Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/88926/Gau-493.inp" -scrdir="/home/scan-user-1/run/88926/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 494. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 3-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6626243.cx1b/rwf ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- N(CH3)4+ Optimisation --------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.80596 -0.39199 -0.15443 H -2.19451 0.65466 -0.15443 H -2.19453 -0.91619 -1.06034 H -2.19786 -0.91435 0.75136 C 0.24125 -1.80862 -0.18898 C 0.24088 0.34841 1.05399 H 1.3574 -1.80329 -0.21497 H -0.08841 -2.37353 0.71608 H -0.13344 -2.34296 -1.09482 H -0.08943 -0.15103 1.99656 H 1.35703 0.36788 1.03682 H -0.13364 1.40014 1.06154 C 0.19187 0.33816 -1.4211 H 1.26165 0.34919 -1.4398 H -0.17477 -0.17064 -2.28805 H -0.17514 1.34323 -1.41554 N -0.29189 -0.39199 -0.15443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1164 estimate D2E/DX2 ! ! R2 R(1,3) 1.1164 estimate D2E/DX2 ! ! R3 R(1,4) 1.1166 estimate D2E/DX2 ! ! R4 R(1,17) 1.5141 estimate D2E/DX2 ! ! R5 R(5,7) 1.1165 estimate D2E/DX2 ! ! R6 R(5,8) 1.1167 estimate D2E/DX2 ! ! R7 R(5,9) 1.1165 estimate D2E/DX2 ! ! R8 R(5,17) 1.514 estimate D2E/DX2 ! ! R9 R(6,10) 1.1167 estimate D2E/DX2 ! ! R10 R(6,11) 1.1164 estimate D2E/DX2 ! ! R11 R(6,12) 1.1165 estimate D2E/DX2 ! ! R12 R(6,17) 1.514 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) 108.6055 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.446 estimate D2E/DX2 ! ! A3 A(2,1,17) 110.3664 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.4462 estimate D2E/DX2 ! ! A5 A(3,1,17) 110.3674 estimate D2E/DX2 ! ! A6 A(4,1,17) 110.5459 estimate D2E/DX2 ! ! A7 A(7,5,8) 108.4467 estimate D2E/DX2 ! ! A8 A(7,5,9) 108.5976 estimate D2E/DX2 ! ! A9 A(7,5,17) 110.3714 estimate D2E/DX2 ! ! A10 A(8,5,9) 108.4451 estimate D2E/DX2 ! ! A11 A(8,5,17) 110.5421 estimate D2E/DX2 ! ! A12 A(9,5,17) 110.3742 estimate D2E/DX2 ! ! A13 A(10,6,11) 108.4512 estimate D2E/DX2 ! ! A14 A(10,6,12) 108.4449 estimate D2E/DX2 ! ! A15 A(10,6,17) 110.5421 estimate D2E/DX2 ! ! A16 A(11,6,12) 108.6049 estimate D2E/DX2 ! ! A17 A(11,6,17) 110.3677 estimate D2E/DX2 ! ! A18 A(12,6,17) 110.3667 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) 110.6182 estimate D2E/DX2 ! ! A26 A(1,17,6) 110.6028 estimate D2E/DX2 ! ! A27 A(1,17,13) 108.3085 estimate D2E/DX2 ! ! A28 A(5,17,6) 110.6013 estimate D2E/DX2 ! ! A29 A(5,17,13) 108.3146 estimate D2E/DX2 ! ! A30 A(6,17,13) 108.3057 estimate D2E/DX2 ! ! D1 D(2,1,17,5) -178.603 estimate D2E/DX2 ! ! D2 D(2,1,17,6) 58.5042 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -60.0395 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -58.5474 estimate D2E/DX2 ! ! D5 D(3,1,17,6) 178.5598 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 60.0161 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 61.4253 estimate D2E/DX2 ! ! D8 D(4,1,17,6) -61.4675 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 179.9887 estimate D2E/DX2 ! ! D10 D(7,5,17,1) 178.5705 estimate D2E/DX2 ! ! D11 D(7,5,17,6) -58.5358 estimate D2E/DX2 ! ! D12 D(7,5,17,13) 60.0107 estimate D2E/DX2 ! ! D13 D(8,5,17,1) -61.456 estimate D2E/DX2 ! ! D14 D(8,5,17,6) 61.4376 estimate D2E/DX2 ! ! D15 D(8,5,17,13) 179.9842 estimate D2E/DX2 ! ! D16 D(9,5,17,1) 58.5172 estimate D2E/DX2 ! ! D17 D(9,5,17,6) -178.5891 estimate D2E/DX2 ! ! D18 D(9,5,17,13) -60.0426 estimate D2E/DX2 ! ! D19 D(10,6,17,1) 61.4235 estimate D2E/DX2 ! ! D20 D(10,6,17,5) -61.4791 estimate D2E/DX2 ! ! D21 D(10,6,17,13) 179.9689 estimate D2E/DX2 ! ! D22 D(11,6,17,1) -178.5999 estimate D2E/DX2 ! ! D23 D(11,6,17,5) 58.4975 estimate D2E/DX2 ! ! D24 D(11,6,17,13) -60.0544 estimate D2E/DX2 ! ! D25 D(12,6,17,1) -58.5446 estimate D2E/DX2 ! ! D26 D(12,6,17,5) 178.5528 estimate D2E/DX2 ! ! D27 D(12,6,17,13) 60.0009 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 179.9874 estimate D2E/DX2 ! ! D29 D(14,13,17,5) -59.9975 estimate D2E/DX2 ! ! D30 D(14,13,17,6) 59.9958 estimate D2E/DX2 ! ! D31 D(15,13,17,1) -60.0126 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 60.0025 estimate D2E/DX2 ! ! D33 D(15,13,17,6) 179.9958 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 59.9874 estimate D2E/DX2 ! ! D35 D(16,13,17,5) -179.9975 estimate D2E/DX2 ! ! D36 D(16,13,17,6) -60.0042 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.805960 -0.391992 -0.154430 2 1 0 -2.194510 0.654663 -0.154430 3 1 0 -2.194526 -0.916193 -1.060342 4 1 0 -2.197856 -0.914354 0.751358 5 6 0 0.241254 -1.808619 -0.188978 6 6 0 0.240880 0.348407 1.053992 7 1 0 1.357395 -1.803291 -0.214966 8 1 0 -0.088413 -2.373532 0.716077 9 1 0 -0.133445 -2.342962 -1.094817 10 1 0 -0.089426 -0.151029 1.996556 11 1 0 1.357026 0.367878 1.036819 12 1 0 -0.133643 1.400145 1.061541 13 6 0 0.191875 0.338156 -1.421100 14 1 0 1.261655 0.349191 -1.439799 15 1 0 -0.174771 -0.170641 -2.288047 16 1 0 -0.175136 1.343230 -1.415544 17 7 0 -0.291892 -0.391992 -0.154430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.116449 0.000000 3 H 1.116444 1.813357 0.000000 4 H 1.116645 1.811706 1.811704 0.000000 5 C 2.489801 3.464376 2.736553 2.762825 0.000000 6 C 2.489584 2.735910 3.464221 2.762894 2.489525 7 H 3.464426 4.319865 3.757359 3.789961 1.116456 8 H 2.763015 3.789907 3.116924 2.565189 1.116661 9 H 2.736406 3.757402 2.506973 3.116260 1.116452 10 H 2.762479 3.115647 3.789663 2.564890 2.762881 11 H 3.464240 3.756957 4.319774 3.789828 2.735812 12 H 2.736235 2.506292 3.757000 3.116744 3.464176 13 C 2.475664 2.720195 2.720009 3.463982 2.475724 14 H 3.407607 3.700075 3.700050 4.285549 2.694794 15 H 2.694827 3.051686 2.478410 3.726118 2.694835 16 H 2.694622 2.478387 3.051081 3.726063 3.407638 17 N 1.514068 2.171507 2.171515 2.173939 1.514025 6 7 8 9 10 6 C 0.000000 7 H 2.736177 0.000000 8 H 2.762530 1.811733 0.000000 9 H 3.464241 1.813281 1.811712 0.000000 10 H 1.116676 3.116744 2.564985 3.789867 0.000000 11 H 1.116448 2.506180 3.115686 3.756864 1.811790 12 H 1.116457 3.756949 3.789727 4.319807 1.811725 13 C 2.475598 2.720109 3.464007 2.720421 3.463929 14 H 2.694620 2.478419 3.726085 3.051721 3.726147 15 H 3.407550 3.051351 3.726251 2.478807 4.285497 16 H 2.694689 3.700085 4.285516 3.700353 3.725933 17 N 1.514041 2.171538 2.173865 2.171570 2.173890 11 12 13 14 15 11 H 0.000000 12 H 1.813362 0.000000 13 C 2.720262 2.719796 0.000000 14 H 2.478524 3.050911 1.070000 0.000000 15 H 3.700154 3.699837 1.070000 1.747303 0.000000 16 H 3.051707 2.478086 1.070000 1.747303 1.747303 17 N 2.171499 2.171493 1.540000 2.148263 2.148263 16 17 16 H 0.000000 17 N 2.148263 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 1.272978 -0.666584 -0.500004 2 1 0 2.166158 -0.109928 -0.127416 3 1 0 1.325822 -1.716818 -0.124954 4 1 0 1.309912 -0.687607 -1.615840 5 6 0 -1.214674 -0.769957 -0.496516 6 6 0 -0.060419 1.435814 -0.499210 7 1 0 -2.149959 -0.289697 -0.120928 8 1 0 -1.253085 -0.793587 -1.612266 9 1 0 -1.178979 -1.821096 -0.121953 10 1 0 -0.063263 1.478739 -1.615057 11 1 0 -0.988150 1.930918 -0.124185 12 1 0 0.823636 2.006468 -0.126010 13 6 0 0.002158 0.000781 1.517061 14 1 0 -0.891138 0.468742 1.874743 15 1 0 0.044484 -1.006955 1.874241 16 1 0 0.854661 0.541165 1.872198 17 7 0 -0.000051 -0.000096 -0.022937 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355920 4.5350292 4.4906763 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 210.7618657741 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= 6.32D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -214.174882055 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0117 ********************************************************************** 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 -- -14.65274 -10.42019 -10.42019 -10.42018 -10.40995 Alpha occ. eigenvalues -- -1.18857 -0.92121 -0.91737 -0.91735 -0.80519 Alpha occ. eigenvalues -- -0.69453 -0.69451 -0.69410 -0.61587 -0.61587 Alpha occ. eigenvalues -- -0.58085 -0.58082 -0.57357 -0.57355 -0.57164 Alpha occ. eigenvalues -- -0.56843 Alpha virt. eigenvalues -- -0.13131 -0.07741 -0.07433 -0.06835 -0.06834 Alpha virt. eigenvalues -- -0.03218 -0.03217 -0.02897 -0.01965 -0.01964 Alpha virt. eigenvalues -- -0.00391 -0.00323 -0.00322 0.02851 0.03616 Alpha virt. eigenvalues -- 0.03617 0.28899 0.28901 0.28949 0.30276 Alpha virt. eigenvalues -- 0.30278 0.36561 0.45590 0.45592 0.45920 Alpha virt. eigenvalues -- 0.53804 0.54209 0.54211 0.62528 0.63186 Alpha virt. eigenvalues -- 0.63188 0.66538 0.67371 0.67760 0.67763 Alpha virt. eigenvalues -- 0.72282 0.72980 0.72981 0.73577 0.73947 Alpha virt. eigenvalues -- 0.73950 0.75926 0.75927 0.79024 1.04307 Alpha virt. eigenvalues -- 1.04308 1.24329 1.24341 1.26823 1.29852 Alpha virt. eigenvalues -- 1.29854 1.29859 1.56545 1.59519 1.60765 Alpha virt. eigenvalues -- 1.60769 1.61686 1.61689 1.66084 1.67254 Alpha virt. eigenvalues -- 1.67258 1.82126 1.82441 1.82444 1.83534 Alpha virt. eigenvalues -- 1.84102 1.85789 1.85795 1.89790 1.90110 Alpha virt. eigenvalues -- 1.90385 1.90389 1.93828 1.93830 2.10123 Alpha virt. eigenvalues -- 2.10127 2.10468 2.18045 2.20132 2.20134 Alpha virt. eigenvalues -- 2.36463 2.36464 2.42536 2.43116 2.43120 Alpha virt. eigenvalues -- 2.46999 2.47472 2.47478 2.50599 2.61876 Alpha virt. eigenvalues -- 2.63665 2.63668 2.67936 2.67937 2.70431 Alpha virt. eigenvalues -- 2.74530 2.74533 2.89543 2.96617 2.96620 Alpha virt. eigenvalues -- 3.07100 3.17302 3.17895 3.17897 3.18982 Alpha virt. eigenvalues -- 3.22524 3.22525 3.32188 3.32190 3.95013 Alpha virt. eigenvalues -- 4.29564 4.32429 4.32433 4.33030 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.945500 0.385285 0.385281 0.384774 -0.043655 -0.043667 2 H 0.385285 0.502994 -0.023384 -0.023276 0.003377 -0.002614 3 H 0.385281 -0.023384 0.502974 -0.023267 -0.002613 0.003378 4 H 0.384774 -0.023276 -0.023267 0.502087 -0.002372 -0.002376 5 C -0.043655 0.003377 -0.002613 -0.002372 4.945513 -0.043677 6 C -0.043667 -0.002614 0.003378 -0.002376 -0.043677 4.945608 7 H 0.003377 -0.000150 0.000010 -0.000009 0.385288 -0.002620 8 H -0.002376 -0.000009 -0.000291 0.002682 0.384772 -0.002374 9 H -0.002612 0.000010 0.002752 -0.000291 0.385284 0.003378 10 H -0.002376 -0.000292 -0.000008 0.002683 -0.002376 0.384771 11 H 0.003378 0.000011 -0.000150 -0.000009 -0.002616 0.385289 12 H -0.002617 0.002753 0.000010 -0.000291 0.003379 0.385280 13 C -0.045124 -0.003195 -0.003195 0.003525 -0.045116 -0.045116 14 H 0.003604 0.000034 0.000034 -0.000166 -0.002350 -0.002351 15 H -0.002353 -0.000334 0.002785 -0.000003 -0.002348 0.003605 16 H -0.002349 0.002783 -0.000334 -0.000003 0.003604 -0.002353 17 N 0.238757 -0.026910 -0.026904 -0.027337 0.238771 0.238775 7 8 9 10 11 12 1 C 0.003377 -0.002376 -0.002612 -0.002376 0.003378 -0.002617 2 H -0.000150 -0.000009 0.000010 -0.000292 0.000011 0.002753 3 H 0.000010 -0.000291 0.002752 -0.000008 -0.000150 0.000010 4 H -0.000009 0.002682 -0.000291 0.002683 -0.000009 -0.000291 5 C 0.385288 0.384772 0.385284 -0.002376 -0.002616 0.003379 6 C -0.002620 -0.002374 0.003378 0.384771 0.385289 0.385280 7 H 0.502978 -0.023270 -0.023390 -0.000291 0.002755 0.000010 8 H -0.023270 0.502098 -0.023270 0.002682 -0.000292 -0.000008 9 H -0.023390 -0.023270 0.502974 -0.000009 0.000010 -0.000150 10 H -0.000291 0.002682 -0.000009 0.502077 -0.023263 -0.023267 11 H 0.002755 -0.000292 0.000010 -0.023263 0.502961 -0.023385 12 H 0.000010 -0.000008 -0.000150 -0.023267 -0.023385 0.502981 13 C -0.003195 0.003525 -0.003193 0.003525 -0.003193 -0.003198 14 H 0.002784 -0.000003 -0.000334 -0.000003 0.002783 -0.000335 15 H -0.000334 -0.000003 0.002783 -0.000166 0.000034 0.000034 16 H 0.000034 -0.000166 0.000034 -0.000003 -0.000334 0.002784 17 N -0.026903 -0.027340 -0.026903 -0.027338 -0.026918 -0.026912 13 14 15 16 17 1 C -0.045124 0.003604 -0.002353 -0.002349 0.238757 2 H -0.003195 0.000034 -0.000334 0.002783 -0.026910 3 H -0.003195 0.000034 0.002785 -0.000334 -0.026904 4 H 0.003525 -0.000166 -0.000003 -0.000003 -0.027337 5 C -0.045116 -0.002350 -0.002348 0.003604 0.238771 6 C -0.045116 -0.002351 0.003605 -0.002353 0.238775 7 H -0.003195 0.002784 -0.000334 0.000034 -0.026903 8 H 0.003525 -0.000003 -0.000003 -0.000166 -0.027340 9 H -0.003193 -0.000334 0.002783 0.000034 -0.026903 10 H 0.003525 -0.000003 -0.000166 -0.000003 -0.027338 11 H -0.003193 0.002783 0.000034 -0.000334 -0.026918 12 H -0.003198 -0.000335 0.000034 0.002784 -0.026912 13 C 4.919833 0.392072 0.392062 0.392074 0.243302 14 H 0.392072 0.496002 -0.024058 -0.024055 -0.026953 15 H 0.392062 -0.024058 0.496012 -0.024056 -0.026952 16 H 0.392074 -0.024055 -0.024056 0.495991 -0.026951 17 N 0.243302 -0.026953 -0.026952 -0.026951 6.759091 Mulliken charges: 1 1 C -0.202828 2 H 0.182917 3 H 0.182922 4 H 0.183649 5 C -0.202864 6 C -0.202935 7 H 0.182926 8 H 0.183643 9 H 0.182927 10 H 0.183653 11 H 0.182940 12 H 0.182931 13 C -0.195393 14 H 0.183294 15 H 0.183291 16 H 0.183300 17 N -0.394374 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.346661 5 C 0.346632 6 C 0.346589 13 C 0.354492 17 N -0.394374 Electronic spatial extent (au): = 456.3772 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0001 Z= 0.0394 Tot= 0.0394 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.5879 YY= -25.5899 ZZ= -25.7412 XY= 0.0002 XZ= -0.0003 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0518 YY= 0.0497 ZZ= -0.1015 XY= 0.0002 XZ= -0.0003 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1581 YYY= 1.2982 ZZZ= 1.8996 XYY= -0.1638 XXY= -1.3023 XXZ= -0.7692 XZZ= 0.0059 YZZ= 0.0017 YYZ= -0.7691 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -175.3401 YYYY= -175.3168 ZZZZ= -167.5119 XXXY= 0.0204 XXXZ= -0.6222 YYYX= -0.0049 YYYZ= -4.8459 ZZZX= 0.0191 ZZZY= 0.0078 XXYY= -58.4316 XXZZ= -61.3411 YYZZ= -61.3287 XXYZ= 4.8406 YYXZ= 0.6028 ZZXY= -0.0137 N-N= 2.107618657741D+02 E-N=-9.068400705417D+02 KE= 2.116914630379D+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 -0.019821309 -0.001523793 0.002603365 2 1 0.009317955 -0.013780111 0.000015179 3 1 0.009301081 0.006907924 0.011919637 4 1 0.009345976 0.006741251 -0.011712068 5 6 0.005649221 -0.019133533 0.002208369 6 6 0.005582880 0.007734852 0.017668755 7 1 -0.016185214 0.003839550 0.000433532 8 1 0.002751163 0.011284060 -0.011631234 9 1 0.003435301 0.010946181 0.012016235 10 1 0.002775139 0.004378360 -0.015578588 11 1 -0.016181950 -0.002308930 -0.003097472 12 1 0.003481079 -0.015886341 -0.003419208 13 6 -0.005636028 -0.008587244 0.014799842 14 1 0.014287243 -0.001465543 0.002599271 15 1 -0.006391153 -0.008970128 -0.009597804 16 1 -0.006367672 0.012820233 0.002930440 17 7 0.004656288 0.007003214 -0.012158253 ------------------------------------------------------------------- Cartesian Forces: Max 0.019821309 RMS 0.009761560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016171195 RMS 0.006711623 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 0.04327 Eigenvalues --- 0.04948 0.04951 0.05532 0.05532 0.05532 Eigenvalues --- 0.05544 0.05544 0.05544 0.05715 0.05715 Eigenvalues --- 0.14375 0.14376 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 --- 0.30945 0.30948 0.30949 0.31903 0.31905 Eigenvalues --- 0.31906 0.31926 0.31926 0.31926 0.31927 Eigenvalues --- 0.31927 0.31927 0.37230 0.37230 0.37230 RFO step: Lambda=-1.23415347D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03815516 RMS(Int)= 0.00045704 Iteration 2 RMS(Cart)= 0.00045205 RMS(Int)= 0.00016660 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00016660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10978 -0.01616 0.00000 -0.04874 -0.04874 2.06104 R2 2.10977 -0.01615 0.00000 -0.04871 -0.04871 2.06106 R3 2.11015 -0.01593 0.00000 -0.04808 -0.04808 2.06208 R4 2.86117 -0.00814 0.00000 -0.02531 -0.02531 2.83587 R5 2.10980 -0.01617 0.00000 -0.04877 -0.04877 2.06103 R6 2.11018 -0.01595 0.00000 -0.04812 -0.04812 2.06206 R7 2.10979 -0.01614 0.00000 -0.04868 -0.04868 2.06111 R8 2.86109 -0.00809 0.00000 -0.02514 -0.02514 2.83595 R9 2.11021 -0.01593 0.00000 -0.04807 -0.04807 2.06214 R10 2.10978 -0.01617 0.00000 -0.04876 -0.04876 2.06102 R11 2.10980 -0.01615 0.00000 -0.04872 -0.04872 2.06108 R12 2.86112 -0.00804 0.00000 -0.02497 -0.02497 2.83615 R13 2.02201 0.01422 0.00000 0.03698 0.03698 2.05898 R14 2.02201 0.01423 0.00000 0.03701 0.03701 2.05901 R15 2.02201 0.01424 0.00000 0.03702 0.03702 2.05903 R16 2.91018 -0.01306 0.00000 -0.04389 -0.04389 2.86629 A1 1.89552 0.00414 0.00000 0.02419 0.02391 1.91944 A2 1.89274 0.00419 0.00000 0.02423 0.02393 1.91667 A3 1.92626 -0.00400 0.00000 -0.02315 -0.02343 1.90283 A4 1.89274 0.00419 0.00000 0.02422 0.02392 1.91667 A5 1.92627 -0.00397 0.00000 -0.02299 -0.02327 1.90301 A6 1.92939 -0.00413 0.00000 -0.02407 -0.02436 1.90504 A7 1.89275 0.00417 0.00000 0.02424 0.02396 1.91671 A8 1.89538 0.00414 0.00000 0.02414 0.02386 1.91925 A9 1.92634 -0.00397 0.00000 -0.02293 -0.02320 1.90314 A10 1.89272 0.00416 0.00000 0.02400 0.02370 1.91643 A11 1.92932 -0.00409 0.00000 -0.02382 -0.02410 1.90522 A12 1.92639 -0.00400 0.00000 -0.02321 -0.02349 1.90290 A13 1.89283 0.00416 0.00000 0.02403 0.02374 1.91657 A14 1.89272 0.00416 0.00000 0.02410 0.02381 1.91653 A15 1.92932 -0.00410 0.00000 -0.02383 -0.02412 1.90521 A16 1.89551 0.00411 0.00000 0.02397 0.02370 1.91921 A17 1.92628 -0.00397 0.00000 -0.02305 -0.02333 1.90295 A18 1.92626 -0.00394 0.00000 -0.02281 -0.02308 1.90318 A19 1.91063 0.00333 0.00000 0.01941 0.01921 1.92984 A20 1.91063 0.00330 0.00000 0.01914 0.01893 1.92956 A21 1.91063 -0.00330 0.00000 -0.01911 -0.01931 1.89133 A22 1.91063 0.00331 0.00000 0.01916 0.01895 1.92959 A23 1.91063 -0.00335 0.00000 -0.01944 -0.01964 1.89099 A24 1.91063 -0.00330 0.00000 -0.01916 -0.01936 1.89127 A25 1.93065 -0.00081 0.00000 -0.01443 -0.01480 1.91585 A26 1.93038 -0.00080 0.00000 -0.01428 -0.01466 1.91572 A27 1.89034 0.00083 0.00000 0.01474 0.01488 1.90522 A28 1.93036 -0.00076 0.00000 -0.01386 -0.01425 1.91611 A29 1.89045 0.00081 0.00000 0.01474 0.01487 1.90532 A30 1.89029 0.00084 0.00000 0.01507 0.01520 1.90549 D1 -3.11721 -0.00106 0.00000 -0.01937 -0.01930 -3.13651 D2 1.02109 0.00102 0.00000 0.01811 0.01805 1.03914 D3 -1.04789 -0.00003 0.00000 -0.00087 -0.00086 -1.04875 D4 -1.02184 -0.00103 0.00000 -0.01894 -0.01887 -1.04071 D5 3.11646 0.00105 0.00000 0.01855 0.01847 3.13493 D6 1.04748 0.00000 0.00000 -0.00043 -0.00044 1.04704 D7 1.07207 -0.00104 0.00000 -0.01911 -0.01904 1.05303 D8 -1.07281 0.00104 0.00000 0.01838 0.01830 -1.05451 D9 3.14140 -0.00002 0.00000 -0.00061 -0.00061 3.14079 D10 3.11664 0.00105 0.00000 0.01882 0.01875 3.13539 D11 -1.02164 -0.00105 0.00000 -0.01891 -0.01884 -1.04049 D12 1.04738 0.00002 0.00000 0.00032 0.00031 1.04770 D13 -1.07261 0.00106 0.00000 0.01888 0.01881 -1.05380 D14 1.07229 -0.00105 0.00000 -0.01885 -0.01878 1.05350 D15 3.14132 0.00002 0.00000 0.00038 0.00037 -3.14150 D16 1.02132 0.00103 0.00000 0.01844 0.01838 1.03970 D17 -3.11697 -0.00108 0.00000 -0.01928 -0.01921 -3.13618 D18 -1.04794 -0.00001 0.00000 -0.00006 -0.00005 -1.04799 D19 1.07204 -0.00105 0.00000 -0.01909 -0.01903 1.05302 D20 -1.07301 0.00105 0.00000 0.01871 0.01865 -1.05437 D21 3.14105 0.00000 0.00000 -0.00031 -0.00031 3.14074 D22 -3.11716 -0.00107 0.00000 -0.01939 -0.01932 -3.13647 D23 1.02097 0.00103 0.00000 0.01842 0.01836 1.03933 D24 -1.04815 -0.00002 0.00000 -0.00061 -0.00060 -1.04875 D25 -1.02180 -0.00105 0.00000 -0.01904 -0.01898 -1.04077 D26 3.11633 0.00106 0.00000 0.01877 0.01870 3.13503 D27 1.04721 0.00000 0.00000 -0.00026 -0.00026 1.04695 D28 3.14137 0.00000 0.00000 -0.00003 -0.00003 3.14134 D29 -1.04715 -0.00003 0.00000 -0.00044 -0.00044 -1.04759 D30 1.04712 0.00001 0.00000 0.00001 0.00001 1.04714 D31 -1.04742 0.00001 0.00000 0.00014 0.00014 -1.04728 D32 1.04724 -0.00001 0.00000 -0.00027 -0.00027 1.04697 D33 3.14152 0.00002 0.00000 0.00019 0.00018 -3.14148 D34 1.04698 0.00000 0.00000 -0.00003 -0.00003 1.04695 D35 -3.14155 -0.00003 0.00000 -0.00044 -0.00044 3.14120 D36 -1.04727 0.00001 0.00000 0.00001 0.00002 -1.04726 Item Value Threshold Converged? Maximum Force 0.016171 0.000450 NO RMS Force 0.006712 0.000300 NO Maximum Displacement 0.129505 0.001800 NO RMS Displacement 0.038240 0.001200 NO Predicted change in Energy=-6.468090D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.786834 -0.395121 -0.149157 2 1 0 -2.150113 0.633243 -0.143830 3 1 0 -2.150115 -0.914018 -1.037035 4 1 0 -2.129324 -0.913107 0.748127 5 6 0 0.231825 -1.792103 -0.183291 6 6 0 0.231403 0.335381 1.042775 7 1 0 1.322059 -1.769951 -0.203695 8 1 0 -0.110986 -2.309273 0.714330 9 1 0 -0.146986 -2.301112 -1.070432 10 1 0 -0.112159 -0.181579 1.940279 11 1 0 1.321652 0.341148 1.014005 12 1 0 -0.146640 1.358434 1.037934 13 6 0 0.189997 0.335211 -1.416271 14 1 0 1.279563 0.336139 -1.417105 15 1 0 -0.193072 -0.197311 -2.286254 16 1 0 -0.193431 1.354830 -1.392379 17 7 0 -0.286327 -0.383747 -0.168545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090656 0.000000 3 H 1.090668 1.786570 0.000000 4 H 1.091205 1.785278 1.785284 0.000000 5 C 2.455140 3.399631 2.678349 2.686113 0.000000 6 C 2.455120 2.677381 3.399741 2.686740 2.455489 7 H 3.399758 4.223139 3.671931 3.681331 1.090650 8 H 2.686644 3.681423 3.028542 2.454407 1.091196 9 H 2.677807 3.671722 2.436734 3.027108 1.090691 10 H 2.686239 3.026665 3.681594 2.454651 2.687315 11 H 3.399666 3.671383 4.223195 3.681451 2.678059 12 H 2.678503 2.436467 3.671982 3.029013 3.400075 13 C 2.459030 2.680307 2.679649 3.409131 2.459157 14 H 3.397827 3.670446 3.670155 4.227216 2.673848 15 H 2.673274 3.018246 2.429863 3.670001 2.673266 16 H 2.673362 2.430671 3.017044 3.670556 3.397929 17 N 1.500676 2.123341 2.123481 2.125359 1.500721 6 7 8 9 10 6 C 0.000000 7 H 2.678739 0.000000 8 H 2.686875 1.785289 0.000000 9 H 3.399988 1.786466 1.785144 0.000000 10 H 1.091236 3.029279 2.455612 3.682120 0.000000 11 H 1.090644 2.437115 3.027703 3.671963 1.785229 12 H 1.090678 3.672263 3.682127 4.223445 1.785233 13 C 2.459395 2.680226 3.409303 2.680179 3.409516 14 H 2.673883 2.431005 3.670810 3.018330 3.671096 15 H 3.397995 3.017593 3.670235 2.430293 4.227336 16 H 2.673899 3.670686 4.227371 3.670384 3.670663 17 N 1.500828 2.123606 2.125526 2.123465 2.125640 11 12 13 14 15 11 H 0.000000 12 H 1.786428 0.000000 13 C 2.680844 2.680193 0.000000 14 H 2.431479 3.017674 1.089567 0.000000 15 H 3.670972 3.670521 1.089582 1.791268 0.000000 16 H 3.018893 2.430766 1.089592 1.791104 1.791131 17 N 2.123557 2.123747 1.516775 2.128180 2.127944 16 17 16 H 0.000000 17 N 2.128157 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 0.019666 -1.272040 -0.800419 2 1 0 0.835655 -1.901403 -0.443214 3 1 0 -0.932866 -1.786820 -0.669122 4 1 0 0.169730 -1.034881 -1.854915 5 6 0 -1.121297 0.878241 -0.480719 6 6 0 1.309134 0.719465 -0.168914 7 1 0 -1.127817 1.796791 0.107278 8 1 0 -0.970379 1.115009 -1.535173 9 1 0 -2.065434 0.347380 -0.352658 10 1 0 1.460151 0.955476 -1.223564 11 1 0 1.284560 1.639692 0.415966 12 1 0 2.114822 0.074927 0.184660 13 6 0 -0.208697 -0.327599 1.458499 14 1 0 -0.219822 0.605043 2.021714 15 1 0 -1.160692 -0.847722 1.560323 16 1 0 0.612085 -0.963859 1.788196 17 7 0 0.001024 0.001709 -0.007168 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6441030 4.6415198 4.6406341 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 213.5578571739 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= 5.95D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.834919 -0.129572 0.000376 0.534903 Ang= -66.79 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -214.181106501 A.U. after 11 cycles NFock= 11 Conv=0.45D-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 -0.004701778 -0.000443972 0.000783869 2 1 0.000066350 -0.000253849 -0.000090908 3 1 0.000123644 0.000217957 0.000175338 4 1 0.000428674 0.000209985 -0.000291038 5 6 0.001226972 -0.004591748 0.000677089 6 6 0.001263592 0.001651528 0.004260882 7 1 -0.000272869 0.000022809 -0.000104662 8 1 0.000038507 0.000466796 -0.000291129 9 1 0.000164053 0.000151628 0.000189935 10 1 0.000014483 0.000052102 -0.000572838 11 1 -0.000253177 0.000072011 -0.000028055 12 1 0.000129900 -0.000235330 -0.000082803 13 6 -0.001283927 -0.001939981 0.003419388 14 1 0.000151041 0.000510778 -0.000900654 15 1 0.000407497 0.000630996 -0.000771793 16 1 0.000447005 0.000324776 -0.000935011 17 7 0.002050032 0.003153510 -0.005437612 ------------------------------------------------------------------- Cartesian Forces: Max 0.005437612 RMS 0.001621779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004102184 RMS 0.000864530 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.22D-03 DEPred=-6.47D-03 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 5.0454D-01 6.6488D-01 Trust test= 9.62D-01 RLast= 2.22D-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 0.04602 Eigenvalues --- 0.04787 0.04791 0.05785 0.05785 0.05787 Eigenvalues --- 0.05791 0.05792 0.05793 0.05921 0.05922 Eigenvalues --- 0.14383 0.14385 0.15740 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16599 0.28023 Eigenvalues --- 0.29699 0.30946 0.30949 0.31904 0.31906 Eigenvalues --- 0.31910 0.31926 0.31926 0.31926 0.31927 Eigenvalues --- 0.31927 0.34759 0.37230 0.37230 0.37738 RFO step: Lambda=-2.41240077D-04 EMin= 2.29999327D-03 Quartic linear search produced a step of -0.00664. Iteration 1 RMS(Cart)= 0.00630575 RMS(Int)= 0.00002888 Iteration 2 RMS(Cart)= 0.00002847 RMS(Int)= 0.00000908 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06104 -0.00026 0.00032 -0.00206 -0.00174 2.05930 R2 2.06106 -0.00029 0.00032 -0.00213 -0.00181 2.05926 R3 2.06208 -0.00047 0.00032 -0.00270 -0.00238 2.05970 R4 2.83587 0.00409 0.00017 0.01248 0.01265 2.84851 R5 2.06103 -0.00027 0.00032 -0.00208 -0.00175 2.05928 R6 2.06206 -0.00048 0.00032 -0.00271 -0.00239 2.05967 R7 2.06111 -0.00028 0.00032 -0.00211 -0.00179 2.05932 R8 2.83595 0.00410 0.00017 0.01251 0.01268 2.84863 R9 2.06214 -0.00050 0.00032 -0.00277 -0.00245 2.05969 R10 2.06102 -0.00025 0.00032 -0.00203 -0.00171 2.05931 R11 2.06108 -0.00027 0.00032 -0.00207 -0.00175 2.05933 R12 2.83615 0.00402 0.00017 0.01227 0.01243 2.84859 R13 2.05898 0.00015 -0.00025 0.00134 0.00110 2.06008 R14 2.05901 0.00016 -0.00025 0.00137 0.00112 2.06014 R15 2.05903 0.00013 -0.00025 0.00129 0.00104 2.06007 R16 2.86629 -0.00098 0.00029 -0.00453 -0.00424 2.86205 A1 1.91944 -0.00005 -0.00016 0.00034 0.00018 1.91962 A2 1.91667 0.00016 -0.00016 0.00155 0.00139 1.91806 A3 1.90283 0.00010 0.00016 0.00001 0.00017 1.90299 A4 1.91667 0.00021 -0.00016 0.00190 0.00174 1.91841 A5 1.90301 0.00001 0.00015 -0.00053 -0.00038 1.90263 A6 1.90504 -0.00043 0.00016 -0.00332 -0.00316 1.90188 A7 1.91671 0.00018 -0.00016 0.00168 0.00153 1.91824 A8 1.91925 -0.00004 -0.00016 0.00029 0.00014 1.91938 A9 1.90314 0.00001 0.00015 -0.00063 -0.00047 1.90267 A10 1.91643 0.00017 -0.00016 0.00181 0.00165 1.91808 A11 1.90522 -0.00040 0.00016 -0.00307 -0.00291 1.90231 A12 1.90290 0.00007 0.00016 -0.00015 0.00001 1.90291 A13 1.91657 0.00017 -0.00016 0.00173 0.00157 1.91814 A14 1.91653 0.00019 -0.00016 0.00163 0.00147 1.91800 A15 1.90521 -0.00042 0.00016 -0.00327 -0.00310 1.90210 A16 1.91921 -0.00002 -0.00016 0.00057 0.00041 1.91962 A17 1.90295 0.00009 0.00015 0.00003 0.00019 1.90314 A18 1.90318 -0.00002 0.00015 -0.00075 -0.00060 1.90258 A19 1.92984 -0.00108 -0.00013 -0.00619 -0.00634 1.92350 A20 1.92956 -0.00109 -0.00013 -0.00632 -0.00647 1.92309 A21 1.89133 0.00109 0.00013 0.00625 0.00636 1.89768 A22 1.92959 -0.00110 -0.00013 -0.00629 -0.00644 1.92315 A23 1.89099 0.00116 0.00013 0.00668 0.00678 1.89777 A24 1.89127 0.00116 0.00013 0.00670 0.00680 1.89807 A25 1.91585 -0.00017 0.00010 -0.00414 -0.00407 1.91178 A26 1.91572 -0.00020 0.00010 -0.00451 -0.00444 1.91129 A27 1.90522 0.00021 -0.00010 0.00472 0.00463 1.90985 A28 1.91611 -0.00018 0.00009 -0.00444 -0.00437 1.91174 A29 1.90532 0.00017 -0.00010 0.00429 0.00420 1.90952 A30 1.90549 0.00018 -0.00010 0.00422 0.00413 1.90963 D1 -3.13651 -0.00023 0.00013 -0.00409 -0.00396 -3.14046 D2 1.03914 0.00023 -0.00012 0.00686 0.00673 1.04587 D3 -1.04875 0.00000 0.00001 0.00153 0.00154 -1.04721 D4 -1.04071 -0.00022 0.00013 -0.00399 -0.00386 -1.04458 D5 3.13493 0.00023 -0.00012 0.00696 0.00683 -3.14143 D6 1.04704 0.00001 0.00000 0.00163 0.00163 1.04867 D7 1.05303 -0.00022 0.00013 -0.00399 -0.00386 1.04918 D8 -1.05451 0.00023 -0.00012 0.00696 0.00683 -1.04768 D9 3.14079 0.00001 0.00000 0.00163 0.00164 -3.14076 D10 3.13539 0.00023 -0.00012 0.00100 0.00087 3.13626 D11 -1.04049 -0.00024 0.00013 -0.00999 -0.00986 -1.05035 D12 1.04770 -0.00003 0.00000 -0.00489 -0.00489 1.04281 D13 -1.05380 0.00022 -0.00012 0.00083 0.00071 -1.05310 D14 1.05350 -0.00025 0.00012 -0.01016 -0.01003 1.04348 D15 -3.14150 -0.00004 0.00000 -0.00506 -0.00506 3.13663 D16 1.03970 0.00024 -0.00012 0.00111 0.00098 1.04068 D17 -3.13618 -0.00023 0.00013 -0.00988 -0.00975 3.13726 D18 -1.04799 -0.00002 0.00000 -0.00478 -0.00478 -1.05277 D19 1.05302 -0.00025 0.00013 -0.00580 -0.00567 1.04735 D20 -1.05437 0.00021 -0.00012 0.00497 0.00484 -1.04953 D21 3.14074 0.00000 0.00000 -0.00017 -0.00017 3.14057 D22 -3.13647 -0.00024 0.00013 -0.00563 -0.00550 3.14122 D23 1.03933 0.00022 -0.00012 0.00514 0.00501 1.04434 D24 -1.04875 0.00001 0.00000 0.00000 0.00000 -1.04875 D25 -1.04077 -0.00022 0.00013 -0.00537 -0.00524 -1.04601 D26 3.13503 0.00023 -0.00012 0.00540 0.00527 3.14030 D27 1.04695 0.00003 0.00000 0.00026 0.00026 1.04721 D28 3.14134 -0.00001 0.00000 0.00219 0.00219 -3.13965 D29 -1.04759 0.00001 0.00000 0.00258 0.00258 -1.04502 D30 1.04714 0.00001 0.00000 0.00230 0.00230 1.04943 D31 -1.04728 -0.00001 0.00000 0.00220 0.00220 -1.04508 D32 1.04697 0.00001 0.00000 0.00258 0.00258 1.04955 D33 -3.14148 0.00001 0.00000 0.00230 0.00230 -3.13918 D34 1.04695 0.00000 0.00000 0.00234 0.00234 1.04929 D35 3.14120 0.00002 0.00000 0.00272 0.00272 -3.13926 D36 -1.04726 0.00001 0.00000 0.00244 0.00244 -1.04481 Item Value Threshold Converged? Maximum Force 0.004102 0.000450 NO RMS Force 0.000865 0.000300 NO Maximum Displacement 0.017407 0.001800 NO RMS Displacement 0.006305 0.001200 NO Predicted change in Energy=-1.208160D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.791749 -0.395773 -0.148582 2 1 0 -2.157137 0.630866 -0.143254 3 1 0 -2.156310 -0.916274 -1.033820 4 1 0 -2.126255 -0.913230 0.750488 5 6 0 0.233212 -1.796706 -0.182588 6 6 0 0.231924 0.336719 1.047344 7 1 0 1.322488 -1.776141 -0.206017 8 1 0 -0.109065 -2.305510 0.718475 9 1 0 -0.148485 -2.308950 -1.065456 10 1 0 -0.115588 -0.185029 1.938961 11 1 0 1.321352 0.342573 1.021919 12 1 0 -0.146208 1.358760 1.044741 13 6 0 0.191635 0.337141 -1.418855 14 1 0 1.281756 0.339425 -1.426316 15 1 0 -0.189853 -0.189170 -2.294040 16 1 0 -0.186546 1.359415 -1.400139 17 7 0 -0.284658 -0.381052 -0.173403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089736 0.000000 3 H 1.089712 1.785147 0.000000 4 H 1.089946 1.784365 1.784564 0.000000 5 C 2.462567 3.407113 2.685065 2.686679 0.000000 6 C 2.462120 2.685453 3.406596 2.685424 2.462566 7 H 3.406933 4.231479 3.677862 3.681487 1.089722 8 H 2.688923 3.682319 3.031786 2.451229 1.089930 9 H 2.683510 3.677997 2.443750 3.026097 1.089744 10 H 2.685473 3.028073 3.679224 2.446533 2.687031 11 H 3.406850 3.679759 4.231418 3.679227 2.685405 12 H 2.685183 2.446425 3.679225 3.028053 3.406942 13 C 2.466692 2.688896 2.689266 3.412051 2.466453 14 H 3.408747 3.682006 3.681186 4.233457 2.685025 15 H 2.685470 3.027961 2.446179 3.680091 2.687264 16 H 2.687704 2.448218 3.031982 3.681382 3.408772 17 N 1.507368 2.128630 2.128347 2.127973 1.507431 6 7 8 9 10 6 C 0.000000 7 H 2.687828 0.000000 8 H 2.684362 1.784450 0.000000 9 H 3.407080 1.785016 1.784369 0.000000 10 H 1.089939 3.033255 2.446644 3.679490 0.000000 11 H 1.089740 2.448832 3.024981 3.680778 1.784412 12 H 1.089752 3.680906 3.678953 4.231434 1.784335 13 C 2.466528 2.686218 3.412067 2.691166 3.412034 14 H 2.687218 2.442624 3.678341 3.031452 3.681401 15 H 3.408709 3.027457 3.682481 2.450429 4.233655 16 H 2.685367 3.678970 4.233934 3.683797 3.679664 17 N 1.507407 2.128440 2.128336 2.128636 2.128166 11 12 13 14 15 11 H 0.000000 12 H 1.785187 0.000000 13 C 2.689548 2.688335 0.000000 14 H 2.448557 3.030552 1.090148 0.000000 15 H 3.682673 3.680414 1.090177 1.788292 0.000000 16 H 3.028876 2.445212 1.090144 1.788008 1.788067 17 N 2.128778 2.128377 1.514532 2.131321 2.131410 16 17 16 H 0.000000 17 N 2.131603 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 0.572227 -0.622061 -1.248930 2 1 0 0.270874 -1.668322 -1.294183 3 1 0 0.191015 -0.086734 -2.118168 4 1 0 1.659305 -0.550242 -1.215974 5 6 0 0.410931 1.449225 0.073187 6 6 0 0.522671 -0.732264 1.210224 7 1 0 -0.010014 1.891786 0.975650 8 1 0 1.498777 1.509752 0.102804 9 1 0 0.034346 1.969600 -0.807117 10 1 0 1.610084 -0.660162 1.227593 11 1 0 0.106285 -0.276322 2.108151 12 1 0 0.221293 -1.777739 1.149291 13 6 0 -1.509164 -0.095125 -0.034548 14 1 0 -1.909374 0.359444 0.871886 15 1 0 -1.873456 0.435528 -0.914427 16 1 0 -1.792936 -1.146477 -0.084993 17 7 0 0.001972 0.000176 -0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6232561 4.6159985 4.6149589 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 213.1110374616 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.695417 -0.326846 0.525172 0.365734 Ang= -91.88 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) = -214.181245695 A.U. after 8 cycles NFock= 8 Conv=0.23D-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 -0.001075227 -0.000132739 0.000239903 2 1 0.000134195 0.000361994 -0.000054737 3 1 0.000092271 -0.000157184 -0.000384551 4 1 0.000141341 -0.000176121 0.000230514 5 6 0.000172188 -0.001018863 0.000205684 6 6 0.000247176 0.000333536 0.000984336 7 1 0.000317746 0.000226619 -0.000026700 8 1 -0.000205399 0.000092175 0.000271532 9 1 -0.000146379 0.000084650 -0.000377646 10 1 -0.000172098 -0.000295465 0.000089365 11 1 0.000316194 -0.000043602 -0.000279249 12 1 -0.000160372 0.000307242 -0.000232394 13 6 -0.000731244 -0.001121144 0.001855367 14 1 -0.000088818 0.000099736 -0.000156134 15 1 0.000124982 0.000111818 -0.000010843 16 1 0.000087694 -0.000028982 -0.000116298 17 7 0.000945751 0.001356329 -0.002238148 ------------------------------------------------------------------- Cartesian Forces: Max 0.002238148 RMS 0.000592723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001928870 RMS 0.000296628 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= -1.39D-04 DEPred=-1.21D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.15D-02 DXNew= 8.4853D-01 1.2449D-01 Trust test= 1.15D+00 RLast= 4.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00233 0.04583 Eigenvalues --- 0.04745 0.04752 0.05796 0.05797 0.05801 Eigenvalues --- 0.05803 0.05806 0.05812 0.05850 0.05852 Eigenvalues --- 0.13111 0.14382 0.14400 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16014 0.17140 0.23723 Eigenvalues --- 0.30945 0.30948 0.31903 0.31906 0.31908 Eigenvalues --- 0.31925 0.31926 0.31926 0.31927 0.31927 Eigenvalues --- 0.33117 0.36279 0.37230 0.37239 0.37503 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.65329270D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19347 -0.19347 Iteration 1 RMS(Cart)= 0.00471483 RMS(Int)= 0.00001892 Iteration 2 RMS(Cart)= 0.00001943 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05930 0.00030 -0.00034 0.00091 0.00057 2.05988 R2 2.05926 0.00036 -0.00035 0.00113 0.00078 2.06004 R3 2.05970 0.00023 -0.00046 0.00070 0.00024 2.05994 R4 2.84851 0.00071 0.00245 0.00198 0.00442 2.85294 R5 2.05928 0.00032 -0.00034 0.00100 0.00066 2.05994 R6 2.05967 0.00024 -0.00046 0.00075 0.00029 2.05996 R7 2.05932 0.00032 -0.00035 0.00100 0.00065 2.05997 R8 2.84863 0.00062 0.00245 0.00165 0.00411 2.85274 R9 2.05969 0.00027 -0.00047 0.00085 0.00038 2.06006 R10 2.05931 0.00032 -0.00033 0.00101 0.00068 2.05999 R11 2.05933 0.00034 -0.00034 0.00108 0.00074 2.06007 R12 2.84859 0.00068 0.00241 0.00187 0.00428 2.85286 R13 2.06008 -0.00009 0.00021 -0.00012 0.00009 2.06017 R14 2.06014 -0.00009 0.00022 -0.00013 0.00009 2.06023 R15 2.06007 -0.00006 0.00020 -0.00002 0.00018 2.06025 R16 2.86205 -0.00193 -0.00082 -0.00812 -0.00894 2.85311 A1 1.91962 0.00021 0.00004 0.00131 0.00134 1.92096 A2 1.91806 0.00027 0.00027 0.00235 0.00262 1.92068 A3 1.90299 -0.00028 0.00003 -0.00229 -0.00226 1.90073 A4 1.91841 0.00024 0.00034 0.00195 0.00229 1.92070 A5 1.90263 -0.00024 -0.00007 -0.00205 -0.00213 1.90050 A6 1.90188 -0.00021 -0.00061 -0.00137 -0.00198 1.89989 A7 1.91824 0.00025 0.00030 0.00211 0.00240 1.92063 A8 1.91938 0.00021 0.00003 0.00125 0.00127 1.92065 A9 1.90267 -0.00023 -0.00009 -0.00194 -0.00203 1.90064 A10 1.91808 0.00028 0.00032 0.00241 0.00273 1.92081 A11 1.90231 -0.00026 -0.00056 -0.00170 -0.00227 1.90005 A12 1.90291 -0.00027 0.00000 -0.00223 -0.00223 1.90068 A13 1.91814 0.00027 0.00030 0.00225 0.00255 1.92070 A14 1.91800 0.00026 0.00028 0.00250 0.00279 1.92079 A15 1.90210 -0.00021 -0.00060 -0.00123 -0.00183 1.90027 A16 1.91962 0.00020 0.00008 0.00092 0.00099 1.92062 A17 1.90314 -0.00030 0.00004 -0.00266 -0.00263 1.90051 A18 1.90258 -0.00023 -0.00012 -0.00188 -0.00200 1.90059 A19 1.92350 -0.00017 -0.00123 -0.00092 -0.00215 1.92136 A20 1.92309 -0.00017 -0.00125 -0.00085 -0.00211 1.92098 A21 1.89768 0.00022 0.00123 0.00117 0.00239 1.90007 A22 1.92315 -0.00013 -0.00125 -0.00049 -0.00174 1.92141 A23 1.89777 0.00014 0.00131 0.00059 0.00189 1.89967 A24 1.89807 0.00013 0.00132 0.00056 0.00187 1.89994 A25 1.91178 -0.00006 -0.00079 -0.00081 -0.00160 1.91017 A26 1.91129 0.00005 -0.00086 0.00050 -0.00036 1.91092 A27 1.90985 0.00000 0.00090 -0.00005 0.00084 1.91070 A28 1.91174 -0.00001 -0.00085 -0.00008 -0.00093 1.91081 A29 1.90952 0.00005 0.00081 0.00028 0.00110 1.91061 A30 1.90963 -0.00002 0.00080 0.00016 0.00096 1.91058 D1 -3.14046 0.00000 -0.00077 -0.00463 -0.00539 3.13733 D2 1.04587 0.00003 0.00130 -0.00434 -0.00304 1.04283 D3 -1.04721 0.00002 0.00030 -0.00481 -0.00451 -1.05172 D4 -1.04458 -0.00005 -0.00075 -0.00563 -0.00638 -1.05096 D5 -3.14143 -0.00002 0.00132 -0.00535 -0.00403 3.13772 D6 1.04867 -0.00003 0.00032 -0.00582 -0.00550 1.04317 D7 1.04918 -0.00003 -0.00075 -0.00530 -0.00605 1.04313 D8 -1.04768 0.00000 0.00132 -0.00502 -0.00370 -1.05138 D9 -3.14076 -0.00001 0.00032 -0.00549 -0.00517 3.13726 D10 3.13626 -0.00001 0.00017 0.01029 0.01046 -3.13646 D11 -1.05035 0.00000 -0.00191 0.01037 0.00846 -1.04189 D12 1.04281 0.00000 -0.00095 0.01068 0.00974 1.05254 D13 -1.05310 0.00001 0.00014 0.01068 0.01082 -1.04228 D14 1.04348 0.00002 -0.00194 0.01076 0.00882 1.05230 D15 3.13663 0.00002 -0.00098 0.01107 0.01009 -3.13646 D16 1.04068 0.00004 0.00019 0.01127 0.01146 1.05214 D17 3.13726 0.00005 -0.00189 0.01135 0.00946 -3.13647 D18 -1.05277 0.00005 -0.00092 0.01166 0.01074 -1.04204 D19 1.04735 0.00000 -0.00110 0.00460 0.00350 1.05085 D20 -1.04953 0.00005 0.00094 0.00533 0.00626 -1.04326 D21 3.14057 0.00001 -0.00003 0.00494 0.00490 -3.13771 D22 3.14122 0.00002 -0.00106 0.00501 0.00395 -3.13802 D23 1.04434 0.00007 0.00097 0.00574 0.00671 1.05105 D24 -1.04875 0.00003 0.00000 0.00535 0.00535 -1.04340 D25 -1.04601 -0.00006 -0.00101 0.00341 0.00240 -1.04362 D26 3.14030 0.00000 0.00102 0.00414 0.00516 -3.13773 D27 1.04721 -0.00004 0.00005 0.00375 0.00380 1.05100 D28 -3.13965 0.00002 0.00042 -0.00366 -0.00323 3.14030 D29 -1.04502 -0.00002 0.00050 -0.00450 -0.00401 -1.04902 D30 1.04943 -0.00002 0.00044 -0.00433 -0.00389 1.04554 D31 -1.04508 0.00002 0.00043 -0.00373 -0.00330 -1.04838 D32 1.04955 -0.00003 0.00050 -0.00458 -0.00408 1.04548 D33 -3.13918 -0.00002 0.00045 -0.00441 -0.00396 3.14004 D34 1.04929 0.00003 0.00045 -0.00364 -0.00319 1.04610 D35 -3.13926 -0.00002 0.00053 -0.00449 -0.00397 3.13996 D36 -1.04481 -0.00002 0.00047 -0.00432 -0.00385 -1.04866 Item Value Threshold Converged? Maximum Force 0.001929 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.019492 0.001800 NO RMS Displacement 0.004717 0.001200 NO Predicted change in Energy=-2.135243D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.793417 -0.395235 -0.148064 2 1 0 -2.156862 0.632385 -0.138533 3 1 0 -2.156910 -0.912237 -1.036297 4 1 0 -2.124639 -0.917075 0.749841 5 6 0 0.232836 -1.798328 -0.182110 6 6 0 0.234075 0.338337 1.047829 7 1 0 1.322610 -1.776915 -0.196098 8 1 0 -0.119380 -2.306477 0.715670 9 1 0 -0.142334 -2.306272 -1.070668 10 1 0 -0.110398 -0.187647 1.938379 11 1 0 1.323702 0.346854 1.016896 12 1 0 -0.147753 1.359424 1.045642 13 6 0 0.190251 0.334911 -1.417123 14 1 0 1.280395 0.341305 -1.425695 15 1 0 -0.187968 -0.192689 -2.293010 16 1 0 -0.189676 1.356704 -1.402451 17 7 0 -0.284021 -0.379981 -0.174750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090039 0.000000 3 H 1.090126 1.786571 0.000000 4 H 1.090072 1.786357 1.786436 0.000000 5 C 2.464859 3.408947 2.688062 2.683809 0.000000 6 C 2.465565 2.685236 3.409446 2.688566 2.465378 7 H 3.408954 4.232583 3.682480 3.676636 1.090074 8 H 2.683520 3.676670 3.027345 2.439809 1.090083 9 H 2.688743 3.682785 2.450109 3.028805 1.090090 10 H 2.688660 3.028866 3.682653 2.449868 2.684879 11 H 3.409437 3.678433 4.232679 3.682375 2.688756 12 H 2.685511 2.442821 3.678535 3.029525 3.409343 13 C 2.465474 2.689278 2.685064 3.409093 2.465316 14 H 3.409275 3.681881 3.679411 4.232107 2.687362 15 H 2.686872 3.032994 2.444138 3.678909 2.685340 16 H 2.686031 2.447845 3.025256 3.680558 3.409102 17 N 1.509709 2.129255 2.129148 2.128665 1.509604 6 7 8 9 10 6 C 0.000000 7 H 2.684503 0.000000 8 H 2.688922 1.786363 0.000000 9 H 3.409351 1.786380 1.786486 0.000000 10 H 1.090138 3.022462 2.446332 3.680212 0.000000 11 H 1.090099 2.445762 3.035356 3.680525 1.786467 12 H 1.090144 3.679743 3.680831 4.232745 1.786562 13 C 2.465344 2.689414 3.409049 2.684492 3.409230 14 H 2.685724 2.449601 3.681789 3.026527 3.678463 15 H 3.409004 3.031280 3.677630 2.442015 4.232103 16 H 2.687100 3.682644 4.232053 3.678277 3.681365 17 N 1.509669 2.129118 2.128695 2.129165 2.128955 11 12 13 14 15 11 H 0.000000 12 H 1.786422 0.000000 13 C 2.685015 2.688695 0.000000 14 H 2.442981 3.030458 1.090197 0.000000 15 H 3.678550 3.682019 1.090224 1.787030 0.000000 16 H 3.027103 2.448453 1.090239 1.786809 1.787097 17 N 2.129103 2.129190 1.509800 2.128970 2.128692 16 17 16 H 0.000000 17 N 2.128902 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 0.954462 -0.340255 -1.119066 2 1 0 0.434558 -0.234278 -2.071250 3 1 0 1.803448 0.342355 -1.078541 4 1 0 1.294843 -1.367938 -0.991530 5 6 0 0.706270 -0.148711 1.325774 6 6 0 -1.184760 -0.934657 -0.046955 7 1 0 0.008054 0.093792 2.126991 8 1 0 1.049968 -1.178077 1.428524 9 1 0 1.556124 0.533476 1.351548 10 1 0 -0.830997 -1.958779 0.073160 11 1 0 -1.868853 -0.678292 0.762126 12 1 0 -1.685113 -0.822429 -1.008967 13 6 0 -0.475974 1.423903 -0.159814 14 1 0 -1.165007 1.658499 0.651806 15 1 0 0.386586 2.089647 -0.122884 16 1 0 -0.982679 1.520456 -1.120307 17 7 0 -0.000131 -0.000016 -0.000044 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6170997 4.6161335 4.6155169 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 213.0682821954 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.700568 -0.403869 0.314912 0.496916 Ang= -91.05 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) = -214.181274647 A.U. after 7 cycles NFock= 7 Conv=0.99D-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 0.000213895 -0.000062422 0.000043126 2 1 0.000004967 0.000084429 -0.000046550 3 1 -0.000040270 -0.000035989 -0.000018810 4 1 -0.000070319 -0.000005265 0.000055585 5 6 -0.000048277 0.000182226 0.000081361 6 6 -0.000129969 -0.000114419 -0.000011702 7 1 0.000058596 0.000037782 -0.000048551 8 1 0.000014989 -0.000072743 0.000033672 9 1 -0.000038289 -0.000057929 -0.000038330 10 1 -0.000035005 -0.000005590 0.000000440 11 1 0.000030300 -0.000034480 -0.000038756 12 1 0.000003521 0.000000308 -0.000053530 13 6 -0.000187725 -0.000142084 0.000241138 14 1 -0.000005705 0.000019686 -0.000037569 15 1 0.000081979 0.000129804 -0.000033329 16 1 0.000049854 -0.000028516 -0.000035245 17 7 0.000097458 0.000105203 -0.000092949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241138 RMS 0.000082388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202229 RMS 0.000053914 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= -2.90D-05 DEPred=-2.14D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 4.15D-02 DXNew= 8.4853D-01 1.2456D-01 Trust test= 1.36D+00 RLast= 4.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00230 0.00266 0.04461 Eigenvalues --- 0.04732 0.04763 0.05785 0.05821 0.05823 Eigenvalues --- 0.05825 0.05825 0.05827 0.05830 0.05836 Eigenvalues --- 0.11884 0.14385 0.14402 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16228 0.17409 0.24092 Eigenvalues --- 0.30945 0.30985 0.31905 0.31907 0.31910 Eigenvalues --- 0.31926 0.31926 0.31926 0.31927 0.31946 Eigenvalues --- 0.32969 0.36448 0.37235 0.37237 0.37494 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.02706358D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90263 0.14364 -0.04627 Iteration 1 RMS(Cart)= 0.00419468 RMS(Int)= 0.00001224 Iteration 2 RMS(Cart)= 0.00001267 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05988 0.00008 -0.00014 0.00039 0.00025 2.06013 R2 2.06004 0.00004 -0.00016 0.00033 0.00017 2.06021 R3 2.05994 0.00007 -0.00013 0.00033 0.00020 2.06014 R4 2.85294 -0.00011 0.00015 -0.00003 0.00013 2.85306 R5 2.05994 0.00006 -0.00015 0.00035 0.00021 2.06015 R6 2.05996 0.00006 -0.00014 0.00031 0.00017 2.06013 R7 2.05997 0.00007 -0.00015 0.00038 0.00023 2.06020 R8 2.85274 -0.00009 0.00019 -0.00003 0.00015 2.85289 R9 2.06006 0.00001 -0.00015 0.00019 0.00004 2.06010 R10 2.05999 0.00003 -0.00015 0.00028 0.00014 2.06013 R11 2.06007 0.00000 -0.00015 0.00021 0.00005 2.06013 R12 2.85286 -0.00020 0.00016 -0.00032 -0.00016 2.85270 R13 2.06017 -0.00001 0.00004 -0.00004 0.00000 2.06018 R14 2.06023 -0.00006 0.00004 -0.00017 -0.00013 2.06010 R15 2.06025 -0.00005 0.00003 -0.00012 -0.00009 2.06017 R16 2.85311 -0.00014 0.00067 -0.00190 -0.00123 2.85188 A1 1.92096 0.00000 -0.00012 0.00007 -0.00006 1.92090 A2 1.92068 0.00000 -0.00019 0.00042 0.00023 1.92092 A3 1.90073 -0.00007 0.00023 -0.00091 -0.00068 1.90006 A4 1.92070 -0.00004 -0.00014 0.00028 0.00013 1.92083 A5 1.90050 0.00004 0.00019 -0.00017 0.00002 1.90052 A6 1.89989 0.00008 0.00005 0.00029 0.00034 1.90023 A7 1.92063 0.00000 -0.00016 0.00046 0.00029 1.92093 A8 1.92065 0.00000 -0.00012 0.00010 -0.00001 1.92064 A9 1.90064 -0.00007 0.00018 -0.00079 -0.00061 1.90002 A10 1.92081 -0.00005 -0.00019 0.00026 0.00007 1.92088 A11 1.90005 0.00009 0.00009 0.00027 0.00036 1.90041 A12 1.90068 0.00002 0.00022 -0.00032 -0.00010 1.90058 A13 1.92070 0.00004 -0.00018 0.00070 0.00053 1.92122 A14 1.92079 0.00003 -0.00020 0.00071 0.00051 1.92129 A15 1.90027 0.00000 0.00003 -0.00012 -0.00008 1.90019 A16 1.92062 0.00004 -0.00008 0.00027 0.00019 1.92080 A17 1.90051 -0.00007 0.00027 -0.00090 -0.00063 1.89988 A18 1.90059 -0.00006 0.00017 -0.00070 -0.00053 1.90005 A19 1.92136 -0.00009 -0.00008 -0.00058 -0.00066 1.92069 A20 1.92098 -0.00005 -0.00009 -0.00056 -0.00066 1.92032 A21 1.90007 0.00002 0.00006 0.00023 0.00028 1.90036 A22 1.92141 -0.00010 -0.00013 -0.00046 -0.00059 1.92081 A23 1.89967 0.00019 0.00013 0.00121 0.00134 1.90100 A24 1.89994 0.00003 0.00013 0.00021 0.00034 1.90028 A25 1.91017 0.00004 -0.00003 0.00031 0.00027 1.91045 A26 1.91092 -0.00003 -0.00017 -0.00025 -0.00043 1.91050 A27 1.91070 0.00000 0.00013 0.00008 0.00021 1.91091 A28 1.91081 -0.00002 -0.00011 -0.00024 -0.00035 1.91046 A29 1.91061 0.00001 0.00009 0.00029 0.00038 1.91099 A30 1.91058 0.00000 0.00010 -0.00018 -0.00008 1.91050 D1 3.13733 0.00001 0.00034 0.00723 0.00757 -3.13828 D2 1.04283 0.00003 0.00061 0.00749 0.00810 1.05093 D3 -1.05172 0.00004 0.00051 0.00782 0.00833 -1.04339 D4 -1.05096 -0.00001 0.00044 0.00667 0.00712 -1.04384 D5 3.13772 0.00001 0.00071 0.00693 0.00764 -3.13782 D6 1.04317 0.00002 0.00061 0.00726 0.00787 1.05105 D7 1.04313 0.00001 0.00041 0.00708 0.00749 1.05062 D8 -1.05138 0.00003 0.00068 0.00734 0.00802 -1.04336 D9 3.13726 0.00004 0.00058 0.00767 0.00825 -3.13768 D10 -3.13646 -0.00002 -0.00098 -0.00548 -0.00646 3.14026 D11 -1.04189 -0.00004 -0.00128 -0.00575 -0.00703 -1.04892 D12 1.05254 -0.00004 -0.00117 -0.00594 -0.00712 1.04543 D13 -1.04228 0.00000 -0.00102 -0.00523 -0.00625 -1.04853 D14 1.05230 -0.00003 -0.00132 -0.00550 -0.00683 1.04547 D15 -3.13646 -0.00003 -0.00122 -0.00570 -0.00691 3.13981 D16 1.05214 0.00001 -0.00107 -0.00495 -0.00602 1.04612 D17 -3.13647 -0.00001 -0.00137 -0.00522 -0.00659 3.14013 D18 -1.04204 -0.00002 -0.00127 -0.00541 -0.00668 -1.04872 D19 1.05085 0.00000 -0.00060 -0.00478 -0.00538 1.04547 D20 -1.04326 -0.00002 -0.00039 -0.00485 -0.00524 -1.04850 D21 -3.13771 -0.00002 -0.00049 -0.00495 -0.00543 3.14004 D22 -3.13802 0.00001 -0.00064 -0.00453 -0.00517 3.14000 D23 1.05105 -0.00001 -0.00042 -0.00460 -0.00502 1.04603 D24 -1.04340 -0.00001 -0.00052 -0.00470 -0.00522 -1.04862 D25 -1.04362 -0.00002 -0.00048 -0.00515 -0.00563 -1.04924 D26 -3.13773 -0.00003 -0.00026 -0.00523 -0.00548 3.13997 D27 1.05100 -0.00003 -0.00036 -0.00532 -0.00568 1.04532 D28 3.14030 -0.00003 0.00042 0.00066 0.00108 3.14138 D29 -1.04902 0.00001 0.00051 0.00126 0.00177 -1.04725 D30 1.04554 0.00000 0.00049 0.00104 0.00152 1.04707 D31 -1.04838 -0.00002 0.00042 0.00081 0.00123 -1.04715 D32 1.04548 0.00003 0.00052 0.00141 0.00193 1.04740 D33 3.14004 0.00001 0.00049 0.00119 0.00168 -3.14147 D34 1.04610 -0.00001 0.00042 0.00109 0.00151 1.04760 D35 3.13996 0.00004 0.00051 0.00169 0.00220 -3.14103 D36 -1.04866 0.00002 0.00049 0.00146 0.00195 -1.04671 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.014602 0.001800 NO RMS Displacement 0.004195 0.001200 NO Predicted change in Energy=-2.484841D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.793535 -0.395831 -0.148349 2 1 0 -2.156752 0.632053 -0.146260 3 1 0 -2.156779 -0.918990 -1.033185 4 1 0 -2.125026 -0.911402 0.753198 5 6 0 0.233587 -1.798282 -0.182880 6 6 0 0.233163 0.337265 1.048383 7 1 0 1.323339 -1.775597 -0.203492 8 1 0 -0.112921 -2.305424 0.717797 9 1 0 -0.146375 -2.307899 -1.068591 10 1 0 -0.116021 -0.186616 1.938366 11 1 0 1.322956 0.341375 1.019951 12 1 0 -0.144777 1.359817 1.043494 13 6 0 0.190134 0.335927 -1.415912 14 1 0 1.280278 0.341693 -1.425077 15 1 0 -0.188189 -0.189008 -2.293271 16 1 0 -0.188494 1.358130 -1.399725 17 7 0 -0.284076 -0.380146 -0.174987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090172 0.000000 3 H 1.090218 1.786720 0.000000 4 H 1.090178 1.786697 1.786681 0.000000 5 C 2.465216 3.409045 2.685149 2.688096 0.000000 6 C 2.465179 2.688079 3.409241 2.684653 2.465070 7 H 3.409061 4.232149 3.678775 3.681482 1.090183 8 H 2.687233 3.681387 3.027457 2.448085 1.090174 9 H 2.686259 3.679079 2.443777 3.030541 1.090213 10 H 2.685555 3.029929 3.678475 2.442548 2.686890 11 H 3.408947 3.681427 4.232309 3.678205 2.685454 12 H 2.687228 2.448101 3.681536 3.027225 3.408921 13 C 2.465184 2.684693 2.688736 3.408935 2.465179 14 H 3.409150 3.678703 3.681884 4.232166 2.686654 15 H 2.687118 3.026390 2.448681 3.681599 2.687268 16 H 2.686723 2.443849 3.032124 3.679132 3.409077 17 N 1.509776 2.128916 2.129289 2.129051 1.509685 6 7 8 9 10 6 C 0.000000 7 H 2.686980 0.000000 8 H 2.685678 1.786710 0.000000 9 H 3.409182 1.786561 1.786703 0.000000 10 H 1.090160 3.030540 2.445229 3.680021 0.000000 11 H 1.090171 2.445073 3.026316 3.679619 1.786873 12 H 1.090172 3.679831 3.679821 4.232380 1.786919 13 C 2.464672 2.685638 3.409002 2.687692 3.408514 14 H 2.685977 2.444799 3.679693 3.030307 3.679879 15 H 3.408982 3.028062 3.681224 2.447711 4.232253 16 H 2.685740 3.679247 4.232167 3.681195 3.678906 17 N 1.509586 2.128821 2.129097 2.129254 2.128839 11 12 13 14 15 11 H 0.000000 12 H 1.786622 0.000000 13 C 2.686400 2.684994 0.000000 14 H 2.445400 3.026747 1.090198 0.000000 15 H 3.679987 3.678959 1.090158 1.786562 0.000000 16 H 3.028713 2.443610 1.090193 1.786359 1.786634 17 N 2.128620 2.128748 1.509150 2.128611 2.129051 16 17 16 H 0.000000 17 N 2.128550 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 0.939774 1.178121 0.090164 2 1 0 0.375571 2.093629 -0.088711 3 1 0 1.383238 1.200677 1.085858 4 1 0 1.719175 1.065855 -0.663770 5 6 0 0.767173 -1.275801 0.250666 6 6 0 -0.617904 -0.046627 -1.376375 7 1 0 0.079649 -2.119291 0.184824 8 1 0 1.549125 -1.371017 -0.502968 9 1 0 1.210314 -1.231723 1.245778 10 1 0 0.176331 -0.149299 -2.116036 11 1 0 -1.292820 -0.901022 -1.430891 12 1 0 -1.170439 0.877665 -1.546271 13 6 0 -1.088786 0.144339 1.035348 14 1 0 -1.761287 -0.710554 0.961648 15 1 0 -0.633235 0.177209 2.025215 16 1 0 -1.636372 1.067609 0.844976 17 7 0 -0.000113 0.000010 0.000218 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175366 4.6171678 4.6162048 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 213.0805213168 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.696431 -0.676339 0.145343 -0.190853 Ang= -91.72 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) = -214.181264831 A.U. after 7 cycles NFock= 7 Conv=0.33D-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 0.000149622 0.000024978 -0.000003810 2 1 -0.000024202 -0.000008484 -0.000006880 3 1 0.000014596 0.000045369 0.000018772 4 1 0.000044502 0.000001291 -0.000030465 5 6 -0.000006876 0.000158551 -0.000014230 6 6 -0.000004712 -0.000040169 -0.000141219 7 1 -0.000003973 -0.000033425 0.000019754 8 1 -0.000021242 -0.000035595 -0.000021774 9 1 0.000003627 -0.000003669 0.000027596 10 1 0.000014135 0.000047734 0.000015428 11 1 -0.000007007 0.000018956 0.000073411 12 1 -0.000002171 -0.000017507 0.000047384 13 6 0.000055022 0.000048232 0.000019197 14 1 0.000025101 0.000015037 -0.000059990 15 1 -0.000022366 -0.000037650 0.000005201 16 1 0.000006448 -0.000013872 -0.000028420 17 7 -0.000220505 -0.000169777 0.000080045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220505 RMS 0.000060847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185528 RMS 0.000037964 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= 9.82D-06 DEPred=-2.48D-06 R=-3.95D+00 Trust test=-3.95D+00 RLast= 3.53D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00224 0.00230 0.00231 0.00346 0.04427 Eigenvalues --- 0.04730 0.04798 0.05780 0.05820 0.05823 Eigenvalues --- 0.05825 0.05826 0.05828 0.05836 0.06038 Eigenvalues --- 0.11908 0.14385 0.14428 0.15934 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.17045 0.17978 0.24323 Eigenvalues --- 0.30927 0.31414 0.31875 0.31907 0.31912 Eigenvalues --- 0.31916 0.31926 0.31926 0.31927 0.32045 Eigenvalues --- 0.33591 0.35565 0.37227 0.37267 0.37597 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.70203018D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72023 0.24589 0.03073 0.00316 Iteration 1 RMS(Cart)= 0.00114697 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06013 0.00000 -0.00008 0.00010 0.00001 2.06014 R2 2.06021 -0.00004 -0.00007 -0.00002 -0.00009 2.06013 R3 2.06014 -0.00004 -0.00006 0.00000 -0.00005 2.06008 R4 2.85306 -0.00019 -0.00023 -0.00036 -0.00058 2.85248 R5 2.06015 0.00000 -0.00007 0.00008 0.00001 2.06016 R6 2.06013 0.00000 -0.00005 0.00008 0.00003 2.06016 R7 2.06020 -0.00002 -0.00008 0.00005 -0.00003 2.06017 R8 2.85289 -0.00009 -0.00022 -0.00013 -0.00035 2.85254 R9 2.06010 -0.00001 -0.00002 0.00000 -0.00002 2.06009 R10 2.06013 -0.00001 -0.00006 0.00005 -0.00001 2.06012 R11 2.06013 -0.00002 -0.00003 0.00000 -0.00004 2.06009 R12 2.85270 0.00000 -0.00014 -0.00003 -0.00017 2.85254 R13 2.06018 0.00002 -0.00001 0.00003 0.00003 2.06020 R14 2.06010 0.00002 0.00003 -0.00001 0.00002 2.06012 R15 2.06017 -0.00001 0.00002 -0.00006 -0.00005 2.06012 R16 2.85188 0.00008 0.00066 -0.00027 0.00039 2.85227 A1 1.92090 -0.00002 -0.00003 -0.00011 -0.00014 1.92076 A2 1.92092 0.00001 -0.00016 0.00017 0.00001 1.92093 A3 1.90006 0.00005 0.00027 0.00002 0.00028 1.90034 A4 1.92083 0.00002 -0.00012 0.00010 -0.00002 1.92081 A5 1.90052 0.00000 0.00007 -0.00002 0.00004 1.90056 A6 1.90023 -0.00006 -0.00002 -0.00017 -0.00019 1.90005 A7 1.92093 -0.00003 -0.00017 0.00007 -0.00010 1.92083 A8 1.92064 -0.00001 -0.00004 -0.00003 -0.00007 1.92057 A9 1.90002 0.00004 0.00024 0.00003 0.00027 1.90030 A10 1.92088 -0.00003 -0.00012 -0.00023 -0.00035 1.92053 A11 1.90041 0.00003 -0.00001 0.00025 0.00023 1.90064 A12 1.90058 0.00000 0.00010 -0.00008 0.00002 1.90060 A13 1.92122 -0.00006 -0.00024 -0.00007 -0.00031 1.92091 A14 1.92129 -0.00006 -0.00024 -0.00021 -0.00045 1.92084 A15 1.90019 0.00004 0.00009 0.00008 0.00017 1.90036 A16 1.92080 -0.00004 -0.00009 0.00000 -0.00008 1.92072 A17 1.89988 0.00010 0.00027 0.00027 0.00054 1.90042 A18 1.90005 0.00003 0.00022 -0.00007 0.00015 1.90021 A19 1.92069 -0.00002 0.00028 -0.00035 -0.00007 1.92062 A20 1.92032 -0.00004 0.00028 -0.00022 0.00006 1.92038 A21 1.90036 0.00010 -0.00018 0.00065 0.00047 1.90083 A22 1.92081 0.00000 0.00025 -0.00034 -0.00010 1.92072 A23 1.90100 -0.00008 -0.00046 0.00001 -0.00045 1.90056 A24 1.90028 0.00003 -0.00018 0.00027 0.00009 1.90038 A25 1.91045 0.00002 -0.00001 0.00010 0.00009 1.91054 A26 1.91050 -0.00002 0.00015 -0.00026 -0.00011 1.91038 A27 1.91091 -0.00001 -0.00010 -0.00004 -0.00015 1.91076 A28 1.91046 0.00001 0.00014 0.00000 0.00014 1.91060 A29 1.91099 -0.00002 -0.00016 0.00002 -0.00014 1.91085 A30 1.91050 0.00003 -0.00002 0.00019 0.00017 1.91067 D1 -3.13828 0.00000 -0.00192 -0.00005 -0.00198 -3.14025 D2 1.05093 0.00000 -0.00218 0.00005 -0.00214 1.04879 D3 -1.04339 -0.00002 -0.00218 0.00000 -0.00218 -1.04557 D4 -1.04384 0.00000 -0.00176 -0.00018 -0.00195 -1.04579 D5 -3.13782 0.00000 -0.00202 -0.00008 -0.00211 -3.13993 D6 1.05105 -0.00002 -0.00202 -0.00013 -0.00215 1.04890 D7 1.05062 -0.00001 -0.00188 -0.00017 -0.00205 1.04857 D8 -1.04336 -0.00001 -0.00214 -0.00007 -0.00221 -1.04557 D9 -3.13768 -0.00003 -0.00214 -0.00012 -0.00226 -3.13993 D10 3.14026 0.00001 0.00145 0.00063 0.00208 -3.14084 D11 -1.04892 -0.00001 0.00171 0.00037 0.00208 -1.04683 D12 1.04543 0.00002 0.00168 0.00061 0.00229 1.04771 D13 -1.04853 0.00002 0.00138 0.00088 0.00226 -1.04627 D14 1.04547 0.00001 0.00164 0.00062 0.00226 1.04773 D15 3.13981 0.00003 0.00161 0.00086 0.00247 -3.14090 D16 1.04612 0.00000 0.00129 0.00070 0.00199 1.04811 D17 3.14013 -0.00001 0.00155 0.00044 0.00199 -3.14106 D18 -1.04872 0.00001 0.00152 0.00068 0.00220 -1.04652 D19 1.04547 0.00000 0.00140 -0.00166 -0.00026 1.04522 D20 -1.04850 -0.00001 0.00124 -0.00162 -0.00039 -1.04889 D21 3.14004 -0.00001 0.00135 -0.00176 -0.00040 3.13964 D22 3.14000 0.00000 0.00133 -0.00154 -0.00022 3.13978 D23 1.04603 -0.00001 0.00116 -0.00151 -0.00034 1.04568 D24 -1.04862 -0.00001 0.00128 -0.00164 -0.00036 -1.04898 D25 -1.04924 0.00002 0.00151 -0.00142 0.00009 -1.04915 D26 3.13997 0.00001 0.00134 -0.00138 -0.00003 3.13993 D27 1.04532 0.00002 0.00146 -0.00151 -0.00005 1.04527 D28 3.14138 0.00001 -0.00020 0.00058 0.00038 -3.14142 D29 -1.04725 0.00001 -0.00037 0.00069 0.00032 -1.04693 D30 1.04707 0.00002 -0.00030 0.00081 0.00051 1.04758 D31 -1.04715 0.00000 -0.00024 0.00055 0.00031 -1.04684 D32 1.04740 0.00000 -0.00041 0.00065 0.00024 1.04765 D33 -3.14147 0.00002 -0.00034 0.00078 0.00044 -3.14103 D34 1.04760 -0.00003 -0.00032 0.00030 -0.00002 1.04759 D35 -3.14103 -0.00003 -0.00049 0.00041 -0.00008 -3.14111 D36 -1.04671 -0.00001 -0.00042 0.00053 0.00011 -1.04660 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.004249 0.001800 NO RMS Displacement 0.001147 0.001200 YES Predicted change in Energy=-4.280573D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.793180 -0.395748 -0.148099 2 1 0 -2.156579 0.632072 -0.144012 3 1 0 -2.156615 -0.917187 -1.033814 4 1 0 -2.124417 -0.913077 0.752501 5 6 0 0.233595 -1.798130 -0.182713 6 6 0 0.233186 0.337477 1.048248 7 1 0 1.323394 -1.775721 -0.201289 8 1 0 -0.114618 -2.306119 0.716846 9 1 0 -0.144776 -2.307226 -1.069384 10 1 0 -0.116133 -0.185907 1.938458 11 1 0 1.322990 0.341671 1.020438 12 1 0 -0.144733 1.360016 1.043307 13 6 0 0.189966 0.335644 -1.416286 14 1 0 1.280117 0.341324 -1.426335 15 1 0 -0.189033 -0.189690 -2.293124 16 1 0 -0.188623 1.357840 -1.400403 17 7 0 -0.284030 -0.380177 -0.174881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090180 0.000000 3 H 1.090172 1.786604 0.000000 4 H 1.090150 1.786689 1.786611 0.000000 5 C 2.464891 3.408858 2.685804 2.686664 0.000000 6 C 2.464756 2.686866 3.408858 2.685077 2.464971 7 H 3.408839 4.232134 3.679761 3.679846 1.090187 8 H 2.686115 3.680170 3.027160 2.445635 1.090189 9 H 2.686958 3.680100 2.445602 3.030164 1.090197 10 H 2.685189 3.028067 3.678688 2.443046 2.687181 11 H 3.408779 3.680717 4.232296 3.678423 2.685721 12 H 2.686919 2.446866 3.680728 3.028311 3.408833 13 C 2.464975 2.685671 2.687437 3.408711 2.465075 14 H 3.409152 3.679643 3.680904 4.232222 2.686832 15 H 2.686425 3.027410 2.446731 3.680331 2.686918 16 H 2.686623 2.445018 3.030368 3.679587 3.408985 17 N 1.509468 2.128860 2.129019 2.128625 1.509499 6 7 8 9 10 6 C 0.000000 7 H 2.686169 0.000000 8 H 2.686893 1.786665 0.000000 9 H 3.409058 1.786508 1.786486 0.000000 10 H 1.090151 3.029565 2.446965 3.680752 0.000000 11 H 1.090167 2.444579 3.028147 3.679449 1.786665 12 H 1.090153 3.679303 3.680765 4.232272 1.786614 13 C 2.464913 2.686771 3.409096 2.686476 3.408815 14 H 2.686939 2.446321 3.680688 3.028622 3.680940 15 H 3.408950 3.029638 3.680317 2.446110 4.232212 16 H 2.686066 3.680118 4.232354 3.680245 3.679185 17 N 1.509498 2.128861 2.129115 2.129095 2.128881 11 12 13 14 15 11 H 0.000000 12 H 1.786550 0.000000 13 C 2.687266 2.685323 0.000000 14 H 2.447148 3.027716 1.090212 0.000000 15 H 3.680795 3.679039 1.090166 1.786534 0.000000 16 H 3.029528 2.444105 1.090168 1.786386 1.786561 17 N 2.128935 2.128769 1.509357 2.129145 2.128912 16 17 16 H 0.000000 17 N 2.128782 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 0.350947 0.800738 1.230432 2 1 0 -0.460183 1.498114 1.440732 3 1 0 0.484033 0.118059 2.069904 4 1 0 1.275208 1.347649 1.043196 5 6 0 1.114438 -0.972257 -0.302298 6 6 0 -0.185065 0.933408 -1.171674 7 1 0 0.851615 -1.544570 -1.192180 8 1 0 2.033794 -0.412603 -0.475747 9 1 0 1.239613 -1.641728 0.548978 10 1 0 0.743685 1.479574 -1.337676 11 1 0 -0.436236 0.345722 -2.054851 12 1 0 -0.992534 1.629503 -0.943905 13 6 0 -1.280215 -0.761772 0.243531 14 1 0 -1.524780 -1.336538 -0.649998 15 1 0 -1.136410 -1.432032 1.091195 16 1 0 -2.077897 -0.050989 0.460226 17 7 0 -0.000077 -0.000123 0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6176951 4.6173736 4.6169304 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 213.0877849220 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.891616 -0.384881 0.197843 -0.133213 Ang= -53.85 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) = -214.181273869 A.U. after 7 cycles NFock= 7 Conv=0.12D-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 0.000086280 0.000036341 -0.000037421 2 1 -0.000019158 -0.000022862 0.000027221 3 1 0.000004938 -0.000006038 0.000015022 4 1 -0.000068513 0.000013427 -0.000006996 5 6 0.000046607 0.000069602 -0.000016117 6 6 0.000043261 0.000017396 -0.000069800 7 1 -0.000020845 -0.000029595 -0.000010800 8 1 0.000001251 0.000002045 -0.000020499 9 1 -0.000006874 -0.000014281 0.000007685 10 1 0.000017822 0.000002602 -0.000005026 11 1 -0.000015500 -0.000000337 0.000041862 12 1 -0.000005681 -0.000013609 -0.000001888 13 6 0.000076705 -0.000004353 -0.000067779 14 1 -0.000030477 -0.000022430 0.000023892 15 1 -0.000015522 0.000032138 -0.000012912 16 1 -0.000028280 -0.000014960 0.000006311 17 7 -0.000066013 -0.000045086 0.000127245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127245 RMS 0.000037999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095224 RMS 0.000021536 Search for a local minimum. Step number 6 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 6 DE= -9.04D-06 DEPred=-4.28D-07 R= 2.11D+01 TightC=F SS= 1.41D+00 RLast= 9.33D-03 DXNew= 4.2426D-01 2.8002D-02 Trust test= 2.11D+01 RLast= 9.33D-03 DXMaxT set to 2.52D-01 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00208 0.00230 0.00241 0.00346 0.04220 Eigenvalues --- 0.04771 0.04802 0.05494 0.05810 0.05823 Eigenvalues --- 0.05824 0.05824 0.05826 0.05832 0.05979 Eigenvalues --- 0.11543 0.13784 0.14390 0.14900 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16008 0.16183 0.16731 0.22170 0.25526 Eigenvalues --- 0.30982 0.31488 0.31885 0.31907 0.31910 Eigenvalues --- 0.31918 0.31926 0.31927 0.31941 0.32878 Eigenvalues --- 0.33858 0.36221 0.37239 0.37324 0.39298 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.01811304D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.63944 0.20996 0.10014 0.04536 0.00511 Iteration 1 RMS(Cart)= 0.00048282 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06014 -0.00002 -0.00006 0.00004 -0.00002 2.06012 R2 2.06013 -0.00001 -0.00003 -0.00001 -0.00003 2.06009 R3 2.06008 0.00001 -0.00001 0.00003 0.00002 2.06011 R4 2.85248 0.00000 -0.00010 -0.00013 -0.00022 2.85226 R5 2.06016 -0.00002 -0.00006 0.00003 -0.00003 2.06012 R6 2.06016 -0.00002 -0.00004 0.00002 -0.00002 2.06014 R7 2.06017 0.00000 -0.00005 0.00005 0.00000 2.06018 R8 2.85254 -0.00002 -0.00017 -0.00003 -0.00020 2.85234 R9 2.06009 -0.00001 -0.00001 -0.00001 -0.00001 2.06007 R10 2.06012 -0.00002 -0.00004 0.00001 -0.00003 2.06008 R11 2.06009 -0.00001 -0.00002 0.00000 -0.00002 2.06007 R12 2.85254 -0.00001 -0.00020 0.00006 -0.00014 2.85240 R13 2.06020 -0.00003 -0.00002 -0.00004 -0.00006 2.06014 R14 2.06012 0.00000 0.00000 -0.00001 0.00000 2.06011 R15 2.06012 0.00000 0.00002 -0.00004 -0.00003 2.06009 R16 2.85227 0.00004 0.00052 -0.00025 0.00026 2.85253 A1 1.92076 0.00000 -0.00001 -0.00004 -0.00005 1.92072 A2 1.92093 -0.00006 -0.00018 -0.00009 -0.00027 1.92066 A3 1.90034 0.00003 0.00011 0.00010 0.00021 1.90055 A4 1.92081 -0.00004 -0.00014 -0.00006 -0.00020 1.92062 A5 1.90056 -0.00002 0.00009 -0.00017 -0.00008 1.90048 A6 1.90005 0.00010 0.00013 0.00026 0.00040 1.90044 A7 1.92083 -0.00001 -0.00014 0.00008 -0.00006 1.92077 A8 1.92057 -0.00002 -0.00004 -0.00005 -0.00009 1.92048 A9 1.90030 0.00004 0.00010 0.00019 0.00029 1.90059 A10 1.92053 -0.00001 -0.00003 -0.00020 -0.00023 1.92030 A11 1.90064 0.00000 -0.00001 0.00007 0.00006 1.90070 A12 1.90060 0.00001 0.00012 -0.00008 0.00004 1.90064 A13 1.92091 -0.00003 -0.00010 -0.00016 -0.00026 1.92065 A14 1.92084 0.00000 -0.00006 -0.00011 -0.00018 1.92067 A15 1.90036 0.00000 0.00006 -0.00003 0.00003 1.90039 A16 1.92072 -0.00001 -0.00005 0.00006 0.00001 1.92073 A17 1.90042 0.00006 0.00003 0.00039 0.00042 1.90084 A18 1.90021 -0.00002 0.00013 -0.00015 -0.00002 1.90018 A19 1.92062 0.00001 0.00027 -0.00012 0.00015 1.92076 A20 1.92038 0.00004 0.00022 -0.00001 0.00021 1.92059 A21 1.90083 -0.00004 -0.00036 0.00029 -0.00007 1.90076 A22 1.92072 -0.00002 0.00024 -0.00037 -0.00013 1.92059 A23 1.90056 0.00004 -0.00017 0.00021 0.00004 1.90060 A24 1.90038 -0.00003 -0.00021 0.00001 -0.00020 1.90018 A25 1.91054 0.00001 0.00003 0.00015 0.00018 1.91071 A26 1.91038 0.00001 0.00015 0.00001 0.00016 1.91054 A27 1.91076 -0.00001 -0.00005 -0.00018 -0.00022 1.91054 A28 1.91060 0.00001 0.00007 0.00013 0.00021 1.91080 A29 1.91085 -0.00001 -0.00008 -0.00015 -0.00023 1.91062 A30 1.91067 -0.00001 -0.00012 0.00003 -0.00009 1.91058 D1 -3.14025 0.00001 -0.00014 -0.00043 -0.00056 -3.14082 D2 1.04879 -0.00001 -0.00033 -0.00069 -0.00102 1.04777 D3 -1.04557 0.00000 -0.00025 -0.00062 -0.00087 -1.04644 D4 -1.04579 0.00001 -0.00003 -0.00051 -0.00054 -1.04633 D5 -3.13993 -0.00001 -0.00022 -0.00078 -0.00100 -3.14093 D6 1.04890 0.00000 -0.00014 -0.00071 -0.00085 1.04804 D7 1.04857 0.00001 -0.00006 -0.00053 -0.00059 1.04797 D8 -1.04557 -0.00001 -0.00026 -0.00079 -0.00105 -1.04662 D9 -3.13993 0.00000 -0.00018 -0.00073 -0.00090 -3.14084 D10 -3.14084 -0.00002 -0.00031 -0.00047 -0.00078 3.14156 D11 -1.04683 0.00001 -0.00007 -0.00028 -0.00035 -1.04719 D12 1.04771 0.00000 -0.00022 -0.00026 -0.00048 1.04724 D13 -1.04627 -0.00001 -0.00042 -0.00022 -0.00064 -1.04692 D14 1.04773 0.00001 -0.00018 -0.00003 -0.00021 1.04752 D15 -3.14090 0.00001 -0.00033 0.00000 -0.00034 -3.14124 D16 1.04811 -0.00002 -0.00039 -0.00048 -0.00087 1.04724 D17 -3.14106 0.00000 -0.00015 -0.00029 -0.00044 -3.14151 D18 -1.04652 -0.00001 -0.00030 -0.00026 -0.00057 -1.04708 D19 1.04522 0.00001 0.00076 -0.00054 0.00022 1.04543 D20 -1.04889 -0.00001 0.00059 -0.00081 -0.00022 -1.04911 D21 3.13964 0.00000 0.00072 -0.00073 -0.00001 3.13962 D22 3.13978 0.00001 0.00068 -0.00051 0.00017 3.13996 D23 1.04568 -0.00002 0.00052 -0.00078 -0.00027 1.04542 D24 -1.04898 -0.00001 0.00065 -0.00070 -0.00006 -1.04904 D25 -1.04915 0.00002 0.00072 -0.00030 0.00042 -1.04873 D26 3.13993 0.00000 0.00055 -0.00057 -0.00001 3.13992 D27 1.04527 0.00001 0.00068 -0.00049 0.00020 1.04547 D28 -3.14142 0.00000 -0.00015 0.00086 0.00071 -3.14071 D29 -1.04693 0.00000 -0.00019 0.00084 0.00065 -1.04628 D30 1.04758 0.00000 -0.00023 0.00094 0.00071 1.04829 D31 -1.04684 0.00001 -0.00014 0.00101 0.00087 -1.04597 D32 1.04765 0.00001 -0.00019 0.00100 0.00081 1.04846 D33 -3.14103 0.00001 -0.00022 0.00109 0.00087 -3.14016 D34 1.04759 0.00000 -0.00007 0.00069 0.00062 1.04821 D35 -3.14111 0.00000 -0.00012 0.00067 0.00056 -3.14055 D36 -1.04660 0.00000 -0.00015 0.00077 0.00061 -1.04599 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001470 0.001800 YES RMS Displacement 0.000483 0.001200 YES Predicted change in Energy=-1.679456D-07 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) 1.0901 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5095 -DE/DX = 0.0 ! ! R5 R(5,7) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R7 R(5,9) 1.0902 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5095 -DE/DX = 0.0 ! ! R9 R(6,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(6,11) 1.0902 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(6,17) 1.5095 -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) 110.0517 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0612 -DE/DX = -0.0001 ! ! A3 A(2,1,17) 108.8814 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0546 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8943 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8647 -DE/DX = 0.0001 ! ! A7 A(7,5,8) 110.0555 -DE/DX = 0.0 ! ! A8 A(7,5,9) 110.0405 -DE/DX = 0.0 ! ! A9 A(7,5,17) 108.8789 -DE/DX = 0.0 ! ! A10 A(8,5,9) 110.0383 -DE/DX = 0.0 ! ! A11 A(8,5,17) 108.8987 -DE/DX = 0.0 ! ! A12 A(9,5,17) 108.8966 -DE/DX = 0.0 ! ! A13 A(10,6,11) 110.0599 -DE/DX = 0.0 ! ! A14 A(10,6,12) 110.0563 -DE/DX = 0.0 ! ! A15 A(10,6,17) 108.8826 -DE/DX = 0.0 ! ! A16 A(11,6,12) 110.0492 -DE/DX = 0.0 ! ! A17 A(11,6,17) 108.886 -DE/DX = 0.0001 ! ! A18 A(12,6,17) 108.8738 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0433 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0296 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.9094 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0491 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.8938 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8835 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4656 -DE/DX = 0.0 ! ! A26 A(1,17,6) 109.4568 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4788 -DE/DX = 0.0 ! ! A28 A(5,17,6) 109.4693 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4837 -DE/DX = 0.0 ! ! A30 A(6,17,13) 109.4731 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -179.9233 -DE/DX = 0.0 ! ! D2 D(2,1,17,6) 60.0913 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -59.9068 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -59.9192 -DE/DX = 0.0 ! ! D5 D(3,1,17,6) -179.9046 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 60.0973 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 60.0786 -DE/DX = 0.0 ! ! D8 D(4,1,17,6) -59.9068 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -179.9049 -DE/DX = 0.0 ! ! D10 D(7,5,17,1) 180.043 -DE/DX = 0.0 ! ! D11 D(7,5,17,6) -59.9792 -DE/DX = 0.0 ! ! D12 D(7,5,17,13) 60.0295 -DE/DX = 0.0 ! ! D13 D(8,5,17,1) -59.947 -DE/DX = 0.0 ! ! D14 D(8,5,17,6) 60.0307 -DE/DX = 0.0 ! ! D15 D(8,5,17,13) -179.9605 -DE/DX = 0.0 ! ! D16 D(9,5,17,1) 60.0525 -DE/DX = 0.0 ! ! D17 D(9,5,17,6) -179.9697 -DE/DX = 0.0 ! ! D18 D(9,5,17,13) -59.961 -DE/DX = 0.0 ! ! D19 D(10,6,17,1) 59.8864 -DE/DX = 0.0 ! ! D20 D(10,6,17,5) -60.0968 -DE/DX = 0.0 ! ! D21 D(10,6,17,13) 179.888 -DE/DX = 0.0 ! ! D22 D(11,6,17,1) 179.8964 -DE/DX = 0.0 ! ! D23 D(11,6,17,5) 59.9132 -DE/DX = 0.0 ! ! D24 D(11,6,17,13) -60.102 -DE/DX = 0.0 ! ! D25 D(12,6,17,1) -60.1119 -DE/DX = 0.0 ! ! D26 D(12,6,17,5) 179.9049 -DE/DX = 0.0 ! ! D27 D(12,6,17,13) 59.8897 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -179.99 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -59.9846 -DE/DX = 0.0 ! ! D30 D(14,13,17,6) 60.0219 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -59.9797 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 60.0258 -DE/DX = 0.0 ! ! D33 D(15,13,17,6) -179.9678 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 60.0223 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -179.9722 -DE/DX = 0.0 ! ! D36 D(16,13,17,6) -59.9658 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.793180 -0.395748 -0.148099 2 1 0 -2.156579 0.632072 -0.144012 3 1 0 -2.156615 -0.917187 -1.033814 4 1 0 -2.124417 -0.913077 0.752501 5 6 0 0.233595 -1.798130 -0.182713 6 6 0 0.233186 0.337477 1.048248 7 1 0 1.323394 -1.775721 -0.201289 8 1 0 -0.114618 -2.306119 0.716846 9 1 0 -0.144776 -2.307226 -1.069384 10 1 0 -0.116133 -0.185907 1.938458 11 1 0 1.322990 0.341671 1.020438 12 1 0 -0.144733 1.360016 1.043307 13 6 0 0.189966 0.335644 -1.416286 14 1 0 1.280117 0.341324 -1.426335 15 1 0 -0.189033 -0.189690 -2.293124 16 1 0 -0.188623 1.357840 -1.400403 17 7 0 -0.284030 -0.380177 -0.174881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090180 0.000000 3 H 1.090172 1.786604 0.000000 4 H 1.090150 1.786689 1.786611 0.000000 5 C 2.464891 3.408858 2.685804 2.686664 0.000000 6 C 2.464756 2.686866 3.408858 2.685077 2.464971 7 H 3.408839 4.232134 3.679761 3.679846 1.090187 8 H 2.686115 3.680170 3.027160 2.445635 1.090189 9 H 2.686958 3.680100 2.445602 3.030164 1.090197 10 H 2.685189 3.028067 3.678688 2.443046 2.687181 11 H 3.408779 3.680717 4.232296 3.678423 2.685721 12 H 2.686919 2.446866 3.680728 3.028311 3.408833 13 C 2.464975 2.685671 2.687437 3.408711 2.465075 14 H 3.409152 3.679643 3.680904 4.232222 2.686832 15 H 2.686425 3.027410 2.446731 3.680331 2.686918 16 H 2.686623 2.445018 3.030368 3.679587 3.408985 17 N 1.509468 2.128860 2.129019 2.128625 1.509499 6 7 8 9 10 6 C 0.000000 7 H 2.686169 0.000000 8 H 2.686893 1.786665 0.000000 9 H 3.409058 1.786508 1.786486 0.000000 10 H 1.090151 3.029565 2.446965 3.680752 0.000000 11 H 1.090167 2.444579 3.028147 3.679449 1.786665 12 H 1.090153 3.679303 3.680765 4.232272 1.786614 13 C 2.464913 2.686771 3.409096 2.686476 3.408815 14 H 2.686939 2.446321 3.680688 3.028622 3.680940 15 H 3.408950 3.029638 3.680317 2.446110 4.232212 16 H 2.686066 3.680118 4.232354 3.680245 3.679185 17 N 1.509498 2.128861 2.129115 2.129095 2.128881 11 12 13 14 15 11 H 0.000000 12 H 1.786550 0.000000 13 C 2.687266 2.685323 0.000000 14 H 2.447148 3.027716 1.090212 0.000000 15 H 3.680795 3.679039 1.090166 1.786534 0.000000 16 H 3.029528 2.444105 1.090168 1.786386 1.786561 17 N 2.128935 2.128769 1.509357 2.129145 2.128912 16 17 16 H 0.000000 17 N 2.128782 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 0.350947 0.800738 1.230432 2 1 0 -0.460183 1.498114 1.440732 3 1 0 0.484033 0.118059 2.069904 4 1 0 1.275208 1.347649 1.043196 5 6 0 1.114438 -0.972257 -0.302298 6 6 0 -0.185065 0.933408 -1.171674 7 1 0 0.851615 -1.544570 -1.192180 8 1 0 2.033794 -0.412603 -0.475747 9 1 0 1.239613 -1.641728 0.548978 10 1 0 0.743685 1.479574 -1.337676 11 1 0 -0.436236 0.345722 -2.054851 12 1 0 -0.992534 1.629503 -0.943905 13 6 0 -1.280215 -0.761772 0.243531 14 1 0 -1.524780 -1.336538 -0.649998 15 1 0 -1.136410 -1.432032 1.091195 16 1 0 -2.077897 -0.050989 0.460226 17 7 0 -0.000077 -0.000123 0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6176951 4.6173736 4.6169304 ********************************************************************** 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 -- -14.64879 -10.41435 -10.41435 -10.41434 -10.41433 Alpha occ. eigenvalues -- -1.19643 -0.92557 -0.92555 -0.92553 -0.80745 Alpha occ. eigenvalues -- -0.69897 -0.69895 -0.69892 -0.62248 -0.62246 Alpha occ. eigenvalues -- -0.58036 -0.58035 -0.58034 -0.57938 -0.57932 Alpha occ. eigenvalues -- -0.57930 Alpha virt. eigenvalues -- -0.13303 -0.06863 -0.06665 -0.06663 -0.06662 Alpha virt. eigenvalues -- -0.02633 -0.02631 -0.02630 -0.01163 -0.01160 Alpha virt. eigenvalues -- -0.00429 -0.00428 -0.00424 0.03886 0.03887 Alpha virt. eigenvalues -- 0.03888 0.29163 0.29165 0.29167 0.29678 Alpha virt. eigenvalues -- 0.29681 0.37130 0.44839 0.44841 0.44845 Alpha virt. eigenvalues -- 0.54821 0.54825 0.54828 0.62475 0.62478 Alpha virt. eigenvalues -- 0.62483 0.67847 0.67851 0.67856 0.67966 Alpha virt. eigenvalues -- 0.73001 0.73114 0.73118 0.73120 0.73825 Alpha virt. eigenvalues -- 0.73826 0.77913 0.77915 0.77919 1.03588 Alpha virt. eigenvalues -- 1.03591 1.27484 1.27492 1.27510 1.30284 Alpha virt. eigenvalues -- 1.30286 1.30288 1.58819 1.61875 1.61877 Alpha virt. eigenvalues -- 1.61884 1.63903 1.63908 1.69266 1.69278 Alpha virt. eigenvalues -- 1.69287 1.82217 1.82224 1.82230 1.83658 Alpha virt. eigenvalues -- 1.86846 1.86855 1.86859 1.90599 1.91308 Alpha virt. eigenvalues -- 1.91315 1.91324 1.92357 1.92360 2.10495 Alpha virt. eigenvalues -- 2.10499 2.10501 2.21817 2.21823 2.21828 Alpha virt. eigenvalues -- 2.40720 2.40726 2.44136 2.44140 2.44143 Alpha virt. eigenvalues -- 2.47229 2.47822 2.47836 2.47848 2.66400 Alpha virt. eigenvalues -- 2.66406 2.66410 2.71260 2.71267 2.75265 Alpha virt. eigenvalues -- 2.75268 2.75280 2.95982 3.03752 3.03760 Alpha virt. eigenvalues -- 3.03769 3.20519 3.20521 3.20524 3.23320 Alpha virt. eigenvalues -- 3.23325 3.23330 3.32444 3.32447 3.96319 Alpha virt. eigenvalues -- 4.31128 4.33170 4.33175 4.33176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928731 0.390121 0.390120 0.390134 -0.045955 -0.045927 2 H 0.390121 0.499898 -0.023035 -0.023026 0.003863 -0.002982 3 H 0.390120 -0.023035 0.499870 -0.023031 -0.002988 0.003862 4 H 0.390134 -0.023026 -0.023031 0.499920 -0.002991 -0.003006 5 C -0.045955 0.003863 -0.002988 -0.002991 4.928746 -0.045893 6 C -0.045927 -0.002982 0.003862 -0.003006 -0.045893 4.928601 7 H 0.003864 -0.000192 0.000011 0.000010 0.390107 -0.002999 8 H -0.002986 0.000011 -0.000391 0.003156 0.390118 -0.002983 9 H -0.002993 0.000010 0.003158 -0.000387 0.390114 0.003860 10 H -0.003003 -0.000390 0.000011 0.003171 -0.002981 0.390133 11 H 0.003863 0.000010 -0.000192 0.000011 -0.002998 0.390117 12 H -0.002983 0.003148 0.000010 -0.000389 0.003863 0.390124 13 C -0.045914 -0.002989 -0.002983 0.003864 -0.045906 -0.045912 14 H 0.003861 0.000011 0.000010 -0.000192 -0.002988 -0.002982 15 H -0.002983 -0.000391 0.003150 0.000011 -0.002987 0.003862 16 H -0.003000 0.003161 -0.000387 0.000010 0.003862 -0.003001 17 N 0.240642 -0.028852 -0.028829 -0.028862 0.240692 0.240644 7 8 9 10 11 12 1 C 0.003864 -0.002986 -0.002993 -0.003003 0.003863 -0.002983 2 H -0.000192 0.000011 0.000010 -0.000390 0.000010 0.003148 3 H 0.000011 -0.000391 0.003158 0.000011 -0.000192 0.000010 4 H 0.000010 0.003156 -0.000387 0.003171 0.000011 -0.000389 5 C 0.390107 0.390118 0.390114 -0.002981 -0.002998 0.003863 6 C -0.002999 -0.002983 0.003860 0.390133 0.390117 0.390124 7 H 0.499911 -0.023027 -0.023035 -0.000388 0.003163 0.000011 8 H -0.023027 0.499876 -0.023044 0.003145 -0.000389 0.000010 9 H -0.023035 -0.023044 0.499873 0.000010 0.000011 -0.000192 10 H -0.000388 0.003145 0.000010 0.499908 -0.023026 -0.023039 11 H 0.003163 -0.000389 0.000011 -0.023026 0.499894 -0.023038 12 H 0.000011 0.000010 -0.000192 -0.023039 -0.023038 0.499947 13 C -0.002986 0.003860 -0.002988 0.003862 -0.002979 -0.002997 14 H 0.003153 0.000011 -0.000389 0.000010 0.003147 -0.000390 15 H -0.000388 0.000010 0.003155 -0.000192 0.000009 0.000011 16 H 0.000010 -0.000192 0.000011 0.000011 -0.000388 0.003167 17 N -0.028847 -0.028831 -0.028823 -0.028848 -0.028837 -0.028855 13 14 15 16 17 1 C -0.045914 0.003861 -0.002983 -0.003000 0.240642 2 H -0.002989 0.000011 -0.000391 0.003161 -0.028852 3 H -0.002983 0.000010 0.003150 -0.000387 -0.028829 4 H 0.003864 -0.000192 0.000011 0.000010 -0.028862 5 C -0.045906 -0.002988 -0.002987 0.003862 0.240692 6 C -0.045912 -0.002982 0.003862 -0.003001 0.240644 7 H -0.002986 0.003153 -0.000388 0.000010 -0.028847 8 H 0.003860 0.000011 0.000010 -0.000192 -0.028831 9 H -0.002988 -0.000389 0.003155 0.000011 -0.028823 10 H 0.003862 0.000010 -0.000192 0.000011 -0.028848 11 H -0.002979 0.003147 0.000009 -0.000388 -0.028837 12 H -0.002997 -0.000390 0.000011 0.003167 -0.028855 13 C 4.928684 0.390107 0.390122 0.390121 0.240706 14 H 0.390107 0.499881 -0.023035 -0.023052 -0.028822 15 H 0.390122 -0.023035 0.499874 -0.023028 -0.028839 16 H 0.390121 -0.023052 -0.023028 0.499930 -0.028846 17 N 0.240706 -0.028822 -0.028839 -0.028846 6.780451 Mulliken charges: 1 1 C -0.195591 2 H 0.181623 3 H 0.181634 4 H 0.181598 5 C -0.195680 6 C -0.195521 7 H 0.181622 8 H 0.181647 9 H 0.181649 10 H 0.181607 11 H 0.181622 12 H 0.181595 13 C -0.195672 14 H 0.181659 15 H 0.181638 16 H 0.181613 17 N -0.397044 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349264 5 C 0.349238 6 C 0.349304 13 C 0.349238 17 N -0.397044 Electronic spatial extent (au): = 447.1270 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0003 Z= 0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8356 YY= -25.8385 ZZ= -25.8398 XY= 0.0001 XZ= 0.0006 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0024 YY= -0.0005 ZZ= -0.0019 XY= 0.0001 XZ= 0.0006 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2573 YYY= -0.0178 ZZZ= 0.0892 XYY= 0.1434 XXY= -0.8664 XXZ= 0.0522 XZZ= 0.1131 YZZ= 0.8751 YYZ= -0.1409 XYZ= 0.4133 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.0779 YYYY= -180.7215 ZZZZ= -173.2536 XXXY= 1.1600 XXXZ= -3.5973 YYYX= -1.7605 YYYZ= -0.6332 ZZZX= 3.7419 ZZZY= 0.0310 XXYY= -54.2858 XXZZ= -61.7203 YYZZ= -54.0669 XXYZ= 0.5983 YYXZ= -0.1407 ZZXY= 0.6021 N-N= 2.130877849220D+02 E-N=-9.116361324422D+02 KE= 2.120117876034D+02 1\1\GINC-CX1-15-34-1\FOpt\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\03 -Mar-2014\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\N(CH3)4+ Optimi sation\\1,1\C,-1.7931797902,-0.3957484621,-0.1480985931\H,-2.15657914, 0.6320723576,-0.1440117191\H,-2.1566153668,-0.9171867077,-1.033814437\ H,-2.1244165614,-0.9130768749,0.7525014895\C,0.2335952926,-1.798129723 7,-0.1827130545\C,0.2331860524,0.3374770942,1.0482477195\H,1.323394035 2,-1.775720876,-0.2012892265\H,-0.1146180113,-2.3061190918,0.716846177 4\H,-0.1447764599,-2.3072255525,-1.0693844742\H,-0.1161327582,-0.18590 65668,1.938458291\H,1.3229897216,0.3416710415,1.0204379742\H,-0.144733 4675,1.3600164437,1.0433072394\C,0.1899663754,0.3356443342,-1.41628565 81\H,1.2801172752,0.3413239387,-1.4263348605\H,-0.1890333976,-0.189689 9118,-2.2931242481\H,-0.1886225091,1.357839916,-1.4004029891\N,-0.2840 296806,-0.3801772486,-0.1748807607\\Version=ES64L-G09RevD.01\State=1-A \HF=-214.1812739\RMSD=1.241e-09\RMSF=3.800e-05\Dipole=0.0000246,-0.000 1013,-0.0000891\Quadrupole=-0.0010328,0.0012412,-0.0002084,0.0008079,- 0.0007424,-0.0006078\PG=C01 [X(C4H12N1)]\\@ A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG WHICH IS BUT SAYING IN OTHER WORDS, THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. -- JONATHAN SWIFT Job cpu time: 0 days 0 hours 6 minutes 2.7 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 3 11:15:02 2014.