Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3900. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Mar-2015 ****************************************** %chk=H:\Inorganic Computational\MWT_N(CH3)3(CH2CN)+_OPT_631G.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------- N(CH3)3 (CH2CN)+ Optimization 631G B3LYP ---------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0.00001 0.00001 0. C -1.13722 0.86557 0.48588 H -0.90934 1.21511 1.493 H -1.2472 1.71497 -0.18854 H -2.05271 0.27378 0.49392 C 0.16406 -1.1813 0.92524 H 0.98655 -1.79978 0.56551 H 0.38242 -0.81594 1.92886 H -0.7618 -1.75678 0.93031 C -0.30223 -0.49154 -1.3948 H -0.41877 0.36842 -2.05458 H 0.52429 -1.11508 -1.73606 H -1.22423 -1.07276 -1.37208 C 1.27539 0.80727 -0.01631 H 2.08968 0.1736 -0.36819 H 1.14658 1.65708 -0.68685 C 1.57074 1.30182 1.4119 N 1.79064 1.67003 2.47527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5095 estimate D2E/DX2 ! ! R2 R(1,6) 1.5095 estimate D2E/DX2 ! ! R3 R(1,10) 1.5094 estimate D2E/DX2 ! ! R4 R(1,14) 1.5095 estimate D2E/DX2 ! ! R5 R(2,3) 1.0901 estimate D2E/DX2 ! ! R6 R(2,4) 1.0901 estimate D2E/DX2 ! ! R7 R(2,5) 1.0901 estimate D2E/DX2 ! ! R8 R(6,7) 1.0901 estimate D2E/DX2 ! ! R9 R(6,8) 1.0902 estimate D2E/DX2 ! ! R10 R(6,9) 1.0901 estimate D2E/DX2 ! ! R11 R(10,11) 1.0901 estimate D2E/DX2 ! ! R12 R(10,12) 1.0901 estimate D2E/DX2 ! ! R13 R(10,13) 1.0901 estimate D2E/DX2 ! ! R14 R(14,15) 1.0901 estimate D2E/DX2 ! ! R15 R(14,16) 1.0901 estimate D2E/DX2 ! ! R16 R(14,17) 1.54 estimate D2E/DX2 ! ! R17 R(17,18) 1.1466 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4699 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.473 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4702 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.471 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.472 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.8893 estimate D2E/DX2 ! ! A8 A(1,2,4) 108.8847 estimate D2E/DX2 ! ! A9 A(1,2,5) 108.8915 estimate D2E/DX2 ! ! A10 A(3,2,4) 110.0473 estimate D2E/DX2 ! ! A11 A(3,2,5) 110.0472 estimate D2E/DX2 ! ! A12 A(4,2,5) 110.0483 estimate D2E/DX2 ! ! A13 A(1,6,7) 108.8888 estimate D2E/DX2 ! ! A14 A(1,6,8) 108.8924 estimate D2E/DX2 ! ! A15 A(1,6,9) 108.8858 estimate D2E/DX2 ! ! A16 A(7,6,8) 110.0481 estimate D2E/DX2 ! ! A17 A(7,6,9) 110.0487 estimate D2E/DX2 ! ! A18 A(8,6,9) 110.0446 estimate D2E/DX2 ! ! A19 A(1,10,11) 108.8915 estimate D2E/DX2 ! ! A20 A(1,10,12) 108.8881 estimate D2E/DX2 ! ! A21 A(1,10,13) 108.8874 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.0477 estimate D2E/DX2 ! ! A23 A(11,10,13) 110.0461 estimate D2E/DX2 ! ! A24 A(12,10,13) 110.0476 estimate D2E/DX2 ! ! A25 A(1,14,15) 108.8895 estimate D2E/DX2 ! ! A26 A(1,14,16) 108.8873 estimate D2E/DX2 ! ! A27 A(1,14,17) 108.8906 estimate D2E/DX2 ! ! A28 A(15,14,16) 110.0501 estimate D2E/DX2 ! ! A29 A(15,14,17) 110.0453 estimate D2E/DX2 ! ! A30 A(16,14,17) 110.0455 estimate D2E/DX2 ! ! A31 L(14,17,18,3,-1) 180.0 estimate D2E/DX2 ! ! A32 L(14,17,18,3,-2) 180.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 60.0024 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -179.9998 estimate D2E/DX2 ! ! D3 D(6,1,2,5) -59.9994 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -179.9997 estimate D2E/DX2 ! ! D5 D(10,1,2,4) -60.0018 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 59.9986 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -59.9985 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 59.9994 estimate D2E/DX2 ! ! D9 D(14,1,2,5) 179.9998 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 179.9619 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -60.035 estimate D2E/DX2 ! ! D12 D(2,1,6,9) 59.962 estimate D2E/DX2 ! ! D13 D(10,1,6,7) 59.9641 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 179.9672 estimate D2E/DX2 ! ! D15 D(10,1,6,9) -60.0358 estimate D2E/DX2 ! ! D16 D(14,1,6,7) -60.036 estimate D2E/DX2 ! ! D17 D(14,1,6,8) 59.9671 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 179.9641 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 60.0021 estimate D2E/DX2 ! ! D20 D(2,1,10,12) -179.9962 estimate D2E/DX2 ! ! D21 D(2,1,10,13) -59.9971 estimate D2E/DX2 ! ! D22 D(6,1,10,11) -179.9992 estimate D2E/DX2 ! ! D23 D(6,1,10,12) -59.9976 estimate D2E/DX2 ! ! D24 D(6,1,10,13) 60.0015 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -59.9997 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 60.0019 estimate D2E/DX2 ! ! D27 D(14,1,10,13) -179.999 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 179.992 estimate D2E/DX2 ! ! D29 D(2,1,14,16) -60.005 estimate D2E/DX2 ! ! D30 D(2,1,14,17) 59.993 estimate D2E/DX2 ! ! D31 D(6,1,14,15) 59.9909 estimate D2E/DX2 ! ! D32 D(6,1,14,16) 179.9939 estimate D2E/DX2 ! ! D33 D(6,1,14,17) -60.0081 estimate D2E/DX2 ! ! D34 D(10,1,14,15) -60.0081 estimate D2E/DX2 ! ! D35 D(10,1,14,16) 59.9949 estimate D2E/DX2 ! ! D36 D(10,1,14,17) 179.9929 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 95 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000009 0.000005 -0.000001 2 6 0 -1.137217 0.865571 0.485875 3 1 0 -0.909336 1.215109 1.493002 4 1 0 -1.247201 1.714973 -0.188536 5 1 0 -2.052708 0.273782 0.493915 6 6 0 0.164057 -1.181302 0.925238 7 1 0 0.986546 -1.799784 0.565511 8 1 0 0.382417 -0.815942 1.928862 9 1 0 -0.761797 -1.756778 0.930314 10 6 0 -0.302229 -0.491537 -1.394800 11 1 0 -0.418771 0.368418 -2.054579 12 1 0 0.524290 -1.115083 -1.736062 13 1 0 -1.224229 -1.072755 -1.372081 14 6 0 1.275391 0.807266 -0.016312 15 1 0 2.089679 0.173604 -0.368190 16 1 0 1.146580 1.657080 -0.686852 17 6 0 1.570739 1.301818 1.411900 18 7 0 1.790639 1.670034 2.475268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509491 0.000000 3 H 2.128954 1.090143 0.000000 4 H 2.128895 1.090142 1.786501 0.000000 5 H 2.128980 1.090139 1.786497 1.786508 0.000000 6 C 1.509459 2.464963 2.686506 3.408893 2.686514 7 H 2.128920 3.408934 3.680243 4.232225 3.679928 8 H 2.128971 2.686817 2.446174 3.680293 3.029258 9 H 2.128878 2.686109 3.028283 3.679741 2.445418 10 C 1.509445 2.464931 3.408903 2.686397 2.686472 11 H 2.128942 2.686491 3.680064 2.445736 3.028783 12 H 2.128896 3.408900 4.232249 3.679977 3.680036 13 H 2.128891 2.686388 3.679970 3.028652 2.445707 14 C 1.509482 2.465009 2.686521 2.686459 3.408985 15 H 2.128948 3.408974 3.680062 3.680063 4.232332 16 H 2.128917 2.686541 3.028843 2.445784 3.680104 17 C 2.481002 2.894971 2.482915 3.266937 3.876715 18 N 3.481711 3.630040 2.908895 4.040587 4.543853 6 7 8 9 10 6 C 0.000000 7 H 1.090143 0.000000 8 H 1.090151 1.786517 0.000000 9 H 1.090139 1.786514 1.786476 0.000000 10 C 2.464909 2.686126 3.408916 2.686669 0.000000 11 H 3.408905 3.679794 4.232306 3.680178 1.090144 12 H 2.686386 2.445350 3.679848 3.029085 1.090139 13 H 2.686409 3.028260 3.680148 2.445967 1.090144 14 C 2.464951 2.686756 2.686244 3.408894 2.464955 15 H 2.686400 2.446009 3.028266 3.680136 2.686553 16 H 3.408900 3.680208 3.679911 4.232205 2.686409 17 C 2.895078 3.267658 2.482794 3.876552 3.821216 18 N 3.630217 4.041457 2.908904 4.543661 4.902031 11 12 13 14 15 11 H 0.000000 12 H 1.786503 0.000000 13 H 1.786490 1.786503 0.000000 14 C 2.686504 2.686470 3.408913 0.000000 15 H 3.028891 2.445860 3.680108 1.090142 0.000000 16 H 2.445741 3.028692 3.679983 1.090138 1.786528 17 C 4.104371 4.104403 4.604453 1.540000 2.170457 18 N 5.205306 5.205364 5.604856 2.686600 3.227070 16 17 18 16 H 0.000000 17 C 2.170456 0.000000 18 N 3.227070 1.146600 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.673129 -0.009125 0.000013 2 6 0 0.535986 -0.871244 -1.231452 3 1 0 -0.444427 -1.347791 -1.221251 4 1 0 0.636336 -0.241764 -2.115813 5 1 0 1.319832 -1.628794 -1.221054 6 6 0 0.536164 -0.868306 1.233509 7 1 0 0.637302 -0.236902 2.116409 8 1 0 -0.444471 -1.344448 1.224921 9 1 0 1.319638 -1.626256 1.224363 10 6 0 2.027329 0.657634 -0.000877 11 1 0 2.116112 1.275178 -0.894840 12 1 0 2.116216 1.277212 0.891661 13 1 0 2.799540 -0.111849 -0.000061 14 6 0 -0.406937 1.045385 -0.001128 15 1 0 -0.299203 1.661894 0.891463 16 1 0 -0.299175 1.659932 -0.895063 17 6 0 -1.781576 0.351146 -0.000385 18 7 0 -2.805057 -0.165746 0.000168 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5525774 1.7518037 1.7424158 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.1147122111 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.22D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.389467028 A.U. after 15 cycles NFock= 15 Conv=0.46D-09 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.66927 -14.51079 -10.47759 -10.43070 -10.42413 Alpha occ. eigenvalues -- -10.42412 -10.40312 -1.21952 -1.08076 -0.96650 Alpha occ. eigenvalues -- -0.94144 -0.93893 -0.83226 -0.73743 -0.72613 Alpha occ. eigenvalues -- -0.71924 -0.66561 -0.65260 -0.61853 -0.60760 Alpha occ. eigenvalues -- -0.60072 -0.59332 -0.59257 -0.59096 -0.52288 Alpha occ. eigenvalues -- -0.51104 -0.50476 Alpha virt. eigenvalues -- -0.17321 -0.13418 -0.12153 -0.08266 -0.07826 Alpha virt. eigenvalues -- -0.07627 -0.06225 -0.04291 -0.03635 -0.03444 Alpha virt. eigenvalues -- -0.03381 -0.02306 -0.02083 0.00520 0.00834 Alpha virt. eigenvalues -- 0.02435 0.02473 0.03324 0.17775 0.27885 Alpha virt. eigenvalues -- 0.27970 0.28964 0.29755 0.34497 0.36076 Alpha virt. eigenvalues -- 0.38669 0.41799 0.44372 0.47543 0.49205 Alpha virt. eigenvalues -- 0.52410 0.52448 0.54816 0.57866 0.58992 Alpha virt. eigenvalues -- 0.60715 0.62001 0.63306 0.63711 0.67037 Alpha virt. eigenvalues -- 0.67796 0.68364 0.69600 0.71483 0.72664 Alpha virt. eigenvalues -- 0.73252 0.74753 0.77719 0.77862 0.79325 Alpha virt. eigenvalues -- 0.81547 0.82372 0.99441 1.02821 1.10583 Alpha virt. eigenvalues -- 1.24772 1.24958 1.26389 1.27074 1.29266 Alpha virt. eigenvalues -- 1.31102 1.34963 1.38039 1.45047 1.51257 Alpha virt. eigenvalues -- 1.55817 1.60502 1.60631 1.61584 1.63333 Alpha virt. eigenvalues -- 1.65603 1.66530 1.68258 1.68642 1.75197 Alpha virt. eigenvalues -- 1.77617 1.81580 1.82490 1.83002 1.83966 Alpha virt. eigenvalues -- 1.85735 1.86136 1.89147 1.89320 1.89471 Alpha virt. eigenvalues -- 1.90948 1.92503 1.94164 1.94321 2.07455 Alpha virt. eigenvalues -- 2.10093 2.11440 2.17354 2.20843 2.21625 Alpha virt. eigenvalues -- 2.30634 2.38359 2.40966 2.44177 2.44191 Alpha virt. eigenvalues -- 2.45504 2.46777 2.47480 2.49875 2.52102 Alpha virt. eigenvalues -- 2.61479 2.65496 2.66453 2.66779 2.70561 Alpha virt. eigenvalues -- 2.70726 2.73692 2.74176 2.78841 2.93794 Alpha virt. eigenvalues -- 2.98953 3.02942 3.03311 3.14633 3.19371 Alpha virt. eigenvalues -- 3.19878 3.21711 3.21935 3.23606 3.29823 Alpha virt. eigenvalues -- 3.31639 3.90123 3.97778 4.05427 4.30922 Alpha virt. eigenvalues -- 4.32669 4.33413 4.52248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.840654 0.231377 -0.028269 -0.030100 -0.027865 0.231383 2 C 0.231377 4.963207 0.387312 0.388413 0.389442 -0.044925 3 H -0.028269 0.387312 0.467023 -0.021653 -0.020091 -0.002985 4 H -0.030100 0.388413 -0.021653 0.497969 -0.022575 0.003754 5 H -0.027865 0.389442 -0.020091 -0.022575 0.490077 -0.003283 6 C 0.231383 -0.044925 -0.002985 0.003754 -0.003283 4.963220 7 H -0.030097 0.003753 0.000040 -0.000195 0.000034 0.388413 8 H -0.028267 -0.002988 0.002545 0.000039 -0.000341 0.387311 9 H -0.027874 -0.003281 -0.000342 0.000034 0.003167 0.389444 10 C 0.235571 -0.044160 0.003527 -0.002784 -0.002874 -0.044161 11 H -0.029000 -0.002986 0.000026 0.003142 -0.000411 0.003820 12 H -0.029003 0.003820 -0.000178 0.000008 0.000035 -0.002990 13 H -0.027210 -0.003099 -0.000001 -0.000381 0.002885 -0.003096 14 C 0.223822 -0.045216 -0.006681 -0.001397 0.004004 -0.045227 15 H -0.030538 0.003661 0.000121 0.000018 -0.000152 -0.002901 16 H -0.030539 -0.002904 -0.000298 0.003164 -0.000043 0.003662 17 C -0.036139 -0.008122 0.011556 -0.001176 0.000205 -0.008125 18 N -0.000577 -0.002292 0.002690 -0.000012 0.000035 -0.002292 7 8 9 10 11 12 1 N -0.030097 -0.028267 -0.027874 0.235571 -0.029000 -0.029003 2 C 0.003753 -0.002988 -0.003281 -0.044160 -0.002986 0.003820 3 H 0.000040 0.002545 -0.000342 0.003527 0.000026 -0.000178 4 H -0.000195 0.000039 0.000034 -0.002784 0.003142 0.000008 5 H 0.000034 -0.000341 0.003167 -0.002874 -0.000411 0.000035 6 C 0.388413 0.387311 0.389444 -0.044161 0.003820 -0.002990 7 H 0.497966 -0.021652 -0.022574 -0.002786 0.000008 0.003144 8 H -0.021652 0.467021 -0.020092 0.003527 -0.000178 0.000026 9 H -0.022574 -0.020092 0.490091 -0.002874 0.000035 -0.000410 10 C -0.002786 0.003527 -0.002874 4.927109 0.389245 0.389245 11 H 0.000008 -0.000178 0.000035 0.389245 0.496173 -0.023291 12 H 0.003144 0.000026 -0.000410 0.389245 -0.023291 0.496179 13 H -0.000382 -0.000001 0.002884 0.392168 -0.022047 -0.022045 14 C -0.001400 -0.006683 0.004006 -0.044873 -0.002846 -0.002844 15 H 0.003163 -0.000299 -0.000043 -0.002052 -0.000415 0.003218 16 H 0.000018 0.000122 -0.000152 -0.002051 0.003219 -0.000415 17 C -0.001172 0.011560 0.000204 0.003844 0.000078 0.000078 18 N -0.000012 0.002690 0.000035 -0.000048 0.000001 0.000001 13 14 15 16 17 18 1 N -0.027210 0.223822 -0.030538 -0.030539 -0.036139 -0.000577 2 C -0.003099 -0.045216 0.003661 -0.002904 -0.008122 -0.002292 3 H -0.000001 -0.006681 0.000121 -0.000298 0.011556 0.002690 4 H -0.000381 -0.001397 0.000018 0.003164 -0.001176 -0.000012 5 H 0.002885 0.004004 -0.000152 -0.000043 0.000205 0.000035 6 C -0.003096 -0.045227 -0.002901 0.003662 -0.008125 -0.002292 7 H -0.000382 -0.001400 0.003163 0.000018 -0.001172 -0.000012 8 H -0.000001 -0.006683 -0.000299 0.000122 0.011560 0.002690 9 H 0.002884 0.004006 -0.000043 -0.000152 0.000204 0.000035 10 C 0.392168 -0.044873 -0.002052 -0.002051 0.003844 -0.000048 11 H -0.022047 -0.002846 -0.000415 0.003219 0.000078 0.000001 12 H -0.022045 -0.002844 0.003218 -0.000415 0.000078 0.000001 13 H 0.484651 0.003559 -0.000035 -0.000035 -0.000188 0.000000 14 C 0.003559 5.031042 0.387293 0.387293 0.265087 -0.065541 15 H -0.000035 0.387293 0.466730 -0.020674 -0.027028 -0.000216 16 H -0.000035 0.387293 -0.020674 0.466738 -0.027029 -0.000216 17 C -0.000188 0.265087 -0.027028 -0.027029 4.681971 0.792423 18 N 0.000000 -0.065541 -0.000216 -0.000216 0.792423 6.664752 Mulliken charges: 1 1 N -0.407327 2 C -0.211014 3 H 0.205659 4 H 0.183731 5 H 0.187750 6 C -0.211022 7 H 0.183731 8 H 0.205661 9 H 0.187742 10 C -0.195570 11 H 0.185427 12 H 0.185421 13 H 0.192372 14 C -0.083399 15 H 0.220147 16 H 0.220141 17 C 0.341973 18 N -0.391421 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.407327 2 C 0.366125 6 C 0.366110 10 C 0.367650 14 C 0.356889 17 C 0.341973 18 N -0.391421 Electronic spatial extent (au): = 800.4934 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7622 Y= 1.0183 Z= -0.0012 Tot= 5.8515 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9370 YY= -33.7183 ZZ= -34.6572 XY= -1.7354 XZ= 0.0015 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4995 YY= 2.7192 ZZ= 1.7803 XY= -1.7354 XZ= 0.0015 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 48.0751 YYY= 1.3703 ZZZ= 0.0038 XYY= 5.4713 XXY= 4.9026 XXZ= -0.0061 XZZ= 5.6006 YZZ= -0.9005 YYZ= -0.0045 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -673.0278 YYYY= -184.5786 ZZZZ= -177.3356 XXXY= -8.8705 XXXZ= 0.0040 YYYX= -4.0162 YYYZ= 0.0217 ZZZX= 0.0016 ZZZY= -0.0149 XXYY= -127.1717 XXZZ= -134.9608 YYZZ= -55.1697 XXYZ= -0.0081 YYXZ= 0.0038 ZZXY= 0.4369 N-N= 3.161147122111D+02 E-N=-1.330471678573D+03 KE= 3.033903796209D+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 7 -0.004436526 -0.002524510 0.001356532 2 6 -0.003408156 0.001797690 0.001359796 3 1 -0.000615456 -0.000174301 -0.000424361 4 1 -0.000159431 0.000096160 -0.000353683 5 1 0.000605268 -0.000432828 -0.000510938 6 6 -0.000208800 -0.003281988 0.002457591 7 1 0.000081286 -0.000275897 -0.000274905 8 1 -0.000347078 -0.000596273 -0.000339108 9 1 -0.000010700 0.000533033 -0.000717076 10 6 0.002414191 0.001064597 -0.002186481 11 1 -0.000385439 0.000127741 -0.000319707 12 1 0.000000723 -0.000483327 -0.000195531 13 1 0.000400832 0.000403160 0.000703205 14 6 0.006921917 0.012452300 0.037456291 15 1 0.001280650 -0.000209648 0.000221100 16 1 0.000345167 0.001271914 -0.000097148 17 6 -0.008190816 -0.019898839 -0.068394330 18 7 0.005712367 0.010131016 0.030258752 ------------------------------------------------------------------- Cartesian Forces: Max 0.068394330 RMS 0.012079046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038981216 RMS 0.005837004 Search for a local minimum. Step number 1 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00243 0.00244 0.00244 0.00244 0.04744 Eigenvalues --- 0.04745 0.04745 0.05044 0.05044 0.05832 Eigenvalues --- 0.05832 0.05832 0.05832 0.05832 0.05832 Eigenvalues --- 0.05832 0.06082 0.14390 0.14390 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22536 0.28519 0.31402 0.31403 0.31405 Eigenvalues --- 0.31406 0.34795 0.34796 0.34796 0.34796 Eigenvalues --- 0.34796 0.34796 0.34796 0.34797 0.34797 Eigenvalues --- 0.34797 0.34797 1.36980 RFO step: Lambda=-7.72975714D-03 EMin= 2.43424787D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04817548 RMS(Int)= 0.00086803 Iteration 2 RMS(Cart)= 0.00157831 RMS(Int)= 0.00010992 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00010991 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85252 0.00346 0.00000 0.01074 0.01074 2.86327 R2 2.85246 0.00347 0.00000 0.01079 0.01079 2.86325 R3 2.85244 0.00100 0.00000 0.00310 0.00310 2.85554 R4 2.85251 0.00714 0.00000 0.02219 0.02219 2.87470 R5 2.06007 -0.00058 0.00000 -0.00162 -0.00162 2.05845 R6 2.06007 0.00031 0.00000 0.00087 0.00087 2.06094 R7 2.06006 -0.00028 0.00000 -0.00078 -0.00078 2.05928 R8 2.06007 0.00031 0.00000 0.00087 0.00087 2.06094 R9 2.06009 -0.00058 0.00000 -0.00163 -0.00163 2.05845 R10 2.06007 -0.00028 0.00000 -0.00078 -0.00078 2.05929 R11 2.06007 0.00033 0.00000 0.00094 0.00094 2.06101 R12 2.06006 0.00034 0.00000 0.00095 0.00095 2.06101 R13 2.06007 -0.00054 0.00000 -0.00151 -0.00151 2.05856 R14 2.06007 0.00101 0.00000 0.00283 0.00283 2.06290 R15 2.06006 0.00101 0.00000 0.00284 0.00284 2.06290 R16 2.91018 -0.03898 0.00000 -0.13308 -0.13308 2.77710 R17 2.16676 0.03241 0.00000 0.02353 0.02353 2.19029 A1 1.91063 -0.00104 0.00000 0.00520 0.00478 1.91542 A2 1.91061 0.00028 0.00000 -0.00692 -0.00675 1.90386 A3 1.91067 0.00180 0.00000 0.02061 0.02023 1.93089 A4 1.91061 0.00028 0.00000 -0.00692 -0.00676 1.90386 A5 1.91063 0.00180 0.00000 0.02066 0.02028 1.93091 A6 1.91065 -0.00312 0.00000 -0.03263 -0.03245 1.87819 A7 1.90048 0.00096 0.00000 0.00710 0.00710 1.90758 A8 1.90040 0.00003 0.00000 0.00035 0.00033 1.90072 A9 1.90052 -0.00145 0.00000 -0.01013 -0.01013 1.89038 A10 1.92069 -0.00007 0.00000 0.00268 0.00266 1.92334 A11 1.92069 0.00020 0.00000 0.00088 0.00090 1.92158 A12 1.92070 0.00031 0.00000 -0.00093 -0.00096 1.91975 A13 1.90047 0.00002 0.00000 0.00028 0.00026 1.90072 A14 1.90053 0.00095 0.00000 0.00705 0.00705 1.90758 A15 1.90042 -0.00143 0.00000 -0.01000 -0.01000 1.89041 A16 1.92070 -0.00007 0.00000 0.00267 0.00265 1.92335 A17 1.92071 0.00031 0.00000 -0.00095 -0.00097 1.91974 A18 1.92064 0.00019 0.00000 0.00089 0.00091 1.92155 A19 1.90051 0.00053 0.00000 0.00398 0.00396 1.90448 A20 1.90046 0.00054 0.00000 0.00404 0.00403 1.90449 A21 1.90044 -0.00133 0.00000 -0.00958 -0.00958 1.89086 A22 1.92069 -0.00008 0.00000 0.00287 0.00285 1.92354 A23 1.92067 0.00017 0.00000 -0.00066 -0.00066 1.92001 A24 1.92069 0.00016 0.00000 -0.00068 -0.00068 1.92001 A25 1.90048 -0.00103 0.00000 -0.00421 -0.00433 1.89615 A26 1.90044 -0.00102 0.00000 -0.00416 -0.00427 1.89617 A27 1.90050 0.01179 0.00000 0.05217 0.05198 1.95248 A28 1.92074 -0.00037 0.00000 -0.00840 -0.00844 1.91229 A29 1.92065 -0.00458 0.00000 -0.01722 -0.01740 1.90325 A30 1.92066 -0.00458 0.00000 -0.01722 -0.01740 1.90325 A31 3.14159 -0.00114 0.00000 -0.01957 -0.01957 3.12202 A32 3.14159 -0.00065 0.00000 -0.01114 -0.01114 3.13045 D1 1.04724 0.00069 0.00000 0.00875 0.00872 1.05596 D2 -3.14159 0.00120 0.00000 0.01641 0.01639 -3.12519 D3 -1.04719 0.00074 0.00000 0.00948 0.00948 -1.03771 D4 -3.14159 0.00057 0.00000 -0.00079 -0.00076 3.14084 D5 -1.04723 0.00108 0.00000 0.00688 0.00691 -1.04032 D6 1.04717 0.00062 0.00000 -0.00005 0.00000 1.04717 D7 -1.04717 -0.00198 0.00000 -0.03236 -0.03240 -1.07957 D8 1.04719 -0.00148 0.00000 -0.02470 -0.02473 1.02246 D9 3.14159 -0.00193 0.00000 -0.03163 -0.03165 3.10994 D10 3.14093 -0.00119 0.00000 -0.01621 -0.01620 3.12473 D11 -1.04781 -0.00069 0.00000 -0.00863 -0.00861 -1.05642 D12 1.04653 -0.00074 0.00000 -0.00930 -0.00930 1.03723 D13 1.04657 -0.00107 0.00000 -0.00668 -0.00672 1.03985 D14 3.14102 -0.00057 0.00000 0.00090 0.00087 -3.14130 D15 -1.04782 -0.00062 0.00000 0.00023 0.00018 -1.04765 D16 -1.04783 0.00148 0.00000 0.02486 0.02489 -1.02293 D17 1.04662 0.00198 0.00000 0.03244 0.03248 1.07911 D18 3.14097 0.00193 0.00000 0.03178 0.03179 -3.11043 D19 1.04723 0.00019 0.00000 -0.00313 -0.00302 1.04421 D20 -3.14153 0.00073 0.00000 0.00511 0.00523 -3.13630 D21 -1.04715 0.00046 0.00000 0.00100 0.00111 -1.04603 D22 -3.14158 -0.00074 0.00000 -0.00524 -0.00536 3.13625 D23 -1.04716 -0.00019 0.00000 0.00300 0.00289 -1.04426 D24 1.04722 -0.00046 0.00000 -0.00111 -0.00122 1.04600 D25 -1.04719 -0.00027 0.00000 -0.00415 -0.00416 -1.05135 D26 1.04723 0.00027 0.00000 0.00408 0.00409 1.05132 D27 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14158 D28 3.14145 0.00130 0.00000 0.02341 0.02364 -3.11809 D29 -1.04729 -0.00036 0.00000 0.00827 0.00843 -1.03885 D30 1.04707 0.00047 0.00000 0.01585 0.01606 1.06313 D31 1.04704 0.00036 0.00000 -0.00823 -0.00840 1.03864 D32 3.14149 -0.00130 0.00000 -0.02337 -0.02361 3.11788 D33 -1.04734 -0.00047 0.00000 -0.01578 -0.01598 -1.06332 D34 -1.04734 0.00083 0.00000 0.00757 0.00761 -1.03973 D35 1.04711 -0.00083 0.00000 -0.00756 -0.00760 1.03951 D36 3.14147 0.00000 0.00000 0.00002 0.00002 3.14149 Item Value Threshold Converged? Maximum Force 0.038981 0.000015 NO RMS Force 0.005837 0.000010 NO Maximum Displacement 0.182203 0.000060 NO RMS Displacement 0.047384 0.000040 NO Predicted change in Energy=-4.002460D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.007257 0.001573 0.028772 2 6 0 -1.168805 0.855559 0.494895 3 1 0 -0.978415 1.198502 1.511106 4 1 0 -1.272455 1.708257 -0.177101 5 1 0 -2.072970 0.247889 0.467969 6 6 0 0.139546 -1.202525 0.936699 7 1 0 0.967405 -1.815855 0.579083 8 1 0 0.333695 -0.864776 1.953939 9 1 0 -0.788544 -1.772581 0.902150 10 6 0 -0.276769 -0.472298 -1.380550 11 1 0 -0.387959 0.394102 -2.033610 12 1 0 0.556524 -1.091540 -1.714706 13 1 0 -1.196513 -1.056009 -1.375881 14 6 0 1.278803 0.813682 0.003293 15 1 0 2.087200 0.175758 -0.358959 16 1 0 1.145625 1.656894 -0.677103 17 6 0 1.630691 1.323615 1.335886 18 7 0 1.887057 1.714231 2.396590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.515176 0.000000 3 H 2.138481 1.089286 0.000000 4 H 2.134451 1.090603 1.787835 0.000000 5 H 2.126203 1.089726 1.786015 1.785949 0.000000 6 C 1.515168 2.478445 2.710113 3.421543 2.686752 7 H 2.134444 3.421540 3.706916 4.243601 3.676311 8 H 2.138475 2.710327 2.484924 3.706960 3.039435 9 H 2.126222 2.686555 3.038784 3.676300 2.433220 10 C 1.511086 2.465000 3.412558 2.682257 2.676197 11 H 2.133643 2.686261 3.682486 2.440484 3.019692 12 H 2.133650 3.413253 4.243371 3.680796 3.670474 13 H 2.122702 2.674820 3.669480 3.013969 2.422418 14 C 1.521223 2.496840 2.741645 2.709562 3.430806 15 H 2.137154 3.434060 3.733784 3.697149 4.242173 16 H 2.137167 2.715198 3.083817 2.469768 3.695381 17 C 2.477744 2.960325 2.617974 3.296262 3.953173 18 N 3.482554 3.700278 3.043187 4.075100 4.642365 6 7 8 9 10 6 C 0.000000 7 H 1.090602 0.000000 8 H 1.089287 1.787839 0.000000 9 H 1.089729 1.785946 1.785999 0.000000 10 C 2.464994 2.682028 3.412554 2.676446 0.000000 11 H 3.413241 3.680636 4.243360 3.670649 1.090642 12 H 2.686287 2.440271 3.682395 3.020093 1.090641 13 H 2.674799 3.013601 3.669579 2.422671 1.089343 14 C 2.496847 2.709791 2.741436 3.430835 2.447157 15 H 2.715097 2.469895 3.083341 3.695447 2.655556 16 H 3.434069 3.697262 3.733689 4.242210 2.655466 17 C 2.960447 3.296812 2.617870 3.953132 3.773955 18 N 3.700344 4.075610 3.043050 4.642204 4.871329 11 12 13 14 15 11 H 0.000000 12 H 1.789100 0.000000 13 H 1.785831 1.785834 0.000000 14 C 2.665167 2.665161 3.394858 0.000000 15 H 2.996421 2.405632 3.651596 1.091641 0.000000 16 H 2.405542 2.996256 3.651540 1.091642 1.783688 17 C 4.036390 4.036449 4.583599 1.469578 2.097255 18 N 5.152195 5.152226 5.604835 2.628465 3.162279 16 17 18 16 H 0.000000 17 C 2.097258 0.000000 18 N 3.162373 1.159050 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.663418 -0.016953 0.000002 2 6 0 0.600865 -0.886338 -1.239358 3 1 0 -0.336190 -1.441731 -1.242532 4 1 0 0.663623 -0.248607 -2.121841 5 1 0 1.444618 -1.575601 -1.216994 6 6 0 0.600961 -0.886726 1.239086 7 1 0 0.664265 -0.249315 2.121760 8 1 0 -0.336301 -1.441770 1.242392 9 1 0 1.444430 -1.576325 1.216226 10 6 0 1.965237 0.750282 0.000074 11 1 0 2.013225 1.372475 -0.894394 12 1 0 2.013281 1.372233 0.894706 13 1 0 2.785521 0.033481 -0.000054 14 6 0 -0.469303 0.998460 0.000193 15 1 0 -0.379419 1.621315 0.892188 16 1 0 -0.379366 1.621737 -0.891501 17 6 0 -1.787252 0.348329 0.000003 18 7 0 -2.814952 -0.187609 0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4648759 1.7484873 1.7322685 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.5676901255 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.12D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "H:\Inorganic Computational\MWT_N(CH3)3(CH2CN)+_OPT_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 -0.000665 0.000001 -0.015576 Ang= -1.79 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393530112 A.U. after 14 cycles NFock= 14 Conv=0.24D-09 -V/T= 2.0099 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 7 -0.001544493 -0.001337838 -0.001677321 2 6 0.000510353 0.000619503 0.000415589 3 1 0.000694308 -0.000065218 0.000287722 4 1 0.000243390 -0.000133455 -0.000053388 5 1 0.000213536 -0.000254334 -0.000106026 6 6 0.000690998 0.000333332 0.000481599 7 1 0.000002641 0.000248950 -0.000134428 8 1 0.000195899 0.000719085 0.000119232 9 1 -0.000107926 0.000254061 -0.000219172 10 6 0.000041828 -0.000217981 -0.001151795 11 1 -0.000097784 -0.000124191 0.000165486 12 1 -0.000182739 0.000010820 0.000137165 13 1 -0.000109695 -0.000151135 -0.000373958 14 6 0.003606174 0.004487488 0.010210739 15 1 -0.000617966 -0.001288301 -0.002364437 16 1 -0.000960025 -0.000755666 -0.002480245 17 6 -0.002998719 -0.002856568 -0.004369101 18 7 0.000420221 0.000511449 0.001112338 ------------------------------------------------------------------- Cartesian Forces: Max 0.010210739 RMS 0.001936111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004382990 RMS 0.000879426 Search for a local minimum. Step number 2 out of a maximum of 95 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= -4.06D-03 DEPred=-4.00D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 5.0454D-01 5.5062D-01 Trust test= 1.02D+00 RLast= 1.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00244 0.00244 0.00244 0.04742 Eigenvalues --- 0.04842 0.04961 0.05044 0.05074 0.05505 Eigenvalues --- 0.05789 0.05790 0.05798 0.05885 0.05892 Eigenvalues --- 0.05896 0.06016 0.14236 0.14615 0.15831 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16138 Eigenvalues --- 0.23258 0.25911 0.31366 0.31403 0.31405 Eigenvalues --- 0.31989 0.34786 0.34795 0.34796 0.34796 Eigenvalues --- 0.34796 0.34796 0.34796 0.34797 0.34797 Eigenvalues --- 0.34797 0.34913 1.35970 RFO step: Lambda=-4.99636987D-04 EMin= 2.43543874D-03 Quartic linear search produced a step of 0.02054. Iteration 1 RMS(Cart)= 0.01342465 RMS(Int)= 0.00009687 Iteration 2 RMS(Cart)= 0.00009913 RMS(Int)= 0.00005733 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86327 -0.00101 0.00022 -0.00276 -0.00254 2.86073 R2 2.86325 -0.00101 0.00022 -0.00276 -0.00253 2.86072 R3 2.85554 0.00135 0.00006 0.00454 0.00461 2.86015 R4 2.87470 -0.00045 0.00046 -0.00037 0.00009 2.87478 R5 2.05845 0.00037 -0.00003 0.00100 0.00097 2.05942 R6 2.06094 -0.00009 0.00002 -0.00023 -0.00022 2.06073 R7 2.05928 -0.00003 -0.00002 -0.00013 -0.00015 2.05913 R8 2.06094 -0.00009 0.00002 -0.00023 -0.00021 2.06072 R9 2.05845 0.00037 -0.00003 0.00100 0.00097 2.05942 R10 2.05929 -0.00003 -0.00002 -0.00014 -0.00015 2.05914 R11 2.06101 -0.00019 0.00002 -0.00050 -0.00048 2.06053 R12 2.06101 -0.00019 0.00002 -0.00050 -0.00048 2.06053 R13 2.05856 0.00017 -0.00003 0.00043 0.00040 2.05896 R14 2.06290 0.00108 0.00006 0.00330 0.00336 2.06626 R15 2.06290 0.00108 0.00006 0.00330 0.00336 2.06626 R16 2.77710 -0.00438 -0.00273 -0.02214 -0.02487 2.75223 R17 2.19029 0.00128 0.00048 0.00214 0.00263 2.19291 A1 1.91542 0.00015 0.00010 -0.00308 -0.00317 1.91225 A2 1.90386 0.00029 -0.00014 0.00938 0.00927 1.91313 A3 1.93089 -0.00067 0.00042 -0.01118 -0.01087 1.92002 A4 1.90386 0.00029 -0.00014 0.00938 0.00927 1.91313 A5 1.93091 -0.00067 0.00042 -0.01121 -0.01089 1.92001 A6 1.87819 0.00064 -0.00067 0.00752 0.00692 1.88512 A7 1.90758 -0.00085 0.00015 -0.00549 -0.00535 1.90223 A8 1.90072 -0.00018 0.00001 -0.00113 -0.00113 1.89959 A9 1.89038 -0.00029 -0.00021 -0.00187 -0.00208 1.88830 A10 1.92334 0.00041 0.00005 0.00184 0.00189 1.92523 A11 1.92158 0.00055 0.00002 0.00352 0.00353 1.92512 A12 1.91975 0.00033 -0.00002 0.00294 0.00292 1.92267 A13 1.90072 -0.00018 0.00001 -0.00113 -0.00113 1.89959 A14 1.90758 -0.00085 0.00014 -0.00548 -0.00535 1.90223 A15 1.89041 -0.00029 -0.00021 -0.00190 -0.00211 1.88831 A16 1.92335 0.00041 0.00005 0.00184 0.00189 1.92524 A17 1.91974 0.00033 -0.00002 0.00295 0.00293 1.92267 A18 1.92155 0.00055 0.00002 0.00354 0.00356 1.92511 A19 1.90448 -0.00013 0.00008 -0.00066 -0.00058 1.90390 A20 1.90449 -0.00013 0.00008 -0.00067 -0.00059 1.90390 A21 1.89086 0.00058 -0.00020 0.00331 0.00311 1.89397 A22 1.92354 0.00011 0.00006 0.00068 0.00074 1.92428 A23 1.92001 -0.00021 -0.00001 -0.00130 -0.00131 1.91870 A24 1.92001 -0.00021 -0.00001 -0.00130 -0.00132 1.91870 A25 1.89615 -0.00170 -0.00009 -0.01406 -0.01429 1.88186 A26 1.89617 -0.00171 -0.00009 -0.01408 -0.01431 1.88186 A27 1.95248 -0.00224 0.00107 -0.00379 -0.00271 1.94977 A28 1.91229 0.00044 -0.00017 -0.00877 -0.00927 1.90302 A29 1.90325 0.00260 -0.00036 0.02009 0.01974 1.92299 A30 1.90325 0.00261 -0.00036 0.02012 0.01977 1.92302 A31 3.12202 0.00032 -0.00040 0.00559 0.00519 3.12721 A32 3.13045 0.00018 -0.00023 0.00324 0.00301 3.13346 D1 1.05596 -0.00054 0.00018 -0.00279 -0.00261 1.05335 D2 -3.12519 -0.00066 0.00034 -0.00454 -0.00420 -3.12939 D3 -1.03771 -0.00054 0.00019 -0.00274 -0.00254 -1.04025 D4 3.14084 0.00008 -0.00002 0.01251 0.01250 -3.12984 D5 -1.04032 -0.00004 0.00014 0.01076 0.01091 -1.02940 D6 1.04717 0.00009 0.00000 0.01256 0.01257 1.05974 D7 -1.07957 0.00065 -0.00067 0.02080 0.02012 -1.05945 D8 1.02246 0.00053 -0.00051 0.01905 0.01853 1.04099 D9 3.10994 0.00065 -0.00065 0.02085 0.02018 3.13013 D10 3.12473 0.00066 -0.00033 0.00491 0.00456 3.12929 D11 -1.05642 0.00054 -0.00018 0.00316 0.00298 -1.05344 D12 1.03723 0.00054 -0.00019 0.00312 0.00292 1.04015 D13 1.03985 0.00004 -0.00014 -0.01039 -0.01054 1.02931 D14 -3.14130 -0.00008 0.00002 -0.01214 -0.01213 3.12976 D15 -1.04765 -0.00008 0.00000 -0.01218 -0.01219 -1.05983 D16 -1.02293 -0.00053 0.00051 -0.01867 -0.01815 -1.04108 D17 1.07911 -0.00065 0.00067 -0.02042 -0.01974 1.05937 D18 -3.11043 -0.00065 0.00065 -0.02046 -0.01979 -3.13022 D19 1.04421 -0.00026 -0.00006 -0.00383 -0.00389 1.04032 D20 -3.13630 -0.00027 0.00011 -0.00381 -0.00371 -3.14000 D21 -1.04603 -0.00027 0.00002 -0.00383 -0.00381 -1.04984 D22 3.13625 0.00027 -0.00011 0.00364 0.00353 3.13977 D23 -1.04426 0.00026 0.00006 0.00365 0.00371 -1.04055 D24 1.04600 0.00026 -0.00003 0.00364 0.00361 1.04961 D25 -1.05135 0.00001 -0.00009 -0.00011 -0.00020 -1.05155 D26 1.05132 -0.00001 0.00008 -0.00009 -0.00001 1.05131 D27 3.14158 0.00000 0.00000 -0.00011 -0.00011 3.14147 D28 -3.11809 0.00035 0.00049 0.00391 0.00435 -3.11375 D29 -1.03885 -0.00107 0.00017 -0.02279 -0.02248 -1.06133 D30 1.06313 -0.00036 0.00033 -0.00943 -0.00905 1.05408 D31 1.03864 0.00107 -0.00017 0.02297 0.02265 1.06129 D32 3.11788 -0.00035 -0.00048 -0.00373 -0.00417 3.11371 D33 -1.06332 0.00036 -0.00033 0.00963 0.00925 -1.05407 D34 -1.03973 0.00071 0.00016 0.01344 0.01350 -1.02623 D35 1.03951 -0.00071 -0.00016 -0.01326 -0.01332 1.02619 D36 3.14149 0.00000 0.00000 0.00010 0.00010 -3.14159 Item Value Threshold Converged? Maximum Force 0.004383 0.000015 NO RMS Force 0.000879 0.000010 NO Maximum Displacement 0.048454 0.000060 NO RMS Displacement 0.013460 0.000040 NO Predicted change in Energy=-2.501282D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.008845 -0.000612 0.023226 2 6 0 -1.161846 0.857719 0.498141 3 1 0 -0.953807 1.202270 1.510891 4 1 0 -1.269096 1.707873 -0.176324 5 1 0 -2.066480 0.250461 0.483751 6 6 0 0.143871 -1.196254 0.939082 7 1 0 0.968607 -1.812324 0.579314 8 1 0 0.347514 -0.844650 1.950301 9 1 0 -0.786301 -1.763341 0.916160 10 6 0 -0.275771 -0.473577 -1.389506 11 1 0 -0.386085 0.393785 -2.041009 12 1 0 0.558543 -1.091818 -1.722131 13 1 0 -1.195077 -1.058386 -1.390729 14 6 0 1.276059 0.813725 0.011710 15 1 0 2.076806 0.170157 -0.362707 16 1 0 1.136796 1.648862 -0.680182 17 6 0 1.610556 1.311296 1.338994 18 7 0 1.861417 1.699293 2.403488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513832 0.000000 3 H 2.133781 1.089797 0.000000 4 H 2.132363 1.090489 1.789339 0.000000 5 H 2.123436 1.089647 1.788574 1.787615 0.000000 6 C 1.513827 2.473486 2.699033 3.416805 2.680664 7 H 2.132357 3.416804 3.694765 4.239114 3.670963 8 H 2.133778 2.699074 2.465036 3.694771 3.029424 9 H 2.123436 2.680622 3.029293 3.670959 2.425126 10 C 1.513525 2.474002 3.417674 2.686489 2.690717 11 H 2.135165 2.695241 3.686726 2.446137 3.036229 12 H 2.135165 3.419070 4.242932 3.683483 3.682170 13 H 2.127275 2.690797 3.686214 3.021993 2.446651 14 C 1.521268 2.486350 2.714924 2.704195 3.422376 15 H 2.127921 3.420916 3.709480 3.687054 4.229628 16 H 2.127920 2.701501 3.061187 2.458794 3.683917 17 C 2.464713 2.932402 2.572430 3.278087 3.921403 18 N 3.471773 3.671337 2.994870 4.056552 4.605744 6 7 8 9 10 6 C 0.000000 7 H 1.090488 0.000000 8 H 1.089798 1.789344 0.000000 9 H 1.089648 1.787615 1.788569 0.000000 10 C 2.474001 2.686442 3.417673 2.690767 0.000000 11 H 3.419067 3.683504 4.242929 3.682148 1.090386 12 H 2.695350 2.446207 3.686784 3.036466 1.090386 13 H 2.690689 3.021758 3.686157 2.446589 1.089553 14 C 2.486340 2.704225 2.714873 3.422372 2.455347 15 H 2.701476 2.458808 3.061093 3.683924 2.646380 16 H 3.420907 3.687062 3.709449 4.229627 2.646362 17 C 2.932389 3.278142 2.572368 3.921365 3.766791 18 N 3.671327 4.056621 2.994817 4.605691 4.865772 11 12 13 14 15 11 H 0.000000 12 H 1.789140 0.000000 13 H 1.784974 1.784973 0.000000 14 C 2.674459 2.674346 3.402668 0.000000 15 H 2.988735 2.397026 3.642988 1.093418 0.000000 16 H 2.397131 2.988538 3.643034 1.093418 1.780724 17 C 4.031479 4.031398 4.575845 1.456416 2.101279 18 N 5.148706 5.148642 5.598485 2.616768 3.168042 16 17 18 16 H 0.000000 17 C 2.101302 0.000000 18 N 3.168065 1.160440 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.665966 -0.018666 0.000002 2 6 0 0.580252 -0.887561 -1.236672 3 1 0 -0.371973 -1.417568 -1.232386 4 1 0 0.655634 -0.251928 -2.119539 5 1 0 1.407534 -1.596326 -1.212452 6 6 0 0.580239 -0.887355 1.236814 7 1 0 0.655711 -0.251586 2.119575 8 1 0 -0.372024 -1.417295 1.232650 9 1 0 1.407463 -1.596193 1.212674 10 6 0 1.977212 0.737238 -0.000056 11 1 0 2.030714 1.358227 -0.894736 12 1 0 2.030607 1.358553 0.894404 13 1 0 2.792975 0.014980 0.000125 14 6 0 -0.464054 0.999819 -0.000081 15 1 0 -0.351614 1.624518 0.890240 16 1 0 -0.351590 1.624397 -0.890484 17 6 0 -1.770183 0.355480 -0.000029 18 7 0 -2.802286 -0.174978 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4835894 1.7608210 1.7443138 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.1650299071 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.09D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "H:\Inorganic Computational\MWT_N(CH3)3(CH2CN)+_OPT_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000122 0.000011 0.004147 Ang= 0.48 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393727627 A.U. after 12 cycles NFock= 12 Conv=0.52D-09 -V/T= 2.0099 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 7 -0.001283991 -0.000909485 -0.000440213 2 6 -0.000271505 -0.000264104 -0.000308804 3 1 -0.000134745 -0.000048029 -0.000093190 4 1 -0.000074360 -0.000006795 0.000040049 5 1 -0.000174742 0.000190838 0.000040521 6 6 -0.000295000 -0.000231348 -0.000314893 7 1 -0.000045891 -0.000050953 0.000050048 8 1 -0.000083725 -0.000127901 -0.000076681 9 1 0.000082858 -0.000213339 0.000126633 10 6 0.000028686 0.000147948 0.000602850 11 1 -0.000020641 0.000114675 0.000164931 12 1 0.000060055 -0.000013582 0.000192555 13 1 -0.000098945 -0.000024055 0.000178400 14 6 0.000994317 0.000313705 -0.001473306 15 1 0.000089432 0.000216317 -0.000596812 16 1 0.000342136 -0.000178958 -0.000509900 17 6 0.001383942 0.001794079 0.004243880 18 7 -0.000497882 -0.000709015 -0.001826067 ------------------------------------------------------------------- Cartesian Forces: Max 0.004243880 RMS 0.000807090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002778376 RMS 0.000523232 Search for a local minimum. Step number 3 out of a maximum of 95 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= -1.98D-04 DEPred=-2.50D-04 R= 7.90D-01 TightC=F SS= 1.41D+00 RLast= 8.63D-02 DXNew= 8.4853D-01 2.5881D-01 Trust test= 7.90D-01 RLast= 8.63D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00244 0.00244 0.00244 0.00246 0.04754 Eigenvalues --- 0.04903 0.04984 0.05044 0.05255 0.05395 Eigenvalues --- 0.05539 0.05800 0.05829 0.05841 0.05869 Eigenvalues --- 0.05914 0.05924 0.14259 0.14595 0.15725 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16018 0.16428 Eigenvalues --- 0.23824 0.27484 0.31360 0.31403 0.31584 Eigenvalues --- 0.34730 0.34756 0.34796 0.34796 0.34796 Eigenvalues --- 0.34796 0.34796 0.34796 0.34797 0.34797 Eigenvalues --- 0.34810 0.37624 1.38159 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.70762331D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81446 0.18554 Iteration 1 RMS(Cart)= 0.00534218 RMS(Int)= 0.00001411 Iteration 2 RMS(Cart)= 0.00001266 RMS(Int)= 0.00000882 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86073 0.00033 0.00047 0.00012 0.00060 2.86132 R2 2.86072 0.00033 0.00047 0.00013 0.00060 2.86132 R3 2.86015 -0.00113 -0.00086 -0.00171 -0.00256 2.85758 R4 2.87478 0.00272 -0.00002 0.00680 0.00679 2.88157 R5 2.05942 -0.00013 -0.00018 -0.00004 -0.00022 2.05920 R6 2.06073 -0.00002 0.00004 -0.00011 -0.00007 2.06065 R7 2.05913 0.00004 0.00003 0.00005 0.00008 2.05922 R8 2.06072 -0.00002 0.00004 -0.00011 -0.00007 2.06065 R9 2.05942 -0.00013 -0.00018 -0.00004 -0.00022 2.05920 R10 2.05914 0.00004 0.00003 0.00005 0.00008 2.05922 R11 2.06053 -0.00001 0.00009 -0.00014 -0.00005 2.06048 R12 2.06053 0.00000 0.00009 -0.00014 -0.00005 2.06048 R13 2.05896 0.00010 -0.00007 0.00033 0.00025 2.05921 R14 2.06626 0.00014 -0.00062 0.00116 0.00054 2.06680 R15 2.06626 0.00014 -0.00062 0.00116 0.00054 2.06680 R16 2.75223 0.00278 0.00462 0.00215 0.00677 2.75899 R17 2.19291 -0.00202 -0.00049 -0.00065 -0.00114 2.19178 A1 1.91225 0.00007 0.00059 0.00034 0.00096 1.91321 A2 1.91313 -0.00018 -0.00172 -0.00083 -0.00255 1.91057 A3 1.92002 0.00017 0.00202 0.00023 0.00227 1.92228 A4 1.91313 -0.00018 -0.00172 -0.00083 -0.00255 1.91058 A5 1.92001 0.00017 0.00202 0.00024 0.00227 1.92229 A6 1.88512 -0.00004 -0.00128 0.00083 -0.00046 1.88465 A7 1.90223 0.00007 0.00099 -0.00099 0.00000 1.90223 A8 1.89959 0.00004 0.00021 -0.00016 0.00005 1.89964 A9 1.88830 0.00034 0.00039 0.00124 0.00162 1.88993 A10 1.92523 -0.00006 -0.00035 0.00012 -0.00023 1.92500 A11 1.92512 -0.00018 -0.00066 0.00009 -0.00057 1.92455 A12 1.92267 -0.00019 -0.00054 -0.00028 -0.00082 1.92184 A13 1.89959 0.00004 0.00021 -0.00016 0.00005 1.89964 A14 1.90223 0.00007 0.00099 -0.00099 0.00000 1.90224 A15 1.88831 0.00034 0.00039 0.00123 0.00162 1.88993 A16 1.92524 -0.00006 -0.00035 0.00011 -0.00024 1.92501 A17 1.92267 -0.00019 -0.00054 -0.00028 -0.00082 1.92184 A18 1.92511 -0.00018 -0.00066 0.00010 -0.00056 1.92454 A19 1.90390 -0.00020 0.00011 -0.00111 -0.00100 1.90290 A20 1.90390 -0.00020 0.00011 -0.00111 -0.00100 1.90290 A21 1.89397 -0.00020 -0.00058 -0.00027 -0.00085 1.89312 A22 1.92428 0.00023 -0.00014 0.00156 0.00143 1.92570 A23 1.91870 0.00018 0.00024 0.00044 0.00068 1.91938 A24 1.91870 0.00018 0.00024 0.00043 0.00068 1.91937 A25 1.88186 0.00005 0.00265 -0.00372 -0.00105 1.88081 A26 1.88186 0.00005 0.00266 -0.00373 -0.00105 1.88081 A27 1.94977 0.00058 0.00050 0.00197 0.00247 1.95224 A28 1.90302 -0.00051 0.00172 -0.00787 -0.00610 1.89692 A29 1.92299 -0.00009 -0.00366 0.00634 0.00267 1.92566 A30 1.92302 -0.00009 -0.00367 0.00632 0.00265 1.92567 A31 3.12721 -0.00014 -0.00096 -0.00094 -0.00190 3.12530 A32 3.13346 -0.00008 -0.00056 -0.00049 -0.00105 3.13241 D1 1.05335 0.00021 0.00048 -0.00292 -0.00244 1.05091 D2 -3.12939 0.00020 0.00078 -0.00347 -0.00269 -3.13208 D3 -1.04025 0.00019 0.00047 -0.00318 -0.00271 -1.04296 D4 -3.12984 -0.00009 -0.00232 -0.00424 -0.00656 -3.13641 D5 -1.02940 -0.00010 -0.00203 -0.00479 -0.00681 -1.03622 D6 1.05974 -0.00011 -0.00233 -0.00450 -0.00683 1.05291 D7 -1.05945 -0.00015 -0.00373 -0.00359 -0.00732 -1.06677 D8 1.04099 -0.00016 -0.00344 -0.00413 -0.00757 1.03342 D9 3.13013 -0.00017 -0.00375 -0.00385 -0.00759 3.12254 D10 3.12929 -0.00020 -0.00085 0.00362 0.00278 3.13207 D11 -1.05344 -0.00021 -0.00055 0.00307 0.00252 -1.05092 D12 1.04015 -0.00019 -0.00054 0.00334 0.00280 1.04295 D13 1.02931 0.00010 0.00196 0.00494 0.00690 1.03620 D14 3.12976 0.00009 0.00225 0.00439 0.00664 3.13640 D15 -1.05983 0.00011 0.00226 0.00466 0.00692 -1.05292 D16 -1.04108 0.00016 0.00337 0.00428 0.00765 -1.03343 D17 1.05937 0.00015 0.00366 0.00374 0.00740 1.06677 D18 -3.13022 0.00017 0.00367 0.00400 0.00767 -3.12255 D19 1.04032 0.00005 0.00072 0.00008 0.00081 1.04113 D20 -3.14000 0.00009 0.00069 0.00065 0.00134 -3.13867 D21 -1.04984 0.00007 0.00071 0.00037 0.00107 -1.04877 D22 3.13977 -0.00009 -0.00065 -0.00052 -0.00117 3.13860 D23 -1.04055 -0.00005 -0.00069 0.00005 -0.00064 -1.04119 D24 1.04961 -0.00007 -0.00067 -0.00024 -0.00091 1.04870 D25 -1.05155 -0.00002 0.00004 -0.00022 -0.00018 -1.05173 D26 1.05131 0.00002 0.00000 0.00035 0.00035 1.05167 D27 3.14147 0.00000 0.00002 0.00007 0.00009 3.14156 D28 -3.11375 0.00043 -0.00081 0.00696 0.00616 -3.10758 D29 -1.06133 -0.00012 0.00417 -0.00626 -0.00211 -1.06344 D30 1.05408 0.00015 0.00168 0.00033 0.00201 1.05608 D31 1.06129 0.00012 -0.00420 0.00623 0.00205 1.06334 D32 3.11371 -0.00043 0.00077 -0.00699 -0.00623 3.10748 D33 -1.05407 -0.00015 -0.00172 -0.00040 -0.00211 -1.05618 D34 -1.02623 0.00028 -0.00251 0.00659 0.00410 -1.02212 D35 1.02619 -0.00027 0.00247 -0.00663 -0.00417 1.02202 D36 -3.14159 0.00000 -0.00002 -0.00003 -0.00005 3.14154 Item Value Threshold Converged? Maximum Force 0.002778 0.000015 NO RMS Force 0.000523 0.000010 NO Maximum Displacement 0.016902 0.000060 NO RMS Displacement 0.005341 0.000040 NO Predicted change in Energy=-3.461581D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.009071 -0.000445 0.024709 2 6 0 -1.164439 0.856648 0.497108 3 1 0 -0.961435 1.197300 1.512073 4 1 0 -1.267902 1.709481 -0.174498 5 1 0 -2.070192 0.251173 0.476206 6 6 0 0.141986 -1.198458 0.938265 7 1 0 0.970257 -1.811334 0.581285 8 1 0 0.339499 -0.849157 1.951372 9 1 0 -0.785867 -1.769168 0.909910 10 6 0 -0.276420 -0.473334 -1.386515 11 1 0 -0.386953 0.394506 -2.037300 12 1 0 0.557997 -1.091873 -1.718242 13 1 0 -1.196029 -1.057917 -1.386283 14 6 0 1.278999 0.815584 0.011692 15 1 0 2.077934 0.171934 -0.367258 16 1 0 1.139727 1.647794 -0.684163 17 6 0 1.618408 1.316637 1.340351 18 7 0 1.870361 1.705107 2.403759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.514147 0.000000 3 H 2.133973 1.089682 0.000000 4 H 2.132647 1.090451 1.789070 0.000000 5 H 2.124942 1.089690 1.788161 1.787105 0.000000 6 C 1.514146 2.474838 2.699343 3.417914 2.684895 7 H 2.132646 3.417914 3.694547 4.239894 3.675501 8 H 2.133973 2.699348 2.464427 3.694548 3.032070 9 H 2.124941 2.684889 3.032055 3.675500 2.432975 10 C 1.512169 2.470925 3.414979 2.686393 2.685565 11 H 2.133228 2.690963 3.684094 2.444435 3.028456 12 H 2.133228 3.416328 4.240746 3.683021 3.677874 13 H 2.125563 2.685837 3.679879 3.021934 2.438595 14 C 1.524860 2.491526 2.723306 2.705628 3.428033 15 H 2.130480 3.424755 3.717664 3.687252 4.233752 16 H 2.130476 2.707489 3.072666 2.461756 3.687897 17 C 2.472713 2.943957 2.588304 3.283272 3.935445 18 N 3.478657 3.683097 3.011982 4.061541 4.621400 6 7 8 9 10 6 C 0.000000 7 H 1.090451 0.000000 8 H 1.089682 1.789072 0.000000 9 H 1.089690 1.787105 1.788158 0.000000 10 C 2.470925 2.686389 3.414980 2.685571 0.000000 11 H 3.416328 3.683033 4.240746 3.677862 1.090360 12 H 2.690995 2.444464 3.684117 3.028512 1.090360 13 H 2.685807 3.021879 3.679859 2.438568 1.089687 14 C 2.491526 2.705634 2.723303 3.428033 2.456750 15 H 2.707445 2.461713 3.072593 3.687871 2.645419 16 H 3.424750 3.687227 3.717684 4.233747 2.645365 17 C 2.944011 3.283365 2.588362 3.935481 3.772290 18 N 3.683157 4.061645 3.012052 4.621441 4.870365 11 12 13 14 15 11 H 0.000000 12 H 1.789987 0.000000 13 H 1.785487 1.785486 0.000000 14 C 2.674148 2.674118 3.404424 0.000000 15 H 2.985673 2.394279 3.642771 1.093703 0.000000 16 H 2.394255 2.985550 3.642747 1.093702 1.777309 17 C 4.034888 4.034896 4.581932 1.459996 2.106523 18 N 5.151324 5.151339 5.603702 2.619723 3.173680 16 17 18 16 H 0.000000 17 C 2.106527 0.000000 18 N 3.173700 1.159839 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.666740 -0.018119 0.000001 2 6 0 0.588010 -0.887165 -1.237417 3 1 0 -0.358744 -1.426645 -1.232183 4 1 0 0.655520 -0.250245 -2.119946 5 1 0 1.422039 -1.588152 -1.216509 6 6 0 0.588073 -0.887164 1.237422 7 1 0 0.655642 -0.250244 2.119948 8 1 0 -0.358683 -1.426638 1.232243 9 1 0 1.422095 -1.588158 1.216466 10 6 0 1.974238 0.741553 -0.000035 11 1 0 2.024705 1.362273 -0.895046 12 1 0 2.024725 1.362324 0.894940 13 1 0 2.791937 0.021284 -0.000022 14 6 0 -0.468939 0.999443 0.000029 15 1 0 -0.354907 1.626687 0.888707 16 1 0 -0.354889 1.626749 -0.888602 17 6 0 -1.777978 0.352910 -0.000001 18 7 0 -2.808149 -0.179981 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4776051 1.7546939 1.7380769 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.8678191819 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "H:\Inorganic Computational\MWT_N(CH3)3(CH2CN)+_OPT_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000042 -0.000007 -0.001488 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393761520 A.U. after 10 cycles NFock= 10 Conv=0.59D-09 -V/T= 2.0099 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 7 -0.000730971 -0.000466616 -0.000012657 2 6 0.000203093 -0.000001103 0.000016024 3 1 -0.000052582 0.000040308 -0.000005059 4 1 -0.000024706 0.000007432 0.000010720 5 1 -0.000014816 0.000002745 0.000024477 6 6 0.000085850 0.000182888 -0.000023209 7 1 -0.000006427 -0.000021260 0.000017049 8 1 0.000013501 -0.000062545 0.000017029 9 1 -0.000008720 -0.000006756 0.000026497 10 6 0.000183960 0.000162636 0.000214629 11 1 -0.000025391 -0.000031998 -0.000054557 12 1 -0.000028954 -0.000026454 -0.000055745 13 1 0.000014053 0.000011565 0.000011443 14 6 0.000568412 0.000295894 -0.000308047 15 1 -0.000034528 0.000071037 0.000049624 16 1 0.000037807 -0.000041843 0.000074205 17 6 -0.000030827 0.000085511 0.000499630 18 7 -0.000148754 -0.000201443 -0.000502051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730971 RMS 0.000195257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000559595 RMS 0.000107094 Search for a local minimum. Step number 4 out of a maximum of 95 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= -3.39D-05 DEPred=-3.46D-05 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 3.16D-02 DXNew= 8.4853D-01 9.4691D-02 Trust test= 9.79D-01 RLast= 3.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00244 0.00244 0.00244 0.00252 0.04770 Eigenvalues --- 0.04896 0.04911 0.05044 0.05241 0.05514 Eigenvalues --- 0.05749 0.05827 0.05838 0.05880 0.05904 Eigenvalues --- 0.05912 0.05992 0.14261 0.14584 0.15773 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16184 0.16376 Eigenvalues --- 0.23191 0.28194 0.31392 0.31403 0.31443 Eigenvalues --- 0.34582 0.34794 0.34796 0.34796 0.34796 Eigenvalues --- 0.34796 0.34796 0.34796 0.34797 0.34797 Eigenvalues --- 0.34924 0.36544 1.36284 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.72472846D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98517 0.01364 0.00118 Iteration 1 RMS(Cart)= 0.00205176 RMS(Int)= 0.00000261 Iteration 2 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86132 -0.00004 -0.00001 -0.00007 -0.00008 2.86125 R2 2.86132 -0.00004 -0.00001 -0.00007 -0.00008 2.86125 R3 2.85758 -0.00017 0.00003 -0.00074 -0.00070 2.85688 R4 2.88157 0.00044 -0.00010 0.00204 0.00194 2.88351 R5 2.05920 0.00000 0.00000 -0.00002 -0.00002 2.05918 R6 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R7 2.05922 0.00001 0.00000 0.00004 0.00003 2.05925 R8 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R9 2.05920 0.00000 0.00000 -0.00002 -0.00002 2.05918 R10 2.05922 0.00001 0.00000 0.00003 0.00003 2.05925 R11 2.06048 0.00001 0.00000 0.00002 0.00002 2.06051 R12 2.06048 0.00001 0.00000 0.00002 0.00003 2.06051 R13 2.05921 -0.00002 0.00000 -0.00003 -0.00004 2.05918 R14 2.06680 -0.00008 -0.00001 -0.00017 -0.00019 2.06661 R15 2.06680 -0.00008 -0.00001 -0.00017 -0.00018 2.06661 R16 2.75899 -0.00008 -0.00007 -0.00002 -0.00009 2.75891 R17 2.19178 -0.00056 0.00001 -0.00045 -0.00044 2.19134 A1 1.91321 0.00002 -0.00001 0.00031 0.00030 1.91351 A2 1.91057 0.00002 0.00003 0.00040 0.00042 1.91100 A3 1.92228 -0.00003 -0.00002 -0.00046 -0.00048 1.92180 A4 1.91058 0.00003 0.00003 0.00039 0.00042 1.91100 A5 1.92229 -0.00004 -0.00002 -0.00047 -0.00049 1.92180 A6 1.88465 0.00000 0.00000 -0.00017 -0.00017 1.88449 A7 1.90223 0.00009 0.00001 0.00057 0.00057 1.90281 A8 1.89964 0.00002 0.00000 0.00014 0.00014 1.89979 A9 1.88993 0.00001 -0.00002 0.00013 0.00011 1.89003 A10 1.92500 -0.00005 0.00000 -0.00027 -0.00027 1.92474 A11 1.92455 -0.00005 0.00000 -0.00031 -0.00031 1.92424 A12 1.92184 -0.00002 0.00001 -0.00023 -0.00022 1.92162 A13 1.89964 0.00002 0.00000 0.00014 0.00014 1.89979 A14 1.90224 0.00009 0.00001 0.00056 0.00057 1.90281 A15 1.88993 0.00001 -0.00002 0.00013 0.00011 1.89003 A16 1.92501 -0.00005 0.00000 -0.00027 -0.00027 1.92474 A17 1.92184 -0.00002 0.00001 -0.00023 -0.00022 1.92162 A18 1.92454 -0.00005 0.00000 -0.00031 -0.00031 1.92424 A19 1.90290 0.00009 0.00002 0.00053 0.00055 1.90344 A20 1.90290 0.00009 0.00002 0.00053 0.00055 1.90344 A21 1.89312 -0.00005 0.00001 -0.00053 -0.00052 1.89260 A22 1.92570 -0.00006 -0.00002 0.00001 -0.00002 1.92569 A23 1.91938 -0.00003 -0.00001 -0.00027 -0.00027 1.91910 A24 1.91937 -0.00003 -0.00001 -0.00026 -0.00027 1.91910 A25 1.88081 0.00013 0.00003 0.00061 0.00064 1.88145 A26 1.88081 0.00013 0.00003 0.00061 0.00065 1.88145 A27 1.95224 -0.00049 -0.00003 -0.00201 -0.00204 1.95020 A28 1.89692 -0.00003 0.00010 -0.00017 -0.00007 1.89685 A29 1.92566 0.00013 -0.00006 0.00050 0.00043 1.92610 A30 1.92567 0.00013 -0.00006 0.00050 0.00044 1.92610 A31 3.12530 -0.00007 0.00002 -0.00147 -0.00145 3.12386 A32 3.13241 -0.00003 0.00001 -0.00076 -0.00075 3.13166 D1 1.05091 -0.00003 0.00004 0.00196 0.00200 1.05291 D2 -3.13208 -0.00003 0.00004 0.00205 0.00210 -3.12998 D3 -1.04296 -0.00003 0.00004 0.00193 0.00198 -1.04099 D4 -3.13641 0.00003 0.00008 0.00288 0.00296 -3.13345 D5 -1.03622 0.00003 0.00009 0.00297 0.00306 -1.03315 D6 1.05291 0.00003 0.00009 0.00285 0.00294 1.05584 D7 -1.06677 0.00002 0.00008 0.00264 0.00272 -1.06405 D8 1.03342 0.00003 0.00009 0.00273 0.00282 1.03624 D9 3.12254 0.00002 0.00009 0.00261 0.00270 3.12524 D10 3.13207 0.00003 -0.00005 -0.00207 -0.00211 3.12996 D11 -1.05092 0.00003 -0.00004 -0.00198 -0.00202 -1.05294 D12 1.04295 0.00003 -0.00004 -0.00195 -0.00199 1.04096 D13 1.03620 -0.00003 -0.00009 -0.00299 -0.00308 1.03313 D14 3.13640 -0.00003 -0.00008 -0.00290 -0.00298 3.13342 D15 -1.05292 -0.00003 -0.00009 -0.00287 -0.00296 -1.05587 D16 -1.03343 -0.00003 -0.00009 -0.00274 -0.00283 -1.03626 D17 1.06677 -0.00002 -0.00009 -0.00265 -0.00274 1.06403 D18 -3.12255 -0.00002 -0.00009 -0.00262 -0.00271 -3.12526 D19 1.04113 -0.00004 -0.00001 -0.00073 -0.00073 1.04039 D20 -3.13867 -0.00001 -0.00002 -0.00008 -0.00009 -3.13876 D21 -1.04877 -0.00003 -0.00001 -0.00040 -0.00041 -1.04918 D22 3.13860 0.00001 0.00001 0.00014 0.00015 3.13875 D23 -1.04119 0.00004 0.00001 0.00079 0.00079 -1.04040 D24 1.04870 0.00003 0.00001 0.00046 0.00047 1.04918 D25 -1.05173 -0.00002 0.00000 -0.00030 -0.00029 -1.05202 D26 1.05167 0.00002 -0.00001 0.00035 0.00035 1.05201 D27 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D28 -3.10758 -0.00007 -0.00010 -0.00024 -0.00034 -3.10792 D29 -1.06344 0.00004 0.00006 0.00020 0.00026 -1.06318 D30 1.05608 -0.00001 -0.00002 -0.00002 -0.00004 1.05605 D31 1.06334 -0.00004 -0.00006 -0.00002 -0.00008 1.06326 D32 3.10748 0.00007 0.00010 0.00042 0.00051 3.10800 D33 -1.05618 0.00001 0.00002 0.00020 0.00022 -1.05596 D34 -1.02212 -0.00005 -0.00008 -0.00013 -0.00021 -1.02233 D35 1.02202 0.00005 0.00008 0.00031 0.00039 1.02241 D36 3.14154 0.00000 0.00000 0.00009 0.00009 -3.14155 Item Value Threshold Converged? Maximum Force 0.000560 0.000015 NO RMS Force 0.000107 0.000010 NO Maximum Displacement 0.009366 0.000060 NO RMS Displacement 0.002052 0.000040 NO Predicted change in Energy=-1.910334D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.009189 -0.000599 0.024292 2 6 0 -1.163988 0.857034 0.496966 3 1 0 -0.959810 1.200219 1.510828 4 1 0 -1.269186 1.708397 -0.176235 5 1 0 -2.069627 0.251262 0.479018 6 6 0 0.142558 -1.198216 0.938187 7 1 0 0.969077 -1.812526 0.579618 8 1 0 0.343020 -0.849141 1.950779 9 1 0 -0.786056 -1.767849 0.912508 10 6 0 -0.276381 -0.473348 -1.386610 11 1 0 -0.387280 0.394158 -2.037801 12 1 0 0.557645 -1.092243 -1.718702 13 1 0 -1.196033 -1.057828 -1.385887 14 6 0 1.279757 0.815962 0.011105 15 1 0 2.079083 0.172795 -0.367558 16 1 0 1.140966 1.648505 -0.684293 17 6 0 1.616899 1.315671 1.340797 18 7 0 1.865404 1.702226 2.405460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.514107 0.000000 3 H 2.134347 1.089670 0.000000 4 H 2.132715 1.090451 1.788894 0.000000 5 H 2.124998 1.089708 1.787973 1.786982 0.000000 6 C 1.514106 2.475033 2.701041 3.418092 2.684322 7 H 2.132714 3.418092 3.696538 4.240051 3.674652 8 H 2.134345 2.701052 2.467955 3.696539 3.032794 9 H 2.124999 2.684310 3.032755 3.674651 2.431518 10 C 1.511796 2.470956 3.415121 2.685271 2.687259 11 H 2.133310 2.691203 3.683788 2.443442 3.030691 12 H 2.133311 3.416561 4.241217 3.682404 3.679339 13 H 2.124838 2.685677 3.680427 3.020035 2.440237 14 C 1.525885 2.491914 2.722587 2.707147 3.428732 15 H 2.131780 3.425360 3.717365 3.688574 4.234931 16 H 2.131782 2.708249 3.071283 2.463847 3.689646 17 C 2.471824 2.942063 2.584892 3.284069 3.932697 18 N 3.476157 3.678847 3.005696 4.060892 4.615295 6 7 8 9 10 6 C 0.000000 7 H 1.090451 0.000000 8 H 1.089670 1.788894 0.000000 9 H 1.089708 1.786981 1.787972 0.000000 10 C 2.470956 2.685259 3.415120 2.687274 0.000000 11 H 3.416561 3.682396 4.241215 3.679350 1.090373 12 H 2.691206 2.443432 3.683783 3.030716 1.090374 13 H 2.685676 3.020013 3.680432 2.440252 1.089669 14 C 2.491909 2.707153 2.722568 3.428729 2.457131 15 H 2.708278 2.463890 3.071311 3.689673 2.646540 16 H 3.425359 3.688599 3.717333 4.234934 2.646580 17 C 2.942007 3.284005 2.584813 3.932648 3.771452 18 N 3.678811 4.060860 3.005638 4.615253 4.868281 11 12 13 14 15 11 H 0.000000 12 H 1.789998 0.000000 13 H 1.785311 1.785311 0.000000 14 C 2.674873 2.674869 3.404734 0.000000 15 H 2.986914 2.395973 3.643872 1.093605 0.000000 16 H 2.396019 2.986967 3.643905 1.093605 1.777106 17 C 4.034953 4.034924 4.580490 1.459950 2.106717 18 N 5.150553 5.150534 5.600411 2.619423 3.174026 16 17 18 16 H 0.000000 17 C 2.106723 0.000000 18 N 3.173999 1.159606 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.666731 -0.018339 0.000000 2 6 0 0.586090 -0.887075 -1.237462 3 1 0 -0.362612 -1.423109 -1.233900 4 1 0 0.657250 -0.250578 -2.120011 5 1 0 1.417333 -1.591364 -1.215650 6 6 0 0.586043 -0.886915 1.237571 7 1 0 0.657198 -0.250307 2.120040 8 1 0 -0.362672 -1.422927 1.234055 9 1 0 1.417269 -1.591227 1.215868 10 6 0 1.974884 0.739463 -0.000025 11 1 0 2.026857 1.360041 -0.895064 12 1 0 2.026822 1.360160 0.894934 13 1 0 2.791263 0.017727 0.000039 14 6 0 -0.468228 1.001560 -0.000083 15 1 0 -0.354027 1.628861 0.888412 16 1 0 -0.354045 1.628700 -0.888694 17 6 0 -1.776847 0.354280 -0.000004 18 7 0 -2.805629 -0.180783 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4762428 1.7563494 1.7396309 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9004119070 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "H:\Inorganic Computational\MWT_N(CH3)3(CH2CN)+_OPT_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 0.000009 0.000372 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393763585 A.U. after 10 cycles NFock= 10 Conv=0.31D-09 -V/T= 2.0099 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 7 -0.000216666 -0.000138232 -0.000001222 2 6 0.000090337 0.000000833 -0.000014813 3 1 -0.000005909 -0.000011419 0.000004756 4 1 0.000003192 0.000002804 -0.000004856 5 1 -0.000001176 -0.000014222 -0.000003513 6 6 0.000042933 0.000073685 -0.000030394 7 1 0.000004929 0.000000361 -0.000004265 8 1 -0.000013776 0.000000157 0.000002019 9 1 -0.000012328 0.000003275 -0.000007555 10 6 0.000024169 0.000041678 0.000122806 11 1 -0.000004534 -0.000011085 -0.000013093 12 1 -0.000009433 -0.000003538 -0.000014610 13 1 -0.000011987 -0.000015846 -0.000038899 14 6 0.000239362 0.000135278 -0.000064880 15 1 -0.000049836 -0.000028894 0.000043781 16 1 -0.000055348 -0.000019328 0.000042579 17 6 -0.000031307 -0.000018946 -0.000022539 18 7 0.000007378 0.000003439 0.000004700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239362 RMS 0.000060200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130734 RMS 0.000026543 Search for a local minimum. Step number 5 out of a maximum of 95 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= -2.07D-06 DEPred=-1.91D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-02 DXNew= 8.4853D-01 3.5797D-02 Trust test= 1.08D+00 RLast= 1.19D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00244 0.00244 0.00244 0.00273 0.04687 Eigenvalues --- 0.04913 0.04953 0.05046 0.05256 0.05525 Eigenvalues --- 0.05781 0.05822 0.05823 0.05882 0.05902 Eigenvalues --- 0.05913 0.05958 0.14261 0.14441 0.14851 Eigenvalues --- 0.15914 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.16119 0.17015 Eigenvalues --- 0.21254 0.27650 0.31373 0.31403 0.31561 Eigenvalues --- 0.34429 0.34790 0.34796 0.34796 0.34796 Eigenvalues --- 0.34796 0.34796 0.34797 0.34797 0.34818 Eigenvalues --- 0.34884 0.36566 1.37081 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.43812330D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06153 -0.04678 -0.00822 -0.00653 Iteration 1 RMS(Cart)= 0.00059004 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86125 -0.00008 -0.00001 -0.00027 -0.00028 2.86096 R2 2.86125 -0.00008 -0.00001 -0.00027 -0.00028 2.86096 R3 2.85688 -0.00006 -0.00005 -0.00025 -0.00030 2.85658 R4 2.88351 0.00013 0.00022 0.00055 0.00077 2.88428 R5 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05917 R6 2.06065 0.00000 0.00000 0.00002 0.00001 2.06067 R7 2.05925 0.00001 0.00000 0.00003 0.00003 2.05928 R8 2.06065 0.00000 0.00000 0.00002 0.00001 2.06067 R9 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05917 R10 2.05925 0.00001 0.00000 0.00003 0.00003 2.05928 R11 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R12 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R13 2.05918 0.00002 0.00000 0.00005 0.00006 2.05923 R14 2.06661 -0.00003 0.00002 -0.00013 -0.00011 2.06650 R15 2.06661 -0.00003 0.00002 -0.00013 -0.00011 2.06650 R16 2.75891 -0.00003 -0.00007 -0.00003 -0.00009 2.75881 R17 2.19134 0.00001 -0.00003 -0.00002 -0.00005 2.19129 A1 1.91351 0.00001 0.00001 0.00013 0.00014 1.91365 A2 1.91100 0.00000 0.00005 0.00008 0.00012 1.91112 A3 1.92180 -0.00001 -0.00007 -0.00011 -0.00018 1.92163 A4 1.91100 0.00000 0.00005 0.00007 0.00012 1.91112 A5 1.92180 -0.00001 -0.00007 -0.00010 -0.00016 1.92163 A6 1.88449 0.00000 0.00003 -0.00008 -0.00005 1.88444 A7 1.90281 0.00000 0.00000 0.00009 0.00009 1.90290 A8 1.89979 0.00000 0.00000 0.00003 0.00003 1.89981 A9 1.89003 -0.00002 0.00002 -0.00015 -0.00013 1.88990 A10 1.92474 0.00001 -0.00001 0.00008 0.00007 1.92481 A11 1.92424 0.00000 0.00000 -0.00007 -0.00007 1.92417 A12 1.92162 0.00001 -0.00001 0.00001 0.00001 1.92163 A13 1.89979 0.00000 0.00000 0.00003 0.00003 1.89981 A14 1.90281 0.00000 0.00000 0.00009 0.00009 1.90290 A15 1.89003 -0.00002 0.00002 -0.00015 -0.00013 1.88990 A16 1.92474 0.00001 -0.00001 0.00008 0.00007 1.92481 A17 1.92162 0.00001 -0.00001 0.00001 0.00001 1.92163 A18 1.92424 0.00000 0.00000 -0.00007 -0.00007 1.92417 A19 1.90344 0.00001 0.00002 0.00011 0.00012 1.90356 A20 1.90344 0.00001 0.00002 0.00011 0.00012 1.90357 A21 1.89260 0.00005 -0.00002 0.00033 0.00030 1.89290 A22 1.92569 -0.00002 0.00002 -0.00016 -0.00013 1.92555 A23 1.91910 -0.00003 -0.00002 -0.00019 -0.00020 1.91890 A24 1.91910 -0.00003 -0.00002 -0.00018 -0.00020 1.91890 A25 1.88145 -0.00005 -0.00007 -0.00023 -0.00030 1.88115 A26 1.88145 -0.00005 -0.00007 -0.00023 -0.00031 1.88115 A27 1.95020 -0.00002 -0.00011 -0.00023 -0.00033 1.94986 A28 1.89685 0.00007 -0.00015 0.00071 0.00055 1.89740 A29 1.92610 0.00003 0.00020 0.00001 0.00021 1.92630 A30 1.92610 0.00003 0.00020 -0.00001 0.00018 1.92629 A31 3.12386 0.00001 -0.00008 0.00013 0.00005 3.12391 A32 3.13166 0.00000 -0.00004 -0.00002 -0.00006 3.13159 D1 1.05291 -0.00001 0.00007 -0.00150 -0.00143 1.05148 D2 -3.12998 -0.00001 0.00006 -0.00134 -0.00127 -3.13126 D3 -1.04099 -0.00001 0.00006 -0.00139 -0.00132 -1.04231 D4 -3.13345 0.00000 0.00017 -0.00129 -0.00112 -3.13457 D5 -1.03315 0.00000 0.00016 -0.00112 -0.00096 -1.03412 D6 1.05584 0.00000 0.00016 -0.00117 -0.00101 1.05483 D7 -1.06405 -0.00001 0.00019 -0.00140 -0.00121 -1.06526 D8 1.03624 0.00000 0.00018 -0.00123 -0.00105 1.03519 D9 3.12524 0.00000 0.00019 -0.00128 -0.00110 3.12414 D10 3.12996 0.00001 -0.00006 0.00139 0.00133 3.13128 D11 -1.05294 0.00001 -0.00007 0.00156 0.00149 -1.05145 D12 1.04096 0.00001 -0.00006 0.00144 0.00138 1.04234 D13 1.03313 0.00000 -0.00016 0.00117 0.00101 1.03414 D14 3.13342 0.00000 -0.00016 0.00134 0.00118 3.13460 D15 -1.05587 0.00000 -0.00016 0.00123 0.00107 -1.05480 D16 -1.03626 0.00000 -0.00018 0.00128 0.00110 -1.03517 D17 1.06403 0.00001 -0.00019 0.00145 0.00126 1.06529 D18 -3.12526 0.00000 -0.00018 0.00133 0.00115 -3.12411 D19 1.04039 0.00000 -0.00006 -0.00008 -0.00014 1.04025 D20 -3.13876 -0.00001 -0.00001 -0.00015 -0.00016 -3.13892 D21 -1.04918 -0.00001 -0.00003 -0.00011 -0.00015 -1.04933 D22 3.13875 0.00001 0.00002 0.00017 0.00018 3.13894 D23 -1.04040 0.00000 0.00006 0.00010 0.00017 -1.04023 D24 1.04918 0.00001 0.00004 0.00014 0.00018 1.04935 D25 -1.05202 0.00000 -0.00002 0.00005 0.00003 -1.05199 D26 1.05201 0.00000 0.00003 -0.00001 0.00001 1.05202 D27 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D28 -3.10792 -0.00001 0.00010 -0.00038 -0.00028 -3.10821 D29 -1.06318 0.00001 -0.00016 0.00021 0.00005 -1.06314 D30 1.05605 0.00000 -0.00003 -0.00010 -0.00014 1.05591 D31 1.06326 -0.00001 0.00017 -0.00041 -0.00024 1.06302 D32 3.10800 0.00001 -0.00009 0.00018 0.00009 3.10809 D33 -1.05596 0.00000 0.00004 -0.00013 -0.00009 -1.05605 D34 -1.02233 -0.00001 0.00014 -0.00040 -0.00026 -1.02259 D35 1.02241 0.00001 -0.00012 0.00019 0.00007 1.02247 D36 -3.14155 0.00000 0.00001 -0.00012 -0.00012 3.14152 Item Value Threshold Converged? Maximum Force 0.000131 0.000015 NO RMS Force 0.000027 0.000010 NO Maximum Displacement 0.001796 0.000060 NO RMS Displacement 0.000590 0.000040 NO Predicted change in Energy=-2.094631D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.009326 -0.000702 0.024285 2 6 0 -1.163755 0.857109 0.497063 3 1 0 -0.959972 1.199363 1.511316 4 1 0 -1.268256 1.709030 -0.175550 5 1 0 -2.069652 0.251719 0.478210 6 6 0 0.142704 -1.198063 0.938221 7 1 0 0.969927 -1.811780 0.580236 8 1 0 0.342070 -0.848906 1.950997 9 1 0 -0.785512 -1.768342 0.911805 10 6 0 -0.276625 -0.473443 -1.386431 11 1 0 -0.387555 0.393963 -2.037750 12 1 0 0.557291 -1.092396 -1.718688 13 1 0 -1.196294 -1.057951 -1.385936 14 6 0 1.279987 0.816037 0.010883 15 1 0 2.079042 0.172529 -0.367602 16 1 0 1.140808 1.648432 -0.684523 17 6 0 1.616822 1.315713 1.340611 18 7 0 1.865155 1.702165 2.405323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513956 0.000000 3 H 2.134278 1.089667 0.000000 4 H 2.132609 1.090459 1.788943 0.000000 5 H 2.124784 1.089725 1.787939 1.787007 0.000000 6 C 1.513957 2.474911 2.700366 3.417965 2.684772 7 H 2.132609 3.417965 3.695727 4.239903 3.675253 8 H 2.134280 2.700355 2.466584 3.695726 3.032637 9 H 2.124784 2.684785 3.032675 3.675255 2.432626 10 C 1.511639 2.470813 3.414993 2.685657 2.686576 11 H 2.133262 2.691146 3.684046 2.443936 3.029808 12 H 2.133262 3.416449 4.241128 3.682647 3.678836 13 H 2.124945 2.685926 3.680405 3.020993 2.439883 14 C 1.526293 2.491974 2.723170 2.706610 3.428838 15 H 2.131869 3.425205 3.717570 3.688106 4.234777 16 H 2.131868 2.708015 3.071912 2.462988 3.689147 17 C 2.471846 2.941683 2.585062 3.282852 3.932673 18 N 3.476029 3.678297 3.005561 4.059460 4.615221 6 7 8 9 10 6 C 0.000000 7 H 1.090459 0.000000 8 H 1.089666 1.788943 0.000000 9 H 1.089726 1.787006 1.787939 0.000000 10 C 2.470813 2.685669 3.414994 2.686562 0.000000 11 H 3.416449 3.682650 4.241130 3.678832 1.090374 12 H 2.691136 2.443938 3.684046 3.029772 1.090374 13 H 2.685937 3.021028 3.680406 2.439880 1.089698 14 C 2.491981 2.706607 2.723191 3.428843 2.457293 15 H 2.707970 2.462928 3.071857 3.689110 2.646595 16 H 3.425207 3.688073 3.717613 4.234775 2.646535 17 C 2.941770 3.282965 2.585177 3.932745 3.771337 18 N 3.678389 4.059579 3.005688 4.615306 4.868048 11 12 13 14 15 11 H 0.000000 12 H 1.789916 0.000000 13 H 1.785210 1.785210 0.000000 14 C 2.675022 2.675037 3.405130 0.000000 15 H 2.987061 2.396079 3.644025 1.093546 0.000000 16 H 2.395999 2.986993 3.643973 1.093545 1.777361 17 C 4.034907 4.034960 4.580608 1.459901 2.106776 18 N 5.150436 5.150490 5.600389 2.619348 3.174058 16 17 18 16 H 0.000000 17 C 2.106765 0.000000 18 N 3.174069 1.159580 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.666842 -0.018454 0.000000 2 6 0 0.585787 -0.886837 -1.237499 3 1 0 -0.362477 -1.423636 -1.233332 4 1 0 0.655851 -0.250090 -2.119964 5 1 0 1.417576 -1.590530 -1.216422 6 6 0 0.585888 -0.886972 1.237412 7 1 0 0.655998 -0.250317 2.119940 8 1 0 -0.362363 -1.423792 1.233252 9 1 0 1.417692 -1.590643 1.216204 10 6 0 1.974930 0.739147 -0.000012 11 1 0 2.027018 1.359887 -0.894933 12 1 0 2.027101 1.359773 0.894983 13 1 0 2.791483 0.017563 -0.000096 14 6 0 -0.468277 1.001878 0.000096 15 1 0 -0.353832 1.628683 0.888836 16 1 0 -0.353828 1.628852 -0.888525 17 6 0 -1.776726 0.354367 0.000017 18 7 0 -2.805390 -0.180868 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765450 1.7565278 1.7397958 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9080800491 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "H:\Inorganic Computational\MWT_N(CH3)3(CH2CN)+_OPT_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000060 -0.000012 0.000015 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393763809 A.U. after 8 cycles NFock= 8 Conv=0.87D-09 -V/T= 2.0099 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 7 -0.000033703 -0.000020163 0.000003037 2 6 0.000018063 -0.000009940 -0.000010622 3 1 0.000001048 0.000000066 -0.000001708 4 1 -0.000004753 -0.000001779 0.000000289 5 1 -0.000005362 0.000000677 0.000002778 6 6 0.000002207 0.000017409 -0.000016424 7 1 -0.000003875 -0.000003390 0.000000594 8 1 0.000001212 0.000001012 -0.000001498 9 1 -0.000002378 -0.000003963 0.000004004 10 6 0.000007093 0.000010970 0.000030888 11 1 -0.000000158 0.000000406 -0.000005070 12 1 0.000001528 -0.000001720 -0.000004645 13 1 -0.000002444 -0.000003174 -0.000006824 14 6 0.000046359 0.000027442 -0.000021041 15 1 -0.000011631 -0.000014241 0.000019998 16 1 -0.000021846 0.000000708 0.000015617 17 6 -0.000008642 -0.000026163 -0.000070874 18 7 0.000017282 0.000025841 0.000061502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070874 RMS 0.000018944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069229 RMS 0.000010742 Search for a local minimum. Step number 6 out of a maximum of 95 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= -2.24D-07 DEPred=-2.09D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 5.32D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00244 0.00244 0.00244 0.00314 0.04572 Eigenvalues --- 0.04914 0.05012 0.05053 0.05265 0.05529 Eigenvalues --- 0.05631 0.05809 0.05823 0.05879 0.05902 Eigenvalues --- 0.05903 0.05914 0.12153 0.14265 0.14636 Eigenvalues --- 0.15930 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16050 0.16223 0.16814 Eigenvalues --- 0.22528 0.26868 0.31043 0.31404 0.31476 Eigenvalues --- 0.34372 0.34743 0.34796 0.34796 0.34796 Eigenvalues --- 0.34796 0.34796 0.34797 0.34797 0.34823 Eigenvalues --- 0.34896 0.36586 1.39420 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.72307144D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08394 -0.07344 -0.01398 0.00291 0.00057 Iteration 1 RMS(Cart)= 0.00026529 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86096 -0.00002 -0.00003 -0.00006 -0.00009 2.86088 R2 2.86096 -0.00002 -0.00003 -0.00007 -0.00009 2.86087 R3 2.85658 -0.00002 -0.00003 -0.00008 -0.00010 2.85648 R4 2.88428 0.00002 0.00006 0.00015 0.00021 2.88449 R5 2.05917 0.00000 0.00000 -0.00001 -0.00001 2.05917 R6 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R7 2.05928 0.00000 0.00000 0.00001 0.00002 2.05930 R8 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R9 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R10 2.05928 0.00000 0.00000 0.00001 0.00002 2.05930 R11 2.06051 0.00000 0.00000 0.00001 0.00001 2.06052 R12 2.06051 0.00000 0.00000 0.00001 0.00001 2.06052 R13 2.05923 0.00000 0.00000 0.00001 0.00002 2.05925 R14 2.06650 -0.00001 -0.00002 -0.00002 -0.00004 2.06647 R15 2.06650 -0.00001 -0.00002 -0.00002 -0.00003 2.06647 R16 2.75881 -0.00001 -0.00002 -0.00001 -0.00002 2.75879 R17 2.19129 0.00007 -0.00001 0.00005 0.00004 2.19133 A1 1.91365 0.00000 0.00001 0.00003 0.00004 1.91369 A2 1.91112 0.00000 0.00002 0.00000 0.00002 1.91114 A3 1.92163 0.00000 -0.00002 0.00003 0.00001 1.92164 A4 1.91112 0.00000 0.00002 0.00000 0.00002 1.91114 A5 1.92163 0.00000 -0.00002 0.00002 -0.00001 1.92163 A6 1.88444 -0.00001 -0.00001 -0.00008 -0.00009 1.88435 A7 1.90290 0.00000 0.00002 -0.00002 0.00000 1.90290 A8 1.89981 0.00000 0.00000 0.00003 0.00004 1.89985 A9 1.88990 0.00001 -0.00001 0.00004 0.00002 1.88993 A10 1.92481 0.00000 0.00000 0.00000 0.00000 1.92482 A11 1.92417 0.00000 -0.00001 -0.00002 -0.00003 1.92414 A12 1.92163 0.00000 0.00000 -0.00003 -0.00003 1.92160 A13 1.89981 0.00000 0.00000 0.00003 0.00004 1.89985 A14 1.90290 0.00000 0.00002 -0.00002 0.00000 1.90289 A15 1.88990 0.00001 -0.00001 0.00004 0.00002 1.88993 A16 1.92481 0.00000 0.00000 0.00000 0.00000 1.92482 A17 1.92163 0.00000 0.00000 -0.00003 -0.00003 1.92160 A18 1.92417 0.00000 -0.00001 -0.00002 -0.00003 1.92414 A19 1.90356 0.00000 0.00002 0.00001 0.00003 1.90360 A20 1.90357 0.00000 0.00002 0.00001 0.00003 1.90360 A21 1.89290 0.00001 0.00002 0.00008 0.00010 1.89300 A22 1.92555 0.00000 -0.00002 -0.00004 -0.00006 1.92549 A23 1.91890 -0.00001 -0.00002 -0.00003 -0.00005 1.91885 A24 1.91890 -0.00001 -0.00002 -0.00003 -0.00005 1.91885 A25 1.88115 -0.00002 -0.00001 -0.00016 -0.00017 1.88098 A26 1.88115 -0.00002 -0.00001 -0.00015 -0.00016 1.88099 A27 1.94986 0.00003 -0.00006 0.00009 0.00004 1.94990 A28 1.89740 0.00003 0.00007 0.00024 0.00031 1.89772 A29 1.92630 -0.00001 0.00000 -0.00003 -0.00003 1.92628 A30 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A31 3.12391 0.00000 -0.00001 0.00008 0.00007 3.12398 A32 3.13159 0.00001 -0.00001 0.00011 0.00010 3.13170 D1 1.05148 0.00000 -0.00009 0.00051 0.00042 1.05189 D2 -3.13126 0.00000 -0.00007 0.00052 0.00045 -3.13081 D3 -1.04231 0.00000 -0.00008 0.00052 0.00044 -1.04187 D4 -3.13457 0.00000 -0.00005 0.00053 0.00048 -3.13409 D5 -1.03412 0.00000 -0.00003 0.00054 0.00051 -1.03361 D6 1.05483 0.00000 -0.00004 0.00054 0.00050 1.05533 D7 -1.06526 0.00000 -0.00006 0.00045 0.00039 -1.06487 D8 1.03519 0.00000 -0.00004 0.00046 0.00042 1.03561 D9 3.12414 0.00000 -0.00005 0.00046 0.00041 3.12455 D10 3.13128 0.00000 0.00008 -0.00058 -0.00051 3.13078 D11 -1.05145 0.00000 0.00009 -0.00057 -0.00048 -1.05193 D12 1.04234 0.00000 0.00008 -0.00059 -0.00050 1.04183 D13 1.03414 0.00000 0.00003 -0.00060 -0.00057 1.03358 D14 3.13460 0.00000 0.00005 -0.00059 -0.00054 3.13405 D15 -1.05480 0.00000 0.00004 -0.00060 -0.00056 -1.05537 D16 -1.03517 0.00000 0.00005 -0.00051 -0.00047 -1.03563 D17 1.06529 0.00000 0.00006 -0.00050 -0.00044 1.06485 D18 -3.12411 0.00000 0.00005 -0.00052 -0.00046 -3.12458 D19 1.04025 0.00000 -0.00002 -0.00002 -0.00004 1.04021 D20 -3.13892 0.00000 -0.00002 -0.00006 -0.00008 -3.13899 D21 -1.04933 0.00000 -0.00002 -0.00004 -0.00006 -1.04939 D22 3.13894 0.00000 0.00002 0.00001 0.00003 3.13897 D23 -1.04023 0.00000 0.00002 -0.00003 -0.00001 -1.04024 D24 1.04935 0.00000 0.00002 -0.00001 0.00001 1.04936 D25 -1.05199 0.00000 0.00000 -0.00002 -0.00002 -1.05201 D26 1.05202 0.00000 0.00000 -0.00006 -0.00005 1.05197 D27 -3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14157 D28 -3.10821 0.00000 -0.00005 0.00014 0.00009 -3.10812 D29 -1.06314 0.00000 0.00003 0.00026 0.00028 -1.06285 D30 1.05591 0.00000 -0.00001 0.00022 0.00021 1.05612 D31 1.06302 0.00000 -0.00004 0.00007 0.00003 1.06305 D32 3.10809 0.00000 0.00004 0.00019 0.00023 3.10832 D33 -1.05605 0.00000 0.00000 0.00015 0.00015 -1.05590 D34 -1.02259 0.00000 -0.00005 0.00011 0.00006 -1.02253 D35 1.02247 0.00000 0.00003 0.00023 0.00026 1.02273 D36 3.14152 0.00000 -0.00001 0.00019 0.00018 -3.14148 Item Value Threshold Converged? Maximum Force 0.000069 0.000015 NO RMS Force 0.000011 0.000010 NO Maximum Displacement 0.000693 0.000060 NO RMS Displacement 0.000265 0.000040 NO Predicted change in Energy=-2.592947D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.009390 -0.000710 0.024309 2 6 0 -1.163833 0.857057 0.496982 3 1 0 -0.959933 1.199677 1.511084 4 1 0 -1.268622 1.708737 -0.175891 5 1 0 -2.069660 0.251533 0.478509 6 6 0 0.142644 -1.198039 0.938208 7 1 0 0.969574 -1.812010 0.579985 8 1 0 0.342431 -0.848892 1.950901 9 1 0 -0.785727 -1.768101 0.912154 10 6 0 -0.276507 -0.473400 -1.386400 11 1 0 -0.387417 0.394007 -2.037732 12 1 0 0.557482 -1.092279 -1.718634 13 1 0 -1.196134 -1.057990 -1.386129 14 6 0 1.280007 0.816110 0.010940 15 1 0 2.078942 0.172503 -0.367577 16 1 0 1.140587 1.648575 -0.684304 17 6 0 1.616956 1.315626 1.340685 18 7 0 1.865459 1.702075 2.405382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513910 0.000000 3 H 2.134236 1.089663 0.000000 4 H 2.132594 1.090458 1.788942 0.000000 5 H 2.124768 1.089735 1.787926 1.786992 0.000000 6 C 1.513909 2.474870 2.700537 3.417928 2.684562 7 H 2.132593 3.417928 3.695971 4.239874 3.674976 8 H 2.134233 2.700551 2.467028 3.695971 3.032665 9 H 2.124767 2.684545 3.032617 3.674973 2.432171 10 C 1.511584 2.470747 3.414919 2.685395 2.686785 11 H 2.133241 2.691099 3.683880 2.443663 3.030134 12 H 2.133241 3.416400 4.241072 3.682445 3.679014 13 H 2.124980 2.685992 3.680583 3.020713 2.440241 14 C 1.526407 2.492041 2.723029 2.706880 3.428941 15 H 2.131831 3.425152 3.717420 3.688216 4.234738 16 H 2.131835 2.707821 3.071388 2.463005 3.689112 17 C 2.471960 2.941923 2.585119 3.283459 3.932783 18 N 3.476211 3.678676 3.005830 4.060232 4.615417 6 7 8 9 10 6 C 0.000000 7 H 1.090457 0.000000 8 H 1.089664 1.788943 0.000000 9 H 1.089735 1.786993 1.787927 0.000000 10 C 2.470747 2.685380 3.414917 2.686802 0.000000 11 H 3.416400 3.682442 4.241070 3.679020 1.090380 12 H 2.691112 2.443662 3.683881 3.030180 1.090380 13 H 2.685979 3.020669 3.680581 2.440245 1.089706 14 C 2.492030 2.706879 2.723000 3.428933 2.457261 15 H 2.707897 2.463101 3.071491 3.689171 2.646380 16 H 3.425149 3.688269 3.717352 4.234742 2.646483 17 C 2.941785 3.283273 2.584940 3.932670 3.771314 18 N 3.678499 4.059985 3.005594 4.615261 4.868092 11 12 13 14 15 11 H 0.000000 12 H 1.789889 0.000000 13 H 1.785190 1.785190 0.000000 14 C 2.674983 2.674961 3.405191 0.000000 15 H 2.986872 2.395803 3.643855 1.093527 0.000000 16 H 2.395935 2.986994 3.643943 1.093527 1.777530 17 C 4.034922 4.034839 4.580725 1.459888 2.106732 18 N 5.150510 5.150410 5.600613 2.619358 3.174029 16 17 18 16 H 0.000000 17 C 2.106742 0.000000 18 N 3.174029 1.159602 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.666894 -0.018494 0.000000 2 6 0 0.586073 -0.886955 -1.237403 3 1 0 -0.362319 -1.423522 -1.233523 4 1 0 0.656633 -0.250347 -2.119928 5 1 0 1.417670 -1.590878 -1.215970 6 6 0 0.585887 -0.886847 1.237466 7 1 0 0.656348 -0.250167 2.119946 8 1 0 -0.362521 -1.423386 1.233504 9 1 0 1.417467 -1.590796 1.216201 10 6 0 1.974815 0.739285 0.000065 11 1 0 2.026943 1.359955 -0.894910 12 1 0 2.026795 1.360055 0.894979 13 1 0 2.791562 0.017909 0.000172 14 6 0 -0.468379 1.001835 -0.000119 15 1 0 -0.353893 1.628664 0.888576 16 1 0 -0.353892 1.628466 -0.888954 17 6 0 -1.776796 0.354287 -0.000036 18 7 0 -2.805522 -0.180874 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765702 1.7564489 1.7397090 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9063585691 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "H:\Inorganic Computational\MWT_N(CH3)3(CH2CN)+_OPT_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000051 0.000025 -0.000021 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393763831 A.U. after 8 cycles NFock= 8 Conv=0.35D-09 -V/T= 2.0099 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 7 0.000005512 0.000002766 0.000000411 2 6 0.000002062 -0.000004252 -0.000000950 3 1 0.000000741 0.000000620 0.000003035 4 1 -0.000000529 0.000000098 0.000000864 5 1 -0.000000445 0.000002778 0.000000481 6 6 -0.000004113 0.000001577 -0.000002109 7 1 -0.000000067 -0.000000250 0.000000996 8 1 -0.000000208 0.000000285 0.000002313 9 1 0.000002246 -0.000001530 0.000001013 10 6 0.000000069 -0.000000796 -0.000005167 11 1 -0.000000105 -0.000000125 -0.000000712 12 1 -0.000000497 -0.000000381 -0.000000612 13 1 -0.000000531 0.000000495 0.000002868 14 6 -0.000008131 -0.000006671 -0.000001024 15 1 0.000001824 -0.000001448 0.000001984 16 1 -0.000000537 0.000002624 0.000001609 17 6 -0.000002442 -0.000001851 -0.000021865 18 7 0.000005152 0.000006061 0.000016864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021865 RMS 0.000004560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019052 RMS 0.000002711 Search for a local minimum. Step number 7 out of a maximum of 95 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 7 DE= -2.18D-08 DEPred=-2.59D-08 R= 8.41D-01 Trust test= 8.41D-01 RLast= 2.17D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00244 0.00244 0.00246 0.00366 0.04562 Eigenvalues --- 0.04903 0.04946 0.05071 0.05261 0.05435 Eigenvalues --- 0.05567 0.05807 0.05823 0.05878 0.05878 Eigenvalues --- 0.05903 0.05914 0.12177 0.14322 0.14609 Eigenvalues --- 0.15937 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16017 0.16041 0.16242 0.17373 Eigenvalues --- 0.21720 0.26283 0.30980 0.31415 0.31467 Eigenvalues --- 0.34363 0.34778 0.34796 0.34796 0.34796 Eigenvalues --- 0.34796 0.34796 0.34797 0.34815 0.34861 Eigenvalues --- 0.34920 0.36831 1.35519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.06600858D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90849 0.11728 -0.04026 0.01323 0.00127 Iteration 1 RMS(Cart)= 0.00014194 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86088 0.00000 0.00000 0.00000 0.00000 2.86087 R2 2.86087 0.00000 0.00000 0.00000 0.00000 2.86088 R3 2.85648 0.00000 0.00002 0.00000 0.00001 2.85649 R4 2.88449 0.00000 -0.00004 0.00001 -0.00002 2.88447 R5 2.05917 0.00000 0.00000 0.00001 0.00001 2.05917 R6 2.06067 0.00000 0.00000 0.00000 0.00000 2.06066 R7 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R8 2.06067 0.00000 0.00000 0.00000 0.00000 2.06066 R9 2.05917 0.00000 0.00000 0.00000 0.00001 2.05917 R10 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R11 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R12 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R13 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R14 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R15 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R16 2.75879 0.00000 -0.00001 0.00001 0.00000 2.75879 R17 2.19133 0.00002 0.00000 0.00001 0.00002 2.19134 A1 1.91369 0.00000 -0.00001 -0.00001 -0.00002 1.91367 A2 1.91114 0.00000 0.00000 0.00001 0.00001 1.91115 A3 1.92164 0.00000 0.00000 -0.00001 -0.00001 1.92163 A4 1.91114 0.00000 0.00000 0.00001 0.00001 1.91115 A5 1.92163 0.00000 0.00000 0.00001 0.00001 1.92164 A6 1.88435 0.00000 0.00001 -0.00002 -0.00001 1.88434 A7 1.90290 0.00000 -0.00001 0.00000 -0.00001 1.90289 A8 1.89985 0.00000 0.00000 0.00001 0.00001 1.89985 A9 1.88993 0.00000 -0.00001 0.00003 0.00002 1.88995 A10 1.92482 0.00000 0.00001 -0.00001 0.00000 1.92481 A11 1.92414 0.00000 0.00001 -0.00001 -0.00001 1.92413 A12 1.92160 0.00000 0.00001 -0.00002 -0.00001 1.92159 A13 1.89985 0.00000 0.00000 0.00001 0.00000 1.89985 A14 1.90289 0.00000 -0.00001 0.00001 0.00000 1.90289 A15 1.88993 0.00000 -0.00001 0.00003 0.00002 1.88995 A16 1.92482 0.00000 0.00001 -0.00001 -0.00001 1.92481 A17 1.92160 0.00000 0.00001 -0.00002 -0.00001 1.92158 A18 1.92414 0.00000 0.00001 -0.00001 -0.00001 1.92413 A19 1.90360 0.00000 -0.00001 0.00001 0.00001 1.90360 A20 1.90360 0.00000 -0.00001 0.00002 0.00001 1.90360 A21 1.89300 0.00000 0.00001 -0.00003 -0.00002 1.89298 A22 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A23 1.91885 0.00000 0.00000 0.00000 0.00000 1.91886 A24 1.91885 0.00000 0.00000 0.00000 0.00000 1.91886 A25 1.88098 0.00000 0.00000 0.00001 0.00001 1.88099 A26 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A27 1.94990 0.00001 0.00001 0.00001 0.00003 1.94993 A28 1.89772 0.00000 -0.00001 0.00004 0.00003 1.89775 A29 1.92628 0.00000 0.00000 -0.00002 -0.00002 1.92626 A30 1.92629 -0.00001 -0.00001 -0.00004 -0.00005 1.92625 A31 3.12398 0.00000 0.00002 0.00000 0.00002 3.12400 A32 3.13170 0.00000 0.00000 -0.00002 -0.00001 3.13168 D1 1.05189 0.00000 -0.00010 0.00002 -0.00008 1.05182 D2 -3.13081 0.00000 -0.00010 0.00002 -0.00008 -3.13090 D3 -1.04187 0.00000 -0.00010 0.00002 -0.00008 -1.04195 D4 -3.13409 0.00000 -0.00011 0.00004 -0.00007 -3.13416 D5 -1.03361 0.00000 -0.00011 0.00003 -0.00008 -1.03368 D6 1.05533 0.00000 -0.00011 0.00003 -0.00007 1.05526 D7 -1.06487 0.00000 -0.00010 0.00002 -0.00008 -1.06495 D8 1.03561 0.00000 -0.00010 0.00001 -0.00008 1.03552 D9 3.12455 0.00000 -0.00010 0.00001 -0.00008 3.12447 D10 3.13078 0.00000 0.00011 0.00005 0.00016 3.13094 D11 -1.05193 0.00000 0.00011 0.00005 0.00016 -1.05177 D12 1.04183 0.00000 0.00011 0.00006 0.00016 1.04200 D13 1.03358 0.00000 0.00011 0.00004 0.00015 1.03373 D14 3.13405 0.00000 0.00011 0.00003 0.00015 3.13420 D15 -1.05537 0.00000 0.00011 0.00004 0.00015 -1.05522 D16 -1.03563 0.00000 0.00010 0.00004 0.00015 -1.03549 D17 1.06485 0.00000 0.00010 0.00004 0.00014 1.06499 D18 -3.12458 0.00000 0.00010 0.00005 0.00015 -3.12443 D19 1.04021 0.00000 0.00001 0.00003 0.00004 1.04024 D20 -3.13899 0.00000 0.00000 0.00004 0.00004 -3.13895 D21 -1.04939 0.00000 0.00001 0.00003 0.00004 -1.04935 D22 3.13897 0.00000 0.00000 0.00003 0.00003 3.13899 D23 -1.04024 0.00000 -0.00001 0.00004 0.00003 -1.04020 D24 1.04936 0.00000 0.00000 0.00003 0.00003 1.04939 D25 -1.05201 0.00000 0.00001 0.00004 0.00005 -1.05197 D26 1.05197 0.00000 0.00000 0.00005 0.00005 1.05202 D27 3.14157 0.00000 0.00000 0.00005 0.00005 -3.14156 D28 -3.10812 0.00000 -0.00002 -0.00023 -0.00025 -3.10837 D29 -1.06285 0.00000 -0.00003 -0.00018 -0.00020 -1.06306 D30 1.05612 0.00000 -0.00002 -0.00022 -0.00025 1.05587 D31 1.06305 0.00000 -0.00001 -0.00022 -0.00023 1.06282 D32 3.10832 0.00000 -0.00002 -0.00017 -0.00018 3.10813 D33 -1.05590 0.00000 -0.00002 -0.00021 -0.00023 -1.05612 D34 -1.02253 0.00000 -0.00001 -0.00023 -0.00024 -1.02277 D35 1.02273 0.00000 -0.00002 -0.00018 -0.00020 1.02253 D36 -3.14148 0.00000 -0.00002 -0.00022 -0.00024 3.14146 Item Value Threshold Converged? Maximum Force 0.000019 0.000015 NO RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000649 0.000060 NO RMS Displacement 0.000142 0.000040 NO Predicted change in Energy=-2.120406D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.009377 -0.000740 0.024310 2 6 0 -1.163780 0.857039 0.497054 3 1 0 -0.959867 1.199545 1.511196 4 1 0 -1.268517 1.708796 -0.175727 5 1 0 -2.069651 0.251586 0.478516 6 6 0 0.142631 -1.198101 0.938171 7 1 0 0.969633 -1.812011 0.580010 8 1 0 0.342297 -0.848989 1.950903 9 1 0 -0.785693 -1.768231 0.912008 10 6 0 -0.276533 -0.473367 -1.386420 11 1 0 -0.387396 0.394065 -2.037728 12 1 0 0.557411 -1.092290 -1.718688 13 1 0 -1.196198 -1.057895 -1.386141 14 6 0 1.280024 0.816051 0.010938 15 1 0 2.078993 0.172375 -0.367391 16 1 0 1.140669 1.648427 -0.684428 17 6 0 1.616880 1.315800 1.340617 18 7 0 1.865335 1.702418 2.405272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513908 0.000000 3 H 2.134232 1.089667 0.000000 4 H 2.132595 1.090457 1.788942 0.000000 5 H 2.124782 1.089733 1.787925 1.786984 0.000000 6 C 1.513910 2.474853 2.700476 3.417918 2.684598 7 H 2.132596 3.417918 3.695883 4.239875 3.675048 8 H 2.134236 2.700458 2.466873 3.695882 3.032603 9 H 2.124783 2.684619 3.032666 3.675052 2.432308 10 C 1.511591 2.470762 3.414932 2.685451 2.686785 11 H 2.133253 2.691141 3.683936 2.443755 3.030143 12 H 2.133254 3.416416 4.241084 3.682503 3.679016 13 H 2.124969 2.685972 3.680550 3.020747 2.440206 14 C 1.526394 2.492021 2.723041 2.706825 3.428931 15 H 2.131827 3.425144 3.717370 3.688245 4.234747 16 H 2.131823 2.707893 3.071566 2.463047 3.689141 17 C 2.471973 2.941790 2.585002 3.283179 3.932719 18 N 3.476245 3.678519 3.005665 4.059880 4.615346 6 7 8 9 10 6 C 0.000000 7 H 1.090457 0.000000 8 H 1.089667 1.788941 0.000000 9 H 1.089733 1.786984 1.787924 0.000000 10 C 2.470762 2.685470 3.414933 2.686762 0.000000 11 H 3.416416 3.682507 4.241087 3.679009 1.090381 12 H 2.691122 2.443755 3.683934 3.030080 1.090381 13 H 2.685991 3.020806 3.680553 2.440201 1.089706 14 C 2.492034 2.706824 2.723078 3.428940 2.457249 15 H 2.707802 2.462932 3.071447 3.689071 2.646489 16 H 3.425147 3.688182 3.717453 4.234742 2.646368 17 C 2.941950 3.283390 2.585211 3.932850 3.771321 18 N 3.678737 4.060182 3.005956 4.615539 4.868118 11 12 13 14 15 11 H 0.000000 12 H 1.789888 0.000000 13 H 1.785194 1.785193 0.000000 14 C 2.674956 2.674984 3.405169 0.000000 15 H 2.987014 2.395954 3.643939 1.093528 0.000000 16 H 2.395794 2.986874 3.643835 1.093528 1.777553 17 C 4.034840 4.034938 4.580725 1.459887 2.106718 18 N 5.150421 5.150545 5.600637 2.619365 3.174011 16 17 18 16 H 0.000000 17 C 2.106710 0.000000 18 N 3.174004 1.159610 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.666902 -0.018493 0.000000 2 6 0 0.585882 -0.886870 -1.237448 3 1 0 -0.362475 -1.423504 -1.233399 4 1 0 0.656202 -0.250198 -2.119944 5 1 0 1.417529 -1.590740 -1.216264 6 6 0 0.586108 -0.886953 1.237405 7 1 0 0.656543 -0.250335 2.119931 8 1 0 -0.362229 -1.423624 1.233474 9 1 0 1.417778 -1.590791 1.216045 10 6 0 1.974812 0.739319 -0.000093 11 1 0 2.026770 1.360087 -0.895011 12 1 0 2.026951 1.359997 0.894877 13 1 0 2.791558 0.017944 -0.000212 14 6 0 -0.468377 1.001812 0.000125 15 1 0 -0.353911 1.628430 0.888973 16 1 0 -0.353917 1.628633 -0.888580 17 6 0 -1.776802 0.354283 0.000046 18 7 0 -2.805549 -0.180857 -0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765690 1.7564352 1.7396893 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9057887925 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "H:\Inorganic Computational\MWT_N(CH3)3(CH2CN)+_OPT_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000042 -0.000035 -0.000004 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393763832 A.U. after 7 cycles NFock= 7 Conv=0.88D-09 -V/T= 2.0099 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 7 0.000000940 0.000001707 0.000000993 2 6 -0.000000575 -0.000000930 0.000000372 3 1 -0.000000042 0.000000303 -0.000000297 4 1 -0.000000180 0.000000580 0.000000007 5 1 0.000000235 0.000000127 -0.000000015 6 6 0.000000580 0.000001808 -0.000000473 7 1 0.000000124 -0.000000395 0.000000107 8 1 0.000000845 0.000001003 0.000000581 9 1 0.000000127 0.000000407 0.000000470 10 6 -0.000001376 -0.000001643 -0.000002037 11 1 -0.000000609 -0.000000376 0.000000883 12 1 -0.000000187 0.000000041 0.000000731 13 1 -0.000000375 -0.000000270 0.000001007 14 6 -0.000003020 -0.000001317 0.000000466 15 1 0.000000365 0.000000285 -0.000001263 16 1 0.000000482 0.000000132 -0.000001098 17 6 0.000002092 -0.000001781 0.000000697 18 7 0.000000575 0.000000318 -0.000001130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003020 RMS 0.000000954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001806 RMS 0.000000711 Search for a local minimum. Step number 8 out of a maximum of 95 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 7 8 DE= -5.24D-10 DEPred=-2.12D-09 R= 2.47D-01 Trust test= 2.47D-01 RLast= 8.62D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00244 0.00244 0.00299 0.00469 0.04603 Eigenvalues --- 0.04881 0.04994 0.05082 0.05283 0.05314 Eigenvalues --- 0.05771 0.05810 0.05826 0.05878 0.05889 Eigenvalues --- 0.05913 0.05975 0.12567 0.14375 0.14830 Eigenvalues --- 0.15877 0.15950 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16158 0.16218 0.16993 Eigenvalues --- 0.21667 0.25681 0.30879 0.31416 0.31522 Eigenvalues --- 0.34393 0.34770 0.34792 0.34796 0.34796 Eigenvalues --- 0.34796 0.34797 0.34799 0.34815 0.34864 Eigenvalues --- 0.34910 0.36686 1.31656 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.72375240D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.59958 0.37316 0.03284 -0.01424 0.00865 Iteration 1 RMS(Cart)= 0.00008668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86087 0.00000 0.00000 0.00000 0.00000 2.86087 R2 2.86088 0.00000 0.00000 0.00000 0.00000 2.86087 R3 2.85649 0.00000 0.00000 0.00000 0.00000 2.85650 R4 2.88447 0.00000 -0.00001 0.00000 -0.00001 2.88446 R5 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R6 2.06066 0.00000 0.00000 0.00000 0.00000 2.06067 R7 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R8 2.06066 0.00000 0.00000 0.00000 0.00000 2.06067 R9 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R10 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R11 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R12 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R13 2.05925 0.00000 0.00000 0.00000 0.00000 2.05924 R14 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R15 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R16 2.75879 0.00000 0.00000 0.00000 0.00000 2.75879 R17 2.19134 0.00000 0.00000 0.00001 0.00000 2.19135 A1 1.91367 0.00000 0.00000 -0.00001 0.00000 1.91366 A2 1.91115 0.00000 -0.00001 0.00001 0.00000 1.91115 A3 1.92163 0.00000 0.00001 0.00000 0.00001 1.92164 A4 1.91115 0.00000 -0.00001 0.00001 0.00000 1.91115 A5 1.92164 0.00000 0.00000 -0.00001 -0.00001 1.92164 A6 1.88434 0.00000 0.00001 0.00000 0.00000 1.88434 A7 1.90289 0.00000 0.00000 0.00000 0.00000 1.90289 A8 1.89985 0.00000 0.00000 0.00001 0.00000 1.89985 A9 1.88995 0.00000 -0.00001 0.00001 0.00000 1.88995 A10 1.92481 0.00000 0.00000 -0.00001 0.00000 1.92481 A11 1.92413 0.00000 0.00001 0.00000 0.00000 1.92413 A12 1.92159 0.00000 0.00001 -0.00001 0.00000 1.92158 A13 1.89985 0.00000 0.00000 0.00001 0.00000 1.89986 A14 1.90289 0.00000 0.00000 0.00000 0.00000 1.90289 A15 1.88995 0.00000 -0.00001 0.00001 0.00000 1.88995 A16 1.92481 0.00000 0.00000 -0.00001 0.00000 1.92481 A17 1.92158 0.00000 0.00001 -0.00001 0.00000 1.92158 A18 1.92413 0.00000 0.00001 0.00000 0.00000 1.92413 A19 1.90360 0.00000 -0.00001 0.00001 0.00000 1.90360 A20 1.90360 0.00000 -0.00001 0.00001 0.00000 1.90360 A21 1.89298 0.00000 0.00001 -0.00002 -0.00001 1.89297 A22 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A23 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A24 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A25 1.88099 0.00000 -0.00001 0.00001 0.00000 1.88099 A26 1.88099 0.00000 0.00000 0.00001 0.00001 1.88099 A27 1.94993 0.00000 0.00000 0.00000 0.00001 1.94994 A28 1.89775 0.00000 -0.00002 0.00001 0.00000 1.89775 A29 1.92626 0.00000 0.00001 -0.00002 -0.00001 1.92625 A30 1.92625 0.00000 0.00002 -0.00001 0.00000 1.92625 A31 3.12400 0.00000 0.00000 0.00000 0.00000 3.12400 A32 3.13168 0.00000 0.00001 -0.00001 0.00000 3.13168 D1 1.05182 0.00000 -0.00001 -0.00005 -0.00005 1.05176 D2 -3.13090 0.00000 0.00000 -0.00005 -0.00005 -3.13095 D3 -1.04195 0.00000 0.00000 -0.00005 -0.00006 -1.04201 D4 -3.13416 0.00000 -0.00002 -0.00004 -0.00006 -3.13421 D5 -1.03368 0.00000 -0.00002 -0.00004 -0.00006 -1.03374 D6 1.05526 0.00000 -0.00002 -0.00004 -0.00006 1.05520 D7 -1.06495 0.00000 -0.00001 -0.00004 -0.00005 -1.06500 D8 1.03552 0.00000 -0.00001 -0.00004 -0.00005 1.03548 D9 3.12447 0.00000 -0.00001 -0.00004 -0.00005 3.12442 D10 3.13094 0.00000 -0.00002 0.00003 0.00000 3.13094 D11 -1.05177 0.00000 -0.00002 0.00002 0.00000 -1.05177 D12 1.04200 0.00000 -0.00003 0.00003 0.00000 1.04200 D13 1.03373 0.00000 -0.00001 0.00002 0.00000 1.03373 D14 3.13420 0.00000 -0.00001 0.00001 0.00000 3.13420 D15 -1.05522 0.00000 -0.00001 0.00002 0.00000 -1.05521 D16 -1.03549 0.00000 -0.00002 0.00002 0.00000 -1.03548 D17 1.06499 0.00000 -0.00001 0.00002 0.00000 1.06499 D18 -3.12443 0.00000 -0.00002 0.00002 0.00000 -3.12443 D19 1.04024 0.00000 -0.00001 -0.00001 -0.00002 1.04022 D20 -3.13895 0.00000 -0.00001 -0.00001 -0.00002 -3.13898 D21 -1.04935 0.00000 -0.00001 -0.00001 -0.00002 -1.04938 D22 3.13899 0.00000 -0.00001 -0.00001 -0.00003 3.13897 D23 -1.04020 0.00000 -0.00002 -0.00001 -0.00003 -1.04023 D24 1.04939 0.00000 -0.00002 -0.00001 -0.00003 1.04937 D25 -1.05197 0.00000 -0.00002 -0.00002 -0.00003 -1.05200 D26 1.05202 0.00000 -0.00002 -0.00001 -0.00003 1.05199 D27 -3.14156 0.00000 -0.00002 -0.00002 -0.00003 3.14159 D28 -3.10837 0.00000 0.00010 0.00004 0.00014 -3.10822 D29 -1.06306 0.00000 0.00007 0.00007 0.00014 -1.06292 D30 1.05587 0.00000 0.00009 0.00006 0.00015 1.05602 D31 1.06282 0.00000 0.00009 0.00006 0.00014 1.06297 D32 3.10813 0.00000 0.00006 0.00008 0.00015 3.10828 D33 -1.05612 0.00000 0.00008 0.00007 0.00016 -1.05597 D34 -1.02277 0.00000 0.00010 0.00005 0.00015 -1.02263 D35 1.02253 0.00000 0.00007 0.00008 0.00015 1.02268 D36 3.14146 0.00000 0.00009 0.00007 0.00016 -3.14156 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000389 0.000060 NO RMS Displacement 0.000087 0.000040 NO Predicted change in Energy=-6.709112D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.009387 -0.000722 0.024304 2 6 0 -1.163815 0.857044 0.497015 3 1 0 -0.959947 1.199538 1.511170 4 1 0 -1.268530 1.708812 -0.175759 5 1 0 -2.069682 0.251588 0.478428 6 6 0 0.142633 -1.198053 0.938202 7 1 0 0.969652 -1.811958 0.580072 8 1 0 0.342280 -0.848903 1.950927 9 1 0 -0.785679 -1.768203 0.912046 10 6 0 -0.276520 -0.473395 -1.386417 11 1 0 -0.387419 0.394018 -2.037744 12 1 0 0.557452 -1.092290 -1.718666 13 1 0 -1.196161 -1.057962 -1.386120 14 6 0 1.279999 0.816080 0.010928 15 1 0 2.078953 0.172449 -0.367513 16 1 0 1.140600 1.648525 -0.684347 17 6 0 1.616949 1.315697 1.340634 18 7 0 1.865481 1.702212 2.405310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513909 0.000000 3 H 2.134234 1.089668 0.000000 4 H 2.132597 1.090457 1.788942 0.000000 5 H 2.124783 1.089733 1.787925 1.786982 0.000000 6 C 1.513909 2.474849 2.700447 3.417916 2.684621 7 H 2.132597 3.417916 3.695863 4.239877 3.675065 8 H 2.134234 2.700451 2.466838 3.695863 3.032638 9 H 2.124783 2.684616 3.032624 3.675064 2.432333 10 C 1.511594 2.470764 3.414936 2.685480 2.686760 11 H 2.133254 2.691131 3.683944 2.443774 3.030086 12 H 2.133254 3.416417 4.241086 3.682518 3.679003 13 H 2.124967 2.685980 3.680542 3.020802 2.440185 14 C 1.526389 2.492024 2.723072 2.706810 3.428932 15 H 2.131824 3.425145 3.717428 3.688200 4.234743 16 H 2.131825 2.707838 3.071512 2.462967 3.689091 17 C 2.471974 2.941888 2.585144 3.283288 3.932808 18 N 3.476249 3.678659 3.005862 4.060047 4.615484 6 7 8 9 10 6 C 0.000000 7 H 1.090457 0.000000 8 H 1.089668 1.788942 0.000000 9 H 1.089733 1.786983 1.787925 0.000000 10 C 2.470764 2.685476 3.414935 2.686765 0.000000 11 H 3.416416 3.682518 4.241086 3.679004 1.090381 12 H 2.691135 2.443773 3.683944 3.030099 1.090381 13 H 2.685976 3.020790 3.680542 2.440186 1.089705 14 C 2.492022 2.706811 2.723064 3.428930 2.457249 15 H 2.707859 2.462993 3.071539 3.689107 2.646419 16 H 3.425144 3.688214 3.717409 4.234744 2.646446 17 C 2.941853 3.283241 2.585098 3.932779 3.771324 18 N 3.678607 4.059975 3.005794 4.615438 4.868124 11 12 13 14 15 11 H 0.000000 12 H 1.789889 0.000000 13 H 1.785195 1.785196 0.000000 14 C 2.674973 2.674967 3.405165 0.000000 15 H 2.986931 2.395860 3.643877 1.093529 0.000000 16 H 2.395895 2.986963 3.643901 1.093529 1.777552 17 C 4.034901 4.034880 4.580724 1.459887 2.106711 18 N 5.150501 5.150472 5.600639 2.619367 3.174003 16 17 18 16 H 0.000000 17 C 2.106712 0.000000 18 N 3.174006 1.159611 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.666902 -0.018491 0.000000 2 6 0 0.586022 -0.886914 -1.237425 3 1 0 -0.362311 -1.423593 -1.233437 4 1 0 0.656384 -0.250269 -2.119939 5 1 0 1.417700 -1.590745 -1.216151 6 6 0 0.585970 -0.886911 1.237424 7 1 0 0.656304 -0.250265 2.119939 8 1 0 -0.362368 -1.423581 1.233401 9 1 0 1.417642 -1.590748 1.216182 10 6 0 1.974814 0.739323 0.000027 11 1 0 2.026881 1.360040 -0.894920 12 1 0 2.026839 1.360049 0.894969 13 1 0 2.791557 0.017943 0.000049 14 6 0 -0.468376 1.001807 -0.000023 15 1 0 -0.353919 1.628547 0.888741 16 1 0 -0.353917 1.628512 -0.888811 17 6 0 -1.776803 0.354282 -0.000011 18 7 0 -2.805553 -0.180854 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765760 1.7564331 1.7396867 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9057657884 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "H:\Inorganic Computational\MWT_N(CH3)3(CH2CN)+_OPT_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 0.000024 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393763832 A.U. after 7 cycles NFock= 7 Conv=0.41D-09 -V/T= 2.0099 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 7 -0.000000071 -0.000000018 0.000001073 2 6 0.000000835 0.000000257 0.000000226 3 1 0.000000631 0.000000410 -0.000000196 4 1 -0.000000148 0.000000185 -0.000000085 5 1 0.000000190 -0.000000217 0.000000540 6 6 0.000000198 0.000000305 0.000000298 7 1 0.000000177 -0.000000213 0.000000029 8 1 0.000000560 0.000000059 -0.000000366 9 1 -0.000000196 0.000000359 0.000000285 10 6 -0.000001147 -0.000000735 -0.000000418 11 1 -0.000000463 -0.000000205 0.000000570 12 1 -0.000000624 -0.000000200 0.000000583 13 1 -0.000000484 -0.000000173 0.000000406 14 6 -0.000000152 0.000000083 0.000000090 15 1 -0.000000138 0.000000086 -0.000001129 16 1 0.000000224 -0.000000591 -0.000001202 17 6 0.000000546 0.000001112 0.000002655 18 7 0.000000060 -0.000000504 -0.000003359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003359 RMS 0.000000759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002794 RMS 0.000000434 Search for a local minimum. Step number 9 out of a maximum of 95 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 7 8 9 DE= -3.81D-10 DEPred=-6.71D-10 R= 5.68D-01 Trust test= 5.68D-01 RLast= 4.80D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00244 0.00244 0.00379 0.00531 0.04596 Eigenvalues --- 0.04924 0.05026 0.05082 0.05245 0.05523 Eigenvalues --- 0.05806 0.05809 0.05847 0.05879 0.05908 Eigenvalues --- 0.05920 0.05962 0.12450 0.14613 0.15020 Eigenvalues --- 0.15664 0.15952 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16103 0.16127 0.16162 0.17213 Eigenvalues --- 0.21938 0.25902 0.30745 0.31355 0.31553 Eigenvalues --- 0.34363 0.34718 0.34787 0.34796 0.34796 Eigenvalues --- 0.34796 0.34797 0.34812 0.34845 0.34854 Eigenvalues --- 0.34912 0.36532 1.34555 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.06531463D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.67909 0.21845 0.09392 0.00458 0.00395 Iteration 1 RMS(Cart)= 0.00001963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86087 0.00000 0.00000 0.00000 0.00000 2.86087 R2 2.86087 0.00000 0.00000 0.00000 0.00000 2.86087 R3 2.85650 0.00000 0.00000 0.00000 0.00000 2.85650 R4 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R5 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R6 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R7 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R8 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R9 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R10 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R11 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R12 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R13 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 R14 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R15 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R16 2.75879 0.00000 0.00000 0.00000 0.00000 2.75879 R17 2.19135 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.91366 0.00000 0.00000 0.00000 0.00000 1.91367 A2 1.91115 0.00000 0.00000 0.00000 0.00000 1.91115 A3 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A4 1.91115 0.00000 0.00000 0.00000 0.00000 1.91115 A5 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A6 1.88434 0.00000 0.00000 0.00000 0.00000 1.88435 A7 1.90289 0.00000 0.00000 0.00000 0.00000 1.90289 A8 1.89985 0.00000 0.00000 0.00000 0.00000 1.89986 A9 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A10 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A11 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A12 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A13 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A14 1.90289 0.00000 0.00000 0.00000 0.00000 1.90289 A15 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A16 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A17 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A18 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A19 1.90360 0.00000 0.00000 0.00000 0.00000 1.90360 A20 1.90360 0.00000 0.00000 0.00000 0.00000 1.90360 A21 1.89297 0.00000 0.00000 0.00000 0.00000 1.89298 A22 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A23 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A24 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A25 1.88099 0.00000 0.00000 0.00000 0.00000 1.88100 A26 1.88099 0.00000 0.00000 0.00000 0.00000 1.88100 A27 1.94994 0.00000 0.00000 0.00000 0.00000 1.94993 A28 1.89775 0.00000 -0.00001 0.00000 -0.00001 1.89774 A29 1.92625 0.00000 0.00001 0.00000 0.00000 1.92625 A30 1.92625 0.00000 0.00000 0.00000 0.00000 1.92625 A31 3.12400 0.00000 0.00000 0.00000 0.00000 3.12400 A32 3.13168 0.00000 0.00000 0.00000 0.00000 3.13169 D1 1.05176 0.00000 0.00003 0.00000 0.00003 1.05179 D2 -3.13095 0.00000 0.00003 0.00000 0.00003 -3.13092 D3 -1.04201 0.00000 0.00003 0.00000 0.00003 -1.04198 D4 -3.13421 0.00000 0.00003 0.00000 0.00002 -3.13419 D5 -1.03374 0.00000 0.00003 0.00000 0.00002 -1.03372 D6 1.05520 0.00000 0.00003 0.00000 0.00002 1.05523 D7 -1.06500 0.00000 0.00002 0.00000 0.00002 -1.06497 D8 1.03548 0.00000 0.00002 0.00000 0.00002 1.03550 D9 3.12442 0.00000 0.00003 0.00000 0.00002 3.12444 D10 3.13094 0.00000 -0.00002 0.00000 -0.00002 3.13092 D11 -1.05177 0.00000 -0.00002 0.00000 -0.00002 -1.05179 D12 1.04200 0.00000 -0.00002 0.00000 -0.00002 1.04198 D13 1.03373 0.00000 -0.00002 0.00000 -0.00001 1.03372 D14 3.13420 0.00000 -0.00002 0.00000 -0.00001 3.13419 D15 -1.05521 0.00000 -0.00002 0.00000 -0.00001 -1.05523 D16 -1.03548 0.00000 -0.00002 0.00000 -0.00002 -1.03550 D17 1.06499 0.00000 -0.00002 0.00000 -0.00002 1.06497 D18 -3.12443 0.00000 -0.00002 0.00000 -0.00002 -3.12444 D19 1.04022 0.00000 0.00000 0.00000 0.00001 1.04023 D20 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13897 D21 -1.04938 0.00000 0.00000 0.00000 0.00000 -1.04937 D22 3.13897 0.00000 0.00000 0.00000 0.00001 3.13897 D23 -1.04023 0.00000 0.00000 0.00000 0.00000 -1.04023 D24 1.04937 0.00000 0.00000 0.00000 0.00000 1.04937 D25 -1.05200 0.00000 0.00001 0.00000 0.00001 -1.05199 D26 1.05199 0.00000 0.00001 0.00000 0.00001 1.05199 D27 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14159 D28 -3.10822 0.00000 -0.00002 0.00000 -0.00002 -3.10825 D29 -1.06292 0.00000 -0.00003 0.00000 -0.00003 -1.06294 D30 1.05602 0.00000 -0.00002 0.00000 -0.00003 1.05600 D31 1.06297 0.00000 -0.00002 0.00000 -0.00002 1.06294 D32 3.10828 0.00000 -0.00003 0.00000 -0.00003 3.10825 D33 -1.05597 0.00000 -0.00003 0.00000 -0.00003 -1.05600 D34 -1.02263 0.00000 -0.00002 0.00000 -0.00002 -1.02265 D35 1.02268 0.00000 -0.00003 0.00000 -0.00003 1.02265 D36 -3.14156 0.00000 -0.00003 0.00000 -0.00003 -3.14159 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000072 0.000060 NO RMS Displacement 0.000020 0.000040 YES Predicted change in Energy=-6.303788D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.009384 -0.000725 0.024306 2 6 0 -1.163808 0.857043 0.497020 3 1 0 -0.959927 1.199553 1.511167 4 1 0 -1.268537 1.708801 -0.175764 5 1 0 -2.069671 0.251580 0.478455 6 6 0 0.142633 -1.198062 0.938194 7 1 0 0.969639 -1.811977 0.580049 8 1 0 0.342299 -0.848922 1.950918 9 1 0 -0.785688 -1.768198 0.912045 10 6 0 -0.276523 -0.473389 -1.386417 11 1 0 -0.387414 0.394029 -2.037737 12 1 0 0.557445 -1.092289 -1.718666 13 1 0 -1.196168 -1.057949 -1.386124 14 6 0 1.280004 0.816075 0.010933 15 1 0 2.078962 0.172438 -0.367491 16 1 0 1.140618 1.648507 -0.684362 17 6 0 1.616934 1.315713 1.340637 18 7 0 1.865447 1.702250 2.405308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513909 0.000000 3 H 2.134234 1.089667 0.000000 4 H 2.132598 1.090458 1.788942 0.000000 5 H 2.124780 1.089733 1.787926 1.786984 0.000000 6 C 1.513909 2.474850 2.700462 3.417917 2.684606 7 H 2.132597 3.417917 3.695878 4.239878 3.675050 8 H 2.134234 2.700462 2.466864 3.695878 3.032630 9 H 2.124780 2.684606 3.032631 3.675050 2.432306 10 C 1.511594 2.470761 3.414934 2.685466 2.686765 11 H 2.133251 2.691127 3.683933 2.443757 3.030099 12 H 2.133251 3.416413 4.241082 3.682507 3.679003 13 H 2.124969 2.685978 3.680546 3.020780 2.440190 14 C 1.526389 2.492023 2.723059 2.706821 3.428929 15 H 2.131825 3.425145 3.717413 3.688214 4.234742 16 H 2.131825 2.707851 3.071513 2.462993 3.689105 17 C 2.471972 2.941869 2.585108 3.283281 3.932784 18 N 3.476246 3.678630 3.005815 4.060028 4.615448 6 7 8 9 10 6 C 0.000000 7 H 1.090458 0.000000 8 H 1.089667 1.788942 0.000000 9 H 1.089733 1.786984 1.787926 0.000000 10 C 2.470761 2.685466 3.414934 2.686765 0.000000 11 H 3.416413 3.682508 4.241082 3.679003 1.090380 12 H 2.691127 2.443757 3.683933 3.030099 1.090380 13 H 2.685978 3.020780 3.680546 2.440190 1.089705 14 C 2.492023 2.706821 2.723059 3.428929 2.457251 15 H 2.707850 2.462993 3.071513 3.689105 2.646434 16 H 3.425145 3.688213 3.717413 4.234742 2.646434 17 C 2.941869 3.283281 2.585108 3.932784 3.771325 18 N 3.678631 4.060029 3.005816 4.615448 4.868123 11 12 13 14 15 11 H 0.000000 12 H 1.789890 0.000000 13 H 1.785196 1.785196 0.000000 14 C 2.674968 2.674968 3.405167 0.000000 15 H 2.986944 2.395876 3.643891 1.093529 0.000000 16 H 2.395876 2.986944 3.643891 1.093529 1.777548 17 C 4.034888 4.034888 4.580725 1.459888 2.106714 18 N 5.150483 5.150483 5.600638 2.619367 3.174008 16 17 18 16 H 0.000000 17 C 2.106715 0.000000 18 N 3.174007 1.159609 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.666900 -0.018491 0.000000 2 6 0 0.585995 -0.886912 -1.237424 3 1 0 -0.362349 -1.423570 -1.233431 4 1 0 0.656366 -0.250269 -2.119939 5 1 0 1.417659 -1.590759 -1.216151 6 6 0 0.585995 -0.886909 1.237426 7 1 0 0.656367 -0.250265 2.119939 8 1 0 -0.362349 -1.423568 1.233434 9 1 0 1.417660 -1.590756 1.216154 10 6 0 1.974815 0.739319 -0.000001 11 1 0 2.026859 1.360039 -0.894946 12 1 0 2.026859 1.360040 0.894943 13 1 0 2.791557 0.017938 0.000000 14 6 0 -0.468376 1.001808 -0.000001 15 1 0 -0.353917 1.628535 0.888772 16 1 0 -0.353917 1.628534 -0.888775 17 6 0 -1.776803 0.354281 0.000000 18 7 0 -2.805551 -0.180856 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765807 1.7564338 1.7396885 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9058625751 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "H:\Inorganic Computational\MWT_N(CH3)3(CH2CN)+_OPT_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000005 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393763832 A.U. after 6 cycles NFock= 6 Conv=0.40D-09 -V/T= 2.0099 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 7 -0.000000176 0.000000007 0.000000542 2 6 0.000000403 -0.000000080 0.000000175 3 1 0.000000379 0.000000337 0.000000073 4 1 -0.000000026 0.000000040 0.000000108 5 1 0.000000023 0.000000230 0.000000571 6 6 0.000000077 0.000000438 0.000000056 7 1 0.000000002 -0.000000009 0.000000117 8 1 0.000000446 0.000000227 0.000000102 9 1 0.000000106 0.000000100 0.000000604 10 6 -0.000000443 -0.000000318 -0.000000165 11 1 -0.000000577 -0.000000363 0.000000100 12 1 -0.000000592 -0.000000339 0.000000094 13 1 -0.000000454 -0.000000162 0.000000586 14 6 0.000000075 -0.000000102 -0.000000426 15 1 -0.000000148 -0.000000210 -0.000000605 16 1 -0.000000128 -0.000000219 -0.000000566 17 6 0.000000360 0.000000237 -0.000000450 18 7 0.000000674 0.000000187 -0.000000917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000917 RMS 0.000000350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000056 Search for a local minimum. Step number 10 out of a maximum of 95 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 7 8 9 10 DE= -1.41D-10 DEPred=-6.30D-11 R= 2.23D+00 Trust test= 2.23D+00 RLast= 1.24D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00244 0.00244 0.00375 0.00532 0.04627 Eigenvalues --- 0.04937 0.05028 0.05113 0.05251 0.05475 Eigenvalues --- 0.05796 0.05809 0.05843 0.05879 0.05904 Eigenvalues --- 0.05947 0.05977 0.12661 0.14632 0.15018 Eigenvalues --- 0.15346 0.15953 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16158 0.16209 0.17775 Eigenvalues --- 0.21810 0.26035 0.30242 0.31478 0.31561 Eigenvalues --- 0.34237 0.34700 0.34781 0.34795 0.34796 Eigenvalues --- 0.34796 0.34797 0.34807 0.34853 0.34854 Eigenvalues --- 0.34927 0.36673 1.33729 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.31900398D-13. DidBck=F Rises=F RFO-DIIS coefs: 0.97703 0.01401 0.00637 0.00233 0.00026 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86087 0.00000 0.00000 0.00000 0.00000 2.86087 R2 2.86087 0.00000 0.00000 0.00000 0.00000 2.86087 R3 2.85650 0.00000 0.00000 0.00000 0.00000 2.85650 R4 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R5 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R6 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R7 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R8 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R9 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R10 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R11 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R12 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R13 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 R14 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R15 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R16 2.75879 0.00000 0.00000 0.00000 0.00000 2.75879 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A2 1.91115 0.00000 0.00000 0.00000 0.00000 1.91115 A3 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A4 1.91115 0.00000 0.00000 0.00000 0.00000 1.91115 A5 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A6 1.88435 0.00000 0.00000 0.00000 0.00000 1.88435 A7 1.90289 0.00000 0.00000 0.00000 0.00000 1.90289 A8 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A9 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A10 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A11 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A12 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A13 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A14 1.90289 0.00000 0.00000 0.00000 0.00000 1.90289 A15 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A16 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A17 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A18 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A19 1.90360 0.00000 0.00000 0.00000 0.00000 1.90360 A20 1.90360 0.00000 0.00000 0.00000 0.00000 1.90360 A21 1.89298 0.00000 0.00000 0.00000 0.00000 1.89298 A22 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A23 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A24 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A25 1.88100 0.00000 0.00000 0.00000 0.00000 1.88100 A26 1.88100 0.00000 0.00000 0.00000 0.00000 1.88100 A27 1.94993 0.00000 0.00000 0.00000 0.00000 1.94993 A28 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A29 1.92625 0.00000 0.00000 0.00000 0.00000 1.92625 A30 1.92625 0.00000 0.00000 0.00000 0.00000 1.92625 A31 3.12400 0.00000 0.00000 0.00000 0.00000 3.12400 A32 3.13169 0.00000 0.00000 0.00000 0.00000 3.13169 D1 1.05179 0.00000 0.00000 0.00000 0.00000 1.05179 D2 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D3 -1.04198 0.00000 0.00000 0.00000 0.00000 -1.04198 D4 -3.13419 0.00000 0.00000 0.00000 0.00000 -3.13419 D5 -1.03372 0.00000 0.00000 0.00000 0.00000 -1.03371 D6 1.05523 0.00000 0.00000 0.00000 0.00000 1.05523 D7 -1.06497 0.00000 0.00000 0.00000 0.00000 -1.06497 D8 1.03550 0.00000 0.00000 0.00000 0.00000 1.03550 D9 3.12444 0.00000 0.00000 0.00000 0.00000 3.12444 D10 3.13092 0.00000 0.00000 0.00000 0.00000 3.13092 D11 -1.05179 0.00000 0.00000 0.00000 0.00000 -1.05179 D12 1.04198 0.00000 0.00000 0.00000 0.00000 1.04198 D13 1.03372 0.00000 0.00000 0.00000 0.00000 1.03372 D14 3.13419 0.00000 0.00000 0.00000 0.00000 3.13419 D15 -1.05523 0.00000 0.00000 0.00000 0.00000 -1.05523 D16 -1.03550 0.00000 0.00000 0.00000 0.00000 -1.03550 D17 1.06497 0.00000 0.00000 0.00000 0.00000 1.06497 D18 -3.12444 0.00000 0.00000 0.00000 0.00000 -3.12444 D19 1.04023 0.00000 0.00000 0.00000 0.00000 1.04023 D20 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D21 -1.04937 0.00000 0.00000 0.00000 0.00000 -1.04937 D22 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D23 -1.04023 0.00000 0.00000 0.00000 0.00000 -1.04023 D24 1.04937 0.00000 0.00000 0.00000 0.00000 1.04937 D25 -1.05199 0.00000 0.00000 0.00000 0.00000 -1.05199 D26 1.05199 0.00000 0.00000 0.00000 0.00000 1.05199 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 -3.10825 0.00000 0.00000 0.00000 0.00000 -3.10825 D29 -1.06294 0.00000 0.00000 0.00000 0.00000 -1.06294 D30 1.05600 0.00000 0.00000 0.00000 0.00000 1.05600 D31 1.06294 0.00000 0.00000 0.00000 0.00000 1.06294 D32 3.10825 0.00000 0.00000 0.00000 0.00000 3.10825 D33 -1.05600 0.00000 0.00000 0.00000 0.00000 -1.05600 D34 -1.02265 0.00000 0.00000 0.00000 0.00000 -1.02265 D35 1.02265 0.00000 0.00000 0.00000 0.00000 1.02265 D36 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000002 0.000060 YES RMS Displacement 0.000000 0.000040 YES Predicted change in Energy=-6.238302D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5139 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5139 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5116 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5264 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0897 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0905 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0897 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0905 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0897 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0897 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0904 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0904 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0897 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0935 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0935 -DE/DX = 0.0 ! ! R16 R(14,17) 1.4599 -DE/DX = 0.0 ! ! R17 R(17,18) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.645 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.5007 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.1017 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.5007 -DE/DX = 0.0 ! ! A5 A(6,1,14) 110.1017 -DE/DX = 0.0 ! ! A6 A(10,1,14) 107.9651 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.0277 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.8537 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.2859 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.2835 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.2447 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.0986 -DE/DX = 0.0 ! ! A13 A(1,6,7) 108.8537 -DE/DX = 0.0 ! ! A14 A(1,6,8) 109.0277 -DE/DX = 0.0 ! ! A15 A(1,6,9) 108.2859 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.2835 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.0986 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.2448 -DE/DX = 0.0 ! ! A19 A(1,10,11) 109.0681 -DE/DX = 0.0 ! ! A20 A(1,10,12) 109.0681 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.4596 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.3227 -DE/DX = 0.0 ! ! A23 A(11,10,13) 109.9427 -DE/DX = 0.0 ! ! A24 A(12,10,13) 109.9427 -DE/DX = 0.0 ! ! A25 A(1,14,15) 107.7731 -DE/DX = 0.0 ! ! A26 A(1,14,16) 107.7731 -DE/DX = 0.0 ! ! A27 A(1,14,17) 111.7229 -DE/DX = 0.0 ! ! A28 A(15,14,16) 108.7324 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.366 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.3661 -DE/DX = 0.0 ! ! A31 L(14,17,18,3,-1) 178.9921 -DE/DX = 0.0 ! ! A32 L(14,17,18,3,-2) 179.4325 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 60.2631 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -179.3886 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -59.701 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -179.5758 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -59.2275 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 60.46 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.0185 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 59.3298 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.0174 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 179.3886 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -60.2631 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 59.701 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) 59.2276 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 179.5759 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -60.46 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -59.3298 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 61.0185 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -179.0174 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 59.6007 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -179.8498 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) -60.1246 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 179.8499 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -59.6007 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) 60.1246 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.2747 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.2747 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -180.0 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) -178.0894 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) -60.9022 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) 60.5042 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) 60.9022 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) 178.0893 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) -60.5042 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) -58.5936 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) 58.5935 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.009384 -0.000725 0.024306 2 6 0 -1.163808 0.857043 0.497020 3 1 0 -0.959927 1.199553 1.511167 4 1 0 -1.268537 1.708801 -0.175764 5 1 0 -2.069671 0.251580 0.478455 6 6 0 0.142633 -1.198062 0.938194 7 1 0 0.969639 -1.811977 0.580049 8 1 0 0.342299 -0.848922 1.950918 9 1 0 -0.785688 -1.768198 0.912045 10 6 0 -0.276523 -0.473389 -1.386417 11 1 0 -0.387414 0.394029 -2.037737 12 1 0 0.557445 -1.092289 -1.718666 13 1 0 -1.196168 -1.057949 -1.386124 14 6 0 1.280004 0.816075 0.010933 15 1 0 2.078962 0.172438 -0.367491 16 1 0 1.140618 1.648507 -0.684362 17 6 0 1.616934 1.315713 1.340637 18 7 0 1.865447 1.702250 2.405308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513909 0.000000 3 H 2.134234 1.089667 0.000000 4 H 2.132598 1.090458 1.788942 0.000000 5 H 2.124780 1.089733 1.787926 1.786984 0.000000 6 C 1.513909 2.474850 2.700462 3.417917 2.684606 7 H 2.132597 3.417917 3.695878 4.239878 3.675050 8 H 2.134234 2.700462 2.466864 3.695878 3.032630 9 H 2.124780 2.684606 3.032631 3.675050 2.432306 10 C 1.511594 2.470761 3.414934 2.685466 2.686765 11 H 2.133251 2.691127 3.683933 2.443757 3.030099 12 H 2.133251 3.416413 4.241082 3.682507 3.679003 13 H 2.124969 2.685978 3.680546 3.020780 2.440190 14 C 1.526389 2.492023 2.723059 2.706821 3.428929 15 H 2.131825 3.425145 3.717413 3.688214 4.234742 16 H 2.131825 2.707851 3.071513 2.462993 3.689105 17 C 2.471972 2.941869 2.585108 3.283281 3.932784 18 N 3.476246 3.678630 3.005815 4.060028 4.615448 6 7 8 9 10 6 C 0.000000 7 H 1.090458 0.000000 8 H 1.089667 1.788942 0.000000 9 H 1.089733 1.786984 1.787926 0.000000 10 C 2.470761 2.685466 3.414934 2.686765 0.000000 11 H 3.416413 3.682508 4.241082 3.679003 1.090380 12 H 2.691127 2.443757 3.683933 3.030099 1.090380 13 H 2.685978 3.020780 3.680546 2.440190 1.089705 14 C 2.492023 2.706821 2.723059 3.428929 2.457251 15 H 2.707850 2.462993 3.071513 3.689105 2.646434 16 H 3.425145 3.688213 3.717413 4.234742 2.646434 17 C 2.941869 3.283281 2.585108 3.932784 3.771325 18 N 3.678631 4.060029 3.005816 4.615448 4.868123 11 12 13 14 15 11 H 0.000000 12 H 1.789890 0.000000 13 H 1.785196 1.785196 0.000000 14 C 2.674968 2.674968 3.405167 0.000000 15 H 2.986944 2.395876 3.643891 1.093529 0.000000 16 H 2.395876 2.986944 3.643891 1.093529 1.777548 17 C 4.034888 4.034888 4.580725 1.459888 2.106714 18 N 5.150483 5.150483 5.600638 2.619367 3.174008 16 17 18 16 H 0.000000 17 C 2.106715 0.000000 18 N 3.174007 1.159609 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.666900 -0.018491 0.000000 2 6 0 0.585995 -0.886912 -1.237424 3 1 0 -0.362349 -1.423570 -1.233431 4 1 0 0.656366 -0.250269 -2.119939 5 1 0 1.417659 -1.590759 -1.216151 6 6 0 0.585995 -0.886909 1.237426 7 1 0 0.656367 -0.250265 2.119939 8 1 0 -0.362349 -1.423568 1.233434 9 1 0 1.417660 -1.590756 1.216154 10 6 0 1.974815 0.739319 -0.000001 11 1 0 2.026859 1.360039 -0.894946 12 1 0 2.026859 1.360040 0.894943 13 1 0 2.791557 0.017938 0.000000 14 6 0 -0.468376 1.001808 -0.000001 15 1 0 -0.353917 1.628535 0.888772 16 1 0 -0.353917 1.628534 -0.888775 17 6 0 -1.776803 0.354281 0.000000 18 7 0 -2.805551 -0.180856 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765807 1.7564338 1.7396885 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21469 -1.07876 -0.97240 Alpha occ. eigenvalues -- -0.94005 -0.93738 -0.83533 -0.74401 -0.72367 Alpha occ. eigenvalues -- -0.71781 -0.66918 -0.65224 -0.61722 -0.60855 Alpha occ. eigenvalues -- -0.60036 -0.59333 -0.59177 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18183 -0.14118 -0.12381 -0.08298 -0.07808 Alpha virt. eigenvalues -- -0.07107 -0.06115 -0.04149 -0.03693 -0.03557 Alpha virt. eigenvalues -- -0.02097 -0.02023 -0.01672 0.00411 0.01292 Alpha virt. eigenvalues -- 0.02381 0.03357 0.03897 0.17189 0.27895 Alpha virt. eigenvalues -- 0.27957 0.28843 0.29389 0.34991 0.36062 Alpha virt. eigenvalues -- 0.39366 0.41894 0.44265 0.47140 0.49042 Alpha virt. eigenvalues -- 0.51999 0.52643 0.54753 0.57855 0.58818 Alpha virt. eigenvalues -- 0.60940 0.61921 0.63651 0.64205 0.66896 Alpha virt. eigenvalues -- 0.68196 0.68247 0.69544 0.71482 0.72655 Alpha virt. eigenvalues -- 0.73282 0.74515 0.77622 0.77825 0.80149 Alpha virt. eigenvalues -- 0.81860 0.82387 0.99769 1.02748 1.09795 Alpha virt. eigenvalues -- 1.24654 1.25279 1.26100 1.26315 1.29062 Alpha virt. eigenvalues -- 1.30689 1.34489 1.37104 1.45171 1.52360 Alpha virt. eigenvalues -- 1.55027 1.60004 1.60936 1.61381 1.63369 Alpha virt. eigenvalues -- 1.65754 1.66703 1.68696 1.68959 1.76404 Alpha virt. eigenvalues -- 1.77187 1.81553 1.82005 1.82651 1.83825 Alpha virt. eigenvalues -- 1.86019 1.86804 1.89076 1.89091 1.90518 Alpha virt. eigenvalues -- 1.90879 1.92028 1.94658 1.97168 2.07532 Alpha virt. eigenvalues -- 2.10270 2.11241 2.16830 2.20413 2.21351 Alpha virt. eigenvalues -- 2.31451 2.38771 2.40794 2.43288 2.43652 Alpha virt. eigenvalues -- 2.45536 2.46556 2.47905 2.49433 2.53354 Alpha virt. eigenvalues -- 2.61615 2.65556 2.67043 2.67452 2.71158 Alpha virt. eigenvalues -- 2.71236 2.73172 2.76835 2.80024 2.94405 Alpha virt. eigenvalues -- 2.99815 3.03127 3.03352 3.15005 3.19421 Alpha virt. eigenvalues -- 3.20224 3.21974 3.22346 3.23270 3.29896 Alpha virt. eigenvalues -- 3.31094 3.90478 3.97323 4.09731 4.30694 Alpha virt. eigenvalues -- 4.32286 4.33552 4.54454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.853250 0.229814 -0.027984 -0.029743 -0.028147 0.229814 2 C 0.229814 4.953241 0.387882 0.388589 0.389953 -0.044244 3 H -0.027984 0.387882 0.469173 -0.021642 -0.020524 -0.002683 4 H -0.029743 0.388589 -0.021642 0.497749 -0.022774 0.003663 5 H -0.028147 0.389953 -0.020524 -0.022774 0.490777 -0.003285 6 C 0.229814 -0.044244 -0.002683 0.003663 -0.003285 4.953241 7 H -0.029743 0.003663 0.000029 -0.000188 0.000030 0.388589 8 H -0.027984 -0.002683 0.002661 0.000029 -0.000364 0.387882 9 H -0.028147 -0.003285 -0.000364 0.000030 0.003275 0.389953 10 C 0.234965 -0.043510 0.003515 -0.002727 -0.002941 -0.043510 11 H -0.028731 -0.002932 0.000025 0.003106 -0.000404 0.003738 12 H -0.028731 0.003738 -0.000174 0.000011 0.000032 -0.002932 13 H -0.028042 -0.003011 -0.000007 -0.000379 0.002966 -0.003011 14 C 0.221242 -0.042348 -0.006126 -0.001305 0.003877 -0.042348 15 H -0.031022 0.003578 0.000103 0.000016 -0.000144 -0.002918 16 H -0.031022 -0.002918 -0.000257 0.003119 -0.000047 0.003578 17 C -0.037546 -0.005725 0.009685 -0.001204 0.000176 -0.005725 18 N -0.001096 -0.001584 0.002227 -0.000019 0.000025 -0.001584 7 8 9 10 11 12 1 N -0.029743 -0.027984 -0.028147 0.234965 -0.028731 -0.028731 2 C 0.003663 -0.002683 -0.003285 -0.043510 -0.002932 0.003738 3 H 0.000029 0.002661 -0.000364 0.003515 0.000025 -0.000174 4 H -0.000188 0.000029 0.000030 -0.002727 0.003106 0.000011 5 H 0.000030 -0.000364 0.003275 -0.002941 -0.000404 0.000032 6 C 0.388589 0.387882 0.389953 -0.043510 0.003738 -0.002932 7 H 0.497749 -0.021642 -0.022774 -0.002727 0.000011 0.003106 8 H -0.021642 0.469173 -0.020524 0.003515 -0.000174 0.000025 9 H -0.022774 -0.020524 0.490777 -0.002941 0.000032 -0.000404 10 C -0.002727 0.003515 -0.002941 4.926306 0.389359 0.389359 11 H 0.000011 -0.000174 0.000032 0.389359 0.495960 -0.023096 12 H 0.003106 0.000025 -0.000404 0.389359 -0.023096 0.495960 13 H -0.000379 -0.000007 0.002966 0.391931 -0.022245 -0.022245 14 C -0.001305 -0.006126 0.003877 -0.045880 -0.003098 -0.003098 15 H 0.003119 -0.000257 -0.000047 -0.002246 -0.000471 0.003455 16 H 0.000016 0.000103 -0.000144 -0.002246 0.003455 -0.000471 17 C -0.001204 0.009685 0.000176 0.004182 0.000126 0.000126 18 N -0.000019 0.002227 0.000025 -0.000043 0.000001 0.000001 13 14 15 16 17 18 1 N -0.028042 0.221242 -0.031022 -0.031022 -0.037546 -0.001096 2 C -0.003011 -0.042348 0.003578 -0.002918 -0.005725 -0.001584 3 H -0.000007 -0.006126 0.000103 -0.000257 0.009685 0.002227 4 H -0.000379 -0.001305 0.000016 0.003119 -0.001204 -0.000019 5 H 0.002966 0.003877 -0.000144 -0.000047 0.000176 0.000025 6 C -0.003011 -0.042348 -0.002918 0.003578 -0.005725 -0.001584 7 H -0.000379 -0.001305 0.003119 0.000016 -0.001204 -0.000019 8 H -0.000007 -0.006126 -0.000257 0.000103 0.009685 0.002227 9 H 0.002966 0.003877 -0.000047 -0.000144 0.000176 0.000025 10 C 0.391931 -0.045880 -0.002246 -0.002246 0.004182 -0.000043 11 H -0.022245 -0.003098 -0.000471 0.003455 0.000126 0.000001 12 H -0.022245 -0.003098 0.003455 -0.000471 0.000126 0.000001 13 H 0.488265 0.003615 -0.000018 -0.000018 -0.000216 0.000000 14 C 0.003615 5.056411 0.386243 0.386243 0.258834 -0.080165 15 H -0.000018 0.386243 0.471656 -0.020931 -0.029257 -0.000374 16 H -0.000018 0.386243 -0.020931 0.471655 -0.029257 -0.000374 17 C -0.000216 0.258834 -0.029257 -0.029257 4.680690 0.792323 18 N 0.000000 -0.080165 -0.000374 -0.000374 0.792323 6.682903 Mulliken charges: 1 1 N -0.411144 2 C -0.208218 3 H 0.204461 4 H 0.183668 5 H 0.187521 6 C -0.208218 7 H 0.183668 8 H 0.204461 9 H 0.187521 10 C -0.194360 11 H 0.185335 12 H 0.185335 13 H 0.189832 14 C -0.088546 15 H 0.219515 16 H 0.219515 17 C 0.354132 18 N -0.394474 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.411144 2 C 0.367430 6 C 0.367430 10 C 0.366143 14 C 0.350483 17 C 0.354132 18 N -0.394474 Electronic spatial extent (au): = 802.2019 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6749 Y= 1.0109 Z= 0.0000 Tot= 5.7642 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9024 YY= -33.6705 ZZ= -34.6167 XY= -1.8541 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5059 YY= 2.7260 ZZ= 1.7798 XY= -1.8541 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.0478 YYY= 1.2373 ZZZ= 0.0000 XYY= 5.5353 XXY= 5.1574 XXZ= 0.0000 XZZ= 5.7463 YZZ= -0.9983 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.2151 YYYY= -189.5970 ZZZZ= -178.0659 XXXY= -9.8146 XXXZ= 0.0000 YYYX= -3.1013 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -126.8888 XXZZ= -134.7302 YYZZ= -55.9446 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0608 N-N= 3.159058625751D+02 E-N=-1.330070698819D+03 KE= 3.033943383967D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RB3LYP|6-31G(d,p)|C5H11N2(1+)|MWT1 2|09-Mar-2015|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integr al=grid=ultrafine scf=conver=9||N(CH3)3 (CH2CN)+ Optimization 631G B3L YP||1,1|N,-0.0093840826,-0.0007246019,0.0243060972|C,-1.1638078864,0.8 57043473,0.4970202775|H,-0.9599266454,1.1995526475,1.5111674254|H,-1.2 685373975,1.7088007554,-0.1757641233|H,-2.069670627,0.2515796114,0.478 4548685|C,0.1426331063,-1.1980624768,0.9381944197|H,0.9696387089,-1.81 19772215,0.5800491894|H,0.3422986695,-0.8489220367,1.9509180427|H,-0.7 856882477,-1.768197654,0.912044744|C,-0.2765232128,-0.473389339,-1.386 4170708|H,-0.3874139829,0.3940289779,-2.0377373211|H,0.5574453519,-1.0 922886197,-1.7186661892|H,-1.1961683812,-1.0579492761,-1.386123721|C,1 .2800041057,0.8160749766,0.0109328013|H,2.0789617219,0.1724383102,-0.3 674905461|H,1.140617642,1.6485068578,-0.6843615697|C,1.6169340502,1.31 5713281,1.3406365307|N,1.8654466685,1.7022504822,2.4053076555||Version =EM64W-G09RevD.01|State=1-A|HF=-306.3937638|RMSD=4.042e-010|RMSF=3.503 e-007|Dipole=-1.0206162,-1.0239023,-1.7472731|Quadrupole=1.0768165,0.5 231387,-1.5999551,-0.6016958,-2.0730593,-1.9453893|PG=C01 [X(C5H11N2)] ||@ FLOATING POINT NUMBERS ARE LIKE SANDPILES: EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND AND YOU PICK UP A LITTLE DIRT. Job cpu time: 0 days 0 hours 9 minutes 23.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 09 14:39:09 2015.