R6 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R7 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R8 2.91018 -0.01749 0.00000 -0.05884 -0.05884 2.85134 R9 2.02201 0.01443 0.00000 0.03754 0.03754 2.05955 R10 2.02201 0.01443 0.00000 0.03754 0.03754 2.05955 R11 2.02201 0.01443 0.00000 0.03754 0.03754 2.05955 R12 2.91018 -0.01751 0.00000 -0.05889 -0.05889 2.85129 R13 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 R14 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R15 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R16 2.91018 -0.01748 0.00000 -0.05881 -0.05881 2.85137 A1 1.91063 0.00327 0.00000 0.01898 0.01878 1.92941 A2 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A3 1.91063 -0.00327 0.00000 -0.01897 -0.01917 1.89147 A4 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A5 1.91063 -0.00327 0.00000 -0.01898 -0.01917 1.89146 A6 1.91063 -0.00327 0.00000 -0.01897 -0.01917 1.89147 A7 1.91063 0.00327 0.00000 0.01898 0.01878 1.92942 A8 1.91063 0.00327 0.00000 0.01899 0.01878 1.92942 A9 1.91063 -0.00327 0.00000 -0.01902 -0.01922 1.89142 A10 1.91063 0.00327 0.00000 0.01898 0.01878 1.92941 A11 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A12 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A13 1.91063 0.00327 0.00000 0.01900 0.01880 1.92943 A14 1.91063 0.00327 0.00000 0.01900 0.01880 1.92943 A15 1.91063 -0.00327 0.00000 -0.01902 -0.01922 1.89142 A16 1.91063 0.00327 0.00000 0.01901 0.01880 1.92944 A17 1.91063 -0.00327 0.00000 -0.01897 -0.01916 1.89147 A18 1.91063 -0.00327 0.00000 -0.01902 -0.01922 1.89142 A19 1.91063 0.00327 0.00000 0.01898 0.01877 1.92941 A20 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A21 1.91063 -0.00327 0.00000 -0.01898 -0.01917 1.89146 A22 1.91063 0.00327 0.00000 0.01898 0.01877 1.92941 A23 1.91063 -0.00327 0.00000 -0.01897 -0.01917 1.89147 A24 1.91063 -0.00327 0.00000 -0.01897 -0.01917 1.89146 A25 1.91063 0.00000 0.00000 -0.00003 -0.00003 1.91061 A26 1.91063 0.00000 0.00000 0.00003 0.00003 1.91066 A27 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91062 A28 1.91063 0.00000 0.00000 0.00002 0.00002 1.91065 A29 1.91063 0.00000 0.00000 -0.00003 -0.00003 1.91061 A30 1.91063 0.00000 0.00000 0.00002 0.00002 1.91066 D1 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D2 1.04700 0.00000 0.00000 -0.00002 -0.00002 1.04698 D3 -1.04739 0.00000 0.00000 -0.00006 -0.00006 -1.04745 D4 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04739 D5 3.14140 0.00000 0.00000 -0.00002 -0.00002 3.14138 D6 1.04700 0.00000 0.00000 -0.00005 -0.00005 1.04695 D7 1.04700 0.00000 0.00000 0.00000 0.00000 1.04700 D8 -1.04739 0.00000 0.00000 -0.00002 -0.00002 -1.04741 D9 3.14140 0.00000 0.00000 -0.00006 -0.00006 3.14134 D10 1.04526 0.00000 0.00000 0.00033 0.00033 1.04559 D11 3.13965 0.00001 0.00000 0.00035 0.00035 3.14001 D12 -1.04914 0.00001 0.00000 0.00038 0.00038 -1.04876 D13 3.13965 0.00000 0.00000 0.00032 0.00032 3.13997 D14 -1.04914 0.00000 0.00000 0.00034 0.00034 -1.04879 D15 1.04526 0.00001 0.00000 0.00037 0.00037 1.04563 D16 -1.04914 0.00000 0.00000 0.00034 0.00034 -1.04880 D17 1.04526 0.00001 0.00000 0.00036 0.00036 1.04562 D18 3.13965 0.00001 0.00000 0.00039 0.00039 3.14004 D19 3.14136 0.00000 0.00000 -0.00004 -0.00004 3.14132 D20 1.04696 0.00000 0.00000 -0.00004 -0.00004 1.04693 D21 -1.04743 0.00000 0.00000 -0.00003 -0.00003 -1.04746 D22 -1.04743 0.00000 0.00000 -0.00003 -0.00003 -1.04746 D23 3.14136 0.00000 0.00000 -0.00003 -0.00003 3.14133 D24 1.04696 0.00000 0.00000 -0.00002 -0.00002 1.04694 D25 1.04696 0.00000 0.00000 -0.00002 -0.00002 1.04695 D26 -1.04743 0.00000 0.00000 -0.00001 -0.00001 -1.04744 D27 3.14136 0.00000 0.00000 -0.00001 -0.00001 3.14135 D28 -1.04738 0.00000 0.00000 -0.00001 -0.00001 -1.04739 D29 1.04702 0.00000 0.00000 -0.00007 -0.00007 1.04695 D30 3.14141 0.00000 0.00000 -0.00005 -0.00005 3.14136 D31 1.04702 0.00000 0.00000 -0.00001 -0.00001 1.04701 D32 3.14141 0.00000 0.00000 -0.00007 -0.00007 3.14135 D33 -1.04738 0.00000 0.00000 -0.00004 -0.00004 -1.04742 D34 3.14141 0.00000 0.00000 -0.00001 -0.00001 3.14141 D35 -1.04738 0.00000 0.00000 -0.00006 -0.00006 -1.04744 D36 1.04702 0.00000 0.00000 -0.00004 -0.00004 1.04698 Item Value Threshold Converged? Maximum Force 0.017509 0.000450 NO RMS Force 0.006967 0.000300 NO Maximum Displacement 0.094914 0.001800 NO RMS Displacement 0.039165 0.001200 NO Predicted change in Energy=-6.293161D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.240074 0.757682 1.232006 2 1 0 0.849598 0.747045 1.214043 3 1 0 -0.612970 1.781610 1.213805 4 1 0 -0.613336 0.230202 2.109651 5 6 0 -2.251883 0.046443 0.000001 6 1 0 -2.595333 1.080784 0.001670 7 1 0 -2.595436 -0.469248 -0.896577 8 1 0 -2.595436 -0.472139 0.894911 9 6 0 -0.240089 -1.376150 -0.000041 10 1 0 -0.613416 -1.872423 -0.895670 11 1 0 0.849577 -1.355279 -0.000309 12 1 0 -0.612979 -1.872319 0.895825 13 6 0 -0.240074 0.757750 -1.231966 14 1 0 -0.613340 1.781549 -1.213938 15 1 0 0.849597 0.747508 -1.213776 16 1 0 -0.612968 0.230056 -2.109637 17 7 0 -0.743018 0.046399 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089871 0.000000 3 H 1.089868 1.791488 0.000000 4 H 1.089872 1.791484 1.791482 0.000000 5 C 2.463955 3.403516 2.677716 2.677541 0.000000 6 H 2.676821 3.667258 2.426972 3.015856 1.089873 7 H 3.403521 4.219282 3.667458 3.668155 1.089871 8 H 2.678399 3.668311 3.018484 2.428496 1.089871 9 C 2.463976 2.677568 3.403514 2.677775 2.463958 10 H 3.403504 3.667821 4.219223 3.667831 2.677471 11 H 2.677787 2.427842 3.667859 3.017581 3.403510 12 H 2.677496 3.016863 3.667739 2.427749 2.677715 13 C 2.463972 2.677771 2.677525 3.403533 2.463955 14 H 2.677737 3.017528 2.427744 3.667823 2.677511 15 H 2.677561 2.427818 3.016889 3.667825 3.403517 16 H 3.403530 3.667863 3.667777 4.219288 2.677747 17 N 1.508878 2.121609 2.121601 2.121609 1.508866 6 7 8 9 10 6 H 0.000000 7 H 1.791493 0.000000 8 H 1.791493 1.791491 0.000000 9 C 3.403484 2.678416 2.676908 0.000000 10 H 3.668058 2.428437 3.015855 1.089868 0.000000 11 H 4.219220 3.668305 3.667352 1.089866 1.791496 12 H 3.667433 3.018518 2.427065 1.089865 1.791495 13 C 2.678331 2.676889 3.403522 2.463974 2.677739 14 H 2.428389 3.015876 3.668114 3.403517 3.667807 15 H 3.668232 3.667337 4.219283 2.677777 3.017554 16 H 3.018465 2.427080 3.667501 2.677561 2.427784 17 N 2.121563 2.121603 2.121603 1.508835 2.121533 11 12 13 14 15 11 H 0.000000 12 H 1.791496 0.000000 13 C 2.677538 3.403501 0.000000 14 H 3.667794 4.219225 1.089871 0.000000 15 H 2.427800 3.667838 1.089871 1.791487 0.000000 16 H 3.016884 3.667804 1.089870 1.791482 1.791485 17 N 2.121570 2.121531 1.508878 2.121605 2.121610 16 17 16 H 0.000000 17 N 2.121606 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 -1.292944 0.642575 0.438264 2 1 0 -1.266607 0.763748 1.521058 3 1 0 -1.378782 1.611592 -0.053110 4 1 0 -2.116548 -0.008715 0.146170 5 6 0 -0.010261 -0.179901 -1.498055 6 1 0 -0.116701 0.800979 -1.961054 7 1 0 0.930628 -0.642956 -1.794916 8 1 0 -0.851725 -0.820539 -1.761382 9 6 0 0.144356 -1.345625 0.667186 10 1 0 1.082175 -1.793138 0.338490 11 1 0 0.149965 -1.195047 1.746585 12 1 0 -0.700477 -1.967711 0.372104 13 6 0 1.158849 0.882956 0.392604 14 1 0 1.036973 1.848269 -0.098451 15 1 0 1.149172 1.000993 1.476021 16 1 0 2.081913 0.402699 0.068379 17 7 0 0.000003 -0.000029 0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6303942 4.6303849 4.6303444 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 213.3530043753 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= 5.97D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zz1617\Desktop\3rd year lab\Zihang_N(CH3)4_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.584978 0.450519 -0.553065 0.385943 Ang= 108.40 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) = -214.181107883 A.U. after 10 cycles NFock= 10 Conv=0.81D-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 -0.000844088 -0.001212412 -0.002075358 2 1 0.000098969 0.000721381 0.001250320 3 1 0.000644536 0.000334271 0.001248453 4 1 0.000647440 0.000912112 0.000912657 5 6 0.002542352 0.000004495 0.000000798 6 1 -0.001397624 -0.000389283 -0.000006302 7 1 -0.001394873 0.000185512 0.000337466 8 1 -0.001396440 0.000200449 -0.000329605 9 6 -0.000853801 0.002389412 -0.000009052 10 1 0.000648635 -0.001254830 0.000336684 11 1 0.000104853 -0.001449372 -0.000003343 12 1 0.000648528 -0.001258294 -0.000335564 13 6 -0.000843823 -0.001202817 0.002082264 14 1 0.000646480 0.000336500 -0.001250424 15 1 0.000098013 0.000723774 -0.001249911 16 1 0.000647507 0.000917108 -0.000917003 17 7 0.000003335 0.000041996 0.000007920 ------------------------------------------------------------------- Cartesian Forces: Max 0.002542352 RMS 0.001000761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001665857 RMS 0.000900150 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= -5.55D-03 DEPred=-6.29D-03 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 5.0454D-01 5.9559D-01 Trust test= 8.82D-01 RLast= 1.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04733 Eigenvalues --- 0.04733 0.04734 0.05919 0.05919 0.05919 Eigenvalues --- 0.05919 0.05919 0.05919 0.05919 0.05919 Eigenvalues --- 0.14384 0.14384 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17410 0.28519 Eigenvalues --- 0.28519 0.28519 0.30320 0.36401 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-2.42322476D-04 EMin= 2.29999882D-03 Quartic linear search produced a step of -0.07902. Iteration 1 RMS(Cart)= 0.00805721 RMS(Int)= 0.00002893 Iteration 2 RMS(Cart)= 0.00002557 RMS(Int)= 0.00001237 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05956 0.00007 -0.00297 0.00408 0.00111 2.06067 R2 2.05955 0.00007 -0.00297 0.00408 0.00112 2.06067 R3 2.05956 0.00007 -0.00297 0.00408 0.00111 2.06067 R4 2.85137 0.00163 0.00465 -0.00091 0.00374 2.85510 R5 2.05956 0.00007 -0.00297 0.00408 0.00111 2.06067 R6 2.05956 0.00007 -0.00297 0.00409 0.00112 2.06068 R7 2.05956 0.00007 -0.00297 0.00409 0.00112 2.06068 R8 2.85134 0.00165 0.00465 -0.00086 0.00379 2.85514 R9 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06066 R10 2.05955 0.00008 -0.00297 0.00409 0.00113 2.06067 R11 2.05955 0.00008 -0.00297 0.00409 0.00112 2.06067 R12 2.85129 0.00167 0.00465 -0.00080 0.00385 2.85514 R13 2.05956 0.00007 -0.00297 0.00408 0.00112 2.06067 R14 2.05956 0.00007 -0.00297 0.00408 0.00111 2.06067 R15 2.05955 0.00007 -0.00297 0.00408 0.00112 2.06067 R16 2.85137 0.00164 0.00465 -0.00088 0.00377 2.85513 A1 1.92941 -0.00148 -0.00148 -0.00653 -0.00803 1.92138 A2 1.92940 -0.00149 -0.00148 -0.00653 -0.00804 1.92136 A3 1.89147 0.00155 0.00151 0.00684 0.00834 1.89980 A4 1.92940 -0.00148 -0.00148 -0.00653 -0.00804 1.92137 A5 1.89146 0.00155 0.00152 0.00679 0.00828 1.89974 A6 1.89147 0.00155 0.00151 0.00680 0.00830 1.89976 A7 1.92942 -0.00149 -0.00148 -0.00654 -0.00805 1.92136 A8 1.92942 -0.00149 -0.00148 -0.00656 -0.00807 1.92135 A9 1.89142 0.00156 0.00152 0.00686 0.00836 1.89978 A10 1.92941 -0.00149 -0.00148 -0.00655 -0.00806 1.92135 A11 1.89147 0.00155 0.00151 0.00681 0.00831 1.89978 A12 1.89147 0.00155 0.00151 0.00683 0.00832 1.89980 A13 1.92943 -0.00149 -0.00149 -0.00658 -0.00809 1.92134 A14 1.92943 -0.00149 -0.00149 -0.00658 -0.00809 1.92134 A15 1.89142 0.00156 0.00152 0.00685 0.00835 1.89977 A16 1.92944 -0.00149 -0.00149 -0.00656 -0.00807 1.92136 A17 1.89147 0.00156 0.00151 0.00686 0.00835 1.89982 A18 1.89142 0.00156 0.00152 0.00687 0.00837 1.89979 A19 1.92941 -0.00149 -0.00148 -0.00655 -0.00806 1.92135 A20 1.92940 -0.00149 -0.00148 -0.00655 -0.00806 1.92134 A21 1.89146 0.00155 0.00151 0.00683 0.00832 1.89978 A22 1.92941 -0.00149 -0.00148 -0.00654 -0.00805 1.92136 A23 1.89147 0.00155 0.00151 0.00683 0.00832 1.89979 A24 1.89146 0.00155 0.00151 0.00684 0.00834 1.89980 A25 1.91061 0.00000 0.00000 0.00000 0.00001 1.91061 A26 1.91066 0.00000 0.00000 0.00001 0.00001 1.91067 A27 1.91062 0.00000 0.00000 0.00003 0.00003 1.91065 A28 1.91065 0.00000 0.00000 -0.00004 -0.00004 1.91061 A29 1.91061 0.00000 0.00000 0.00002 0.00002 1.91062 A30 1.91066 0.00000 0.00000 -0.00002 -0.00002 1.91064 D1 3.14140 0.00000 0.00000 0.00018 0.00018 3.14158 D2 1.04698 0.00000 0.00000 0.00022 0.00022 1.04720 D3 -1.04745 0.00000 0.00000 0.00022 0.00022 -1.04723 D4 -1.04739 0.00000 0.00000 0.00019 0.00019 -1.04720 D5 3.14138 0.00000 0.00000 0.00023 0.00023 -3.14157 D6 1.04695 0.00000 0.00000 0.00023 0.00023 1.04718 D7 1.04700 0.00000 0.00000 0.00017 0.00017 1.04717 D8 -1.04741 0.00000 0.00000 0.00021 0.00021 -1.04720 D9 3.14134 0.00000 0.00000 0.00021 0.00021 3.14155 D10 1.04559 0.00001 -0.00003 0.00203 0.00200 1.04759 D11 3.14001 0.00001 -0.00003 0.00202 0.00199 -3.14119 D12 -1.04876 0.00000 -0.00003 0.00198 0.00195 -1.04681 D13 3.13997 0.00001 -0.00002 0.00204 0.00202 -3.14120 D14 -1.04879 0.00001 -0.00003 0.00203 0.00200 -1.04679 D15 1.04563 0.00000 -0.00003 0.00199 0.00196 1.04759 D16 -1.04880 0.00001 -0.00003 0.00202 0.00200 -1.04680 D17 1.04562 0.00001 -0.00003 0.00201 0.00198 1.04761 D18 3.14004 0.00000 -0.00003 0.00198 0.00195 -3.14120 D19 3.14132 0.00000 0.00000 -0.00028 -0.00028 3.14104 D20 1.04693 0.00000 0.00000 -0.00026 -0.00026 1.04667 D21 -1.04746 0.00000 0.00000 -0.00025 -0.00025 -1.04771 D22 -1.04746 0.00000 0.00000 -0.00029 -0.00029 -1.04775 D23 3.14133 0.00000 0.00000 -0.00028 -0.00027 3.14106 D24 1.04694 0.00000 0.00000 -0.00026 -0.00026 1.04668 D25 1.04695 0.00000 0.00000 -0.00027 -0.00027 1.04668 D26 -1.04744 0.00000 0.00000 -0.00026 -0.00026 -1.04770 D27 3.14135 0.00000 0.00000 -0.00024 -0.00024 3.14111 D28 -1.04739 0.00000 0.00000 -0.00028 -0.00028 -1.04767 D29 1.04695 0.00000 0.00001 -0.00025 -0.00024 1.04671 D30 3.14136 0.00000 0.00000 -0.00030 -0.00029 3.14107 D31 1.04701 0.00000 0.00000 -0.00029 -0.00029 1.04672 D32 3.14135 0.00000 0.00001 -0.00025 -0.00025 3.14110 D33 -1.04742 0.00000 0.00000 -0.00030 -0.00030 -1.04772 D34 3.14141 0.00000 0.00000 -0.00027 -0.00027 3.14113 D35 -1.04744 0.00000 0.00001 -0.00024 -0.00024 -1.04768 D36 1.04698 0.00000 0.00000 -0.00029 -0.00029 1.04669 Item Value Threshold Converged? Maximum Force 0.001666 0.000450 NO RMS Force 0.000900 0.000300 NO Maximum Displacement 0.020883 0.001800 NO RMS Displacement 0.008064 0.001200 NO Predicted change in Energy=-1.631881D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.239403 0.758431 1.233762 2 1 0 0.850992 0.752482 1.223574 3 1 0 -0.608435 1.784499 1.223654 4 1 0 -0.608519 0.236379 2.117118 5 6 0 -2.253880 0.046503 -0.000007 6 1 0 -2.606145 1.078497 -0.000230 7 1 0 -2.606197 -0.469667 -0.893625 8 1 0 -2.606237 -0.469280 0.893818 9 6 0 -0.239470 -1.378053 -0.000261 10 1 0 -0.608987 -1.882157 -0.893810 11 1 0 0.850929 -1.366329 -0.000797 12 1 0 -0.608128 -1.882214 0.893616 13 6 0 -0.239354 0.758881 -1.233479 14 1 0 -0.608776 1.784810 -1.223301 15 1 0 0.851040 0.753371 -1.222982 16 1 0 -0.607998 0.236874 -2.117060 17 7 0 -0.743008 0.046444 0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090459 0.000000 3 H 1.090459 1.787452 0.000000 4 H 1.090460 1.787444 1.787444 0.000000 5 C 2.467214 3.411127 2.688023 2.688027 0.000000 6 H 2.688242 3.681817 2.446871 3.030320 1.090460 7 H 3.411117 4.234187 3.681737 3.681548 1.090464 8 H 2.687888 3.681559 3.029773 2.446487 1.090464 9 C 2.467261 2.688132 3.411134 2.688099 2.467226 10 H 3.411138 3.681871 4.234149 3.681560 2.687803 11 H 2.688414 2.447130 3.681948 3.030549 3.411149 12 H 2.687874 3.029773 3.681536 2.446506 2.688310 13 C 2.467241 2.688123 2.688050 3.411128 2.467236 14 H 2.688317 3.030482 2.446954 3.681853 2.687848 15 H 2.687877 2.446556 3.029739 3.681557 3.411138 16 H 3.411143 3.681622 3.681781 4.234179 2.688324 17 N 1.510856 2.129890 2.129847 2.129861 1.510873 6 7 8 9 10 6 H 0.000000 7 H 1.787448 0.000000 8 H 1.787438 1.787443 0.000000 9 C 3.411127 2.687873 2.688277 0.000000 10 H 3.681386 2.446216 3.029991 1.090456 0.000000 11 H 4.234210 3.681421 3.681987 1.090462 1.787430 12 H 3.681962 3.030148 2.447208 1.090459 1.787426 13 C 2.687891 2.688266 3.411145 2.467248 2.688324 14 H 2.446276 3.030024 3.681435 3.411145 3.681740 15 H 3.681435 3.681954 4.234204 2.688350 3.030848 16 H 3.030164 2.447201 3.681983 2.687869 2.446760 17 N 2.129886 2.129890 2.129903 1.510874 2.129878 11 12 13 14 15 11 H 0.000000 12 H 1.787444 0.000000 13 C 2.687888 3.411145 0.000000 14 H 3.681702 4.234194 1.090462 0.000000 15 H 2.446807 3.681775 1.090459 1.787436 0.000000 16 H 3.029405 3.681671 1.090461 1.787432 1.787439 17 N 2.129921 2.129893 1.510871 2.129888 2.129893 16 17 16 H 0.000000 17 N 2.129901 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 -0.937129 -0.645071 0.994183 2 1 0 -0.839092 -0.135013 1.953001 3 1 0 -1.959121 -0.554824 0.624738 4 1 0 -0.668737 -1.696652 1.100230 5 6 0 -0.124606 -0.696698 -1.334827 6 1 0 -1.153272 -0.605695 -1.685066 7 1 0 0.555645 -0.223840 -2.043892 8 1 0 0.136642 -1.747940 -1.209322 9 6 0 1.421460 -0.117144 0.498477 10 1 0 2.088590 0.350686 -0.226208 11 1 0 1.500118 0.389023 1.461138 12 1 0 1.670095 -1.173094 0.609166 13 6 0 -0.359725 1.458912 -0.157832 14 1 0 -1.386366 1.531646 -0.518144 15 1 0 -0.266958 1.951438 0.810626 16 1 0 0.322484 1.914250 -0.876416 17 7 0 -0.000004 0.000004 0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6102158 4.6101922 4.6101196 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 212.9401266807 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= 6.03D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zz1617\Desktop\3rd year lab\Zihang_N(CH3)4_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.806277 0.121080 -0.200521 -0.543183 Ang= 72.53 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) = -214.181266856 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0103 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 -0.000227580 -0.000319770 -0.000560086 2 1 -0.000214739 0.000027334 0.000046981 3 1 0.000099994 -0.000191118 0.000051693 4 1 0.000099093 0.000140926 -0.000140635 5 6 0.000685896 -0.000001144 -0.000002855 6 1 0.000015147 -0.000223433 0.000004903 7 1 0.000017953 0.000117537 0.000192493 8 1 0.000024812 0.000106168 -0.000195478 9 6 -0.000232766 0.000652561 -0.000000464 10 1 0.000101106 0.000053490 0.000189163 11 1 -0.000214356 -0.000054430 0.000005951 12 1 0.000101464 0.000054912 -0.000191090 13 6 -0.000224331 -0.000321945 0.000555515 14 1 0.000100916 -0.000191355 -0.000046277 15 1 -0.000217626 0.000026109 -0.000048776 16 1 0.000096042 0.000138852 0.000144187 17 7 -0.000011025 -0.000014696 -0.000005226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000685896 RMS 0.000220367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000747645 RMS 0.000185947 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= -1.59D-04 DEPred=-1.63D-04 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 4.15D-02 DXNew= 8.4853D-01 1.2447D-01 Trust test= 9.74D-01 RLast= 4.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04733 Eigenvalues --- 0.04734 0.04734 0.05830 0.05830 0.05830 Eigenvalues --- 0.05830 0.05830 0.05830 0.05831 0.05831 Eigenvalues --- 0.14384 0.14384 0.15091 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.28519 Eigenvalues --- 0.28519 0.28519 0.34512 0.37206 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37232 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.12679347D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99059 0.00941 Iteration 1 RMS(Cart)= 0.00102505 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R2 2.06067 -0.00021 -0.00001 -0.00049 -0.00051 2.06016 R3 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R4 2.85510 -0.00073 -0.00004 -0.00243 -0.00246 2.85264 R5 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R6 2.06068 -0.00022 -0.00001 -0.00051 -0.00052 2.06016 R7 2.06068 -0.00022 -0.00001 -0.00051 -0.00052 2.06016 R8 2.85514 -0.00074 -0.00004 -0.00246 -0.00249 2.85264 R9 2.06066 -0.00021 -0.00001 -0.00050 -0.00051 2.06016 R10 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06017 R11 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R12 2.85514 -0.00075 -0.00004 -0.00247 -0.00250 2.85264 R13 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06017 R14 2.06067 -0.00022 -0.00001 -0.00051 -0.00052 2.06015 R15 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R16 2.85513 -0.00074 -0.00004 -0.00244 -0.00248 2.85265 A1 1.92138 -0.00006 0.00008 -0.00072 -0.00065 1.92073 A2 1.92136 -0.00006 0.00008 -0.00071 -0.00064 1.92073 A3 1.89980 0.00005 -0.00008 0.00069 0.00061 1.90042 A4 1.92137 -0.00006 0.00008 -0.00072 -0.00064 1.92072 A5 1.89974 0.00006 -0.00008 0.00076 0.00068 1.90042 A6 1.89976 0.00006 -0.00008 0.00076 0.00068 1.90044 A7 1.92136 -0.00006 0.00008 -0.00072 -0.00064 1.92073 A8 1.92135 -0.00005 0.00008 -0.00070 -0.00063 1.92072 A9 1.89978 0.00006 -0.00008 0.00077 0.00069 1.90047 A10 1.92135 -0.00005 0.00008 -0.00071 -0.00063 1.92072 A11 1.89978 0.00006 -0.00008 0.00075 0.00067 1.90045 A12 1.89980 0.00005 -0.00008 0.00066 0.00058 1.90038 A13 1.92134 -0.00005 0.00008 -0.00069 -0.00062 1.92073 A14 1.92134 -0.00005 0.00008 -0.00068 -0.00061 1.92073 A15 1.89977 0.00006 -0.00008 0.00077 0.00069 1.90046 A16 1.92136 -0.00006 0.00008 -0.00075 -0.00068 1.92068 A17 1.89982 0.00005 -0.00008 0.00069 0.00061 1.90044 A18 1.89979 0.00006 -0.00008 0.00072 0.00064 1.90043 A19 1.92135 -0.00006 0.00008 -0.00071 -0.00063 1.92072 A20 1.92134 -0.00005 0.00008 -0.00069 -0.00061 1.92073 A21 1.89978 0.00006 -0.00008 0.00073 0.00065 1.90044 A22 1.92136 -0.00005 0.00008 -0.00071 -0.00063 1.92073 A23 1.89979 0.00005 -0.00008 0.00071 0.00063 1.90042 A24 1.89980 0.00005 -0.00008 0.00071 0.00064 1.90044 A25 1.91061 0.00000 0.00000 0.00002 0.00002 1.91064 A26 1.91067 0.00000 0.00000 -0.00004 -0.00004 1.91062 A27 1.91065 0.00000 0.00000 -0.00004 -0.00004 1.91061 A28 1.91061 0.00000 0.00000 0.00002 0.00002 1.91063 A29 1.91062 0.00000 0.00000 0.00004 0.00004 1.91067 A30 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 D1 3.14158 0.00000 0.00000 -0.00017 -0.00017 3.14140 D2 1.04720 0.00000 0.00000 -0.00018 -0.00019 1.04701 D3 -1.04723 0.00000 0.00000 -0.00013 -0.00013 -1.04736 D4 -1.04720 0.00000 0.00000 -0.00019 -0.00019 -1.04739 D5 -3.14157 0.00000 0.00000 -0.00020 -0.00021 3.14141 D6 1.04718 0.00000 0.00000 -0.00015 -0.00015 1.04704 D7 1.04717 0.00000 0.00000 -0.00016 -0.00017 1.04701 D8 -1.04720 0.00000 0.00000 -0.00018 -0.00018 -1.04738 D9 3.14155 0.00000 0.00000 -0.00012 -0.00012 3.14143 D10 1.04759 0.00000 -0.00002 -0.00137 -0.00139 1.04620 D11 -3.14119 -0.00001 -0.00002 -0.00139 -0.00141 3.14059 D12 -1.04681 0.00000 -0.00002 -0.00137 -0.00138 -1.04819 D13 -3.14120 0.00000 -0.00002 -0.00134 -0.00136 3.14063 D14 -1.04679 0.00000 -0.00002 -0.00136 -0.00138 -1.04817 D15 1.04759 0.00000 -0.00002 -0.00134 -0.00135 1.04624 D16 -1.04680 0.00000 -0.00002 -0.00136 -0.00138 -1.04818 D17 1.04761 0.00000 -0.00002 -0.00139 -0.00141 1.04620 D18 -3.14120 0.00000 -0.00002 -0.00136 -0.00138 3.14061 D19 3.14104 0.00000 0.00000 0.00060 0.00060 -3.14154 D20 1.04667 0.00000 0.00000 0.00058 0.00059 1.04725 D21 -1.04771 0.00000 0.00000 0.00052 0.00053 -1.04718 D22 -1.04775 0.00001 0.00000 0.00062 0.00062 -1.04713 D23 3.14106 0.00000 0.00000 0.00061 0.00061 -3.14152 D24 1.04668 0.00000 0.00000 0.00055 0.00055 1.04723 D25 1.04668 0.00000 0.00000 0.00055 0.00055 1.04722 D26 -1.04770 0.00000 0.00000 0.00053 0.00053 -1.04717 D27 3.14111 0.00000 0.00000 0.00047 0.00047 3.14158 D28 -1.04767 0.00000 0.00000 0.00066 0.00066 -1.04701 D29 1.04671 0.00000 0.00000 0.00069 0.00069 1.04740 D30 3.14107 0.00000 0.00000 0.00074 0.00074 -3.14137 D31 1.04672 0.00000 0.00000 0.00065 0.00065 1.04738 D32 3.14110 0.00000 0.00000 0.00068 0.00069 -3.14140 D33 -1.04772 0.00000 0.00000 0.00073 0.00073 -1.04699 D34 3.14113 0.00000 0.00000 0.00064 0.00064 -3.14141 D35 -1.04768 0.00000 0.00000 0.00067 0.00067 -1.04701 D36 1.04669 0.00000 0.00000 0.00071 0.00072 1.04740 Item Value Threshold Converged? Maximum Force 0.000748 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.002519 0.001800 NO RMS Displacement 0.001025 0.001200 YES Predicted change in Energy=-4.809771D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.239852 0.757984 1.232568 2 1 0 0.850280 0.752257 1.222999 3 1 0 -0.608327 1.783972 1.222898 4 1 0 -0.608607 0.236739 2.116219 5 6 0 -2.252605 0.046423 0.000009 6 1 0 -2.605549 1.077898 0.001103 7 1 0 -2.605518 -0.468412 -0.893809 8 1 0 -2.605425 -0.470272 0.892790 9 6 0 -0.239852 -1.376769 -0.000090 10 1 0 -0.608420 -1.881360 -0.893430 11 1 0 0.850284 -1.365639 -0.000028 12 1 0 -0.608479 -1.881450 0.893176 13 6 0 -0.239843 0.758133 -1.232509 14 1 0 -0.608287 1.784132 -1.222715 15 1 0 0.850285 0.752390 -1.222948 16 1 0 -0.608611 0.237000 -2.116220 17 7 0 -0.743051 0.046443 -0.000013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090190 0.000000 3 H 1.090192 1.786608 0.000000 4 H 1.090191 1.786604 1.786604 0.000000 5 C 2.465095 3.409077 2.686668 2.686502 0.000000 6 H 2.686144 3.679922 2.445449 3.028042 1.090190 7 H 3.409091 4.232428 3.680007 3.680375 1.090190 8 H 2.687005 3.680423 3.029684 2.446206 1.090189 9 C 2.465079 2.686464 3.409069 2.686662 2.465086 10 H 3.409083 3.680084 4.232434 3.680263 2.686619 11 H 2.686534 2.445665 3.680101 3.028941 3.409082 12 H 2.686575 3.028725 3.680222 2.445927 2.686558 13 C 2.465076 2.686619 2.686474 3.409079 2.465125 14 H 2.686473 3.028812 2.445613 3.680069 2.686721 15 H 2.686632 2.445947 3.028840 3.680259 3.409097 16 H 3.409074 3.680250 3.680059 4.232440 2.686533 17 N 1.509554 2.128999 2.129006 2.129020 1.509554 6 7 8 9 10 6 H 0.000000 7 H 1.786602 0.000000 8 H 1.786599 1.786600 0.000000 9 C 3.409093 2.687047 2.686057 0.000000 10 H 3.680479 2.446389 3.028164 1.090189 0.000000 11 H 4.232454 3.680548 3.679773 1.090193 1.786604 12 H 3.679922 3.029547 2.445243 1.090190 1.786606 13 C 2.687120 2.686177 3.409083 2.465089 2.686586 14 H 2.446540 3.028377 3.680524 3.409084 3.680253 15 H 3.680632 3.679846 4.232397 2.686466 3.028703 16 H 3.029510 2.445308 3.679897 2.686678 2.445948 17 N 2.129038 2.129021 2.128973 1.509550 2.129024 11 12 13 14 15 11 H 0.000000 12 H 1.786579 0.000000 13 C 2.686596 3.409081 0.000000 14 H 3.680143 4.232433 1.090193 0.000000 15 H 2.445728 3.680094 1.090186 1.786596 0.000000 16 H 3.029043 3.680258 1.090191 1.786609 1.786601 17 N 2.129012 2.129006 1.509559 2.129021 2.129003 16 17 16 H 0.000000 17 N 2.129019 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 -0.331400 -0.417325 1.412351 2 1 0 -1.252130 0.078756 1.720042 3 1 0 -0.462869 -1.499233 1.438994 4 1 0 0.488370 -0.124170 2.068517 5 6 0 1.274115 -0.679761 -0.439713 6 1 0 1.130664 -1.759650 -0.397594 7 1 0 1.503830 -0.372764 -1.460251 8 1 0 2.081435 -0.383557 0.230369 9 6 0 0.184717 1.497296 -0.052048 10 1 0 0.423413 1.788093 -1.075264 11 1 0 -0.740124 1.978261 0.267111 12 1 0 1.000391 1.775652 0.615565 13 6 0 -1.127437 -0.400214 -0.920594 14 1 0 -1.252651 -1.482254 -0.875521 15 1 0 -2.041979 0.095746 -0.594803 16 1 0 -0.878378 -0.094804 -1.937064 17 7 0 0.000008 -0.000007 -0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168503 4.6167715 4.6167542 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 213.0767950964 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= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zz1617\Desktop\3rd year lab\Zihang_N(CH3)4_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.699671 0.381139 0.087921 -0.597882 Ang= 91.20 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) = -214.181272704 A.U. after 6 cycles NFock= 6 Conv=0.73D-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 -0.000025860 -0.000031937 -0.000054393 2 1 -0.000016899 0.000005693 0.000007365 3 1 0.000008608 -0.000017931 0.000007298 4 1 0.000010502 0.000011779 -0.000011937 5 6 0.000067355 -0.000002412 0.000003104 6 1 0.000001859 -0.000018140 -0.000007175 7 1 -0.000000975 0.000006080 0.000019288 8 1 -0.000002962 0.000013520 -0.000015635 9 6 -0.000016563 0.000059142 0.000001589 10 1 0.000007774 0.000002578 0.000017531 11 1 -0.000021116 -0.000006031 -0.000004682 12 1 0.000004533 0.000004965 -0.000017545 13 6 -0.000029519 -0.000030213 0.000055013 14 1 0.000008964 -0.000023021 -0.000008026 15 1 -0.000019289 0.000005491 -0.000003528 16 1 0.000012790 0.000014179 0.000013814 17 7 0.000010799 0.000006259 -0.000002084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067355 RMS 0.000021358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071604 RMS 0.000017112 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= -5.85D-06 DEPred=-4.81D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 7.89D-03 DXNew= 8.4853D-01 2.3671D-02 Trust test= 1.22D+00 RLast= 7.89D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00233 0.04733 Eigenvalues --- 0.04734 0.04735 0.05823 0.05823 0.05824 Eigenvalues --- 0.05824 0.05824 0.05824 0.05824 0.05825 Eigenvalues --- 0.14383 0.14384 0.14525 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16007 0.28518 Eigenvalues --- 0.28519 0.28519 0.33039 0.36877 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37240 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.95511896D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09509 -0.09366 -0.00143 Iteration 1 RMS(Cart)= 0.00065134 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R2 2.06016 -0.00002 -0.00005 -0.00001 -0.00006 2.06011 R3 2.06016 -0.00002 -0.00005 -0.00001 -0.00005 2.06011 R4 2.85264 -0.00007 -0.00023 -0.00004 -0.00027 2.85238 R5 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R6 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R7 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R8 2.85264 -0.00007 -0.00023 -0.00004 -0.00027 2.85238 R9 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R10 2.06017 -0.00002 -0.00005 -0.00001 -0.00006 2.06011 R11 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R12 2.85264 -0.00007 -0.00023 -0.00004 -0.00027 2.85237 R13 2.06017 -0.00002 -0.00005 -0.00002 -0.00007 2.06010 R14 2.06015 -0.00002 -0.00005 -0.00001 -0.00005 2.06010 R15 2.06016 -0.00002 -0.00005 -0.00002 -0.00006 2.06010 R16 2.85265 -0.00007 -0.00023 -0.00006 -0.00029 2.85236 A1 1.92073 -0.00001 -0.00007 -0.00001 -0.00008 1.92065 A2 1.92073 -0.00001 -0.00007 -0.00002 -0.00009 1.92063 A3 1.90042 0.00001 0.00007 0.00004 0.00011 1.90052 A4 1.92072 -0.00001 -0.00007 -0.00001 -0.00008 1.92064 A5 1.90042 0.00001 0.00008 0.00002 0.00010 1.90052 A6 1.90044 0.00000 0.00008 -0.00002 0.00006 1.90050 A7 1.92073 -0.00001 -0.00007 -0.00002 -0.00010 1.92063 A8 1.92072 -0.00001 -0.00007 0.00000 -0.00007 1.92065 A9 1.90047 0.00000 0.00008 -0.00003 0.00004 1.90051 A10 1.92072 -0.00001 -0.00007 -0.00001 -0.00008 1.92064 A11 1.90045 0.00001 0.00008 0.00001 0.00009 1.90053 A12 1.90038 0.00001 0.00007 0.00006 0.00012 1.90050 A13 1.92073 -0.00001 -0.00007 -0.00002 -0.00009 1.92064 A14 1.92073 -0.00001 -0.00007 -0.00003 -0.00010 1.92064 A15 1.90046 0.00001 0.00008 -0.00002 0.00006 1.90052 A16 1.92068 0.00000 -0.00008 0.00005 -0.00002 1.92066 A17 1.90044 0.00001 0.00007 0.00003 0.00010 1.90053 A18 1.90043 0.00000 0.00007 -0.00002 0.00005 1.90049 A19 1.92072 -0.00001 -0.00007 -0.00001 -0.00008 1.92064 A20 1.92073 -0.00001 -0.00007 -0.00002 -0.00009 1.92064 A21 1.90044 0.00001 0.00007 0.00001 0.00008 1.90052 A22 1.92073 -0.00001 -0.00007 0.00000 -0.00007 1.92065 A23 1.90042 0.00001 0.00007 0.00000 0.00007 1.90049 A24 1.90044 0.00001 0.00007 0.00002 0.00009 1.90053 A25 1.91064 0.00000 0.00000 -0.00002 -0.00002 1.91062 A26 1.91062 0.00000 0.00000 0.00003 0.00002 1.91065 A27 1.91061 0.00000 0.00000 0.00004 0.00003 1.91065 A28 1.91063 0.00000 0.00000 -0.00003 -0.00002 1.91061 A29 1.91067 0.00000 0.00000 -0.00004 -0.00003 1.91064 A30 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 D1 3.14140 0.00000 -0.00002 0.00052 0.00051 -3.14128 D2 1.04701 0.00000 -0.00002 0.00055 0.00053 1.04755 D3 -1.04736 0.00000 -0.00001 0.00049 0.00048 -1.04688 D4 -1.04739 0.00000 -0.00002 0.00055 0.00053 -1.04686 D5 3.14141 0.00000 -0.00002 0.00057 0.00055 -3.14122 D6 1.04704 0.00000 -0.00001 0.00052 0.00050 1.04754 D7 1.04701 0.00000 -0.00002 0.00054 0.00052 1.04753 D8 -1.04738 0.00000 -0.00002 0.00056 0.00055 -1.04684 D9 3.14143 0.00000 -0.00001 0.00051 0.00049 -3.14126 D10 1.04620 0.00000 -0.00013 0.00165 0.00152 1.04772 D11 3.14059 0.00000 -0.00013 0.00166 0.00153 -3.14107 D12 -1.04819 0.00000 -0.00013 0.00164 0.00151 -1.04668 D13 3.14063 0.00000 -0.00013 0.00161 0.00148 -3.14107 D14 -1.04817 0.00000 -0.00013 0.00162 0.00149 -1.04668 D15 1.04624 0.00000 -0.00013 0.00159 0.00147 1.04771 D16 -1.04818 0.00000 -0.00013 0.00163 0.00150 -1.04668 D17 1.04620 0.00000 -0.00013 0.00164 0.00151 1.04771 D18 3.14061 0.00000 -0.00013 0.00162 0.00149 -3.14108 D19 -3.14154 0.00000 0.00006 -0.00038 -0.00032 3.14133 D20 1.04725 0.00000 0.00006 -0.00036 -0.00030 1.04695 D21 -1.04718 0.00000 0.00005 -0.00030 -0.00025 -1.04744 D22 -1.04713 0.00000 0.00006 -0.00039 -0.00033 -1.04746 D23 -3.14152 0.00000 0.00006 -0.00037 -0.00031 3.14135 D24 1.04723 0.00000 0.00005 -0.00032 -0.00027 1.04697 D25 1.04722 0.00000 0.00005 -0.00032 -0.00027 1.04695 D26 -1.04717 0.00000 0.00005 -0.00030 -0.00025 -1.04742 D27 3.14158 0.00000 0.00004 -0.00025 -0.00020 3.14138 D28 -1.04701 0.00000 0.00006 -0.00085 -0.00079 -1.04780 D29 1.04740 0.00000 0.00007 -0.00087 -0.00081 1.04659 D30 -3.14137 0.00000 0.00007 -0.00092 -0.00085 3.14096 D31 1.04738 0.00000 0.00006 -0.00086 -0.00080 1.04658 D32 -3.14140 0.00000 0.00006 -0.00088 -0.00082 3.14097 D33 -1.04699 0.00000 0.00007 -0.00093 -0.00086 -1.04785 D34 -3.14141 0.00000 0.00006 -0.00085 -0.00079 3.14098 D35 -1.04701 0.00000 0.00006 -0.00087 -0.00081 -1.04781 D36 1.04740 0.00000 0.00007 -0.00091 -0.00085 1.04656 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002747 0.001800 NO RMS Displacement 0.000651 0.001200 YES Predicted change in Energy=-8.191074D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.239849 0.757733 1.232561 2 1 0 0.850260 0.752448 1.222858 3 1 0 -0.608644 1.783578 1.223375 4 1 0 -0.608182 0.236146 2.116153 5 6 0 -2.252430 0.046537 -0.000002 6 1 0 -2.605336 1.077999 -0.000350 7 1 0 -2.605450 -0.469455 -0.893076 8 1 0 -2.605417 -0.468867 0.893427 9 6 0 -0.240005 -1.376681 -0.000265 10 1 0 -0.608825 -1.881251 -0.893481 11 1 0 0.850102 -1.365764 -0.000513 12 1 0 -0.608443 -1.881406 0.893020 13 6 0 -0.239839 0.758174 -1.232305 14 1 0 -0.608850 1.783933 -1.222883 15 1 0 0.850261 0.753134 -1.222410 16 1 0 -0.607913 0.236765 -2.116102 17 7 0 -0.743017 0.046446 -0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090165 0.000000 3 H 1.090162 1.786513 0.000000 4 H 1.090164 1.786504 1.786504 0.000000 5 C 2.464851 3.408868 2.686260 2.686562 0.000000 6 H 2.686665 3.680131 2.445838 3.029344 1.090164 7 H 3.408869 4.232275 3.680049 3.680002 1.090162 8 H 2.686162 3.679923 3.028114 2.445618 1.090163 9 C 2.464869 2.686614 3.408874 2.686260 2.464834 10 H 3.408875 3.680243 4.232263 3.679846 2.686282 11 H 2.686578 2.446111 3.680244 3.028694 3.408857 12 H 2.686299 3.028827 3.679843 2.445421 2.686475 13 C 2.464866 2.686294 2.686602 3.408865 2.464857 14 H 2.686718 3.028963 2.446258 3.680327 2.686139 15 H 2.686120 2.445268 3.028544 3.679720 3.408850 16 H 3.408874 3.679790 3.680318 4.232255 2.686728 17 N 1.509413 2.128936 2.128930 2.128919 1.509413 6 7 8 9 10 6 H 0.000000 7 H 1.786498 0.000000 8 H 1.786514 1.786503 0.000000 9 C 3.408848 2.686169 2.686631 0.000000 10 H 3.679796 2.445338 3.028901 1.090162 0.000000 11 H 4.232261 3.679794 3.680239 1.090162 1.786501 12 H 3.680187 3.028496 2.446052 1.090162 1.786501 13 C 2.686183 2.686682 3.408859 2.464858 2.686543 14 H 2.445177 3.028687 3.679695 3.408860 3.679957 15 H 3.679690 3.680370 4.232229 2.686714 3.029375 16 H 3.028825 2.446363 3.680380 2.686137 2.445567 17 N 2.128928 2.128940 2.128920 1.509408 2.128925 11 12 13 14 15 11 H 0.000000 12 H 1.786517 0.000000 13 C 2.686335 3.408850 0.000000 14 H 3.680125 4.232229 1.090156 0.000000 15 H 2.445968 3.680172 1.090157 1.786492 0.000000 16 H 3.028139 3.679874 1.090157 1.786497 1.786504 17 N 2.128936 2.128902 1.509405 2.128918 2.128900 16 17 16 H 0.000000 17 N 2.128929 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 -1.338858 -0.588917 0.372792 2 1 0 -1.667067 -0.150722 1.315514 3 1 0 -2.056648 -0.360645 -0.415321 4 1 0 -1.232101 -1.668560 0.479710 5 6 0 0.466912 -0.597958 -1.304886 6 1 0 -0.264698 -0.368859 -2.079946 7 1 0 1.433925 -0.166884 -1.564719 8 1 0 0.559067 -1.677630 -1.185429 9 6 0 1.004790 -0.309077 1.083134 10 1 0 1.967448 0.119938 0.804408 11 1 0 0.658744 0.126911 2.020481 12 1 0 1.093089 -1.390934 1.184338 13 6 0 -0.132841 1.495953 -0.151042 14 1 0 -0.859601 1.708370 -0.935350 15 1 0 -0.470839 1.917657 0.795723 16 1 0 0.838706 1.911281 -0.419450 17 7 0 -0.000006 0.000010 0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175349 4.6175238 4.6174672 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 213.0915795349 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: "\\icnas3.cc.ic.ac.uk\zz1617\Desktop\3rd year lab\Zihang_N(CH3)4_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.653231 -0.547180 0.076941 0.517652 Ang= -98.43 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) = -214.181273502 A.U. after 6 cycles NFock= 6 Conv=0.42D-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 0.000009720 0.000004870 0.000008527 2 1 -0.000003011 -0.000002411 -0.000004134 3 1 0.000001011 0.000003234 -0.000003345 4 1 0.000000232 0.000001659 0.000001590 5 6 -0.000009596 -0.000000516 0.000000830 6 1 0.000004129 0.000000069 0.000006942 7 1 0.000007639 0.000002217 -0.000003926 8 1 -0.000001878 -0.000000796 0.000000519 9 6 0.000004452 -0.000004278 0.000007322 10 1 -0.000000331 0.000002729 0.000000644 11 1 0.000000569 0.000000779 0.000003175 12 1 0.000002900 -0.000002453 -0.000001291 13 6 0.000003987 0.000003809 -0.000001017 14 1 -0.000000013 0.000006956 0.000000971 15 1 0.000007694 -0.000002244 -0.000004629 16 1 -0.000007073 -0.000004089 -0.000004040 17 7 -0.000020430 -0.000009532 -0.000008138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020430 RMS 0.000005319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012189 RMS 0.000003728 Search for a local minimum. Step number 5 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 5 DE= -7.98D-07 DEPred=-8.19D-08 R= 9.74D+00 Trust test= 9.74D+00 RLast= 5.47D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00230 0.00342 0.04730 Eigenvalues --- 0.04734 0.04782 0.05804 0.05823 0.05823 Eigenvalues --- 0.05823 0.05823 0.05823 0.05823 0.05843 Eigenvalues --- 0.13412 0.14385 0.14491 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16437 0.28491 Eigenvalues --- 0.28519 0.28543 0.31286 0.36635 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37236 0.37473 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.03098848D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.55959 0.48091 -0.04026 -0.00024 Iteration 1 RMS(Cart)= 0.00029821 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R2 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85238 0.00001 0.00002 0.00001 0.00002 2.85240 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85238 0.00000 0.00002 -0.00001 0.00001 2.85238 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06011 0.00000 0.00001 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85237 0.00001 0.00002 0.00000 0.00002 2.85239 R13 2.06010 0.00001 0.00001 0.00000 0.00001 2.06011 R14 2.06010 0.00001 0.00000 0.00001 0.00001 2.06011 R15 2.06010 0.00001 0.00001 0.00000 0.00001 2.06011 R16 2.85236 0.00001 0.00003 0.00000 0.00003 2.85239 A1 1.92065 0.00000 0.00001 0.00000 0.00000 1.92066 A2 1.92063 0.00000 0.00001 0.00000 0.00001 1.92064 A3 1.90052 -0.00001 -0.00002 -0.00001 -0.00003 1.90049 A4 1.92064 0.00000 0.00001 0.00000 0.00001 1.92065 A5 1.90052 0.00000 -0.00001 0.00000 -0.00001 1.90051 A6 1.90050 0.00000 0.00000 0.00001 0.00002 1.90052 A7 1.92063 0.00001 0.00001 0.00001 0.00002 1.92065 A8 1.92065 0.00000 0.00000 0.00000 0.00000 1.92066 A9 1.90051 0.00000 0.00001 -0.00003 -0.00002 1.90049 A10 1.92064 0.00000 0.00001 0.00001 0.00002 1.92066 A11 1.90053 -0.00001 -0.00001 -0.00004 -0.00005 1.90049 A12 1.90050 0.00001 -0.00003 0.00005 0.00002 1.90052 A13 1.92064 0.00000 0.00001 0.00000 0.00001 1.92065 A14 1.92064 0.00000 0.00002 -0.00001 0.00001 1.92064 A15 1.90052 0.00000 0.00000 -0.00002 -0.00002 1.90050 A16 1.92066 0.00000 -0.00002 0.00001 -0.00001 1.92065 A17 1.90053 0.00000 -0.00002 0.00000 -0.00001 1.90052 A18 1.90049 0.00001 0.00000 0.00002 0.00002 1.90051 A19 1.92064 0.00000 0.00001 0.00000 0.00000 1.92064 A20 1.92064 0.00000 0.00001 -0.00001 0.00000 1.92065 A21 1.90052 0.00000 -0.00001 0.00000 0.00000 1.90051 A22 1.92065 0.00000 0.00000 0.00000 0.00000 1.92066 A23 1.90049 0.00000 0.00000 0.00002 0.00002 1.90051 A24 1.90053 -0.00001 -0.00001 -0.00001 -0.00002 1.90051 A25 1.91062 0.00000 0.00001 0.00001 0.00002 1.91064 A26 1.91065 0.00000 -0.00001 0.00000 -0.00002 1.91063 A27 1.91065 0.00000 -0.00002 -0.00001 -0.00002 1.91062 A28 1.91061 0.00000 0.00001 0.00002 0.00003 1.91064 A29 1.91064 0.00000 0.00002 -0.00002 -0.00001 1.91063 A30 1.91064 0.00000 -0.00001 0.00000 0.00000 1.91064 D1 -3.14128 0.00000 -0.00023 0.00005 -0.00018 -3.14146 D2 1.04755 0.00000 -0.00024 0.00002 -0.00022 1.04733 D3 -1.04688 0.00000 -0.00022 0.00003 -0.00019 -1.04707 D4 -1.04686 0.00000 -0.00024 0.00004 -0.00020 -1.04706 D5 -3.14122 0.00000 -0.00025 0.00001 -0.00024 -3.14147 D6 1.04754 0.00000 -0.00023 0.00002 -0.00021 1.04733 D7 1.04753 0.00000 -0.00024 0.00005 -0.00019 1.04734 D8 -1.04684 0.00000 -0.00025 0.00002 -0.00022 -1.04706 D9 -3.14126 0.00000 -0.00022 0.00003 -0.00020 -3.14145 D10 1.04772 0.00000 -0.00073 0.00010 -0.00063 1.04710 D11 -3.14107 0.00000 -0.00073 0.00011 -0.00062 3.14150 D12 -1.04668 0.00000 -0.00072 0.00011 -0.00061 -1.04729 D13 -3.14107 0.00000 -0.00071 0.00007 -0.00064 3.14147 D14 -1.04668 0.00000 -0.00071 0.00008 -0.00063 -1.04731 D15 1.04771 0.00000 -0.00070 0.00008 -0.00062 1.04709 D16 -1.04668 0.00000 -0.00072 0.00009 -0.00063 -1.04730 D17 1.04771 0.00000 -0.00072 0.00011 -0.00062 1.04709 D18 -3.14108 0.00000 -0.00071 0.00011 -0.00061 3.14150 D19 3.14133 0.00000 0.00016 0.00006 0.00022 3.14155 D20 1.04695 0.00000 0.00016 0.00003 0.00019 1.04714 D21 -1.04744 0.00000 0.00013 0.00005 0.00018 -1.04726 D22 -1.04746 0.00000 0.00017 0.00004 0.00021 -1.04724 D23 3.14135 0.00000 0.00016 0.00002 0.00018 3.14153 D24 1.04697 0.00000 0.00014 0.00003 0.00017 1.04714 D25 1.04695 0.00000 0.00014 0.00007 0.00021 1.04716 D26 -1.04742 0.00000 0.00013 0.00004 0.00017 -1.04724 D27 3.14138 0.00000 0.00011 0.00006 0.00017 3.14155 D28 -1.04780 0.00000 0.00037 0.00009 0.00047 -1.04733 D29 1.04659 0.00000 0.00038 0.00009 0.00047 1.04707 D30 3.14096 0.00000 0.00040 0.00010 0.00050 3.14147 D31 1.04658 0.00000 0.00038 0.00010 0.00048 1.04706 D32 3.14097 0.00000 0.00039 0.00010 0.00049 3.14146 D33 -1.04785 0.00000 0.00041 0.00011 0.00052 -1.04733 D34 3.14098 0.00000 0.00037 0.00010 0.00048 3.14146 D35 -1.04781 0.00000 0.00038 0.00010 0.00049 -1.04733 D36 1.04656 0.00000 0.00040 0.00011 0.00052 1.04707 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001078 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-1.684889D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5094 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0902 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5094 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0902 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5094 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0902 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0902 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5094 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0453 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0443 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8919 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0446 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8917 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8907 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0439 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0454 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.8914 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0445 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.8924 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.8909 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0444 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0444 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8916 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0459 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8925 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.8898 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0443 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0448 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8916 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0453 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.8901 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8923 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4706 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.472 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4719 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4697 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4714 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4717 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -179.9818 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 60.0199 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -59.9816 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -59.9807 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -179.9789 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 60.0196 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 60.0189 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -59.9794 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -179.9809 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 60.0301 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) 180.0298 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -59.9704 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 180.0297 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -59.9706 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 60.0292 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -59.9703 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 60.0294 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 180.0291 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 179.9847 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 59.986 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0136 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -60.0149 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) 179.9863 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9867 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 59.9861 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -60.0127 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.9877 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -60.0343 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 59.9654 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 179.964 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 59.9645 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 179.9642 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -60.0372 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 179.965 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -60.0352 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 59.9633 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.239849 0.757733 1.232561 2 1 0 0.850260 0.752448 1.222858 3 1 0 -0.608644 1.783578 1.223375 4 1 0 -0.608182 0.236146 2.116153 5 6 0 -2.252430 0.046537 -0.000002 6 1 0 -2.605336 1.077999 -0.000350 7 1 0 -2.605450 -0.469455 -0.893076 8 1 0 -2.605417 -0.468867 0.893427 9 6 0 -0.240005 -1.376681 -0.000265 10 1 0 -0.608825 -1.881251 -0.893481 11 1 0 0.850102 -1.365764 -0.000513 12 1 0 -0.608443 -1.881406 0.893020 13 6 0 -0.239839 0.758174 -1.232305 14 1 0 -0.608850 1.783933 -1.222883 15 1 0 0.850261 0.753134 -1.222410 16 1 0 -0.607913 0.236765 -2.116102 17 7 0 -0.743017 0.046446 -0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090165 0.000000 3 H 1.090162 1.786513 0.000000 4 H 1.090164 1.786504 1.786504 0.000000 5 C 2.464851 3.408868 2.686260 2.686562 0.000000 6 H 2.686665 3.680131 2.445838 3.029344 1.090164 7 H 3.408869 4.232275 3.680049 3.680002 1.090162 8 H 2.686162 3.679923 3.028114 2.445618 1.090163 9 C 2.464869 2.686614 3.408874 2.686260 2.464834 10 H 3.408875 3.680243 4.232263 3.679846 2.686282 11 H 2.686578 2.446111 3.680244 3.028694 3.408857 12 H 2.686299 3.028827 3.679843 2.445421 2.686475 13 C 2.464866 2.686294 2.686602 3.408865 2.464857 14 H 2.686718 3.028963 2.446258 3.680327 2.686139 15 H 2.686120 2.445268 3.028544 3.679720 3.408850 16 H 3.408874 3.679790 3.680318 4.232255 2.686728 17 N 1.509413 2.128936 2.128930 2.128919 1.509413 6 7 8 9 10 6 H 0.000000 7 H 1.786498 0.000000 8 H 1.786514 1.786503 0.000000 9 C 3.408848 2.686169 2.686631 0.000000 10 H 3.679796 2.445338 3.028901 1.090162 0.000000 11 H 4.232261 3.679794 3.680239 1.090162 1.786501 12 H 3.680187 3.028496 2.446052 1.090162 1.786501 13 C 2.686183 2.686682 3.408859 2.464858 2.686543 14 H 2.445177 3.028687 3.679695 3.408860 3.679957 15 H 3.679690 3.680370 4.232229 2.686714 3.029375 16 H 3.028825 2.446363 3.680380 2.686137 2.445567 17 N 2.128928 2.128940 2.128920 1.509408 2.128925 11 12 13 14 15 11 H 0.000000 12 H 1.786517 0.000000 13 C 2.686335 3.408850 0.000000 14 H 3.680125 4.232229 1.090156 0.000000 15 H 2.445968 3.680172 1.090157 1.786492 0.000000 16 H 3.028139 3.679874 1.090157 1.786497 1.786504 17 N 2.128936 2.128902 1.509405 2.128918 2.128900 16 17 16 H 0.000000 17 N 2.128929 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 -1.338858 -0.588917 0.372792 2 1 0 -1.667067 -0.150722 1.315514 3 1 0 -2.056648 -0.360645 -0.415321 4 1 0 -1.232101 -1.668560 0.479710 5 6 0 0.466912 -0.597958 -1.304886 6 1 0 -0.264698 -0.368859 -2.079946 7 1 0 1.433925 -0.166884 -1.564719 8 1 0 0.559067 -1.677630 -1.185429 9 6 0 1.004790 -0.309077 1.083134 10 1 0 1.967448 0.119938 0.804408 11 1 0 0.658744 0.126911 2.020481 12 1 0 1.093089 -1.390934 1.184338 13 6 0 -0.132841 1.495953 -0.151042 14 1 0 -0.859601 1.708370 -0.935350 15 1 0 -0.470839 1.917657 0.795723 16 1 0 0.838706 1.911281 -0.419450 17 7 0 -0.000006 0.000010 0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175349 4.6175238 4.6174672 ********************************************************************** 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 -- -14.64880 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19646 -0.92556 -0.92556 -0.92556 -0.80746 Alpha occ. eigenvalues -- -0.69897 -0.69897 -0.69897 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58034 -0.58034 -0.58034 -0.57935 -0.57935 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13301 -0.06862 -0.06663 -0.06662 -0.06662 Alpha virt. eigenvalues -- -0.02631 -0.02630 -0.02630 -0.01162 -0.01162 Alpha virt. eigenvalues -- -0.00425 -0.00425 -0.00425 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29165 0.29165 0.29165 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37132 0.44844 0.44844 0.44845 Alpha virt. eigenvalues -- 0.54825 0.54825 0.54825 0.62480 0.62480 Alpha virt. eigenvalues -- 0.62481 0.67851 0.67852 0.67852 0.67969 Alpha virt. eigenvalues -- 0.73003 0.73119 0.73119 0.73119 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77916 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27495 1.27495 1.27497 1.30285 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58821 1.61880 1.61881 Alpha virt. eigenvalues -- 1.61881 1.63901 1.63901 1.69276 1.69276 Alpha virt. eigenvalues -- 1.69278 1.82227 1.82227 1.82227 1.83660 Alpha virt. eigenvalues -- 1.86859 1.86860 1.86860 1.90598 1.91321 Alpha virt. eigenvalues -- 1.91322 1.91322 1.92366 1.92366 2.10497 Alpha virt. eigenvalues -- 2.10498 2.10498 2.21820 2.21820 2.21820 Alpha virt. eigenvalues -- 2.40720 2.40721 2.44141 2.44142 2.44142 Alpha virt. eigenvalues -- 2.47242 2.47844 2.47844 2.47845 2.66409 Alpha virt. eigenvalues -- 2.66410 2.66410 2.71268 2.71268 2.75278 Alpha virt. eigenvalues -- 2.75278 2.75279 2.95984 3.03760 3.03761 Alpha virt. eigenvalues -- 3.03762 3.20525 3.20525 3.20526 3.23327 Alpha virt. eigenvalues -- 3.23327 3.23328 3.32455 3.32455 3.96327 Alpha virt. eigenvalues -- 4.31131 4.33175 4.33176 4.33176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928716 0.390121 0.390122 0.390121 -0.045924 -0.002991 2 H 0.390121 0.499890 -0.023036 -0.023036 0.003862 0.000010 3 H 0.390122 -0.023036 0.499891 -0.023038 -0.002988 0.003155 4 H 0.390121 -0.023036 -0.023038 0.499897 -0.002992 -0.000388 5 C -0.045924 0.003862 -0.002988 -0.002992 4.928706 0.390122 6 H -0.002991 0.000010 0.003155 -0.000388 0.390122 0.499898 7 H 0.003862 -0.000192 0.000011 0.000010 0.390122 -0.023038 8 H -0.002990 0.000011 -0.000390 0.003156 0.390123 -0.023035 9 C -0.045926 -0.002988 0.003862 -0.002992 -0.045928 0.003862 10 H 0.003862 0.000010 -0.000192 0.000011 -0.002993 0.000011 11 H -0.002987 0.003153 0.000010 -0.000389 0.003863 -0.000192 12 H -0.002992 -0.000389 0.000011 0.003158 -0.002988 0.000010 13 C -0.045926 -0.002993 -0.002986 0.003862 -0.045927 -0.002994 14 H -0.002987 -0.000389 0.003152 0.000010 -0.002994 0.003159 15 H -0.002993 0.003159 -0.000389 0.000011 0.003863 0.000011 16 H 0.003862 0.000011 0.000010 -0.000192 -0.002986 -0.000389 17 N 0.240695 -0.028836 -0.028840 -0.028838 0.240689 -0.028837 7 8 9 10 11 12 1 C 0.003862 -0.002990 -0.045926 0.003862 -0.002987 -0.002992 2 H -0.000192 0.000011 -0.002988 0.000010 0.003153 -0.000389 3 H 0.000011 -0.000390 0.003862 -0.000192 0.000010 0.000011 4 H 0.000010 0.003156 -0.002992 0.000011 -0.000389 0.003158 5 C 0.390122 0.390123 -0.045928 -0.002993 0.003863 -0.002988 6 H -0.023038 -0.023035 0.003862 0.000011 -0.000192 0.000010 7 H 0.499899 -0.023039 -0.002992 0.003158 0.000011 -0.000389 8 H -0.023039 0.499899 -0.002988 -0.000389 0.000010 0.003153 9 C -0.002992 -0.002988 4.928714 0.390122 0.390122 0.390122 10 H 0.003158 -0.000389 0.390122 0.499895 -0.023037 -0.023037 11 H 0.000011 0.000010 0.390122 -0.023037 0.499892 -0.023036 12 H -0.000389 0.003153 0.390122 -0.023037 -0.023036 0.499899 13 C -0.002986 0.003863 -0.045926 -0.002992 -0.002987 0.003863 14 H -0.000389 0.000011 0.003862 0.000010 0.000011 -0.000192 15 H 0.000010 -0.000192 -0.002990 -0.000388 0.003154 0.000010 16 H 0.003152 0.000010 -0.002990 0.003156 -0.000390 0.000011 17 N -0.028839 -0.028840 0.240690 -0.028836 -0.028839 -0.028840 13 14 15 16 17 1 C -0.045926 -0.002987 -0.002993 0.003862 0.240695 2 H -0.002993 -0.000389 0.003159 0.000011 -0.028836 3 H -0.002986 0.003152 -0.000389 0.000010 -0.028840 4 H 0.003862 0.000010 0.000011 -0.000192 -0.028838 5 C -0.045927 -0.002994 0.003863 -0.002986 0.240689 6 H -0.002994 0.003159 0.000011 -0.000389 -0.028837 7 H -0.002986 -0.000389 0.000010 0.003152 -0.028839 8 H 0.003863 0.000011 -0.000192 0.000010 -0.028840 9 C -0.045926 0.003862 -0.002990 -0.002990 0.240690 10 H -0.002992 0.000010 -0.000388 0.003156 -0.028836 11 H -0.002987 0.000011 0.003154 -0.000390 -0.028839 12 H 0.003863 -0.000192 0.000010 0.000011 -0.028840 13 C 4.928709 0.390123 0.390123 0.390124 0.240691 14 H 0.390123 0.499894 -0.023037 -0.023037 -0.028838 15 H 0.390123 -0.023037 0.499898 -0.023036 -0.028839 16 H 0.390124 -0.023037 -0.023036 0.499890 -0.028839 17 N 0.240691 -0.028838 -0.028839 -0.028839 6.780293 Mulliken charges: 1 1 C -0.195647 2 H 0.181631 3 H 0.181635 4 H 0.181630 5 C -0.195630 6 H 0.181625 7 H 0.181629 8 H 0.181627 9 C -0.195639 10 H 0.181629 11 H 0.181632 12 H 0.181627 13 C -0.195640 14 H 0.181630 15 H 0.181627 16 H 0.181633 17 N -0.396997 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349249 5 C 0.349250 9 C 0.349249 13 C 0.349249 17 N -0.396997 Electronic spatial extent (au): = 447.1159 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8376 YY= -25.8377 ZZ= -25.8378 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0001 YY= 0.0000 ZZ= -0.0001 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4770 YYY= 1.0804 ZZZ= -0.3384 XYY= -0.1870 XXY= -0.5482 XXZ= 0.5507 XZZ= 0.6638 YZZ= -0.5318 YYZ= -0.2123 XYZ= 0.1313 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -172.9004 YYYY= -168.8159 ZZZZ= -172.8355 XXXY= 4.2971 XXXZ= 0.2938 YYYX= -1.2455 YYYZ= -1.3903 ZZZX= 0.7100 ZZZY= 3.7324 XXYY= -60.0888 XXZZ= -56.0644 YYZZ= -60.1496 XXYZ= -2.3423 YYXZ= -1.0043 ZZXY= -3.0510 N-N= 2.130915795349D+02 E-N=-9.116438428098D+02 KE= 2.120122216920D+02 1|1| IMPERIAL COLLEGE-SKCH-135-013|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)| ZZ1617|16-May-2019|0||# opt b3lyp/6-31g(d,p) geom=connectivity integra l=grid=ultrafine||Title Card Required||1,1|C,-0.2398493735,0.757732714 2,1.2325607022|H,0.850259655,0.7524476958,1.222858252|H,-0.6086438987, 1.7835781163,1.2233747562|H,-0.6081821793,0.2361464453,2.1161531468|C, -2.2524303004,0.0465371146,-0.0000015854|H,-2.6053364752,1.0779989958, -0.0003501816|H,-2.6054500697,-0.4694548526,-0.8930764516|H,-2.6054165 321,-0.4688670886,0.8934265033|C,-0.2400046056,-1.3766807049,-0.000264 9944|H,-0.6088250366,-1.8812508733,-0.8934808478|H,0.8501023916,-1.365 7636783,-0.0005131678|H,-0.608443049,-1.8814063157,0.8930204482|C,-0.2 398392334,0.7581737687,-1.2323047838|H,-0.6088500292,1.783933458,-1.22 28833674|H,0.8502610472,0.7531343908,-1.222409873|H,-0.6079130545,0.23 67651519,-2.1161022681|N,-0.7430174567,0.0464462819,-0.0000062159||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-214.1812735|RMSD=4.181e-009|RMSF=5 .319e-006|Dipole=0.0000044,0.0000059,0.0000006|Quadrupole=-0.0000459,0 .0000066,0.0000393,0.0000474,0.0000478,0.0000568|PG=C01 [X(C4H12N1)]|| @ ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 2 minutes 26.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 17:27:20 2019.