Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/514266/Gau-22344.inp" -scrdir="/scratch/webmo-13362/514266/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 22345. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 31-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------- C5H10N3(+1) protonated histamine 2 ---------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 N 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 N 2 B5 3 A4 4 D3 0 H 5 B6 6 A5 2 D4 0 H 4 B7 3 A6 2 D5 0 H 4 B8 3 A7 2 D6 0 H 3 B9 4 A8 5 D7 0 C 1 B10 2 A9 3 D8 0 N 11 B11 1 A10 2 D9 0 H 12 B12 11 A11 1 D10 0 H 12 B13 11 A12 1 D11 0 H 11 B14 1 A13 2 D12 0 H 11 B15 1 A14 2 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.49711 B2 1.33967 B3 1.38426 B4 1.39741 B5 1.26362 B6 1.10445 B7 1.11545 B8 1.11551 B9 1.10382 B10 1.53357 B11 1.44118 B12 1.02001 B13 1.02014 B14 1.11558 B15 1.11528 B16 1.11547 B17 1.11547 A1 127.76875 A2 112.90006 A3 96.68561 A4 106.40068 A5 122.59108 A6 111.75741 A7 112.18452 A8 122.47609 A9 111.29534 A10 110.45077 A11 111.21974 A12 111.3125 A13 110.50117 A14 110.67129 A15 108.99774 A16 109.21737 D1 179.0309 D2 0.77099 D3 -0.74729 D4 176.09707 D5 -116.13007 D6 117.69378 D7 -179.96656 D8 109.36588 D9 -178.5508 D10 -60.13411 D11 -177.35449 D12 -58.28072 D13 61.42557 D14 -128.65554 D15 -11.90836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4971 estimate D2E/DX2 ! ! R2 R(1,11) 1.5336 estimate D2E/DX2 ! ! R3 R(1,17) 1.1155 estimate D2E/DX2 ! ! R4 R(1,18) 1.1155 estimate D2E/DX2 ! ! R5 R(2,3) 1.3397 estimate D2E/DX2 ! ! R6 R(2,6) 1.2636 estimate D2E/DX2 ! ! R7 R(3,4) 1.3843 estimate D2E/DX2 ! ! R8 R(3,10) 1.1038 estimate D2E/DX2 ! ! R9 R(4,5) 1.3974 estimate D2E/DX2 ! ! R10 R(4,8) 1.1154 estimate D2E/DX2 ! ! R11 R(4,9) 1.1155 estimate D2E/DX2 ! ! R12 R(5,6) 1.2678 estimate D2E/DX2 ! ! R13 R(5,7) 1.1045 estimate D2E/DX2 ! ! R14 R(11,12) 1.4412 estimate D2E/DX2 ! ! R15 R(11,15) 1.1156 estimate D2E/DX2 ! ! R16 R(11,16) 1.1153 estimate D2E/DX2 ! ! R17 R(12,13) 1.02 estimate D2E/DX2 ! ! R18 R(12,14) 1.0201 estimate D2E/DX2 ! ! A1 A(2,1,11) 111.2953 estimate D2E/DX2 ! ! A2 A(2,1,17) 108.9977 estimate D2E/DX2 ! ! A3 A(2,1,18) 109.2174 estimate D2E/DX2 ! ! A4 A(11,1,17) 110.3858 estimate D2E/DX2 ! ! A5 A(11,1,18) 109.7061 estimate D2E/DX2 ! ! A6 A(17,1,18) 107.1383 estimate D2E/DX2 ! ! A7 A(1,2,3) 127.7688 estimate D2E/DX2 ! ! A8 A(1,2,6) 125.8302 estimate D2E/DX2 ! ! A9 A(3,2,6) 106.4007 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.9001 estimate D2E/DX2 ! ! A11 A(2,3,10) 124.6194 estimate D2E/DX2 ! ! A12 A(4,3,10) 122.4761 estimate D2E/DX2 ! ! A13 A(3,4,5) 96.6856 estimate D2E/DX2 ! ! A14 A(3,4,8) 111.7574 estimate D2E/DX2 ! ! A15 A(3,4,9) 112.1845 estimate D2E/DX2 ! ! A16 A(5,4,8) 111.9753 estimate D2E/DX2 ! ! A17 A(5,4,9) 111.8674 estimate D2E/DX2 ! ! A18 A(8,4,9) 111.5721 estimate D2E/DX2 ! ! A19 A(4,5,6) 113.9757 estimate D2E/DX2 ! ! A20 A(4,5,7) 123.2992 estimate D2E/DX2 ! ! A21 A(6,5,7) 122.5911 estimate D2E/DX2 ! ! A22 A(2,6,5) 110.0319 estimate D2E/DX2 ! ! A23 A(1,11,12) 110.4508 estimate D2E/DX2 ! ! A24 A(1,11,15) 110.5012 estimate D2E/DX2 ! ! A25 A(1,11,16) 110.6713 estimate D2E/DX2 ! ! A26 A(12,11,15) 108.6643 estimate D2E/DX2 ! ! A27 A(12,11,16) 108.3788 estimate D2E/DX2 ! ! A28 A(15,11,16) 108.0986 estimate D2E/DX2 ! ! A29 A(11,12,13) 111.2197 estimate D2E/DX2 ! ! A30 A(11,12,14) 111.3125 estimate D2E/DX2 ! ! A31 A(13,12,14) 105.4079 estimate D2E/DX2 ! ! D1 D(11,1,2,3) 109.3659 estimate D2E/DX2 ! ! D2 D(11,1,2,6) -70.8966 estimate D2E/DX2 ! ! D3 D(17,1,2,3) -128.6555 estimate D2E/DX2 ! ! D4 D(17,1,2,6) 51.082 estimate D2E/DX2 ! ! D5 D(18,1,2,3) -11.9084 estimate D2E/DX2 ! ! D6 D(18,1,2,6) 167.8292 estimate D2E/DX2 ! ! D7 D(2,1,11,12) -178.5508 estimate D2E/DX2 ! ! D8 D(2,1,11,15) -58.2807 estimate D2E/DX2 ! ! D9 D(2,1,11,16) 61.4256 estimate D2E/DX2 ! ! D10 D(17,1,11,12) 60.2789 estimate D2E/DX2 ! ! D11 D(17,1,11,15) -179.451 estimate D2E/DX2 ! ! D12 D(17,1,11,16) -59.7447 estimate D2E/DX2 ! ! D13 D(18,1,11,12) -57.5625 estimate D2E/DX2 ! ! D14 D(18,1,11,15) 62.7076 estimate D2E/DX2 ! ! D15 D(18,1,11,16) -177.5861 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 179.0309 estimate D2E/DX2 ! ! D17 D(1,2,3,10) -0.213 estimate D2E/DX2 ! ! D18 D(6,2,3,4) -0.7473 estimate D2E/DX2 ! ! D19 D(6,2,3,10) -179.9912 estimate D2E/DX2 ! ! D20 D(1,2,6,5) -179.4492 estimate D2E/DX2 ! ! D21 D(3,2,6,5) 0.3345 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.771 estimate D2E/DX2 ! ! D23 D(2,3,4,8) -116.1301 estimate D2E/DX2 ! ! D24 D(2,3,4,9) 117.6938 estimate D2E/DX2 ! ! D25 D(10,3,4,5) -179.9666 estimate D2E/DX2 ! ! D26 D(10,3,4,8) 63.1324 estimate D2E/DX2 ! ! D27 D(10,3,4,9) -63.0438 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -0.5721 estimate D2E/DX2 ! ! D29 D(3,4,5,7) -176.4564 estimate D2E/DX2 ! ! D30 D(8,4,5,6) 116.156 estimate D2E/DX2 ! ! D31 D(8,4,5,7) -59.7284 estimate D2E/DX2 ! ! D32 D(9,4,5,6) -117.7461 estimate D2E/DX2 ! ! D33 D(9,4,5,7) 66.3695 estimate D2E/DX2 ! ! D34 D(4,5,6,2) 0.1798 estimate D2E/DX2 ! ! D35 D(7,5,6,2) 176.0971 estimate D2E/DX2 ! ! D36 D(1,11,12,13) -60.1341 estimate D2E/DX2 ! ! D37 D(1,11,12,14) -177.3545 estimate D2E/DX2 ! ! D38 D(15,11,12,13) 178.5003 estimate D2E/DX2 ! ! D39 D(15,11,12,14) 61.28 estimate D2E/DX2 ! ! D40 D(16,11,12,13) 61.2583 estimate D2E/DX2 ! ! D41 D(16,11,12,14) -55.962 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 100 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.497108 3 6 0 1.058991 0.000000 2.317621 4 7 0 0.703895 0.021567 3.655386 5 6 0 -0.679297 0.014562 3.456687 6 7 0 -1.024477 0.004693 2.236812 7 1 0 -1.410704 0.083565 4.281370 8 1 0 1.048431 0.954977 4.159632 9 1 0 1.050333 -0.889504 4.197878 10 1 0 2.111070 -0.003377 1.983645 11 6 0 -0.473810 -1.348018 -0.556956 12 7 0 -0.434599 -1.339449 -1.997579 13 1 0 -1.038776 -0.611517 -2.379025 14 1 0 -0.788424 -2.215057 -2.383337 15 1 0 0.177873 -2.174420 -0.186986 16 1 0 -1.520081 -1.561215 -0.234921 17 1 0 -0.658811 0.823640 -0.363120 18 1 0 1.030642 0.217347 -0.367160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497108 0.000000 3 C 2.548103 1.339665 0.000000 4 N 3.722604 2.270264 1.384259 0.000000 5 C 3.522831 2.074032 2.078300 1.397409 0.000000 6 N 2.460265 1.263621 2.085040 2.236047 1.267810 7 H 4.508569 3.122368 3.156372 2.206180 1.104454 8 H 4.394739 3.016658 2.074873 1.115447 2.088912 9 H 4.417759 3.031266 2.080062 1.115512 2.087658 10 H 2.896804 2.166413 1.103821 2.185286 3.155364 11 C 1.533574 2.502165 3.525595 4.583293 4.243605 12 N 2.444038 3.767736 4.758769 5.924909 5.625144 13 H 2.666978 4.059238 5.180064 6.312829 5.880199 14 H 3.347893 4.537174 5.515290 6.610271 6.252119 15 H 2.189682 2.756068 3.431840 4.456779 4.336212 16 H 2.191626 2.783516 3.950250 4.752447 4.100971 17 H 1.115469 2.138425 3.288707 4.318411 3.904606 18 H 1.115468 2.141251 2.693713 4.040540 4.193664 6 7 8 9 10 6 N 0.000000 7 H 2.082212 0.000000 8 H 2.982821 2.611804 0.000000 9 H 2.991689 2.647742 1.844878 0.000000 10 H 3.145761 4.205946 2.604335 2.610212 0.000000 11 C 3.152491 5.131919 5.465090 5.014149 3.865788 12 N 4.481600 6.511755 6.736098 6.386796 4.910770 13 H 4.656809 6.706887 7.040197 6.906323 5.415188 14 H 5.131159 7.077373 7.498907 6.960640 5.689387 15 H 3.474043 5.252454 5.426240 4.651798 3.627991 16 H 2.967685 4.807717 5.678078 5.167971 4.531462 17 H 2.750278 4.762807 4.836032 5.163209 3.723372 18 H 3.324064 5.252322 4.586530 4.697347 2.596599 11 12 13 14 15 11 C 0.000000 12 N 1.441182 0.000000 13 H 2.044885 1.020008 0.000000 14 H 2.046071 1.020143 1.622971 0.000000 15 H 1.115576 2.085796 2.954308 2.399863 0.000000 16 H 1.115277 2.081926 2.393901 2.361890 1.805926 17 H 2.188126 2.720420 2.503582 3.651268 3.117600 18 H 2.179396 2.688646 3.002850 3.645623 2.545629 16 17 18 16 H 0.000000 17 H 2.538849 0.000000 18 H 3.112388 1.794954 0.000000 Stoichiometry C5H10N3(1+) Framework group C1[X(C5H10N3)] 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 1.096401 0.320291 -0.635757 2 6 0 -0.341078 0.087343 -0.288307 3 6 0 -1.267107 1.001896 0.029129 4 7 0 -2.510578 0.446098 0.276192 5 6 0 -2.137559 -0.884872 0.070947 6 7 0 -0.918787 -1.035613 -0.244036 7 1 0 -2.850995 -1.727162 0.108013 8 1 0 -3.270319 0.785939 -0.466456 9 1 0 -2.851576 0.625316 1.323078 10 1 0 -1.082894 2.088997 0.081060 11 6 0 2.026058 -0.173764 0.479364 12 7 0 3.402067 0.089713 0.141455 13 1 0 3.667316 -0.383766 -0.722188 14 1 0 4.034970 -0.272802 0.854693 15 1 0 1.789958 0.339896 1.441092 16 1 0 1.906060 -1.271673 0.634411 17 1 0 1.327536 -0.201685 -1.594083 18 1 0 1.260740 1.410191 -0.807158 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8998773 1.0321403 0.9658426 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.2611004209 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= 140 RedAO= T EigKep= 1.13D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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. 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) = -360.433746729 A.U. after 18 cycles NFock= 18 Conv=0.46D-08 -V/T= 2.0080 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.69749 -14.53503 -14.41676 -10.46881 -10.41598 Alpha occ. eigenvalues -- -10.41183 -10.34173 -10.33870 -1.29808 -1.15864 Alpha occ. eigenvalues -- -1.00043 -0.97066 -0.89467 -0.85630 -0.81286 Alpha occ. eigenvalues -- -0.80559 -0.77214 -0.72768 -0.67772 -0.62426 Alpha occ. eigenvalues -- -0.61453 -0.60638 -0.58883 -0.55712 -0.52910 Alpha occ. eigenvalues -- -0.50324 -0.48251 -0.47056 -0.43861 -0.33604 Alpha virt. eigenvalues -- -0.26937 -0.19647 -0.13364 -0.11399 -0.06071 Alpha virt. eigenvalues -- -0.03815 -0.02418 -0.00125 0.01006 0.01233 Alpha virt. eigenvalues -- 0.02873 0.04107 0.06033 0.06815 0.08846 Alpha virt. eigenvalues -- 0.11464 0.12952 0.14822 0.19759 0.29053 Alpha virt. eigenvalues -- 0.33133 0.33580 0.36007 0.38602 0.40623 Alpha virt. eigenvalues -- 0.41388 0.43020 0.44609 0.45254 0.47837 Alpha virt. eigenvalues -- 0.51003 0.51693 0.53725 0.54546 0.56033 Alpha virt. eigenvalues -- 0.56985 0.59775 0.61411 0.62991 0.64826 Alpha virt. eigenvalues -- 0.65264 0.66548 0.68236 0.68983 0.70066 Alpha virt. eigenvalues -- 0.73219 0.76292 0.77428 0.78778 0.81310 Alpha virt. eigenvalues -- 0.83338 0.85754 0.88934 0.91564 0.97621 Alpha virt. eigenvalues -- 1.01190 1.09261 1.12381 1.16023 1.21571 Alpha virt. eigenvalues -- 1.23056 1.26300 1.35103 1.36043 1.36676 Alpha virt. eigenvalues -- 1.43151 1.44816 1.53394 1.61514 1.65844 Alpha virt. eigenvalues -- 1.68966 1.70577 1.73061 1.76603 1.79565 Alpha virt. eigenvalues -- 1.81999 1.84853 1.89373 1.91665 1.95436 Alpha virt. eigenvalues -- 1.98818 2.02091 2.06275 2.08653 2.12139 Alpha virt. eigenvalues -- 2.14649 2.17293 2.19616 2.22235 2.23834 Alpha virt. eigenvalues -- 2.33841 2.37420 2.38837 2.44214 2.45933 Alpha virt. eigenvalues -- 2.47654 2.56718 2.61679 2.65574 2.72688 Alpha virt. eigenvalues -- 2.90536 3.03530 3.68857 3.70710 3.87823 Alpha virt. eigenvalues -- 3.95981 3.99323 4.09272 4.26135 4.39459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.225463 0.348833 -0.079861 0.004253 0.007494 -0.068699 2 C 0.348833 4.473607 0.611099 -0.036251 -0.068655 0.379313 3 C -0.079861 0.611099 5.333947 0.203527 -0.176035 -0.081805 4 N 0.004253 -0.036251 0.203527 6.957534 0.154856 -0.087092 5 C 0.007494 -0.068655 -0.176035 0.154856 4.944375 0.614467 6 N -0.068699 0.379313 -0.081805 -0.087092 0.614467 6.572245 7 H -0.000185 0.003912 0.005801 -0.054333 0.381158 -0.030896 8 H -0.000012 -0.001054 -0.019323 0.274391 -0.008343 0.000456 9 H 0.000023 -0.000187 -0.019911 0.274934 -0.009448 0.000586 10 H -0.001353 -0.012015 0.353759 -0.043580 0.006621 0.007230 11 C 0.333584 -0.026707 -0.001105 -0.000111 0.000330 -0.001401 12 N -0.051312 0.003194 -0.000011 0.000000 -0.000000 0.000019 13 H -0.006597 -0.000128 -0.000004 -0.000000 -0.000000 0.000004 14 H 0.005744 -0.000236 -0.000000 -0.000000 -0.000000 0.000000 15 H -0.031971 -0.003976 0.001780 -0.000028 -0.000062 -0.000540 16 H -0.054868 0.001891 0.000525 0.000014 0.000027 0.003651 17 H 0.359600 -0.026600 0.003047 -0.000123 0.000045 -0.002563 18 H 0.356191 -0.028498 -0.002763 0.000152 -0.000197 0.003926 7 8 9 10 11 12 1 C -0.000185 -0.000012 0.000023 -0.001353 0.333584 -0.051312 2 C 0.003912 -0.001054 -0.000187 -0.012015 -0.026707 0.003194 3 C 0.005801 -0.019323 -0.019911 0.353759 -0.001105 -0.000011 4 N -0.054333 0.274391 0.274934 -0.043580 -0.000111 0.000000 5 C 0.381158 -0.008343 -0.009448 0.006621 0.000330 -0.000000 6 N -0.030896 0.000456 0.000586 0.007230 -0.001401 0.000019 7 H 0.439873 0.000660 0.000324 -0.000042 0.000003 -0.000000 8 H 0.000660 0.294948 -0.011469 0.000114 -0.000005 0.000000 9 H 0.000324 -0.011469 0.296463 0.000007 0.000020 -0.000000 10 H -0.000042 0.000114 0.000007 0.456591 0.000096 -0.000001 11 C 0.000003 -0.000005 0.000020 0.000096 4.875167 0.319679 12 N -0.000000 0.000000 -0.000000 -0.000001 0.319679 6.900210 13 H 0.000000 0.000000 -0.000000 0.000000 -0.037311 0.316284 14 H 0.000000 -0.000000 0.000000 0.000000 -0.031054 0.318764 15 H -0.000000 0.000001 -0.000011 -0.000050 0.374331 -0.041403 16 H 0.000003 -0.000000 -0.000001 -0.000000 0.381879 -0.054987 17 H -0.000000 0.000017 -0.000004 -0.000099 -0.029709 -0.002730 18 H 0.000003 -0.000007 -0.000008 0.002586 -0.028474 0.005922 13 14 15 16 17 18 1 C -0.006597 0.005744 -0.031971 -0.054868 0.359600 0.356191 2 C -0.000128 -0.000236 -0.003976 0.001891 -0.026600 -0.028498 3 C -0.000004 -0.000000 0.001780 0.000525 0.003047 -0.002763 4 N -0.000000 -0.000000 -0.000028 0.000014 -0.000123 0.000152 5 C -0.000000 -0.000000 -0.000062 0.000027 0.000045 -0.000197 6 N 0.000004 0.000000 -0.000540 0.003651 -0.002563 0.003926 7 H 0.000000 0.000000 -0.000000 0.000003 -0.000000 0.000003 8 H 0.000000 -0.000000 0.000001 -0.000000 0.000017 -0.000007 9 H -0.000000 0.000000 -0.000011 -0.000001 -0.000004 -0.000008 10 H 0.000000 0.000000 -0.000050 -0.000000 -0.000099 0.002586 11 C -0.037311 -0.031054 0.374331 0.381879 -0.029709 -0.028474 12 N 0.316284 0.318764 -0.041403 -0.054987 -0.002730 0.005922 13 H 0.443794 -0.031460 0.006249 -0.004399 0.004923 -0.000646 14 H -0.031460 0.421779 -0.003143 -0.003117 -0.000025 -0.000080 15 H 0.006249 -0.003143 0.590762 -0.044934 0.004901 -0.006101 16 H -0.004399 -0.003117 -0.044934 0.626523 -0.005960 0.005571 17 H 0.004923 -0.000025 0.004901 -0.005960 0.531377 -0.030308 18 H -0.000646 -0.000080 -0.006101 0.005571 -0.030308 0.530545 Mulliken charges: 1 1 C -0.346330 2 C 0.382458 3 C -0.132664 4 N -0.648144 5 C 0.153366 6 N -0.308902 7 H 0.253721 8 H 0.469625 9 H 0.468681 10 H 0.230137 11 C -0.129211 12 N -0.713629 13 H 0.309291 14 H 0.322827 15 H 0.154195 16 H 0.148184 17 H 0.194210 18 H 0.192185 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040065 2 C 0.382458 3 C 0.097473 4 N 0.290162 5 C 0.407088 6 N -0.308902 11 C 0.173168 12 N -0.081512 Electronic spatial extent (au): = 1195.2704 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.5409 Y= 1.2681 Z= 1.1893 Tot= 9.6980 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.5461 YY= -43.6039 ZZ= -41.2847 XY= -9.9454 XZ= -3.5573 YZ= 0.2826 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 24.5988 YY= -13.4590 ZZ= -11.1398 XY= -9.9454 XZ= -3.5573 YZ= 0.2826 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -84.8022 YYY= 6.3519 ZZZ= 5.0069 XYY= -16.0889 XXY= -12.3410 XXZ= 12.6351 XZZ= -3.9559 YZZ= 1.5932 YYZ= 1.4623 XYZ= -1.0921 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -761.0917 YYYY= -174.4073 ZZZZ= -93.4145 XXXY= -128.6154 XXXZ= -2.2627 YYYX= -5.0003 YYYZ= -1.3356 ZZZX= -14.7281 ZZZY= 5.7180 XXYY= -208.5833 XXZZ= -165.2534 YYZZ= -49.8154 XXYZ= 2.0586 YYXZ= -4.1455 ZZXY= -11.8059 N-N= 3.752611004209D+02 E-N=-1.576369652975D+03 KE= 3.575638966317D+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 0.009587134 0.008130022 -0.002893733 2 6 0.118477333 0.002638213 -0.078822547 3 6 0.111330769 -0.000485239 -0.085170905 4 7 0.047705230 -0.000081878 0.060343971 5 6 -0.112285778 0.004900703 0.044394055 6 7 -0.143308668 0.000240271 0.082000182 7 1 0.014306447 -0.002948320 -0.005250144 8 1 -0.012714804 -0.043736199 -0.015156161 9 1 -0.012409164 0.043009316 -0.017073078 10 1 -0.010335832 0.000015406 0.013020854 11 6 -0.017493488 -0.015316770 0.001188217 12 7 0.008613078 0.003365937 -0.018190622 13 1 0.000306211 -0.000123755 0.001817242 14 1 0.002917226 0.000496135 0.002797741 15 1 -0.006370737 0.009558332 -0.002570666 16 1 0.008978280 0.002230332 0.012157574 17 1 0.005020918 -0.008630658 0.004522573 18 1 -0.012324155 -0.003261849 0.002885448 ------------------------------------------------------------------- Cartesian Forces: Max 0.143308668 RMS 0.041857757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.179714516 RMS 0.025474977 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00322 0.00804 0.01147 0.01784 0.02061 Eigenvalues --- 0.02155 0.02324 0.03095 0.04263 0.04406 Eigenvalues --- 0.04477 0.05417 0.05434 0.06850 0.08084 Eigenvalues --- 0.08263 0.09176 0.09259 0.09295 0.12660 Eigenvalues --- 0.12721 0.15966 0.15998 0.16000 0.16000 Eigenvalues --- 0.21929 0.21947 0.22168 0.24053 0.25000 Eigenvalues --- 0.29096 0.32017 0.32023 0.32028 0.32028 Eigenvalues --- 0.32030 0.32048 0.32683 0.33194 0.33263 Eigenvalues --- 0.39424 0.42803 0.44315 0.44337 0.45442 Eigenvalues --- 0.54158 0.71972 0.74967 RFO step: Lambda=-9.79986887D-02 EMin= 3.21830451D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03723608 RMS(Int)= 0.00080374 Iteration 2 RMS(Cart)= 0.00134187 RMS(Int)= 0.00016095 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00016095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82912 -0.00171 0.00000 -0.00281 -0.00281 2.82632 R2 2.89803 0.00178 0.00000 0.00318 0.00318 2.90121 R3 2.10793 -0.01081 0.00000 -0.01798 -0.01798 2.08995 R4 2.10793 -0.01297 0.00000 -0.02158 -0.02158 2.08635 R5 2.53160 0.01991 0.00000 0.02403 0.02405 2.55565 R6 2.38790 0.17971 0.00000 0.14796 0.14795 2.53585 R7 2.61587 0.07121 0.00000 0.07877 0.07879 2.69466 R8 2.08592 -0.01379 0.00000 -0.02228 -0.02228 2.06364 R9 2.64072 0.08148 0.00000 0.09353 0.09351 2.73423 R10 2.10789 -0.04738 0.00000 -0.07880 -0.07880 2.02909 R11 2.10801 -0.04728 0.00000 -0.07866 -0.07866 2.02935 R12 2.39581 0.00700 0.00000 0.00695 0.00693 2.40274 R13 2.08712 -0.01358 0.00000 -0.02197 -0.02197 2.06514 R14 2.72344 0.01391 0.00000 0.01967 0.01967 2.74311 R15 2.10813 -0.01165 0.00000 -0.01939 -0.01939 2.08874 R16 2.10757 -0.00534 0.00000 -0.00888 -0.00888 2.09869 R17 1.92754 -0.00095 0.00000 -0.00122 -0.00122 1.92632 R18 1.92779 -0.00250 0.00000 -0.00321 -0.00321 1.92458 A1 1.94247 0.00399 0.00000 0.00874 0.00874 1.95121 A2 1.90237 -0.00222 0.00000 -0.00664 -0.00662 1.89575 A3 1.90620 0.00043 0.00000 0.00413 0.00413 1.91033 A4 1.92660 -0.00159 0.00000 -0.00519 -0.00519 1.92141 A5 1.91473 -0.00184 0.00000 -0.00378 -0.00382 1.91092 A6 1.86992 0.00113 0.00000 0.00257 0.00256 1.87248 A7 2.22999 -0.00507 0.00000 -0.01943 -0.01947 2.21052 A8 2.19615 -0.01164 0.00000 -0.03256 -0.03260 2.16355 A9 1.85704 0.01671 0.00000 0.05200 0.05207 1.90911 A10 1.97048 -0.03798 0.00000 -0.08945 -0.08935 1.88113 A11 2.17502 0.02866 0.00000 0.07084 0.07079 2.24580 A12 2.13761 0.00932 0.00000 0.01865 0.01860 2.15621 A13 1.68748 0.05355 0.00000 0.09415 0.09390 1.78139 A14 1.95053 -0.01110 0.00000 -0.01027 -0.01050 1.94003 A15 1.95799 -0.01190 0.00000 -0.01272 -0.01301 1.94498 A16 1.95434 -0.01349 0.00000 -0.01983 -0.02059 1.93375 A17 1.95245 -0.01331 0.00000 -0.01810 -0.01871 1.93375 A18 1.94730 0.00109 0.00000 -0.02057 -0.02136 1.92594 A19 1.98925 -0.02333 0.00000 -0.06150 -0.06147 1.92778 A20 2.15198 0.00420 0.00000 0.01069 0.01068 2.16266 A21 2.13962 0.01916 0.00000 0.05110 0.05109 2.19071 A22 1.92042 -0.00895 0.00000 0.00484 0.00489 1.92530 A23 1.92773 -0.00729 0.00000 -0.01477 -0.01476 1.91297 A24 1.92861 0.00034 0.00000 -0.00711 -0.00725 1.92136 A25 1.93158 -0.00478 0.00000 -0.01574 -0.01569 1.91589 A26 1.89655 0.00069 0.00000 -0.00140 -0.00161 1.89494 A27 1.89157 0.01349 0.00000 0.04724 0.04724 1.93880 A28 1.88668 -0.00199 0.00000 -0.00679 -0.00712 1.87956 A29 1.94115 -0.00177 0.00000 -0.00458 -0.00459 1.93656 A30 1.94277 -0.00249 0.00000 -0.00650 -0.00651 1.93626 A31 1.83972 0.00245 0.00000 0.00702 0.00701 1.84672 D1 1.90879 0.00049 0.00000 0.00285 0.00288 1.91168 D2 -1.23738 0.00081 0.00000 0.00528 0.00528 -1.23209 D3 -2.24546 -0.00041 0.00000 -0.00246 -0.00245 -2.24792 D4 0.89155 -0.00010 0.00000 -0.00004 -0.00005 0.89150 D5 -0.20784 -0.00006 0.00000 -0.00080 -0.00081 -0.20865 D6 2.92917 0.00025 0.00000 0.00162 0.00159 2.93076 D7 -3.11630 0.00313 0.00000 0.01326 0.01322 -3.10308 D8 -1.01719 -0.00053 0.00000 -0.00273 -0.00274 -1.01993 D9 1.07208 -0.00588 0.00000 -0.02598 -0.02593 1.04615 D10 1.05207 0.00435 0.00000 0.01933 0.01930 1.07137 D11 -3.13201 0.00069 0.00000 0.00335 0.00334 -3.12867 D12 -1.04274 -0.00466 0.00000 -0.01990 -0.01985 -1.06259 D13 -1.00466 0.00504 0.00000 0.02161 0.02157 -0.98309 D14 1.09445 0.00138 0.00000 0.00563 0.00561 1.10006 D15 -3.09946 -0.00397 0.00000 -0.01762 -0.01758 -3.11705 D16 3.12468 0.00109 0.00000 0.00561 0.00557 3.13025 D17 -0.00372 0.00062 0.00000 0.00255 0.00249 -0.00123 D18 -0.01304 0.00088 0.00000 0.00372 0.00362 -0.00943 D19 -3.14144 0.00040 0.00000 0.00065 0.00053 -3.14091 D20 -3.13198 -0.00056 0.00000 -0.00372 -0.00386 -3.13584 D21 0.00584 -0.00033 0.00000 -0.00184 -0.00193 0.00391 D22 0.01346 -0.00042 0.00000 -0.00292 -0.00290 0.01055 D23 -2.02685 -0.00866 0.00000 -0.02488 -0.02497 -2.05182 D24 2.05414 0.00816 0.00000 0.02095 0.02102 2.07516 D25 -3.14101 0.00022 0.00000 0.00054 0.00050 -3.14051 D26 1.10187 -0.00801 0.00000 -0.02141 -0.02157 1.08030 D27 -1.10032 0.00880 0.00000 0.02441 0.02442 -1.07590 D28 -0.00998 0.00012 0.00000 0.00136 0.00141 -0.00857 D29 -3.07975 -0.00109 0.00000 -0.00505 -0.00499 -3.08474 D30 2.02730 0.01042 0.00000 0.03122 0.03097 2.05828 D31 -1.04246 0.00922 0.00000 0.02482 0.02456 -1.01789 D32 -2.05506 -0.00933 0.00000 -0.02630 -0.02610 -2.08116 D33 1.15837 -0.01053 0.00000 -0.03271 -0.03251 1.12586 D34 0.00314 0.00009 0.00000 0.00018 0.00015 0.00328 D35 3.07347 0.00061 0.00000 0.00470 0.00469 3.07817 D36 -1.04954 -0.00117 0.00000 -0.01053 -0.01047 -1.06001 D37 -3.09542 -0.00152 0.00000 -0.01222 -0.01217 -3.10759 D38 3.11542 0.00250 0.00000 0.00836 0.00843 3.12385 D39 1.06954 0.00216 0.00000 0.00667 0.00674 1.07627 D40 1.06916 -0.00294 0.00000 -0.00882 -0.00894 1.06022 D41 -0.97672 -0.00329 0.00000 -0.01051 -0.01064 -0.98736 Item Value Threshold Converged? Maximum Force 0.179715 0.000450 NO RMS Force 0.025475 0.000300 NO Maximum Displacement 0.140602 0.001800 NO RMS Displacement 0.037373 0.001200 NO Predicted change in Energy=-4.929076D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008877 -0.010302 -0.002788 2 6 0 0.034665 -0.001771 1.492587 3 6 0 1.133394 0.001587 2.281095 4 7 0 0.695547 0.025211 3.637955 5 6 0 -0.743895 0.019120 3.491422 6 7 0 -1.065229 0.006206 2.261289 7 1 0 -1.442327 0.084234 4.329409 8 1 0 1.024291 0.917998 4.135745 9 1 0 1.028013 -0.844586 4.172891 10 1 0 2.184890 -0.002253 1.986354 11 6 0 -0.478860 -1.356462 -0.556836 12 7 0 -0.435780 -1.330463 -2.007553 13 1 0 -1.041288 -0.598479 -2.377226 14 1 0 -0.785923 -2.203585 -2.397792 15 1 0 0.174801 -2.173152 -0.199811 16 1 0 -1.507047 -1.562849 -0.191288 17 1 0 -0.652926 0.805274 -0.349180 18 1 0 1.021051 0.202066 -0.389220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495622 0.000000 3 C 2.545742 1.352391 0.000000 4 N 3.705103 2.245016 1.425952 0.000000 5 C 3.574498 2.145211 2.233699 1.446894 0.000000 6 N 2.505997 1.341914 2.198717 2.235152 1.271475 7 H 4.569777 3.199447 3.291924 2.247687 1.092827 8 H 4.361222 2.968437 2.071579 1.073749 2.085573 9 H 4.378466 2.980118 2.075091 1.073888 2.085676 10 H 2.948183 2.206190 1.092030 2.224114 3.292942 11 C 1.535254 2.509787 3.535182 4.569959 4.283791 12 N 2.441235 3.773291 4.757012 5.915193 5.670541 13 H 2.662096 4.060689 5.175836 6.291899 5.908545 14 H 3.343388 4.544932 5.517114 6.602465 6.294842 15 H 2.178134 2.756582 3.435591 4.453361 4.390360 16 H 2.178064 2.765733 3.941074 4.694301 4.080120 17 H 1.105954 2.125138 3.279512 4.280669 3.921292 18 H 1.104050 2.134410 2.680185 4.044177 4.267069 6 7 8 9 10 6 N 0.000000 7 H 2.103666 0.000000 8 H 2.951448 2.610914 0.000000 9 H 2.959684 2.643820 1.762979 0.000000 10 H 3.261738 4.319038 2.610313 2.613203 0.000000 11 C 3.184733 5.184522 5.427057 4.990291 3.923934 12 N 4.517289 6.570509 6.702797 6.369980 4.958159 13 H 4.677824 6.753213 6.998936 6.873617 5.459353 14 H 5.164129 7.135841 7.463797 6.950620 5.735184 15 H 3.513444 5.312695 5.392021 4.649041 3.678665 16 H 2.944872 4.811837 5.593343 5.097890 4.561576 17 H 2.760987 4.799192 4.789605 5.098698 3.762980 18 H 3.378775 5.324244 4.581252 4.680639 2.653227 11 12 13 14 15 11 C 0.000000 12 N 1.451589 0.000000 13 H 2.050533 1.019363 0.000000 14 H 2.049640 1.018445 1.625423 0.000000 15 H 1.105315 2.085872 2.949509 2.398966 0.000000 16 H 1.110580 2.121423 2.434187 2.408158 1.789176 17 H 2.178652 2.712697 2.496862 3.642490 3.094909 18 H 2.169525 2.662706 2.974270 3.617551 2.528571 16 17 18 16 H 0.000000 17 H 2.522392 0.000000 18 H 3.089560 1.779793 0.000000 Stoichiometry C5H10N3(1+) Framework group C1[X(C5H10N3)] 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 1.101105 0.324157 -0.624573 2 6 0 -0.341261 0.125676 -0.282417 3 6 0 -1.236411 1.089385 0.032121 4 7 0 -2.491766 0.456539 0.270716 5 6 0 -2.170528 -0.939329 0.066117 6 7 0 -0.945242 -1.072091 -0.246450 7 1 0 -2.905108 -1.747125 0.112252 8 1 0 -3.231564 0.784864 -0.434860 9 1 0 -2.832280 0.626182 1.274961 10 1 0 -1.082912 2.168668 0.096283 11 6 0 2.026734 -0.192592 0.485916 12 7 0 3.409093 0.070062 0.129253 13 1 0 3.658774 -0.405514 -0.737111 14 1 0 4.043337 -0.293741 0.838204 15 1 0 1.804150 0.324762 1.436979 16 1 0 1.854229 -1.278258 0.643903 17 1 0 1.314758 -0.202912 -1.573090 18 1 0 1.294192 1.397725 -0.795142 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4820984 1.0313098 0.9548571 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.3427107092 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= 140 RedAO= T EigKep= 1.37D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/514266/Gau-22345.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999994 -0.001789 -0.000213 0.002962 Ang= -0.40 deg. 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. 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) = -360.479511677 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0091 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 0.003932738 0.004165899 0.000986609 2 6 0.056393470 0.002063474 -0.030291178 3 6 0.026956118 -0.000121636 -0.042260438 4 7 0.033086811 -0.000344836 0.044562624 5 6 -0.044438429 0.003443909 -0.002506553 6 7 -0.060533214 -0.000071488 0.033388235 7 1 0.009456478 -0.002180717 -0.000617050 8 1 -0.005900209 -0.026329225 -0.006286474 9 1 -0.005737727 0.026062081 -0.007435892 10 1 -0.005890652 0.000124523 0.009470861 11 6 -0.013388490 -0.008604371 -0.002906993 12 7 0.005812989 0.002689477 -0.007893018 13 1 -0.000451991 -0.000232267 0.001249698 14 1 0.001983486 -0.000469685 0.001561423 15 1 -0.002915287 0.004757950 -0.001307926 16 1 0.005492988 0.001123588 0.006737209 17 1 0.002023387 -0.004348870 0.001972624 18 1 -0.005882468 -0.001727807 0.001576240 ------------------------------------------------------------------- Cartesian Forces: Max 0.060533214 RMS 0.018661295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067729293 RMS 0.010167131 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.58D-02 DEPred=-4.93D-02 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 5.0454D-01 9.4181D-01 Trust test= 9.28D-01 RLast= 3.14D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00322 0.00804 0.01147 0.01811 0.02045 Eigenvalues --- 0.02179 0.02351 0.03108 0.04224 0.04449 Eigenvalues --- 0.04549 0.05424 0.05551 0.06318 0.08053 Eigenvalues --- 0.08861 0.09098 0.09316 0.09919 0.12577 Eigenvalues --- 0.12769 0.15722 0.15984 0.16000 0.16000 Eigenvalues --- 0.21855 0.21937 0.23709 0.24857 0.26903 Eigenvalues --- 0.29067 0.31672 0.32020 0.32027 0.32028 Eigenvalues --- 0.32047 0.32147 0.32694 0.33208 0.33241 Eigenvalues --- 0.39473 0.42464 0.44317 0.44337 0.45411 Eigenvalues --- 0.54786 0.72261 0.73381 RFO step: Lambda=-1.26801591D-02 EMin= 3.21831757D-03 Quartic linear search produced a step of 0.75430. Iteration 1 RMS(Cart)= 0.04501298 RMS(Int)= 0.00206075 Iteration 2 RMS(Cart)= 0.00239341 RMS(Int)= 0.00060625 Iteration 3 RMS(Cart)= 0.00000344 RMS(Int)= 0.00060624 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82632 -0.00190 -0.00212 -0.00697 -0.00908 2.81723 R2 2.90121 0.00267 0.00240 0.01215 0.01454 2.91575 R3 2.08995 -0.00504 -0.01356 -0.00831 -0.02188 2.06807 R4 2.08635 -0.00628 -0.01628 -0.01121 -0.02748 2.05887 R5 2.55565 0.00348 0.01814 -0.00940 0.00859 2.56424 R6 2.53585 0.06773 0.11160 0.01089 0.12240 2.65825 R7 2.69466 0.03176 0.05943 0.02806 0.08749 2.78215 R8 2.06364 -0.00823 -0.01681 -0.01925 -0.03605 2.02759 R9 2.73423 0.03543 0.07054 0.02986 0.10055 2.83478 R10 2.02909 -0.02661 -0.05944 -0.06028 -0.11972 1.90937 R11 2.02935 -0.02659 -0.05933 -0.06033 -0.11966 1.90970 R12 2.40274 -0.00100 0.00522 -0.00807 -0.00276 2.39998 R13 2.06514 -0.00665 -0.01657 -0.01162 -0.02819 2.03695 R14 2.74311 0.00533 0.01483 0.00331 0.01815 2.76125 R15 2.08874 -0.00566 -0.01463 -0.01019 -0.02482 2.06393 R16 2.09869 -0.00308 -0.00669 -0.00720 -0.01389 2.08480 R17 1.92632 -0.00035 -0.00092 -0.00014 -0.00106 1.92526 R18 1.92458 -0.00088 -0.00242 -0.00019 -0.00261 1.92198 A1 1.95121 0.00310 0.00659 0.01432 0.02086 1.97206 A2 1.89575 -0.00124 -0.00499 -0.00905 -0.01388 1.88187 A3 1.91033 -0.00017 0.00312 0.00714 0.01014 1.92047 A4 1.92141 -0.00155 -0.00391 -0.01680 -0.02065 1.90076 A5 1.91092 -0.00110 -0.00288 -0.00027 -0.00343 1.90749 A6 1.87248 0.00088 0.00193 0.00431 0.00621 1.87869 A7 2.21052 0.00326 -0.01468 0.03147 0.01674 2.22726 A8 2.16355 -0.00825 -0.02459 -0.03159 -0.05623 2.10732 A9 1.90911 0.00499 0.03928 0.00015 0.03936 1.94848 A10 1.88113 -0.00614 -0.06740 0.03828 -0.02912 1.85201 A11 2.24580 0.01084 0.05339 0.03173 0.08502 2.33082 A12 2.15621 -0.00470 0.01403 -0.06985 -0.05590 2.10030 A13 1.78139 0.00710 0.07083 -0.06391 0.00647 1.78786 A14 1.94003 0.00064 -0.00792 0.04562 0.03685 1.97688 A15 1.94498 0.00003 -0.00981 0.04178 0.03192 1.97690 A16 1.93375 -0.00146 -0.01553 0.02280 0.00605 1.93980 A17 1.93375 -0.00099 -0.01411 0.02835 0.01323 1.94698 A18 1.92594 -0.00452 -0.01611 -0.07047 -0.08705 1.83889 A19 1.92778 0.00112 -0.04637 0.05603 0.00969 1.93747 A20 2.16266 -0.00757 0.00806 -0.07656 -0.06912 2.09354 A21 2.19071 0.00651 0.03854 0.02335 0.06135 2.25205 A22 1.92530 -0.00706 0.00369 -0.03036 -0.02637 1.89893 A23 1.91297 -0.00407 -0.01114 -0.01064 -0.02271 1.89026 A24 1.92136 -0.00024 -0.00547 -0.03336 -0.04028 1.88108 A25 1.91589 -0.00221 -0.01183 -0.00424 -0.01708 1.89881 A26 1.89494 0.00007 -0.00122 -0.01876 -0.02156 1.87338 A27 1.93880 0.00773 0.03563 0.07998 0.11569 2.05450 A28 1.87956 -0.00120 -0.00537 -0.01381 -0.02043 1.85913 A29 1.93656 -0.00152 -0.00346 -0.01020 -0.01371 1.92285 A30 1.93626 -0.00163 -0.00491 -0.00929 -0.01425 1.92201 A31 1.84672 0.00165 0.00529 0.00975 0.01493 1.86166 D1 1.91168 0.00043 0.00217 0.01349 0.01581 1.92748 D2 -1.23209 0.00080 0.00399 0.03322 0.03727 -1.19482 D3 -2.24792 -0.00036 -0.00185 -0.00451 -0.00631 -2.25423 D4 0.89150 0.00001 -0.00004 0.01522 0.01515 0.90665 D5 -0.20865 -0.00010 -0.00061 -0.00051 -0.00120 -0.20985 D6 2.93076 0.00027 0.00120 0.01922 0.02027 2.95103 D7 -3.10308 0.00215 0.00997 0.03510 0.04450 -3.05858 D8 -1.01993 -0.00044 -0.00206 -0.01505 -0.01707 -1.03700 D9 1.04615 -0.00340 -0.01956 -0.05479 -0.07389 0.97225 D10 1.07137 0.00271 0.01456 0.04852 0.06258 1.13395 D11 -3.12867 0.00013 0.00252 -0.00163 0.00101 -3.12766 D12 -1.06259 -0.00283 -0.01497 -0.04137 -0.05581 -1.11840 D13 -0.98309 0.00322 0.01627 0.05338 0.06908 -0.91401 D14 1.10006 0.00064 0.00423 0.00323 0.00750 1.10757 D15 -3.11705 -0.00233 -0.01326 -0.03651 -0.04932 3.11682 D16 3.13025 0.00082 0.00420 0.02963 0.03440 -3.11853 D17 -0.00123 0.00040 0.00188 0.01192 0.01344 0.01221 D18 -0.00943 0.00051 0.00273 0.01233 0.01465 0.00522 D19 -3.14091 0.00009 0.00040 -0.00539 -0.00631 3.13596 D20 -3.13584 -0.00059 -0.00291 -0.01985 -0.02266 3.12469 D21 0.00391 -0.00028 -0.00146 -0.00303 -0.00437 -0.00046 D22 0.01055 -0.00045 -0.00219 -0.01601 -0.01777 -0.00722 D23 -2.05182 -0.00298 -0.01883 -0.02767 -0.04619 -2.09801 D24 2.07516 0.00239 0.01585 0.00018 0.01703 2.09219 D25 -3.14051 0.00005 0.00038 0.00125 0.00081 -3.13970 D26 1.08030 -0.00247 -0.01627 -0.01040 -0.02761 1.05269 D27 -1.07590 0.00290 0.01842 0.01745 0.03562 -1.04028 D28 -0.00857 0.00027 0.00107 0.01474 0.01600 0.00742 D29 -3.08474 -0.00101 -0.00377 -0.03191 -0.03413 -3.11887 D30 2.05828 0.00425 0.02336 0.04289 0.06561 2.12389 D31 -1.01789 0.00297 0.01853 -0.00375 0.01549 -1.00240 D32 -2.08116 -0.00322 -0.01969 -0.01143 -0.03147 -2.11263 D33 1.12586 -0.00450 -0.02452 -0.05807 -0.08159 1.04427 D34 0.00328 -0.00001 0.00011 -0.00769 -0.00785 -0.00456 D35 3.07817 0.00065 0.00354 0.03532 0.04179 3.11996 D36 -1.06001 -0.00146 -0.00790 -0.07879 -0.08683 -1.14684 D37 -3.10759 -0.00153 -0.00918 -0.07864 -0.08802 3.08758 D38 3.12385 0.00122 0.00636 -0.02038 -0.01409 3.10976 D39 1.07627 0.00115 0.00508 -0.02023 -0.01528 1.06099 D40 1.06022 -0.00190 -0.00674 -0.03896 -0.04541 1.01481 D41 -0.98736 -0.00197 -0.00802 -0.03881 -0.04659 -1.03395 Item Value Threshold Converged? Maximum Force 0.067729 0.000450 NO RMS Force 0.010167 0.000300 NO Maximum Displacement 0.165684 0.001800 NO RMS Displacement 0.044566 0.001200 NO Predicted change in Energy=-1.203381D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012539 -0.018446 -0.014607 2 6 0 0.076327 0.014994 1.474468 3 6 0 1.185620 0.020715 2.255949 4 7 0 0.705036 0.025280 3.647542 5 6 0 -0.785062 0.031742 3.474703 6 7 0 -1.100792 0.022264 2.244594 7 1 0 -1.427107 0.057362 4.340156 8 1 0 1.014349 0.830322 4.173979 9 1 0 1.013650 -0.776873 4.179100 10 1 0 2.237803 0.013830 2.045975 11 6 0 -0.523349 -1.356592 -0.564959 12 7 0 -0.436019 -1.320986 -2.023105 13 1 0 -1.065890 -0.612118 -2.395562 14 1 0 -0.735330 -2.211210 -2.413408 15 1 0 0.142179 -2.150185 -0.218341 16 1 0 -1.510594 -1.556179 -0.114820 17 1 0 -0.650158 0.789510 -0.339721 18 1 0 0.999053 0.174364 -0.434890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490816 0.000000 3 C 2.555988 1.356936 0.000000 4 N 3.727305 2.262219 1.472248 0.000000 5 C 3.579661 2.177892 2.317125 1.500102 0.000000 6 N 2.518959 1.406683 2.286441 2.286764 1.270017 7 H 4.587188 3.236400 3.342396 2.242048 1.077909 8 H 4.389566 2.971869 2.088932 1.010397 2.089162 9 H 4.377741 2.969961 2.089075 1.010567 2.094134 10 H 3.032959 2.235755 1.072952 2.216873 3.343546 11 C 1.542951 2.529846 3.574223 4.600398 4.279583 12 N 2.435544 3.778936 4.768666 5.938912 5.672530 13 H 2.680373 4.083511 5.206374 6.329421 5.912143 14 H 3.334931 4.553059 5.520365 6.619038 6.301044 15 H 2.145373 2.749171 3.453069 4.471522 4.388525 16 H 2.166702 2.740937 3.921314 4.643856 3.991561 17 H 1.094376 2.102126 3.270876 4.280054 3.891303 18 H 1.089506 2.126610 2.701671 4.095720 4.299805 6 7 8 9 10 6 N 0.000000 7 H 2.121107 0.000000 8 H 2.974779 2.566280 0.000000 9 H 2.975198 2.584411 1.607203 0.000000 10 H 3.344509 4.323972 2.586871 2.583406 0.000000 11 C 3.182495 5.184226 5.441015 5.020412 4.039677 12 N 4.523218 6.585833 6.718299 6.392570 5.048610 13 H 4.683450 6.778538 7.040377 6.897668 5.570768 14 H 5.178702 7.157905 7.463643 6.969750 5.803138 15 H 3.511490 5.302435 5.379273 4.688597 3.768518 16 H 2.868145 4.738913 5.519467 5.041515 4.602656 17 H 2.733207 4.800098 4.811002 5.063749 3.825382 18 H 3.407656 5.357333 4.655340 4.711048 2.777582 11 12 13 14 15 11 C 0.000000 12 N 1.461193 0.000000 13 H 2.049317 1.018802 0.000000 14 H 2.047455 1.017066 1.632999 0.000000 15 H 1.092182 2.068588 2.926666 2.364755 0.000000 16 H 1.103229 2.202630 2.508147 2.512690 1.759324 17 H 2.161612 2.708105 2.522672 3.648528 3.047021 18 H 2.162973 2.611117 2.954112 3.551560 2.486897 16 17 18 16 H 0.000000 17 H 2.508622 0.000000 18 H 3.065217 1.762770 0.000000 Stoichiometry C5H10N3(1+) Framework group C1[X(C5H10N3)] 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 1.106376 0.329720 -0.611341 2 6 0 -0.340609 0.169376 -0.290318 3 6 0 -1.233100 1.143467 0.019327 4 7 0 -2.510473 0.459425 0.279939 5 6 0 -2.157611 -0.980952 0.053869 6 7 0 -0.933495 -1.105913 -0.260564 7 1 0 -2.914264 -1.742281 0.152572 8 1 0 -3.254079 0.753729 -0.337587 9 1 0 -2.862203 0.613187 1.214760 10 1 0 -1.162694 2.210742 0.104141 11 6 0 2.033191 -0.230174 0.487853 12 7 0 3.414311 0.080243 0.125592 13 1 0 3.676824 -0.422058 -0.721011 14 1 0 4.046884 -0.232248 0.858139 15 1 0 1.811909 0.303826 1.414536 16 1 0 1.774794 -1.287834 0.665897 17 1 0 1.303094 -0.203515 -1.546554 18 1 0 1.337853 1.381541 -0.776003 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1961259 1.0284044 0.9447403 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.4869257957 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= 140 RedAO= T EigKep= 1.54D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/514266/Gau-22345.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 -0.001884 0.000543 -0.000757 Ang= -0.24 deg. 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. 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) = -360.492643063 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0093 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 -0.001732775 0.001181598 0.003302321 2 6 0.024811354 -0.000486498 -0.010455863 3 6 -0.016249984 -0.000807739 -0.006868623 4 7 -0.004498218 0.001114032 -0.009606926 5 6 -0.007045462 -0.000196737 -0.013649063 6 7 -0.009026997 0.000129501 0.018813591 7 1 -0.001401657 -0.000401592 0.004148827 8 1 0.005267998 0.016786262 0.008316934 9 1 0.004815255 -0.016720653 0.008205281 10 1 0.004752514 0.000109966 -0.000118611 11 6 0.004532962 -0.000784856 -0.000573985 12 7 -0.003017790 0.002169832 0.004870396 13 1 -0.001267091 -0.000791387 -0.001063138 14 1 0.000461702 -0.000718627 -0.000581358 15 1 0.001096026 -0.003404052 0.000874205 16 1 -0.002426657 0.000571269 -0.003636678 17 1 -0.001470209 0.002452609 -0.000748094 18 1 0.002399028 -0.000202928 -0.001229215 ------------------------------------------------------------------- Cartesian Forces: Max 0.024811354 RMS 0.007124295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019320754 RMS 0.003976969 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.31D-02 DEPred=-1.20D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.33D-01 DXNew= 8.4853D-01 1.2978D+00 Trust test= 1.09D+00 RLast= 4.33D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00322 0.00804 0.01138 0.01833 0.02045 Eigenvalues --- 0.02239 0.02415 0.03104 0.04118 0.04548 Eigenvalues --- 0.04570 0.05454 0.05857 0.06053 0.07787 Eigenvalues --- 0.08794 0.09067 0.09447 0.10083 0.12521 Eigenvalues --- 0.12881 0.14931 0.15999 0.16000 0.16014 Eigenvalues --- 0.21747 0.21966 0.24000 0.24464 0.27979 Eigenvalues --- 0.28935 0.32006 0.32020 0.32027 0.32035 Eigenvalues --- 0.32059 0.32609 0.33144 0.33233 0.36825 Eigenvalues --- 0.39181 0.40224 0.44322 0.44344 0.45182 Eigenvalues --- 0.55421 0.63176 0.74125 RFO step: Lambda=-3.20750621D-03 EMin= 3.21819056D-03 Quartic linear search produced a step of -0.10691. Iteration 1 RMS(Cart)= 0.02151867 RMS(Int)= 0.00024175 Iteration 2 RMS(Cart)= 0.00033929 RMS(Int)= 0.00005483 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00005483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81723 -0.00116 0.00097 -0.00473 -0.00376 2.81347 R2 2.91575 0.00282 -0.00155 0.01108 0.00952 2.92528 R3 2.06807 0.00292 0.00234 0.00409 0.00643 2.07450 R4 2.05887 0.00261 0.00294 0.00223 0.00516 2.06403 R5 2.56424 -0.00952 -0.00092 -0.01287 -0.01376 2.55047 R6 2.65825 0.01668 -0.01309 0.04226 0.02917 2.68741 R7 2.78215 0.00480 -0.00935 0.02466 0.01533 2.79747 R8 2.02759 0.00468 0.00385 0.00599 0.00984 2.03743 R9 2.83478 0.00476 -0.01075 0.02753 0.01676 2.85155 R10 1.90937 0.01932 0.01280 0.03179 0.04459 1.95397 R11 1.90970 0.01906 0.01279 0.03109 0.04389 1.95358 R12 2.39998 -0.00870 0.00029 -0.01031 -0.01004 2.38994 R13 2.03695 0.00416 0.00301 0.00596 0.00897 2.04593 R14 2.76125 -0.00343 -0.00194 -0.00433 -0.00627 2.75498 R15 2.06393 0.00342 0.00265 0.00494 0.00759 2.07152 R16 2.08480 0.00058 0.00149 -0.00088 0.00061 2.08541 R17 1.92526 0.00062 0.00011 0.00104 0.00116 1.92641 R18 1.92198 0.00072 0.00028 0.00094 0.00122 1.92319 A1 1.97206 -0.00050 -0.00223 0.00136 -0.00087 1.97120 A2 1.88187 -0.00006 0.00148 -0.00229 -0.00082 1.88105 A3 1.92047 0.00048 -0.00108 0.00351 0.00244 1.92291 A4 1.90076 0.00050 0.00221 0.00002 0.00222 1.90298 A5 1.90749 -0.00039 0.00037 -0.00468 -0.00429 1.90320 A6 1.87869 -0.00000 -0.00066 0.00217 0.00151 1.88020 A7 2.22726 0.00432 -0.00179 0.01749 0.01570 2.24296 A8 2.10732 -0.00048 0.00601 -0.01210 -0.00608 2.10124 A9 1.94848 -0.00384 -0.00421 -0.00544 -0.00963 1.93884 A10 1.85201 0.00328 0.00311 0.00749 0.01063 1.86265 A11 2.33082 -0.00082 -0.00909 0.01311 0.00401 2.33483 A12 2.10030 -0.00246 0.00598 -0.02056 -0.01460 2.08570 A13 1.78786 -0.00091 -0.00069 -0.00572 -0.00639 1.78147 A14 1.97688 -0.00013 -0.00394 0.00426 0.00036 1.97724 A15 1.97690 -0.00050 -0.00341 -0.00134 -0.00478 1.97212 A16 1.93980 0.00021 -0.00065 0.00229 0.00174 1.94154 A17 1.94698 -0.00023 -0.00141 -0.00267 -0.00411 1.94287 A18 1.83889 0.00148 0.00931 0.00301 0.01231 1.85120 A19 1.93747 -0.00051 -0.00104 -0.00036 -0.00141 1.93606 A20 2.09354 -0.00111 0.00739 -0.01859 -0.01114 2.08240 A21 2.25205 0.00163 -0.00656 0.01913 0.01263 2.26468 A22 1.89893 0.00199 0.00282 0.00408 0.00683 1.90576 A23 1.89026 0.00048 0.00243 -0.00412 -0.00170 1.88856 A24 1.88108 0.00044 0.00431 0.00797 0.01234 1.89342 A25 1.89881 0.00179 0.00183 0.00458 0.00629 1.90510 A26 1.87338 0.00070 0.00230 0.00733 0.00978 1.88316 A27 2.05450 -0.00363 -0.01237 -0.01845 -0.03083 2.02367 A28 1.85913 0.00047 0.00218 0.00503 0.00727 1.86640 A29 1.92285 0.00115 0.00147 0.00354 0.00501 1.92786 A30 1.92201 0.00031 0.00152 -0.00115 0.00038 1.92239 A31 1.86166 -0.00080 -0.00160 -0.00243 -0.00402 1.85764 D1 1.92748 -0.00009 -0.00169 0.01492 0.01322 1.94070 D2 -1.19482 -0.00006 -0.00398 0.01826 0.01427 -1.18055 D3 -2.25423 0.00019 0.00067 0.01423 0.01490 -2.23933 D4 0.90665 0.00021 -0.00162 0.01757 0.01595 0.92260 D5 -0.20985 0.00041 0.00013 0.01744 0.01758 -0.19227 D6 2.95103 0.00044 -0.00217 0.02078 0.01863 2.96966 D7 -3.05858 -0.00150 -0.00476 -0.01918 -0.02391 -3.08249 D8 -1.03700 -0.00019 0.00183 -0.00854 -0.00674 -1.04374 D9 0.97225 0.00151 0.00790 0.00392 0.01183 0.98408 D10 1.13395 -0.00145 -0.00669 -0.01718 -0.02385 1.11010 D11 -3.12766 -0.00014 -0.00011 -0.00654 -0.00668 -3.13433 D12 -1.11840 0.00156 0.00597 0.00592 0.01189 -1.10651 D13 -0.91401 -0.00151 -0.00738 -0.01714 -0.02450 -0.93851 D14 1.10757 -0.00020 -0.00080 -0.00650 -0.00733 1.10024 D15 3.11682 0.00150 0.00527 0.00596 0.01124 3.12807 D16 -3.11853 -0.00027 -0.00368 -0.00132 -0.00508 -3.12361 D17 0.01221 -0.00002 -0.00144 0.00354 0.00219 0.01440 D18 0.00522 -0.00027 -0.00157 -0.00450 -0.00604 -0.00082 D19 3.13596 -0.00002 0.00067 0.00036 0.00122 3.13719 D20 3.12469 0.00009 0.00242 -0.00175 0.00067 3.12536 D21 -0.00046 0.00003 0.00047 0.00084 0.00128 0.00082 D22 -0.00722 0.00036 0.00190 0.00587 0.00774 0.00052 D23 -2.09801 0.00074 0.00494 0.00454 0.00944 -2.08857 D24 2.09219 -0.00075 -0.00182 -0.00160 -0.00350 2.08869 D25 -3.13970 0.00014 -0.00009 0.00156 0.00161 -3.13809 D26 1.05269 0.00052 0.00295 0.00024 0.00331 1.05600 D27 -1.04028 -0.00096 -0.00381 -0.00591 -0.00964 -1.04992 D28 0.00742 -0.00038 -0.00171 -0.00579 -0.00746 -0.00004 D29 -3.11887 -0.00043 0.00365 -0.01683 -0.01328 -3.13215 D30 2.12389 -0.00097 -0.00701 -0.00298 -0.00992 2.11396 D31 -1.00240 -0.00101 -0.00166 -0.01402 -0.01574 -1.01815 D32 -2.11263 0.00087 0.00336 0.00056 0.00398 -2.10865 D33 1.04427 0.00083 0.00872 -0.01048 -0.00184 1.04242 D34 -0.00456 0.00022 0.00084 0.00326 0.00412 -0.00044 D35 3.11996 0.00024 -0.00447 0.01513 0.01043 3.13039 D36 -1.14684 -0.00036 0.00928 -0.04290 -0.03367 -1.18052 D37 3.08758 -0.00027 0.00941 -0.04135 -0.03200 3.05558 D38 3.10976 -0.00149 0.00151 -0.05395 -0.05246 3.05730 D39 1.06099 -0.00140 0.00163 -0.05241 -0.05079 1.01021 D40 1.01481 -0.00025 0.00485 -0.05406 -0.04914 0.96568 D41 -1.03395 -0.00016 0.00498 -0.05252 -0.04746 -1.08141 Item Value Threshold Converged? Maximum Force 0.019321 0.000450 NO RMS Force 0.003977 0.000300 NO Maximum Displacement 0.104517 0.001800 NO RMS Displacement 0.021455 0.001200 NO Predicted change in Energy=-1.838081D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032210 -0.019923 -0.020227 2 6 0 0.097782 0.013771 1.466773 3 6 0 1.189826 0.025623 2.259781 4 7 0 0.701374 0.034966 3.657204 5 6 0 -0.795693 0.025455 3.468264 6 7 0 -1.095908 0.013438 2.239768 7 1 0 -1.439844 0.038395 4.338351 8 1 0 1.006292 0.866192 4.191277 9 1 0 1.016811 -0.785874 4.200753 10 1 0 2.250825 0.026304 2.068181 11 6 0 -0.516919 -1.358840 -0.569803 12 7 0 -0.461019 -1.310752 -2.025811 13 1 0 -1.121198 -0.622114 -2.385176 14 1 0 -0.739407 -2.208052 -2.417076 15 1 0 0.141353 -2.168498 -0.233963 16 1 0 -1.511208 -1.549869 -0.130803 17 1 0 -0.625118 0.796995 -0.345318 18 1 0 1.022093 0.160576 -0.445123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488826 0.000000 3 C 2.557456 1.349653 0.000000 4 N 3.738220 2.272170 1.480359 0.000000 5 C 3.585673 2.191894 2.324375 1.508973 0.000000 6 N 2.526132 1.422117 2.285854 2.289063 1.264704 7 H 4.600820 3.257431 3.351982 2.246951 1.082658 8 H 4.412573 2.995819 2.114455 1.033995 2.115830 9 H 4.401453 2.993107 2.110885 1.033791 2.116593 10 H 3.047267 2.235496 1.078160 2.219429 3.352835 11 C 1.547990 2.531711 3.582773 4.614598 4.277847 12 N 2.435545 3.776872 4.783041 5.954726 5.664125 13 H 2.699254 4.089960 5.228386 6.345382 5.898140 14 H 3.335894 4.552106 5.530301 6.633540 6.295153 15 H 2.161937 2.767075 3.483134 4.506668 4.404313 16 H 2.176028 2.754281 3.936070 4.664355 3.993356 17 H 1.097780 2.102307 3.267350 4.284909 3.894583 18 H 1.092238 2.128673 2.713457 4.116761 4.317083 6 7 8 9 10 6 N 0.000000 7 H 2.126726 0.000000 8 H 2.992460 2.586592 0.000000 9 H 2.991311 2.594900 1.652126 0.000000 10 H 3.351153 4.332995 2.600348 2.594279 0.000000 11 C 3.179947 5.185945 5.471638 5.043691 4.066692 12 N 4.511289 6.578818 6.748649 6.421025 5.089458 13 H 4.668477 6.763403 7.070432 6.926208 5.623467 14 H 5.171877 7.153525 7.494583 6.993035 5.835355 15 H 3.522926 5.317576 5.435091 4.727027 3.816660 16 H 2.869845 4.743523 5.554775 5.073159 4.633869 17 H 2.741947 4.814146 4.821512 5.086075 3.832752 18 H 3.422896 5.381234 4.689813 4.741303 2.800805 11 12 13 14 15 11 C 0.000000 12 N 1.457874 0.000000 13 H 2.050243 1.019413 0.000000 14 H 2.045258 1.017711 1.631558 0.000000 15 H 1.096201 2.075885 2.934801 2.354418 0.000000 16 H 1.103550 2.179708 2.468812 2.501185 1.767569 17 H 2.170190 2.700664 2.533967 3.651788 3.064968 18 H 2.166270 2.619733 2.995014 3.549913 2.498976 16 17 18 16 H 0.000000 17 H 2.517725 0.000000 18 H 3.072789 1.768699 0.000000 Stoichiometry C5H10N3(1+) Framework group C1[X(C5H10N3)] 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 1.108056 0.358838 -0.602841 2 6 0 -0.337058 0.192916 -0.285477 3 6 0 -1.242677 1.142651 0.029832 4 7 0 -2.524231 0.443970 0.276666 5 6 0 -2.147148 -0.998482 0.043985 6 7 0 -0.925392 -1.101651 -0.266085 7 1 0 -2.902952 -1.766960 0.145720 8 1 0 -3.281332 0.740953 -0.361883 9 1 0 -2.884887 0.588314 1.234693 10 1 0 -1.195764 2.215497 0.125901 11 6 0 2.036618 -0.225328 0.489312 12 7 0 3.416138 0.063091 0.116306 13 1 0 3.676939 -0.461905 -0.717699 14 1 0 4.048913 -0.236719 0.854849 15 1 0 1.828468 0.289660 1.434361 16 1 0 1.790334 -1.290098 0.642394 17 1 0 1.303970 -0.156203 -1.552299 18 1 0 1.343955 1.416031 -0.743118 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1648864 1.0258371 0.9414634 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.5830514147 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= 140 RedAO= T EigKep= 1.52D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/514266/Gau-22345.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999980 -0.006138 0.000112 -0.001182 Ang= -0.72 deg. 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. 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) = -360.494759087 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0097 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 -0.001298166 -0.000094057 0.001594694 2 6 0.012703980 -0.000276331 -0.004929518 3 6 -0.006947973 -0.000029747 -0.000092849 4 7 0.003993013 0.000005521 0.003815683 5 6 -0.002399964 0.000281510 -0.007198631 6 7 -0.006270634 -0.000225932 0.009336296 7 1 -0.000175342 -0.000172402 0.000799987 8 1 -0.000226046 -0.000072702 -0.001328012 9 1 -0.000395304 0.000031232 -0.001049059 10 1 0.000939292 0.000188298 -0.000118676 11 6 0.001249097 0.000016547 -0.000230549 12 7 -0.001107829 0.001111962 0.001297184 13 1 -0.000584362 -0.000788003 -0.000139125 14 1 0.000852901 -0.000280613 -0.000271701 15 1 -0.000132963 -0.000556145 -0.000061593 16 1 -0.000705549 0.000625382 -0.000660722 17 1 -0.000191821 0.000401470 -0.000373026 18 1 0.000697669 -0.000165990 -0.000390384 ------------------------------------------------------------------- Cartesian Forces: Max 0.012703980 RMS 0.002943863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008068053 RMS 0.001235323 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -2.12D-03 DEPred=-1.84D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 1.4270D+00 4.8091D-01 Trust test= 1.15D+00 RLast= 1.60D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00322 0.00796 0.01041 0.01830 0.02044 Eigenvalues --- 0.02247 0.02423 0.03103 0.04129 0.04550 Eigenvalues --- 0.04608 0.05461 0.05772 0.06126 0.07783 Eigenvalues --- 0.08786 0.09006 0.09418 0.10008 0.12449 Eigenvalues --- 0.12867 0.14528 0.15993 0.16000 0.16008 Eigenvalues --- 0.21764 0.21955 0.23008 0.24061 0.26699 Eigenvalues --- 0.28977 0.31994 0.32017 0.32022 0.32027 Eigenvalues --- 0.32038 0.32544 0.33146 0.33246 0.37397 Eigenvalues --- 0.39529 0.42683 0.44318 0.44367 0.46946 Eigenvalues --- 0.54042 0.58275 0.73422 RFO step: Lambda=-6.76261842D-04 EMin= 3.21776374D-03 Quartic linear search produced a step of 0.25148. Iteration 1 RMS(Cart)= 0.02367640 RMS(Int)= 0.00047392 Iteration 2 RMS(Cart)= 0.00056707 RMS(Int)= 0.00002384 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00002384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81347 -0.00072 -0.00095 -0.00319 -0.00413 2.80934 R2 2.92528 0.00006 0.00240 0.00059 0.00298 2.92826 R3 2.07450 0.00052 0.00162 0.00060 0.00222 2.07672 R4 2.06403 0.00076 0.00130 0.00130 0.00260 2.06663 R5 2.55047 -0.00392 -0.00346 -0.00747 -0.01093 2.53955 R6 2.68741 0.00807 0.00733 0.02058 0.02789 2.71530 R7 2.79747 -0.00042 0.00385 0.00312 0.00700 2.80447 R8 2.03743 0.00095 0.00247 0.00134 0.00381 2.04124 R9 2.85155 0.00222 0.00422 0.01133 0.01556 2.86710 R10 1.95397 -0.00081 0.01121 -0.01196 -0.00075 1.95322 R11 1.95358 -0.00070 0.01104 -0.01146 -0.00042 1.95316 R12 2.38994 -0.00495 -0.00253 -0.00802 -0.01056 2.37938 R13 2.04593 0.00075 0.00226 0.00094 0.00320 2.04913 R14 2.75498 -0.00092 -0.00158 -0.00165 -0.00323 2.75175 R15 2.07152 0.00031 0.00191 -0.00048 0.00143 2.07295 R16 2.08541 0.00026 0.00015 0.00029 0.00045 2.08585 R17 1.92641 -0.00011 0.00029 -0.00043 -0.00014 1.92627 R18 1.92319 0.00012 0.00031 0.00013 0.00044 1.92363 A1 1.97120 -0.00009 -0.00022 0.00059 0.00038 1.97157 A2 1.88105 0.00017 -0.00021 0.00203 0.00182 1.88287 A3 1.92291 0.00012 0.00061 0.00143 0.00204 1.92495 A4 1.90298 -0.00009 0.00056 -0.00207 -0.00151 1.90147 A5 1.90320 -0.00011 -0.00108 -0.00228 -0.00336 1.89985 A6 1.88020 0.00001 0.00038 0.00030 0.00068 1.88087 A7 2.24296 0.00254 0.00395 0.01253 0.01648 2.25944 A8 2.10124 -0.00104 -0.00153 -0.00893 -0.01045 2.09078 A9 1.93884 -0.00151 -0.00242 -0.00357 -0.00600 1.93284 A10 1.86265 0.00176 0.00267 0.00728 0.00998 1.87262 A11 2.33483 -0.00083 0.00101 -0.00006 0.00093 2.33576 A12 2.08570 -0.00093 -0.00367 -0.00721 -0.01091 2.07480 A13 1.78147 -0.00065 -0.00161 -0.00584 -0.00743 1.77403 A14 1.97724 -0.00028 0.00009 -0.00403 -0.00397 1.97327 A15 1.97212 -0.00009 -0.00120 -0.00106 -0.00227 1.96985 A16 1.94154 0.00028 0.00044 0.00218 0.00259 1.94413 A17 1.94287 0.00018 -0.00103 0.00179 0.00069 1.94356 A18 1.85120 0.00053 0.00310 0.00662 0.00972 1.86092 A19 1.93606 0.00094 -0.00036 0.00475 0.00438 1.94044 A20 2.08240 -0.00081 -0.00280 -0.00786 -0.01068 2.07172 A21 2.26468 -0.00013 0.00318 0.00318 0.00634 2.27103 A22 1.90576 -0.00055 0.00172 -0.00262 -0.00093 1.90483 A23 1.88856 0.00040 -0.00043 0.00026 -0.00021 1.88834 A24 1.89342 -0.00012 0.00310 0.00009 0.00316 1.89658 A25 1.90510 0.00025 0.00158 0.00059 0.00207 1.90717 A26 1.88316 0.00002 0.00246 0.00069 0.00315 1.88631 A27 2.02367 -0.00079 -0.00775 -0.00475 -0.01250 2.01117 A28 1.86640 0.00024 0.00183 0.00338 0.00519 1.87159 A29 1.92786 0.00015 0.00126 0.00075 0.00201 1.92986 A30 1.92239 0.00041 0.00010 0.00301 0.00310 1.92549 A31 1.85764 -0.00022 -0.00101 -0.00013 -0.00115 1.85649 D1 1.94070 0.00014 0.00332 0.02414 0.02747 1.96817 D2 -1.18055 0.00011 0.00359 0.02188 0.02546 -1.15509 D3 -2.23933 0.00009 0.00375 0.02330 0.02705 -2.21228 D4 0.92260 0.00006 0.00401 0.02104 0.02505 0.94765 D5 -0.19227 0.00026 0.00442 0.02563 0.03005 -0.16222 D6 2.96966 0.00023 0.00468 0.02336 0.02805 2.99771 D7 -3.08249 -0.00024 -0.00601 -0.01078 -0.01681 -3.09930 D8 -1.04374 -0.00005 -0.00169 -0.00978 -0.01148 -1.05522 D9 0.98408 0.00031 0.00298 -0.00539 -0.00239 0.98169 D10 1.11010 -0.00033 -0.00600 -0.01230 -0.01831 1.09179 D11 -3.13433 -0.00015 -0.00168 -0.01130 -0.01299 3.13586 D12 -1.10651 0.00021 0.00299 -0.00691 -0.00390 -1.11041 D13 -0.93851 -0.00023 -0.00616 -0.01020 -0.01637 -0.95488 D14 1.10024 -0.00004 -0.00184 -0.00920 -0.01105 1.08919 D15 3.12807 0.00032 0.00283 -0.00481 -0.00196 3.12611 D16 -3.12361 -0.00006 -0.00128 -0.00296 -0.00427 -3.12787 D17 0.01440 0.00003 0.00055 0.00194 0.00251 0.01691 D18 -0.00082 -0.00003 -0.00152 -0.00095 -0.00248 -0.00329 D19 3.13719 0.00006 0.00031 0.00395 0.00430 3.14149 D20 3.12536 0.00013 0.00017 0.00410 0.00426 3.12962 D21 0.00082 0.00006 0.00032 0.00201 0.00234 0.00316 D22 0.00052 -0.00000 0.00195 -0.00025 0.00171 0.00224 D23 -2.08857 0.00020 0.00237 0.00274 0.00510 -2.08347 D24 2.08869 -0.00022 -0.00088 -0.00220 -0.00306 2.08564 D25 -3.13809 -0.00007 0.00040 -0.00433 -0.00389 3.14120 D26 1.05600 0.00013 0.00083 -0.00134 -0.00051 1.05549 D27 -1.04992 -0.00029 -0.00242 -0.00628 -0.00866 -1.05858 D28 -0.00004 0.00004 -0.00188 0.00152 -0.00032 -0.00036 D29 -3.13215 -0.00004 -0.00334 -0.00502 -0.00831 -3.14045 D30 2.11396 -0.00053 -0.00250 -0.00557 -0.00806 2.10590 D31 -1.01815 -0.00062 -0.00396 -0.01211 -0.01605 -1.03419 D32 -2.10865 0.00044 0.00100 0.00531 0.00631 -2.10234 D33 1.04242 0.00036 -0.00046 -0.00123 -0.00167 1.04076 D34 -0.00044 -0.00006 0.00104 -0.00214 -0.00111 -0.00155 D35 3.13039 0.00003 0.00262 0.00521 0.00792 3.13832 D36 -1.18052 -0.00053 -0.00847 -0.06094 -0.06944 -1.24996 D37 3.05558 -0.00060 -0.00805 -0.06307 -0.07115 2.98443 D38 3.05730 -0.00062 -0.01319 -0.06155 -0.07476 2.98254 D39 1.01021 -0.00069 -0.01277 -0.06368 -0.07646 0.93375 D40 0.96568 -0.00043 -0.01236 -0.06333 -0.07564 0.89004 D41 -1.08141 -0.00050 -0.01194 -0.06545 -0.07734 -1.15876 Item Value Threshold Converged? Maximum Force 0.008068 0.000450 NO RMS Force 0.001235 0.000300 NO Maximum Displacement 0.129525 0.001800 NO RMS Displacement 0.023573 0.001200 NO Predicted change in Energy=-3.916405D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052826 -0.022715 -0.022251 2 6 0 0.120705 0.009936 1.462479 3 6 0 1.196223 0.032112 2.267934 4 7 0 0.699882 0.041015 3.666506 5 6 0 -0.802775 0.016624 3.458335 6 7 0 -1.092036 -0.001348 2.233028 7 1 0 -1.449197 0.018312 4.328941 8 1 0 0.993679 0.879262 4.195043 9 1 0 1.017848 -0.778139 4.210699 10 1 0 2.261973 0.046046 2.092531 11 6 0 -0.520700 -1.353093 -0.572092 12 7 0 -0.486796 -1.296084 -2.026746 13 1 0 -1.189740 -0.645861 -2.376215 14 1 0 -0.716027 -2.205871 -2.421645 15 1 0 0.128750 -2.175764 -0.248446 16 1 0 -1.517020 -1.530127 -0.131242 17 1 0 -0.591351 0.805570 -0.348869 18 1 0 1.046012 0.137919 -0.450939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486639 0.000000 3 C 2.560334 1.343871 0.000000 4 N 3.745620 2.279068 1.484061 0.000000 5 C 3.584422 2.199160 2.326648 1.517205 0.000000 6 N 2.529318 1.436876 2.288770 2.295131 1.259115 7 H 4.603328 3.268221 3.353534 2.248972 1.084352 8 H 4.414106 2.997452 2.114814 1.033599 2.124649 9 H 4.406790 2.996438 2.112501 1.033567 2.124233 10 H 3.058981 2.232331 1.080178 2.217555 3.355439 11 C 1.549569 2.531546 3.596160 4.625913 4.266150 12 N 2.435295 3.774842 4.800097 5.967341 5.648819 13 H 2.733757 4.108881 5.265034 6.368434 5.884777 14 H 3.333826 4.549323 5.536914 6.642205 6.286587 15 H 2.166229 2.775719 3.513742 4.535103 4.406192 16 H 2.179125 2.755700 3.944404 4.669693 3.973367 17 H 1.098954 2.102626 3.262103 4.286615 3.893833 18 H 1.093616 2.129258 2.725074 4.133104 4.326101 6 7 8 9 10 6 N 0.000000 7 H 2.126218 0.000000 8 H 2.995861 2.593608 0.000000 9 H 2.994361 2.595115 1.657651 0.000000 10 H 3.357285 4.333022 2.592948 2.591093 0.000000 11 C 3.165808 5.173296 5.477439 5.056955 4.098912 12 N 4.493143 6.561144 6.755338 6.437231 5.130837 13 H 4.655112 6.742964 7.090469 6.948265 5.688827 14 H 5.164038 7.145274 7.498114 7.002338 5.858106 15 H 3.517971 5.315671 5.461308 4.756872 3.868754 16 H 2.847376 4.721811 5.552072 5.083650 4.659429 17 H 2.750999 4.820538 4.812991 5.087958 3.831288 18 H 3.434286 5.393294 4.705048 4.750876 2.820681 11 12 13 14 15 11 C 0.000000 12 N 1.456165 0.000000 13 H 2.050037 1.019338 0.000000 14 H 2.046028 1.017942 1.630982 0.000000 15 H 1.096959 2.077277 2.933670 2.331812 0.000000 16 H 1.103786 2.170040 2.434942 2.518763 1.771762 17 H 2.171324 2.691311 2.564148 3.657967 3.068710 18 H 2.166190 2.624697 3.052800 3.532961 2.497098 16 17 18 16 H 0.000000 17 H 2.521846 0.000000 18 H 3.074689 1.771196 0.000000 Stoichiometry C5H10N3(1+) Framework group C1[X(C5H10N3)] 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 1.107304 0.389946 -0.590357 2 6 0 -0.335666 0.217144 -0.277193 3 6 0 -1.257639 1.142254 0.039234 4 7 0 -2.537044 0.427771 0.273915 5 6 0 -2.131385 -1.014087 0.032265 6 7 0 -0.911732 -1.099173 -0.268698 7 1 0 -2.882008 -1.790119 0.133062 8 1 0 -3.288931 0.721124 -0.371791 9 1 0 -2.901420 0.560780 1.231934 10 1 0 -1.234268 2.217371 0.141027 11 6 0 2.037320 -0.228061 0.484026 12 7 0 3.415924 0.049429 0.106048 13 1 0 3.685820 -0.511382 -0.701230 14 1 0 4.048395 -0.210321 0.860180 15 1 0 1.841556 0.265645 1.443843 16 1 0 1.789710 -1.296397 0.609290 17 1 0 1.303848 -0.097489 -1.555488 18 1 0 1.347665 1.451424 -0.697535 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1478847 1.0258399 0.9396132 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.2461374157 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= 140 RedAO= T EigKep= 1.50D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/514266/Gau-22345.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999977 -0.006532 0.000204 -0.001536 Ang= -0.77 deg. 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. 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) = -360.495270143 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0097 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 -0.000184639 -0.000404832 0.000239557 2 6 0.002059331 0.000005387 -0.001954467 3 6 -0.000688584 0.000167387 0.003621166 4 7 0.001481033 -0.000248944 -0.000311080 5 6 0.000396305 0.000035685 0.000056450 6 7 -0.001782698 -0.000159141 0.000849002 7 1 0.000042679 0.000049012 -0.000388608 8 1 -0.000246123 -0.000512214 -0.000815109 9 1 -0.000369677 0.000580395 -0.000664081 10 1 -0.000496446 0.000100965 -0.000521035 11 6 -0.000272483 -0.000106255 -0.000123064 12 7 -0.000499065 0.000563137 -0.000423309 13 1 -0.000124445 -0.000501101 0.000039137 14 1 0.000835089 0.000022074 0.000113190 15 1 -0.000527413 0.000161580 -0.000173016 16 1 0.000236603 0.000353688 0.000438143 17 1 0.000318147 -0.000160605 -0.000030644 18 1 -0.000177613 0.000053782 0.000047768 ------------------------------------------------------------------- Cartesian Forces: Max 0.003621166 RMS 0.000789410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002063413 RMS 0.000392844 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -5.11D-04 DEPred=-3.92D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 1.4270D+00 6.1566D-01 Trust test= 1.30D+00 RLast= 2.05D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00320 0.00630 0.00856 0.01828 0.02044 Eigenvalues --- 0.02259 0.02427 0.03099 0.04132 0.04518 Eigenvalues --- 0.04733 0.05472 0.05765 0.06195 0.07753 Eigenvalues --- 0.08848 0.08917 0.09428 0.09931 0.12530 Eigenvalues --- 0.12887 0.15455 0.15970 0.16008 0.16062 Eigenvalues --- 0.21754 0.21915 0.22739 0.24042 0.26677 Eigenvalues --- 0.29011 0.32013 0.32022 0.32027 0.32036 Eigenvalues --- 0.32194 0.32584 0.33219 0.33390 0.38018 Eigenvalues --- 0.39549 0.42715 0.44326 0.44377 0.48931 Eigenvalues --- 0.55944 0.57284 0.74125 RFO step: Lambda=-1.26591049D-04 EMin= 3.19888615D-03 Quartic linear search produced a step of 0.37653. Iteration 1 RMS(Cart)= 0.01673499 RMS(Int)= 0.00031370 Iteration 2 RMS(Cart)= 0.00033908 RMS(Int)= 0.00000738 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80934 -0.00011 -0.00156 -0.00005 -0.00161 2.80773 R2 2.92826 -0.00025 0.00112 -0.00055 0.00057 2.92883 R3 2.07672 -0.00030 0.00084 -0.00129 -0.00046 2.07626 R4 2.06663 -0.00017 0.00098 -0.00107 -0.00009 2.06654 R5 2.53955 0.00037 -0.00411 0.00195 -0.00216 2.53739 R6 2.71530 0.00139 0.01050 0.00147 0.01196 2.72726 R7 2.80447 -0.00206 0.00263 -0.00461 -0.00196 2.80251 R8 2.04124 -0.00040 0.00144 -0.00179 -0.00036 2.04088 R9 2.86710 0.00012 0.00586 -0.00006 0.00580 2.87290 R10 1.95322 -0.00090 -0.00028 -0.00012 -0.00040 1.95282 R11 1.95316 -0.00092 -0.00016 -0.00036 -0.00052 1.95264 R12 2.37938 -0.00007 -0.00398 0.00120 -0.00278 2.37661 R13 2.04913 -0.00034 0.00121 -0.00142 -0.00021 2.04892 R14 2.75175 0.00028 -0.00122 0.00121 -0.00001 2.75174 R15 2.07295 -0.00048 0.00054 -0.00179 -0.00125 2.07170 R16 2.08585 -0.00010 0.00017 -0.00060 -0.00043 2.08542 R17 1.92627 -0.00025 -0.00005 -0.00059 -0.00064 1.92563 R18 1.92363 -0.00025 0.00016 -0.00075 -0.00058 1.92305 A1 1.97157 0.00014 0.00014 0.00140 0.00154 1.97312 A2 1.88287 0.00001 0.00069 -0.00050 0.00019 1.88306 A3 1.92495 -0.00007 0.00077 0.00015 0.00092 1.92586 A4 1.90147 -0.00009 -0.00057 -0.00068 -0.00125 1.90021 A5 1.89985 0.00006 -0.00126 0.00140 0.00013 1.89998 A6 1.88087 -0.00007 0.00025 -0.00197 -0.00172 1.87915 A7 2.25944 0.00083 0.00621 0.00223 0.00844 2.26788 A8 2.09078 -0.00026 -0.00394 -0.00081 -0.00475 2.08603 A9 1.93284 -0.00056 -0.00226 -0.00140 -0.00366 1.92918 A10 1.87262 0.00070 0.00376 0.00172 0.00549 1.87811 A11 2.33576 -0.00096 0.00035 -0.00527 -0.00493 2.33083 A12 2.07480 0.00025 -0.00411 0.00354 -0.00057 2.07422 A13 1.77403 0.00014 -0.00280 0.00016 -0.00264 1.77140 A14 1.97327 -0.00026 -0.00149 -0.00203 -0.00354 1.96973 A15 1.96985 -0.00005 -0.00085 0.00043 -0.00043 1.96942 A16 1.94413 -0.00003 0.00098 -0.00043 0.00052 1.94465 A17 1.94356 -0.00004 0.00026 -0.00011 0.00013 1.94369 A18 1.86092 0.00023 0.00366 0.00183 0.00549 1.86641 A19 1.94044 0.00036 0.00165 0.00067 0.00232 1.94275 A20 2.07172 0.00002 -0.00402 0.00111 -0.00292 2.06880 A21 2.27103 -0.00038 0.00239 -0.00178 0.00060 2.27163 A22 1.90483 -0.00063 -0.00035 -0.00114 -0.00151 1.90332 A23 1.88834 0.00009 -0.00008 0.00059 0.00050 1.88885 A24 1.89658 -0.00007 0.00119 -0.00244 -0.00125 1.89533 A25 1.90717 -0.00022 0.00078 -0.00120 -0.00044 1.90673 A26 1.88631 -0.00013 0.00119 -0.00220 -0.00101 1.88530 A27 2.01117 0.00036 -0.00471 0.00720 0.00249 2.01366 A28 1.87159 -0.00004 0.00196 -0.00246 -0.00051 1.87108 A29 1.92986 0.00009 0.00076 0.00166 0.00241 1.93227 A30 1.92549 0.00003 0.00117 0.00037 0.00153 1.92702 A31 1.85649 0.00008 -0.00043 0.00252 0.00208 1.85856 D1 1.96817 0.00015 0.01034 0.01276 0.02311 1.99127 D2 -1.15509 0.00013 0.00959 0.01128 0.02087 -1.13422 D3 -2.21228 0.00013 0.01019 0.01244 0.02263 -2.18965 D4 0.94765 0.00011 0.00943 0.01096 0.02039 0.96805 D5 -0.16222 0.00002 0.01131 0.00986 0.02118 -0.14105 D6 2.99771 -0.00001 0.01056 0.00838 0.01894 3.01665 D7 -3.09930 0.00016 -0.00633 0.00018 -0.00615 -3.10545 D8 -1.05522 0.00001 -0.00432 -0.00343 -0.00776 -1.06298 D9 0.98169 -0.00021 -0.00090 -0.00841 -0.00931 0.97238 D10 1.09179 0.00012 -0.00689 0.00038 -0.00651 1.08528 D11 3.13586 -0.00003 -0.00489 -0.00323 -0.00812 3.12774 D12 -1.11041 -0.00025 -0.00147 -0.00821 -0.00967 -1.12008 D13 -0.95488 0.00021 -0.00616 0.00234 -0.00383 -0.95871 D14 1.08919 0.00007 -0.00416 -0.00127 -0.00544 1.08376 D15 3.12611 -0.00015 -0.00074 -0.00625 -0.00699 3.11912 D16 -3.12787 -0.00001 -0.00161 -0.00105 -0.00267 -3.13054 D17 0.01691 0.00002 0.00095 0.00075 0.00169 0.01860 D18 -0.00329 0.00001 -0.00093 0.00032 -0.00062 -0.00391 D19 3.14149 0.00004 0.00162 0.00212 0.00374 -3.13796 D20 3.12962 0.00006 0.00160 0.00133 0.00291 3.13253 D21 0.00316 0.00003 0.00088 0.00007 0.00095 0.00412 D22 0.00224 -0.00004 0.00065 -0.00053 0.00013 0.00236 D23 -2.08347 0.00003 0.00192 0.00086 0.00277 -2.08070 D24 2.08564 -0.00003 -0.00115 -0.00036 -0.00150 2.08414 D25 3.14120 -0.00007 -0.00146 -0.00203 -0.00349 3.13771 D26 1.05549 0.00000 -0.00019 -0.00064 -0.00084 1.05465 D27 -1.05858 -0.00006 -0.00326 -0.00186 -0.00511 -1.06369 D28 -0.00036 0.00006 -0.00012 0.00060 0.00049 0.00013 D29 -3.14045 0.00008 -0.00313 0.00210 -0.00101 -3.14147 D30 2.10590 -0.00018 -0.00304 -0.00189 -0.00493 2.10097 D31 -1.03419 -0.00016 -0.00604 -0.00040 -0.00643 -1.04063 D32 -2.10234 0.00006 0.00238 0.00006 0.00244 -2.09990 D33 1.04076 0.00008 -0.00063 0.00156 0.00094 1.04170 D34 -0.00155 -0.00005 -0.00042 -0.00044 -0.00086 -0.00242 D35 3.13832 -0.00008 0.00298 -0.00215 0.00086 3.13918 D36 -1.24996 -0.00034 -0.02615 -0.03388 -0.06003 -1.30998 D37 2.98443 -0.00051 -0.02679 -0.03822 -0.06501 2.91942 D38 2.98254 -0.00023 -0.02815 -0.03012 -0.05827 2.92428 D39 0.93375 -0.00040 -0.02879 -0.03446 -0.06325 0.87049 D40 0.89004 -0.00031 -0.02848 -0.03001 -0.05848 0.83156 D41 -1.15876 -0.00048 -0.02912 -0.03435 -0.06347 -1.22223 Item Value Threshold Converged? Maximum Force 0.002063 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.083568 0.001800 NO RMS Displacement 0.016698 0.001200 NO Predicted change in Energy=-1.018000D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064155 -0.025496 -0.022276 2 6 0 0.132147 0.006381 1.461612 3 6 0 1.199939 0.036102 2.275155 4 7 0 0.700076 0.043771 3.671376 5 6 0 -0.804298 0.009666 3.454740 6 7 0 -1.089347 -0.012267 2.230020 7 1 0 -1.452767 0.007541 4.323681 8 1 0 0.986840 0.886778 4.195771 9 1 0 1.020507 -0.773395 4.216591 10 1 0 2.265896 0.059726 2.103240 11 6 0 -0.529637 -1.346384 -0.574327 12 7 0 -0.501675 -1.285314 -2.028938 13 1 0 -1.233962 -0.668589 -2.377880 14 1 0 -0.684308 -2.204190 -2.426291 15 1 0 0.111524 -2.177244 -0.257390 16 1 0 -1.524647 -1.512885 -0.127033 17 1 0 -0.567268 0.812073 -0.349309 18 1 0 1.059081 0.121518 -0.451691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485787 0.000000 3 C 2.563589 1.342727 0.000000 4 N 3.748634 2.281884 1.483022 0.000000 5 C 3.584004 2.202157 2.325744 1.520275 0.000000 6 N 2.530529 1.443206 2.290241 2.298408 1.257645 7 H 4.603204 3.271604 3.351734 2.249788 1.084240 8 H 4.413107 2.996869 2.111357 1.033386 2.127588 9 H 4.409303 2.997857 2.111079 1.033294 2.126856 10 H 3.061493 2.228770 1.079989 2.216099 3.354869 11 C 1.549869 2.532386 3.608635 4.633650 4.260010 12 N 2.435980 3.775466 4.813195 5.975303 5.642630 13 H 2.765420 4.130803 5.298226 6.390732 5.887621 14 H 3.329594 4.546319 5.538311 6.644651 6.285068 15 H 2.165073 2.779139 3.535156 4.551318 4.404680 16 H 2.178898 2.752623 3.948827 4.669099 3.958050 17 H 1.098712 2.101846 3.257754 4.285132 3.894974 18 H 1.093567 2.129129 2.731817 4.139397 4.329537 6 7 8 9 10 6 N 0.000000 7 H 2.125061 0.000000 8 H 2.997167 2.596363 0.000000 9 H 2.996208 2.595846 1.660645 0.000000 10 H 3.358408 4.331459 2.588182 2.590625 0.000000 11 C 3.155552 5.164859 5.480926 5.067954 4.118436 12 N 4.483829 6.552237 6.758747 6.448700 5.152036 13 H 4.656652 6.739135 7.110838 6.969983 5.732354 14 H 5.162346 7.144537 7.496568 7.005815 5.860518 15 H 3.509476 5.310979 5.475861 4.776353 3.901016 16 H 2.827904 4.703798 5.545502 5.088392 4.670701 17 H 2.757723 4.823714 4.804018 5.087453 3.822020 18 H 3.438781 5.396902 4.710599 4.753442 2.826286 11 12 13 14 15 11 C 0.000000 12 N 1.456160 0.000000 13 H 2.051410 1.018997 0.000000 14 H 2.046833 1.017633 1.631728 0.000000 15 H 1.096296 2.076038 2.929651 2.310456 0.000000 16 H 1.103558 2.171521 2.421496 2.543749 1.770712 17 H 2.170480 2.687841 2.598449 3.664068 3.066793 18 H 2.166518 2.627327 3.097180 3.513883 2.493978 16 17 18 16 H 0.000000 17 H 2.524165 0.000000 18 H 3.074464 1.769847 0.000000 Stoichiometry C5H10N3(1+) Framework group C1[X(C5H10N3)] 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 1.106546 0.408160 -0.580777 2 6 0 -0.335543 0.229431 -0.270943 3 6 0 -1.268847 1.141605 0.044964 4 7 0 -2.543869 0.418906 0.271634 5 6 0 -2.123577 -1.021300 0.025876 6 7 0 -0.903388 -1.097367 -0.269121 7 1 0 -2.869676 -1.802125 0.121915 8 1 0 -3.291609 0.710183 -0.379464 9 1 0 -2.911976 0.545519 1.228798 10 1 0 -1.253995 2.216639 0.147228 11 6 0 2.038813 -0.234891 0.477267 12 7 0 3.417148 0.043718 0.099149 13 1 0 3.701387 -0.542419 -0.684437 14 1 0 4.047233 -0.175819 0.867507 15 1 0 1.849798 0.242377 1.445953 16 1 0 1.784658 -1.303397 0.584697 17 1 0 1.302304 -0.057098 -1.556677 18 1 0 1.348287 1.471304 -0.665480 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1484395 1.0254396 0.9380243 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.1007570254 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= 140 RedAO= T EigKep= 1.49D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/514266/Gau-22345.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999991 -0.004037 0.000129 -0.000916 Ang= -0.47 deg. 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. 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) = -360.495407639 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0097 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 0.000223649 -0.000180747 0.000024240 2 6 -0.001656741 0.000036758 -0.000057303 3 6 0.000722438 0.000114519 0.002961704 4 7 0.000221961 -0.000062516 -0.001576001 5 6 0.001028859 -0.000020518 0.001727109 6 7 0.000520740 -0.000068837 -0.001580343 7 1 -0.000052771 0.000066149 -0.000311598 8 1 -0.000271863 -0.000758892 -0.000341107 9 1 -0.000284823 0.000754389 -0.000326237 10 1 -0.000282112 0.000006078 -0.000455625 11 6 0.000090393 -0.000258121 -0.000160849 12 7 -0.000644058 0.000371894 -0.000190192 13 1 0.000000778 -0.000298031 0.000001893 14 1 0.000529730 0.000069877 0.000122168 15 1 -0.000321208 -0.000065866 0.000012246 16 1 0.000170943 0.000252304 0.000066576 17 1 0.000152265 -0.000015273 -0.000010970 18 1 -0.000148179 0.000056833 0.000094287 ------------------------------------------------------------------- Cartesian Forces: Max 0.002961704 RMS 0.000676973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001758383 RMS 0.000333359 Search for a local minimum. Step number 6 out of a maximum of 100 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 3 4 5 6 DE= -1.37D-04 DEPred=-1.02D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 1.4270D+00 4.8812D-01 Trust test= 1.35D+00 RLast= 1.63D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00307 0.00397 0.00834 0.01825 0.02044 Eigenvalues --- 0.02265 0.02424 0.03095 0.04118 0.04472 Eigenvalues --- 0.04723 0.05464 0.05770 0.06220 0.07945 Eigenvalues --- 0.08832 0.08957 0.09458 0.09908 0.12525 Eigenvalues --- 0.12891 0.15549 0.15885 0.16010 0.16034 Eigenvalues --- 0.21807 0.21912 0.23961 0.24255 0.28259 Eigenvalues --- 0.29195 0.32017 0.32026 0.32032 0.32066 Eigenvalues --- 0.32182 0.32628 0.33229 0.33381 0.39057 Eigenvalues --- 0.39585 0.42815 0.44328 0.44378 0.45876 Eigenvalues --- 0.55796 0.61070 0.75502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-8.56250904D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.79138 -0.79138 Iteration 1 RMS(Cart)= 0.01280719 RMS(Int)= 0.00020687 Iteration 2 RMS(Cart)= 0.00022860 RMS(Int)= 0.00000498 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80773 0.00004 -0.00127 0.00064 -0.00063 2.80710 R2 2.92883 0.00006 0.00045 0.00050 0.00095 2.92977 R3 2.07626 -0.00010 -0.00036 0.00034 -0.00003 2.07624 R4 2.06654 -0.00016 -0.00007 -0.00016 -0.00024 2.06631 R5 2.53739 0.00100 -0.00171 0.00222 0.00051 2.53790 R6 2.72726 -0.00110 0.00947 -0.00592 0.00355 2.73081 R7 2.80251 -0.00176 -0.00155 -0.00349 -0.00504 2.79746 R8 2.04088 -0.00021 -0.00028 0.00013 -0.00015 2.04073 R9 2.87290 -0.00065 0.00459 -0.00395 0.00064 2.87354 R10 1.95282 -0.00087 -0.00032 -0.00153 -0.00185 1.95097 R11 1.95264 -0.00086 -0.00041 -0.00142 -0.00183 1.95081 R12 2.37661 0.00101 -0.00220 0.00231 0.00011 2.37672 R13 2.04892 -0.00022 -0.00017 -0.00011 -0.00028 2.04864 R14 2.75174 0.00007 -0.00001 -0.00031 -0.00032 2.75143 R15 2.07170 -0.00013 -0.00099 0.00061 -0.00039 2.07131 R16 2.08542 -0.00017 -0.00034 -0.00037 -0.00071 2.08471 R17 1.92563 -0.00018 -0.00051 -0.00017 -0.00068 1.92494 R18 1.92305 -0.00021 -0.00046 -0.00023 -0.00069 1.92236 A1 1.97312 0.00019 0.00122 0.00061 0.00183 1.97494 A2 1.88306 -0.00005 0.00015 -0.00036 -0.00022 1.88284 A3 1.92586 -0.00010 0.00072 -0.00086 -0.00014 1.92572 A4 1.90021 -0.00005 -0.00099 0.00048 -0.00051 1.89970 A5 1.89998 0.00004 0.00011 0.00050 0.00061 1.90059 A6 1.87915 -0.00003 -0.00136 -0.00040 -0.00176 1.87739 A7 2.26788 -0.00013 0.00668 -0.00374 0.00294 2.27081 A8 2.08603 0.00014 -0.00376 0.00254 -0.00122 2.08482 A9 1.92918 -0.00001 -0.00290 0.00120 -0.00170 1.92748 A10 1.87811 0.00002 0.00434 -0.00236 0.00199 1.88009 A11 2.33083 -0.00051 -0.00390 -0.00141 -0.00531 2.32552 A12 2.07422 0.00050 -0.00045 0.00377 0.00331 2.07753 A13 1.77140 0.00040 -0.00209 0.00260 0.00052 1.77192 A14 1.96973 -0.00007 -0.00280 0.00184 -0.00097 1.96877 A15 1.96942 -0.00002 -0.00034 0.00084 0.00050 1.96992 A16 1.94465 -0.00016 0.00042 -0.00112 -0.00072 1.94394 A17 1.94369 -0.00013 0.00010 -0.00074 -0.00063 1.94306 A18 1.86641 -0.00002 0.00435 -0.00317 0.00117 1.86759 A19 1.94275 -0.00011 0.00183 -0.00166 0.00017 1.94293 A20 2.06880 0.00028 -0.00231 0.00293 0.00062 2.06942 A21 2.27163 -0.00018 0.00048 -0.00128 -0.00080 2.27083 A22 1.90332 -0.00030 -0.00119 0.00022 -0.00098 1.90234 A23 1.88885 0.00004 0.00040 0.00027 0.00066 1.88951 A24 1.89533 0.00002 -0.00099 0.00175 0.00075 1.89608 A25 1.90673 -0.00010 -0.00034 -0.00055 -0.00089 1.90584 A26 1.88530 0.00001 -0.00080 0.00196 0.00116 1.88646 A27 2.01366 0.00007 0.00197 -0.00293 -0.00096 2.01270 A28 1.87108 -0.00004 -0.00040 -0.00020 -0.00061 1.87047 A29 1.93227 0.00013 0.00191 0.00099 0.00289 1.93517 A30 1.92702 -0.00004 0.00121 -0.00015 0.00105 1.92807 A31 1.85856 0.00006 0.00164 0.00068 0.00230 1.86087 D1 1.99127 0.00008 0.01829 -0.00141 0.01688 2.00815 D2 -1.13422 0.00006 0.01652 -0.00148 0.01504 -1.11918 D3 -2.18965 0.00010 0.01791 -0.00068 0.01723 -2.17242 D4 0.96805 0.00008 0.01614 -0.00075 0.01539 0.98344 D5 -0.14105 -0.00003 0.01676 -0.00186 0.01490 -0.12615 D6 3.01665 -0.00004 0.01499 -0.00193 0.01306 3.02971 D7 -3.10545 -0.00001 -0.00487 -0.00320 -0.00807 -3.11352 D8 -1.06298 0.00004 -0.00614 0.00021 -0.00593 -1.06891 D9 0.97238 -0.00005 -0.00737 0.00065 -0.00672 0.96566 D10 1.08528 -0.00003 -0.00515 -0.00345 -0.00861 1.07667 D11 3.12774 0.00002 -0.00643 -0.00004 -0.00647 3.12128 D12 -1.12008 -0.00008 -0.00766 0.00039 -0.00726 -1.12734 D13 -0.95871 0.00002 -0.00303 -0.00352 -0.00655 -0.96526 D14 1.08376 0.00006 -0.00430 -0.00011 -0.00441 1.07935 D15 3.11912 -0.00003 -0.00553 0.00032 -0.00521 3.11391 D16 -3.13054 -0.00002 -0.00211 -0.00047 -0.00258 -3.13312 D17 0.01860 -0.00000 0.00134 -0.00090 0.00042 0.01901 D18 -0.00391 -0.00000 -0.00049 -0.00039 -0.00088 -0.00479 D19 -3.13796 0.00001 0.00296 -0.00082 0.00212 -3.13584 D20 3.13253 0.00002 0.00230 -0.00006 0.00223 3.13475 D21 0.00412 0.00001 0.00076 -0.00007 0.00069 0.00480 D22 0.00236 -0.00000 0.00010 0.00061 0.00072 0.00308 D23 -2.08070 -0.00003 0.00219 -0.00049 0.00171 -2.07899 D24 2.08414 0.00007 -0.00119 0.00169 0.00051 2.08465 D25 3.13771 -0.00002 -0.00276 0.00095 -0.00182 3.13589 D26 1.05465 -0.00005 -0.00067 -0.00015 -0.00083 1.05382 D27 -1.06369 0.00005 -0.00405 0.00203 -0.00203 -1.06572 D28 0.00013 0.00001 0.00039 -0.00070 -0.00031 -0.00018 D29 -3.14147 0.00004 -0.00080 0.00127 0.00047 -3.14099 D30 2.10097 0.00009 -0.00390 0.00243 -0.00148 2.09949 D31 -1.04063 0.00012 -0.00509 0.00440 -0.00069 -1.04132 D32 -2.09990 -0.00013 0.00193 -0.00283 -0.00089 -2.10079 D33 1.04170 -0.00010 0.00074 -0.00086 -0.00011 1.04158 D34 -0.00242 -0.00001 -0.00068 0.00049 -0.00019 -0.00261 D35 3.13918 -0.00005 0.00068 -0.00177 -0.00109 3.13809 D36 -1.30998 -0.00012 -0.04750 0.00151 -0.04599 -1.35598 D37 2.91942 -0.00026 -0.05145 0.00015 -0.05130 2.86812 D38 2.92428 -0.00017 -0.04611 -0.00176 -0.04787 2.87641 D39 0.87049 -0.00030 -0.05006 -0.00311 -0.05317 0.81732 D40 0.83156 -0.00017 -0.04628 -0.00104 -0.04731 0.78425 D41 -1.22223 -0.00030 -0.05023 -0.00239 -0.05262 -1.27485 Item Value Threshold Converged? Maximum Force 0.001758 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.064787 0.001800 NO RMS Displacement 0.012791 0.001200 NO Predicted change in Energy=-4.352225D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072290 -0.028536 -0.021104 2 6 0 0.138049 0.003117 1.462554 3 6 0 1.202357 0.038449 2.280874 4 7 0 0.700033 0.046403 3.673373 5 6 0 -0.804091 0.004853 3.453951 6 7 0 -1.086975 -0.020382 2.228733 7 1 0 -1.454634 0.001783 4.321155 8 1 0 0.981032 0.891707 4.195263 9 1 0 1.022257 -0.767389 4.220743 10 1 0 2.267905 0.068380 2.107911 11 6 0 -0.535320 -1.342289 -0.576540 12 7 0 -0.513593 -1.275868 -2.030855 13 1 0 -1.268246 -0.686663 -2.378638 14 1 0 -0.657654 -2.199806 -2.431375 15 1 0 0.098296 -2.180562 -0.264693 16 1 0 -1.529903 -1.500721 -0.126301 17 1 0 -0.548768 0.816271 -0.349318 18 1 0 1.069218 0.109045 -0.448680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485452 0.000000 3 C 2.565276 1.342999 0.000000 4 N 3.748179 2.281539 1.480354 0.000000 5 C 3.584016 2.203019 2.324451 1.520612 0.000000 6 N 2.530954 1.445083 2.290681 2.298879 1.257704 7 H 4.603002 3.272345 3.350178 2.250378 1.084093 8 H 4.410262 2.994647 2.107586 1.032409 2.126668 9 H 4.409264 2.997183 2.108294 1.032327 2.126000 10 H 3.059874 2.226439 1.079910 2.215712 3.354552 11 C 1.550370 2.534058 3.618117 4.638570 4.258156 12 N 2.436841 3.776817 4.823165 5.979925 5.639834 13 H 2.790723 4.148279 5.323600 6.406119 5.891751 14 H 3.325152 4.544084 5.538476 6.645052 6.286416 15 H 2.165924 2.784495 3.552868 4.563970 4.406660 16 H 2.178398 2.751009 3.953325 4.669447 3.951172 17 H 1.098698 2.101385 3.254129 4.281851 3.897236 18 H 1.093442 2.128641 2.733710 4.139027 4.330204 6 7 8 9 10 6 N 0.000000 7 H 2.124593 0.000000 8 H 2.995963 2.596205 0.000000 9 H 2.995827 2.595515 1.659804 0.000000 10 H 3.358228 4.331302 2.586686 2.591178 0.000000 11 C 3.149813 5.161307 5.482715 5.076463 4.129690 12 N 4.477622 6.547212 6.759943 6.457543 5.164602 13 H 4.658826 6.737650 7.125074 6.986040 5.762255 14 H 5.162443 7.146946 7.493669 7.008894 5.857361 15 H 3.505484 5.310765 5.487191 4.792692 3.923543 16 H 2.816696 4.695002 5.541157 5.093926 4.677299 17 H 2.763332 4.826728 4.795748 5.085426 3.811950 18 H 3.440124 5.397467 4.710259 4.751194 2.823944 11 12 13 14 15 11 C 0.000000 12 N 1.455993 0.000000 13 H 2.052946 1.018635 0.000000 14 H 2.047123 1.017267 1.632546 0.000000 15 H 1.096092 2.076586 2.927104 2.294851 0.000000 16 H 1.103183 2.170431 2.409186 2.561817 1.769849 17 H 2.170529 2.684371 2.625757 3.666543 3.067061 18 H 2.167316 2.631834 3.133948 3.499137 2.493760 16 17 18 16 H 0.000000 17 H 2.526028 0.000000 18 H 3.074199 1.768593 0.000000 Stoichiometry C5H10N3(1+) Framework group C1[X(C5H10N3)] 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 1.105298 0.420603 -0.572838 2 6 0 -0.336272 0.235589 -0.265897 3 6 0 -1.276998 1.140934 0.048799 4 7 0 -2.547202 0.413120 0.268605 5 6 0 -2.119686 -1.025226 0.022327 6 7 0 -0.898030 -1.095834 -0.268172 7 1 0 -2.862371 -1.809676 0.113522 8 1 0 -3.292014 0.701627 -0.385527 9 1 0 -2.919816 0.535825 1.223488 10 1 0 -1.264588 2.215981 0.150407 11 6 0 2.040813 -0.238508 0.473122 12 7 0 3.418396 0.038970 0.092089 13 1 0 3.713226 -0.567933 -0.671037 14 1 0 4.046897 -0.145911 0.870316 15 1 0 1.857528 0.225887 1.448910 16 1 0 1.783525 -1.307106 0.567533 17 1 0 1.300990 -0.027925 -1.556537 18 1 0 1.345555 1.485091 -0.641814 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1561069 1.0250799 0.9368535 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.0677549541 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= 140 RedAO= T EigKep= 1.49D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/514266/Gau-22345.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 -0.002471 0.000036 -0.000597 Ang= -0.29 deg. 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. 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) = -360.495466253 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0097 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 0.000385179 -0.000036200 -0.000008078 2 6 -0.002476673 -0.000023219 0.000839719 3 6 0.000905657 0.000109337 0.001125778 4 7 -0.000524937 -0.000056381 -0.001487112 5 6 0.000813399 0.000024764 0.001345860 6 7 0.001322580 -0.000001184 -0.001761245 7 1 -0.000017926 0.000029324 -0.000152567 8 1 -0.000060696 -0.000210002 0.000187826 9 1 -0.000012896 0.000217967 0.000150888 10 1 -0.000150810 -0.000044902 -0.000140997 11 6 -0.000021211 -0.000151647 -0.000130602 12 7 -0.000357311 0.000123721 -0.000130622 13 1 0.000040768 -0.000151974 0.000040462 14 1 0.000270288 0.000067581 0.000032067 15 1 -0.000162817 0.000013678 0.000026779 16 1 0.000093589 0.000122067 0.000030053 17 1 0.000027347 -0.000070528 -0.000027643 18 1 -0.000073530 0.000037597 0.000059435 ------------------------------------------------------------------- Cartesian Forces: Max 0.002476673 RMS 0.000600939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001751063 RMS 0.000264474 Search for a local minimum. Step number 7 out of a maximum of 100 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 4 5 6 7 DE= -5.86D-05 DEPred=-4.35D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 1.4270D+00 3.8983D-01 Trust test= 1.35D+00 RLast= 1.30D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00270 0.00338 0.00827 0.01824 0.02044 Eigenvalues --- 0.02260 0.02425 0.03094 0.04103 0.04423 Eigenvalues --- 0.04760 0.05455 0.05753 0.06220 0.08022 Eigenvalues --- 0.08851 0.08997 0.09463 0.09924 0.12553 Eigenvalues --- 0.12897 0.14882 0.15924 0.16011 0.16030 Eigenvalues --- 0.21814 0.21905 0.24032 0.24633 0.28260 Eigenvalues --- 0.29210 0.32015 0.32026 0.32031 0.32047 Eigenvalues --- 0.32187 0.32621 0.33217 0.33399 0.38103 Eigenvalues --- 0.39541 0.42492 0.44261 0.44335 0.45363 Eigenvalues --- 0.55084 0.62336 0.74261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-3.52580972D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.65465 -0.68720 0.03254 Iteration 1 RMS(Cart)= 0.00760167 RMS(Int)= 0.00008969 Iteration 2 RMS(Cart)= 0.00009388 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80710 0.00010 -0.00036 0.00051 0.00015 2.80724 R2 2.92977 0.00008 0.00060 -0.00008 0.00052 2.93029 R3 2.07624 -0.00006 -0.00000 -0.00015 -0.00016 2.07608 R4 2.06631 -0.00009 -0.00015 -0.00005 -0.00020 2.06611 R5 2.53790 0.00074 0.00041 0.00106 0.00147 2.53937 R6 2.73081 -0.00175 0.00193 -0.00392 -0.00199 2.72883 R7 2.79746 -0.00076 -0.00324 -0.00099 -0.00423 2.79323 R8 2.04073 -0.00013 -0.00009 -0.00024 -0.00033 2.04041 R9 2.87354 -0.00068 0.00023 -0.00222 -0.00199 2.87155 R10 1.95097 -0.00009 -0.00119 0.00092 -0.00027 1.95070 R11 1.95081 -0.00010 -0.00118 0.00090 -0.00028 1.95054 R12 2.37672 0.00085 0.00016 0.00103 0.00119 2.37790 R13 2.04864 -0.00011 -0.00017 -0.00016 -0.00033 2.04831 R14 2.75143 0.00006 -0.00021 0.00018 -0.00003 2.75140 R15 2.07131 -0.00010 -0.00021 -0.00027 -0.00048 2.07084 R16 2.08471 -0.00009 -0.00045 -0.00002 -0.00047 2.08424 R17 1.92494 -0.00013 -0.00043 -0.00021 -0.00064 1.92430 R18 1.92236 -0.00011 -0.00043 -0.00011 -0.00054 1.92181 A1 1.97494 0.00016 0.00114 0.00042 0.00156 1.97650 A2 1.88284 -0.00000 -0.00015 0.00035 0.00020 1.88305 A3 1.92572 -0.00009 -0.00012 -0.00026 -0.00038 1.92534 A4 1.89970 -0.00010 -0.00029 -0.00093 -0.00122 1.89848 A5 1.90059 0.00002 0.00039 0.00034 0.00073 1.90132 A6 1.87739 0.00001 -0.00110 0.00005 -0.00105 1.87634 A7 2.27081 -0.00046 0.00165 -0.00257 -0.00092 2.26989 A8 2.08482 0.00025 -0.00064 0.00168 0.00104 2.08586 A9 1.92748 0.00021 -0.00099 0.00089 -0.00010 1.92738 A10 1.88009 -0.00022 0.00112 -0.00137 -0.00025 1.87985 A11 2.32552 -0.00006 -0.00332 0.00040 -0.00292 2.32259 A12 2.07753 0.00028 0.00218 0.00099 0.00317 2.08070 A13 1.77192 0.00018 0.00042 0.00090 0.00133 1.77324 A14 1.96877 0.00008 -0.00052 0.00129 0.00077 1.96954 A15 1.96992 0.00005 0.00034 0.00081 0.00115 1.97107 A16 1.94394 -0.00010 -0.00049 -0.00063 -0.00112 1.94282 A17 1.94306 -0.00006 -0.00042 -0.00007 -0.00049 1.94256 A18 1.86759 -0.00013 0.00059 -0.00213 -0.00154 1.86604 A19 1.94293 -0.00014 0.00004 -0.00053 -0.00049 1.94244 A20 2.06942 0.00018 0.00050 0.00103 0.00153 2.07096 A21 2.27083 -0.00004 -0.00054 -0.00050 -0.00105 2.26979 A22 1.90234 -0.00003 -0.00059 0.00011 -0.00049 1.90186 A23 1.88951 0.00002 0.00042 0.00023 0.00064 1.89015 A24 1.89608 -0.00002 0.00054 -0.00072 -0.00018 1.89590 A25 1.90584 -0.00004 -0.00057 -0.00005 -0.00062 1.90522 A26 1.88646 0.00003 0.00079 -0.00000 0.00078 1.88724 A27 2.01270 0.00003 -0.00071 0.00070 -0.00000 2.01270 A28 1.87047 -0.00002 -0.00038 -0.00025 -0.00063 1.86984 A29 1.93517 0.00002 0.00182 -0.00024 0.00157 1.93674 A30 1.92807 0.00005 0.00064 0.00082 0.00145 1.92952 A31 1.86087 0.00003 0.00144 0.00042 0.00185 1.86271 D1 2.00815 0.00004 0.01030 -0.00165 0.00864 2.01679 D2 -1.11918 0.00003 0.00917 -0.00172 0.00744 -1.11174 D3 -2.17242 0.00001 0.01054 -0.00231 0.00823 -2.16419 D4 0.98344 0.00000 0.00941 -0.00238 0.00703 0.99047 D5 -0.12615 -0.00003 0.00907 -0.00220 0.00687 -0.11928 D6 3.02971 -0.00003 0.00794 -0.00227 0.00567 3.03538 D7 -3.11352 0.00001 -0.00508 0.00199 -0.00309 -3.11661 D8 -1.06891 0.00003 -0.00363 0.00172 -0.00191 -1.07081 D9 0.96566 -0.00002 -0.00410 0.00099 -0.00311 0.96255 D10 1.07667 -0.00002 -0.00542 0.00192 -0.00350 1.07316 D11 3.12128 0.00001 -0.00397 0.00165 -0.00232 3.11896 D12 -1.12734 -0.00005 -0.00444 0.00092 -0.00352 -1.13086 D13 -0.96526 0.00002 -0.00417 0.00219 -0.00197 -0.96723 D14 1.07935 0.00004 -0.00271 0.00192 -0.00079 1.07856 D15 3.11391 -0.00001 -0.00318 0.00119 -0.00199 3.11192 D16 -3.13312 -0.00000 -0.00160 0.00046 -0.00114 -3.13426 D17 0.01901 -0.00002 0.00022 -0.00101 -0.00080 0.01821 D18 -0.00479 0.00001 -0.00055 0.00053 -0.00002 -0.00481 D19 -3.13584 -0.00001 0.00127 -0.00094 0.00032 -3.13551 D20 3.13475 -0.00000 0.00136 -0.00025 0.00111 3.13587 D21 0.00480 -0.00000 0.00042 -0.00027 0.00014 0.00495 D22 0.00308 -0.00001 0.00047 -0.00055 -0.00009 0.00299 D23 -2.07899 -0.00003 0.00103 -0.00095 0.00008 -2.07891 D24 2.08465 0.00005 0.00038 0.00028 0.00067 2.08532 D25 3.13589 0.00000 -0.00108 0.00067 -0.00041 3.13548 D26 1.05382 -0.00002 -0.00052 0.00028 -0.00025 1.05357 D27 -1.06572 0.00006 -0.00116 0.00151 0.00034 -1.06538 D28 -0.00018 0.00000 -0.00022 0.00040 0.00018 0.00000 D29 -3.14099 0.00001 0.00034 0.00050 0.00084 -3.14015 D30 2.09949 0.00015 -0.00081 0.00213 0.00132 2.10081 D31 -1.04132 0.00015 -0.00024 0.00223 0.00198 -1.03934 D32 -2.10079 -0.00013 -0.00067 -0.00103 -0.00170 -2.10249 D33 1.04158 -0.00012 -0.00010 -0.00094 -0.00104 1.04055 D34 -0.00261 -0.00000 -0.00010 -0.00011 -0.00020 -0.00281 D35 3.13809 -0.00001 -0.00074 -0.00022 -0.00096 3.13713 D36 -1.35598 -0.00006 -0.02816 -0.00108 -0.02924 -1.38522 D37 2.86812 -0.00014 -0.03147 -0.00197 -0.03344 2.83468 D38 2.87641 -0.00006 -0.02944 -0.00035 -0.02979 2.84662 D39 0.81732 -0.00014 -0.03275 -0.00124 -0.03399 0.78333 D40 0.78425 -0.00008 -0.02907 -0.00048 -0.02955 0.75470 D41 -1.27485 -0.00016 -0.03238 -0.00137 -0.03375 -1.30860 Item Value Threshold Converged? Maximum Force 0.001751 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.040666 0.001800 NO RMS Displacement 0.007602 0.001200 NO Predicted change in Energy=-1.773238D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075003 -0.030077 -0.019651 2 6 0 0.138660 0.001484 1.464179 3 6 0 1.203131 0.039245 2.283451 4 7 0 0.700543 0.047381 3.673475 5 6 0 -0.802601 0.003315 3.455138 6 7 0 -1.085716 -0.023504 2.229362 7 1 0 -1.453864 0.000619 4.321583 8 1 0 0.979251 0.893197 4.195482 9 1 0 1.023612 -0.764609 4.222741 10 1 0 2.268023 0.071068 2.107886 11 6 0 -0.539736 -1.339548 -0.578116 12 7 0 -0.518666 -1.270553 -2.032307 13 1 0 -1.286292 -0.699609 -2.381167 14 1 0 -0.636134 -2.196803 -2.435434 15 1 0 0.088971 -2.181643 -0.267527 16 1 0 -1.534635 -1.493323 -0.127569 17 1 0 -0.540543 0.818143 -0.349168 18 1 0 1.073246 0.103010 -0.445307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485530 0.000000 3 C 2.565494 1.343775 0.000000 4 N 3.746529 2.280090 1.478116 0.000000 5 C 3.584057 2.202248 2.323166 1.519557 0.000000 6 N 2.530884 1.444032 2.290346 2.298088 1.258332 7 H 4.602683 3.271222 3.348895 2.250266 1.083918 8 H 4.408792 2.993620 2.105995 1.032266 2.124851 9 H 4.408774 2.996616 2.106954 1.032180 2.124612 10 H 3.057120 2.225621 1.079737 2.215542 3.353865 11 C 1.550645 2.535656 3.623151 4.640893 4.259051 12 N 2.437623 3.778302 4.827621 5.981586 5.640515 13 H 2.806805 4.160373 5.338707 6.415933 5.898349 14 H 3.322111 4.543099 5.536307 6.643933 6.290237 15 H 2.165842 2.786991 3.561066 4.568815 4.407628 16 H 2.177996 2.751004 3.956911 4.670945 3.951151 17 H 1.098615 2.101541 3.252348 4.279723 3.899406 18 H 1.093336 2.128354 2.732592 4.135984 4.329228 6 7 8 9 10 6 N 0.000000 7 H 2.124500 0.000000 8 H 2.995005 2.594734 0.000000 9 H 2.995340 2.594847 1.658624 0.000000 10 H 3.357271 4.331035 2.587448 2.592205 0.000000 11 C 3.148333 5.161272 5.484497 5.081618 4.133759 12 N 4.476438 6.546937 6.760985 6.462215 5.167861 13 H 4.664153 6.741309 7.135967 6.996534 5.777430 14 H 5.165819 7.152247 7.491770 7.009796 5.849712 15 H 3.503129 5.310606 5.492330 4.800422 3.932628 16 H 2.813720 4.693968 5.541107 5.099103 4.680255 17 H 2.766660 4.828915 4.792625 5.084687 3.805691 18 H 3.439619 5.396296 4.708519 4.748252 2.819097 11 12 13 14 15 11 C 0.000000 12 N 1.455979 0.000000 13 H 2.053743 1.018298 0.000000 14 H 2.047880 1.016981 1.633169 0.000000 15 H 1.095839 2.076958 2.924936 2.286007 0.000000 16 H 1.102933 2.170218 2.402157 2.574574 1.769031 17 H 2.169804 2.682552 2.643621 3.667635 3.066215 18 H 2.168022 2.634279 3.155815 3.488800 2.494001 16 17 18 16 H 0.000000 17 H 2.525906 0.000000 18 H 3.074130 1.767759 0.000000 Stoichiometry C5H10N3(1+) Framework group C1[X(C5H10N3)] 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 1.104310 0.424793 -0.569090 2 6 0 -0.337166 0.236105 -0.263569 3 6 0 -1.280321 1.140541 0.049778 4 7 0 -2.547733 0.411602 0.266907 5 6 0 -2.119512 -1.025577 0.021559 6 7 0 -0.896663 -1.095127 -0.266891 7 1 0 -2.860908 -1.811265 0.110453 8 1 0 -3.292265 0.698320 -0.388103 9 1 0 -2.923432 0.533304 1.220550 10 1 0 -1.266679 2.215481 0.150514 11 6 0 2.042519 -0.241089 0.470556 12 7 0 3.419481 0.037682 0.088278 13 1 0 3.722521 -0.582583 -0.660300 14 1 0 4.047010 -0.121726 0.872527 15 1 0 1.861058 0.216644 1.449543 16 1 0 1.784620 -1.309816 0.558730 17 1 0 1.300647 -0.016072 -1.556028 18 1 0 1.342847 1.489972 -0.631354 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1653946 1.0246697 0.9361513 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.0862968723 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= 140 RedAO= T EigKep= 1.50D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/514266/Gau-22345.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000684 -0.000011 -0.000197 Ang= -0.08 deg. 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. 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) = -360.495489532 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0097 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 0.000274804 0.000133581 0.000018126 2 6 -0.001634694 -0.000025626 0.000815949 3 6 0.000489736 0.000034232 -0.000374774 4 7 -0.000505151 0.000023500 -0.000366416 5 6 0.000292903 -0.000009171 0.000426200 6 7 0.001107669 0.000036007 -0.000926107 7 1 0.000001231 0.000001618 0.000004175 8 1 0.000017427 -0.000013391 0.000207525 9 1 0.000050489 0.000014241 0.000165721 10 1 0.000003759 -0.000048692 0.000083790 11 6 0.000067307 -0.000181446 -0.000088591 12 7 -0.000173009 0.000078646 0.000045555 13 1 0.000003710 -0.000045727 -0.000008568 14 1 0.000083201 0.000023467 0.000016099 15 1 -0.000040229 -0.000056741 0.000037385 16 1 0.000013231 0.000061777 -0.000064146 17 1 -0.000030418 -0.000013566 -0.000010132 18 1 -0.000021967 -0.000012708 0.000018210 ------------------------------------------------------------------- Cartesian Forces: Max 0.001634694 RMS 0.000353563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001218919 RMS 0.000156860 Search for a local minimum. Step number 8 out of a maximum of 100 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 4 5 6 7 8 DE= -2.33D-05 DEPred=-1.77D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 8.07D-02 DXNew= 1.4270D+00 2.4207D-01 Trust test= 1.31D+00 RLast= 8.07D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00245 0.00332 0.00819 0.01825 0.02043 Eigenvalues --- 0.02251 0.02424 0.03095 0.04093 0.04382 Eigenvalues --- 0.04812 0.05460 0.05743 0.06219 0.07747 Eigenvalues --- 0.08815 0.08947 0.09488 0.09933 0.12591 Eigenvalues --- 0.12866 0.14413 0.15965 0.16039 0.16074 Eigenvalues --- 0.21673 0.21912 0.22177 0.24041 0.26485 Eigenvalues --- 0.29061 0.32014 0.32027 0.32032 0.32033 Eigenvalues --- 0.32221 0.32558 0.33210 0.33452 0.36973 Eigenvalues --- 0.39550 0.42455 0.44276 0.44337 0.47432 Eigenvalues --- 0.53749 0.59081 0.74209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-9.74975785D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.68127 -0.69374 -0.14716 0.15964 Iteration 1 RMS(Cart)= 0.00292770 RMS(Int)= 0.00001451 Iteration 2 RMS(Cart)= 0.00001466 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80724 0.00003 0.00036 -0.00014 0.00023 2.80747 R2 2.93029 0.00014 0.00025 0.00035 0.00061 2.93090 R3 2.07608 0.00001 -0.00003 0.00002 -0.00001 2.07607 R4 2.06611 -0.00003 -0.00012 -0.00002 -0.00014 2.06597 R5 2.53937 0.00021 0.00134 -0.00041 0.00093 2.54030 R6 2.72883 -0.00122 -0.00331 -0.00038 -0.00369 2.72514 R7 2.79323 0.00014 -0.00250 0.00151 -0.00100 2.79224 R8 2.04041 -0.00001 -0.00016 0.00003 -0.00013 2.04028 R9 2.87155 -0.00036 -0.00229 0.00019 -0.00210 2.86945 R10 1.95070 0.00010 -0.00010 0.00033 0.00024 1.95094 R11 1.95054 0.00009 -0.00008 0.00030 0.00021 1.95075 R12 2.37790 0.00030 0.00125 -0.00037 0.00088 2.37879 R13 2.04831 0.00000 -0.00019 0.00011 -0.00008 2.04823 R14 2.75140 -0.00005 -0.00001 -0.00016 -0.00018 2.75122 R15 2.07084 0.00003 -0.00012 0.00012 -0.00000 2.07083 R16 2.08424 -0.00005 -0.00024 -0.00002 -0.00026 2.08398 R17 1.92430 -0.00003 -0.00032 0.00008 -0.00024 1.92406 R18 1.92181 -0.00004 -0.00027 0.00001 -0.00025 1.92156 A1 1.97650 0.00006 0.00079 -0.00018 0.00061 1.97712 A2 1.88305 -0.00000 0.00011 0.00010 0.00021 1.88326 A3 1.92534 -0.00002 -0.00041 0.00014 -0.00026 1.92507 A4 1.89848 -0.00003 -0.00062 0.00006 -0.00057 1.89791 A5 1.90132 -0.00002 0.00047 -0.00041 0.00006 1.90138 A6 1.87634 0.00002 -0.00042 0.00033 -0.00009 1.87624 A7 2.26989 -0.00037 -0.00201 -0.00038 -0.00239 2.26750 A8 2.08586 0.00018 0.00148 0.00019 0.00167 2.08752 A9 1.92738 0.00020 0.00053 0.00019 0.00073 1.92811 A10 1.87985 -0.00021 -0.00107 -0.00017 -0.00124 1.87861 A11 2.32259 0.00019 -0.00114 0.00145 0.00032 2.32291 A12 2.08070 0.00002 0.00221 -0.00128 0.00093 2.08163 A13 1.77324 -0.00004 0.00132 -0.00044 0.00088 1.77413 A14 1.96954 0.00010 0.00110 0.00023 0.00134 1.97087 A15 1.97107 0.00005 0.00085 -0.00011 0.00074 1.97181 A16 1.94282 -0.00000 -0.00084 0.00036 -0.00047 1.94235 A17 1.94256 0.00001 -0.00035 0.00006 -0.00029 1.94227 A18 1.86604 -0.00011 -0.00194 -0.00009 -0.00204 1.86401 A19 1.94244 -0.00009 -0.00070 0.00010 -0.00060 1.94184 A20 2.07096 0.00004 0.00150 -0.00054 0.00096 2.07192 A21 2.26979 0.00005 -0.00080 0.00044 -0.00036 2.26942 A22 1.90186 0.00015 -0.00008 0.00031 0.00023 1.90209 A23 1.89015 -0.00003 0.00035 -0.00029 0.00006 1.89021 A24 1.89590 0.00002 0.00006 0.00037 0.00043 1.89633 A25 1.90522 0.00002 -0.00034 -0.00004 -0.00038 1.90484 A26 1.88724 0.00004 0.00068 0.00023 0.00091 1.88815 A27 2.01270 -0.00004 -0.00039 -0.00041 -0.00080 2.01190 A28 1.86984 -0.00001 -0.00034 0.00020 -0.00014 1.86970 A29 1.93674 0.00003 0.00065 0.00016 0.00081 1.93755 A30 1.92952 0.00000 0.00073 -0.00019 0.00054 1.93006 A31 1.86271 0.00000 0.00090 -0.00013 0.00077 1.86348 D1 2.01679 -0.00001 0.00199 -0.00162 0.00036 2.01716 D2 -1.11174 -0.00000 0.00155 -0.00128 0.00027 -1.11146 D3 -2.16419 -0.00002 0.00178 -0.00160 0.00018 -2.16401 D4 0.99047 -0.00001 0.00134 -0.00125 0.00009 0.99056 D5 -0.11928 -0.00001 0.00111 -0.00107 0.00005 -0.11923 D6 3.03538 -0.00000 0.00068 -0.00072 -0.00004 3.03534 D7 -3.11661 -0.00003 -0.00102 -0.00020 -0.00123 -3.11783 D8 -1.07081 0.00002 0.00001 0.00011 0.00013 -1.07069 D9 0.96255 0.00003 -0.00055 0.00054 -0.00001 0.96254 D10 1.07316 -0.00004 -0.00124 -0.00025 -0.00149 1.07167 D11 3.11896 0.00001 -0.00020 0.00006 -0.00014 3.11882 D12 -1.13086 0.00002 -0.00076 0.00048 -0.00028 -1.13114 D13 -0.96723 -0.00003 -0.00065 -0.00045 -0.00110 -0.96833 D14 1.07856 0.00001 0.00039 -0.00013 0.00025 1.07881 D15 3.11192 0.00002 -0.00017 0.00029 0.00012 3.11204 D16 -3.13426 -0.00000 -0.00032 0.00021 -0.00011 -3.13437 D17 0.01821 -0.00001 -0.00082 -0.00029 -0.00110 0.01712 D18 -0.00481 -0.00000 0.00009 -0.00011 -0.00001 -0.00482 D19 -3.13551 -0.00002 -0.00040 -0.00060 -0.00100 -3.13652 D20 3.13587 -0.00001 0.00027 -0.00038 -0.00011 3.13576 D21 0.00495 -0.00001 -0.00006 -0.00010 -0.00016 0.00478 D22 0.00299 0.00001 -0.00009 0.00024 0.00015 0.00314 D23 -2.07891 -0.00001 -0.00041 -0.00004 -0.00045 -2.07937 D24 2.08532 0.00002 0.00069 -0.00001 0.00068 2.08600 D25 3.13548 0.00002 0.00030 0.00067 0.00097 3.13645 D26 1.05357 0.00000 -0.00002 0.00039 0.00037 1.05394 D27 -1.06538 0.00003 0.00108 0.00042 0.00151 -1.06387 D28 0.00000 -0.00001 0.00005 -0.00031 -0.00026 -0.00026 D29 -3.14015 -0.00001 0.00073 -0.00049 0.00023 -3.13992 D30 2.10081 0.00008 0.00171 -0.00012 0.00158 2.10240 D31 -1.03934 0.00008 0.00239 -0.00030 0.00208 -1.03726 D32 -2.10249 -0.00005 -0.00154 0.00004 -0.00149 -2.10398 D33 1.04055 -0.00005 -0.00086 -0.00014 -0.00100 1.03955 D34 -0.00281 0.00001 0.00000 0.00026 0.00026 -0.00254 D35 3.13713 0.00001 -0.00078 0.00047 -0.00031 3.13683 D36 -1.38522 -0.00000 -0.00976 -0.00020 -0.00996 -1.39517 D37 2.83468 -0.00003 -0.01176 -0.00001 -0.01177 2.82290 D38 2.84662 -0.00003 -0.01040 -0.00060 -0.01100 2.83562 D39 0.78333 -0.00006 -0.01240 -0.00041 -0.01281 0.77051 D40 0.75470 -0.00003 -0.01021 -0.00076 -0.01097 0.74373 D41 -1.30860 -0.00006 -0.01221 -0.00058 -0.01278 -1.32138 Item Value Threshold Converged? Maximum Force 0.001219 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.018977 0.001800 NO RMS Displacement 0.002929 0.001200 NO Predicted change in Energy=-4.714320D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074577 -0.030057 -0.018768 2 6 0 0.136856 0.001528 1.465240 3 6 0 1.202926 0.038792 2.283265 4 7 0 0.700812 0.047411 3.672895 5 6 0 -0.801491 0.004031 3.456367 6 7 0 -1.085330 -0.022598 2.230275 7 1 0 -1.452624 0.002010 4.322858 8 1 0 0.979855 0.892569 4.196035 9 1 0 1.023691 -0.764193 4.223055 10 1 0 2.267594 0.069159 2.106507 11 6 0 -0.540763 -1.338975 -0.578754 12 7 0 -0.519450 -1.268622 -2.032782 13 1 0 -1.291908 -0.704928 -2.382400 14 1 0 -0.626092 -2.195489 -2.437160 15 1 0 0.086471 -2.182088 -0.267952 16 1 0 -1.536164 -1.491739 -0.129314 17 1 0 -0.540047 0.818498 -0.349123 18 1 0 1.073339 0.102483 -0.443191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485650 0.000000 3 C 2.564618 1.344268 0.000000 4 N 3.745203 2.279011 1.477588 0.000000 5 C 3.584023 2.201156 2.322728 1.518447 0.000000 6 N 2.530540 1.442082 2.289693 2.297033 1.258800 7 H 4.602508 3.269928 3.348618 2.249845 1.083875 8 H 4.408551 2.993633 2.106510 1.032391 2.123629 9 H 4.408269 2.996389 2.107059 1.032293 2.123503 10 H 3.055480 2.226172 1.079668 2.215592 3.353453 11 C 1.550965 2.536538 3.623512 4.641131 4.260733 12 N 2.437861 3.778912 4.827440 5.981282 5.641804 13 H 2.812381 4.164706 5.342821 6.418998 5.902062 14 H 3.320941 4.542873 5.533509 6.642593 6.293037 15 H 2.166442 2.788310 3.561950 4.569284 4.408872 16 H 2.177894 2.751626 3.957989 4.672241 3.954008 17 H 1.098610 2.101797 3.251978 4.279128 3.900444 18 H 1.093265 2.128215 2.730276 4.133276 4.327960 6 7 8 9 10 6 N 0.000000 7 H 2.124715 0.000000 8 H 2.994451 2.593480 0.000000 9 H 2.994847 2.594063 1.657562 0.000000 10 H 3.356462 4.330905 2.588899 2.592594 0.000000 11 C 3.149610 5.162899 5.485497 5.082840 4.132836 12 N 4.477326 6.548242 6.761422 6.463067 5.166333 13 H 4.667442 6.744336 7.140638 6.999825 5.780964 14 H 5.168878 7.156116 7.490957 7.009198 5.843540 15 H 3.503949 5.311745 5.493526 4.801870 3.932361 16 H 2.815899 4.696818 5.542916 5.101500 4.680157 17 H 2.767321 4.829788 4.793125 5.084781 3.804533 18 H 3.438447 5.394980 4.706951 4.746309 2.815727 11 12 13 14 15 11 C 0.000000 12 N 1.455885 0.000000 13 H 2.054111 1.018171 0.000000 14 H 2.048065 1.016846 1.633425 0.000000 15 H 1.095838 2.077544 2.924520 2.283285 0.000000 16 H 1.102795 2.169488 2.398985 2.578691 1.768827 17 H 2.169659 2.681642 2.649592 3.667617 3.066371 18 H 2.168295 2.635092 3.163358 3.484918 2.494771 16 17 18 16 H 0.000000 17 H 2.525423 0.000000 18 H 3.074015 1.767637 0.000000 Stoichiometry C5H10N3(1+) Framework group C1[X(C5H10N3)] 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 1.103794 0.423883 -0.568950 2 6 0 -0.337697 0.234059 -0.263617 3 6 0 -1.279844 1.140486 0.049123 4 7 0 -2.547048 0.412295 0.266375 5 6 0 -2.120736 -1.024521 0.022453 6 7 0 -0.897488 -1.094936 -0.266137 7 1 0 -2.862325 -1.809957 0.111452 8 1 0 -3.292488 0.698340 -0.388093 9 1 0 -2.923801 0.534678 1.219637 10 1 0 -1.264746 2.215339 0.149842 11 6 0 2.043318 -0.241121 0.470549 12 7 0 3.419795 0.037701 0.086922 13 1 0 3.726114 -0.588805 -0.654922 14 1 0 4.047084 -0.110130 0.873452 15 1 0 1.861952 0.216023 1.449828 16 1 0 1.786355 -1.309947 0.558510 17 1 0 1.300878 -0.016916 -1.555761 18 1 0 1.341157 1.489239 -0.631416 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1706692 1.0244701 0.9360276 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.1180074775 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= 140 RedAO= T EigKep= 1.50D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/514266/Gau-22345.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000468 -0.000029 0.000051 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -360.495496179 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0097 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 0.000097257 0.000092623 0.000025774 2 6 -0.000444386 -0.000012078 0.000350056 3 6 0.000105811 0.000015645 -0.000656947 4 7 -0.000184558 -0.000001658 0.000392163 5 6 -0.000040056 0.000006691 -0.000122887 6 7 0.000409303 0.000013683 -0.000152970 7 1 0.000007187 -0.000005322 0.000032605 8 1 0.000025918 0.000046679 0.000029360 9 1 0.000036209 -0.000047856 0.000029966 10 1 0.000038039 -0.000019660 0.000112871 11 6 -0.000001467 -0.000059682 -0.000036093 12 7 -0.000009494 0.000025417 0.000043384 13 1 -0.000014218 -0.000016409 0.000000082 14 1 0.000014316 -0.000009752 -0.000012007 15 1 -0.000002142 -0.000010884 -0.000005469 16 1 -0.000018607 0.000014490 -0.000014464 17 1 -0.000024035 -0.000017775 -0.000008397 18 1 0.000004925 -0.000014153 -0.000007025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656947 RMS 0.000149821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389136 RMS 0.000067623 Search for a local minimum. Step number 9 out of a maximum of 100 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 4 5 6 7 8 9 DE= -6.65D-06 DEPred=-4.71D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 2.96D-02 DXNew= 1.4270D+00 8.8731D-02 Trust test= 1.41D+00 RLast= 2.96D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00225 0.00329 0.00792 0.01825 0.02042 Eigenvalues --- 0.02248 0.02409 0.03095 0.04090 0.04378 Eigenvalues --- 0.04846 0.05462 0.05759 0.06208 0.07547 Eigenvalues --- 0.08858 0.08960 0.09512 0.09929 0.12605 Eigenvalues --- 0.12868 0.14932 0.15965 0.16038 0.16221 Eigenvalues --- 0.18728 0.21852 0.21924 0.24048 0.26537 Eigenvalues --- 0.28993 0.32018 0.32026 0.32032 0.32049 Eigenvalues --- 0.32253 0.32563 0.33218 0.33526 0.37629 Eigenvalues --- 0.39587 0.42361 0.44262 0.44337 0.48325 Eigenvalues --- 0.51083 0.56600 0.75373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-1.44441554D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.90273 -1.20148 0.15837 0.29402 -0.15364 Iteration 1 RMS(Cart)= 0.00134628 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80747 0.00001 0.00000 0.00010 0.00010 2.80757 R2 2.93090 0.00007 0.00035 0.00011 0.00045 2.93135 R3 2.07607 0.00000 -0.00003 0.00001 -0.00002 2.07605 R4 2.06597 0.00001 -0.00004 0.00002 -0.00002 2.06595 R5 2.54030 -0.00005 -0.00000 0.00003 0.00003 2.54033 R6 2.72514 -0.00038 -0.00139 -0.00009 -0.00148 2.72366 R7 2.79224 0.00039 0.00077 0.00055 0.00131 2.79355 R8 2.04028 0.00002 -0.00005 0.00009 0.00004 2.04031 R9 2.86945 -0.00003 -0.00050 0.00015 -0.00035 2.86910 R10 1.95094 0.00006 0.00049 -0.00035 0.00014 1.95108 R11 1.95075 0.00006 0.00045 -0.00029 0.00016 1.95091 R12 2.37879 -0.00004 0.00000 0.00001 0.00001 2.37880 R13 2.04823 0.00002 0.00003 0.00002 0.00006 2.04828 R14 2.75122 -0.00003 -0.00011 -0.00002 -0.00013 2.75109 R15 2.07083 0.00001 0.00000 -0.00001 -0.00001 2.07082 R16 2.08398 0.00001 -0.00006 0.00007 0.00001 2.08399 R17 1.92406 0.00000 -0.00003 -0.00000 -0.00003 1.92403 R18 1.92156 0.00001 -0.00006 0.00006 0.00000 1.92156 A1 1.97712 -0.00000 0.00007 -0.00006 0.00001 1.97713 A2 1.88326 0.00001 0.00019 0.00003 0.00022 1.88348 A3 1.92507 0.00001 0.00004 0.00005 0.00009 1.92516 A4 1.89791 -0.00002 -0.00027 -0.00007 -0.00034 1.89757 A5 1.90138 -0.00001 -0.00023 0.00002 -0.00021 1.90117 A6 1.87624 0.00001 0.00021 0.00002 0.00024 1.87648 A7 2.26750 -0.00010 -0.00100 0.00007 -0.00093 2.26657 A8 2.08752 0.00003 0.00064 -0.00013 0.00050 2.08803 A9 1.92811 0.00008 0.00036 0.00005 0.00042 1.92853 A10 1.87861 -0.00008 -0.00048 -0.00008 -0.00056 1.87805 A11 2.32291 0.00016 0.00115 0.00030 0.00144 2.32436 A12 2.08163 -0.00008 -0.00066 -0.00022 -0.00088 2.08075 A13 1.77413 -0.00012 -0.00008 -0.00009 -0.00017 1.77396 A14 1.97087 0.00003 0.00057 -0.00050 0.00007 1.97094 A15 1.97181 0.00002 0.00018 -0.00022 -0.00003 1.97178 A16 1.94235 0.00004 0.00009 0.00008 0.00017 1.94252 A17 1.94227 0.00004 -0.00001 0.00024 0.00023 1.94250 A18 1.86401 -0.00002 -0.00070 0.00046 -0.00024 1.86377 A19 1.94184 -0.00000 -0.00007 -0.00002 -0.00009 1.94175 A20 2.07192 -0.00002 -0.00012 0.00006 -0.00006 2.07186 A21 2.26942 0.00003 0.00019 -0.00004 0.00015 2.26957 A22 1.90209 0.00013 0.00026 0.00014 0.00040 1.90249 A23 1.89021 -0.00000 -0.00016 0.00014 -0.00002 1.89019 A24 1.89633 0.00000 0.00014 -0.00006 0.00009 1.89642 A25 1.90484 0.00001 -0.00010 0.00011 0.00001 1.90486 A26 1.88815 -0.00000 0.00027 -0.00024 0.00004 1.88819 A27 2.01190 -0.00001 -0.00020 0.00000 -0.00020 2.01169 A28 1.86970 0.00001 0.00007 0.00004 0.00011 1.86981 A29 1.93755 -0.00001 0.00023 -0.00017 0.00005 1.93760 A30 1.93006 0.00001 0.00015 0.00004 0.00019 1.93025 A31 1.86348 -0.00000 0.00014 -0.00006 0.00007 1.86355 D1 2.01716 -0.00001 -0.00107 -0.00048 -0.00155 2.01561 D2 -1.11146 -0.00000 -0.00088 -0.00032 -0.00121 -1.11267 D3 -2.16401 -0.00002 -0.00123 -0.00059 -0.00182 -2.16583 D4 0.99056 -0.00002 -0.00105 -0.00043 -0.00148 0.98908 D5 -0.11923 0.00000 -0.00085 -0.00051 -0.00136 -0.12058 D6 3.03534 0.00001 -0.00066 -0.00035 -0.00101 3.03433 D7 -3.11783 -0.00000 0.00000 -0.00012 -0.00011 -3.11795 D8 -1.07069 -0.00000 0.00032 -0.00036 -0.00004 -1.07072 D9 0.96254 0.00001 0.00043 -0.00029 0.00015 0.96269 D10 1.07167 -0.00001 -0.00009 -0.00007 -0.00016 1.07151 D11 3.11882 -0.00001 0.00023 -0.00031 -0.00009 3.11873 D12 -1.13114 0.00001 0.00033 -0.00024 0.00010 -1.13104 D13 -0.96833 -0.00000 -0.00007 -0.00007 -0.00014 -0.96848 D14 1.07881 -0.00000 0.00025 -0.00031 -0.00007 1.07875 D15 3.11204 0.00001 0.00036 -0.00024 0.00012 3.11216 D16 -3.13437 0.00001 0.00020 0.00027 0.00047 -3.13391 D17 0.01712 -0.00000 -0.00055 0.00007 -0.00048 0.01663 D18 -0.00482 0.00000 0.00002 0.00013 0.00015 -0.00467 D19 -3.13652 -0.00001 -0.00073 -0.00007 -0.00080 -3.13732 D20 3.13576 -0.00000 -0.00030 -0.00002 -0.00033 3.13543 D21 0.00478 -0.00000 -0.00014 0.00010 -0.00003 0.00475 D22 0.00314 -0.00000 0.00008 -0.00026 -0.00019 0.00295 D23 -2.07937 0.00001 -0.00025 -0.00007 -0.00032 -2.07968 D24 2.08600 -0.00001 0.00011 -0.00014 -0.00003 2.08597 D25 3.13645 0.00001 0.00072 -0.00010 0.00062 3.13707 D26 1.05394 0.00002 0.00040 0.00010 0.00049 1.05444 D27 -1.06387 -0.00000 0.00076 0.00003 0.00078 -1.06310 D28 -0.00026 0.00000 -0.00017 0.00035 0.00017 -0.00009 D29 -3.13992 -0.00000 -0.00026 0.00020 -0.00006 -3.13997 D30 2.10240 -0.00001 0.00048 -0.00025 0.00023 2.10263 D31 -1.03726 -0.00002 0.00040 -0.00040 0.00000 -1.03725 D32 -2.10398 0.00002 -0.00034 0.00054 0.00020 -2.10378 D33 1.03955 0.00002 -0.00043 0.00040 -0.00003 1.03952 D34 -0.00254 -0.00000 0.00019 -0.00028 -0.00009 -0.00264 D35 3.13683 0.00001 0.00029 -0.00012 0.00017 3.13700 D36 -1.39517 -0.00001 -0.00302 -0.00030 -0.00333 -1.39850 D37 2.82290 -0.00001 -0.00343 -0.00014 -0.00357 2.81933 D38 2.83562 -0.00001 -0.00326 -0.00018 -0.00344 2.83218 D39 0.77051 -0.00001 -0.00366 -0.00002 -0.00368 0.76683 D40 0.74373 -0.00001 -0.00341 -0.00005 -0.00347 0.74026 D41 -1.32138 -0.00001 -0.00382 0.00011 -0.00371 -1.32509 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.007295 0.001800 NO RMS Displacement 0.001346 0.001200 NO Predicted change in Energy=-4.962559D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073961 -0.029342 -0.018643 2 6 0 0.136076 0.002213 1.465427 3 6 0 1.202847 0.038362 2.282613 4 7 0 0.700847 0.046905 3.673024 5 6 0 -0.801331 0.005059 3.456619 6 7 0 -1.085175 -0.020995 2.230508 7 1 0 -1.452365 0.003253 4.323223 8 1 0 0.980921 0.891562 4.196567 9 1 0 1.023243 -0.765235 4.222838 10 1 0 2.267691 0.067212 2.106547 11 6 0 -0.540774 -1.338735 -0.578849 12 7 0 -0.519475 -1.268207 -2.032798 13 1 0 -1.294005 -0.707488 -2.382562 14 1 0 -0.622232 -2.195402 -2.437431 15 1 0 0.086798 -2.181609 -0.268103 16 1 0 -1.536217 -1.491944 -0.129642 17 1 0 -0.541236 0.818686 -0.349241 18 1 0 1.072681 0.103499 -0.443044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485705 0.000000 3 C 2.564127 1.344284 0.000000 4 N 3.745291 2.279133 1.478283 0.000000 5 C 3.583960 2.200815 2.322957 1.518262 0.000000 6 N 2.530286 1.441299 2.289385 2.296810 1.258807 7 H 4.602449 3.269579 3.348951 2.249663 1.083905 8 H 4.408927 2.993966 2.107231 1.032465 2.123636 9 H 4.408270 2.996558 2.107724 1.032380 2.123561 10 H 3.055848 2.226890 1.079687 2.215686 3.353424 11 C 1.551205 2.536796 3.622785 4.641125 4.261300 12 N 2.437985 3.779060 4.826623 5.981230 5.642194 13 H 2.814129 4.166032 5.343633 6.420176 5.903092 14 H 3.320697 4.542779 5.531675 6.641998 6.293960 15 H 2.166713 2.788661 3.560897 4.569005 4.409517 16 H 2.178118 2.751966 3.957686 4.672556 3.955041 17 H 1.098596 2.101998 3.252289 4.279839 3.900539 18 H 1.093254 2.128321 2.729540 4.133217 4.327700 6 7 8 9 10 6 N 0.000000 7 H 2.124823 0.000000 8 H 2.994478 2.593456 0.000000 9 H 2.994779 2.594087 1.657545 0.000000 10 H 3.356316 4.330885 2.589114 2.592356 0.000000 11 C 3.150444 5.163549 5.485834 5.082445 4.132253 12 N 4.477872 6.548733 6.761714 6.462658 5.165831 13 H 4.668543 6.745204 7.142632 7.000306 5.782554 14 H 5.170302 7.157489 7.490619 7.008006 5.841131 15 H 3.504973 5.312525 5.493369 4.801207 3.930960 16 H 2.817346 4.697941 5.543750 5.101277 4.679874 17 H 2.766954 4.829804 4.794438 5.085303 3.806005 18 H 3.437983 5.394739 4.706958 4.746325 2.815987 11 12 13 14 15 11 C 0.000000 12 N 1.455815 0.000000 13 H 2.054071 1.018154 0.000000 14 H 2.048131 1.016847 1.633456 0.000000 15 H 1.095832 2.077504 2.924139 2.282301 0.000000 16 H 1.102800 2.169292 2.397851 2.579944 1.768895 17 H 2.169605 2.681411 2.651465 3.667673 3.066396 18 H 2.168345 2.635119 3.165538 3.483569 2.494852 16 17 18 16 H 0.000000 17 H 2.525317 0.000000 18 H 3.074087 1.767773 0.000000 Stoichiometry C5H10N3(1+) Framework group C1[X(C5H10N3)] 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 1.103700 0.422667 -0.569867 2 6 0 -0.337833 0.233103 -0.264312 3 6 0 -1.278963 1.140641 0.048336 4 7 0 -2.546952 0.412738 0.266701 5 6 0 -2.121212 -1.024101 0.023066 6 7 0 -0.898085 -1.094850 -0.265982 7 1 0 -2.863015 -1.809291 0.112825 8 1 0 -3.292778 0.698918 -0.387383 9 1 0 -2.923183 0.535798 1.220176 10 1 0 -1.264137 2.215484 0.149415 11 6 0 2.043421 -0.240571 0.470940 12 7 0 3.419800 0.037724 0.086845 13 1 0 3.727245 -0.592042 -0.651742 14 1 0 4.046858 -0.105398 0.874432 15 1 0 1.862012 0.218117 1.449481 16 1 0 1.786742 -1.309334 0.560541 17 1 0 1.301215 -0.019898 -1.555787 18 1 0 1.341027 1.487929 -0.633891 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1707571 1.0243792 0.9360401 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.1158553872 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= 140 RedAO= T EigKep= 1.50D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/514266/Gau-22345.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000472 -0.000007 0.000047 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -360.495497434 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0097 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 -0.000002880 0.000016052 -0.000004046 2 6 -0.000037244 -0.000009811 0.000070421 3 6 0.000031415 -0.000010627 -0.000208823 4 7 -0.000032168 0.000007193 0.000233222 5 6 -0.000024026 -0.000015257 -0.000045446 6 7 0.000058458 0.000014228 -0.000014322 7 1 -0.000000377 0.000001678 -0.000002993 8 1 0.000006104 0.000012768 -0.000028059 9 1 0.000001592 -0.000008107 -0.000031043 10 1 0.000001034 -0.000000727 0.000030118 11 6 0.000012691 -0.000020574 0.000007916 12 7 -0.000019288 0.000014963 -0.000004294 13 1 -0.000001259 -0.000005776 -0.000009839 14 1 0.000005028 0.000002637 -0.000000842 15 1 0.000000066 0.000000649 0.000014276 16 1 0.000002749 0.000008682 -0.000004419 17 1 -0.000001562 -0.000007411 -0.000001050 18 1 -0.000000332 -0.000000559 -0.000000776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233222 RMS 0.000046814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144528 RMS 0.000019691 Search for a local minimum. Step number 10 out of a maximum of 100 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 5 6 7 8 9 10 DE= -1.26D-06 DEPred=-4.96D-07 R= 2.53D+00 TightC=F SS= 1.41D+00 RLast= 9.98D-03 DXNew= 1.4270D+00 2.9937D-02 Trust test= 2.53D+00 RLast= 9.98D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00217 0.00330 0.00729 0.01821 0.02049 Eigenvalues --- 0.02248 0.02405 0.03091 0.04090 0.04376 Eigenvalues --- 0.04846 0.05436 0.05754 0.06204 0.07962 Eigenvalues --- 0.08800 0.08968 0.09408 0.09941 0.12579 Eigenvalues --- 0.12898 0.12951 0.15311 0.16005 0.16082 Eigenvalues --- 0.20562 0.21862 0.22104 0.24058 0.26789 Eigenvalues --- 0.28682 0.31997 0.32029 0.32033 0.32049 Eigenvalues --- 0.32258 0.32539 0.33216 0.33521 0.34235 Eigenvalues --- 0.38517 0.39706 0.43435 0.44298 0.44344 Eigenvalues --- 0.52092 0.55237 0.74341 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-2.33424145D-07. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.38996 -0.32620 -0.16807 0.15384 -0.04952 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00053242 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80757 0.00000 0.00001 0.00002 0.00003 2.80760 R2 2.93135 -0.00000 0.00021 -0.00013 0.00008 2.93144 R3 2.07605 -0.00000 0.00000 -0.00003 -0.00003 2.07602 R4 2.06595 -0.00000 -0.00001 -0.00000 -0.00001 2.06594 R5 2.54033 -0.00002 -0.00006 0.00001 -0.00005 2.54028 R6 2.72366 -0.00005 -0.00043 0.00012 -0.00030 2.72336 R7 2.79355 0.00014 0.00064 0.00001 0.00065 2.79420 R8 2.04031 -0.00000 0.00003 -0.00005 -0.00002 2.04030 R9 2.86910 0.00001 -0.00003 0.00007 0.00004 2.86914 R10 1.95108 -0.00000 0.00001 -0.00001 -0.00000 1.95107 R11 1.95091 -0.00001 0.00002 -0.00005 -0.00003 1.95089 R12 2.37880 -0.00002 -0.00006 0.00002 -0.00004 2.37876 R13 2.04828 -0.00000 0.00004 -0.00004 -0.00000 2.04828 R14 2.75109 0.00002 -0.00008 0.00011 0.00003 2.75112 R15 2.07082 0.00000 0.00003 -0.00003 0.00000 2.07082 R16 2.08399 -0.00001 0.00000 -0.00003 -0.00002 2.08396 R17 1.92403 0.00000 0.00000 -0.00001 -0.00001 1.92402 R18 1.92156 -0.00000 0.00001 -0.00002 -0.00001 1.92155 A1 1.97713 -0.00002 -0.00003 -0.00005 -0.00008 1.97704 A2 1.88348 0.00001 0.00007 0.00003 0.00010 1.88357 A3 1.92516 0.00001 0.00005 0.00000 0.00005 1.92522 A4 1.89757 0.00000 -0.00007 -0.00002 -0.00008 1.89749 A5 1.90117 0.00000 -0.00012 0.00008 -0.00005 1.90113 A6 1.87648 -0.00000 0.00011 -0.00004 0.00007 1.87656 A7 2.26657 0.00000 -0.00027 0.00017 -0.00011 2.26646 A8 2.08803 -0.00002 0.00013 -0.00015 -0.00002 2.08801 A9 1.92853 0.00002 0.00014 -0.00001 0.00012 1.92865 A10 1.87805 -0.00002 -0.00017 0.00005 -0.00013 1.87792 A11 2.32436 0.00004 0.00063 -0.00012 0.00051 2.32486 A12 2.08075 -0.00002 -0.00045 0.00007 -0.00038 2.08037 A13 1.77396 -0.00004 -0.00012 -0.00003 -0.00016 1.77380 A14 1.97094 -0.00000 -0.00002 -0.00016 -0.00018 1.97076 A15 1.97178 -0.00001 -0.00006 -0.00015 -0.00021 1.97156 A16 1.94252 0.00002 0.00012 0.00006 0.00017 1.94269 A17 1.94250 0.00002 0.00009 0.00003 0.00012 1.94262 A18 1.86377 0.00001 -0.00000 0.00025 0.00025 1.86402 A19 1.94175 0.00000 -0.00001 0.00004 0.00003 1.94178 A20 2.07186 -0.00000 -0.00009 0.00006 -0.00003 2.07184 A21 2.26957 -0.00000 0.00011 -0.00011 -0.00000 2.26957 A22 1.90249 0.00003 0.00017 -0.00004 0.00013 1.90262 A23 1.89019 0.00000 -0.00004 0.00005 0.00001 1.89019 A24 1.89642 -0.00001 0.00012 -0.00019 -0.00007 1.89634 A25 1.90486 -0.00000 0.00000 -0.00007 -0.00006 1.90479 A26 1.88819 0.00001 0.00005 0.00015 0.00020 1.88839 A27 2.01169 -0.00001 -0.00018 0.00009 -0.00008 2.01161 A28 1.86981 0.00000 0.00007 -0.00005 0.00002 1.86983 A29 1.93760 0.00002 0.00005 0.00010 0.00015 1.93776 A30 1.93025 0.00000 0.00001 0.00006 0.00007 1.93032 A31 1.86355 -0.00001 -0.00000 0.00001 0.00001 1.86356 D1 2.01561 -0.00000 -0.00065 -0.00004 -0.00068 2.01492 D2 -1.11267 -0.00000 -0.00048 -0.00020 -0.00069 -1.11336 D3 -2.16583 -0.00001 -0.00070 -0.00007 -0.00078 -2.16661 D4 0.98908 -0.00001 -0.00054 -0.00024 -0.00078 0.98830 D5 -0.12058 0.00000 -0.00050 -0.00010 -0.00060 -0.12119 D6 3.03433 -0.00000 -0.00034 -0.00027 -0.00061 3.03372 D7 -3.11795 -0.00000 -0.00020 -0.00003 -0.00023 -3.11818 D8 -1.07072 0.00000 -0.00010 0.00007 -0.00003 -1.07076 D9 0.96269 0.00000 0.00005 -0.00013 -0.00008 0.96260 D10 1.07151 -0.00000 -0.00022 -0.00002 -0.00024 1.07127 D11 3.11873 0.00001 -0.00012 0.00008 -0.00004 3.11869 D12 -1.13104 0.00000 0.00003 -0.00012 -0.00009 -1.13114 D13 -0.96848 -0.00001 -0.00025 -0.00001 -0.00025 -0.96873 D14 1.07875 0.00000 -0.00015 0.00009 -0.00006 1.07869 D15 3.11216 -0.00000 0.00000 -0.00011 -0.00011 3.11205 D16 -3.13391 -0.00000 0.00017 -0.00018 -0.00002 -3.13392 D17 0.01663 -0.00000 -0.00016 0.00006 -0.00010 0.01653 D18 -0.00467 -0.00000 0.00002 -0.00003 -0.00001 -0.00468 D19 -3.13732 0.00000 -0.00031 0.00021 -0.00010 -3.13741 D20 3.13543 -0.00000 -0.00014 0.00006 -0.00009 3.13534 D21 0.00475 -0.00000 -0.00000 -0.00008 -0.00009 0.00466 D22 0.00295 0.00000 -0.00002 0.00011 0.00009 0.00304 D23 -2.07968 0.00000 -0.00008 0.00014 0.00006 -2.07962 D24 2.08597 -0.00000 -0.00001 0.00005 0.00003 2.08600 D25 3.13707 0.00000 0.00026 -0.00009 0.00016 3.13724 D26 1.05444 0.00000 0.00020 -0.00006 0.00014 1.05457 D27 -1.06310 -0.00001 0.00026 -0.00016 0.00011 -1.06299 D28 -0.00009 -0.00000 0.00002 -0.00016 -0.00015 -0.00024 D29 -3.13997 -0.00000 -0.00007 0.00006 -0.00001 -3.13998 D30 2.10263 -0.00002 -0.00002 -0.00035 -0.00037 2.10226 D31 -1.03725 -0.00002 -0.00011 -0.00012 -0.00023 -1.03748 D32 -2.10378 0.00002 0.00012 0.00002 0.00014 -2.10365 D33 1.03952 0.00002 0.00003 0.00025 0.00028 1.03980 D34 -0.00264 0.00000 -0.00001 0.00015 0.00015 -0.00249 D35 3.13700 -0.00000 0.00009 -0.00011 -0.00001 3.13698 D36 -1.39850 -0.00000 -0.00116 -0.00001 -0.00117 -1.39967 D37 2.81933 -0.00000 -0.00119 -0.00012 -0.00132 2.81802 D38 2.83218 0.00000 -0.00130 0.00011 -0.00119 2.83099 D39 0.76683 -0.00000 -0.00134 -0.00000 -0.00134 0.76549 D40 0.74026 -0.00001 -0.00131 0.00000 -0.00131 0.73896 D41 -1.32509 -0.00001 -0.00135 -0.00011 -0.00145 -1.32654 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002247 0.001800 NO RMS Displacement 0.000532 0.001200 YES Predicted change in Energy=-1.147254D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073833 -0.029069 -0.018653 2 6 0 0.136015 0.002369 1.465431 3 6 0 1.202896 0.038022 2.282452 4 7 0 0.700801 0.046712 3.673195 5 6 0 -0.801381 0.005384 3.456573 6 7 0 -1.085095 -0.020368 2.230448 7 1 0 -1.452513 0.003775 4.323101 8 1 0 0.981284 0.891311 4.196608 9 1 0 1.022988 -0.765641 4.222790 10 1 0 2.267810 0.066364 2.106777 11 6 0 -0.540615 -1.338656 -0.578841 12 7 0 -0.519748 -1.267978 -2.032806 13 1 0 -1.295156 -0.708435 -2.382494 14 1 0 -0.621043 -2.195280 -2.437549 15 1 0 0.087279 -2.181312 -0.268149 16 1 0 -1.535922 -1.492123 -0.129454 17 1 0 -0.541662 0.818729 -0.349234 18 1 0 1.072481 0.103989 -0.443142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485719 0.000000 3 C 2.564053 1.344258 0.000000 4 N 3.745474 2.279292 1.478628 0.000000 5 C 3.583907 2.200765 2.323091 1.518283 0.000000 6 N 2.530148 1.441138 2.289328 2.296834 1.258785 7 H 4.602351 3.269510 3.349122 2.249663 1.083903 8 H 4.408967 2.993998 2.107417 1.032463 2.123773 9 H 4.408319 2.996596 2.107879 1.032364 2.123650 10 H 3.056158 2.227100 1.079679 2.215754 3.353446 11 C 1.551249 2.536775 3.622440 4.641139 4.261339 12 N 2.438040 3.779083 4.826446 5.981354 5.642167 13 H 2.814856 4.166536 5.344080 6.420706 5.903225 14 H 3.320599 4.542692 5.531076 6.641912 6.294134 15 H 2.166697 2.788572 3.560282 4.568883 4.409638 16 H 2.178099 2.751824 3.957241 4.672374 3.954955 17 H 1.098581 2.102070 3.252500 4.280147 3.900404 18 H 1.093249 2.128367 2.729510 4.133480 4.327686 6 7 8 9 10 6 N 0.000000 7 H 2.124799 0.000000 8 H 2.994473 2.593663 0.000000 9 H 2.994808 2.594257 1.657684 0.000000 10 H 3.356307 4.330913 2.589030 2.592165 0.000000 11 C 3.150627 5.163595 5.485785 5.082210 4.132055 12 N 4.477888 6.548660 6.761746 6.462573 5.165955 13 H 4.668705 6.745147 7.143245 7.000489 5.783477 14 H 5.170666 7.157763 7.490430 7.007626 5.840497 15 H 3.505300 5.312733 5.493114 4.800855 3.930272 16 H 2.817525 4.697862 5.543635 5.100767 4.679529 17 H 2.766616 4.829546 4.794717 5.085446 3.806729 18 H 3.437832 5.394693 4.706960 4.746539 2.816437 11 12 13 14 15 11 C 0.000000 12 N 1.455831 0.000000 13 H 2.054185 1.018150 0.000000 14 H 2.048187 1.016842 1.633452 0.000000 15 H 1.095832 2.077661 2.924201 2.282151 0.000000 16 H 1.102786 2.169240 2.397567 2.580453 1.768898 17 H 2.169570 2.681276 2.652194 3.667644 3.066332 18 H 2.168345 2.635245 3.166516 3.483148 2.494764 16 17 18 16 H 0.000000 17 H 2.525251 0.000000 18 H 3.074043 1.767804 0.000000 Stoichiometry C5H10N3(1+) Framework group C1[X(C5H10N3)] 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 1.103690 0.422298 -0.570236 2 6 0 -0.337845 0.232935 -0.264492 3 6 0 -1.278722 1.140708 0.048124 4 7 0 -2.547055 0.412782 0.266750 5 6 0 -2.121222 -1.024086 0.023318 6 7 0 -0.898164 -1.094815 -0.265936 7 1 0 -2.862985 -1.809290 0.113243 8 1 0 -3.292784 0.699037 -0.387410 9 1 0 -2.923019 0.536140 1.220276 10 1 0 -1.264164 2.215543 0.149236 11 6 0 2.043377 -0.240146 0.471172 12 7 0 3.419803 0.037552 0.086751 13 1 0 3.727601 -0.593605 -0.650493 14 1 0 4.046773 -0.103726 0.874733 15 1 0 1.861898 0.219396 1.449300 16 1 0 1.786570 -1.308793 0.561626 17 1 0 1.301311 -0.021098 -1.555745 18 1 0 1.341056 1.487498 -0.635043 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1704923 1.0243577 0.9360499 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.1123327755 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= 140 RedAO= T EigKep= 1.50D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/514266/Gau-22345.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000190 0.000002 0.000007 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -360.495497563 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0097 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 -0.000008794 -0.000006306 -0.000010384 2 6 0.000026773 0.000010136 -0.000004788 3 6 0.000000574 -0.000006781 -0.000018085 4 7 -0.000005069 -0.000007440 0.000052432 5 6 0.000004268 0.000006772 0.000005245 6 7 -0.000013055 -0.000003279 0.000001276 7 1 -0.000003706 0.000001226 -0.000003362 8 1 -0.000003153 -0.000001976 -0.000016968 9 1 -0.000001339 0.000000973 -0.000012461 10 1 -0.000000092 0.000003096 -0.000001650 11 6 0.000002797 0.000006004 0.000001564 12 7 -0.000004226 -0.000004620 0.000000330 13 1 0.000001956 -0.000001260 0.000004690 14 1 0.000002955 0.000001841 0.000002623 15 1 -0.000002477 -0.000002180 -0.000003785 16 1 -0.000000147 -0.000000775 -0.000001698 17 1 0.000002464 0.000000957 0.000004719 18 1 0.000000270 0.000003612 0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052432 RMS 0.000009858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023245 RMS 0.000004659 Search for a local minimum. Step number 11 out of a maximum of 100 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 5 6 7 8 9 10 11 DE= -1.29D-07 DEPred=-1.15D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 3.87D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00224 0.00330 0.00682 0.01820 0.02058 Eigenvalues --- 0.02261 0.02417 0.03097 0.04093 0.04374 Eigenvalues --- 0.04888 0.05422 0.05755 0.06257 0.07268 Eigenvalues --- 0.08460 0.09014 0.09514 0.09932 0.12623 Eigenvalues --- 0.12857 0.13504 0.15085 0.16044 0.16198 Eigenvalues --- 0.20234 0.21845 0.21922 0.23979 0.26558 Eigenvalues --- 0.28504 0.31203 0.32026 0.32034 0.32065 Eigenvalues --- 0.32095 0.32294 0.32662 0.33222 0.33527 Eigenvalues --- 0.38310 0.39783 0.43859 0.44334 0.44448 Eigenvalues --- 0.51558 0.55117 0.74256 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-8.73690497D-09. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.22533 -0.22242 -0.00291 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019515 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80760 0.00000 0.00001 -0.00000 0.00001 2.80761 R2 2.93144 -0.00000 0.00002 -0.00001 0.00001 2.93145 R3 2.07602 -0.00000 -0.00001 -0.00000 -0.00001 2.07601 R4 2.06594 0.00000 -0.00000 0.00000 0.00000 2.06594 R5 2.54028 -0.00001 -0.00001 -0.00001 -0.00002 2.54026 R6 2.72336 0.00001 -0.00007 0.00008 0.00001 2.72337 R7 2.79420 0.00002 0.00015 -0.00002 0.00013 2.79433 R8 2.04030 0.00000 -0.00000 0.00001 0.00000 2.04030 R9 2.86914 0.00000 0.00001 0.00001 0.00002 2.86916 R10 1.95107 -0.00001 -0.00000 -0.00003 -0.00003 1.95104 R11 1.95089 -0.00001 -0.00001 -0.00001 -0.00002 1.95087 R12 2.37876 0.00000 -0.00001 0.00000 -0.00000 2.37875 R13 2.04828 -0.00000 -0.00000 0.00000 0.00000 2.04828 R14 2.75112 -0.00001 0.00001 -0.00003 -0.00002 2.75110 R15 2.07082 -0.00000 0.00000 -0.00000 -0.00000 2.07082 R16 2.08396 -0.00000 -0.00001 0.00000 -0.00000 2.08396 R17 1.92402 -0.00000 -0.00000 -0.00001 -0.00001 1.92401 R18 1.92155 -0.00000 -0.00000 -0.00001 -0.00001 1.92154 A1 1.97704 -0.00001 -0.00002 -0.00002 -0.00004 1.97701 A2 1.88357 -0.00000 0.00002 -0.00006 -0.00004 1.88354 A3 1.92522 0.00000 0.00001 0.00001 0.00002 1.92523 A4 1.89749 0.00001 -0.00002 0.00006 0.00004 1.89752 A5 1.90113 0.00000 -0.00001 0.00003 0.00002 1.90115 A6 1.87656 -0.00000 0.00002 -0.00002 -0.00000 1.87655 A7 2.26646 0.00001 -0.00003 0.00008 0.00005 2.26651 A8 2.08801 -0.00001 -0.00000 -0.00005 -0.00006 2.08796 A9 1.92865 -0.00000 0.00003 -0.00003 0.00000 1.92865 A10 1.87792 0.00000 -0.00003 0.00003 -0.00000 1.87792 A11 2.32486 -0.00000 0.00012 -0.00008 0.00004 2.32490 A12 2.08037 0.00000 -0.00009 0.00005 -0.00004 2.08034 A13 1.77380 -0.00000 -0.00004 0.00001 -0.00003 1.77377 A14 1.97076 -0.00001 -0.00004 -0.00006 -0.00010 1.97065 A15 1.97156 -0.00000 -0.00005 0.00000 -0.00005 1.97152 A16 1.94269 0.00000 0.00004 -0.00003 0.00000 1.94269 A17 1.94262 0.00000 0.00003 0.00003 0.00005 1.94267 A18 1.86402 0.00001 0.00006 0.00006 0.00011 1.86413 A19 1.94178 -0.00000 0.00001 -0.00000 0.00000 1.94178 A20 2.07184 0.00001 -0.00001 0.00002 0.00002 2.07185 A21 2.26957 -0.00000 0.00000 -0.00002 -0.00002 2.26955 A22 1.90262 0.00000 0.00003 -0.00001 0.00003 1.90265 A23 1.89019 0.00000 0.00000 0.00002 0.00002 1.89022 A24 1.89634 0.00000 -0.00002 0.00004 0.00003 1.89637 A25 1.90479 0.00000 -0.00001 0.00003 0.00002 1.90481 A26 1.88839 -0.00000 0.00004 -0.00007 -0.00003 1.88836 A27 2.01161 -0.00000 -0.00002 -0.00001 -0.00003 2.01157 A28 1.86983 0.00000 0.00000 -0.00001 -0.00000 1.86982 A29 1.93776 -0.00001 0.00003 -0.00006 -0.00003 1.93773 A30 1.93032 -0.00000 0.00002 -0.00002 -0.00000 1.93032 A31 1.86356 0.00000 0.00000 0.00002 0.00002 1.86358 D1 2.01492 -0.00000 -0.00016 -0.00013 -0.00029 2.01463 D2 -1.11336 -0.00000 -0.00016 -0.00004 -0.00020 -1.11356 D3 -2.16661 -0.00000 -0.00018 -0.00012 -0.00030 -2.16690 D4 0.98830 0.00000 -0.00018 -0.00002 -0.00021 0.98809 D5 -0.12119 -0.00000 -0.00014 -0.00017 -0.00031 -0.12150 D6 3.03372 -0.00000 -0.00014 -0.00008 -0.00022 3.03350 D7 -3.11818 -0.00000 -0.00005 -0.00007 -0.00012 -3.11830 D8 -1.07076 -0.00000 -0.00001 -0.00011 -0.00012 -1.07088 D9 0.96260 -0.00000 -0.00002 -0.00008 -0.00010 0.96250 D10 1.07127 0.00000 -0.00005 -0.00002 -0.00007 1.07120 D11 3.11869 0.00000 -0.00001 -0.00007 -0.00008 3.11861 D12 -1.13114 0.00000 -0.00002 -0.00004 -0.00006 -1.13119 D13 -0.96873 -0.00000 -0.00006 -0.00005 -0.00010 -0.96883 D14 1.07869 -0.00000 -0.00001 -0.00009 -0.00011 1.07858 D15 3.11205 -0.00000 -0.00002 -0.00006 -0.00009 3.11196 D16 -3.13392 0.00000 -0.00000 0.00007 0.00007 -3.13385 D17 0.01653 0.00000 -0.00002 0.00012 0.00010 0.01663 D18 -0.00468 0.00000 -0.00000 -0.00001 -0.00001 -0.00470 D19 -3.13741 0.00000 -0.00002 0.00004 0.00001 -3.13740 D20 3.13534 0.00000 -0.00002 0.00001 -0.00001 3.13534 D21 0.00466 0.00000 -0.00002 0.00009 0.00007 0.00473 D22 0.00304 -0.00000 0.00002 -0.00005 -0.00003 0.00301 D23 -2.07962 0.00000 0.00001 0.00001 0.00003 -2.07959 D24 2.08600 0.00000 0.00001 -0.00002 -0.00001 2.08599 D25 3.13724 -0.00000 0.00004 -0.00009 -0.00006 3.13718 D26 1.05457 0.00000 0.00003 -0.00003 0.00000 1.05458 D27 -1.06299 -0.00000 0.00003 -0.00006 -0.00003 -1.06302 D28 -0.00024 0.00000 -0.00003 0.00011 0.00008 -0.00016 D29 -3.13998 0.00000 -0.00000 0.00003 0.00003 -3.13995 D30 2.10226 -0.00001 -0.00008 0.00002 -0.00006 2.10220 D31 -1.03748 -0.00001 -0.00005 -0.00006 -0.00011 -1.03759 D32 -2.10365 0.00001 0.00003 0.00009 0.00012 -2.10353 D33 1.03980 0.00000 0.00006 0.00001 0.00007 1.03987 D34 -0.00249 -0.00000 0.00003 -0.00012 -0.00009 -0.00258 D35 3.13698 -0.00000 -0.00000 -0.00003 -0.00003 3.13695 D36 -1.39967 -0.00000 -0.00027 0.00001 -0.00026 -1.39993 D37 2.81802 -0.00000 -0.00031 0.00003 -0.00028 2.81774 D38 2.83099 -0.00000 -0.00028 -0.00001 -0.00029 2.83070 D39 0.76549 -0.00000 -0.00031 0.00001 -0.00030 0.76519 D40 0.73896 0.00000 -0.00030 0.00006 -0.00025 0.73871 D41 -1.32654 0.00000 -0.00034 0.00008 -0.00026 -1.32680 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000768 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-8.294853D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4857 -DE/DX = 0.0 ! ! R2 R(1,11) 1.5512 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0986 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3443 -DE/DX = 0.0 ! ! R6 R(2,6) 1.4411 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4786 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0797 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5183 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0325 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0324 -DE/DX = 0.0 ! ! R12 R(5,6) 1.2588 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0839 -DE/DX = 0.0 ! ! R14 R(11,12) 1.4558 -DE/DX = 0.0 ! ! R15 R(11,15) 1.0958 -DE/DX = 0.0 ! ! R16 R(11,16) 1.1028 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0181 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0168 -DE/DX = 0.0 ! ! A1 A(2,1,11) 113.2763 -DE/DX = 0.0 ! ! A2 A(2,1,17) 107.9209 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.3068 -DE/DX = 0.0 ! ! A4 A(11,1,17) 108.7181 -DE/DX = 0.0 ! ! A5 A(11,1,18) 108.9265 -DE/DX = 0.0 ! ! A6 A(17,1,18) 107.5187 -DE/DX = 0.0 ! ! A7 A(1,2,3) 129.8586 -DE/DX = 0.0 ! ! A8 A(1,2,6) 119.6342 -DE/DX = 0.0 ! ! A9 A(3,2,6) 110.5035 -DE/DX = 0.0 ! ! A10 A(2,3,4) 107.5967 -DE/DX = 0.0 ! ! A11 A(2,3,10) 133.2048 -DE/DX = 0.0 ! ! A12 A(4,3,10) 119.1967 -DE/DX = 0.0 ! ! A13 A(3,4,5) 101.6312 -DE/DX = 0.0 ! ! A14 A(3,4,8) 112.9161 -DE/DX = 0.0 ! ! A15 A(3,4,9) 112.9622 -DE/DX = 0.0 ! ! A16 A(5,4,8) 111.3079 -DE/DX = 0.0 ! ! A17 A(5,4,9) 111.3038 -DE/DX = 0.0 ! ! A18 A(8,4,9) 106.8004 -DE/DX = 0.0 ! ! A19 A(4,5,6) 111.2555 -DE/DX = 0.0 ! ! A20 A(4,5,7) 118.7074 -DE/DX = 0.0 ! ! A21 A(6,5,7) 130.0369 -DE/DX = 0.0 ! ! A22 A(2,6,5) 109.0122 -DE/DX = 0.0 ! ! A23 A(1,11,12) 108.3001 -DE/DX = 0.0 ! ! A24 A(1,11,15) 108.6525 -DE/DX = 0.0 ! ! A25 A(1,11,16) 109.1365 -DE/DX = 0.0 ! ! A26 A(12,11,15) 108.1966 -DE/DX = 0.0 ! ! A27 A(12,11,16) 115.2565 -DE/DX = 0.0 ! ! A28 A(15,11,16) 107.1331 -DE/DX = 0.0 ! ! A29 A(11,12,13) 111.0253 -DE/DX = 0.0 ! ! A30 A(11,12,14) 110.5992 -DE/DX = 0.0 ! ! A31 A(13,12,14) 106.7741 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) 115.4465 -DE/DX = 0.0 ! ! D2 D(11,1,2,6) -63.7907 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -124.1374 -DE/DX = 0.0 ! ! D4 D(17,1,2,6) 56.6253 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) -6.9435 -DE/DX = 0.0 ! ! D6 D(18,1,2,6) 173.8193 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -178.6584 -DE/DX = 0.0 ! ! D8 D(2,1,11,15) -61.3498 -DE/DX = 0.0 ! ! D9 D(2,1,11,16) 55.153 -DE/DX = 0.0 ! ! D10 D(17,1,11,12) 61.3792 -DE/DX = 0.0 ! ! D11 D(17,1,11,15) 178.6878 -DE/DX = 0.0 ! ! D12 D(17,1,11,16) -64.8094 -DE/DX = 0.0 ! ! D13 D(18,1,11,12) -55.5042 -DE/DX = 0.0 ! ! D14 D(18,1,11,15) 61.8044 -DE/DX = 0.0 ! ! D15 D(18,1,11,16) 178.3072 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -179.5605 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) 0.9472 -DE/DX = 0.0 ! ! D18 D(6,2,3,4) -0.2683 -DE/DX = 0.0 ! ! D19 D(6,2,3,10) -179.7606 -DE/DX = 0.0 ! ! D20 D(1,2,6,5) 179.642 -DE/DX = 0.0 ! ! D21 D(3,2,6,5) 0.267 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.1743 -DE/DX = 0.0 ! ! D23 D(2,3,4,8) -119.1536 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) 119.5191 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 179.7504 -DE/DX = 0.0 ! ! D26 D(10,3,4,8) 60.4226 -DE/DX = 0.0 ! ! D27 D(10,3,4,9) -60.9048 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -0.0138 -DE/DX = 0.0 ! ! D29 D(3,4,5,7) -179.9077 -DE/DX = 0.0 ! ! D30 D(8,4,5,6) 120.4506 -DE/DX = 0.0 ! ! D31 D(8,4,5,7) -59.4433 -DE/DX = 0.0 ! ! D32 D(9,4,5,6) -120.5302 -DE/DX = 0.0 ! ! D33 D(9,4,5,7) 59.5759 -DE/DX = 0.0 ! ! D34 D(4,5,6,2) -0.1426 -DE/DX = 0.0 ! ! D35 D(7,5,6,2) 179.7359 -DE/DX = 0.0 ! ! D36 D(1,11,12,13) -80.1951 -DE/DX = 0.0 ! ! D37 D(1,11,12,14) 161.4605 -DE/DX = 0.0 ! ! D38 D(15,11,12,13) 162.2039 -DE/DX = 0.0 ! ! D39 D(15,11,12,14) 43.8595 -DE/DX = 0.0 ! ! D40 D(16,11,12,13) 42.3391 -DE/DX = 0.0 ! ! D41 D(16,11,12,14) -76.0054 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073833 -0.029069 -0.018653 2 6 0 0.136015 0.002369 1.465431 3 6 0 1.202896 0.038022 2.282452 4 7 0 0.700801 0.046712 3.673195 5 6 0 -0.801381 0.005384 3.456573 6 7 0 -1.085095 -0.020368 2.230448 7 1 0 -1.452513 0.003775 4.323101 8 1 0 0.981284 0.891311 4.196608 9 1 0 1.022988 -0.765641 4.222790 10 1 0 2.267810 0.066364 2.106777 11 6 0 -0.540615 -1.338656 -0.578841 12 7 0 -0.519748 -1.267978 -2.032806 13 1 0 -1.295156 -0.708435 -2.382494 14 1 0 -0.621043 -2.195280 -2.437549 15 1 0 0.087279 -2.181312 -0.268149 16 1 0 -1.535922 -1.492123 -0.129454 17 1 0 -0.541662 0.818729 -0.349234 18 1 0 1.072481 0.103989 -0.443142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485719 0.000000 3 C 2.564053 1.344258 0.000000 4 N 3.745474 2.279292 1.478628 0.000000 5 C 3.583907 2.200765 2.323091 1.518283 0.000000 6 N 2.530148 1.441138 2.289328 2.296834 1.258785 7 H 4.602351 3.269510 3.349122 2.249663 1.083903 8 H 4.408967 2.993998 2.107417 1.032463 2.123773 9 H 4.408319 2.996596 2.107879 1.032364 2.123650 10 H 3.056158 2.227100 1.079679 2.215754 3.353446 11 C 1.551249 2.536775 3.622440 4.641139 4.261339 12 N 2.438040 3.779083 4.826446 5.981354 5.642167 13 H 2.814856 4.166536 5.344080 6.420706 5.903225 14 H 3.320599 4.542692 5.531076 6.641912 6.294134 15 H 2.166697 2.788572 3.560282 4.568883 4.409638 16 H 2.178099 2.751824 3.957241 4.672374 3.954955 17 H 1.098581 2.102070 3.252500 4.280147 3.900404 18 H 1.093249 2.128367 2.729510 4.133480 4.327686 6 7 8 9 10 6 N 0.000000 7 H 2.124799 0.000000 8 H 2.994473 2.593663 0.000000 9 H 2.994808 2.594257 1.657684 0.000000 10 H 3.356307 4.330913 2.589030 2.592165 0.000000 11 C 3.150627 5.163595 5.485785 5.082210 4.132055 12 N 4.477888 6.548660 6.761746 6.462573 5.165955 13 H 4.668705 6.745147 7.143245 7.000489 5.783477 14 H 5.170666 7.157763 7.490430 7.007626 5.840497 15 H 3.505300 5.312733 5.493114 4.800855 3.930272 16 H 2.817525 4.697862 5.543635 5.100767 4.679529 17 H 2.766616 4.829546 4.794717 5.085446 3.806729 18 H 3.437832 5.394693 4.706960 4.746539 2.816437 11 12 13 14 15 11 C 0.000000 12 N 1.455831 0.000000 13 H 2.054185 1.018150 0.000000 14 H 2.048187 1.016842 1.633452 0.000000 15 H 1.095832 2.077661 2.924201 2.282151 0.000000 16 H 1.102786 2.169240 2.397567 2.580453 1.768898 17 H 2.169570 2.681276 2.652194 3.667644 3.066332 18 H 2.168345 2.635245 3.166516 3.483148 2.494764 16 17 18 16 H 0.000000 17 H 2.525251 0.000000 18 H 3.074043 1.767804 0.000000 Stoichiometry C5H10N3(1+) Framework group C1[X(C5H10N3)] 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 1.103690 0.422298 -0.570236 2 6 0 -0.337845 0.232935 -0.264492 3 6 0 -1.278722 1.140708 0.048124 4 7 0 -2.547055 0.412782 0.266750 5 6 0 -2.121222 -1.024086 0.023318 6 7 0 -0.898164 -1.094815 -0.265936 7 1 0 -2.862985 -1.809290 0.113243 8 1 0 -3.292784 0.699037 -0.387410 9 1 0 -2.923019 0.536140 1.220276 10 1 0 -1.264164 2.215543 0.149236 11 6 0 2.043377 -0.240146 0.471172 12 7 0 3.419803 0.037552 0.086751 13 1 0 3.727601 -0.593605 -0.650493 14 1 0 4.046773 -0.103726 0.874733 15 1 0 1.861898 0.219396 1.449300 16 1 0 1.786570 -1.308793 0.561626 17 1 0 1.301311 -0.021098 -1.555745 18 1 0 1.341056 1.487498 -0.635043 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1704923 1.0243577 0.9360499 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.67146 -14.55155 -14.42239 -10.48039 -10.42793 Alpha occ. eigenvalues -- -10.42696 -10.33890 -10.33681 -1.24401 -1.12604 Alpha occ. eigenvalues -- -0.99990 -0.97368 -0.88934 -0.83255 -0.79534 Alpha occ. eigenvalues -- -0.78843 -0.76526 -0.72268 -0.67357 -0.64223 Alpha occ. eigenvalues -- -0.61321 -0.59583 -0.58519 -0.54979 -0.52705 Alpha occ. eigenvalues -- -0.51005 -0.48911 -0.47833 -0.44715 -0.34552 Alpha virt. eigenvalues -- -0.24583 -0.15303 -0.14124 -0.09617 -0.08675 Alpha virt. eigenvalues -- -0.06398 -0.04266 -0.02280 -0.00335 0.00895 Alpha virt. eigenvalues -- 0.01815 0.03984 0.04783 0.07629 0.09474 Alpha virt. eigenvalues -- 0.09770 0.12680 0.14431 0.19873 0.23038 Alpha virt. eigenvalues -- 0.32619 0.33136 0.36458 0.38042 0.39291 Alpha virt. eigenvalues -- 0.40362 0.43716 0.44044 0.45349 0.46678 Alpha virt. eigenvalues -- 0.48419 0.52498 0.54579 0.55436 0.57501 Alpha virt. eigenvalues -- 0.59650 0.61350 0.62805 0.63425 0.64156 Alpha virt. eigenvalues -- 0.65806 0.66249 0.66886 0.68901 0.69186 Alpha virt. eigenvalues -- 0.74284 0.76766 0.78601 0.80109 0.81663 Alpha virt. eigenvalues -- 0.83294 0.85049 0.86669 0.90861 0.96195 Alpha virt. eigenvalues -- 1.00054 1.08437 1.12649 1.17002 1.20449 Alpha virt. eigenvalues -- 1.23026 1.24978 1.30084 1.30648 1.32116 Alpha virt. eigenvalues -- 1.41077 1.44331 1.51567 1.58779 1.61046 Alpha virt. eigenvalues -- 1.64459 1.68970 1.71725 1.74130 1.78145 Alpha virt. eigenvalues -- 1.78909 1.80781 1.82232 1.84032 1.90146 Alpha virt. eigenvalues -- 1.95519 1.99630 2.03113 2.06578 2.09433 Alpha virt. eigenvalues -- 2.14687 2.16526 2.18619 2.21421 2.22147 Alpha virt. eigenvalues -- 2.31031 2.33520 2.35666 2.37262 2.41977 Alpha virt. eigenvalues -- 2.44086 2.51357 2.54890 2.61520 2.68598 Alpha virt. eigenvalues -- 2.81495 2.92578 3.63665 3.68569 3.79790 Alpha virt. eigenvalues -- 3.90876 3.99620 4.07130 4.25220 4.38056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249243 0.332322 -0.074816 0.003778 0.005260 -0.057038 2 C 0.332322 4.647460 0.579915 -0.055408 -0.031371 0.321200 3 C -0.074816 0.579915 5.195104 0.203895 -0.107069 -0.064034 4 N 0.003778 -0.055408 0.203895 6.957058 0.157834 -0.068053 5 C 0.005260 -0.031371 -0.107069 0.157834 4.833049 0.554263 6 N -0.057038 0.321200 -0.064034 -0.068053 0.554263 6.651140 7 H -0.000134 0.004020 0.003010 -0.049926 0.375982 -0.028209 8 H -0.000049 -0.000074 -0.017098 0.285565 -0.006978 0.000997 9 H 0.000025 0.000503 -0.017772 0.286245 -0.007536 0.001016 10 H -0.001415 -0.011797 0.365612 -0.036880 0.002953 0.003486 11 C 0.323420 -0.023793 -0.000052 -0.000113 0.000519 -0.002650 12 N -0.066161 0.004205 -0.000039 0.000000 -0.000001 0.000012 13 H -0.002565 -0.000202 0.000000 -0.000000 -0.000000 -0.000004 14 H 0.005908 -0.000207 0.000000 -0.000000 -0.000000 0.000000 15 H -0.036898 -0.001858 0.001630 -0.000026 -0.000049 -0.000399 16 H -0.064479 0.002165 0.000404 0.000027 0.000109 0.005894 17 H 0.360011 -0.027435 0.002927 -0.000152 0.000098 -0.002451 18 H 0.361343 -0.028586 -0.004143 0.000124 -0.000163 0.003483 7 8 9 10 11 12 1 C -0.000134 -0.000049 0.000025 -0.001415 0.323420 -0.066161 2 C 0.004020 -0.000074 0.000503 -0.011797 -0.023793 0.004205 3 C 0.003010 -0.017098 -0.017772 0.365612 -0.000052 -0.000039 4 N -0.049926 0.285565 0.286245 -0.036880 -0.000113 0.000000 5 C 0.375982 -0.006978 -0.007536 0.002953 0.000519 -0.000001 6 N -0.028209 0.000997 0.001016 0.003486 -0.002650 0.000012 7 H 0.427312 0.001217 0.001159 -0.000012 0.000004 -0.000000 8 H 0.001217 0.311165 -0.017885 0.000676 -0.000004 0.000000 9 H 0.001159 -0.017885 0.311672 0.000592 0.000014 -0.000000 10 H -0.000012 0.000676 0.000592 0.426699 0.000075 0.000000 11 C 0.000004 -0.000004 0.000014 0.000075 4.887455 0.327096 12 N -0.000000 0.000000 -0.000000 0.000000 0.327096 6.884525 13 H 0.000000 0.000000 0.000000 0.000000 -0.034610 0.316068 14 H 0.000000 -0.000000 0.000000 0.000000 -0.030686 0.318510 15 H -0.000000 0.000001 -0.000006 -0.000016 0.380364 -0.036599 16 H 0.000004 -0.000000 -0.000003 0.000002 0.379567 -0.039141 17 H -0.000000 0.000019 -0.000005 -0.000018 -0.030726 -0.002577 18 H 0.000002 -0.000001 -0.000003 0.001450 -0.027552 0.007369 13 14 15 16 17 18 1 C -0.002565 0.005908 -0.036898 -0.064479 0.360011 0.361343 2 C -0.000202 -0.000207 -0.001858 0.002165 -0.027435 -0.028586 3 C 0.000000 0.000000 0.001630 0.000404 0.002927 -0.004143 4 N -0.000000 -0.000000 -0.000026 0.000027 -0.000152 0.000124 5 C -0.000000 -0.000000 -0.000049 0.000109 0.000098 -0.000163 6 N -0.000004 0.000000 -0.000399 0.005894 -0.002451 0.003483 7 H 0.000000 0.000000 -0.000000 0.000004 -0.000000 0.000002 8 H 0.000000 -0.000000 0.000001 -0.000000 0.000019 -0.000001 9 H 0.000000 0.000000 -0.000006 -0.000003 -0.000005 -0.000003 10 H 0.000000 0.000000 -0.000016 0.000002 -0.000018 0.001450 11 C -0.034610 -0.030686 0.380364 0.379567 -0.030726 -0.027552 12 N 0.316068 0.318510 -0.036599 -0.039141 -0.002577 0.007369 13 H 0.432358 -0.029909 0.005895 -0.006702 0.003351 -0.000600 14 H -0.029909 0.416353 -0.006740 -0.000213 -0.000099 -0.000035 15 H 0.005895 -0.006740 0.577894 -0.041463 0.005079 -0.005729 16 H -0.006702 -0.000213 -0.041463 0.606105 -0.004774 0.005454 17 H 0.003351 -0.000099 0.005079 -0.004774 0.525003 -0.028410 18 H -0.000600 -0.000035 -0.005729 0.005454 -0.028410 0.517345 Mulliken charges: 1 1 C -0.337756 2 C 0.288940 3 C -0.067475 4 N -0.683969 5 C 0.223100 6 N -0.318654 7 H 0.265573 8 H 0.442450 9 H 0.441986 10 H 0.248594 11 C -0.148328 12 N -0.713269 13 H 0.316919 14 H 0.327119 15 H 0.158919 16 H 0.157042 17 H 0.200157 18 H 0.198652 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.061053 2 C 0.288940 3 C 0.181119 4 N 0.200467 5 C 0.488673 6 N -0.318654 11 C 0.167633 12 N -0.069231 Electronic spatial extent (au): = 1223.2358 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.9909 Y= 0.9701 Z= 1.4716 Tot= 9.1621 Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9567 YY= -41.6250 ZZ= -42.5721 XY= -7.1975 XZ= -2.2172 YZ= 0.6358 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 24.7612 YY= -11.9070 ZZ= -12.8542 XY= -7.1975 XZ= -2.2172 YZ= 0.6358 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -75.8055 YYY= 7.2563 ZZZ= 4.3969 XYY= -17.7514 XXY= -15.9285 XXZ= 17.1985 XZZ= -1.4930 YZZ= 0.6855 YYZ= 2.0472 XYZ= 1.2954 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -747.4922 YYYY= -188.5607 ZZZZ= -89.5042 XXXY= -95.8944 XXXZ= 9.8943 YYYX= -2.6920 YYYZ= 0.0582 ZZZX= -10.1885 ZZZY= 4.4830 XXYY= -205.1807 XXZZ= -173.8174 YYZZ= -54.2445 XXYZ= 10.1050 YYXZ= -5.6049 ZZXY= -7.9995 N-N= 3.671123327755D+02 E-N=-1.559921203054D+03 KE= 3.570288805635D+02 B after Tr= 0.000561 -0.021315 0.019136 Rot= 0.999989 0.001665 0.000913 -0.004296 Ang= 0.54 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 N,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 N,2,B5,3,A4,4,D3,0 H,5,B6,6,A5,2,D4,0 H,4,B7,3,A6,2,D5,0 H,4,B8,3,A7,2,D6,0 H,3,B9,4,A8,5,D7,0 C,1,B10,2,A9,3,D8,0 N,11,B11,1,A10,2,D9,0 H,12,B12,11,A11,1,D10,0 H,12,B13,11,A12,1,D11,0 H,11,B14,1,A13,2,D12,0 H,11,B15,1,A14,2,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 Variables: B1=1.48571909 B2=1.34425821 B3=1.47862846 B4=1.51828304 B5=1.44113815 B6=1.08390286 B7=1.03246276 B8=1.03236445 B9=1.0796788 B10=1.5512492 B11=1.45583104 B12=1.01814977 B13=1.0168416 B14=1.09583218 B15=1.10278649 B16=1.09858128 B17=1.09324922 A1=129.85860101 A2=107.59673263 A3=101.63122963 A4=110.50354533 A5=130.03693824 A6=112.91610869 A7=112.96219307 A8=119.19666792 A9=113.27627088 A10=108.30012551 A11=111.02526254 A12=110.59918854 A13=108.65247234 A14=109.13650974 A15=107.92088607 A16=110.30684666 D1=-179.5604559 D2=0.17427515 D3=-0.26826196 D4=179.73585019 D5=-119.15355111 D6=119.51907169 D7=179.75038423 D8=115.44653842 D9=-178.6584392 D10=-80.19510582 D11=161.46047606 D12=-61.34980778 D13=55.15296319 D14=-124.13739544 D15=-6.94347929 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\FOpt\RB3LYP\6-31G(d)\C5H10N3(1+)\BESSELMAN\31-Au g-2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C5H10N3(+1) pr otonated histamine 2\\1,1\C,0.0738327859,-0.0290694301,-0.018653326\C, 0.136014916,0.0023692886,1.4654309712\C,1.2028964412,0.0380218116,2.28 24516759\N,0.70080138,0.046712029,3.6731950585\C,-0.8013805204,0.00538 42489,3.456573379\N,-1.0850954551,-0.0203679173,2.2304483958\H,-1.4525 126771,0.0037745495,4.3231007813\H,0.9812841761,0.8913114096,4.1966075 61\H,1.0229884793,-0.7656409498,4.2227898821\H,2.2678103386,0.06636363 64,2.1067774486\C,-0.5406146027,-1.3386564871,-0.5788409947\N,-0.51974 77867,-1.2679778583,-2.0328056204\H,-1.2951564295,-0.7084350104,-2.382 4943329\H,-0.6210429131,-2.1952796478,-2.4375493953\H,0.0872788857,-2. 1813118888,-0.2681485134\H,-1.5359221116,-1.4921229688,-0.1294535747\H ,-0.5416624912,0.8187294352,-0.3492338409\H,1.072481048,0.1039892514,- 0.4431423105\\Version=ES64L-G16RevC.01\State=1-A\HF=-360.4954976\RMSD= 8.698e-09\RMSF=9.858e-06\Dipole=0.9533516,0.3438234,3.4592414\Quadrupo le=-6.6840298,-8.477156,15.1611858,1.7794291,8.8839066,5.5305636\PG=C0 1 [X(C5H10N3)]\\@ The archive entry for this job was punched. Age does not diminish the extreme disappointment of having a scoop of ice cream fall from the cone. -- Jim Fiebig Job cpu time: 0 days 0 hours 27 minutes 25.4 seconds. Elapsed time: 0 days 0 hours 2 minutes 19.5 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 31 20:49:57 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/514266/Gau-22345.chk" ---------------------------------- C5H10N3(+1) protonated histamine 2 ---------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0738327859,-0.0290694301,-0.018653326 C,0,0.136014916,0.0023692886,1.4654309712 C,0,1.2028964412,0.0380218116,2.2824516759 N,0,0.70080138,0.046712029,3.6731950585 C,0,-0.8013805204,0.0053842489,3.456573379 N,0,-1.0850954551,-0.0203679173,2.2304483958 H,0,-1.4525126771,0.0037745495,4.3231007813 H,0,0.9812841761,0.8913114096,4.196607561 H,0,1.0229884793,-0.7656409498,4.2227898821 H,0,2.2678103386,0.0663636364,2.1067774486 C,0,-0.5406146027,-1.3386564871,-0.5788409947 N,0,-0.5197477867,-1.2679778583,-2.0328056204 H,0,-1.2951564295,-0.7084350104,-2.3824943329 H,0,-0.6210429131,-2.1952796478,-2.4375493953 H,0,0.0872788857,-2.1813118888,-0.2681485134 H,0,-1.5359221116,-1.4921229688,-0.1294535747 H,0,-0.5416624912,0.8187294352,-0.3492338409 H,0,1.072481048,0.1039892514,-0.4431423105 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4857 calculate D2E/DX2 analytically ! ! R2 R(1,11) 1.5512 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0986 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0932 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3443 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.4411 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4786 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0797 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5183 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0325 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.0324 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.2588 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.0839 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.4558 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.0958 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.1028 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0181 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0168 calculate D2E/DX2 analytically ! ! A1 A(2,1,11) 113.2763 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 107.9209 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 110.3068 calculate D2E/DX2 analytically ! ! A4 A(11,1,17) 108.7181 calculate D2E/DX2 analytically ! ! A5 A(11,1,18) 108.9265 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 107.5187 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 129.8586 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 119.6342 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 110.5035 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 107.5967 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 133.2048 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 119.1967 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 101.6312 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 112.9161 calculate D2E/DX2 analytically ! ! A15 A(3,4,9) 112.9622 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 111.3079 calculate D2E/DX2 analytically ! ! A17 A(5,4,9) 111.3038 calculate D2E/DX2 analytically ! ! A18 A(8,4,9) 106.8004 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 111.2555 calculate D2E/DX2 analytically ! ! A20 A(4,5,7) 118.7074 calculate D2E/DX2 analytically ! ! A21 A(6,5,7) 130.0369 calculate D2E/DX2 analytically ! ! A22 A(2,6,5) 109.0122 calculate D2E/DX2 analytically ! ! A23 A(1,11,12) 108.3001 calculate D2E/DX2 analytically ! ! A24 A(1,11,15) 108.6525 calculate D2E/DX2 analytically ! ! A25 A(1,11,16) 109.1365 calculate D2E/DX2 analytically ! ! A26 A(12,11,15) 108.1966 calculate D2E/DX2 analytically ! ! A27 A(12,11,16) 115.2565 calculate D2E/DX2 analytically ! ! A28 A(15,11,16) 107.1331 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 111.0253 calculate D2E/DX2 analytically ! ! A30 A(11,12,14) 110.5992 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 106.7741 calculate D2E/DX2 analytically ! ! D1 D(11,1,2,3) 115.4465 calculate D2E/DX2 analytically ! ! D2 D(11,1,2,6) -63.7907 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) -124.1374 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,6) 56.6253 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) -6.9435 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,6) 173.8193 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) -178.6584 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,15) -61.3498 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,16) 55.153 calculate D2E/DX2 analytically ! ! D10 D(17,1,11,12) 61.3792 calculate D2E/DX2 analytically ! ! D11 D(17,1,11,15) 178.6878 calculate D2E/DX2 analytically ! ! D12 D(17,1,11,16) -64.8094 calculate D2E/DX2 analytically ! ! D13 D(18,1,11,12) -55.5042 calculate D2E/DX2 analytically ! ! D14 D(18,1,11,15) 61.8044 calculate D2E/DX2 analytically ! ! D15 D(18,1,11,16) 178.3072 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -179.5605 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,10) 0.9472 calculate D2E/DX2 analytically ! ! D18 D(6,2,3,4) -0.2683 calculate D2E/DX2 analytically ! ! D19 D(6,2,3,10) -179.7606 calculate D2E/DX2 analytically ! ! D20 D(1,2,6,5) 179.642 calculate D2E/DX2 analytically ! ! D21 D(3,2,6,5) 0.267 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.1743 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,8) -119.1536 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,9) 119.5191 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) 179.7504 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,8) 60.4226 calculate D2E/DX2 analytically ! ! D27 D(10,3,4,9) -60.9048 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -0.0138 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,7) -179.9077 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,6) 120.4506 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,7) -59.4433 calculate D2E/DX2 analytically ! ! D32 D(9,4,5,6) -120.5302 calculate D2E/DX2 analytically ! ! D33 D(9,4,5,7) 59.5759 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,2) -0.1426 calculate D2E/DX2 analytically ! ! D35 D(7,5,6,2) 179.7359 calculate D2E/DX2 analytically ! ! D36 D(1,11,12,13) -80.1951 calculate D2E/DX2 analytically ! ! D37 D(1,11,12,14) 161.4605 calculate D2E/DX2 analytically ! ! D38 D(15,11,12,13) 162.2039 calculate D2E/DX2 analytically ! ! D39 D(15,11,12,14) 43.8595 calculate D2E/DX2 analytically ! ! D40 D(16,11,12,13) 42.3391 calculate D2E/DX2 analytically ! ! D41 D(16,11,12,14) -76.0054 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073833 -0.029069 -0.018653 2 6 0 0.136015 0.002369 1.465431 3 6 0 1.202896 0.038022 2.282452 4 7 0 0.700801 0.046712 3.673195 5 6 0 -0.801381 0.005384 3.456573 6 7 0 -1.085095 -0.020368 2.230448 7 1 0 -1.452513 0.003775 4.323101 8 1 0 0.981284 0.891311 4.196608 9 1 0 1.022988 -0.765641 4.222790 10 1 0 2.267810 0.066364 2.106777 11 6 0 -0.540615 -1.338656 -0.578841 12 7 0 -0.519748 -1.267978 -2.032806 13 1 0 -1.295156 -0.708435 -2.382494 14 1 0 -0.621043 -2.195280 -2.437549 15 1 0 0.087279 -2.181312 -0.268149 16 1 0 -1.535922 -1.492123 -0.129454 17 1 0 -0.541662 0.818729 -0.349234 18 1 0 1.072481 0.103989 -0.443142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485719 0.000000 3 C 2.564053 1.344258 0.000000 4 N 3.745474 2.279292 1.478628 0.000000 5 C 3.583907 2.200765 2.323091 1.518283 0.000000 6 N 2.530148 1.441138 2.289328 2.296834 1.258785 7 H 4.602351 3.269510 3.349122 2.249663 1.083903 8 H 4.408967 2.993998 2.107417 1.032463 2.123773 9 H 4.408319 2.996596 2.107879 1.032364 2.123650 10 H 3.056158 2.227100 1.079679 2.215754 3.353446 11 C 1.551249 2.536775 3.622440 4.641139 4.261339 12 N 2.438040 3.779083 4.826446 5.981354 5.642167 13 H 2.814856 4.166536 5.344080 6.420706 5.903225 14 H 3.320599 4.542692 5.531076 6.641912 6.294134 15 H 2.166697 2.788572 3.560282 4.568883 4.409638 16 H 2.178099 2.751824 3.957241 4.672374 3.954955 17 H 1.098581 2.102070 3.252500 4.280147 3.900404 18 H 1.093249 2.128367 2.729510 4.133480 4.327686 6 7 8 9 10 6 N 0.000000 7 H 2.124799 0.000000 8 H 2.994473 2.593663 0.000000 9 H 2.994808 2.594257 1.657684 0.000000 10 H 3.356307 4.330913 2.589030 2.592165 0.000000 11 C 3.150627 5.163595 5.485785 5.082210 4.132055 12 N 4.477888 6.548660 6.761746 6.462573 5.165955 13 H 4.668705 6.745147 7.143245 7.000489 5.783477 14 H 5.170666 7.157763 7.490430 7.007626 5.840497 15 H 3.505300 5.312733 5.493114 4.800855 3.930272 16 H 2.817525 4.697862 5.543635 5.100767 4.679529 17 H 2.766616 4.829546 4.794717 5.085446 3.806729 18 H 3.437832 5.394693 4.706960 4.746539 2.816437 11 12 13 14 15 11 C 0.000000 12 N 1.455831 0.000000 13 H 2.054185 1.018150 0.000000 14 H 2.048187 1.016842 1.633452 0.000000 15 H 1.095832 2.077661 2.924201 2.282151 0.000000 16 H 1.102786 2.169240 2.397567 2.580453 1.768898 17 H 2.169570 2.681276 2.652194 3.667644 3.066332 18 H 2.168345 2.635245 3.166516 3.483148 2.494764 16 17 18 16 H 0.000000 17 H 2.525251 0.000000 18 H 3.074043 1.767804 0.000000 Stoichiometry C5H10N3(1+) Framework group C1[X(C5H10N3)] 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 1.103690 0.422298 -0.570236 2 6 0 -0.337845 0.232935 -0.264492 3 6 0 -1.278722 1.140708 0.048124 4 7 0 -2.547055 0.412782 0.266750 5 6 0 -2.121222 -1.024086 0.023318 6 7 0 -0.898164 -1.094815 -0.265936 7 1 0 -2.862985 -1.809290 0.113243 8 1 0 -3.292784 0.699037 -0.387410 9 1 0 -2.923019 0.536140 1.220276 10 1 0 -1.264164 2.215543 0.149236 11 6 0 2.043377 -0.240146 0.471172 12 7 0 3.419803 0.037552 0.086751 13 1 0 3.727601 -0.593605 -0.650493 14 1 0 4.046773 -0.103726 0.874733 15 1 0 1.861898 0.219396 1.449300 16 1 0 1.786570 -1.308793 0.561626 17 1 0 1.301311 -0.021098 -1.555745 18 1 0 1.341056 1.487498 -0.635043 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1704923 1.0243577 0.9360499 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.1123327755 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= 140 RedAO= T EigKep= 1.50D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/514266/Gau-22345.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -360.495497563 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 140 NOA= 30 NOB= 30 NVA= 110 NVB= 110 **** Warning!!: The smallest alpha delta epsilon is 0.99691830D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=60310242. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.79D-15 1.75D-09 XBig12= 7.41D+01 4.26D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.79D-15 1.75D-09 XBig12= 1.64D+01 7.86D-01. 54 vectors produced by pass 2 Test12= 5.79D-15 1.75D-09 XBig12= 1.03D-01 4.27D-02. 54 vectors produced by pass 3 Test12= 5.79D-15 1.75D-09 XBig12= 1.87D-04 2.52D-03. 54 vectors produced by pass 4 Test12= 5.79D-15 1.75D-09 XBig12= 1.86D-07 6.90D-05. 32 vectors produced by pass 5 Test12= 5.79D-15 1.75D-09 XBig12= 1.11D-10 1.43D-06. 3 vectors produced by pass 6 Test12= 5.79D-15 1.75D-09 XBig12= 6.19D-14 3.88D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 305 with 57 vectors. Isotropic polarizability for W= 0.000000 67.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.67146 -14.55155 -14.42239 -10.48039 -10.42793 Alpha occ. eigenvalues -- -10.42696 -10.33890 -10.33681 -1.24401 -1.12604 Alpha occ. eigenvalues -- -0.99990 -0.97368 -0.88934 -0.83255 -0.79534 Alpha occ. eigenvalues -- -0.78843 -0.76526 -0.72268 -0.67357 -0.64223 Alpha occ. eigenvalues -- -0.61321 -0.59583 -0.58519 -0.54979 -0.52705 Alpha occ. eigenvalues -- -0.51005 -0.48911 -0.47833 -0.44715 -0.34552 Alpha virt. eigenvalues -- -0.24583 -0.15303 -0.14124 -0.09617 -0.08675 Alpha virt. eigenvalues -- -0.06398 -0.04266 -0.02280 -0.00335 0.00895 Alpha virt. eigenvalues -- 0.01815 0.03984 0.04783 0.07629 0.09474 Alpha virt. eigenvalues -- 0.09770 0.12680 0.14431 0.19873 0.23038 Alpha virt. eigenvalues -- 0.32619 0.33136 0.36458 0.38042 0.39291 Alpha virt. eigenvalues -- 0.40362 0.43716 0.44044 0.45349 0.46678 Alpha virt. eigenvalues -- 0.48419 0.52498 0.54579 0.55436 0.57501 Alpha virt. eigenvalues -- 0.59650 0.61350 0.62805 0.63425 0.64156 Alpha virt. eigenvalues -- 0.65806 0.66249 0.66886 0.68901 0.69186 Alpha virt. eigenvalues -- 0.74284 0.76766 0.78601 0.80109 0.81663 Alpha virt. eigenvalues -- 0.83294 0.85049 0.86669 0.90861 0.96195 Alpha virt. eigenvalues -- 1.00054 1.08437 1.12649 1.17002 1.20449 Alpha virt. eigenvalues -- 1.23026 1.24978 1.30084 1.30648 1.32116 Alpha virt. eigenvalues -- 1.41077 1.44331 1.51567 1.58779 1.61046 Alpha virt. eigenvalues -- 1.64459 1.68970 1.71725 1.74130 1.78145 Alpha virt. eigenvalues -- 1.78909 1.80781 1.82232 1.84032 1.90146 Alpha virt. eigenvalues -- 1.95519 1.99630 2.03113 2.06578 2.09433 Alpha virt. eigenvalues -- 2.14687 2.16526 2.18619 2.21421 2.22147 Alpha virt. eigenvalues -- 2.31031 2.33520 2.35666 2.37262 2.41977 Alpha virt. eigenvalues -- 2.44086 2.51357 2.54890 2.61520 2.68598 Alpha virt. eigenvalues -- 2.81495 2.92578 3.63665 3.68569 3.79790 Alpha virt. eigenvalues -- 3.90876 3.99620 4.07130 4.25220 4.38056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249244 0.332322 -0.074816 0.003778 0.005260 -0.057038 2 C 0.332322 4.647460 0.579915 -0.055408 -0.031371 0.321200 3 C -0.074816 0.579915 5.195103 0.203895 -0.107069 -0.064034 4 N 0.003778 -0.055408 0.203895 6.957058 0.157834 -0.068053 5 C 0.005260 -0.031371 -0.107069 0.157834 4.833050 0.554263 6 N -0.057038 0.321200 -0.064034 -0.068053 0.554263 6.651140 7 H -0.000134 0.004020 0.003010 -0.049926 0.375982 -0.028209 8 H -0.000049 -0.000074 -0.017098 0.285565 -0.006978 0.000997 9 H 0.000025 0.000503 -0.017772 0.286244 -0.007536 0.001016 10 H -0.001415 -0.011797 0.365612 -0.036880 0.002953 0.003486 11 C 0.323420 -0.023793 -0.000052 -0.000113 0.000519 -0.002650 12 N -0.066161 0.004205 -0.000039 0.000000 -0.000001 0.000012 13 H -0.002565 -0.000202 0.000000 -0.000000 -0.000000 -0.000004 14 H 0.005908 -0.000207 0.000000 -0.000000 -0.000000 0.000000 15 H -0.036898 -0.001858 0.001630 -0.000026 -0.000049 -0.000399 16 H -0.064479 0.002165 0.000404 0.000027 0.000109 0.005894 17 H 0.360011 -0.027435 0.002927 -0.000152 0.000098 -0.002451 18 H 0.361343 -0.028586 -0.004143 0.000124 -0.000163 0.003483 7 8 9 10 11 12 1 C -0.000134 -0.000049 0.000025 -0.001415 0.323420 -0.066161 2 C 0.004020 -0.000074 0.000503 -0.011797 -0.023793 0.004205 3 C 0.003010 -0.017098 -0.017772 0.365612 -0.000052 -0.000039 4 N -0.049926 0.285565 0.286244 -0.036880 -0.000113 0.000000 5 C 0.375982 -0.006978 -0.007536 0.002953 0.000519 -0.000001 6 N -0.028209 0.000997 0.001016 0.003486 -0.002650 0.000012 7 H 0.427312 0.001217 0.001159 -0.000012 0.000004 -0.000000 8 H 0.001217 0.311165 -0.017885 0.000676 -0.000004 0.000000 9 H 0.001159 -0.017885 0.311672 0.000592 0.000014 -0.000000 10 H -0.000012 0.000676 0.000592 0.426699 0.000075 0.000000 11 C 0.000004 -0.000004 0.000014 0.000075 4.887455 0.327096 12 N -0.000000 0.000000 -0.000000 0.000000 0.327096 6.884525 13 H 0.000000 0.000000 0.000000 0.000000 -0.034610 0.316068 14 H 0.000000 -0.000000 0.000000 0.000000 -0.030686 0.318510 15 H -0.000000 0.000001 -0.000006 -0.000016 0.380364 -0.036599 16 H 0.000004 -0.000000 -0.000003 0.000002 0.379567 -0.039141 17 H -0.000000 0.000019 -0.000005 -0.000018 -0.030726 -0.002577 18 H 0.000002 -0.000001 -0.000003 0.001450 -0.027552 0.007369 13 14 15 16 17 18 1 C -0.002565 0.005908 -0.036898 -0.064479 0.360011 0.361343 2 C -0.000202 -0.000207 -0.001858 0.002165 -0.027435 -0.028586 3 C 0.000000 0.000000 0.001630 0.000404 0.002927 -0.004143 4 N -0.000000 -0.000000 -0.000026 0.000027 -0.000152 0.000124 5 C -0.000000 -0.000000 -0.000049 0.000109 0.000098 -0.000163 6 N -0.000004 0.000000 -0.000399 0.005894 -0.002451 0.003483 7 H 0.000000 0.000000 -0.000000 0.000004 -0.000000 0.000002 8 H 0.000000 -0.000000 0.000001 -0.000000 0.000019 -0.000001 9 H 0.000000 0.000000 -0.000006 -0.000003 -0.000005 -0.000003 10 H 0.000000 0.000000 -0.000016 0.000002 -0.000018 0.001450 11 C -0.034610 -0.030686 0.380364 0.379567 -0.030726 -0.027552 12 N 0.316068 0.318510 -0.036599 -0.039141 -0.002577 0.007369 13 H 0.432358 -0.029909 0.005895 -0.006702 0.003351 -0.000600 14 H -0.029909 0.416353 -0.006740 -0.000213 -0.000099 -0.000035 15 H 0.005895 -0.006740 0.577894 -0.041463 0.005079 -0.005729 16 H -0.006702 -0.000213 -0.041463 0.606105 -0.004774 0.005454 17 H 0.003351 -0.000099 0.005079 -0.004774 0.525003 -0.028410 18 H -0.000600 -0.000035 -0.005729 0.005454 -0.028410 0.517345 Mulliken charges: 1 1 C -0.337756 2 C 0.288939 3 C -0.067474 4 N -0.683969 5 C 0.223100 6 N -0.318654 7 H 0.265573 8 H 0.442450 9 H 0.441986 10 H 0.248594 11 C -0.148329 12 N -0.713268 13 H 0.316919 14 H 0.327119 15 H 0.158919 16 H 0.157042 17 H 0.200157 18 H 0.198652 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.061053 2 C 0.288939 3 C 0.181120 4 N 0.200467 5 C 0.488673 6 N -0.318654 11 C 0.167633 12 N -0.069231 APT charges: 1 1 C -0.090830 2 C 0.440691 3 C -0.073771 4 N -0.307264 5 C 0.346498 6 N -0.334709 7 H 0.132052 8 H 0.265014 9 H 0.259055 10 H 0.140037 11 C 0.492245 12 N -0.486680 13 H 0.147269 14 H 0.147590 15 H -0.035736 16 H -0.085726 17 H 0.026249 18 H 0.018016 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046565 2 C 0.440691 3 C 0.066266 4 N 0.216805 5 C 0.478550 6 N -0.334709 11 C 0.370783 12 N -0.191821 Electronic spatial extent (au): = 1223.2358 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.9910 Y= 0.9701 Z= 1.4716 Tot= 9.1621 Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9567 YY= -41.6250 ZZ= -42.5721 XY= -7.1975 XZ= -2.2172 YZ= 0.6358 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 24.7612 YY= -11.9070 ZZ= -12.8542 XY= -7.1975 XZ= -2.2172 YZ= 0.6358 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -75.8055 YYY= 7.2563 ZZZ= 4.3969 XYY= -17.7514 XXY= -15.9285 XXZ= 17.1985 XZZ= -1.4930 YZZ= 0.6855 YYZ= 2.0472 XYZ= 1.2954 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -747.4921 YYYY= -188.5607 ZZZZ= -89.5042 XXXY= -95.8944 XXXZ= 9.8943 YYYX= -2.6920 YYYZ= 0.0582 ZZZX= -10.1885 ZZZY= 4.4830 XXYY= -205.1807 XXZZ= -173.8174 YYZZ= -54.2445 XXYZ= 10.1050 YYXZ= -5.6049 ZZXY= -7.9996 N-N= 3.671123327755D+02 E-N=-1.559921205027D+03 KE= 3.570288807847D+02 Exact polarizability: 92.368 -1.682 63.295 -4.949 2.195 46.696 Approx polarizability: 123.710 -7.542 100.364 -11.370 6.541 69.999 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.0632 -1.8260 0.0011 0.0012 0.0013 5.1210 Low frequencies --- 73.1880 83.9904 116.9713 Diagonal vibrational polarizability: 33.1865010 17.0843918 106.7689026 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 73.1872 83.9903 116.9713 Red. masses -- 3.1297 2.1695 3.8023 Frc consts -- 0.0099 0.0090 0.0307 IR Inten -- 13.9486 5.7615 6.2832 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.16 0.14 -0.00 0.04 0.01 -0.00 0.11 -0.14 2 6 -0.00 0.08 0.09 -0.00 0.03 0.01 0.00 0.10 -0.16 3 6 -0.11 0.04 -0.08 -0.02 -0.01 0.05 -0.03 0.03 -0.09 4 7 -0.07 -0.05 -0.14 -0.01 -0.04 0.01 0.06 -0.07 0.14 5 6 0.07 -0.03 0.04 0.02 -0.02 -0.06 0.14 -0.04 0.12 6 7 0.10 0.04 0.15 0.02 0.01 -0.05 0.10 0.05 -0.06 7 1 0.12 -0.09 0.04 0.04 -0.04 -0.10 0.22 -0.10 0.25 8 1 -0.02 -0.17 -0.24 -0.01 -0.02 0.02 -0.07 -0.16 0.25 9 1 -0.18 0.01 -0.19 -0.01 -0.10 0.01 0.21 -0.06 0.19 10 1 -0.20 0.05 -0.17 -0.04 -0.01 0.09 -0.10 0.04 -0.10 11 6 0.02 -0.08 -0.03 -0.01 0.18 0.12 -0.17 -0.01 -0.06 12 7 0.01 -0.12 -0.10 -0.00 -0.16 -0.10 -0.09 -0.12 0.16 13 1 -0.10 -0.03 -0.22 -0.17 -0.46 0.09 -0.04 -0.11 0.17 14 1 0.06 -0.29 -0.17 0.05 0.02 -0.11 -0.22 -0.23 0.25 15 1 0.13 -0.22 0.05 0.15 0.50 -0.00 -0.26 -0.05 -0.06 16 1 -0.06 -0.07 -0.19 -0.17 0.25 0.45 -0.28 0.01 -0.15 17 1 -0.01 0.37 0.04 0.02 -0.10 0.08 0.06 0.15 -0.14 18 1 -0.01 0.17 0.35 -0.02 0.03 -0.14 0.04 0.11 -0.05 4 5 6 A A A Frequencies -- 235.5391 294.7690 355.9381 Red. masses -- 1.1108 2.7308 3.4402 Frc consts -- 0.0363 0.1398 0.2568 IR Inten -- 41.1063 27.0851 14.9928 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.03 -0.06 -0.17 -0.00 0.17 -0.07 2 6 -0.01 0.02 0.01 0.03 0.05 0.10 -0.02 -0.10 -0.01 3 6 -0.02 0.01 0.02 0.03 0.01 0.21 0.02 -0.08 0.03 4 7 -0.02 -0.01 -0.00 -0.02 -0.02 -0.10 -0.04 0.02 -0.01 5 6 -0.00 -0.00 0.00 0.05 -0.00 -0.04 -0.12 -0.01 0.04 6 7 -0.00 0.01 0.01 0.09 0.03 0.12 -0.12 -0.09 0.02 7 1 0.00 -0.01 -0.00 0.06 -0.03 -0.12 -0.16 0.04 0.07 8 1 -0.01 -0.01 -0.02 0.20 0.00 -0.35 0.03 0.06 -0.08 9 1 -0.04 -0.01 -0.01 -0.34 -0.04 -0.23 -0.10 0.09 -0.04 10 1 -0.04 0.01 0.01 -0.02 0.01 0.22 0.09 -0.08 0.02 11 6 0.03 -0.04 -0.05 -0.07 0.02 -0.10 0.08 0.15 -0.13 12 7 0.03 -0.02 -0.01 -0.03 -0.01 0.06 0.21 -0.08 0.12 13 1 0.30 -0.42 0.45 0.01 0.05 0.02 0.18 -0.01 0.05 14 1 -0.06 0.67 0.18 -0.12 -0.16 0.11 0.00 -0.46 0.22 15 1 0.00 -0.10 -0.03 -0.16 0.08 -0.15 0.05 0.15 -0.14 16 1 0.05 -0.04 -0.11 -0.09 0.03 -0.06 -0.06 0.18 -0.14 17 1 -0.02 0.07 -0.03 -0.23 -0.29 -0.11 0.04 0.39 -0.17 18 1 -0.00 0.02 0.04 0.07 -0.09 -0.40 -0.27 0.24 0.08 7 8 9 A A A Frequencies -- 359.1315 417.2637 627.6868 Red. masses -- 2.8673 2.3168 3.8010 Frc consts -- 0.2179 0.2377 0.8823 IR Inten -- 7.6133 1.0469 6.5381 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.11 -0.04 0.03 -0.03 0.02 -0.17 -0.03 0.08 2 6 -0.05 0.12 0.03 -0.03 0.04 -0.09 0.00 -0.06 0.32 3 6 -0.17 0.06 -0.07 -0.02 0.00 0.09 -0.00 0.05 -0.11 4 7 -0.11 -0.06 0.06 -0.05 -0.01 -0.05 0.10 0.04 0.01 5 6 -0.02 -0.01 -0.04 0.04 -0.02 0.20 0.09 -0.02 0.08 6 7 -0.01 0.11 -0.01 -0.05 0.05 -0.18 0.02 -0.03 -0.21 7 1 0.05 -0.07 -0.10 0.10 -0.06 0.40 -0.01 0.05 -0.17 8 1 -0.28 -0.07 0.25 0.20 -0.24 -0.44 0.09 -0.24 -0.10 9 1 0.09 -0.16 0.16 -0.44 0.26 -0.24 0.04 0.28 -0.04 10 1 -0.31 0.07 -0.08 -0.03 -0.01 0.23 0.05 0.07 -0.36 11 6 0.13 -0.02 -0.01 0.05 -0.03 0.05 -0.02 0.05 -0.09 12 7 0.18 -0.02 0.07 0.04 0.01 -0.00 0.02 -0.01 0.02 13 1 0.15 0.12 -0.07 0.01 0.04 -0.04 0.08 -0.05 0.07 14 1 0.12 -0.27 0.06 0.08 -0.01 -0.04 -0.13 -0.10 0.12 15 1 0.12 0.02 -0.03 0.07 -0.01 0.04 -0.01 0.01 -0.07 16 1 0.16 -0.02 0.04 0.08 -0.03 0.06 -0.03 0.05 -0.09 17 1 -0.17 -0.38 0.04 0.07 -0.05 0.04 -0.50 -0.17 0.08 18 1 0.18 -0.16 -0.33 0.08 -0.04 0.01 -0.22 -0.03 -0.13 10 11 12 A A A Frequencies -- 700.4300 724.8271 768.7134 Red. masses -- 1.2355 2.2538 2.0833 Frc consts -- 0.3571 0.6976 0.7253 IR Inten -- 28.6994 9.0537 28.8513 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.03 -0.18 -0.04 0.05 0.03 0.02 0.02 2 6 -0.04 -0.00 -0.03 -0.12 -0.01 -0.10 0.05 0.00 0.08 3 6 -0.02 0.03 -0.08 -0.00 0.05 0.10 0.04 -0.00 -0.02 4 7 0.01 0.02 -0.03 0.03 0.09 -0.05 0.08 -0.16 -0.11 5 6 0.03 -0.01 0.02 0.07 -0.03 -0.09 -0.09 0.13 0.00 6 7 0.03 -0.02 0.03 0.08 -0.05 0.01 -0.08 0.04 -0.02 7 1 -0.02 0.02 -0.13 0.21 -0.07 0.73 0.09 0.05 0.75 8 1 -0.08 -0.03 0.06 -0.05 0.26 0.12 -0.09 -0.04 0.13 9 1 0.13 0.04 0.01 0.13 -0.21 0.03 0.29 -0.32 -0.00 10 1 0.25 -0.07 0.92 0.05 0.08 -0.23 -0.11 -0.02 0.24 11 6 0.00 0.01 -0.01 0.02 -0.00 0.01 -0.02 0.03 -0.03 12 7 0.02 -0.00 0.00 0.06 -0.00 0.01 -0.02 0.00 -0.00 13 1 0.03 -0.01 0.02 0.06 -0.01 0.01 -0.02 -0.04 0.03 14 1 -0.02 -0.04 0.03 0.01 -0.09 0.04 -0.05 -0.01 0.02 15 1 0.02 -0.01 -0.00 0.07 -0.01 0.02 -0.02 -0.06 0.01 16 1 0.01 0.00 -0.01 0.08 -0.01 0.03 -0.05 0.02 -0.12 17 1 -0.08 -0.03 0.03 -0.14 -0.01 0.05 -0.06 -0.11 0.06 18 1 -0.08 -0.01 -0.03 -0.23 -0.03 0.05 0.05 0.01 -0.12 13 14 15 A A A Frequencies -- 782.5140 792.7940 838.0052 Red. masses -- 2.4368 1.2707 1.3900 Frc consts -- 0.8791 0.4706 0.5751 IR Inten -- 20.7354 3.1407 181.9679 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.06 0.01 0.03 -0.08 -0.03 -0.03 0.06 -0.04 2 6 -0.08 0.01 -0.10 0.03 -0.01 0.06 -0.01 0.01 0.01 3 6 0.02 0.07 0.03 -0.00 -0.00 -0.02 -0.01 0.01 -0.00 4 7 0.16 -0.15 0.00 -0.05 0.01 -0.01 0.02 0.00 -0.01 5 6 -0.02 0.14 0.04 0.01 -0.01 -0.01 -0.00 0.01 0.00 6 7 -0.01 0.03 0.05 0.01 0.04 -0.02 -0.00 -0.04 -0.01 7 1 -0.17 0.22 -0.50 0.10 -0.07 0.19 -0.03 0.04 0.03 8 1 0.23 -0.30 -0.15 -0.09 0.04 0.05 0.01 -0.01 0.00 9 1 -0.07 -0.13 -0.09 0.04 -0.01 0.03 0.02 -0.02 -0.01 10 1 -0.21 0.09 -0.13 0.03 -0.01 0.09 -0.01 0.00 0.03 11 6 0.02 -0.03 0.01 -0.01 -0.04 -0.05 0.07 -0.02 0.01 12 7 0.05 0.01 0.00 -0.02 0.01 0.01 -0.06 -0.11 0.06 13 1 0.07 0.02 -0.00 0.09 0.09 -0.02 0.22 0.56 -0.35 14 1 -0.00 -0.07 0.03 -0.07 0.01 0.05 0.27 0.54 -0.13 15 1 0.03 0.17 -0.08 -0.05 0.41 -0.27 0.15 0.09 -0.03 16 1 0.08 -0.02 0.24 0.02 -0.01 0.45 -0.14 0.03 0.11 17 1 -0.04 0.22 -0.10 -0.04 0.39 -0.25 -0.09 -0.03 -0.01 18 1 -0.19 -0.03 0.29 0.04 -0.05 0.46 -0.04 0.05 -0.12 16 17 18 A A A Frequencies -- 873.4534 907.1009 949.7838 Red. masses -- 5.8770 4.0103 1.9671 Frc consts -- 2.6417 1.9442 1.0455 IR Inten -- 2.0702 5.9147 4.3127 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 -0.12 -0.04 0.05 -0.02 0.01 -0.04 2 6 0.03 -0.19 -0.02 0.03 -0.12 -0.05 0.00 -0.01 0.04 3 6 -0.07 -0.27 -0.01 0.14 -0.12 -0.03 -0.03 0.02 -0.12 4 7 -0.21 0.01 0.05 -0.01 -0.04 -0.00 0.04 -0.02 0.17 5 6 0.16 0.46 0.01 -0.04 -0.12 -0.00 -0.04 0.01 -0.17 6 7 0.17 0.02 -0.04 -0.04 0.39 0.05 0.01 0.00 0.04 7 1 0.27 0.39 -0.02 0.28 -0.44 -0.15 0.11 -0.05 0.46 8 1 -0.25 -0.15 0.01 0.07 0.16 -0.00 0.42 -0.15 -0.33 9 1 -0.23 -0.16 0.07 0.07 0.15 -0.00 -0.52 0.19 -0.08 10 1 0.12 -0.28 -0.06 0.28 -0.12 -0.11 0.05 -0.01 0.19 11 6 0.01 0.01 0.01 0.02 0.05 -0.01 0.01 -0.01 0.04 12 7 -0.00 -0.01 0.01 -0.01 -0.04 0.02 0.01 0.00 0.00 13 1 -0.01 0.02 -0.02 0.06 0.14 -0.09 -0.08 -0.05 0.01 14 1 0.02 0.03 -0.01 0.06 0.13 -0.01 0.07 0.00 -0.05 15 1 0.01 -0.07 0.05 0.07 -0.12 0.07 -0.04 -0.05 0.05 16 1 0.01 0.00 -0.08 -0.04 0.04 -0.17 0.05 -0.02 -0.02 17 1 0.02 -0.07 0.04 -0.00 -0.06 0.09 0.01 0.05 -0.06 18 1 -0.22 0.01 -0.06 -0.42 0.02 -0.05 -0.06 0.02 0.01 19 20 21 A A A Frequencies -- 969.4111 970.4660 1058.0696 Red. masses -- 3.0462 2.2330 2.2610 Frc consts -- 1.6867 1.2391 1.4913 IR Inten -- 2.2149 4.3399 6.9021 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.16 0.06 -0.01 0.17 0.08 -0.18 0.02 2 6 -0.00 -0.02 -0.06 -0.00 0.04 -0.07 -0.03 -0.02 0.01 3 6 0.20 0.20 -0.03 -0.12 -0.14 0.01 -0.08 0.05 0.02 4 7 -0.16 -0.08 0.07 0.10 0.04 0.03 0.04 0.03 -0.01 5 6 -0.01 0.02 -0.03 -0.01 0.00 -0.04 0.02 -0.00 -0.00 6 7 0.01 -0.07 0.01 0.00 0.02 0.03 0.02 0.00 -0.01 7 1 0.11 -0.10 -0.00 -0.07 0.07 0.06 -0.03 0.05 0.01 8 1 -0.15 -0.28 -0.04 0.24 0.13 -0.10 0.02 -0.00 -0.00 9 1 -0.33 -0.21 0.01 0.01 0.22 -0.03 0.02 -0.01 -0.01 10 1 0.32 0.22 -0.07 -0.21 -0.15 0.01 -0.30 0.05 0.08 11 6 -0.02 0.06 -0.13 -0.04 0.02 -0.14 0.06 0.18 -0.08 12 7 -0.03 -0.03 -0.00 -0.02 -0.00 -0.02 -0.08 -0.07 0.05 13 1 0.27 0.19 -0.05 0.35 0.18 -0.02 -0.24 0.02 -0.07 14 1 -0.25 0.02 0.16 -0.33 -0.06 0.22 0.10 0.15 -0.08 15 1 0.17 0.09 -0.11 0.21 0.21 -0.18 -0.17 -0.21 0.06 16 1 -0.16 0.10 -0.05 -0.17 0.07 0.12 0.20 0.11 -0.47 17 1 0.12 -0.18 0.23 0.01 -0.24 0.25 0.40 0.16 -0.06 18 1 0.06 -0.05 -0.03 0.26 -0.07 -0.05 -0.25 -0.08 0.29 22 23 24 A A A Frequencies -- 1105.3398 1152.9179 1169.7928 Red. masses -- 2.5377 1.2909 1.1169 Frc consts -- 1.8268 1.0110 0.9005 IR Inten -- 29.0933 10.9846 0.8451 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.02 0.02 0.01 -0.07 0.00 -0.00 -0.02 2 6 0.02 0.02 -0.03 -0.02 -0.06 0.06 -0.00 -0.02 -0.00 3 6 0.02 -0.01 -0.00 -0.04 0.05 -0.01 0.01 0.01 0.06 4 7 -0.01 -0.01 0.00 0.02 0.02 -0.01 -0.00 0.01 -0.01 5 6 -0.01 -0.00 0.00 0.02 -0.01 0.02 -0.01 0.01 -0.06 6 7 -0.01 -0.01 0.00 0.00 0.02 -0.01 0.01 -0.00 0.02 7 1 -0.01 -0.01 -0.01 0.02 -0.01 -0.02 0.04 -0.03 0.08 8 1 0.01 0.02 -0.00 0.06 0.14 0.00 -0.28 -0.59 0.03 9 1 -0.01 0.01 0.00 -0.09 -0.25 -0.01 0.30 0.62 0.02 10 1 0.04 -0.01 -0.01 -0.17 0.05 0.07 -0.13 0.02 0.02 11 6 0.27 -0.02 -0.03 -0.01 -0.04 0.04 -0.00 -0.02 0.02 12 7 -0.21 0.00 0.04 -0.01 0.02 -0.04 -0.00 0.01 -0.01 13 1 -0.22 -0.20 0.20 0.30 0.08 0.03 0.07 0.02 0.01 14 1 -0.43 -0.28 0.17 -0.28 -0.13 0.16 -0.07 -0.03 0.04 15 1 0.39 0.04 -0.03 0.39 -0.05 0.12 0.10 -0.02 0.03 16 1 0.45 -0.05 0.11 -0.21 0.00 0.06 -0.06 -0.00 0.02 17 1 -0.23 0.02 -0.05 0.53 -0.04 0.06 0.13 0.01 -0.00 18 1 -0.02 0.05 -0.13 -0.33 0.08 -0.07 -0.14 0.03 -0.04 25 26 27 A A A Frequencies -- 1179.0384 1247.9425 1270.7974 Red. masses -- 1.4110 1.9022 1.2870 Frc consts -- 1.1557 1.7454 1.2246 IR Inten -- 39.9869 13.7357 28.2998 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.02 -0.08 -0.08 -0.03 -0.05 0.00 -0.06 2 6 -0.11 -0.04 0.03 0.13 0.18 -0.00 -0.06 0.01 0.04 3 6 -0.08 -0.01 0.02 0.01 -0.07 -0.01 -0.01 -0.00 0.00 4 7 0.06 0.03 -0.01 -0.04 -0.03 0.00 0.00 -0.05 -0.01 5 6 0.01 -0.03 -0.01 -0.00 -0.04 -0.01 -0.01 0.05 0.01 6 7 -0.01 0.06 0.01 0.01 -0.01 -0.00 -0.01 -0.03 -0.00 7 1 -0.18 0.16 0.07 -0.48 0.43 0.16 0.33 -0.27 -0.10 8 1 -0.13 -0.46 -0.01 -0.04 -0.03 0.01 0.09 0.23 0.01 9 1 -0.06 -0.31 -0.01 -0.01 0.01 0.01 0.13 0.28 -0.00 10 1 0.70 -0.00 -0.16 0.36 -0.08 -0.08 0.26 -0.00 -0.05 11 6 0.01 0.00 -0.01 -0.02 0.06 0.05 -0.02 0.06 0.03 12 7 -0.01 0.00 0.00 0.01 -0.02 -0.03 -0.00 -0.03 -0.01 13 1 -0.03 -0.01 0.01 0.23 0.11 -0.04 0.16 0.10 -0.05 14 1 0.00 0.00 -0.01 -0.18 -0.03 0.11 -0.13 -0.01 0.08 15 1 0.00 0.01 -0.02 0.22 -0.16 0.20 0.18 -0.13 0.16 16 1 0.03 -0.00 0.01 -0.03 0.04 -0.13 0.20 0.01 -0.07 17 1 0.10 -0.01 0.01 0.03 0.11 -0.09 0.17 -0.00 -0.01 18 1 0.22 -0.01 -0.01 -0.16 -0.05 0.20 0.52 -0.11 0.25 28 29 30 A A A Frequencies -- 1310.3371 1319.9198 1336.3640 Red. masses -- 1.4157 1.3640 1.4246 Frc consts -- 1.4321 1.4001 1.4989 IR Inten -- 49.9322 7.3998 19.5310 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.09 0.06 -0.02 -0.09 0.02 0.01 2 6 -0.07 -0.02 0.02 0.01 -0.08 0.01 0.08 0.10 0.02 3 6 -0.02 0.04 0.01 0.06 0.01 -0.01 -0.02 -0.03 0.00 4 7 -0.04 -0.12 -0.00 -0.02 0.02 0.00 0.02 0.02 -0.01 5 6 0.01 -0.00 -0.00 0.01 -0.05 -0.01 -0.01 0.02 0.00 6 7 0.06 0.02 -0.01 0.03 0.05 -0.00 -0.04 -0.04 0.00 7 1 -0.30 0.31 0.10 -0.36 0.31 0.12 0.23 -0.21 -0.07 8 1 0.16 0.46 0.02 -0.07 -0.09 0.00 -0.04 -0.12 -0.00 9 1 0.15 0.46 0.00 -0.04 -0.06 0.01 -0.01 -0.09 -0.00 10 1 0.26 0.05 -0.06 -0.40 0.00 0.10 0.20 -0.04 -0.04 11 6 0.02 -0.04 -0.04 -0.03 0.02 -0.01 0.01 -0.04 -0.05 12 7 -0.00 0.01 0.02 0.01 -0.03 -0.00 0.01 -0.00 0.02 13 1 -0.14 -0.07 0.03 0.05 0.05 -0.05 -0.11 -0.04 -0.00 14 1 0.12 0.01 -0.07 -0.02 0.01 0.02 0.11 0.02 -0.06 15 1 -0.09 0.11 -0.13 -0.10 0.01 -0.02 -0.26 0.17 -0.21 16 1 -0.04 -0.02 0.08 0.44 -0.07 0.08 0.24 -0.07 0.12 17 1 0.28 -0.06 0.10 0.24 -0.18 0.16 0.62 -0.21 0.27 18 1 -0.16 0.05 -0.13 0.43 -0.05 0.15 -0.21 0.04 0.00 31 32 33 A A A Frequencies -- 1370.0355 1432.0533 1496.9460 Red. masses -- 1.2072 1.3304 1.1107 Frc consts -- 1.3351 1.6075 1.4665 IR Inten -- 7.6660 32.3785 7.3397 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.02 0.03 -0.01 0.01 0.06 0.03 -0.06 2 6 -0.01 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 3 6 -0.02 0.01 0.01 0.00 -0.01 0.00 -0.02 0.01 0.01 4 7 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 5 6 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 6 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 7 1 0.03 -0.02 -0.01 0.01 -0.01 -0.00 0.01 -0.01 -0.01 8 1 0.02 0.05 0.00 -0.00 -0.01 -0.00 0.00 0.02 0.00 9 1 0.01 0.03 -0.00 -0.01 -0.02 0.00 0.00 0.02 -0.00 10 1 0.08 0.01 -0.02 -0.00 -0.01 -0.01 0.04 0.01 -0.00 11 6 -0.04 0.02 0.05 -0.13 0.01 -0.08 -0.02 -0.00 -0.00 12 7 0.00 -0.05 -0.05 0.02 0.00 0.05 -0.00 -0.00 0.00 13 1 0.31 0.18 -0.11 -0.22 -0.07 0.02 -0.02 -0.01 0.01 14 1 -0.25 -0.02 0.15 0.24 0.09 -0.11 0.02 0.01 -0.01 15 1 -0.40 -0.04 0.02 0.66 -0.17 0.14 0.11 0.06 -0.01 16 1 0.60 -0.12 0.12 0.44 -0.09 0.30 0.09 -0.03 -0.05 17 1 -0.15 0.08 -0.05 -0.02 0.12 -0.06 -0.29 -0.59 0.17 18 1 -0.32 0.10 -0.24 -0.13 0.02 -0.18 -0.29 0.14 0.63 34 35 36 A A A Frequencies -- 1539.1459 1626.1146 1668.8578 Red. masses -- 1.0892 1.1537 4.8564 Frc consts -- 1.5203 1.7974 7.9690 IR Inten -- 0.7125 65.1818 13.0252 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.01 0.01 0.00 -0.00 -0.08 0.01 0.02 2 6 0.00 0.00 -0.00 -0.05 0.03 0.01 0.32 -0.19 -0.10 3 6 -0.00 0.00 0.00 0.03 -0.02 -0.01 -0.26 0.18 0.08 4 7 0.00 -0.00 -0.00 -0.07 0.02 0.02 -0.02 -0.00 0.01 5 6 -0.00 0.00 0.00 0.03 -0.00 -0.01 -0.23 0.00 0.05 6 7 0.00 -0.00 0.00 -0.03 -0.00 0.01 0.16 0.01 -0.04 7 1 0.00 -0.00 -0.00 0.00 0.03 0.00 -0.06 -0.23 -0.01 8 1 -0.00 -0.00 0.00 0.41 -0.14 -0.55 0.27 -0.03 -0.33 9 1 -0.00 -0.00 -0.00 0.60 -0.22 0.29 0.38 -0.08 0.17 10 1 0.00 0.00 -0.00 -0.04 -0.02 0.01 0.34 0.25 -0.05 11 6 0.05 0.03 -0.06 0.00 -0.00 0.00 -0.02 0.00 0.00 12 7 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 13 1 -0.03 0.00 -0.02 0.01 -0.00 0.00 -0.07 0.01 -0.04 14 1 -0.04 0.01 0.03 0.00 -0.00 -0.00 -0.04 0.04 0.05 15 1 -0.27 -0.62 0.21 -0.01 0.00 -0.00 0.04 -0.01 0.02 16 1 -0.21 0.12 0.65 -0.00 -0.00 -0.00 0.01 0.00 0.00 17 1 -0.00 -0.09 0.03 0.02 -0.01 0.00 -0.12 0.06 -0.02 18 1 -0.01 0.01 0.09 -0.02 0.01 0.01 0.13 -0.05 -0.05 37 38 39 A A A Frequencies -- 1702.2319 1704.2859 2988.8372 Red. masses -- 2.1718 1.7096 1.0710 Frc consts -- 3.7078 2.9258 5.6371 IR Inten -- 22.3363 75.8968 51.5014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.02 0.01 0.01 0.00 0.00 -0.00 2 6 0.09 -0.06 -0.03 0.08 -0.06 -0.03 -0.00 -0.00 0.00 3 6 -0.07 0.05 0.02 -0.06 0.05 0.02 0.00 0.00 -0.00 4 7 -0.01 -0.03 -0.00 -0.00 -0.02 -0.00 0.00 0.00 -0.00 5 6 0.19 -0.01 -0.05 0.14 -0.01 -0.03 0.00 -0.00 -0.00 6 7 -0.17 0.00 0.04 -0.13 0.00 0.03 -0.00 0.00 -0.00 7 1 0.06 0.18 0.00 0.04 0.13 0.00 -0.00 0.00 -0.00 8 1 0.03 0.08 0.02 0.02 0.06 0.01 -0.00 0.00 -0.00 9 1 0.02 0.09 -0.01 0.02 0.06 -0.01 0.00 0.00 0.00 10 1 0.05 0.07 -0.00 0.05 0.07 -0.01 -0.00 -0.00 0.00 11 6 -0.00 -0.02 0.01 -0.01 0.02 -0.01 -0.02 -0.07 0.02 12 7 0.07 -0.01 -0.01 -0.07 0.01 0.01 -0.00 0.00 0.00 13 1 -0.57 0.06 -0.31 0.59 -0.07 0.32 -0.00 0.00 -0.01 14 1 -0.40 0.30 0.39 0.42 -0.31 -0.41 -0.00 -0.00 0.01 15 1 0.05 0.03 -0.01 -0.03 -0.04 0.02 0.03 -0.10 -0.17 16 1 -0.03 -0.02 -0.02 0.04 0.02 0.03 0.20 0.95 -0.06 17 1 -0.04 0.00 -0.01 -0.05 0.01 -0.00 0.00 0.00 -0.00 18 1 0.06 -0.01 -0.02 0.06 -0.01 -0.00 -0.01 -0.05 -0.00 40 41 42 A A A Frequencies -- 3052.8145 3088.6790 3135.2387 Red. masses -- 1.0680 1.0905 1.0980 Frc consts -- 5.8644 6.1296 6.3589 IR Inten -- 1.1131 20.3568 3.9883 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.07 0.01 0.01 -0.01 -0.01 -0.09 -0.02 2 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 4 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.00 0.01 0.01 0.01 -0.05 -0.07 0.00 -0.01 -0.01 12 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 14 1 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 15 1 0.03 -0.07 -0.15 -0.15 0.41 0.85 -0.02 0.06 0.12 16 1 -0.01 -0.04 0.01 0.04 0.16 -0.02 0.01 0.07 -0.01 17 1 -0.18 0.39 0.83 -0.02 0.05 0.11 -0.06 0.12 0.29 18 1 -0.06 -0.30 0.00 -0.04 -0.19 0.01 0.20 0.91 -0.05 43 44 45 A A A Frequencies -- 3274.4533 3309.0812 3354.4808 Red. masses -- 1.1031 1.1010 1.0518 Frc consts -- 6.9688 7.1029 6.9734 IR Inten -- 19.1210 20.9924 127.9024 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 3 6 0.00 -0.00 -0.00 0.00 -0.09 -0.01 0.00 -0.00 -0.00 4 7 0.00 0.00 -0.00 -0.00 0.00 0.00 0.05 -0.02 -0.01 5 6 -0.07 -0.06 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 6 7 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 7 1 0.68 0.72 -0.08 -0.03 -0.04 0.00 -0.01 -0.01 0.00 8 1 -0.01 -0.00 -0.01 0.01 -0.01 0.01 -0.50 0.19 -0.47 9 1 -0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.23 0.08 0.65 10 1 0.00 0.05 0.00 0.01 0.99 0.09 0.00 0.02 0.00 11 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 12 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 46 47 48 A A A Frequencies -- 3409.2414 3492.2542 3578.9200 Red. masses -- 1.0944 1.0507 1.0931 Frc consts -- 7.4943 7.5502 8.2493 IR Inten -- 112.1936 3.0227 4.5333 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 4 7 -0.02 0.01 -0.08 -0.00 0.00 -0.00 -0.00 0.00 0.00 5 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 1 0.50 -0.20 0.44 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 1 -0.26 0.09 0.66 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 12 7 -0.00 -0.00 -0.00 0.04 -0.04 -0.01 -0.02 -0.02 -0.08 13 1 0.00 0.00 0.00 -0.23 0.47 0.60 -0.18 0.38 0.43 14 1 0.00 -0.00 0.00 -0.37 0.05 -0.48 0.49 -0.10 0.62 15 1 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.01 0.02 16 1 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 17 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 18 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 7 and mass 14.00307 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 112.08747 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 292.479289 1761.827229 1928.039567 X 0.999951 -0.009766 -0.001694 Y 0.009747 0.999895 -0.010764 Z 0.001799 0.010747 0.999941 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.29614 0.04916 0.04492 Rotational constants (GHZ): 6.17049 1.02436 0.93605 Zero-point vibrational energy 414004.6 (Joules/Mol) 98.94948 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.30 120.84 168.30 338.89 424.11 (Kelvin) 512.12 516.71 600.35 903.10 1007.76 1042.86 1106.01 1125.86 1140.65 1205.70 1256.70 1305.12 1366.53 1394.77 1396.28 1522.33 1590.34 1658.79 1683.07 1696.37 1795.51 1828.39 1885.28 1899.07 1922.73 1971.18 2060.41 2153.77 2214.49 2339.62 2401.11 2449.13 2452.09 4300.27 4392.32 4443.92 4510.91 4711.21 4761.03 4826.35 4905.14 5024.57 5149.27 Zero-point correction= 0.157686 (Hartree/Particle) Thermal correction to Energy= 0.165830 Thermal correction to Enthalpy= 0.166774 Thermal correction to Gibbs Free Energy= 0.124556 Sum of electronic and zero-point Energies= -360.337812 Sum of electronic and thermal Energies= -360.329668 Sum of electronic and thermal Enthalpies= -360.328724 Sum of electronic and thermal Free Energies= -360.370942 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 104.060 29.895 88.856 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.058 Rotational 0.889 2.981 28.387 Vibrational 102.282 23.933 20.410 Vibration 1 0.599 1.967 4.066 Vibration 2 0.601 1.960 3.795 Vibration 3 0.608 1.935 3.150 Vibration 4 0.655 1.786 1.836 Vibration 5 0.689 1.683 1.446 Vibration 6 0.731 1.563 1.140 Vibration 7 0.734 1.556 1.126 Vibration 8 0.780 1.433 0.901 Q Log10(Q) Ln(Q) Total Bot 0.510991D-57 -57.291587 -131.918755 Total V=0 0.173335D+16 15.238887 35.088834 Vib (Bot) 0.307037D-70 -70.512809 -162.361744 Vib (Bot) 1 0.281677D+01 0.449752 1.035591 Vib (Bot) 2 0.245044D+01 0.389244 0.896266 Vib (Bot) 3 0.174828D+01 0.242612 0.558634 Vib (Bot) 4 0.834155D+00 -0.078753 -0.181336 Vib (Bot) 5 0.647058D+00 -0.189057 -0.435319 Vib (Bot) 6 0.516337D+00 -0.287066 -0.660995 Vib (Bot) 7 0.510666D+00 -0.291863 -0.672039 Vib (Bot) 8 0.421689D+00 -0.375007 -0.863487 Vib (V=0) 0.104151D+03 2.017665 4.645845 Vib (V=0) 1 0.336080D+01 0.526443 1.212180 Vib (V=0) 2 0.300093D+01 0.477256 1.098922 Vib (V=0) 3 0.231838D+01 0.365184 0.840867 Vib (V=0) 4 0.147253D+01 0.168064 0.386982 Vib (V=0) 5 0.131773D+01 0.119827 0.275911 Vib (V=0) 6 0.121875D+01 0.085915 0.197827 Vib (V=0) 7 0.121469D+01 0.084465 0.194488 Vib (V=0) 8 0.115408D+01 0.062236 0.143304 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.466433D+08 7.668789 17.658040 Rotational 0.356807D+06 5.552433 12.784949 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008817 -0.000006262 -0.000010440 2 6 0.000026873 0.000010135 -0.000004674 3 6 0.000000588 -0.000006791 -0.000018114 4 7 -0.000005006 -0.000007403 0.000052377 5 6 0.000004263 0.000006756 0.000005280 6 7 -0.000013105 -0.000003259 0.000001241 7 1 -0.000003722 0.000001224 -0.000003345 8 1 -0.000003173 -0.000001999 -0.000016968 9 1 -0.000001350 0.000000968 -0.000012453 10 1 -0.000000148 0.000003092 -0.000001640 11 6 0.000002767 0.000006009 0.000001521 12 7 -0.000004233 -0.000004585 0.000000315 13 1 0.000001968 -0.000001271 0.000004703 14 1 0.000002957 0.000001823 0.000002627 15 1 -0.000002458 -0.000002205 -0.000003770 16 1 -0.000000151 -0.000000775 -0.000001684 17 1 0.000002473 0.000000938 0.000004724 18 1 0.000000273 0.000003604 0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052377 RMS 0.000009858 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023221 RMS 0.000004661 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00202 0.00233 0.00263 0.00766 0.00902 Eigenvalues --- 0.01592 0.01968 0.02985 0.03340 0.03787 Eigenvalues --- 0.04336 0.04720 0.05305 0.05697 0.06006 Eigenvalues --- 0.06422 0.07476 0.07768 0.08333 0.09279 Eigenvalues --- 0.10508 0.10858 0.13182 0.14859 0.15336 Eigenvalues --- 0.16060 0.16407 0.17746 0.22227 0.23268 Eigenvalues --- 0.23559 0.25842 0.30275 0.31568 0.32330 Eigenvalues --- 0.33455 0.33748 0.34787 0.36636 0.37546 Eigenvalues --- 0.38356 0.38542 0.40657 0.41215 0.44412 Eigenvalues --- 0.45030 0.52653 0.70153 Angle between quadratic step and forces= 74.50 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042880 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80760 0.00000 0.00000 0.00001 0.00001 2.80761 R2 2.93144 -0.00000 0.00000 0.00001 0.00001 2.93144 R3 2.07602 -0.00000 0.00000 -0.00002 -0.00002 2.07600 R4 2.06594 0.00000 0.00000 -0.00000 -0.00000 2.06594 R5 2.54028 -0.00001 0.00000 -0.00002 -0.00002 2.54026 R6 2.72336 0.00001 0.00000 0.00006 0.00006 2.72341 R7 2.79420 0.00002 0.00000 0.00012 0.00012 2.79432 R8 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 R9 2.86914 0.00000 0.00000 -0.00002 -0.00002 2.86912 R10 1.95107 -0.00001 0.00000 -0.00003 -0.00003 1.95104 R11 1.95089 -0.00001 0.00000 -0.00003 -0.00003 1.95086 R12 2.37876 0.00000 0.00000 0.00000 0.00000 2.37876 R13 2.04828 -0.00000 0.00000 -0.00000 -0.00000 2.04828 R14 2.75112 -0.00001 0.00000 -0.00002 -0.00002 2.75110 R15 2.07082 -0.00000 0.00000 -0.00000 -0.00000 2.07082 R16 2.08396 -0.00000 0.00000 0.00000 0.00000 2.08397 R17 1.92402 -0.00000 0.00000 -0.00001 -0.00001 1.92401 R18 1.92155 -0.00000 0.00000 -0.00001 -0.00001 1.92154 A1 1.97704 -0.00001 0.00000 -0.00008 -0.00008 1.97697 A2 1.88357 -0.00000 0.00000 -0.00004 -0.00004 1.88353 A3 1.92522 0.00000 0.00000 0.00004 0.00004 1.92525 A4 1.89749 0.00001 0.00000 0.00004 0.00004 1.89753 A5 1.90113 0.00000 0.00000 0.00004 0.00004 1.90116 A6 1.87656 -0.00000 0.00000 0.00001 0.00001 1.87657 A7 2.26646 0.00001 0.00000 0.00012 0.00012 2.26658 A8 2.08801 -0.00001 0.00000 -0.00011 -0.00011 2.08790 A9 1.92865 -0.00000 0.00000 -0.00001 -0.00001 1.92864 A10 1.87792 -0.00000 0.00000 0.00000 0.00000 1.87792 A11 2.32486 -0.00000 0.00000 0.00001 0.00001 2.32487 A12 2.08037 0.00000 0.00000 -0.00002 -0.00002 2.08036 A13 1.77380 -0.00000 0.00000 -0.00002 -0.00002 1.77378 A14 1.97076 -0.00001 0.00000 -0.00012 -0.00012 1.97064 A15 1.97156 -0.00000 0.00000 -0.00006 -0.00006 1.97150 A16 1.94269 0.00000 0.00000 0.00001 0.00001 1.94270 A17 1.94262 0.00000 0.00000 0.00006 0.00006 1.94267 A18 1.86402 0.00001 0.00000 0.00013 0.00013 1.86415 A19 1.94178 -0.00000 0.00000 0.00002 0.00002 1.94179 A20 2.07184 0.00001 0.00000 0.00004 0.00004 2.07187 A21 2.26957 -0.00000 0.00000 -0.00006 -0.00006 2.26952 A22 1.90262 0.00000 0.00000 0.00001 0.00001 1.90263 A23 1.89019 0.00000 0.00000 0.00004 0.00004 1.89023 A24 1.89634 0.00000 0.00000 0.00001 0.00001 1.89635 A25 1.90479 0.00000 0.00000 0.00001 0.00001 1.90480 A26 1.88839 -0.00000 0.00000 -0.00001 -0.00001 1.88838 A27 2.01161 -0.00000 0.00000 -0.00003 -0.00003 2.01157 A28 1.86983 0.00000 0.00000 -0.00001 -0.00001 1.86981 A29 1.93776 -0.00001 0.00000 -0.00000 -0.00000 1.93775 A30 1.93032 -0.00000 0.00000 0.00001 0.00001 1.93033 A31 1.86356 0.00000 0.00000 0.00004 0.00004 1.86360 D1 2.01492 -0.00000 0.00000 -0.00077 -0.00077 2.01415 D2 -1.11336 -0.00000 0.00000 -0.00063 -0.00063 -1.11399 D3 -2.16661 -0.00000 0.00000 -0.00080 -0.00080 -2.16741 D4 0.98830 0.00000 0.00000 -0.00066 -0.00066 0.98764 D5 -0.12119 -0.00000 0.00000 -0.00079 -0.00079 -0.12198 D6 3.03372 -0.00000 0.00000 -0.00065 -0.00065 3.03307 D7 -3.11818 -0.00000 0.00000 -0.00021 -0.00021 -3.11839 D8 -1.07076 -0.00000 0.00000 -0.00019 -0.00019 -1.07095 D9 0.96260 -0.00000 0.00000 -0.00020 -0.00020 0.96240 D10 1.07127 0.00000 0.00000 -0.00013 -0.00013 1.07114 D11 3.11869 0.00000 0.00000 -0.00012 -0.00012 3.11857 D12 -1.13114 0.00000 0.00000 -0.00012 -0.00012 -1.13126 D13 -0.96873 -0.00000 0.00000 -0.00019 -0.00019 -0.96892 D14 1.07869 -0.00000 0.00000 -0.00017 -0.00017 1.07852 D15 3.11205 -0.00000 0.00000 -0.00018 -0.00018 3.11187 D16 -3.13392 0.00000 0.00000 0.00009 0.00009 -3.13383 D17 0.01653 0.00000 0.00000 0.00029 0.00029 0.01682 D18 -0.00468 0.00000 0.00000 -0.00004 -0.00004 -0.00472 D19 -3.13741 0.00000 0.00000 0.00015 0.00015 -3.13726 D20 3.13534 0.00000 0.00000 -0.00005 -0.00005 3.13529 D21 0.00466 0.00000 0.00000 0.00007 0.00007 0.00473 D22 0.00304 -0.00000 0.00000 0.00001 0.00001 0.00305 D23 -2.07962 0.00000 0.00000 0.00006 0.00006 -2.07956 D24 2.08600 0.00000 0.00000 0.00003 0.00003 2.08603 D25 3.13724 -0.00000 0.00000 -0.00016 -0.00016 3.13708 D26 1.05457 0.00000 0.00000 -0.00010 -0.00010 1.05448 D27 -1.06299 -0.00000 0.00000 -0.00013 -0.00013 -1.06312 D28 -0.00024 0.00000 0.00000 0.00004 0.00004 -0.00020 D29 -3.13998 0.00000 0.00000 0.00002 0.00002 -3.13997 D30 2.10226 -0.00001 0.00000 -0.00011 -0.00011 2.10215 D31 -1.03748 -0.00001 0.00000 -0.00013 -0.00013 -1.03762 D32 -2.10365 0.00001 0.00000 0.00009 0.00009 -2.10356 D33 1.03980 0.00000 0.00000 0.00007 0.00007 1.03987 D34 -0.00249 -0.00000 0.00000 -0.00006 -0.00006 -0.00255 D35 3.13698 -0.00000 0.00000 -0.00004 -0.00004 3.13694 D36 -1.39967 -0.00000 0.00000 -0.00035 -0.00035 -1.40002 D37 2.81802 -0.00000 0.00000 -0.00041 -0.00041 2.81761 D38 2.83099 -0.00000 0.00000 -0.00038 -0.00038 2.83062 D39 0.76549 -0.00000 0.00000 -0.00044 -0.00044 0.76506 D40 0.73896 0.00000 0.00000 -0.00033 -0.00033 0.73862 D41 -1.32654 0.00000 0.00000 -0.00039 -0.00039 -1.32694 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001325 0.001800 YES RMS Displacement 0.000429 0.001200 YES Predicted change in Energy=-1.267235D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4857 -DE/DX = 0.0 ! ! R2 R(1,11) 1.5512 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0986 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3443 -DE/DX = 0.0 ! ! R6 R(2,6) 1.4411 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4786 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0797 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5183 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0325 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0324 -DE/DX = 0.0 ! ! R12 R(5,6) 1.2588 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0839 -DE/DX = 0.0 ! ! R14 R(11,12) 1.4558 -DE/DX = 0.0 ! ! R15 R(11,15) 1.0958 -DE/DX = 0.0 ! ! R16 R(11,16) 1.1028 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0181 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0168 -DE/DX = 0.0 ! ! A1 A(2,1,11) 113.2763 -DE/DX = 0.0 ! ! A2 A(2,1,17) 107.9209 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.3068 -DE/DX = 0.0 ! ! A4 A(11,1,17) 108.7181 -DE/DX = 0.0 ! ! A5 A(11,1,18) 108.9265 -DE/DX = 0.0 ! ! A6 A(17,1,18) 107.5187 -DE/DX = 0.0 ! ! A7 A(1,2,3) 129.8586 -DE/DX = 0.0 ! ! A8 A(1,2,6) 119.6342 -DE/DX = 0.0 ! ! A9 A(3,2,6) 110.5035 -DE/DX = 0.0 ! ! A10 A(2,3,4) 107.5967 -DE/DX = 0.0 ! ! A11 A(2,3,10) 133.2048 -DE/DX = 0.0 ! ! A12 A(4,3,10) 119.1967 -DE/DX = 0.0 ! ! A13 A(3,4,5) 101.6312 -DE/DX = 0.0 ! ! A14 A(3,4,8) 112.9161 -DE/DX = 0.0 ! ! A15 A(3,4,9) 112.9622 -DE/DX = 0.0 ! ! A16 A(5,4,8) 111.3079 -DE/DX = 0.0 ! ! A17 A(5,4,9) 111.3038 -DE/DX = 0.0 ! ! A18 A(8,4,9) 106.8004 -DE/DX = 0.0 ! ! A19 A(4,5,6) 111.2555 -DE/DX = 0.0 ! ! A20 A(4,5,7) 118.7074 -DE/DX = 0.0 ! ! A21 A(6,5,7) 130.0369 -DE/DX = 0.0 ! ! A22 A(2,6,5) 109.0122 -DE/DX = 0.0 ! ! A23 A(1,11,12) 108.3001 -DE/DX = 0.0 ! ! A24 A(1,11,15) 108.6525 -DE/DX = 0.0 ! ! A25 A(1,11,16) 109.1365 -DE/DX = 0.0 ! ! A26 A(12,11,15) 108.1966 -DE/DX = 0.0 ! ! A27 A(12,11,16) 115.2565 -DE/DX = 0.0 ! ! A28 A(15,11,16) 107.1331 -DE/DX = 0.0 ! ! A29 A(11,12,13) 111.0253 -DE/DX = 0.0 ! ! A30 A(11,12,14) 110.5992 -DE/DX = 0.0 ! ! A31 A(13,12,14) 106.7741 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) 115.4465 -DE/DX = 0.0 ! ! D2 D(11,1,2,6) -63.7907 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -124.1374 -DE/DX = 0.0 ! ! D4 D(17,1,2,6) 56.6253 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) -6.9435 -DE/DX = 0.0 ! ! D6 D(18,1,2,6) 173.8193 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -178.6584 -DE/DX = 0.0 ! ! D8 D(2,1,11,15) -61.3498 -DE/DX = 0.0 ! ! D9 D(2,1,11,16) 55.153 -DE/DX = 0.0 ! ! D10 D(17,1,11,12) 61.3792 -DE/DX = 0.0 ! ! D11 D(17,1,11,15) 178.6878 -DE/DX = 0.0 ! ! D12 D(17,1,11,16) -64.8094 -DE/DX = 0.0 ! ! D13 D(18,1,11,12) -55.5042 -DE/DX = 0.0 ! ! D14 D(18,1,11,15) 61.8044 -DE/DX = 0.0 ! ! D15 D(18,1,11,16) 178.3072 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -179.5605 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) 0.9472 -DE/DX = 0.0 ! ! D18 D(6,2,3,4) -0.2683 -DE/DX = 0.0 ! ! D19 D(6,2,3,10) -179.7606 -DE/DX = 0.0 ! ! D20 D(1,2,6,5) 179.642 -DE/DX = 0.0 ! ! D21 D(3,2,6,5) 0.267 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.1743 -DE/DX = 0.0 ! ! D23 D(2,3,4,8) -119.1536 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) 119.5191 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 179.7504 -DE/DX = 0.0 ! ! D26 D(10,3,4,8) 60.4226 -DE/DX = 0.0 ! ! D27 D(10,3,4,9) -60.9048 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -0.0138 -DE/DX = 0.0 ! ! D29 D(3,4,5,7) -179.9077 -DE/DX = 0.0 ! ! D30 D(8,4,5,6) 120.4506 -DE/DX = 0.0 ! ! D31 D(8,4,5,7) -59.4433 -DE/DX = 0.0 ! ! D32 D(9,4,5,6) -120.5302 -DE/DX = 0.0 ! ! D33 D(9,4,5,7) 59.5759 -DE/DX = 0.0 ! ! D34 D(4,5,6,2) -0.1426 -DE/DX = 0.0 ! ! D35 D(7,5,6,2) 179.7359 -DE/DX = 0.0 ! ! D36 D(1,11,12,13) -80.1951 -DE/DX = 0.0 ! ! D37 D(1,11,12,14) 161.4605 -DE/DX = 0.0 ! ! D38 D(15,11,12,13) 162.2039 -DE/DX = 0.0 ! ! D39 D(15,11,12,14) 43.8595 -DE/DX = 0.0 ! ! D40 D(16,11,12,13) 42.3391 -DE/DX = 0.0 ! ! D41 D(16,11,12,14) -76.0054 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.360464D+01 0.916209D+01 0.305614D+02 x 0.953353D+00 0.242318D+01 0.808286D+01 y 0.343825D+00 0.873915D+00 0.291507D+01 z 0.345924D+01 0.879251D+01 0.293287D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.674533D+02 0.999555D+01 0.111215D+02 aniso 0.412278D+02 0.610934D+01 0.679755D+01 xx 0.647867D+02 0.960040D+01 0.106819D+02 yx 0.140793D+01 0.208634D+00 0.232136D+00 yy 0.468922D+02 0.694870D+01 0.773147D+01 zx 0.613918D+01 0.909732D+00 0.101221D+01 zy 0.649663D+01 0.962701D+00 0.107115D+01 zz 0.906811D+02 0.134376D+02 0.149513D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.14457348 -0.05311209 -0.00216642 6 -0.48461376 -0.26299519 2.72596526 6 1.05032718 -0.36915564 4.74727869 7 -0.55992274 -0.59127595 7.02001432 6 -3.18803720 -0.59342247 5.86894130 7 -3.09160792 -0.41395104 3.49892320 1 -4.80762327 -0.73680128 7.11466704 1 -0.33095080 0.89620760 8.26164468 1 -0.22773168 -2.22617536 8.03130533 1 3.07800260 -0.31008672 4.96603885 6 -0.66328158 -2.40046252 -1.56121548 7 0.09970574 -2.00595086 -4.17481126 1 -1.15214048 -0.87158290 -5.09565847 1 0.13996476 -3.67474274 -5.12658616 1 0.34612897 -4.05673421 -0.83584585 1 -2.69787127 -2.74591491 -1.27136163 1 -0.83242937 1.61611741 -0.75647935 1 2.17330332 0.24938500 -0.24887577 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.360464D+01 0.916209D+01 0.305614D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.360464D+01 0.916209D+01 0.305614D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.674533D+02 0.999555D+01 0.111215D+02 aniso 0.412278D+02 0.610934D+01 0.679755D+01 xx 0.634728D+02 0.940570D+01 0.104653D+02 yx -0.119100D-01 -0.176488D-02 -0.196370D-02 yy 0.460389D+02 0.682227D+01 0.759079D+01 zx -0.141794D+01 -0.210117D+00 -0.233786D+00 zy 0.221551D+01 0.328305D+00 0.365289D+00 zz 0.928482D+02 0.137587D+02 0.153086D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\Freq\RB3LYP\6-31G(d)\C5H10N3(1+)\BESSELMAN\31-Au g-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq\\C5H10N3(+1) protonated histamine 2\\1,1\C,0.0738327859,-0.02 90694301,-0.018653326\C,0.136014916,0.0023692886,1.4654309712\C,1.2028 964412,0.0380218116,2.2824516759\N,0.70080138,0.046712029,3.6731950585 \C,-0.8013805204,0.0053842489,3.456573379\N,-1.0850954551,-0.020367917 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WE THE UNWILLING LED BY THE UNQUALIFIED HAVE BEEN DOING THE UNBELIEVABLE SO LONG WITH SO LITTLE THAT WE NOW ATTEMPT THE IMPOSSIBLE WITH NOTHING. -- ANONYMOUS Job cpu time: 0 days 0 hours 14 minutes 57.7 seconds. Elapsed time: 0 days 0 hours 1 minutes 15.2 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 31 20:51:12 2020.