Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4120. 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 11-Feb-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\Ionic Liquid Part 2\RCN_OPT .chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.58558 -0.88688 -1.23748 H 0.65585 -0.25017 -2.11995 H 1.41708 -1.59093 -1.2165 H -0.36289 -1.42331 -1.23328 C 1.97509 0.73904 0. H 2.02688 1.35991 -0.89525 H 2.02688 1.35991 0.89525 H 2.79175 0.01758 0. C 0.58558 -0.88688 1.23748 H 0.65585 -0.25017 2.11995 H -0.36289 -1.42331 1.23328 H 1.41708 -1.59093 1.2165 C -0.46807 1.00183 0. H -0.35354 1.62818 0.88949 H -0.35354 1.62818 -0.88949 C -1.77656 0.35443 0. N 0.66706 -0.0186 0. N -2.80537 -0.18057 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 estimate D2E/DX2 ! ! R2 R(1,3) 1.0897 estimate D2E/DX2 ! ! R3 R(1,4) 1.0897 estimate D2E/DX2 ! ! R4 R(1,17) 1.5139 estimate D2E/DX2 ! ! R5 R(5,6) 1.0907 estimate D2E/DX2 ! ! R6 R(5,7) 1.0907 estimate D2E/DX2 ! ! R7 R(5,8) 1.0897 estimate D2E/DX2 ! ! R8 R(5,17) 1.5116 estimate D2E/DX2 ! ! R9 R(9,10) 1.0905 estimate D2E/DX2 ! ! R10 R(9,11) 1.0897 estimate D2E/DX2 ! ! R11 R(9,12) 1.0897 estimate D2E/DX2 ! ! R12 R(9,17) 1.5139 estimate D2E/DX2 ! ! R13 R(13,14) 1.0939 estimate D2E/DX2 ! ! R14 R(13,15) 1.0939 estimate D2E/DX2 ! ! R15 R(13,16) 1.4599 estimate D2E/DX2 ! ! R16 R(13,17) 1.5264 estimate D2E/DX2 ! ! R17 R(16,18) 1.1596 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.0994 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.2833 estimate D2E/DX2 ! ! A3 A(2,1,17) 108.8534 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.2447 estimate D2E/DX2 ! ! A5 A(3,1,17) 108.2851 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.0283 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.3298 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.9559 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.0503 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.9559 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.0503 estimate D2E/DX2 ! ! A12 A(8,5,17) 108.4611 estimate D2E/DX2 ! ! A13 A(10,9,11) 110.2833 estimate D2E/DX2 ! ! A14 A(10,9,12) 110.0994 estimate D2E/DX2 ! ! A15 A(10,9,17) 108.8534 estimate D2E/DX2 ! ! A16 A(11,9,12) 110.2447 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.0283 estimate D2E/DX2 ! ! A18 A(12,9,17) 108.2851 estimate D2E/DX2 ! ! A19 A(14,13,15) 108.8066 estimate D2E/DX2 ! ! A20 A(14,13,16) 110.3505 estimate D2E/DX2 ! ! A21 A(14,13,17) 107.7535 estimate D2E/DX2 ! ! A22 A(15,13,16) 110.3505 estimate D2E/DX2 ! ! A23 A(15,13,17) 107.7535 estimate D2E/DX2 ! ! A24 A(16,13,17) 111.7214 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.5141 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.6526 estimate D2E/DX2 ! ! A27 A(1,17,13) 110.0843 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.5141 estimate D2E/DX2 ! ! A29 A(5,17,13) 107.9657 estimate D2E/DX2 ! ! A30 A(9,17,13) 110.0843 estimate D2E/DX2 ! ! A31 L(13,16,18,4,-1) 178.9935 estimate D2E/DX2 ! ! A32 L(13,16,18,4,-2) 179.4332 estimate D2E/DX2 ! ! D1 D(2,1,17,5) -59.2277 estimate D2E/DX2 ! ! D2 D(2,1,17,9) -179.4183 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 59.328 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 60.4601 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -59.7304 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 179.0158 estimate D2E/DX2 ! ! D7 D(4,1,17,5) -179.576 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 60.2335 estimate D2E/DX2 ! ! D9 D(4,1,17,13) -61.0203 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.5942 estimate D2E/DX2 ! ! D11 D(6,5,17,9) 179.8692 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -60.2683 estimate D2E/DX2 ! ! D13 D(7,5,17,1) -179.8692 estimate D2E/DX2 ! ! D14 D(7,5,17,9) -59.5942 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 60.2683 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.1375 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 60.1375 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 180.0 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 179.4183 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 59.2277 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -59.328 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -60.2335 estimate D2E/DX2 ! ! D23 D(11,9,17,5) 179.576 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 61.0203 estimate D2E/DX2 ! ! D25 D(12,9,17,1) 59.7304 estimate D2E/DX2 ! ! D26 D(12,9,17,5) -60.4601 estimate D2E/DX2 ! ! D27 D(12,9,17,13) -179.0158 estimate D2E/DX2 ! ! D28 D(14,13,17,1) -178.1291 estimate D2E/DX2 ! ! D29 D(14,13,17,5) -58.6268 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 60.8755 estimate D2E/DX2 ! ! D31 D(15,13,17,1) -60.8755 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 58.6268 estimate D2E/DX2 ! ! D33 D(15,13,17,9) 178.1291 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 60.4977 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 180.0 estimate D2E/DX2 ! ! D36 D(16,13,17,9) -60.4977 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 0.585581 -0.886881 -1.237484 2 1 0 0.655854 -0.250169 -2.119953 3 1 0 1.417078 -1.590933 -1.216503 4 1 0 -0.362891 -1.423309 -1.233276 5 6 0 1.975088 0.739043 0.000000 6 1 0 2.026875 1.359913 -0.895245 7 1 0 2.026875 1.359913 0.895245 8 1 0 2.791750 0.017576 0.000000 9 6 0 0.585581 -0.886881 1.237484 10 1 0 0.655854 -0.250169 2.119953 11 1 0 -0.362891 -1.423309 1.233276 12 1 0 1.417078 -1.590933 1.216503 13 6 0 -0.468074 1.001830 0.000000 14 1 0 -0.353538 1.628177 0.889487 15 1 0 -0.353538 1.628177 -0.889487 16 6 0 -1.776562 0.354433 0.000000 17 7 0 0.667061 -0.018597 0.000000 18 7 0 -2.805375 -0.180573 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090456 0.000000 3 H 1.089732 1.786990 0.000000 4 H 1.089666 1.788937 1.787923 0.000000 5 C 2.470976 2.685725 2.687014 3.415096 0.000000 6 H 2.691197 2.443761 3.030272 3.683961 1.090699 7 H 3.416715 3.682863 3.679514 4.241215 1.090699 8 H 2.686371 3.021248 2.440677 3.680880 1.089703 9 C 2.474967 3.417999 2.684982 2.700371 2.470976 10 H 3.417999 4.239906 3.675466 3.695706 2.685725 11 H 2.700371 3.695706 3.032788 2.466551 3.415096 12 H 2.684982 3.675466 2.433007 3.032788 2.687014 13 C 2.491743 2.706458 3.428717 2.722743 2.457254 14 H 3.425123 3.688331 4.234731 3.717227 2.646553 15 H 2.707132 2.461930 3.688454 3.070805 2.646553 16 C 2.941419 3.282742 3.932387 2.584531 3.771313 17 N 1.513910 2.132593 2.124770 2.134241 1.511606 18 N 3.678154 4.059452 4.614987 3.005177 4.868112 6 7 8 9 10 6 H 0.000000 7 H 1.790490 0.000000 8 H 1.785599 1.785599 0.000000 9 C 3.416715 2.691197 2.686371 0.000000 10 H 3.682863 2.443761 3.021248 1.090456 0.000000 11 H 4.241215 3.683961 3.680880 1.089666 1.788937 12 H 3.679514 3.030272 2.440677 1.089732 1.786990 13 C 2.674782 2.674782 3.405174 2.491743 2.706458 14 H 2.987240 2.395489 3.643907 2.707132 2.461930 15 H 2.395489 2.987240 3.643907 3.425123 3.688331 16 C 4.034673 4.034673 4.580715 2.941419 3.282742 17 N 2.133271 2.133271 2.124997 1.513910 2.132593 18 N 5.150262 5.150262 5.600631 3.678154 4.059452 11 12 13 14 15 11 H 0.000000 12 H 1.787923 0.000000 13 C 2.722743 3.428717 0.000000 14 H 3.070805 3.688454 1.093900 0.000000 15 H 3.717227 4.234731 1.093900 1.778975 0.000000 16 C 2.584531 3.932387 1.459885 2.106801 2.106801 17 N 2.134241 2.124770 1.526370 2.131824 2.131824 18 N 3.005177 4.614987 2.619361 3.173999 3.173999 16 17 18 16 C 0.000000 17 N 2.471932 0.000000 18 N 1.159606 3.476212 0.000000 Stoichiometry C5H11N2(1+) Framework group CS[SG(C3HN2),X(C2H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021350 -0.293782 1.237484 2 1 0 -0.661117 0.235910 2.119953 3 1 0 -2.110869 -0.288809 1.216503 4 1 0 -0.648813 -1.317779 1.233276 5 6 0 -1.021350 1.844993 0.000000 6 1 0 -0.657357 2.350631 0.895245 7 1 0 -0.657357 2.350631 -0.895245 8 1 0 -2.110906 1.827089 0.000000 9 6 0 -1.021350 -0.293782 -1.237484 10 1 0 -0.661117 0.235910 -2.119953 11 1 0 -0.648813 -1.317779 -1.233276 12 1 0 -2.110869 -0.288809 -1.216503 13 6 0 1.006699 0.457509 0.000000 14 1 0 1.326548 1.008077 -0.889487 15 1 0 1.326548 1.008077 0.889487 16 6 0 1.580831 -0.884742 0.000000 17 7 0 -0.519191 0.419235 0.000000 18 7 0 2.015369 -1.959853 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4766223 1.7565424 1.7398993 Standard basis: 6-31G(d,p) (6D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 61 symmetry adapted cartesian basis functions of A" symmetry. There are 99 symmetry adapted basis functions of A' symmetry. There are 61 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 315.9076362603 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+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= 1.55D-03 NBF= 99 61 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 99 61 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. Initial guess 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 of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=124719753. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393761620 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.66833 -14.51515 -10.47145 -10.42993 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21469 -1.07877 -0.97234 Alpha occ. eigenvalues -- -0.94003 -0.93740 -0.83529 -0.74400 -0.72358 Alpha occ. eigenvalues -- -0.71783 -0.66910 -0.65224 -0.61723 -0.60853 Alpha occ. eigenvalues -- -0.60032 -0.59332 -0.59177 -0.59114 -0.52555 Alpha occ. eigenvalues -- -0.50892 -0.50048 Alpha virt. eigenvalues -- -0.18185 -0.14119 -0.12382 -0.08302 -0.07813 Alpha virt. eigenvalues -- -0.07108 -0.06113 -0.04153 -0.03691 -0.03558 Alpha virt. eigenvalues -- -0.02100 -0.02030 -0.01672 0.00408 0.01291 Alpha virt. eigenvalues -- 0.02380 0.03352 0.03894 0.17192 0.27894 Alpha virt. eigenvalues -- 0.27958 0.28845 0.29399 0.34992 0.36060 Alpha virt. eigenvalues -- 0.39352 0.41891 0.44257 0.47142 0.49050 Alpha virt. eigenvalues -- 0.52000 0.52640 0.54749 0.57854 0.58818 Alpha virt. eigenvalues -- 0.60929 0.61917 0.63640 0.64197 0.66887 Alpha virt. eigenvalues -- 0.68191 0.68245 0.69549 0.71473 0.72650 Alpha virt. eigenvalues -- 0.73277 0.74505 0.77625 0.77824 0.80155 Alpha virt. eigenvalues -- 0.81858 0.82399 0.99769 1.02744 1.09808 Alpha virt. eigenvalues -- 1.24650 1.25272 1.26099 1.26324 1.29063 Alpha virt. eigenvalues -- 1.30697 1.34486 1.37109 1.45175 1.52373 Alpha virt. eigenvalues -- 1.55026 1.60004 1.60938 1.61387 1.63377 Alpha virt. eigenvalues -- 1.65747 1.66705 1.68709 1.68958 1.76390 Alpha virt. eigenvalues -- 1.77197 1.81542 1.82008 1.82648 1.83826 Alpha virt. eigenvalues -- 1.85982 1.86792 1.89061 1.89094 1.90507 Alpha virt. eigenvalues -- 1.90877 1.92021 1.94604 1.97164 2.07520 Alpha virt. eigenvalues -- 2.10275 2.11230 2.16822 2.20416 2.21344 Alpha virt. eigenvalues -- 2.31424 2.38756 2.40791 2.43287 2.43650 Alpha virt. eigenvalues -- 2.45499 2.46535 2.47880 2.49428 2.53321 Alpha virt. eigenvalues -- 2.61609 2.65544 2.67047 2.67410 2.71141 Alpha virt. eigenvalues -- 2.71222 2.73145 2.76826 2.80001 2.94374 Alpha virt. eigenvalues -- 2.99784 3.03101 3.03349 3.14978 3.19398 Alpha virt. eigenvalues -- 3.20192 3.21924 3.22332 3.23271 3.29883 Alpha virt. eigenvalues -- 3.31054 3.90484 3.97325 4.09736 4.30688 Alpha virt. eigenvalues -- 4.32285 4.33548 4.54460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953276 0.388589 0.389947 0.387883 -0.043493 -0.002932 2 H 0.388589 0.497760 -0.022770 -0.021646 -0.002725 0.003107 3 H 0.389947 -0.022770 0.490774 -0.020522 -0.002937 -0.000404 4 H 0.387883 -0.021646 -0.020522 0.469158 0.003514 0.000025 5 C -0.043493 -0.002725 -0.002937 0.003514 4.926341 0.389316 6 H -0.002932 0.003107 -0.000404 0.000025 0.389316 0.496023 7 H 0.003737 0.000011 0.000032 -0.000174 0.389316 -0.023082 8 H -0.003007 -0.000378 0.002965 -0.000007 0.391918 -0.022235 9 C -0.044228 0.003662 -0.003282 -0.002685 -0.043493 0.003737 10 H 0.003662 -0.000188 0.000030 0.000029 -0.002725 0.000011 11 H -0.002685 0.000029 -0.000363 0.002661 0.003514 -0.000174 12 H -0.003282 0.000030 0.003272 -0.000363 -0.002937 0.000032 13 C -0.042379 -0.001308 0.003879 -0.006133 -0.045902 -0.003101 14 H 0.003580 0.000016 -0.000145 0.000103 -0.002250 -0.000470 15 H -0.002919 0.003126 -0.000047 -0.000257 -0.002250 0.003459 16 C -0.005735 -0.001206 0.000177 0.009693 0.004184 0.000126 17 N 0.229803 -0.029745 -0.028151 -0.027981 0.234918 -0.028743 18 N -0.001587 -0.000019 0.000025 0.002230 -0.000043 0.000001 7 8 9 10 11 12 1 C 0.003737 -0.003007 -0.044228 0.003662 -0.002685 -0.003282 2 H 0.000011 -0.000378 0.003662 -0.000188 0.000029 0.000030 3 H 0.000032 0.002965 -0.003282 0.000030 -0.000363 0.003272 4 H -0.000174 -0.000007 -0.002685 0.000029 0.002661 -0.000363 5 C 0.389316 0.391918 -0.043493 -0.002725 0.003514 -0.002937 6 H -0.023082 -0.022235 0.003737 0.000011 -0.000174 0.000032 7 H 0.496023 -0.022235 -0.002932 0.003107 0.000025 -0.000404 8 H -0.022235 0.488227 -0.003007 -0.000378 -0.000007 0.002965 9 C -0.002932 -0.003007 4.953276 0.388589 0.387883 0.389947 10 H 0.003107 -0.000378 0.388589 0.497760 -0.021646 -0.022770 11 H 0.000025 -0.000007 0.387883 -0.021646 0.469158 -0.020522 12 H -0.000404 0.002965 0.389947 -0.022770 -0.020522 0.490774 13 C -0.003101 0.003616 -0.042379 -0.001308 -0.006133 0.003879 14 H 0.003459 -0.000018 -0.002919 0.003126 -0.000257 -0.000047 15 H -0.000470 -0.000018 0.003580 0.000016 0.000103 -0.000145 16 C 0.000126 -0.000216 -0.005735 -0.001206 0.009693 0.000177 17 N -0.028743 -0.028040 0.229803 -0.029745 -0.027981 -0.028151 18 N 0.000001 0.000000 -0.001587 -0.000019 0.002230 0.000025 13 14 15 16 17 18 1 C -0.042379 0.003580 -0.002919 -0.005735 0.229803 -0.001587 2 H -0.001308 0.000016 0.003126 -0.001206 -0.029745 -0.000019 3 H 0.003879 -0.000145 -0.000047 0.000177 -0.028151 0.000025 4 H -0.006133 0.000103 -0.000257 0.009693 -0.027981 0.002230 5 C -0.045902 -0.002250 -0.002250 0.004184 0.234918 -0.000043 6 H -0.003101 -0.000470 0.003459 0.000126 -0.028743 0.000001 7 H -0.003101 0.003459 -0.000470 0.000126 -0.028743 0.000001 8 H 0.003616 -0.000018 -0.000018 -0.000216 -0.028040 0.000000 9 C -0.042379 -0.002919 0.003580 -0.005735 0.229803 -0.001587 10 H -0.001308 0.003126 0.000016 -0.001206 -0.029745 -0.000019 11 H -0.006133 -0.000257 0.000103 0.009693 -0.027981 0.002230 12 H 0.003879 -0.000047 -0.000145 0.000177 -0.028151 0.000025 13 C 5.056801 0.386231 0.386231 0.258711 0.221136 -0.080157 14 H 0.386231 0.471672 -0.020844 -0.029296 -0.031060 -0.000375 15 H 0.386231 -0.020844 0.471672 -0.029296 -0.031060 -0.000375 16 C 0.258711 -0.029296 -0.029296 4.680844 -0.037522 0.792303 17 N 0.221136 -0.031060 -0.031060 -0.037522 6.853487 -0.001097 18 N -0.080157 -0.000375 -0.000375 0.792303 -0.001097 6.682933 Mulliken charges: 1 1 C -0.208229 2 H 0.183656 3 H 0.187519 4 H 0.204472 5 C -0.194264 6 H 0.185304 7 H 0.185304 8 H 0.189857 9 C -0.208229 10 H 0.183656 11 H 0.204472 12 H 0.187519 13 C -0.088585 14 H 0.219492 15 H 0.219492 16 C 0.354179 17 N -0.411126 18 N -0.394488 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367417 5 C 0.366201 9 C 0.367417 13 C 0.350400 16 C 0.354179 17 N -0.411126 18 N -0.394488 Electronic spatial extent (au): = 802.1521 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6578 Y= 4.4541 Z= 0.0000 Tot= 5.7635 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0238 YY= -38.5558 ZZ= -34.6138 XY= 3.8588 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3740 YY= -2.1580 ZZ= 1.7840 XY= 3.8588 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.8583 YYY= 24.6270 ZZZ= 0.0000 XYY= -15.9712 XXY= 14.3750 XXZ= 0.0000 XZZ= -5.0118 YZZ= 2.9754 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.8522 YYYY= -380.3128 ZZZZ= -178.0902 XXXY= 120.5541 XXXZ= 0.0000 YYYX= 119.2827 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -152.1759 XXZZ= -101.4142 YYZZ= -89.2522 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 38.9219 N-N= 3.159076362603D+02 E-N=-1.330073354597D+03 KE= 3.033928030320D+02 Symmetry A' KE= 2.542683492188D+02 Symmetry A" KE= 4.912445381328D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000054832 -0.000018168 0.000018111 2 1 0.000004783 0.000002260 -0.000001647 3 1 -0.000000176 -0.000005330 -0.000007420 4 1 -0.000001122 0.000000982 0.000002032 5 6 -0.000051398 0.000211212 0.000000000 6 1 0.000023439 -0.000114219 0.000188032 7 1 0.000023439 -0.000114219 -0.000188032 8 1 0.000004671 0.000009046 0.000000000 9 6 0.000054832 -0.000018168 -0.000018111 10 1 0.000004783 0.000002260 0.000001647 11 1 -0.000001122 0.000000982 -0.000002032 12 1 -0.000000176 -0.000005330 0.000007420 13 6 0.000053111 0.000181111 0.000000000 14 1 -0.000027558 -0.000046089 -0.000271604 15 1 -0.000027558 -0.000046089 0.000271604 16 6 -0.000005786 -0.000004578 0.000000000 17 7 -0.000096577 -0.000032904 0.000000000 18 7 -0.000012415 -0.000002758 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271604 RMS 0.000080781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000250223 RMS 0.000056792 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04560 Eigenvalues --- 0.04741 0.04872 0.04872 0.04904 0.05525 Eigenvalues --- 0.05788 0.05814 0.05814 0.05870 0.05894 Eigenvalues --- 0.05894 0.06263 0.14256 0.14508 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 --- 0.22529 0.29761 0.30961 0.30961 0.31190 Eigenvalues --- 0.34366 0.34366 0.34732 0.34732 0.34760 Eigenvalues --- 0.34760 0.34844 0.34844 0.34847 0.34851 Eigenvalues --- 0.34851 0.36979 1.28052 RFO step: Lambda=-1.15254288D-06 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00049013 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 2.61D-06 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06066 0.00000 0.00000 0.00001 0.00001 2.06067 R2 2.05930 0.00000 0.00000 0.00001 0.00001 2.05930 R3 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R4 2.86087 0.00000 0.00000 0.00000 0.00000 2.86087 R5 2.06112 -0.00022 0.00000 -0.00063 -0.00063 2.06049 R6 2.06112 -0.00022 0.00000 -0.00063 -0.00063 2.06049 R7 2.05924 0.00000 0.00000 -0.00001 -0.00001 2.05923 R8 2.85652 0.00000 0.00000 -0.00001 -0.00001 2.85651 R9 2.06066 0.00000 0.00000 0.00001 0.00001 2.06067 R10 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R11 2.05930 0.00000 0.00000 0.00001 0.00001 2.05930 R12 2.86087 0.00000 0.00000 0.00000 0.00000 2.86087 R13 2.06717 -0.00025 0.00000 -0.00073 -0.00073 2.06644 R14 2.06717 -0.00025 0.00000 -0.00073 -0.00073 2.06644 R15 2.75878 0.00002 0.00000 0.00005 0.00005 2.75884 R16 2.88442 0.00007 0.00000 0.00023 0.00023 2.88465 R17 2.19134 0.00001 0.00000 0.00001 0.00001 2.19135 A1 1.92160 -0.00001 0.00000 -0.00003 -0.00003 1.92156 A2 1.92481 0.00000 0.00000 0.00001 0.00001 1.92482 A3 1.89985 0.00000 0.00000 -0.00003 -0.00003 1.89982 A4 1.92413 0.00000 0.00000 -0.00001 -0.00001 1.92412 A5 1.88993 0.00001 0.00000 0.00009 0.00009 1.89002 A6 1.90290 0.00000 0.00000 -0.00003 -0.00003 1.90287 A7 1.92562 -0.00004 0.00000 -0.00016 -0.00016 1.92546 A8 1.91909 -0.00002 0.00000 -0.00019 -0.00019 1.91890 A9 1.90329 0.00004 0.00000 0.00030 0.00030 1.90358 A10 1.91909 -0.00002 0.00000 -0.00019 -0.00019 1.91890 A11 1.90329 0.00004 0.00000 0.00030 0.00030 1.90358 A12 1.89300 0.00000 0.00000 -0.00005 -0.00005 1.89295 A13 1.92481 0.00000 0.00000 0.00001 0.00001 1.92482 A14 1.92160 -0.00001 0.00000 -0.00003 -0.00003 1.92156 A15 1.89985 0.00000 0.00000 -0.00003 -0.00003 1.89982 A16 1.92413 0.00000 0.00000 -0.00001 -0.00001 1.92412 A17 1.90290 0.00000 0.00000 -0.00003 -0.00003 1.90287 A18 1.88993 0.00001 0.00000 0.00009 0.00009 1.89002 A19 1.89903 -0.00013 0.00000 -0.00124 -0.00124 1.89779 A20 1.92598 -0.00001 0.00000 0.00013 0.00013 1.92611 A21 1.88065 0.00008 0.00000 0.00041 0.00041 1.88107 A22 1.92598 -0.00001 0.00000 0.00013 0.00013 1.92611 A23 1.88065 0.00008 0.00000 0.00041 0.00041 1.88107 A24 1.94991 -0.00001 0.00000 0.00012 0.00012 1.95002 A25 1.91138 -0.00001 0.00000 -0.00031 -0.00031 1.91107 A26 1.91380 -0.00001 0.00000 -0.00013 -0.00013 1.91367 A27 1.92133 0.00002 0.00000 0.00038 0.00038 1.92171 A28 1.91138 -0.00001 0.00000 -0.00031 -0.00031 1.91107 A29 1.88436 -0.00001 0.00000 -0.00001 -0.00001 1.88434 A30 1.92133 0.00002 0.00000 0.00038 0.00038 1.92171 A31 3.12403 0.00001 0.00000 0.00011 0.00011 3.12414 A32 3.13170 0.00000 0.00000 0.00006 0.00006 3.13176 D1 -1.03372 -0.00001 0.00000 0.00017 0.00017 -1.03355 D2 -3.13144 0.00002 0.00000 0.00082 0.00082 -3.13062 D3 1.03547 -0.00001 0.00000 0.00019 0.00019 1.03566 D4 1.05523 -0.00001 0.00000 0.00016 0.00016 1.05539 D5 -1.04249 0.00002 0.00000 0.00082 0.00082 -1.04168 D6 3.12442 -0.00001 0.00000 0.00019 0.00019 3.12460 D7 -3.13419 -0.00001 0.00000 0.00019 0.00019 -3.13400 D8 1.05127 0.00002 0.00000 0.00084 0.00084 1.05211 D9 -1.06500 -0.00001 0.00000 0.00021 0.00021 -1.06479 D10 1.04011 0.00001 0.00000 0.00019 0.00019 1.04030 D11 3.13931 -0.00002 0.00000 -0.00036 -0.00036 3.13895 D12 -1.05188 0.00000 0.00000 -0.00008 -0.00008 -1.05196 D13 -3.13931 0.00002 0.00000 0.00036 0.00036 -3.13895 D14 -1.04011 -0.00001 0.00000 -0.00019 -0.00019 -1.04030 D15 1.05188 0.00000 0.00000 0.00008 0.00008 1.05196 D16 -1.04960 0.00001 0.00000 0.00027 0.00027 -1.04933 D17 1.04960 -0.00001 0.00000 -0.00027 -0.00027 1.04933 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.13144 -0.00002 0.00000 -0.00082 -0.00082 3.13062 D20 1.03372 0.00001 0.00000 -0.00017 -0.00017 1.03355 D21 -1.03547 0.00001 0.00000 -0.00019 -0.00019 -1.03566 D22 -1.05127 -0.00002 0.00000 -0.00084 -0.00084 -1.05211 D23 3.13419 0.00001 0.00000 -0.00019 -0.00019 3.13400 D24 1.06500 0.00001 0.00000 -0.00021 -0.00021 1.06479 D25 1.04249 -0.00002 0.00000 -0.00082 -0.00082 1.04168 D26 -1.05523 0.00001 0.00000 -0.00016 -0.00016 -1.05539 D27 -3.12442 0.00001 0.00000 -0.00019 -0.00019 -3.12460 D28 -3.10894 0.00004 0.00000 0.00067 0.00067 -3.10827 D29 -1.02323 0.00003 0.00000 0.00051 0.00051 -1.02272 D30 1.06248 0.00003 0.00000 0.00035 0.00035 1.06282 D31 -1.06248 -0.00003 0.00000 -0.00035 -0.00035 -1.06282 D32 1.02323 -0.00003 0.00000 -0.00051 -0.00051 1.02272 D33 3.10894 -0.00004 0.00000 -0.00067 -0.00067 3.10827 D34 1.05588 0.00001 0.00000 0.00016 0.00016 1.05605 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -1.05588 -0.00001 0.00000 -0.00016 -0.00016 -1.05605 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.001338 0.001800 YES RMS Displacement 0.000490 0.001200 YES Predicted change in Energy=-5.762777D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0897 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5139 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0907 -DE/DX = -0.0002 ! ! R6 R(5,7) 1.0907 -DE/DX = -0.0002 ! ! R7 R(5,8) 1.0897 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5116 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0897 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0897 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5139 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0939 -DE/DX = -0.0003 ! ! R14 R(13,15) 1.0939 -DE/DX = -0.0003 ! ! R15 R(13,16) 1.4599 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5264 -DE/DX = 0.0001 ! ! R17 R(16,18) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0994 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.2833 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8534 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.2447 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.2851 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.0283 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.3298 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.9559 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.0503 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.9559 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.0503 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.4611 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.2833 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0994 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8534 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.2447 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.0283 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.2851 -DE/DX = 0.0 ! ! A19 A(14,13,15) 108.8066 -DE/DX = -0.0001 ! ! A20 A(14,13,16) 110.3505 -DE/DX = 0.0 ! ! A21 A(14,13,17) 107.7535 -DE/DX = 0.0001 ! ! A22 A(15,13,16) 110.3505 -DE/DX = 0.0 ! ! A23 A(15,13,17) 107.7535 -DE/DX = 0.0001 ! ! A24 A(16,13,17) 111.7214 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.5141 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.6526 -DE/DX = 0.0 ! ! A27 A(1,17,13) 110.0843 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.5141 -DE/DX = 0.0 ! ! A29 A(5,17,13) 107.9657 -DE/DX = 0.0 ! ! A30 A(9,17,13) 110.0843 -DE/DX = 0.0 ! ! A31 L(13,16,18,4,-1) 178.9935 -DE/DX = 0.0 ! ! A32 L(13,16,18,4,-2) 179.4332 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -59.2277 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -179.4183 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 59.328 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 60.4601 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -59.7304 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 179.0158 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -179.576 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 60.2335 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -61.0203 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.5942 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) 179.8692 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -60.2683 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) -179.8692 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -59.5942 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 60.2683 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.1375 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 60.1375 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 180.0 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 179.4183 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 59.2277 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -59.328 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -60.2335 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) 179.576 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 61.0203 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 59.7304 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -60.4601 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) -179.0158 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -178.1291 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -58.6268 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 60.8755 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -60.8755 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 58.6268 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 178.1291 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 60.4977 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 180.0 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) -60.4977 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585581 -0.886881 -1.237484 2 1 0 0.655854 -0.250169 -2.119953 3 1 0 1.417078 -1.590933 -1.216503 4 1 0 -0.362891 -1.423309 -1.233276 5 6 0 1.975088 0.739043 0.000000 6 1 0 2.026875 1.359913 -0.895245 7 1 0 2.026875 1.359913 0.895245 8 1 0 2.791750 0.017576 0.000000 9 6 0 0.585581 -0.886881 1.237484 10 1 0 0.655854 -0.250169 2.119953 11 1 0 -0.362891 -1.423309 1.233276 12 1 0 1.417078 -1.590933 1.216503 13 6 0 -0.468074 1.001830 0.000000 14 1 0 -0.353538 1.628177 0.889487 15 1 0 -0.353538 1.628177 -0.889487 16 6 0 -1.776562 0.354433 0.000000 17 7 0 0.667061 -0.018597 0.000000 18 7 0 -2.805375 -0.180573 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090456 0.000000 3 H 1.089732 1.786990 0.000000 4 H 1.089666 1.788937 1.787923 0.000000 5 C 2.470976 2.685725 2.687014 3.415096 0.000000 6 H 2.691197 2.443761 3.030272 3.683961 1.090699 7 H 3.416715 3.682863 3.679514 4.241215 1.090699 8 H 2.686371 3.021248 2.440677 3.680880 1.089703 9 C 2.474967 3.417999 2.684982 2.700371 2.470976 10 H 3.417999 4.239906 3.675466 3.695706 2.685725 11 H 2.700371 3.695706 3.032788 2.466551 3.415096 12 H 2.684982 3.675466 2.433007 3.032788 2.687014 13 C 2.491743 2.706458 3.428717 2.722743 2.457254 14 H 3.425123 3.688331 4.234731 3.717227 2.646553 15 H 2.707132 2.461930 3.688454 3.070805 2.646553 16 C 2.941419 3.282742 3.932387 2.584531 3.771313 17 N 1.513910 2.132593 2.124770 2.134241 1.511606 18 N 3.678154 4.059452 4.614987 3.005177 4.868112 6 7 8 9 10 6 H 0.000000 7 H 1.790490 0.000000 8 H 1.785599 1.785599 0.000000 9 C 3.416715 2.691197 2.686371 0.000000 10 H 3.682863 2.443761 3.021248 1.090456 0.000000 11 H 4.241215 3.683961 3.680880 1.089666 1.788937 12 H 3.679514 3.030272 2.440677 1.089732 1.786990 13 C 2.674782 2.674782 3.405174 2.491743 2.706458 14 H 2.987240 2.395489 3.643907 2.707132 2.461930 15 H 2.395489 2.987240 3.643907 3.425123 3.688331 16 C 4.034673 4.034673 4.580715 2.941419 3.282742 17 N 2.133271 2.133271 2.124997 1.513910 2.132593 18 N 5.150262 5.150262 5.600631 3.678154 4.059452 11 12 13 14 15 11 H 0.000000 12 H 1.787923 0.000000 13 C 2.722743 3.428717 0.000000 14 H 3.070805 3.688454 1.093900 0.000000 15 H 3.717227 4.234731 1.093900 1.778975 0.000000 16 C 2.584531 3.932387 1.459885 2.106801 2.106801 17 N 2.134241 2.124770 1.526370 2.131824 2.131824 18 N 3.005177 4.614987 2.619361 3.173999 3.173999 16 17 18 16 C 0.000000 17 N 2.471932 0.000000 18 N 1.159606 3.476212 0.000000 Stoichiometry C5H11N2(1+) Framework group CS[SG(C3HN2),X(C2H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021350 -0.293782 1.237484 2 1 0 -0.661117 0.235910 2.119953 3 1 0 -2.110869 -0.288809 1.216503 4 1 0 -0.648813 -1.317779 1.233276 5 6 0 -1.021350 1.844993 0.000000 6 1 0 -0.657357 2.350631 0.895245 7 1 0 -0.657357 2.350631 -0.895245 8 1 0 -2.110906 1.827089 0.000000 9 6 0 -1.021350 -0.293782 -1.237484 10 1 0 -0.661117 0.235910 -2.119953 11 1 0 -0.648813 -1.317779 -1.233276 12 1 0 -2.110869 -0.288809 -1.216503 13 6 0 1.006699 0.457509 0.000000 14 1 0 1.326548 1.008077 -0.889487 15 1 0 1.326548 1.008077 0.889487 16 6 0 1.580831 -0.884742 0.000000 17 7 0 -0.519191 0.419235 0.000000 18 7 0 2.015369 -1.959853 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4766223 1.7565424 1.7398993 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RB3LYP|6-31G(d,p)|C5H11N2(1+)|YZ13 712|11-Feb-2015|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine||Title Card Required||1,1|C,0.58558113,-0.88688149,-1.23 74836|H,0.65585432,-0.25016886,-2.11995281|H,1.41707823,-1.59093322,-1 .2165033|H,-0.36289089,-1.42330898,-1.2332755|C,1.97508776,0.73904301, 0.|H,2.02687535,1.3599125,-0.89524523|H,2.02687535,1.3599125,0.8952452 3|H,2.79175011,0.01757577,0.|C,0.58558113,-0.88688149,1.2374836|H,0.65 585432,-0.25016886,2.11995281|H,-0.36289089,-1.42330898,1.2332755|H,1. 41707823,-1.59093322,1.2165033|C,-0.46807379,1.00183003,0.|H,-0.353537 8,1.62817679,0.88948748|H,-0.3535378,1.62817679,-0.88948748|C,-1.77656 199,0.35443279,0.|N,0.66706146,-0.01859728,0.|N,-2.80537487,-0.1805726 2,0.||Version=EM64W-G09RevD.01|State=1-A'|HF=-306.3937616|RMSD=4.991e- 009|RMSF=8.078e-005|Dipole=2.2324912,0.397226,0.|Quadrupole=-3.350343, 2.0239991,1.3263439,-1.3768571,0.,0.|PG=CS [SG(C3H1N2),X(C2H10)]||@ THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 11 15:43:17 2015.