Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3400. 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 18-Nov-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\PJM_NCH33CN_opt.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; --------------- NCH33CH2CN+ opt --------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.03467 -1.28167 0.00223 H 0.03533 -1.28168 0.00223 H -1.39134 -1.78607 0.87588 H -1.39135 -1.78607 -0.87142 C -3.08799 0.17028 0.00223 H -3.44466 -0.33581 0.8749 H -3.44464 1.17909 0.00418 H -3.44466 -0.33242 -0.8724 C -1.03465 0.89622 1.25963 H 0.03535 0.89602 1.25974 H -1.39112 1.90509 1.25953 H -1.39149 0.39195 2.13329 C -1.03465 0.89622 -1.25518 H -1.39144 1.90498 -1.25526 H -1.39118 0.39173 -2.12883 C 0.50535 0.89641 -1.25506 N 1.65195 0.89665 -1.25515 N -1.54799 0.17026 0.00223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,18) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,18) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,18) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.54 estimate D2E/DX2 ! ! R16 R(13,18) 1.54 estimate D2E/DX2 ! ! R17 R(16,17) 1.1466 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,18) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,18) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,18) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,18) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,18) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,18) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,18) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,18) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,18) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4712 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4713 estimate D2E/DX2 ! ! A21 A(14,13,18) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,18) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,18) 109.4712 estimate D2E/DX2 ! ! A25 A(1,18,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,18,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,18,13) 109.4712 estimate D2E/DX2 ! ! A28 A(5,18,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,18,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,18,13) 109.4713 estimate D2E/DX2 ! ! A31 L(13,16,17,2,-1) 180.009 estimate D2E/DX2 ! ! A32 L(13,16,17,2,-2) 179.9947 estimate D2E/DX2 ! ! D1 D(2,1,18,5) 179.9999 estimate D2E/DX2 ! ! D2 D(2,1,18,9) -60.0002 estimate D2E/DX2 ! ! D3 D(2,1,18,13) 59.9999 estimate D2E/DX2 ! ! D4 D(3,1,18,5) -60.0001 estimate D2E/DX2 ! ! D5 D(3,1,18,9) 59.9999 estimate D2E/DX2 ! ! D6 D(3,1,18,13) 179.9999 estimate D2E/DX2 ! ! D7 D(4,1,18,5) 59.9999 estimate D2E/DX2 ! ! D8 D(4,1,18,9) 179.9999 estimate D2E/DX2 ! ! D9 D(4,1,18,13) -60.0001 estimate D2E/DX2 ! ! D10 D(6,5,18,1) 59.8889 estimate D2E/DX2 ! ! D11 D(6,5,18,9) -60.1111 estimate D2E/DX2 ! ! D12 D(6,5,18,13) 179.8889 estimate D2E/DX2 ! ! D13 D(7,5,18,1) 179.8889 estimate D2E/DX2 ! ! D14 D(7,5,18,9) 59.8889 estimate D2E/DX2 ! ! D15 D(7,5,18,13) -60.1111 estimate D2E/DX2 ! ! D16 D(8,5,18,1) -60.1111 estimate D2E/DX2 ! ! D17 D(8,5,18,9) 179.8889 estimate D2E/DX2 ! ! D18 D(8,5,18,13) 59.8889 estimate D2E/DX2 ! ! D19 D(10,9,18,1) 59.9878 estimate D2E/DX2 ! ! D20 D(10,9,18,5) 179.9878 estimate D2E/DX2 ! ! D21 D(10,9,18,13) -60.0122 estimate D2E/DX2 ! ! D22 D(11,9,18,1) 179.9878 estimate D2E/DX2 ! ! D23 D(11,9,18,5) -60.0122 estimate D2E/DX2 ! ! D24 D(11,9,18,13) 59.9878 estimate D2E/DX2 ! ! D25 D(12,9,18,1) -60.0122 estimate D2E/DX2 ! ! D26 D(12,9,18,5) 59.9878 estimate D2E/DX2 ! ! D27 D(12,9,18,13) 179.9878 estimate D2E/DX2 ! ! D28 D(14,13,18,1) 179.9906 estimate D2E/DX2 ! ! D29 D(14,13,18,5) 59.9906 estimate D2E/DX2 ! ! D30 D(14,13,18,9) -60.0094 estimate D2E/DX2 ! ! D31 D(15,13,18,1) 59.9906 estimate D2E/DX2 ! ! D32 D(15,13,18,5) -60.0094 estimate D2E/DX2 ! ! D33 D(15,13,18,9) 179.9906 estimate D2E/DX2 ! ! D34 D(16,13,18,1) -60.0094 estimate D2E/DX2 ! ! D35 D(16,13,18,5) 179.9906 estimate D2E/DX2 ! ! D36 D(16,13,18,9) 59.9906 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 6 0 -1.034672 -1.281668 0.002229 2 1 0 0.035328 -1.281681 0.002226 3 1 0 -1.391343 -1.786066 0.875882 4 1 0 -1.391347 -1.786068 -0.871421 5 6 0 -3.087988 0.170283 0.002229 6 1 0 -3.444660 -0.335809 0.874901 7 1 0 -3.444642 1.179091 0.004185 8 1 0 -3.444661 -0.332420 -0.872399 9 6 0 -1.034645 0.896220 1.259634 10 1 0 0.035355 0.896021 1.259741 11 1 0 -1.391125 1.905092 1.259527 12 1 0 -1.391493 0.391946 2.133285 13 6 0 -1.034645 0.896220 -1.255176 14 1 0 -1.391435 1.904982 -1.255259 15 1 0 -1.391183 0.391726 -2.128827 16 6 0 0.505355 0.896407 -1.255057 17 7 0 1.651955 0.896650 -1.255147 18 7 0 -1.547988 0.170264 0.002229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514810 3.444314 2.732979 2.732977 0.000000 6 H 2.732078 3.710331 2.513833 3.060880 1.070000 7 H 3.444313 4.262111 3.710532 3.711452 1.070000 8 H 2.733878 3.711655 3.063606 2.515788 1.070000 9 C 2.514809 2.732978 2.732976 3.444314 2.514809 10 H 2.732878 2.514702 3.062091 3.710920 3.444314 11 H 3.444314 3.710942 3.711042 4.262112 2.733076 12 H 2.733076 3.062394 2.514915 3.711065 2.732879 13 C 2.514809 2.732976 3.444314 2.732979 2.514809 14 H 3.444314 3.711030 4.262112 3.710954 2.732901 15 H 2.732901 3.062126 3.710937 2.514728 2.733054 16 C 2.948976 2.558467 3.915868 3.307616 3.875581 17 N 3.680221 2.989915 4.582566 4.075034 4.957384 18 N 1.540000 2.148263 2.148263 2.148263 1.540000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.733878 2.732078 3.444313 0.000000 10 H 3.711605 3.710380 4.262112 1.070000 0.000000 11 H 3.063753 2.513939 3.710604 1.070000 1.747303 12 H 2.515681 3.060732 3.711380 1.070000 1.747303 13 C 3.444313 2.733878 2.732078 2.514810 2.733077 14 H 3.711396 2.515705 3.060766 2.733054 3.062508 15 H 3.710587 3.063720 2.513916 3.444315 3.711027 16 C 4.653782 4.155487 4.154403 2.948774 2.558341 17 N 5.659641 5.257469 5.256672 3.679938 2.989658 18 N 2.148263 2.148263 2.148263 1.540000 2.148263 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732879 3.444315 0.000000 14 H 2.514786 3.710999 1.070000 0.000000 15 H 3.710959 4.262113 1.070000 1.747303 0.000000 16 C 3.307145 3.915785 1.540000 2.148263 2.148263 17 N 4.074416 4.582442 2.686600 3.206081 3.206080 18 N 2.148263 2.148263 1.540000 2.148263 2.148263 16 17 18 16 C 0.000000 17 N 1.146600 0.000000 18 N 2.514809 3.514009 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 6 0 0.552745 -0.888629 1.257533 2 1 0 -0.400760 -1.374147 1.257704 3 1 0 1.328332 -1.625763 1.257540 4 1 0 0.641804 -0.277190 2.131095 5 6 0 2.052970 0.689847 -0.000245 6 1 0 2.828557 -0.047283 0.001719 7 1 0 2.142598 1.299550 -0.874962 8 1 0 2.141258 1.302795 0.872337 9 6 0 0.552462 -0.888955 -1.257276 10 1 0 -0.400958 -1.374641 -1.256998 11 1 0 0.641109 -0.277711 -2.131016 12 1 0 1.328178 -1.625953 -1.257375 13 6 0 -0.435630 1.051980 -0.000011 14 1 0 -0.346671 1.663297 -0.873669 15 1 0 -0.346672 1.663315 0.873634 16 6 0 -1.807962 0.353193 -0.000004 17 7 0 -2.829820 -0.166901 0.000001 18 7 0 0.680637 -0.008939 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4075109 1.7077330 1.6987621 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 312.9397318105 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= 1.25D-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) = -306.384945314 A.U. after 15 cycles NFock= 15 Conv=0.39D-09 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -14.66948 -14.50896 -10.47429 -10.42570 -10.41952 Alpha occ. eigenvalues -- -10.41951 -10.40141 -1.19926 -1.07859 -0.96298 Alpha occ. eigenvalues -- -0.93809 -0.93546 -0.83773 -0.73273 -0.72161 Alpha occ. eigenvalues -- -0.71626 -0.66458 -0.65269 -0.61994 -0.60979 Alpha occ. eigenvalues -- -0.59960 -0.59703 -0.59297 -0.59260 -0.52112 Alpha occ. eigenvalues -- -0.50946 -0.50310 Alpha virt. eigenvalues -- -0.17585 -0.12991 -0.11993 -0.08630 -0.08113 Alpha virt. eigenvalues -- -0.07936 -0.06025 -0.04124 -0.03668 -0.03489 Alpha virt. eigenvalues -- -0.03006 -0.01727 -0.01640 0.00524 0.00647 Alpha virt. eigenvalues -- 0.02825 0.02888 0.03747 0.17560 0.27217 Alpha virt. eigenvalues -- 0.27274 0.28131 0.29187 0.34404 0.35073 Alpha virt. eigenvalues -- 0.39287 0.42544 0.44925 0.46903 0.48223 Alpha virt. eigenvalues -- 0.52675 0.53099 0.55532 0.57973 0.59379 Alpha virt. eigenvalues -- 0.61779 0.62271 0.63714 0.64648 0.67513 Alpha virt. eigenvalues -- 0.68572 0.68954 0.69525 0.72859 0.73989 Alpha virt. eigenvalues -- 0.74377 0.75909 0.78540 0.79268 0.79878 Alpha virt. eigenvalues -- 0.81811 0.82514 1.00070 1.03727 1.09554 Alpha virt. eigenvalues -- 1.23146 1.23537 1.25001 1.25494 1.27710 Alpha virt. eigenvalues -- 1.30226 1.34780 1.37181 1.44358 1.51428 Alpha virt. eigenvalues -- 1.53928 1.57774 1.58157 1.59215 1.62321 Alpha virt. eigenvalues -- 1.63580 1.63957 1.65460 1.67143 1.74981 Alpha virt. eigenvalues -- 1.78522 1.82961 1.83203 1.84063 1.84454 Alpha virt. eigenvalues -- 1.87860 1.88658 1.89189 1.90869 1.92949 Alpha virt. eigenvalues -- 1.93269 1.94859 1.95365 1.97312 2.08002 Alpha virt. eigenvalues -- 2.11888 2.13468 2.18140 2.21219 2.22022 Alpha virt. eigenvalues -- 2.31433 2.38268 2.40891 2.44237 2.44885 Alpha virt. eigenvalues -- 2.46266 2.49645 2.50801 2.52530 2.54152 Alpha virt. eigenvalues -- 2.61879 2.69390 2.69763 2.70641 2.71961 Alpha virt. eigenvalues -- 2.71984 2.75507 2.75569 2.79877 2.96153 Alpha virt. eigenvalues -- 3.03263 3.07846 3.08297 3.18222 3.23851 Alpha virt. eigenvalues -- 3.24381 3.25353 3.25566 3.26961 3.33121 Alpha virt. eigenvalues -- 3.34693 3.87141 3.95777 4.05024 4.29247 Alpha virt. eigenvalues -- 4.32330 4.33053 4.51491 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.935160 0.389970 0.391918 0.390964 -0.039556 -0.002489 2 H 0.389970 0.465930 -0.021429 -0.022939 0.003146 -0.000007 3 H 0.391918 -0.021429 0.486656 -0.023830 -0.002284 0.002453 4 H 0.390964 -0.022939 -0.023830 0.494107 -0.002232 -0.000324 5 C -0.039556 0.003146 -0.002284 -0.002232 4.904786 0.394440 6 H -0.002489 -0.000007 0.002453 -0.000324 0.394440 0.481570 7 H 0.003344 -0.000153 0.000025 0.000001 0.391817 -0.023251 8 H -0.002382 0.000014 -0.000349 0.002680 0.391807 -0.023253 9 C -0.040169 -0.002420 -0.002635 0.003294 -0.039557 -0.002485 10 H -0.002417 0.002282 -0.000293 0.000029 0.003146 -0.000008 11 H 0.003293 0.000029 0.000024 -0.000166 -0.002247 -0.000320 12 H -0.002636 -0.000293 0.002688 0.000024 -0.002268 0.002443 13 C -0.040642 -0.005301 0.003485 -0.001173 -0.039551 0.003086 14 H 0.003238 0.000106 -0.000130 0.000010 -0.001583 -0.000039 15 H -0.002408 -0.000269 -0.000042 0.002715 -0.001597 -0.000039 16 C -0.006556 0.009991 0.000190 -0.000949 0.003286 -0.000155 17 N -0.001782 0.002383 0.000029 -0.000012 -0.000036 0.000000 18 N 0.231607 -0.026573 -0.025914 -0.027923 0.233540 -0.025266 7 8 9 10 11 12 1 C 0.003344 -0.002382 -0.040169 -0.002417 0.003293 -0.002636 2 H -0.000153 0.000014 -0.002420 0.002282 0.000029 -0.000293 3 H 0.000025 -0.000349 -0.002635 -0.000293 0.000024 0.002688 4 H 0.000001 0.002680 0.003294 0.000029 -0.000166 0.000024 5 C 0.391817 0.391807 -0.039557 0.003146 -0.002247 -0.002268 6 H -0.023251 -0.023253 -0.002485 -0.000008 -0.000320 0.002443 7 H 0.492349 -0.024516 -0.002387 0.000016 0.002690 -0.000352 8 H -0.024516 0.492383 0.003344 -0.000153 0.000001 0.000025 9 C -0.002387 0.003344 4.935166 0.389970 0.390964 0.391916 10 H 0.000016 -0.000153 0.389970 0.465925 -0.022936 -0.021431 11 H 0.002690 0.000001 0.390964 -0.022936 0.494104 -0.023829 12 H -0.000352 0.000025 0.391916 -0.021431 -0.023829 0.486661 13 C -0.002311 -0.002310 -0.040645 -0.005304 -0.001169 0.003485 14 H 0.002718 -0.000354 -0.002409 -0.000268 0.002715 -0.000042 15 H -0.000351 0.002728 0.003238 0.000106 0.000010 -0.000130 16 C 0.000056 0.000058 -0.006552 0.009991 -0.000951 0.000190 17 N 0.000001 0.000001 -0.001784 0.002384 -0.000012 0.000029 18 N -0.027020 -0.027024 0.231607 -0.026573 -0.027920 -0.025920 13 14 15 16 17 18 1 C -0.040642 0.003238 -0.002408 -0.006556 -0.001782 0.231607 2 H -0.005301 0.000106 -0.000269 0.009991 0.002383 -0.026573 3 H 0.003485 -0.000130 -0.000042 0.000190 0.000029 -0.025914 4 H -0.001173 0.000010 0.002715 -0.000949 -0.000012 -0.027923 5 C -0.039551 -0.001583 -0.001597 0.003286 -0.000036 0.233540 6 H 0.003086 -0.000039 -0.000039 -0.000155 0.000000 -0.025266 7 H -0.002311 0.002718 -0.000351 0.000056 0.000001 -0.027020 8 H -0.002310 -0.000354 0.002728 0.000058 0.000001 -0.027024 9 C -0.040645 -0.002409 0.003238 -0.006552 -0.001784 0.231607 10 H -0.005304 -0.000268 0.000106 0.009991 0.002384 -0.026573 11 H -0.001169 0.002715 0.000010 -0.000951 -0.000012 -0.027920 12 H 0.003485 -0.000042 -0.000130 0.000190 0.000029 -0.025920 13 C 5.000367 0.388730 0.388723 0.271261 -0.065447 0.224200 14 H 0.388730 0.464480 -0.022330 -0.027202 -0.000169 -0.028310 15 H 0.388723 -0.022330 0.464480 -0.027193 -0.000169 -0.028306 16 C 0.271261 -0.027202 -0.027193 4.672977 0.797230 -0.035122 17 N -0.065447 -0.000169 -0.000169 0.797230 6.658109 -0.000673 18 N 0.224200 -0.028310 -0.028306 -0.035122 -0.000673 6.840831 Mulliken charges: 1 1 C -0.208456 2 H 0.205532 3 H 0.189437 4 H 0.185723 5 C -0.195058 6 H 0.193644 7 H 0.187324 8 H 0.187299 9 C -0.208456 10 H 0.205534 11 H 0.185720 12 H 0.189439 13 C -0.079484 14 H 0.220840 15 H 0.220834 16 C 0.339451 17 N -0.390082 18 N -0.429239 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.372235 5 C 0.373209 9 C 0.372237 13 C 0.362189 16 C 0.339451 17 N -0.390082 18 N -0.429239 Electronic spatial extent (au): = 818.1846 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8342 Y= 1.0144 Z= 0.0000 Tot= 5.9218 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6479 YY= -33.3294 ZZ= -34.2479 XY= -1.7463 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5729 YY= 2.7457 ZZ= 1.8272 XY= -1.7463 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 50.4020 YYY= 1.3939 ZZZ= -0.0031 XYY= 5.6360 XXY= 5.8537 XXZ= 0.0005 XZZ= 5.8942 YZZ= -1.8786 YYZ= 0.0026 XYZ= -0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -684.9644 YYYY= -186.9496 ZZZZ= -178.9991 XXXY= -7.2015 XXXZ= 0.0043 YYYX= -3.8870 YYYZ= 0.0116 ZZZX= -0.0084 ZZZY= -0.0058 XXYY= -129.2570 XXZZ= -137.4010 YYZZ= -55.5553 XXYZ= -0.0096 YYXZ= 0.0055 ZZXY= -0.2964 N-N= 3.129397318105D+02 E-N=-1.324302741562D+03 KE= 3.034799994022D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006239293 0.017871556 0.000258116 2 1 0.014030429 0.003012976 0.000167610 3 1 -0.006798560 -0.003347973 0.012669863 4 1 -0.006631314 -0.004250281 -0.012839204 5 6 0.021399779 0.001588967 -0.002743607 6 1 -0.000884239 -0.007274965 0.012556906 7 1 -0.002082259 0.014875133 0.000343987 8 1 -0.002085149 -0.007701284 -0.012732914 9 6 -0.006240506 -0.009167678 -0.015342265 10 1 0.014029555 -0.001656341 -0.002522671 11 1 -0.006626296 0.013244140 -0.002741126 12 1 -0.006803920 -0.009296462 0.009235918 13 6 0.046301143 -0.011342148 0.019668749 14 1 -0.005622940 0.014228521 0.002507219 15 1 -0.005617517 -0.009288075 -0.011066864 16 6 -0.072318794 0.001444111 -0.002521779 17 7 0.032489815 -0.000317165 0.000558019 18 7 -0.000299933 -0.002623031 0.004544043 ------------------------------------------------------------------- Cartesian Forces: Max 0.072318794 RMS 0.015282080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039830230 RMS 0.008468514 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 --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05044 0.05044 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.05715 0.05972 0.14384 0.14384 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 --- 0.22461 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 1.36980 RFO step: Lambda=-1.66048668D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04308798 RMS(Int)= 0.00055855 Iteration 2 RMS(Cart)= 0.00090534 RMS(Int)= 0.00012623 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00012623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01403 0.00000 0.03608 0.03608 2.05808 R2 2.02201 0.01419 0.00000 0.03648 0.03648 2.05849 R3 2.02201 0.01470 0.00000 0.03779 0.03779 2.05980 R4 2.91018 -0.01441 0.00000 -0.04773 -0.04773 2.86244 R5 2.02201 0.01398 0.00000 0.03594 0.03594 2.05795 R6 2.02201 0.01472 0.00000 0.03785 0.03785 2.05985 R7 2.02201 0.01472 0.00000 0.03785 0.03785 2.05986 R8 2.91018 -0.01635 0.00000 -0.05417 -0.05417 2.85601 R9 2.02201 0.01403 0.00000 0.03608 0.03608 2.05808 R10 2.02201 0.01470 0.00000 0.03779 0.03779 2.05979 R11 2.02201 0.01419 0.00000 0.03649 0.03649 2.05850 R12 2.91018 -0.01441 0.00000 -0.04773 -0.04773 2.86245 R13 2.02201 0.01529 0.00000 0.03931 0.03931 2.06132 R14 2.02201 0.01529 0.00000 0.03931 0.03931 2.06132 R15 2.91018 -0.03983 0.00000 -0.13198 -0.13198 2.77820 R16 2.91018 -0.01154 0.00000 -0.03825 -0.03825 2.87193 R17 2.16676 0.03249 0.00000 0.02343 0.02343 2.19019 A1 1.91063 0.00359 0.00000 0.01998 0.01974 1.93038 A2 1.91063 0.00328 0.00000 0.02076 0.02065 1.93129 A3 1.91063 -0.00266 0.00000 -0.01413 -0.01430 1.89634 A4 1.91063 0.00362 0.00000 0.01866 0.01832 1.92896 A5 1.91063 -0.00463 0.00000 -0.02730 -0.02757 1.88306 A6 1.91063 -0.00320 0.00000 -0.01796 -0.01817 1.89246 A7 1.91063 0.00346 0.00000 0.01814 0.01786 1.92850 A8 1.91063 0.00346 0.00000 0.01813 0.01785 1.92848 A9 1.91063 -0.00464 0.00000 -0.02771 -0.02798 1.88265 A10 1.91063 0.00319 0.00000 0.02093 0.02086 1.93149 A11 1.91063 -0.00273 0.00000 -0.01475 -0.01492 1.89571 A12 1.91063 -0.00273 0.00000 -0.01474 -0.01490 1.89573 A13 1.91063 0.00328 0.00000 0.02076 0.02065 1.93129 A14 1.91063 0.00359 0.00000 0.01998 0.01974 1.93038 A15 1.91063 -0.00266 0.00000 -0.01413 -0.01429 1.89634 A16 1.91063 0.00362 0.00000 0.01866 0.01832 1.92896 A17 1.91063 -0.00320 0.00000 -0.01796 -0.01817 1.89246 A18 1.91063 -0.00463 0.00000 -0.02731 -0.02758 1.88305 A19 1.91063 0.00297 0.00000 0.01399 0.01370 1.92433 A20 1.91063 -0.00031 0.00000 0.00237 0.00248 1.91311 A21 1.91063 -0.00362 0.00000 -0.01988 -0.01996 1.89067 A22 1.91063 -0.00031 0.00000 0.00236 0.00247 1.91311 A23 1.91063 -0.00362 0.00000 -0.01989 -0.01997 1.89066 A24 1.91063 0.00489 0.00000 0.02105 0.02116 1.93179 A25 1.91063 0.00035 0.00000 -0.00256 -0.00249 1.90814 A26 1.91063 -0.00088 0.00000 0.00248 0.00232 1.91296 A27 1.91063 0.00137 0.00000 0.01328 0.01313 1.92376 A28 1.91063 0.00035 0.00000 -0.00257 -0.00250 1.90814 A29 1.91063 -0.00257 0.00000 -0.02394 -0.02387 1.88676 A30 1.91063 0.00137 0.00000 0.01330 0.01315 1.92379 A31 3.14175 -0.00121 0.00000 -0.01809 -0.01809 3.12366 A32 3.14150 0.00069 0.00000 0.01026 0.01026 3.15176 D1 3.14159 -0.00054 0.00000 -0.00287 -0.00293 3.13866 D2 -1.04720 -0.00043 0.00000 -0.00606 -0.00609 -1.05329 D3 1.04720 0.00155 0.00000 0.01988 0.01985 1.06705 D4 -1.04720 -0.00061 0.00000 -0.00377 -0.00382 -1.05102 D5 1.04720 -0.00050 0.00000 -0.00696 -0.00698 1.04022 D6 3.14159 0.00148 0.00000 0.01898 0.01896 -3.12263 D7 1.04720 -0.00097 0.00000 -0.00864 -0.00859 1.03860 D8 3.14159 -0.00086 0.00000 -0.01183 -0.01175 3.12984 D9 -1.04720 0.00112 0.00000 0.01411 0.01419 -1.03301 D10 1.04526 -0.00032 0.00000 0.00021 0.00016 1.04542 D11 -1.04914 0.00033 0.00000 0.00031 0.00036 -1.04878 D12 3.13965 0.00000 0.00000 0.00025 0.00025 3.13990 D13 3.13965 -0.00059 0.00000 -0.00357 -0.00357 3.13609 D14 1.04526 0.00005 0.00000 -0.00348 -0.00337 1.04189 D15 -1.04914 -0.00028 0.00000 -0.00354 -0.00348 -1.05262 D16 -1.04914 -0.00004 0.00000 0.00401 0.00390 -1.04524 D17 3.13965 0.00061 0.00000 0.00410 0.00410 -3.13943 D18 1.04526 0.00028 0.00000 0.00404 0.00398 1.04924 D19 1.04698 0.00043 0.00000 0.00598 0.00601 1.05299 D20 3.14138 0.00054 0.00000 0.00280 0.00285 -3.13895 D21 -1.04741 -0.00155 0.00000 -0.01994 -0.01991 -1.06733 D22 3.14138 0.00085 0.00000 0.01175 0.01168 -3.13013 D23 -1.04741 0.00097 0.00000 0.00857 0.00852 -1.03889 D24 1.04699 -0.00112 0.00000 -0.01417 -0.01425 1.03274 D25 -1.04741 0.00049 0.00000 0.00688 0.00690 -1.04051 D26 1.04698 0.00061 0.00000 0.00370 0.00374 1.05073 D27 3.14138 -0.00148 0.00000 -0.01904 -0.01903 3.12235 D28 3.14143 -0.00070 0.00000 -0.01328 -0.01325 3.12818 D29 1.04703 -0.00040 0.00000 -0.00362 -0.00351 1.04353 D30 -1.04736 -0.00010 0.00000 0.00604 0.00624 -1.04113 D31 1.04703 0.00010 0.00000 -0.00606 -0.00626 1.04078 D32 -1.04736 0.00040 0.00000 0.00360 0.00349 -1.04387 D33 3.14143 0.00070 0.00000 0.01326 0.01323 -3.12853 D34 -1.04736 -0.00030 0.00000 -0.00966 -0.00975 -1.05711 D35 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D36 1.04703 0.00030 0.00000 0.00965 0.00974 1.05677 Item Value Threshold Converged? Maximum Force 0.039830 0.000015 NO RMS Force 0.008469 0.000010 NO Maximum Displacement 0.126001 0.000060 NO RMS Displacement 0.043311 0.000040 NO Predicted change in Energy=-8.764167D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.038972 -1.267237 0.016428 2 1 0 0.050034 -1.263761 0.029622 3 1 0 -1.431601 -1.750068 0.910467 4 1 0 -1.411033 -1.762912 -0.880217 5 6 0 -3.039051 0.179411 -0.013561 6 1 0 -3.390971 -0.337410 0.878073 7 1 0 -3.378155 1.215349 -0.013067 8 1 0 -3.378144 -0.335944 -0.912223 9 6 0 -1.038950 0.876655 1.254279 10 1 0 0.050051 0.863212 1.258013 11 1 0 -1.410749 1.901101 1.235134 12 1 0 -1.431832 0.343943 2.119414 13 6 0 -1.030914 0.884495 -1.234826 14 1 0 -1.411098 1.906721 -1.215671 15 1 0 -1.410833 0.356614 -2.110526 16 6 0 0.438678 0.905127 -1.270144 17 7 0 1.597648 0.909507 -1.277361 18 7 0 -1.527941 0.166392 0.008946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089091 0.000000 3 H 1.089307 1.790984 0.000000 4 H 1.089998 1.792116 1.790848 0.000000 5 C 2.468604 3.409847 2.675932 2.678461 0.000000 6 H 2.671874 3.663129 2.415737 3.007290 1.089019 7 H 3.411141 4.230874 3.665472 3.673085 1.090028 8 H 2.683548 3.674279 3.018440 2.430389 1.090030 9 C 2.475590 2.695747 2.678069 3.414942 2.468597 10 H 2.695610 2.456208 3.024121 3.688268 3.409844 11 H 3.414942 3.688292 3.665635 4.230804 2.678587 12 H 2.678206 3.024544 2.417940 3.665659 2.675782 13 C 2.489106 2.717035 3.421075 2.697962 2.453823 14 H 3.424989 3.706429 4.230010 3.684933 2.660620 15 H 2.701686 3.056139 3.683061 2.450724 2.660782 16 C 2.925385 2.558224 3.911913 3.269847 3.768324 17 N 3.655662 2.970927 4.586532 4.043724 4.860988 18 N 1.514740 2.129735 2.120104 2.127555 1.511334 6 7 8 9 10 6 H 0.000000 7 H 1.790351 0.000000 8 H 1.790342 1.793039 0.000000 9 C 2.673478 2.681932 3.411151 0.000000 10 H 3.664216 3.673178 4.230888 1.089090 0.000000 11 H 3.009935 2.428776 3.672350 1.089996 1.792114 12 H 2.417312 3.015791 3.666224 1.089310 1.790985 13 C 3.395183 2.666778 2.665152 2.489130 2.717201 14 H 3.652367 2.406982 2.998482 2.701885 3.056629 15 H 3.651622 3.001186 2.405386 3.425004 3.706464 16 C 4.563436 4.030471 4.029453 2.925219 2.558196 17 N 5.575573 5.143014 5.142274 3.655398 2.970744 18 N 2.116620 2.126991 2.127004 1.514741 2.129738 11 12 13 14 15 11 H 0.000000 12 H 1.790848 0.000000 13 C 2.697863 3.421090 0.000000 14 H 2.450812 3.683137 1.090804 0.000000 15 H 3.684954 4.230011 1.090801 1.789859 0.000000 16 C 3.269367 3.911884 1.470160 2.104241 2.104233 17 N 4.043061 4.586468 2.629024 3.170298 3.170301 18 N 2.127555 2.120103 1.519762 2.131216 2.131211 16 17 18 16 C 0.000000 17 N 1.159001 0.000000 18 N 2.459550 3.460651 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 6 0 0.573587 -0.883592 1.238055 2 1 0 -0.381568 -1.406765 1.228687 3 1 0 1.399584 -1.593164 1.209275 4 1 0 0.651739 -0.241617 2.115469 5 6 0 1.982016 0.721611 -0.000354 6 1 0 2.779186 -0.020332 0.001516 7 1 0 2.036194 1.337733 -0.897917 8 1 0 2.034939 1.340879 0.895119 9 6 0 0.573332 -0.884304 -1.237535 10 1 0 -0.381692 -1.407704 -1.227520 11 1 0 0.651004 -0.242802 -2.115335 12 1 0 1.399513 -1.593661 -1.208665 13 6 0 -0.454155 1.015415 -0.000156 14 1 0 -0.352895 1.630667 -0.895178 15 1 0 -0.352895 1.630932 0.894681 16 6 0 -1.768625 0.356978 -0.000051 17 7 0 -2.794006 -0.183279 0.000015 18 7 0 0.662572 -0.015408 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4887271 1.7663850 1.7506899 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 316.3807572170 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: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\PJM_NCH33CN_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000070 -0.000001 -0.007101 Ang= 0.81 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) = -306.393486918 A.U. after 14 cycles NFock= 14 Conv=0.50D-09 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000503413 0.002182309 -0.000139185 2 1 0.000242971 -0.001051919 0.000006484 3 1 0.000325993 -0.000922238 -0.000194268 4 1 0.000356416 -0.001038817 0.000166756 5 6 0.002188135 0.000235964 -0.000408685 6 1 -0.001614531 0.000141464 -0.000228465 7 1 -0.001218621 -0.000262714 0.000127935 8 1 -0.001218608 0.000006035 0.000300080 9 6 -0.000504487 -0.000980549 -0.001954024 10 1 0.000242966 0.000518746 0.000914934 11 1 0.000358769 0.000375424 0.000982429 12 1 0.000323511 0.000630089 0.000701242 13 6 0.011665133 -0.000827619 0.001446454 14 1 -0.002266125 0.000753625 -0.000880145 15 1 -0.002264619 0.000384643 -0.001092907 16 6 -0.005633369 0.000673191 -0.001162285 17 7 0.001308121 0.000001694 -0.000004590 18 7 -0.001788243 -0.000819327 0.001418242 ------------------------------------------------------------------- Cartesian Forces: Max 0.011665133 RMS 0.002021295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004285565 RMS 0.001029374 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.54D-03 DEPred=-8.76D-03 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 5.0454D-01 7.0723D-01 Trust test= 9.75D-01 RLast= 2.36D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04560 Eigenvalues --- 0.04782 0.04886 0.05044 0.05047 0.05663 Eigenvalues --- 0.05875 0.05887 0.05888 0.05964 0.05966 Eigenvalues --- 0.05967 0.06111 0.14266 0.14486 0.15950 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16882 Eigenvalues --- 0.22122 0.27166 0.28519 0.28519 0.28519 Eigenvalues --- 0.30219 0.36884 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37923 1.36367 RFO step: Lambda=-5.37674285D-04 EMin= 2.29999903D-03 Quartic linear search produced a step of 0.01156. Iteration 1 RMS(Cart)= 0.01450009 RMS(Int)= 0.00010806 Iteration 2 RMS(Cart)= 0.00014199 RMS(Int)= 0.00004120 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05808 0.00024 0.00042 0.00140 0.00181 2.05990 R2 2.05849 0.00013 0.00042 0.00111 0.00154 2.06003 R3 2.05980 0.00021 0.00044 0.00136 0.00180 2.06160 R4 2.86244 0.00092 -0.00055 0.00229 0.00174 2.86418 R5 2.05795 0.00027 0.00042 0.00147 0.00188 2.05983 R6 2.05985 0.00013 0.00044 0.00114 0.00157 2.06143 R7 2.05986 0.00013 0.00044 0.00113 0.00157 2.06143 R8 2.85601 0.00187 -0.00063 0.00551 0.00488 2.86089 R9 2.05808 0.00024 0.00042 0.00140 0.00181 2.05990 R10 2.05979 0.00021 0.00044 0.00136 0.00180 2.06159 R11 2.05850 0.00013 0.00042 0.00111 0.00154 2.06003 R12 2.86245 0.00092 -0.00055 0.00228 0.00173 2.86418 R13 2.06132 0.00148 0.00045 0.00483 0.00528 2.06661 R14 2.06132 0.00148 0.00045 0.00483 0.00528 2.06660 R15 2.77820 -0.00429 -0.00153 -0.01786 -0.01939 2.75881 R16 2.87193 0.00277 -0.00044 0.00902 0.00858 2.88052 R17 2.19019 0.00131 0.00027 0.00147 0.00174 2.19193 A1 1.93038 -0.00102 0.00023 -0.00593 -0.00572 1.92465 A2 1.93129 -0.00109 0.00024 -0.00603 -0.00582 1.92546 A3 1.89634 0.00116 -0.00017 0.00728 0.00708 1.90342 A4 1.92896 -0.00111 0.00021 -0.00717 -0.00698 1.92198 A5 1.88306 0.00101 -0.00032 0.00562 0.00528 1.88833 A6 1.89246 0.00119 -0.00021 0.00709 0.00686 1.89932 A7 1.92850 -0.00150 0.00021 -0.00922 -0.00906 1.91943 A8 1.92848 -0.00150 0.00021 -0.00922 -0.00907 1.91941 A9 1.88265 0.00188 -0.00032 0.01124 0.01087 1.89352 A10 1.93149 -0.00120 0.00024 -0.00699 -0.00679 1.92471 A11 1.89571 0.00125 -0.00017 0.00766 0.00744 1.90316 A12 1.89573 0.00125 -0.00017 0.00766 0.00744 1.90317 A13 1.93129 -0.00109 0.00024 -0.00603 -0.00582 1.92546 A14 1.93038 -0.00102 0.00023 -0.00592 -0.00572 1.92466 A15 1.89634 0.00116 -0.00017 0.00728 0.00708 1.90342 A16 1.92896 -0.00111 0.00021 -0.00717 -0.00698 1.92198 A17 1.89246 0.00119 -0.00021 0.00710 0.00686 1.89933 A18 1.88305 0.00101 -0.00032 0.00561 0.00527 1.88832 A19 1.92433 -0.00103 0.00016 -0.02138 -0.02147 1.90286 A20 1.91311 -0.00037 0.00003 0.00793 0.00792 1.92104 A21 1.89067 -0.00096 -0.00023 -0.00841 -0.00878 1.88189 A22 1.91311 -0.00037 0.00003 0.00794 0.00793 1.92104 A23 1.89066 -0.00096 -0.00023 -0.00840 -0.00877 1.88190 A24 1.93179 0.00370 0.00024 0.02180 0.02201 1.95380 A25 1.90814 0.00012 -0.00003 0.00137 0.00134 1.90949 A26 1.91296 -0.00007 0.00003 0.00097 0.00099 1.91394 A27 1.92376 0.00005 0.00015 0.00006 0.00021 1.92397 A28 1.90814 0.00012 -0.00003 0.00136 0.00133 1.90947 A29 1.88676 -0.00028 -0.00028 -0.00385 -0.00413 1.88264 A30 1.92379 0.00005 0.00015 0.00006 0.00021 1.92399 A31 3.12366 -0.00001 -0.00021 -0.00048 -0.00069 3.12297 A32 3.15176 0.00000 0.00012 0.00022 0.00034 3.15209 D1 3.13866 -0.00012 -0.00003 -0.00087 -0.00090 3.13776 D2 -1.05329 0.00006 -0.00007 0.00223 0.00216 -1.05113 D3 1.06705 0.00011 0.00023 0.00297 0.00320 1.07024 D4 -1.05102 -0.00011 -0.00004 -0.00061 -0.00066 -1.05167 D5 1.04022 0.00008 -0.00008 0.00248 0.00240 1.04262 D6 -3.12263 0.00013 0.00022 0.00322 0.00344 -3.11919 D7 1.03860 -0.00018 -0.00010 -0.00200 -0.00211 1.03650 D8 3.12984 0.00000 -0.00014 0.00109 0.00096 3.13079 D9 -1.03301 0.00005 0.00016 0.00183 0.00200 -1.03102 D10 1.04542 0.00004 0.00000 0.00323 0.00323 1.04865 D11 -1.04878 -0.00003 0.00000 0.00039 0.00039 -1.04838 D12 3.13990 0.00001 0.00000 0.00182 0.00182 -3.14147 D13 3.13609 0.00002 -0.00004 0.00295 0.00292 3.13900 D14 1.04189 -0.00004 -0.00004 0.00011 0.00008 1.04197 D15 -1.05262 -0.00001 -0.00004 0.00154 0.00150 -1.05112 D16 -1.04524 0.00005 0.00005 0.00351 0.00356 -1.04168 D17 -3.13943 -0.00001 0.00005 0.00067 0.00071 -3.13872 D18 1.04924 0.00002 0.00005 0.00210 0.00214 1.05138 D19 1.05299 -0.00006 0.00007 -0.00273 -0.00267 1.05033 D20 -3.13895 0.00012 0.00003 0.00037 0.00040 -3.13855 D21 -1.06733 -0.00012 -0.00023 -0.00348 -0.00371 -1.07103 D22 -3.13013 0.00000 0.00013 -0.00160 -0.00146 -3.13159 D23 -1.03889 0.00018 0.00010 0.00150 0.00160 -1.03729 D24 1.03274 -0.00005 -0.00016 -0.00234 -0.00251 1.03023 D25 -1.04051 -0.00008 0.00008 -0.00299 -0.00291 -1.04342 D26 1.05073 0.00010 0.00004 0.00011 0.00015 1.05088 D27 3.12235 -0.00013 -0.00022 -0.00373 -0.00396 3.11840 D28 3.12818 -0.00115 -0.00015 -0.01841 -0.01850 3.10967 D29 1.04353 -0.00116 -0.00004 -0.01778 -0.01776 1.02577 D30 -1.04113 -0.00117 0.00007 -0.01713 -0.01699 -1.05812 D31 1.04078 0.00117 -0.00007 0.01676 0.01663 1.05740 D32 -1.04387 0.00116 0.00004 0.01740 0.01738 -1.02650 D33 -3.12853 0.00115 0.00015 0.01805 0.01814 -3.11039 D34 -1.05711 0.00001 -0.00011 -0.00083 -0.00095 -1.05806 D35 3.14143 0.00000 0.00000 -0.00020 -0.00020 3.14123 D36 1.05677 -0.00001 0.00011 0.00045 0.00057 1.05734 Item Value Threshold Converged? Maximum Force 0.004286 0.000015 NO RMS Force 0.001029 0.000010 NO Maximum Displacement 0.067770 0.000060 NO RMS Displacement 0.014448 0.000040 NO Predicted change in Energy=-2.705710D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.038333 -1.272285 0.022503 2 1 0 0.051504 -1.279729 0.042790 3 1 0 -1.436053 -1.760389 0.912410 4 1 0 -1.403979 -1.772875 -0.875209 5 6 0 -3.036774 0.183168 -0.020019 6 1 0 -3.408918 -0.329094 0.867242 7 1 0 -3.379372 1.218827 -0.023589 8 1 0 -3.379488 -0.331507 -0.918705 9 6 0 -1.038226 0.873491 1.261817 10 1 0 0.051594 0.858841 1.278773 11 1 0 -1.403109 1.901494 1.246432 12 1 0 -1.436630 0.347093 2.129312 13 6 0 -1.018560 0.882950 -1.231879 14 1 0 -1.416947 1.901264 -1.214932 15 1 0 -1.416429 0.358970 -2.105435 16 6 0 0.439831 0.916493 -1.289132 17 7 0 1.599414 0.930835 -1.313224 18 7 0 -1.523358 0.163645 0.013625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090051 0.000000 3 H 1.090119 1.788881 0.000000 4 H 1.090950 1.790068 1.787949 0.000000 5 C 2.472634 3.417818 2.684986 2.687652 0.000000 6 H 2.687539 3.682112 2.437795 3.023312 1.090016 7 H 3.418805 4.244773 3.678086 3.684795 1.090860 8 H 2.692943 3.687181 3.028470 2.445827 1.090862 9 C 2.477954 2.703683 2.686574 3.421097 2.472619 10 H 2.703305 2.470049 3.034417 3.699224 3.417808 11 H 3.421102 3.699302 3.677233 4.242917 2.688011 12 H 2.686945 3.035567 2.433585 3.677291 2.684578 13 C 2.493773 2.728919 3.429215 2.707243 2.455908 14 H 3.427245 3.722490 4.234814 3.689834 2.646415 15 H 2.707779 3.074903 3.687743 2.461376 2.646768 16 C 2.948917 2.597731 3.940993 3.286894 3.772956 17 N 3.687223 3.020164 4.627114 4.064760 4.870895 18 N 1.515659 2.136438 2.125404 2.134100 1.513916 6 7 8 9 10 6 H 0.000000 7 H 1.786201 0.000000 8 H 1.786191 1.790187 0.000000 9 C 2.687393 2.693045 3.418802 0.000000 10 H 3.681805 3.687447 4.244781 1.090050 0.000000 11 H 3.023670 2.446345 3.685131 1.090947 1.790064 12 H 2.437205 3.028061 3.677717 1.090123 1.788886 13 C 3.404287 2.673239 2.673381 2.493792 2.729320 14 H 3.643884 2.395022 2.987405 2.708142 3.076007 15 H 3.644208 2.987738 2.395556 3.427266 3.722610 16 C 4.584136 4.034764 4.035087 2.948533 2.597728 17 N 5.605821 5.151155 5.151565 3.686634 3.019831 18 N 2.127626 2.135318 2.135330 1.515658 2.136439 11 12 13 14 15 11 H 0.000000 12 H 1.787949 0.000000 13 C 2.706905 3.429217 0.000000 14 H 2.461403 3.687791 1.093600 0.000000 15 H 3.689793 4.234811 1.093597 1.780918 0.000000 16 C 3.285688 3.940950 1.459900 2.103070 2.103065 17 N 4.063146 4.627026 2.619675 3.170145 3.170163 18 N 2.134103 2.125396 1.524303 2.130726 2.130727 16 17 18 16 C 0.000000 17 N 1.159921 0.000000 18 N 2.473473 3.478622 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 6 0 0.590821 -0.887860 1.239247 2 1 0 -0.353771 -1.431869 1.235876 3 1 0 1.428426 -1.585196 1.216865 4 1 0 0.657309 -0.249633 2.121526 5 6 0 1.972856 0.745187 -0.000535 6 1 0 2.792777 0.026949 -0.000664 7 1 0 2.021668 1.366625 -0.895749 8 1 0 2.022244 1.366930 0.894438 9 6 0 0.590242 -0.888567 -1.238707 10 1 0 -0.353987 -1.433196 -1.234173 11 1 0 0.655496 -0.250775 -2.121390 12 1 0 1.428332 -1.585337 -1.216720 13 6 0 -0.469966 0.998379 -0.000002 14 1 0 -0.359528 1.623544 -0.890471 15 1 0 -0.359522 1.623565 0.890447 16 6 0 -1.779714 0.353499 0.000013 17 7 0 -2.809189 -0.180914 -0.000014 18 7 0 0.665636 -0.018434 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4680489 1.7528796 1.7363817 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 315.6914624629 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: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\PJM_NCH33CN_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000040 -0.000041 -0.003354 Ang= -0.38 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) = -306.393744474 A.U. after 12 cycles NFock= 12 Conv=0.81D-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 6 -0.000156450 0.000588026 -0.000027497 2 1 -0.000245932 0.000108456 -0.000058856 3 1 0.000171274 0.000052970 -0.000247645 4 1 0.000132054 0.000157895 0.000283013 5 6 0.000506256 0.000097305 -0.000173298 6 1 0.000171340 0.000106011 -0.000185131 7 1 0.000150406 -0.000299485 0.000067846 8 1 0.000152618 0.000095156 0.000291401 9 6 -0.000155119 -0.000272008 -0.000519986 10 1 -0.000247098 0.000001205 -0.000124927 11 1 0.000129238 -0.000322175 0.000005645 12 1 0.000174384 0.000187992 -0.000171787 13 6 0.000867002 0.000406803 -0.000703402 14 1 -0.000503546 -0.000246870 -0.000245969 15 1 -0.000507944 0.000335917 0.000088985 16 6 0.001056980 -0.000404773 0.000702000 17 7 -0.000747377 0.000026040 -0.000048820 18 7 -0.000948085 -0.000618466 0.001068428 ------------------------------------------------------------------- Cartesian Forces: Max 0.001068428 RMS 0.000404889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001277314 RMS 0.000296693 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 Update second derivatives using D2CorX and points 1 2 3 DE= -2.58D-04 DEPred=-2.71D-04 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 6.88D-02 DXNew= 8.4853D-01 2.0629D-01 Trust test= 9.52D-01 RLast= 6.88D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04514 Eigenvalues --- 0.04769 0.04915 0.05044 0.05045 0.05504 Eigenvalues --- 0.05521 0.05801 0.05813 0.05832 0.05866 Eigenvalues --- 0.05905 0.05913 0.14248 0.14553 0.15704 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16040 0.16725 Eigenvalues --- 0.24054 0.26653 0.28519 0.28519 0.29011 Eigenvalues --- 0.32844 0.36957 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37238 0.38233 1.36991 RFO step: Lambda=-3.48126526D-05 EMin= 2.29955740D-03 Quartic linear search produced a step of -0.04099. Iteration 1 RMS(Cart)= 0.00485418 RMS(Int)= 0.00001274 Iteration 2 RMS(Cart)= 0.00001413 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05990 -0.00025 -0.00007 -0.00039 -0.00046 2.05944 R2 2.06003 -0.00029 -0.00006 -0.00052 -0.00058 2.05945 R3 2.06160 -0.00035 -0.00007 -0.00064 -0.00072 2.06088 R4 2.86418 -0.00089 -0.00007 -0.00290 -0.00297 2.86121 R5 2.05983 -0.00026 -0.00008 -0.00041 -0.00049 2.05935 R6 2.06143 -0.00033 -0.00006 -0.00062 -0.00068 2.06074 R7 2.06143 -0.00033 -0.00006 -0.00062 -0.00069 2.06074 R8 2.86089 -0.00098 -0.00020 -0.00290 -0.00310 2.85779 R9 2.05990 -0.00025 -0.00007 -0.00039 -0.00046 2.05943 R10 2.06159 -0.00035 -0.00007 -0.00064 -0.00071 2.06088 R11 2.06003 -0.00029 -0.00006 -0.00052 -0.00059 2.05945 R12 2.86418 -0.00089 -0.00007 -0.00289 -0.00297 2.86121 R13 2.06661 -0.00005 -0.00022 0.00047 0.00026 2.06686 R14 2.06660 -0.00005 -0.00022 0.00048 0.00026 2.06686 R15 2.75881 0.00028 0.00079 -0.00128 -0.00048 2.75833 R16 2.88052 0.00028 -0.00035 0.00171 0.00136 2.88188 R17 2.19193 -0.00075 -0.00007 -0.00030 -0.00038 2.19156 A1 1.92465 0.00001 0.00023 -0.00040 -0.00016 1.92449 A2 1.92546 0.00003 0.00024 -0.00083 -0.00059 1.92488 A3 1.90342 -0.00020 -0.00029 -0.00071 -0.00100 1.90242 A4 1.92198 -0.00004 0.00029 -0.00049 -0.00020 1.92177 A5 1.88833 0.00019 -0.00022 0.00181 0.00160 1.88993 A6 1.89932 0.00001 -0.00028 0.00067 0.00039 1.89971 A7 1.91943 0.00005 0.00037 -0.00078 -0.00041 1.91903 A8 1.91941 0.00005 0.00037 -0.00077 -0.00039 1.91902 A9 1.89352 -0.00013 -0.00045 0.00004 -0.00040 1.89311 A10 1.92471 0.00009 0.00028 0.00033 0.00061 1.92531 A11 1.90316 -0.00004 -0.00031 0.00061 0.00030 1.90346 A12 1.90317 -0.00004 -0.00031 0.00059 0.00029 1.90346 A13 1.92546 0.00003 0.00024 -0.00084 -0.00060 1.92486 A14 1.92466 0.00001 0.00023 -0.00039 -0.00015 1.92451 A15 1.90342 -0.00020 -0.00029 -0.00070 -0.00099 1.90243 A16 1.92198 -0.00004 0.00029 -0.00049 -0.00020 1.92177 A17 1.89933 0.00001 -0.00028 0.00067 0.00039 1.89971 A18 1.88832 0.00019 -0.00022 0.00181 0.00160 1.88992 A19 1.90286 -0.00030 0.00088 -0.00613 -0.00525 1.89761 A20 1.92104 0.00069 -0.00032 0.00526 0.00494 1.92597 A21 1.88189 0.00009 0.00036 -0.00118 -0.00082 1.88108 A22 1.92104 0.00069 -0.00033 0.00524 0.00492 1.92595 A23 1.88190 0.00009 0.00036 -0.00120 -0.00084 1.88106 A24 1.95380 -0.00128 -0.00090 -0.00241 -0.00331 1.95049 A25 1.90949 0.00005 -0.00005 0.00190 0.00185 1.91134 A26 1.91394 0.00003 -0.00004 -0.00080 -0.00085 1.91310 A27 1.92397 -0.00016 -0.00001 -0.00241 -0.00242 1.92155 A28 1.90947 0.00005 -0.00005 0.00191 0.00186 1.91133 A29 1.88264 0.00019 0.00017 0.00190 0.00207 1.88471 A30 1.92399 -0.00015 -0.00001 -0.00240 -0.00241 1.92158 A31 3.12297 0.00014 0.00003 0.00245 0.00248 3.12545 A32 3.15209 -0.00008 -0.00001 -0.00141 -0.00142 3.15067 D1 3.13776 -0.00002 0.00004 -0.00637 -0.00633 3.13143 D2 -1.05113 0.00009 -0.00009 -0.00334 -0.00343 -1.05457 D3 1.07024 -0.00019 -0.00013 -0.00841 -0.00854 1.06170 D4 -1.05167 -0.00001 0.00003 -0.00619 -0.00617 -1.05784 D5 1.04262 0.00009 -0.00010 -0.00317 -0.00327 1.03935 D6 -3.11919 -0.00018 -0.00014 -0.00823 -0.00837 -3.12756 D7 1.03650 0.00005 0.00009 -0.00535 -0.00526 1.03124 D8 3.13079 0.00016 -0.00004 -0.00232 -0.00236 3.12843 D9 -1.03102 -0.00012 -0.00008 -0.00738 -0.00747 -1.03848 D10 1.04865 0.00005 -0.00013 0.00037 0.00024 1.04889 D11 -1.04838 -0.00005 -0.00002 -0.00098 -0.00100 -1.04938 D12 -3.14147 0.00000 -0.00007 -0.00031 -0.00039 3.14133 D13 3.13900 0.00002 -0.00012 -0.00019 -0.00031 3.13869 D14 1.04197 -0.00008 0.00000 -0.00155 -0.00155 1.04042 D15 -1.05112 -0.00003 -0.00006 -0.00088 -0.00094 -1.05206 D16 -1.04168 0.00008 -0.00015 0.00093 0.00079 -1.04090 D17 -3.13872 -0.00002 -0.00003 -0.00043 -0.00046 -3.13917 D18 1.05138 0.00003 -0.00009 0.00024 0.00015 1.05154 D19 1.05033 -0.00008 0.00011 0.00407 0.00418 1.05451 D20 -3.13855 0.00002 -0.00002 0.00710 0.00708 -3.13148 D21 -1.07103 0.00019 0.00015 0.00915 0.00930 -1.06174 D22 -3.13159 -0.00016 0.00006 0.00304 0.00310 -3.12850 D23 -1.03729 -0.00005 -0.00007 0.00606 0.00599 -1.03130 D24 1.03023 0.00012 0.00010 0.00811 0.00821 1.03844 D25 -1.04342 -0.00009 0.00012 0.00388 0.00400 -1.03942 D26 1.05088 0.00001 -0.00001 0.00690 0.00690 1.05777 D27 3.11840 0.00018 0.00016 0.00895 0.00911 3.12751 D28 3.10967 -0.00005 0.00076 -0.00159 -0.00084 3.10883 D29 1.02577 -0.00013 0.00073 -0.00366 -0.00293 1.02284 D30 -1.05812 -0.00021 0.00070 -0.00574 -0.00504 -1.06316 D31 1.05740 0.00021 -0.00068 0.00689 0.00620 1.06361 D32 -1.02650 0.00013 -0.00071 0.00482 0.00411 -1.02239 D33 -3.11039 0.00005 -0.00074 0.00274 0.00200 -3.10839 D34 -1.05806 0.00008 0.00004 0.00266 0.00270 -1.05535 D35 3.14123 0.00000 0.00001 0.00060 0.00061 -3.14134 D36 1.05734 -0.00008 -0.00002 -0.00148 -0.00150 1.05584 Item Value Threshold Converged? Maximum Force 0.001277 0.000015 NO RMS Force 0.000297 0.000010 NO Maximum Displacement 0.017835 0.000060 NO RMS Displacement 0.004856 0.000040 NO Predicted change in Energy=-1.790724D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.038521 -1.269759 0.021722 2 1 0 0.051189 -1.274071 0.035695 3 1 0 -1.429406 -1.758677 0.913832 4 1 0 -1.407200 -1.772217 -0.873239 5 6 0 -3.037516 0.183238 -0.020322 6 1 0 -3.409316 -0.329318 0.866598 7 1 0 -3.380357 1.218438 -0.023014 8 1 0 -3.380235 -0.331373 -0.918601 9 6 0 -1.038684 0.873164 1.259365 10 1 0 0.051022 0.863299 1.270194 11 1 0 -1.407426 1.899434 1.247275 12 1 0 -1.429630 0.344766 2.128646 13 6 0 -1.017505 0.882877 -1.231527 14 1 0 -1.417814 1.900608 -1.216162 15 1 0 -1.418099 0.361158 -2.105365 16 6 0 0.440977 0.911801 -1.282104 17 7 0 1.600432 0.924056 -1.303786 18 7 0 -1.525744 0.163769 0.013573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089808 0.000000 3 H 1.089813 1.788331 0.000000 4 H 1.090570 1.789192 1.787261 0.000000 5 C 2.471629 3.415697 2.688810 2.684996 0.000000 6 H 2.686803 3.682125 2.442405 3.019513 1.089759 7 H 3.417209 4.241645 3.680639 3.682424 1.090498 8 H 2.692285 3.684295 3.033273 2.443554 1.090498 9 C 2.474647 2.701076 2.683029 3.417872 2.471624 10 H 2.701060 2.468266 3.032065 3.696845 3.415697 11 H 3.417872 3.696838 3.673342 4.240000 2.685018 12 H 2.683055 3.032144 2.429042 3.673341 2.688764 13 C 2.490967 2.720365 3.427833 2.707353 2.457022 14 H 3.424536 3.715334 4.234074 3.688815 2.646286 15 H 2.707115 3.068700 3.689090 2.463644 2.646049 16 C 2.940762 2.581970 3.930894 3.284339 3.771315 17 N 3.678840 3.004351 4.614629 4.062155 4.868947 18 N 1.514085 2.134148 2.124982 2.132729 1.512278 6 7 8 9 10 6 H 0.000000 7 H 1.785440 0.000000 8 H 1.785437 1.789969 0.000000 9 C 2.687029 2.692051 3.417207 0.000000 10 H 3.682277 3.684138 4.241649 1.089805 0.000000 11 H 3.019903 2.443326 3.682321 1.090571 1.789182 12 H 2.442603 3.032866 3.680725 1.089813 1.788336 13 C 3.404747 2.675102 2.674849 2.491001 2.720430 14 H 3.643699 2.395941 2.986867 2.706956 3.068461 15 H 3.643387 2.986900 2.395409 3.424546 3.715490 16 C 4.580617 4.035087 4.034758 2.941080 2.582371 17 N 5.601703 5.151242 5.150874 3.679302 3.004951 18 N 2.125707 2.133836 2.133835 1.514089 2.134157 11 12 13 14 15 11 H 0.000000 12 H 1.787260 0.000000 13 C 2.707376 3.427852 0.000000 14 H 2.463459 3.688973 1.093736 0.000000 15 H 3.688713 4.234058 1.093737 1.777805 0.000000 16 C 3.284778 3.931146 1.459646 2.106464 2.106450 17 N 4.062817 4.615022 2.619258 3.173506 3.173470 18 N 2.132733 2.124977 1.525024 2.130847 2.130833 16 17 18 16 C 0.000000 17 N 1.159722 0.000000 18 N 2.471097 3.476556 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 6 0 0.585355 -0.887113 1.237361 2 1 0 -0.364580 -1.421242 1.234030 3 1 0 1.415382 -1.592973 1.214746 4 1 0 0.658258 -0.250752 2.120012 5 6 0 1.975358 0.739622 0.000198 6 1 0 2.792133 0.018196 0.000648 7 1 0 2.027551 1.360261 -0.894938 8 1 0 2.027000 1.360745 0.895031 9 6 0 0.585828 -0.887264 -1.237286 10 1 0 -0.364080 -1.421439 -1.234236 11 1 0 0.659002 -0.251003 -2.119988 12 1 0 1.415890 -1.593069 -1.214296 13 6 0 -0.467742 1.000804 -0.000245 14 1 0 -0.353427 1.627552 -0.889278 15 1 0 -0.353453 1.627926 0.888527 16 6 0 -1.776172 0.353828 -0.000111 17 7 0 -2.806088 -0.179302 0.000033 18 7 0 0.666740 -0.018336 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4777076 1.7563501 1.7396639 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 315.9156616481 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: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\PJM_NCH33CN_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000094 0.000097 0.001112 Ang= -0.13 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) = -306.393762174 A.U. after 10 cycles NFock= 10 Conv=0.55D-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 6 -0.000039707 0.000008113 -0.000038124 2 1 -0.000097515 -0.000046711 0.000033295 3 1 0.000028673 0.000009537 -0.000066635 4 1 0.000039765 0.000022767 0.000061586 5 6 0.000206248 0.000018705 -0.000032201 6 1 0.000047813 0.000017136 -0.000026612 7 1 0.000046231 -0.000070683 0.000017392 8 1 0.000045871 0.000018157 0.000071887 9 6 -0.000039919 0.000030561 -0.000031779 10 1 -0.000094121 -0.000007642 0.000055945 11 1 0.000039072 -0.000065670 0.000010934 12 1 0.000030161 0.000052822 -0.000040664 13 6 -0.000202115 0.000274160 -0.000472624 14 1 0.000046905 -0.000102772 -0.000047242 15 1 0.000048807 0.000092276 0.000065292 16 6 0.000478911 0.000059752 -0.000098559 17 7 -0.000276819 -0.000023515 0.000043030 18 7 -0.000308261 -0.000286991 0.000495080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495080 RMS 0.000150923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000589127 RMS 0.000092554 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= -1.77D-05 DEPred=-1.79D-05 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 3.19D-02 DXNew= 8.4853D-01 9.5708D-02 Trust test= 9.88D-01 RLast= 3.19D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00246 0.04698 Eigenvalues --- 0.04822 0.04899 0.05044 0.05168 0.05357 Eigenvalues --- 0.05518 0.05815 0.05817 0.05858 0.05869 Eigenvalues --- 0.05895 0.05913 0.14255 0.14516 0.15672 Eigenvalues --- 0.15976 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16134 0.16614 Eigenvalues --- 0.23717 0.25451 0.28183 0.28519 0.28728 Eigenvalues --- 0.33674 0.37106 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37293 0.37625 1.36326 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.41009702D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97916 0.02084 Iteration 1 RMS(Cart)= 0.00223583 RMS(Int)= 0.00000371 Iteration 2 RMS(Cart)= 0.00000387 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05944 -0.00010 0.00001 -0.00030 -0.00029 2.05914 R2 2.05945 -0.00007 0.00001 -0.00024 -0.00023 2.05922 R3 2.06088 -0.00007 0.00001 -0.00028 -0.00026 2.06062 R4 2.86121 -0.00002 0.00006 -0.00042 -0.00036 2.86085 R5 2.05935 -0.00005 0.00001 -0.00017 -0.00016 2.05918 R6 2.06074 -0.00008 0.00001 -0.00029 -0.00028 2.06047 R7 2.06074 -0.00008 0.00001 -0.00029 -0.00028 2.06047 R8 2.85779 -0.00035 0.00006 -0.00156 -0.00150 2.85629 R9 2.05943 -0.00009 0.00001 -0.00029 -0.00029 2.05915 R10 2.06088 -0.00008 0.00001 -0.00028 -0.00026 2.06062 R11 2.05945 -0.00007 0.00001 -0.00024 -0.00023 2.05922 R12 2.86121 -0.00002 0.00006 -0.00044 -0.00038 2.86084 R13 2.06686 -0.00011 -0.00001 -0.00026 -0.00026 2.06660 R14 2.06686 -0.00011 -0.00001 -0.00026 -0.00026 2.06660 R15 2.75833 0.00021 0.00001 0.00060 0.00061 2.75894 R16 2.88188 0.00059 -0.00003 0.00218 0.00215 2.88403 R17 2.19156 -0.00028 0.00001 -0.00024 -0.00023 2.19132 A1 1.92449 -0.00004 0.00000 -0.00032 -0.00032 1.92417 A2 1.92488 -0.00003 0.00001 -0.00013 -0.00012 1.92476 A3 1.90242 0.00006 0.00002 0.00030 0.00032 1.90274 A4 1.92177 -0.00002 0.00000 -0.00021 -0.00020 1.92157 A5 1.88993 0.00002 -0.00003 0.00024 0.00020 1.89013 A6 1.89971 0.00001 -0.00001 0.00014 0.00013 1.89984 A7 1.91903 0.00002 0.00001 0.00002 0.00003 1.91906 A8 1.91902 0.00002 0.00001 0.00003 0.00003 1.91906 A9 1.89311 -0.00005 0.00001 -0.00039 -0.00038 1.89273 A10 1.92531 0.00003 -0.00001 0.00040 0.00039 1.92570 A11 1.90346 -0.00002 -0.00001 -0.00004 -0.00005 1.90341 A12 1.90346 -0.00002 -0.00001 -0.00003 -0.00004 1.90342 A13 1.92486 -0.00002 0.00001 -0.00012 -0.00010 1.92476 A14 1.92451 -0.00004 0.00000 -0.00033 -0.00033 1.92418 A15 1.90243 0.00006 0.00002 0.00028 0.00030 1.90273 A16 1.92177 -0.00002 0.00000 -0.00020 -0.00020 1.92158 A17 1.89971 0.00001 -0.00001 0.00014 0.00013 1.89984 A18 1.88992 0.00002 -0.00003 0.00025 0.00022 1.89014 A19 1.89761 -0.00005 0.00011 -0.00104 -0.00093 1.89668 A20 1.92597 -0.00004 -0.00010 0.00043 0.00032 1.92630 A21 1.88108 0.00005 0.00002 0.00015 0.00017 1.88125 A22 1.92595 -0.00003 -0.00010 0.00047 0.00037 1.92633 A23 1.88106 0.00005 0.00002 0.00019 0.00020 1.88126 A24 1.95049 0.00003 0.00007 -0.00024 -0.00017 1.95031 A25 1.91134 -0.00003 -0.00004 -0.00034 -0.00038 1.91096 A26 1.91310 0.00003 0.00002 0.00040 0.00042 1.91351 A27 1.92155 0.00002 0.00005 0.00023 0.00028 1.92183 A28 1.91133 -0.00003 -0.00004 -0.00033 -0.00037 1.91096 A29 1.88471 -0.00001 -0.00004 -0.00014 -0.00018 1.88453 A30 1.92158 0.00001 0.00005 0.00016 0.00021 1.92179 A31 3.12545 -0.00008 -0.00005 -0.00133 -0.00138 3.12407 A32 3.15067 0.00005 0.00003 0.00077 0.00080 3.15147 D1 3.13143 0.00002 0.00013 0.00420 0.00433 3.13576 D2 -1.05457 -0.00001 0.00007 0.00384 0.00391 -1.05066 D3 1.06170 0.00004 0.00018 0.00444 0.00461 1.06632 D4 -1.05784 0.00002 0.00013 0.00412 0.00425 -1.05359 D5 1.03935 -0.00002 0.00007 0.00376 0.00383 1.04318 D6 -3.12756 0.00004 0.00017 0.00436 0.00453 -3.12303 D7 1.03124 0.00001 0.00011 0.00409 0.00420 1.03544 D8 3.12843 -0.00002 0.00005 0.00373 0.00378 3.13221 D9 -1.03848 0.00003 0.00016 0.00433 0.00448 -1.03400 D10 1.04889 0.00000 -0.00001 0.00038 0.00038 1.04927 D11 -1.04938 0.00000 0.00002 0.00030 0.00033 -1.04906 D12 3.14133 0.00000 0.00001 0.00038 0.00039 -3.14146 D13 3.13869 -0.00001 0.00001 0.00016 0.00016 3.13886 D14 1.04042 -0.00001 0.00003 0.00008 0.00011 1.04053 D15 -1.05206 -0.00001 0.00002 0.00016 0.00018 -1.05188 D16 -1.04090 0.00001 -0.00002 0.00060 0.00059 -1.04031 D17 -3.13917 0.00001 0.00001 0.00052 0.00053 -3.13864 D18 1.05154 0.00001 0.00000 0.00060 0.00060 1.05214 D19 1.05451 0.00001 -0.00009 -0.00366 -0.00375 1.05077 D20 -3.13148 -0.00002 -0.00015 -0.00403 -0.00418 -3.13565 D21 -1.06174 -0.00004 -0.00019 -0.00430 -0.00449 -1.06623 D22 -3.12850 0.00003 -0.00006 -0.00355 -0.00361 -3.13211 D23 -1.03130 -0.00001 -0.00012 -0.00392 -0.00405 -1.03534 D24 1.03844 -0.00003 -0.00017 -0.00419 -0.00436 1.03408 D25 -1.03942 0.00002 -0.00008 -0.00357 -0.00365 -1.04307 D26 1.05777 -0.00002 -0.00014 -0.00394 -0.00408 1.05369 D27 3.12751 -0.00004 -0.00019 -0.00421 -0.00440 3.12312 D28 3.10883 -0.00004 0.00002 -0.00149 -0.00147 3.10737 D29 1.02284 -0.00001 0.00006 -0.00113 -0.00107 1.02178 D30 -1.06316 0.00002 0.00010 -0.00074 -0.00064 -1.06379 D31 1.06361 -0.00003 -0.00013 -0.00044 -0.00057 1.06303 D32 -1.02239 0.00000 -0.00009 -0.00008 -0.00017 -1.02255 D33 -3.10839 0.00004 -0.00004 0.00030 0.00026 -3.10812 D34 -1.05535 -0.00003 -0.00006 -0.00101 -0.00106 -1.05642 D35 -3.14134 0.00000 -0.00001 -0.00065 -0.00066 3.14118 D36 1.05584 0.00003 0.00003 -0.00026 -0.00023 1.05561 Item Value Threshold Converged? Maximum Force 0.000589 0.000015 NO RMS Force 0.000093 0.000010 NO Maximum Displacement 0.007322 0.000060 NO RMS Displacement 0.002236 0.000040 NO Predicted change in Energy=-1.829232D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.038853 -1.269923 0.021659 2 1 0 0.050641 -1.274870 0.039570 3 1 0 -1.432869 -1.760106 0.911545 4 1 0 -1.404408 -1.771130 -0.875115 5 6 0 -3.036637 0.182844 -0.019387 6 1 0 -3.407530 -0.329448 0.867958 7 1 0 -3.379498 1.217883 -0.022079 8 1 0 -3.379656 -0.332263 -0.917089 9 6 0 -1.038644 0.873071 1.259268 10 1 0 0.050853 0.859961 1.272344 11 1 0 -1.404132 1.900333 1.245276 12 1 0 -1.432570 0.347280 2.128630 13 6 0 -1.017959 0.883321 -1.232578 14 1 0 -1.419219 1.900535 -1.217664 15 1 0 -1.418707 0.361641 -2.106197 16 6 0 0.440817 0.913192 -1.283428 17 7 0 1.600175 0.925320 -1.303696 18 7 0 -1.525638 0.163553 0.013763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089652 0.000000 3 H 1.089690 1.787903 0.000000 4 H 1.090433 1.788879 1.786921 0.000000 5 C 2.470497 3.414629 2.685844 2.685974 0.000000 6 H 2.685395 3.679538 2.438846 3.021465 1.089673 7 H 3.416095 4.240692 3.678239 3.682778 1.090352 8 H 2.690690 3.683835 3.028634 2.444117 1.090352 9 C 2.474692 2.699603 2.685135 3.417774 2.470496 10 H 2.699644 2.465205 3.032550 3.694862 3.414623 11 H 3.417775 3.694862 3.675733 4.239776 2.685928 12 H 2.685085 3.032401 2.433592 3.675723 2.685897 13 C 2.491988 2.723610 3.428866 2.706147 2.457145 14 H 3.425260 3.718108 4.234857 3.687640 2.646200 15 H 2.708147 3.072697 3.689008 2.462617 2.646590 16 C 2.942561 2.586538 3.933844 3.282858 3.771458 17 N 3.679691 3.007700 4.617160 4.059808 4.868341 18 N 1.513894 2.134100 2.124873 2.132557 1.511485 6 7 8 9 10 6 H 0.000000 7 H 1.785269 0.000000 8 H 1.785268 1.789971 0.000000 9 C 2.685293 2.690789 3.416094 0.000000 10 H 3.679489 3.683877 4.240685 1.089654 0.000000 11 H 3.021241 2.444176 3.682798 1.090433 1.788879 12 H 2.438795 3.028865 3.678223 1.089690 1.787907 13 C 3.404866 2.674716 2.674844 2.491953 2.723516 14 H 3.643629 2.395440 2.986477 2.708452 3.073117 15 H 3.643984 2.986870 2.395997 3.425253 3.717858 16 C 4.580655 4.034680 4.035019 2.942060 2.585900 17 N 5.600682 5.150270 5.150699 3.678978 3.006768 18 N 2.124669 2.133000 2.133003 1.513890 2.134089 11 12 13 14 15 11 H 0.000000 12 H 1.786923 0.000000 13 C 2.706142 3.428842 0.000000 14 H 2.462986 3.689236 1.093599 0.000000 15 H 3.687838 4.234873 1.093599 1.776987 0.000000 16 C 3.282168 3.933443 1.459967 2.106871 2.106890 17 N 4.058789 4.616550 2.619436 3.174144 3.174176 18 N 2.132555 2.124872 1.526161 2.131864 2.131877 16 17 18 16 C 0.000000 17 N 1.159599 0.000000 18 N 2.472167 3.476592 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 6 0 0.586831 -0.886910 1.237342 2 1 0 -0.360729 -1.424918 1.232838 3 1 0 1.419508 -1.589507 1.216551 4 1 0 0.655761 -0.250190 2.119884 5 6 0 1.974598 0.739605 -0.000359 6 1 0 2.791231 0.018151 -0.000732 7 1 0 2.026076 1.360351 -0.895285 8 1 0 2.026700 1.360127 0.894686 9 6 0 0.586103 -0.886828 -1.237349 10 1 0 -0.361507 -1.424747 -1.232367 11 1 0 0.654617 -0.250063 -2.119891 12 1 0 1.418727 -1.589501 -1.217041 13 6 0 -0.468553 1.001470 0.000334 14 1 0 -0.354239 1.629003 -0.887975 15 1 0 -0.354215 1.628475 0.889013 16 6 0 -1.777095 0.353995 0.000137 17 7 0 -2.805909 -0.180991 -0.000043 18 7 0 0.666875 -0.018319 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4770580 1.7562135 1.7394610 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 315.9062809115 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: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\PJM_NCH33CN_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000061 -0.000105 -0.000262 Ang= -0.03 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) = -306.393763549 A.U. after 10 cycles NFock= 10 Conv=0.26D-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 6 0.000057286 0.000017761 -0.000055683 2 1 0.000013211 -0.000014501 -0.000007965 3 1 -0.000007073 0.000006513 0.000031624 4 1 -0.000011171 -0.000011627 -0.000010434 5 6 0.000015137 0.000016274 -0.000030620 6 1 -0.000039445 -0.000001445 0.000001030 7 1 -0.000038857 0.000005294 -0.000000702 8 1 -0.000038377 -0.000000860 -0.000006952 9 6 0.000056195 0.000038751 -0.000036261 10 1 0.000009723 0.000014497 0.000011483 11 1 -0.000010932 0.000015457 0.000004615 12 1 -0.000008440 -0.000030201 0.000010184 13 6 -0.000019293 0.000096214 -0.000167298 14 1 0.000045744 -0.000018738 0.000068884 15 1 0.000043891 -0.000049268 0.000051094 16 6 -0.000092943 -0.000022848 0.000028445 17 7 0.000023037 -0.000000918 0.000000230 18 7 0.000002308 -0.000060356 0.000108327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167298 RMS 0.000043074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102708 RMS 0.000026649 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= -1.38D-06 DEPred=-1.83D-06 R= 7.52D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-02 DXNew= 8.4853D-01 5.4572D-02 Trust test= 7.52D-01 RLast= 1.82D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00280 0.04551 Eigenvalues --- 0.04818 0.04902 0.05044 0.05300 0.05515 Eigenvalues --- 0.05744 0.05814 0.05841 0.05872 0.05893 Eigenvalues --- 0.05906 0.05944 0.14257 0.14373 0.15089 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16076 0.16324 0.16750 Eigenvalues --- 0.21999 0.25833 0.28474 0.28522 0.30583 Eigenvalues --- 0.33663 0.36689 0.37219 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37233 Eigenvalues --- 0.37258 0.38086 1.36231 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.42594423D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81136 0.19315 -0.00451 Iteration 1 RMS(Cart)= 0.00095688 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05914 0.00001 0.00005 -0.00005 0.00001 2.05915 R2 2.05922 0.00003 0.00004 0.00000 0.00004 2.05926 R3 2.06062 0.00002 0.00005 -0.00002 0.00002 2.06064 R4 2.86085 0.00002 0.00005 0.00000 0.00005 2.86090 R5 2.05918 0.00001 0.00003 -0.00001 0.00002 2.05921 R6 2.06047 0.00002 0.00005 -0.00003 0.00002 2.06049 R7 2.06047 0.00002 0.00005 -0.00003 0.00002 2.06049 R8 2.85629 0.00010 0.00027 -0.00008 0.00019 2.85649 R9 2.05915 0.00001 0.00005 -0.00005 0.00000 2.05915 R10 2.06062 0.00002 0.00005 -0.00002 0.00002 2.06064 R11 2.05922 0.00003 0.00004 0.00000 0.00004 2.05926 R12 2.86084 0.00002 0.00006 0.00001 0.00007 2.86091 R13 2.06660 -0.00003 0.00005 -0.00015 -0.00010 2.06650 R14 2.06660 -0.00003 0.00005 -0.00015 -0.00010 2.06650 R15 2.75894 -0.00007 -0.00012 -0.00002 -0.00014 2.75880 R16 2.88403 0.00002 -0.00040 0.00061 0.00021 2.88424 R17 2.19132 0.00002 0.00004 -0.00004 0.00000 2.19132 A1 1.92417 0.00000 0.00006 -0.00010 -0.00004 1.92414 A2 1.92476 -0.00001 0.00002 -0.00002 0.00000 1.92476 A3 1.90274 0.00003 -0.00006 0.00025 0.00018 1.90292 A4 1.92157 0.00001 0.00004 -0.00003 0.00001 1.92158 A5 1.89013 -0.00003 -0.00003 -0.00015 -0.00018 1.88995 A6 1.89984 0.00000 -0.00002 0.00005 0.00003 1.89987 A7 1.91906 -0.00004 -0.00001 -0.00016 -0.00017 1.91889 A8 1.91906 -0.00004 -0.00001 -0.00016 -0.00016 1.91889 A9 1.89273 0.00004 0.00007 0.00011 0.00018 1.89291 A10 1.92570 -0.00004 -0.00007 -0.00010 -0.00017 1.92553 A11 1.90341 0.00004 0.00001 0.00016 0.00017 1.90358 A12 1.90342 0.00003 0.00001 0.00015 0.00016 1.90358 A13 1.92476 -0.00001 0.00002 -0.00002 0.00000 1.92476 A14 1.92418 0.00000 0.00006 -0.00010 -0.00004 1.92414 A15 1.90273 0.00003 -0.00006 0.00026 0.00020 1.90293 A16 1.92158 0.00001 0.00004 -0.00004 0.00000 1.92158 A17 1.89984 0.00000 -0.00002 0.00005 0.00003 1.89987 A18 1.89014 -0.00003 -0.00003 -0.00015 -0.00019 1.88995 A19 1.89668 0.00008 0.00015 0.00054 0.00070 1.89738 A20 1.92630 0.00003 -0.00004 0.00000 -0.00003 1.92626 A21 1.88125 -0.00003 -0.00004 -0.00005 -0.00009 1.88116 A22 1.92633 0.00003 -0.00005 -0.00004 -0.00009 1.92623 A23 1.88126 -0.00004 -0.00004 -0.00008 -0.00012 1.88114 A24 1.95031 -0.00007 0.00002 -0.00035 -0.00033 1.94998 A25 1.91096 0.00001 0.00008 0.00009 0.00017 1.91113 A26 1.91351 0.00001 -0.00008 0.00022 0.00014 1.91366 A27 1.92183 -0.00002 -0.00006 -0.00015 -0.00021 1.92161 A28 1.91096 0.00001 0.00008 0.00008 0.00016 1.91112 A29 1.88453 0.00000 0.00004 -0.00016 -0.00012 1.88441 A30 1.92179 -0.00001 -0.00005 -0.00009 -0.00014 1.92165 A31 3.12407 0.00000 0.00027 -0.00049 -0.00022 3.12385 A32 3.15147 0.00000 -0.00016 0.00026 0.00010 3.15157 D1 3.13576 -0.00001 -0.00085 -0.00089 -0.00174 3.13402 D2 -1.05066 0.00001 -0.00075 -0.00060 -0.00135 -1.05201 D3 1.06632 -0.00001 -0.00091 -0.00066 -0.00157 1.06475 D4 -1.05359 -0.00002 -0.00083 -0.00095 -0.00178 -1.05537 D5 1.04318 0.00001 -0.00074 -0.00066 -0.00140 1.04178 D6 -3.12303 -0.00001 -0.00089 -0.00072 -0.00161 -3.12464 D7 1.03544 -0.00002 -0.00082 -0.00104 -0.00186 1.03358 D8 3.13221 0.00000 -0.00072 -0.00075 -0.00147 3.13074 D9 -1.03400 -0.00001 -0.00088 -0.00081 -0.00169 -1.03569 D10 1.04927 0.00001 -0.00007 0.00010 0.00003 1.04930 D11 -1.04906 -0.00001 -0.00007 -0.00028 -0.00035 -1.04940 D12 -3.14146 0.00000 -0.00008 -0.00013 -0.00020 3.14152 D13 3.13886 0.00001 -0.00003 0.00006 0.00003 3.13889 D14 1.04053 -0.00001 -0.00003 -0.00032 -0.00034 1.04019 D15 -1.05188 0.00000 -0.00004 -0.00016 -0.00020 -1.05208 D16 -1.04031 0.00001 -0.00011 0.00013 0.00003 -1.04029 D17 -3.13864 -0.00001 -0.00010 -0.00024 -0.00035 -3.13899 D18 1.05214 0.00000 -0.00011 -0.00009 -0.00020 1.05193 D19 1.05077 -0.00002 0.00073 0.00038 0.00110 1.05187 D20 -3.13565 0.00001 0.00082 0.00067 0.00149 -3.13416 D21 -1.06623 0.00001 0.00089 0.00047 0.00136 -1.06487 D22 -3.13211 -0.00001 0.00070 0.00054 0.00124 -3.13087 D23 -1.03534 0.00002 0.00079 0.00084 0.00163 -1.03372 D24 1.03408 0.00002 0.00086 0.00064 0.00150 1.03558 D25 -1.04307 -0.00001 0.00071 0.00044 0.00115 -1.04193 D26 1.05369 0.00001 0.00080 0.00074 0.00154 1.05523 D27 3.12312 0.00001 0.00087 0.00053 0.00141 3.12452 D28 3.10737 0.00003 0.00027 0.00086 0.00113 3.10850 D29 1.02178 0.00003 0.00019 0.00093 0.00112 1.02290 D30 -1.06379 0.00003 0.00010 0.00098 0.00108 -1.06271 D31 1.06303 -0.00002 0.00014 0.00029 0.00042 1.06346 D32 -1.02255 -0.00003 0.00005 0.00036 0.00041 -1.02214 D33 -3.10812 -0.00003 -0.00004 0.00041 0.00037 -3.10775 D34 -1.05642 0.00001 0.00021 0.00061 0.00082 -1.05559 D35 3.14118 0.00000 0.00013 0.00069 0.00082 -3.14119 D36 1.05561 0.00000 0.00004 0.00074 0.00077 1.05638 Item Value Threshold Converged? Maximum Force 0.000103 0.000015 NO RMS Force 0.000027 0.000010 NO Maximum Displacement 0.003379 0.000060 NO RMS Displacement 0.000957 0.000040 NO Predicted change in Energy=-2.394114D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.038554 -1.269756 0.021529 2 1 0 0.050968 -1.274640 0.037907 3 1 0 -1.431262 -1.759567 0.912225 4 1 0 -1.405348 -1.771413 -0.874503 5 6 0 -3.036788 0.182816 -0.019660 6 1 0 -3.408039 -0.329657 0.867445 7 1 0 -3.379903 1.217783 -0.022228 8 1 0 -3.379728 -0.332107 -0.917514 9 6 0 -1.038795 0.873331 1.259329 10 1 0 0.050724 0.861653 1.271932 11 1 0 -1.405647 1.900129 1.246004 12 1 0 -1.431620 0.346593 2.128644 13 6 0 -1.017908 0.883521 -1.232520 14 1 0 -1.418387 1.900978 -1.216983 15 1 0 -1.418864 0.361987 -2.106064 16 6 0 0.440819 0.912379 -1.283307 17 7 0 1.600191 0.923532 -1.303300 18 7 0 -1.525694 0.163631 0.013845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089656 0.000000 3 H 1.089713 1.787901 0.000000 4 H 1.090445 1.788891 1.786955 0.000000 5 C 2.470748 3.414927 2.686815 2.685398 0.000000 6 H 2.685855 3.680470 2.440143 3.020565 1.089684 7 H 3.416384 4.241069 3.678998 3.682464 1.090364 8 H 2.691111 3.683866 3.030199 2.443692 1.090364 9 C 2.474867 2.700598 2.684523 3.417934 2.470749 10 H 2.700544 2.467096 3.032568 3.695993 3.414932 11 H 3.417933 3.695995 3.674975 4.239902 2.685459 12 H 2.684589 3.032762 2.432198 3.674987 2.686745 13 C 2.491920 2.722891 3.428805 2.706836 2.457212 14 H 3.425162 3.717298 4.234771 3.688349 2.646674 15 H 2.708113 3.071737 3.689338 2.463397 2.646292 16 C 2.941574 2.584694 3.932473 3.283016 3.771315 17 N 3.678132 3.005143 4.614897 4.059539 4.868055 18 N 1.513922 2.134260 2.124782 2.132614 1.511587 6 7 8 9 10 6 H 0.000000 7 H 1.785184 0.000000 8 H 1.785185 1.789887 0.000000 9 C 2.685903 2.691064 3.416385 0.000000 10 H 3.680472 3.683868 4.241077 1.089655 0.000000 11 H 3.020733 2.443705 3.682483 1.090446 1.788889 12 H 2.440117 3.030022 3.678972 1.089712 1.787900 13 C 3.405053 2.674988 2.674916 2.491957 2.723000 14 H 3.644076 2.396193 2.987174 2.707816 3.071349 15 H 3.643755 2.986710 2.395706 3.425171 3.717555 16 C 4.580622 4.035036 4.034740 2.942071 2.585343 17 N 5.600445 5.150637 5.150247 3.678835 3.006076 18 N 2.124898 2.133221 2.133220 1.513927 2.134271 11 12 13 14 15 11 H 0.000000 12 H 1.786953 0.000000 13 C 2.706827 3.428829 0.000000 14 H 2.463020 3.689107 1.093546 0.000000 15 H 3.688145 4.234756 1.093546 1.777345 0.000000 16 C 3.283672 3.932881 1.459896 2.106744 2.106723 17 N 4.060511 4.615514 2.619360 3.174061 3.174028 18 N 2.132616 2.124783 1.526274 2.131860 2.131847 16 17 18 16 C 0.000000 17 N 1.159598 0.000000 18 N 2.471922 3.476129 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 6 0 0.585571 -0.886834 1.237449 2 1 0 -0.362870 -1.423298 1.233342 3 1 0 1.417083 -1.590834 1.216353 4 1 0 0.655896 -0.250200 2.119958 5 6 0 1.974844 0.739231 0.000343 6 1 0 2.791458 0.017736 0.000665 7 1 0 2.027214 1.359840 -0.894639 8 1 0 2.026650 1.360001 0.895248 9 6 0 0.586289 -0.886949 -1.237418 10 1 0 -0.362089 -1.423525 -1.233754 11 1 0 0.656988 -0.250379 -2.119944 12 1 0 1.417874 -1.590848 -1.215845 13 6 0 -0.468300 1.001789 -0.000341 14 1 0 -0.353873 1.628426 -0.889203 15 1 0 -0.353899 1.628967 0.888142 16 6 0 -1.776780 0.354350 -0.000138 17 7 0 -2.805464 -0.180884 0.000043 18 7 0 0.666868 -0.018459 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4766401 1.7564933 1.7397626 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 315.9094932560 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: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\PJM_NCH33CN_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000053 0.000125 0.000118 Ang= 0.02 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 9 cycles NFock= 9 Conv=0.45D-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 6 0.000000959 0.000002023 -0.000002598 2 1 0.000006338 0.000004334 0.000003872 3 1 -0.000005685 -0.000004901 0.000010891 4 1 -0.000005861 -0.000000178 -0.000008105 5 6 0.000013932 0.000000766 0.000000535 6 1 -0.000011224 -0.000004791 0.000009483 7 1 -0.000006316 0.000009165 -0.000000816 8 1 -0.000006494 -0.000004318 -0.000006630 9 6 0.000002209 0.000003091 -0.000010946 10 1 0.000009877 -0.000006040 -0.000004628 11 1 -0.000006454 0.000006219 -0.000003475 12 1 -0.000003978 -0.000007634 0.000009896 13 6 -0.000004578 0.000042065 -0.000072919 14 1 0.000007839 -0.000004125 0.000025603 15 1 0.000009184 -0.000021135 0.000016010 16 6 -0.000032695 -0.000000267 0.000012394 17 7 0.000027677 0.000003834 -0.000005592 18 7 0.000005271 -0.000018108 0.000027027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072919 RMS 0.000015710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031439 RMS 0.000008538 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= -2.60D-07 DEPred=-2.39D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 6.99D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00231 0.00323 0.04606 Eigenvalues --- 0.04851 0.04936 0.05045 0.05262 0.05385 Eigenvalues --- 0.05618 0.05785 0.05814 0.05839 0.05870 Eigenvalues --- 0.05896 0.05913 0.13277 0.14350 0.14560 Eigenvalues --- 0.15908 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16066 0.16193 0.17065 Eigenvalues --- 0.21822 0.25851 0.28451 0.28532 0.30427 Eigenvalues --- 0.33338 0.36624 0.37220 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37250 Eigenvalues --- 0.37253 0.37867 1.36689 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.53433025D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02305 -0.03137 0.00258 0.00574 Iteration 1 RMS(Cart)= 0.00054985 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05915 0.00001 0.00001 0.00001 0.00001 2.05916 R2 2.05926 0.00001 0.00001 0.00003 0.00004 2.05930 R3 2.06064 0.00001 0.00001 0.00001 0.00002 2.06066 R4 2.86090 0.00000 0.00002 -0.00003 -0.00001 2.86089 R5 2.05921 0.00001 0.00000 0.00003 0.00004 2.05924 R6 2.06049 0.00001 0.00001 0.00002 0.00003 2.06051 R7 2.06049 0.00001 0.00001 0.00002 0.00002 2.06051 R8 2.85649 0.00001 0.00003 0.00000 0.00004 2.85652 R9 2.05915 0.00001 0.00001 0.00001 0.00002 2.05917 R10 2.06064 0.00001 0.00001 0.00001 0.00002 2.06066 R11 2.05926 0.00001 0.00001 0.00003 0.00004 2.05929 R12 2.86091 -0.00001 0.00002 -0.00006 -0.00003 2.86087 R13 2.06650 -0.00001 0.00000 -0.00004 -0.00004 2.06646 R14 2.06650 -0.00001 0.00000 -0.00004 -0.00004 2.06646 R15 2.75880 0.00000 -0.00001 -0.00002 -0.00002 2.75878 R16 2.88424 0.00003 -0.00002 0.00021 0.00018 2.88442 R17 2.19132 0.00003 0.00000 0.00001 0.00002 2.19134 A1 1.92414 0.00000 0.00000 -0.00001 0.00000 1.92413 A2 1.92476 0.00001 0.00000 0.00004 0.00004 1.92480 A3 1.90292 0.00000 0.00001 0.00000 0.00000 1.90293 A4 1.92158 0.00000 0.00000 0.00001 0.00001 1.92159 A5 1.88995 0.00000 -0.00001 -0.00002 -0.00003 1.88992 A6 1.89987 -0.00001 0.00000 -0.00002 -0.00003 1.89985 A7 1.91889 -0.00001 0.00000 -0.00005 -0.00005 1.91884 A8 1.91889 -0.00001 0.00000 -0.00005 -0.00005 1.91884 A9 1.89291 0.00001 0.00001 0.00009 0.00010 1.89300 A10 1.92553 0.00000 -0.00001 -0.00005 -0.00006 1.92548 A11 1.90358 0.00000 0.00000 0.00003 0.00003 1.90362 A12 1.90358 0.00000 0.00000 0.00004 0.00004 1.90362 A13 1.92476 0.00001 0.00000 0.00005 0.00005 1.92481 A14 1.92414 0.00000 0.00000 -0.00001 0.00000 1.92413 A15 1.90293 -0.00001 0.00001 -0.00003 -0.00003 1.90291 A16 1.92158 0.00000 0.00000 0.00002 0.00002 1.92160 A17 1.89987 -0.00001 0.00000 -0.00002 -0.00002 1.89985 A18 1.88995 0.00000 -0.00002 0.00000 -0.00002 1.88993 A19 1.89738 0.00003 0.00005 0.00031 0.00036 1.89774 A20 1.92626 0.00000 -0.00003 0.00000 -0.00003 1.92623 A21 1.88116 -0.00002 0.00000 -0.00016 -0.00016 1.88100 A22 1.92623 0.00001 -0.00003 0.00008 0.00004 1.92628 A23 1.88114 -0.00002 0.00000 -0.00012 -0.00012 1.88102 A24 1.94998 0.00000 0.00001 -0.00009 -0.00008 1.94990 A25 1.91113 0.00000 0.00000 0.00003 0.00003 1.91116 A26 1.91366 0.00000 0.00000 0.00002 0.00002 1.91368 A27 1.92161 0.00001 0.00001 0.00002 0.00003 1.92165 A28 1.91112 0.00000 0.00000 0.00004 0.00004 1.91116 A29 1.88441 0.00000 -0.00001 -0.00005 -0.00006 1.88435 A30 1.92165 0.00000 0.00001 -0.00007 -0.00006 1.92159 A31 3.12385 0.00001 -0.00001 0.00018 0.00017 3.12402 A32 3.15157 0.00000 0.00000 -0.00007 -0.00007 3.15150 D1 3.13402 0.00000 -0.00004 0.00022 0.00018 3.13420 D2 -1.05201 0.00000 -0.00004 0.00031 0.00026 -1.05174 D3 1.06475 0.00000 -0.00003 0.00024 0.00022 1.06497 D4 -1.05537 0.00000 -0.00004 0.00020 0.00016 -1.05521 D5 1.04178 0.00000 -0.00005 0.00029 0.00024 1.04203 D6 -3.12464 0.00000 -0.00003 0.00022 0.00020 -3.12445 D7 1.03358 0.00000 -0.00005 0.00019 0.00014 1.03372 D8 3.13074 0.00000 -0.00005 0.00027 0.00022 3.13096 D9 -1.03569 0.00000 -0.00003 0.00021 0.00018 -1.03551 D10 1.04930 0.00000 0.00000 0.00018 0.00017 1.04947 D11 -1.04940 0.00000 0.00000 0.00011 0.00010 -1.04930 D12 3.14152 0.00000 -0.00001 0.00020 0.00019 -3.14147 D13 3.13889 0.00000 0.00000 0.00018 0.00018 3.13907 D14 1.04019 0.00000 0.00000 0.00011 0.00011 1.04030 D15 -1.05208 0.00000 0.00000 0.00021 0.00020 -1.05187 D16 -1.04029 0.00000 -0.00001 0.00017 0.00016 -1.04013 D17 -3.13899 0.00000 -0.00001 0.00010 0.00009 -3.13890 D18 1.05193 0.00000 -0.00001 0.00019 0.00018 1.05211 D19 1.05187 0.00000 0.00003 0.00006 0.00009 1.05196 D20 -3.13416 0.00000 0.00003 0.00014 0.00017 -3.13399 D21 -1.06487 0.00000 0.00002 0.00007 0.00008 -1.06479 D22 -3.13087 0.00000 0.00004 0.00008 0.00013 -3.13075 D23 -1.03372 0.00000 0.00004 0.00016 0.00020 -1.03351 D24 1.03558 0.00000 0.00002 0.00009 0.00011 1.03569 D25 -1.04193 0.00000 0.00003 0.00009 0.00012 -1.04180 D26 1.05523 0.00000 0.00003 0.00017 0.00020 1.05543 D27 3.12452 0.00000 0.00002 0.00010 0.00011 3.12463 D28 3.10850 0.00000 0.00004 -0.00082 -0.00078 3.10771 D29 1.02290 0.00001 0.00005 -0.00085 -0.00080 1.02210 D30 -1.06271 0.00000 0.00006 -0.00083 -0.00078 -1.06349 D31 1.06346 -0.00001 -0.00002 -0.00104 -0.00106 1.06240 D32 -1.02214 -0.00001 -0.00001 -0.00106 -0.00108 -1.02322 D33 -3.10775 -0.00001 -0.00001 -0.00105 -0.00105 -3.10880 D34 -1.05559 0.00000 0.00001 -0.00099 -0.00098 -1.05657 D35 -3.14119 0.00000 0.00002 -0.00102 -0.00100 3.14100 D36 1.05638 -0.00001 0.00003 -0.00100 -0.00097 1.05541 Item Value Threshold Converged? Maximum Force 0.000031 0.000015 NO RMS Force 0.000009 0.000010 YES Maximum Displacement 0.002790 0.000060 NO RMS Displacement 0.000550 0.000040 NO Predicted change in Energy=-3.098107D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.038804 -1.269970 0.021500 2 1 0 0.050722 -1.275049 0.037978 3 1 0 -1.431683 -1.759715 0.912180 4 1 0 -1.405654 -1.771529 -0.874578 5 6 0 -3.036803 0.182991 -0.019570 6 1 0 -3.408193 -0.329217 0.867653 7 1 0 -3.379741 1.218032 -0.022329 8 1 0 -3.379970 -0.332025 -0.917298 9 6 0 -1.038491 0.873197 1.259159 10 1 0 0.051040 0.861407 1.271526 11 1 0 -1.405295 1.900023 1.245859 12 1 0 -1.431184 0.346488 2.128576 13 6 0 -1.017908 0.883334 -1.232701 14 1 0 -1.418953 1.900549 -1.217388 15 1 0 -1.418223 0.361124 -2.106111 16 6 0 0.440810 0.913049 -1.282898 17 7 0 1.600187 0.925008 -1.302596 18 7 0 -1.525690 0.163496 0.013815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089662 0.000000 3 H 1.089732 1.787919 0.000000 4 H 1.090456 1.788933 1.786987 0.000000 5 C 2.470786 3.414967 2.686760 2.685485 0.000000 6 H 2.686074 3.680631 2.440266 3.020892 1.089703 7 H 3.416439 4.241127 3.679024 3.682501 1.090378 8 H 2.691122 3.683950 3.030035 2.443750 1.090377 9 C 2.474866 2.700486 2.684626 3.417925 2.470786 10 H 2.700573 2.466999 3.032800 3.695953 3.414960 11 H 3.417927 3.695949 3.675013 4.239875 2.685391 12 H 2.684524 3.032495 2.432223 3.674993 2.686871 13 C 2.492022 2.723088 3.428911 2.706824 2.457255 14 H 3.425135 3.717568 4.234709 3.688069 2.646170 15 H 2.707610 3.071152 3.688933 2.462730 2.646731 16 C 2.942156 2.585470 3.932972 3.283765 3.771309 17 N 3.679053 3.006365 4.615756 4.060738 4.868102 18 N 1.513916 2.134260 2.124768 2.132597 1.511608 6 7 8 9 10 6 H 0.000000 7 H 1.785177 0.000000 8 H 1.785176 1.789873 0.000000 9 C 2.685994 2.691203 3.416438 0.000000 10 H 3.680624 3.683952 4.241115 1.089665 0.000000 11 H 3.020621 2.443736 3.682475 1.090456 1.788937 12 H 2.440301 3.030323 3.679062 1.089732 1.787922 13 C 3.405176 2.674934 2.675053 2.491966 2.722918 14 H 3.643670 2.395555 2.986642 2.708042 3.071708 15 H 3.644149 2.987305 2.396285 3.425121 3.717183 16 C 4.580712 4.034682 4.035125 2.941424 2.584506 17 N 5.600619 5.150206 5.150781 3.678029 3.004997 18 N 2.125000 2.133274 2.133276 1.513909 2.134243 11 12 13 14 15 11 H 0.000000 12 H 1.786989 0.000000 13 C 2.706840 3.428875 0.000000 14 H 2.463285 3.689273 1.093526 0.000000 15 H 3.688371 4.234732 1.093526 1.777543 0.000000 16 C 3.282809 3.932367 1.459884 2.106696 2.106728 17 N 4.059335 4.614849 2.619360 3.173980 3.174019 18 N 2.132593 2.124766 1.526372 2.131809 2.131828 16 17 18 16 C 0.000000 17 N 1.159606 0.000000 18 N 2.471926 3.476197 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 6 0 0.586454 -0.887025 1.237387 2 1 0 -0.361896 -1.423666 1.233758 3 1 0 1.418095 -1.590886 1.215701 4 1 0 0.657207 -0.250454 2.119921 5 6 0 1.974851 0.739264 -0.000481 6 1 0 2.791582 0.017875 -0.000983 7 1 0 2.026523 1.360139 -0.895337 8 1 0 2.027357 1.359836 0.894536 9 6 0 0.585404 -0.886790 -1.237479 10 1 0 -0.363046 -1.423255 -1.233241 11 1 0 0.655625 -0.250079 -2.119954 12 1 0 1.416929 -1.590809 -1.216522 13 6 0 -0.468336 1.001826 0.000524 14 1 0 -0.353889 1.628970 -0.887952 15 1 0 -0.353857 1.628130 0.889590 16 6 0 -1.776759 0.354299 0.000204 17 7 0 -2.805511 -0.180822 -0.000063 18 7 0 0.666894 -0.018499 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765930 1.7564641 1.7397268 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 315.9070378614 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: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\PJM_NCH33CN_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000085 -0.000152 -0.000001 Ang= -0.02 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) = -306.393763821 A.U. after 8 cycles NFock= 8 Conv=0.94D-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 6 -0.000006042 0.000004746 0.000000282 2 1 0.000004978 0.000004852 -0.000000255 3 1 0.000001501 -0.000002467 -0.000000018 4 1 -0.000000885 -0.000000762 0.000000265 5 6 0.000001638 -0.000002757 0.000001918 6 1 0.000003910 -0.000002868 0.000003158 7 1 0.000002710 0.000002269 0.000001332 8 1 0.000003004 -0.000001521 -0.000003847 9 6 -0.000007834 -0.000004947 0.000007436 10 1 -0.000000332 -0.000001584 -0.000000030 11 1 -0.000000023 0.000001294 0.000000212 12 1 -0.000001040 0.000002137 0.000001994 13 6 0.000000886 0.000001816 -0.000002094 14 1 -0.000000506 0.000002541 0.000000543 15 1 -0.000002298 -0.000000263 -0.000001387 16 6 -0.000004421 -0.000005031 -0.000010983 17 7 0.000007743 0.000000052 -0.000000647 18 7 -0.000002990 0.000002493 0.000002120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010983 RMS 0.000003412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011311 RMS 0.000004104 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= -1.20D-08 DEPred=-3.10D-08 R= 3.87D-01 Trust test= 3.87D-01 RLast= 3.04D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00290 0.00434 0.04373 Eigenvalues --- 0.04766 0.04987 0.05048 0.05148 0.05374 Eigenvalues --- 0.05762 0.05786 0.05819 0.05839 0.05870 Eigenvalues --- 0.05915 0.05925 0.11282 0.14532 0.14824 Eigenvalues --- 0.15924 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16037 0.16197 0.16243 0.17258 Eigenvalues --- 0.21745 0.25753 0.28378 0.28655 0.30837 Eigenvalues --- 0.32961 0.36589 0.37217 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37245 0.37250 Eigenvalues --- 0.37278 0.37551 1.36384 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.42756808D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.61362 0.47112 -0.06614 -0.02357 0.00498 Iteration 1 RMS(Cart)= 0.00039316 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05916 0.00000 -0.00001 0.00002 0.00001 2.05917 R2 2.05930 0.00000 -0.00001 0.00002 0.00001 2.05930 R3 2.06066 0.00000 -0.00001 0.00001 0.00000 2.06067 R4 2.86089 -0.00001 0.00002 -0.00004 -0.00002 2.86087 R5 2.05924 0.00000 -0.00001 0.00002 0.00001 2.05925 R6 2.06051 0.00000 -0.00001 0.00002 0.00001 2.06052 R7 2.06051 0.00000 -0.00001 0.00002 0.00001 2.06052 R8 2.85652 -0.00001 -0.00001 -0.00001 -0.00002 2.85650 R9 2.05917 0.00000 -0.00001 0.00001 0.00000 2.05917 R10 2.06066 0.00000 -0.00001 0.00001 0.00000 2.06067 R11 2.05929 0.00000 -0.00001 0.00002 0.00001 2.05930 R12 2.86087 0.00000 0.00003 -0.00003 0.00000 2.86087 R13 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R14 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R15 2.75878 0.00000 0.00001 -0.00001 0.00001 2.75879 R16 2.88442 0.00001 -0.00002 0.00008 0.00006 2.88448 R17 2.19134 0.00001 -0.00001 0.00002 0.00001 2.19134 A1 1.92413 0.00000 -0.00001 0.00001 0.00000 1.92413 A2 1.92480 0.00000 -0.00002 0.00003 0.00001 1.92482 A3 1.90293 -0.00001 0.00003 -0.00006 -0.00003 1.90289 A4 1.92159 0.00000 -0.00001 0.00001 0.00000 1.92159 A5 1.88992 0.00000 -0.00001 0.00003 0.00002 1.88994 A6 1.89985 0.00000 0.00001 -0.00001 0.00000 1.89985 A7 1.91884 0.00000 0.00001 0.00000 0.00001 1.91884 A8 1.91884 0.00000 0.00001 0.00000 0.00001 1.91884 A9 1.89300 -0.00001 -0.00003 0.00003 0.00000 1.89300 A10 1.92548 0.00000 0.00001 -0.00001 0.00000 1.92548 A11 1.90362 0.00000 0.00000 -0.00001 -0.00001 1.90361 A12 1.90362 0.00000 0.00000 -0.00001 -0.00001 1.90361 A13 1.92481 0.00000 -0.00002 0.00003 0.00001 1.92482 A14 1.92413 0.00000 -0.00001 0.00001 0.00000 1.92413 A15 1.90291 0.00000 0.00004 -0.00005 -0.00001 1.90289 A16 1.92160 0.00000 -0.00001 0.00000 -0.00001 1.92159 A17 1.89985 0.00000 0.00001 -0.00001 0.00000 1.89985 A18 1.88993 0.00000 -0.00001 0.00002 0.00001 1.88994 A19 1.89774 0.00000 -0.00007 0.00013 0.00005 1.89779 A20 1.92623 0.00000 -0.00001 0.00004 0.00003 1.92626 A21 1.88100 0.00000 0.00006 -0.00008 -0.00002 1.88098 A22 1.92628 -0.00001 -0.00004 0.00002 -0.00003 1.92625 A23 1.88102 0.00000 0.00004 -0.00010 -0.00005 1.88097 A24 1.94990 0.00001 0.00002 0.00000 0.00002 1.94991 A25 1.91116 0.00000 -0.00001 0.00001 0.00000 1.91115 A26 1.91368 0.00000 0.00002 -0.00002 0.00000 1.91367 A27 1.92165 -0.00001 -0.00001 0.00000 -0.00002 1.92163 A28 1.91116 -0.00001 -0.00002 0.00001 -0.00001 1.91115 A29 1.88435 0.00000 0.00000 -0.00001 -0.00001 1.88434 A30 1.92159 0.00001 0.00003 0.00002 0.00005 1.92164 A31 3.12402 0.00000 -0.00012 0.00015 0.00003 3.12405 A32 3.15150 0.00000 0.00006 -0.00008 -0.00002 3.15148 D1 3.13420 0.00000 -0.00011 0.00009 -0.00001 3.13419 D2 -1.05174 0.00000 -0.00013 0.00010 -0.00003 -1.05178 D3 1.06497 0.00000 -0.00009 0.00011 0.00002 1.06499 D4 -1.05521 0.00000 -0.00010 0.00008 -0.00002 -1.05523 D5 1.04203 -0.00001 -0.00012 0.00009 -0.00004 1.04199 D6 -3.12445 0.00000 -0.00009 0.00010 0.00001 -3.12443 D7 1.03372 0.00000 -0.00011 0.00010 -0.00001 1.03371 D8 3.13096 0.00000 -0.00013 0.00010 -0.00003 3.13093 D9 -1.03551 0.00000 -0.00009 0.00011 0.00002 -1.03549 D10 1.04947 0.00000 -0.00006 -0.00006 -0.00012 1.04936 D11 -1.04930 0.00000 -0.00006 -0.00004 -0.00010 -1.04940 D12 -3.14147 -0.00001 -0.00008 -0.00007 -0.00015 3.14156 D13 3.13907 0.00000 -0.00006 -0.00005 -0.00011 3.13896 D14 1.04030 0.00000 -0.00006 -0.00003 -0.00010 1.04020 D15 -1.05187 -0.00001 -0.00009 -0.00006 -0.00014 -1.05202 D16 -1.04013 0.00000 -0.00005 -0.00006 -0.00012 -1.04024 D17 -3.13890 0.00000 -0.00005 -0.00005 -0.00010 -3.13900 D18 1.05211 -0.00001 -0.00008 -0.00007 -0.00015 1.05196 D19 1.05196 0.00000 -0.00003 -0.00019 -0.00022 1.05174 D20 -3.13399 0.00000 -0.00005 -0.00018 -0.00024 -3.13423 D21 -1.06479 0.00000 -0.00005 -0.00018 -0.00023 -1.06502 D22 -3.13075 0.00000 -0.00003 -0.00019 -0.00022 -3.13096 D23 -1.03351 0.00000 -0.00004 -0.00019 -0.00023 -1.03375 D24 1.03569 0.00000 -0.00004 -0.00019 -0.00023 1.03546 D25 -1.04180 0.00000 -0.00004 -0.00018 -0.00022 -1.04202 D26 1.05543 0.00000 -0.00006 -0.00018 -0.00023 1.05520 D27 3.12463 0.00000 -0.00005 -0.00018 -0.00023 3.12441 D28 3.10771 0.00000 0.00037 0.00028 0.00066 3.10837 D29 1.02210 0.00000 0.00040 0.00028 0.00068 1.02278 D30 -1.06349 0.00000 0.00040 0.00027 0.00067 -1.06281 D31 1.06240 0.00000 0.00040 0.00023 0.00063 1.06303 D32 -1.02322 0.00000 0.00043 0.00023 0.00066 -1.02256 D33 -3.10880 0.00000 0.00043 0.00022 0.00065 -3.10815 D34 -1.05657 0.00001 0.00042 0.00027 0.00069 -1.05588 D35 3.14100 0.00001 0.00044 0.00027 0.00071 -3.14147 D36 1.05541 0.00001 0.00045 0.00026 0.00071 1.05612 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.001752 0.000060 NO RMS Displacement 0.000393 0.000040 NO Predicted change in Energy=-1.478686D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.038615 -1.269822 0.021543 2 1 0 0.050915 -1.274723 0.038094 3 1 0 -1.431476 -1.759663 0.912184 4 1 0 -1.405338 -1.771399 -0.874579 5 6 0 -3.036786 0.182865 -0.019631 6 1 0 -3.408179 -0.329531 0.867488 7 1 0 -3.379859 1.217865 -0.022265 8 1 0 -3.379800 -0.332065 -0.917473 9 6 0 -1.038695 0.873277 1.259293 10 1 0 0.050835 0.861422 1.271865 11 1 0 -1.405448 1.900123 1.245891 12 1 0 -1.431584 0.346616 2.128655 13 6 0 -1.017910 0.883500 -1.232634 14 1 0 -1.418538 1.900873 -1.216965 15 1 0 -1.418670 0.361608 -2.106027 16 6 0 0.440809 0.912594 -1.283239 17 7 0 1.600188 0.924081 -1.303293 18 7 0 -1.525683 0.163571 0.013871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089667 0.000000 3 H 1.089736 1.787927 0.000000 4 H 1.090458 1.788947 1.786992 0.000000 5 C 2.470765 3.414936 2.686766 2.685462 0.000000 6 H 2.686001 3.680572 2.440211 3.020787 1.089708 7 H 3.416420 4.241091 3.679003 3.682509 1.090381 8 H 2.691150 3.683954 3.030123 2.443772 1.090381 9 C 2.474853 2.700459 2.684610 3.417915 2.470765 10 H 2.700446 2.466841 3.032607 3.695863 3.414938 11 H 3.417915 3.695864 3.675060 4.239866 2.685476 12 H 2.684626 3.032653 2.432327 3.675063 2.686750 13 C 2.492024 2.723062 3.428934 2.706805 2.457259 14 H 3.425135 3.717375 4.234733 3.688223 2.646485 15 H 2.707870 3.071566 3.689112 2.462998 2.646374 16 C 2.941783 2.585013 3.932720 3.283151 3.771322 17 N 3.678544 3.005712 4.615388 4.059876 4.868133 18 N 1.513905 2.134230 2.124775 2.132589 1.511597 6 7 8 9 10 6 H 0.000000 7 H 1.785188 0.000000 8 H 1.785188 1.789883 0.000000 9 C 2.686022 2.691130 3.416421 0.000000 10 H 3.680579 3.683949 4.241093 1.089667 0.000000 11 H 3.020840 2.443766 3.682509 1.090458 1.788947 12 H 2.440214 3.030067 3.679001 1.089736 1.787926 13 C 3.405193 2.674995 2.674967 2.492034 2.723090 14 H 3.643943 2.395953 2.987015 2.707782 3.071447 15 H 3.643845 2.986889 2.395803 3.425137 3.717447 16 C 4.580743 4.034942 4.034850 2.941928 2.585199 17 N 5.600676 5.150555 5.150441 3.678740 3.005971 18 N 2.124995 2.133263 2.133262 1.513907 2.134233 11 12 13 14 15 11 H 0.000000 12 H 1.786991 0.000000 13 C 2.706805 3.428941 0.000000 14 H 2.462891 3.689046 1.093525 0.000000 15 H 3.688165 4.234729 1.093524 1.777574 0.000000 16 C 3.283348 3.932837 1.459887 2.106718 2.106711 17 N 4.060153 4.615558 2.619366 3.174001 3.173998 18 N 2.132590 2.124775 1.526403 2.131820 2.131816 16 17 18 16 C 0.000000 17 N 1.159609 0.000000 18 N 2.471967 3.476258 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 6 0 0.585892 -0.886880 1.237441 2 1 0 -0.362449 -1.423543 1.233378 3 1 0 1.417562 -1.590727 1.216255 4 1 0 0.656186 -0.250203 2.119938 5 6 0 1.974817 0.739319 0.000088 6 1 0 2.791585 0.017964 0.000195 7 1 0 2.026952 1.360008 -0.894875 8 1 0 2.026786 1.360085 0.895008 9 6 0 0.586095 -0.886942 -1.237412 10 1 0 -0.362231 -1.423632 -1.233463 11 1 0 0.656501 -0.250304 -2.119928 12 1 0 1.417782 -1.590764 -1.216072 13 6 0 -0.468381 1.001814 -0.000109 14 1 0 -0.353911 1.628422 -0.888959 15 1 0 -0.353914 1.628601 0.888616 16 6 0 -1.776796 0.354265 -0.000037 17 7 0 -2.805562 -0.180839 0.000011 18 7 0 0.666903 -0.018498 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765845 1.7564277 1.7396838 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 315.9055905812 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: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\PJM_NCH33CN_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000070 0.000107 -0.000014 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=0.57D-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 6 -0.000002249 -0.000000791 0.000002814 2 1 -0.000000033 -0.000000472 -0.000000929 3 1 0.000001079 -0.000000169 -0.000002102 4 1 0.000000907 -0.000001025 0.000001039 5 6 -0.000003584 -0.000000137 0.000000874 6 1 0.000004291 -0.000000025 0.000000427 7 1 0.000001890 0.000000149 0.000000216 8 1 0.000001788 -0.000000489 0.000000508 9 6 -0.000001877 -0.000001686 -0.000000035 10 1 0.000000950 0.000000936 -0.000000905 11 1 0.000000803 -0.000000607 0.000001492 12 1 0.000001490 0.000001732 -0.000000894 13 6 0.000001430 -0.000007598 0.000012118 14 1 -0.000002079 0.000001751 -0.000004047 15 1 -0.000001906 0.000002338 -0.000003594 16 6 0.000000066 0.000005012 -0.000003396 17 7 -0.000000457 -0.000000542 0.000000402 18 7 -0.000002509 0.000001624 -0.000003989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012118 RMS 0.000002707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004576 RMS 0.000001602 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= -9.85D-09 DEPred=-1.48D-08 R= 6.66D-01 Trust test= 6.66D-01 RLast= 2.17D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00295 0.00531 0.04631 Eigenvalues --- 0.04893 0.05015 0.05051 0.05247 0.05459 Eigenvalues --- 0.05784 0.05790 0.05828 0.05842 0.05870 Eigenvalues --- 0.05922 0.05938 0.12621 0.14511 0.14993 Eigenvalues --- 0.15994 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16033 0.16142 0.16185 0.16441 0.17035 Eigenvalues --- 0.21710 0.25504 0.28571 0.28669 0.30678 Eigenvalues --- 0.32852 0.36706 0.37222 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37238 0.37263 Eigenvalues --- 0.37280 0.37635 1.36155 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.98089515D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.72844 0.17357 0.08283 0.01713 -0.00198 Iteration 1 RMS(Cart)= 0.00006705 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 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R2 2.05930 0.00000 -0.00001 0.00000 -0.00001 2.05930 R3 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R4 2.86087 0.00000 0.00001 0.00000 0.00001 2.86087 R5 2.05925 0.00000 -0.00001 0.00000 0.00000 2.05925 R6 2.06052 0.00000 -0.00001 0.00000 0.00000 2.06052 R7 2.06052 0.00000 -0.00001 0.00000 0.00000 2.06052 R8 2.85650 0.00000 0.00000 -0.00001 -0.00001 2.85650 R9 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R10 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R11 2.05930 0.00000 -0.00001 0.00000 -0.00001 2.05930 R12 2.86087 0.00000 0.00000 0.00000 0.00000 2.86087 R13 2.06646 0.00000 0.00001 0.00000 0.00001 2.06647 R14 2.06646 0.00000 0.00001 0.00000 0.00001 2.06647 R15 2.75879 0.00000 0.00000 0.00000 0.00000 2.75879 R16 2.88448 0.00000 -0.00003 0.00001 -0.00002 2.88446 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A2 1.92482 0.00000 -0.00001 0.00000 -0.00001 1.92481 A3 1.90289 0.00000 0.00001 -0.00001 0.00000 1.90289 A4 1.92159 0.00000 0.00000 -0.00001 -0.00001 1.92158 A5 1.88994 0.00000 0.00000 0.00001 0.00001 1.88995 A6 1.89985 0.00000 0.00000 0.00001 0.00001 1.89986 A7 1.91884 0.00000 0.00001 0.00001 0.00002 1.91886 A8 1.91884 0.00000 0.00001 0.00001 0.00002 1.91886 A9 1.89300 0.00000 -0.00001 -0.00001 -0.00003 1.89298 A10 1.92548 0.00000 0.00001 0.00001 0.00001 1.92549 A11 1.90361 0.00000 0.00000 -0.00001 -0.00001 1.90360 A12 1.90361 0.00000 0.00000 -0.00001 -0.00001 1.90360 A13 1.92482 0.00000 -0.00001 0.00000 -0.00001 1.92481 A14 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A15 1.90289 0.00000 0.00000 -0.00001 0.00000 1.90289 A16 1.92159 0.00000 0.00000 -0.00001 -0.00001 1.92158 A17 1.89985 0.00000 0.00000 0.00001 0.00001 1.89986 A18 1.88994 0.00000 0.00000 0.00001 0.00001 1.88995 A19 1.89779 0.00000 -0.00006 0.00001 -0.00005 1.89774 A20 1.92626 0.00000 0.00000 -0.00001 -0.00001 1.92625 A21 1.88098 0.00000 0.00002 0.00000 0.00002 1.88099 A22 1.92625 0.00000 0.00000 -0.00001 0.00000 1.92625 A23 1.88097 0.00000 0.00003 0.00000 0.00002 1.88099 A24 1.94991 0.00000 0.00001 0.00001 0.00002 1.94993 A25 1.91115 0.00000 -0.00001 0.00000 -0.00001 1.91115 A26 1.91367 0.00000 0.00000 0.00000 -0.00001 1.91367 A27 1.92163 0.00000 0.00001 0.00001 0.00001 1.92164 A28 1.91115 0.00000 0.00000 0.00000 0.00000 1.91115 A29 1.88434 0.00000 0.00001 -0.00001 0.00001 1.88435 A30 1.92164 0.00000 -0.00001 0.00000 0.00000 1.92164 A31 3.12405 0.00000 -0.00002 -0.00003 -0.00005 3.12399 A32 3.15148 0.00000 0.00001 0.00001 0.00002 3.15150 D1 3.13419 0.00000 0.00002 -0.00004 -0.00002 3.13417 D2 -1.05178 0.00000 0.00001 -0.00004 -0.00003 -1.05181 D3 1.06499 0.00000 0.00001 -0.00004 -0.00003 1.06496 D4 -1.05523 0.00000 0.00003 -0.00004 -0.00001 -1.05524 D5 1.04199 0.00000 0.00002 -0.00004 -0.00003 1.04196 D6 -3.12443 0.00000 0.00001 -0.00003 -0.00002 -3.12446 D7 1.03371 0.00000 0.00003 -0.00004 -0.00001 1.03370 D8 3.13093 0.00000 0.00002 -0.00004 -0.00003 3.13091 D9 -1.03549 0.00000 0.00001 -0.00003 -0.00002 -1.03551 D10 1.04936 0.00000 0.00001 0.00000 0.00002 1.04937 D11 -1.04940 0.00000 0.00002 0.00001 0.00003 -1.04937 D12 3.14156 0.00000 0.00003 0.00000 0.00003 -3.14159 D13 3.13896 0.00000 0.00001 0.00000 0.00001 3.13897 D14 1.04020 0.00000 0.00002 0.00001 0.00003 1.04023 D15 -1.05202 0.00000 0.00002 0.00001 0.00003 -1.05199 D16 -1.04024 0.00000 0.00002 0.00000 0.00002 -1.04023 D17 -3.13900 0.00000 0.00003 0.00001 0.00003 -3.13897 D18 1.05196 0.00000 0.00003 0.00000 0.00003 1.05200 D19 1.05174 0.00000 0.00003 0.00004 0.00006 1.05181 D20 -3.13423 0.00000 0.00002 0.00003 0.00005 -3.13418 D21 -1.06502 0.00000 0.00002 0.00003 0.00006 -1.06496 D22 -3.13096 0.00000 0.00002 0.00004 0.00006 -3.13091 D23 -1.03375 0.00000 0.00001 0.00003 0.00004 -1.03370 D24 1.03546 0.00000 0.00002 0.00003 0.00005 1.03551 D25 -1.04202 0.00000 0.00002 0.00004 0.00006 -1.04196 D26 1.05520 0.00000 0.00001 0.00003 0.00005 1.05524 D27 3.12441 0.00000 0.00002 0.00003 0.00005 3.12446 D28 3.10837 0.00000 -0.00012 -0.00001 -0.00013 3.10824 D29 1.02278 0.00000 -0.00013 0.00000 -0.00013 1.02265 D30 -1.06281 0.00000 -0.00012 0.00000 -0.00013 -1.06294 D31 1.06303 0.00000 -0.00008 -0.00001 -0.00009 1.06294 D32 -1.02256 0.00000 -0.00008 -0.00001 -0.00009 -1.02265 D33 -3.10815 0.00000 -0.00008 -0.00001 -0.00009 -3.10824 D34 -1.05588 0.00000 -0.00011 -0.00001 -0.00012 -1.05600 D35 -3.14147 0.00000 -0.00011 -0.00001 -0.00012 3.14159 D36 1.05612 0.00000 -0.00011 -0.00001 -0.00012 1.05600 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000269 0.000060 NO RMS Displacement 0.000067 0.000040 NO Predicted change in Energy=-1.129860D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.038656 -1.269847 0.021541 2 1 0 0.050875 -1.274778 0.038060 3 1 0 -1.431503 -1.759668 0.912196 4 1 0 -1.405410 -1.771438 -0.874559 5 6 0 -3.036783 0.182888 -0.019626 6 1 0 -3.408147 -0.329477 0.867520 7 1 0 -3.379822 1.217899 -0.022283 8 1 0 -3.379810 -0.332064 -0.917449 9 6 0 -1.038672 0.873258 1.259277 10 1 0 0.050858 0.861426 1.271810 11 1 0 -1.405438 1.900099 1.245910 12 1 0 -1.431521 0.346584 2.128646 13 6 0 -1.017909 0.883472 -1.232641 14 1 0 -1.418612 1.900821 -1.217055 15 1 0 -1.418601 0.361548 -2.106051 16 6 0 0.440811 0.912685 -1.283202 17 7 0 1.600191 0.924223 -1.303172 18 7 0 -1.525685 0.163562 0.013858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089667 0.000000 3 H 1.089733 1.787926 0.000000 4 H 1.090457 1.788941 1.786984 0.000000 5 C 2.470759 3.414931 2.686771 2.685457 0.000000 6 H 2.685976 3.680548 2.440197 3.020769 1.089706 7 H 3.416411 4.241080 3.679008 3.682500 1.090381 8 H 2.691123 3.683926 3.030108 2.443745 1.090381 9 C 2.474852 2.700471 2.684601 3.417919 2.470759 10 H 2.700470 2.466882 3.032632 3.695888 3.414931 11 H 3.417919 3.695889 3.675042 4.239878 2.685457 12 H 2.684601 3.032633 2.432293 3.675043 2.686771 13 C 2.492025 2.723054 3.428932 2.706830 2.457250 14 H 3.425146 3.717410 4.234744 3.688219 2.646433 15 H 2.707852 3.071504 3.689111 2.463001 2.646432 16 C 2.941874 2.585106 3.932785 3.283296 3.771324 17 N 3.678631 3.005809 4.615441 4.060041 4.868120 18 N 1.513909 2.134233 2.124781 2.132598 1.511592 6 7 8 9 10 6 H 0.000000 7 H 1.785196 0.000000 8 H 1.785196 1.789891 0.000000 9 C 2.685974 2.691125 3.416411 0.000000 10 H 3.680546 3.683927 4.241080 1.089667 0.000000 11 H 3.020766 2.443748 3.682502 1.090457 1.788942 12 H 2.440194 3.030110 3.679007 1.089733 1.787926 13 C 3.405167 2.674966 2.674968 2.492025 2.723054 14 H 3.643890 2.395873 2.986945 2.707851 3.071504 15 H 3.643891 2.986941 2.395875 3.425146 3.717410 16 C 4.580726 4.034886 4.034888 2.941874 2.585107 17 N 5.600636 5.150481 5.150481 3.678633 3.005813 18 N 2.124968 2.133250 2.133250 1.513909 2.134233 11 12 13 14 15 11 H 0.000000 12 H 1.786984 0.000000 13 C 2.706829 3.428932 0.000000 14 H 2.463000 3.689111 1.093529 0.000000 15 H 3.688219 4.234744 1.093529 1.777548 0.000000 16 C 3.283295 3.932785 1.459888 2.106714 2.106714 17 N 4.060044 4.615444 2.619366 3.174009 3.174007 18 N 2.132598 2.124781 1.526390 2.131825 2.131825 16 17 18 16 C 0.000000 17 N 1.159609 0.000000 18 N 2.471974 3.476244 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 6 0 0.585997 -0.886915 1.237422 2 1 0 -0.362352 -1.423563 1.233435 3 1 0 1.417653 -1.590771 1.216140 4 1 0 0.656383 -0.250276 2.119938 5 6 0 1.974812 0.739320 0.000004 6 1 0 2.791556 0.017941 -0.000001 7 1 0 2.026855 1.360046 -0.894938 8 1 0 2.026856 1.360036 0.894953 9 6 0 0.585999 -0.886905 -1.237429 10 1 0 -0.362350 -1.423554 -1.233447 11 1 0 0.656385 -0.250259 -2.119940 12 1 0 1.417656 -1.590761 -1.216152 13 6 0 -0.468378 1.001809 0.000003 14 1 0 -0.353918 1.628537 -0.888769 15 1 0 -0.353919 1.628531 0.888780 16 6 0 -1.776805 0.354282 -0.000001 17 7 0 -2.805551 -0.180860 0.000000 18 7 0 0.666900 -0.018491 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765762 1.7564334 1.7396882 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 315.9058279013 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: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\PJM_NCH33CN_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 -0.000017 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=0.53D-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 6 0.000000779 0.000000596 -0.000000006 2 1 0.000000366 0.000000084 -0.000000342 3 1 0.000000477 0.000000086 -0.000000173 4 1 0.000000113 -0.000000002 -0.000000033 5 6 -0.000001181 -0.000000230 0.000000422 6 1 0.000000432 -0.000000256 0.000000410 7 1 -0.000000166 -0.000000544 0.000000535 8 1 -0.000000165 -0.000000176 0.000000730 9 6 0.000000766 -0.000000316 -0.000000511 10 1 0.000000371 0.000000271 -0.000000251 11 1 0.000000112 0.000000043 -0.000000010 12 1 0.000000483 0.000000111 -0.000000172 13 6 -0.000000145 0.000000030 0.000000318 14 1 -0.000000857 0.000000066 -0.000000051 15 1 -0.000000729 0.000000008 -0.000000098 16 6 -0.000000764 -0.000000309 -0.000000108 17 7 -0.000000279 0.000000692 -0.000000933 18 7 0.000000389 -0.000000154 0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001181 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001151 RMS 0.000000208 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= -1.20D-09 DEPred=-1.13D-09 R= 1.06D+00 Trust test= 1.06D+00 RLast= 4.03D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00314 0.00529 0.04635 Eigenvalues --- 0.04840 0.05014 0.05061 0.05385 0.05615 Eigenvalues --- 0.05787 0.05803 0.05833 0.05844 0.05870 Eigenvalues --- 0.05920 0.05944 0.12416 0.14470 0.14992 Eigenvalues --- 0.15991 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16029 0.16142 0.16195 0.16262 0.16917 Eigenvalues --- 0.21715 0.25589 0.28648 0.28671 0.31618 Eigenvalues --- 0.32963 0.36616 0.37199 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37250 0.37255 Eigenvalues --- 0.37280 0.37644 1.35962 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-9.09123136D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.80083 0.14782 0.03346 0.01178 0.00611 Iteration 1 RMS(Cart)= 0.00000876 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 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R2 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R3 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R4 2.86087 0.00000 0.00000 0.00000 0.00000 2.86087 R5 2.05925 0.00000 0.00000 0.00000 0.00000 2.05924 R6 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R7 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R8 2.85650 0.00000 0.00000 0.00000 0.00000 2.85650 R9 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R10 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R11 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R12 2.86087 0.00000 0.00000 0.00000 0.00000 2.86087 R13 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R14 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R15 2.75879 0.00000 0.00000 0.00000 0.00000 2.75879 R16 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A2 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A3 1.90289 0.00000 0.00000 0.00000 0.00000 1.90289 A4 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A5 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A6 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A7 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A8 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A9 1.89298 0.00000 0.00000 0.00000 0.00000 1.89298 A10 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A11 1.90360 0.00000 0.00000 0.00000 0.00000 1.90360 A12 1.90360 0.00000 0.00000 0.00000 0.00000 1.90360 A13 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A14 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A15 1.90289 0.00000 0.00000 0.00000 0.00000 1.90289 A16 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A17 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A18 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A19 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A20 1.92625 0.00000 0.00000 0.00000 0.00000 1.92625 A21 1.88099 0.00000 0.00000 0.00000 0.00000 1.88100 A22 1.92625 0.00000 0.00000 0.00000 0.00000 1.92625 A23 1.88099 0.00000 0.00000 0.00000 0.00000 1.88100 A24 1.94993 0.00000 0.00000 0.00000 0.00000 1.94993 A25 1.91115 0.00000 0.00000 0.00000 0.00000 1.91115 A26 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A27 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A28 1.91115 0.00000 0.00000 0.00000 0.00000 1.91115 A29 1.88435 0.00000 0.00000 0.00000 0.00000 1.88435 A30 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A31 3.12399 0.00000 0.00001 0.00000 0.00001 3.12400 A32 3.15150 0.00000 0.00000 0.00000 0.00000 3.15150 D1 3.13417 0.00000 0.00001 0.00001 0.00002 3.13419 D2 -1.05181 0.00000 0.00001 0.00001 0.00002 -1.05179 D3 1.06496 0.00000 0.00001 0.00001 0.00002 1.06498 D4 -1.05524 0.00000 0.00001 0.00001 0.00002 -1.05522 D5 1.04196 0.00000 0.00001 0.00001 0.00002 1.04198 D6 -3.12446 0.00000 0.00001 0.00001 0.00002 -3.12444 D7 1.03370 0.00000 0.00001 0.00000 0.00002 1.03372 D8 3.13091 0.00000 0.00001 0.00001 0.00002 3.13093 D9 -1.03551 0.00000 0.00001 0.00000 0.00002 -1.03550 D10 1.04937 0.00000 0.00000 0.00000 0.00000 1.04937 D11 -1.04937 0.00000 0.00000 0.00000 0.00000 -1.04937 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D14 1.04023 0.00000 0.00000 0.00000 0.00000 1.04023 D15 -1.05199 0.00000 0.00000 0.00000 0.00000 -1.05199 D16 -1.04023 0.00000 0.00000 0.00000 0.00000 -1.04023 D17 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D18 1.05200 0.00000 0.00000 0.00000 0.00000 1.05199 D19 1.05181 0.00000 -0.00001 -0.00001 -0.00002 1.05179 D20 -3.13418 0.00000 -0.00001 -0.00001 -0.00002 -3.13419 D21 -1.06496 0.00000 -0.00001 -0.00001 -0.00001 -1.06498 D22 -3.13091 0.00000 -0.00001 -0.00001 -0.00002 -3.13092 D23 -1.03370 0.00000 -0.00001 0.00000 -0.00002 -1.03372 D24 1.03551 0.00000 -0.00001 0.00000 -0.00001 1.03550 D25 -1.04196 0.00000 -0.00001 -0.00001 -0.00002 -1.04198 D26 1.05524 0.00000 -0.00001 -0.00001 -0.00002 1.05523 D27 3.12446 0.00000 -0.00001 -0.00001 -0.00002 3.12444 D28 3.10824 0.00000 0.00000 0.00000 0.00000 3.10824 D29 1.02265 0.00000 0.00000 0.00000 0.00000 1.02265 D30 -1.06294 0.00000 0.00000 0.00000 0.00000 -1.06295 D31 1.06294 0.00000 0.00000 0.00000 0.00000 1.06294 D32 -1.02265 0.00000 0.00000 0.00000 0.00000 -1.02265 D33 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10825 D34 -1.05600 0.00000 0.00000 0.00000 0.00000 -1.05600 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 1.05600 0.00000 0.00000 0.00000 0.00000 1.05600 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000032 0.000060 YES RMS Displacement 0.000009 0.000040 YES Predicted change in Energy=-2.106245D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0905 -DE/DX = 0.0 ! ! R4 R(1,18) 1.5139 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0897 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0904 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0904 -DE/DX = 0.0 ! ! R8 R(5,18) 1.5116 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0897 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0897 -DE/DX = 0.0 ! ! R12 R(9,18) 1.5139 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0935 -DE/DX = 0.0 ! ! R15 R(13,16) 1.4599 -DE/DX = 0.0 ! ! R16 R(13,18) 1.5264 -DE/DX = 0.0 ! ! R17 R(16,17) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.2447 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.2835 -DE/DX = 0.0 ! ! A3 A(2,1,18) 109.0276 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0987 -DE/DX = 0.0 ! ! A5 A(3,1,18) 108.286 -DE/DX = 0.0 ! ! A6 A(4,1,18) 108.8537 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.9427 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.9427 -DE/DX = 0.0 ! ! A9 A(6,5,18) 108.4596 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.3227 -DE/DX = 0.0 ! ! A11 A(7,5,18) 109.0681 -DE/DX = 0.0 ! ! A12 A(8,5,18) 109.0681 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.2835 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.2447 -DE/DX = 0.0 ! ! A15 A(10,9,18) 109.0276 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0987 -DE/DX = 0.0 ! ! A17 A(11,9,18) 108.8537 -DE/DX = 0.0 ! ! A18 A(12,9,18) 108.286 -DE/DX = 0.0 ! ! A19 A(14,13,15) 108.7325 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.366 -DE/DX = 0.0 ! ! A21 A(14,13,18) 107.7731 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.366 -DE/DX = 0.0 ! ! A23 A(15,13,18) 107.7731 -DE/DX = 0.0 ! ! A24 A(16,13,18) 111.723 -DE/DX = 0.0 ! ! A25 A(1,18,5) 109.5006 -DE/DX = 0.0 ! ! A26 A(1,18,9) 109.6451 -DE/DX = 0.0 ! ! A27 A(1,18,13) 110.1018 -DE/DX = 0.0 ! ! A28 A(5,18,9) 109.5006 -DE/DX = 0.0 ! ! A29 A(5,18,13) 107.965 -DE/DX = 0.0 ! ! A30 A(9,18,13) 110.1018 -DE/DX = 0.0 ! ! A31 L(13,16,17,2,-1) 178.9917 -DE/DX = 0.0 ! ! A32 L(13,16,17,2,-2) 180.5675 -DE/DX = 0.0 ! ! D1 D(2,1,18,5) 179.575 -DE/DX = 0.0 ! ! D2 D(2,1,18,9) -60.2641 -DE/DX = 0.0 ! ! D3 D(2,1,18,13) 61.0177 -DE/DX = 0.0 ! ! D4 D(3,1,18,5) -60.461 -DE/DX = 0.0 ! ! D5 D(3,1,18,9) 59.7 -DE/DX = 0.0 ! ! D6 D(3,1,18,13) -179.0182 -DE/DX = 0.0 ! ! D7 D(4,1,18,5) 59.2267 -DE/DX = 0.0 ! ! D8 D(4,1,18,9) 179.3877 -DE/DX = 0.0 ! ! D9 D(4,1,18,13) -59.3305 -DE/DX = 0.0 ! ! D10 D(6,5,18,1) 60.1247 -DE/DX = 0.0 ! ! D11 D(6,5,18,9) -60.1245 -DE/DX = 0.0 ! ! D12 D(6,5,18,13) 180.0001 -DE/DX = 0.0 ! ! D13 D(7,5,18,1) 179.8499 -DE/DX = 0.0 ! ! D14 D(7,5,18,9) 59.6008 -DE/DX = 0.0 ! ! D15 D(7,5,18,13) -60.2746 -DE/DX = 0.0 ! ! D16 D(8,5,18,1) -59.6005 -DE/DX = 0.0 ! ! D17 D(8,5,18,9) -179.8497 -DE/DX = 0.0 ! ! D18 D(8,5,18,13) 60.2749 -DE/DX = 0.0 ! ! D19 D(10,9,18,1) 60.264 -DE/DX = 0.0 ! ! D20 D(10,9,18,5) -179.575 -DE/DX = 0.0 ! ! D21 D(10,9,18,13) -61.0178 -DE/DX = 0.0 ! ! D22 D(11,9,18,1) -179.3877 -DE/DX = 0.0 ! ! D23 D(11,9,18,5) -59.2268 -DE/DX = 0.0 ! ! D24 D(11,9,18,13) 59.3305 -DE/DX = 0.0 ! ! D25 D(12,9,18,1) -59.7 -DE/DX = 0.0 ! ! D26 D(12,9,18,5) 60.4609 -DE/DX = 0.0 ! ! D27 D(12,9,18,13) 179.0182 -DE/DX = 0.0 ! ! D28 D(14,13,18,1) 178.0893 -DE/DX = 0.0 ! ! D29 D(14,13,18,5) 58.5936 -DE/DX = 0.0 ! ! D30 D(14,13,18,9) -60.9021 -DE/DX = 0.0 ! ! D31 D(15,13,18,1) 60.9021 -DE/DX = 0.0 ! ! D32 D(15,13,18,5) -58.5936 -DE/DX = 0.0 ! ! D33 D(15,13,18,9) -178.0892 -DE/DX = 0.0 ! ! D34 D(16,13,18,1) -60.5043 -DE/DX = 0.0 ! ! D35 D(16,13,18,5) 180.0 -DE/DX = 0.0 ! ! D36 D(16,13,18,9) 60.5043 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.038656 -1.269847 0.021541 2 1 0 0.050875 -1.274778 0.038060 3 1 0 -1.431503 -1.759668 0.912196 4 1 0 -1.405410 -1.771438 -0.874559 5 6 0 -3.036783 0.182888 -0.019626 6 1 0 -3.408147 -0.329477 0.867520 7 1 0 -3.379822 1.217899 -0.022283 8 1 0 -3.379810 -0.332064 -0.917449 9 6 0 -1.038672 0.873258 1.259277 10 1 0 0.050858 0.861426 1.271810 11 1 0 -1.405438 1.900099 1.245910 12 1 0 -1.431521 0.346584 2.128646 13 6 0 -1.017909 0.883472 -1.232641 14 1 0 -1.418612 1.900821 -1.217055 15 1 0 -1.418601 0.361548 -2.106051 16 6 0 0.440811 0.912685 -1.283202 17 7 0 1.600191 0.924223 -1.303172 18 7 0 -1.525685 0.163562 0.013858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089667 0.000000 3 H 1.089733 1.787926 0.000000 4 H 1.090457 1.788941 1.786984 0.000000 5 C 2.470759 3.414931 2.686771 2.685457 0.000000 6 H 2.685976 3.680548 2.440197 3.020769 1.089706 7 H 3.416411 4.241080 3.679008 3.682500 1.090381 8 H 2.691123 3.683926 3.030108 2.443745 1.090381 9 C 2.474852 2.700471 2.684601 3.417919 2.470759 10 H 2.700470 2.466882 3.032632 3.695888 3.414931 11 H 3.417919 3.695889 3.675042 4.239878 2.685457 12 H 2.684601 3.032633 2.432293 3.675043 2.686771 13 C 2.492025 2.723054 3.428932 2.706830 2.457250 14 H 3.425146 3.717410 4.234744 3.688219 2.646433 15 H 2.707852 3.071504 3.689111 2.463001 2.646432 16 C 2.941874 2.585106 3.932785 3.283296 3.771324 17 N 3.678631 3.005809 4.615441 4.060041 4.868120 18 N 1.513909 2.134233 2.124781 2.132598 1.511592 6 7 8 9 10 6 H 0.000000 7 H 1.785196 0.000000 8 H 1.785196 1.789891 0.000000 9 C 2.685974 2.691125 3.416411 0.000000 10 H 3.680546 3.683927 4.241080 1.089667 0.000000 11 H 3.020766 2.443748 3.682502 1.090457 1.788942 12 H 2.440194 3.030110 3.679007 1.089733 1.787926 13 C 3.405167 2.674966 2.674968 2.492025 2.723054 14 H 3.643890 2.395873 2.986945 2.707851 3.071504 15 H 3.643891 2.986941 2.395875 3.425146 3.717410 16 C 4.580726 4.034886 4.034888 2.941874 2.585107 17 N 5.600636 5.150481 5.150481 3.678633 3.005813 18 N 2.124968 2.133250 2.133250 1.513909 2.134233 11 12 13 14 15 11 H 0.000000 12 H 1.786984 0.000000 13 C 2.706829 3.428932 0.000000 14 H 2.463000 3.689111 1.093529 0.000000 15 H 3.688219 4.234744 1.093529 1.777548 0.000000 16 C 3.283295 3.932785 1.459888 2.106714 2.106714 17 N 4.060044 4.615444 2.619366 3.174009 3.174007 18 N 2.132598 2.124781 1.526390 2.131825 2.131825 16 17 18 16 C 0.000000 17 N 1.159609 0.000000 18 N 2.471974 3.476244 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 6 0 0.585997 -0.886915 1.237422 2 1 0 -0.362352 -1.423563 1.233435 3 1 0 1.417653 -1.590771 1.216140 4 1 0 0.656383 -0.250276 2.119938 5 6 0 1.974812 0.739320 0.000004 6 1 0 2.791556 0.017941 -0.000001 7 1 0 2.026855 1.360046 -0.894938 8 1 0 2.026856 1.360036 0.894953 9 6 0 0.585999 -0.886905 -1.237429 10 1 0 -0.362350 -1.423554 -1.233447 11 1 0 0.656385 -0.250259 -2.119940 12 1 0 1.417656 -1.590761 -1.216152 13 6 0 -0.468378 1.001809 0.000003 14 1 0 -0.353918 1.628537 -0.888769 15 1 0 -0.353919 1.628531 0.888780 16 6 0 -1.776805 0.354282 -0.000001 17 7 0 -2.805551 -0.180860 0.000000 18 7 0 0.666900 -0.018491 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765762 1.7564334 1.7396882 ********************************************************************** 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 -0.03692 -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 0.29388 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 C 4.953241 0.387882 0.389953 0.388589 -0.043510 -0.003011 2 H 0.387882 0.469173 -0.020524 -0.021642 0.003515 -0.000007 3 H 0.389953 -0.020524 0.490776 -0.022774 -0.002941 0.002966 4 H 0.388589 -0.021642 -0.022774 0.497749 -0.002727 -0.000379 5 C -0.043510 0.003515 -0.002941 -0.002727 4.926306 0.391931 6 H -0.003011 -0.000007 0.002966 -0.000379 0.391931 0.488266 7 H 0.003738 -0.000174 0.000032 0.000011 0.389359 -0.022245 8 H -0.002932 0.000025 -0.000404 0.003107 0.389359 -0.022245 9 C -0.044244 -0.002683 -0.003286 0.003663 -0.043510 -0.003011 10 H -0.002683 0.002661 -0.000364 0.000029 0.003515 -0.000007 11 H 0.003663 0.000029 0.000030 -0.000188 -0.002727 -0.000379 12 H -0.003286 -0.000364 0.003275 0.000030 -0.002941 0.002966 13 C -0.042348 -0.006126 0.003877 -0.001305 -0.045880 0.003615 14 H 0.003578 0.000103 -0.000144 0.000016 -0.002246 -0.000018 15 H -0.002918 -0.000257 -0.000047 0.003119 -0.002246 -0.000018 16 C -0.005725 0.009685 0.000176 -0.001204 0.004182 -0.000216 17 N -0.001584 0.002227 0.000025 -0.000019 -0.000043 0.000000 18 N 0.229814 -0.027984 -0.028147 -0.029743 0.234965 -0.028042 7 8 9 10 11 12 1 C 0.003738 -0.002932 -0.044244 -0.002683 0.003663 -0.003286 2 H -0.000174 0.000025 -0.002683 0.002661 0.000029 -0.000364 3 H 0.000032 -0.000404 -0.003286 -0.000364 0.000030 0.003275 4 H 0.000011 0.003107 0.003663 0.000029 -0.000188 0.000030 5 C 0.389359 0.389359 -0.043510 0.003515 -0.002727 -0.002941 6 H -0.022245 -0.022245 -0.003011 -0.000007 -0.000379 0.002966 7 H 0.495960 -0.023096 -0.002932 0.000025 0.003107 -0.000404 8 H -0.023096 0.495960 0.003738 -0.000174 0.000011 0.000032 9 C -0.002932 0.003738 4.953241 0.387882 0.388589 0.389953 10 H 0.000025 -0.000174 0.387882 0.469173 -0.021642 -0.020524 11 H 0.003107 0.000011 0.388589 -0.021642 0.497749 -0.022774 12 H -0.000404 0.000032 0.389953 -0.020524 -0.022774 0.490776 13 C -0.003098 -0.003098 -0.042348 -0.006126 -0.001305 0.003877 14 H 0.003455 -0.000471 -0.002918 -0.000257 0.003119 -0.000047 15 H -0.000471 0.003455 0.003578 0.000103 0.000016 -0.000144 16 C 0.000126 0.000126 -0.005725 0.009685 -0.001204 0.000176 17 N 0.000001 0.000001 -0.001584 0.002227 -0.000019 0.000025 18 N -0.028731 -0.028731 0.229814 -0.027985 -0.029743 -0.028147 13 14 15 16 17 18 1 C -0.042348 0.003578 -0.002918 -0.005725 -0.001584 0.229814 2 H -0.006126 0.000103 -0.000257 0.009685 0.002227 -0.027984 3 H 0.003877 -0.000144 -0.000047 0.000176 0.000025 -0.028147 4 H -0.001305 0.000016 0.003119 -0.001204 -0.000019 -0.029743 5 C -0.045880 -0.002246 -0.002246 0.004182 -0.000043 0.234965 6 H 0.003615 -0.000018 -0.000018 -0.000216 0.000000 -0.028042 7 H -0.003098 0.003455 -0.000471 0.000126 0.000001 -0.028731 8 H -0.003098 -0.000471 0.003455 0.000126 0.000001 -0.028731 9 C -0.042348 -0.002918 0.003578 -0.005725 -0.001584 0.229814 10 H -0.006126 -0.000257 0.000103 0.009685 0.002227 -0.027985 11 H -0.001305 0.003119 0.000016 -0.001204 -0.000019 -0.029743 12 H 0.003877 -0.000047 -0.000144 0.000176 0.000025 -0.028147 13 C 5.056410 0.386243 0.386243 0.258835 -0.080165 0.221243 14 H 0.386243 0.471656 -0.020931 -0.029257 -0.000374 -0.031022 15 H 0.386243 -0.020931 0.471655 -0.029257 -0.000374 -0.031022 16 C 0.258835 -0.029257 -0.029257 4.680689 0.792322 -0.037547 17 N -0.080165 -0.000374 -0.000374 0.792322 6.682903 -0.001096 18 N 0.221243 -0.031022 -0.031022 -0.037547 -0.001096 6.853249 Mulliken charges: 1 1 C -0.208219 2 H 0.204460 3 H 0.187521 4 H 0.183668 5 C -0.194360 6 H 0.189832 7 H 0.185335 8 H 0.185335 9 C -0.208219 10 H 0.204460 11 H 0.183668 12 H 0.187521 13 C -0.088546 14 H 0.219514 15 H 0.219515 16 C 0.354132 17 N -0.394474 18 N -0.411144 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367430 5 C 0.366142 9 C 0.367430 13 C 0.350483 16 C 0.354132 17 N -0.394474 18 N -0.411144 Electronic spatial extent (au): = 802.2021 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= 47.0476 YYY= 1.2373 ZZZ= 0.0000 XYY= 5.5354 XXY= 5.1575 XXZ= 0.0000 XZZ= 5.7464 YZZ= -0.9983 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.2153 YYYY= -189.5971 ZZZZ= -178.0660 XXXY= -9.8147 XXXZ= 0.0000 YYYX= -3.1015 YYYZ= -0.0001 ZZZX= 0.0000 ZZZY= 0.0001 XXYY= -126.8888 XXZZ= -134.7301 YYZZ= -55.9446 XXYZ= 0.0001 YYXZ= 0.0000 ZZXY= -0.0608 N-N= 3.159058279013D+02 E-N=-1.330070628569D+03 KE= 3.033943376392D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RB3LYP|6-31G(d,p)|C5H11N2(1+)|PJM1 1|18-Nov-2014|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integr al=grid=ultrafine scf=conver=9||NCH33CH2CN+ opt||1,1|C,-1.0386556161,- 1.2698474981,0.021541433|H,0.050875111,-1.2747778609,0.0380600448|H,-1 .4315034557,-1.7596679677,0.9121959633|H,-1.4054102932,-1.7714376805,- 0.8745588594|C,-3.0367830166,0.1828883429,-0.0196261377|H,-3.408147008 6,-0.3294769907,0.8675203162|H,-3.3798221303,1.2178989908,-0.022283330 1|H,-3.3798101034,-0.3320643611,-0.9174490923|C,-1.038672331,0.8732582 453,1.2592767391|H,0.0508584328,0.861426194,1.2718102699|H,-1.40543829 86,1.900098766,1.2459100905|H,-1.4315205333,0.3465838148,2.1286462705| C,-1.0179086467,0.8834720897,-1.2326408239|H,-1.4186120073,1.900821086 4,-1.2170548982|H,-1.4186006202,0.3615477628,-2.1060514283|C,0.4408109 388,0.9126848838,-1.2832015822|N,1.6001908842,0.9242233391,-1.30317221 36|N,-1.5256853458,0.163561894,0.0138575688||Version=EM64W-G09RevD.01| State=1-A|HF=-306.3937638|RMSD=5.318e-010|RMSF=4.310e-007|Dipole=-2.15 03397,-0.3603174,0.6238555|Quadrupole=-3.2754558,1.4805713,1.7948845,- 0.7577489,1.3119746,-0.2723695|PG=C01 [X(C5H11N2)]||@ IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 0 hours 10 minutes 34.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 18 11:43:43 2014.