Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/137023/Gau-24725.inp" -scrdir="/scratch/webmo-13362/137023/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 24726. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 5-Jul-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- C6H6ON2 C1 nicotinamide ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 N 8 B8 5 A7 6 D6 0 H 9 B9 8 A8 5 D7 0 H 9 B10 8 A9 5 D8 0 O 8 B11 5 A10 6 D9 0 H 4 B12 5 A11 6 D10 0 H 2 B13 1 A12 6 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.39639 B2 1.33899 B3 1.33664 B4 1.40121 B5 1.3901 B6 1.08505 B7 1.50544 B8 1.36571 B9 1.0232 B10 1.05814 B11 1.22602 B12 1.09025 B13 1.0887 B14 1.08588 A1 123.55576 A2 117.20727 A3 124.23228 A4 118.43857 A5 122.33305 A6 117.29833 A7 117.30085 A8 116.61144 A9 121.83836 A10 121.08424 A11 121.31174 A12 120.52457 A13 120.39912 D1 -0.18539 D2 -0.52798 D3 0.68039 D4 179.80113 D5 179.88143 D6 178.87284 D7 169.84484 D8 23.01152 D9 1.52445 D10 -178.48715 D11 -179.63438 D12 -179.6855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3964 estimate D2E/DX2 ! ! R2 R(1,6) 1.3901 estimate D2E/DX2 ! ! R3 R(1,15) 1.0859 estimate D2E/DX2 ! ! R4 R(2,3) 1.339 estimate D2E/DX2 ! ! R5 R(2,14) 1.0887 estimate D2E/DX2 ! ! R6 R(3,4) 1.3366 estimate D2E/DX2 ! ! R7 R(4,5) 1.4012 estimate D2E/DX2 ! ! R8 R(4,13) 1.0903 estimate D2E/DX2 ! ! R9 R(5,6) 1.3997 estimate D2E/DX2 ! ! R10 R(5,8) 1.5054 estimate D2E/DX2 ! ! R11 R(6,7) 1.0851 estimate D2E/DX2 ! ! R12 R(8,9) 1.3657 estimate D2E/DX2 ! ! R13 R(8,12) 1.226 estimate D2E/DX2 ! ! R14 R(9,10) 1.0232 estimate D2E/DX2 ! ! R15 R(9,11) 1.0581 estimate D2E/DX2 ! ! A1 A(2,1,6) 118.4386 estimate D2E/DX2 ! ! A2 A(2,1,15) 120.3991 estimate D2E/DX2 ! ! A3 A(6,1,15) 121.1613 estimate D2E/DX2 ! ! A4 A(1,2,3) 123.5558 estimate D2E/DX2 ! ! A5 A(1,2,14) 120.5246 estimate D2E/DX2 ! ! A6 A(3,2,14) 115.919 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.2073 estimate D2E/DX2 ! ! A8 A(3,4,5) 124.2323 estimate D2E/DX2 ! ! A9 A(3,4,13) 114.4515 estimate D2E/DX2 ! ! A10 A(5,4,13) 121.3117 estimate D2E/DX2 ! ! A11 A(4,5,6) 117.3927 estimate D2E/DX2 ! ! A12 A(4,5,8) 125.309 estimate D2E/DX2 ! ! A13 A(6,5,8) 117.2983 estimate D2E/DX2 ! ! A14 A(1,6,5) 119.1678 estimate D2E/DX2 ! ! A15 A(1,6,7) 122.3331 estimate D2E/DX2 ! ! A16 A(5,6,7) 118.4986 estimate D2E/DX2 ! ! A17 A(5,8,9) 117.3009 estimate D2E/DX2 ! ! A18 A(5,8,12) 121.0842 estimate D2E/DX2 ! ! A19 A(9,8,12) 121.5601 estimate D2E/DX2 ! ! A20 A(8,9,10) 116.6114 estimate D2E/DX2 ! ! A21 A(8,9,11) 121.8384 estimate D2E/DX2 ! ! A22 A(10,9,11) 113.5471 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.6804 estimate D2E/DX2 ! ! D2 D(6,1,2,14) -179.6344 estimate D2E/DX2 ! ! D3 D(15,1,2,3) -179.6855 estimate D2E/DX2 ! ! D4 D(15,1,2,14) -0.0003 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.471 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 179.8011 estimate D2E/DX2 ! ! D7 D(15,1,6,5) 179.8978 estimate D2E/DX2 ! ! D8 D(15,1,6,7) 0.1699 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.1854 estimate D2E/DX2 ! ! D10 D(14,2,3,4) -179.8839 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -0.528 estimate D2E/DX2 ! ! D12 D(2,3,4,13) 178.7118 estimate D2E/DX2 ! ! D13 D(3,4,5,6) 0.7029 estimate D2E/DX2 ! ! D14 D(3,4,5,8) -179.3484 estimate D2E/DX2 ! ! D15 D(13,4,5,6) -178.4872 estimate D2E/DX2 ! ! D16 D(13,4,5,8) 1.4616 estimate D2E/DX2 ! ! D17 D(4,5,6,1) -0.1656 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 179.5728 estimate D2E/DX2 ! ! D19 D(8,5,6,1) 179.8814 estimate D2E/DX2 ! ! D20 D(8,5,6,7) -0.3802 estimate D2E/DX2 ! ! D21 D(4,5,8,9) -1.076 estimate D2E/DX2 ! ! D22 D(4,5,8,12) -178.4244 estimate D2E/DX2 ! ! D23 D(6,5,8,9) 178.8728 estimate D2E/DX2 ! ! D24 D(6,5,8,12) 1.5245 estimate D2E/DX2 ! ! D25 D(5,8,9,10) 169.8448 estimate D2E/DX2 ! ! D26 D(5,8,9,11) 23.0115 estimate D2E/DX2 ! ! D27 D(12,8,9,10) -12.8202 estimate D2E/DX2 ! ! D28 D(12,8,9,11) -159.6535 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 75 maximum allowed number of steps= 100. 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 1.396391 3 7 0 1.115845 0.000000 2.136515 4 6 0 2.282205 -0.003846 1.483673 5 6 0 2.404215 -0.018504 0.087867 6 6 0 1.222268 -0.014515 -0.661988 7 1 0 1.295923 -0.018572 -1.744528 8 6 0 3.703779 -0.037109 -0.671829 9 7 0 4.857113 -0.017131 0.059322 10 1 0 5.726568 -0.190988 -0.451318 11 1 0 4.885684 -0.342500 1.065792 12 8 0 3.720721 -0.020331 -1.897618 13 1 0 3.160657 0.018634 2.129013 14 1 0 -0.937807 0.005152 1.949351 15 1 0 -0.936582 0.005141 -0.549478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396391 0.000000 3 N 2.410354 1.338990 0.000000 4 C 2.722088 2.283877 1.336643 0.000000 5 C 2.405892 2.737303 2.420166 1.401206 0.000000 6 C 1.390100 2.393966 2.800563 2.393208 1.399749 7 H 2.173279 3.397813 3.885263 3.375538 2.141491 8 C 3.764400 4.242274 3.819107 2.582280 1.505440 9 N 4.857506 5.037816 4.279265 2.942636 2.453064 10 H 5.747499 6.020306 5.290759 3.955104 3.370237 11 H 5.012297 4.908819 3.933883 2.658460 2.686819 12 O 4.176737 4.969373 4.802085 3.674606 2.382297 13 H 3.810879 3.244509 2.044911 1.090251 2.177123 14 H 2.163210 1.088703 2.062170 3.253524 3.825546 15 H 1.085882 2.159541 3.380391 3.807148 3.401131 6 7 8 9 10 6 C 0.000000 7 H 1.085051 0.000000 8 C 2.481634 2.636057 0.000000 9 N 3.705725 3.991986 1.365709 0.000000 10 H 4.512676 4.618737 2.040583 1.023197 0.000000 11 H 4.063670 4.570472 2.123556 1.058141 1.741168 12 O 2.787308 2.429626 1.226021 2.262966 2.478776 13 H 3.398256 4.299179 2.853560 2.676352 3.644990 14 H 3.389012 4.316811 5.330731 6.095392 7.086295 15 H 2.161869 2.532348 4.642166 5.825636 6.666759 11 12 13 14 15 11 H 0.000000 12 O 3.200427 0.000000 13 H 2.058294 4.065581 0.000000 14 H 5.900388 6.041664 4.102423 0.000000 15 H 6.052168 4.848567 4.895086 2.498830 0.000000 Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 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 1.924409 1.135004 0.009965 2 6 0 2.526891 -0.124722 0.006580 3 7 0 1.839652 -1.273778 -0.009762 4 6 0 0.505799 -1.188019 -0.019540 5 6 0 -0.206649 0.018432 -0.003091 6 6 0 0.536063 1.204813 0.010148 7 1 0 0.002509 2.149600 0.015869 8 6 0 -1.706922 0.143009 0.000411 9 7 0 -2.431636 -1.013969 -0.036374 10 1 0 -3.438127 -0.929739 0.127370 11 1 0 -2.026647 -1.936803 0.286153 12 8 0 -2.250899 1.241653 -0.013615 13 1 0 -0.007949 -2.148982 -0.055036 14 1 0 3.611492 -0.218961 0.012314 15 1 0 2.532251 2.034780 0.018368 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8914576 1.2310286 0.9356320 Standard basis: 6-31G(d) (6D, 7F) There are 147 symmetry adapted cartesian basis functions of A symmetry. There are 147 symmetry adapted basis functions of A symmetry. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.8964504688 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 147 RedAO= T EigKep= 7.62D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877951. 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) = -416.984225965 A.U. after 15 cycles NFock= 15 Conv=0.74D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11988 -14.36977 -14.34047 -10.30059 -10.23914 Alpha occ. eigenvalues -- -10.23432 -10.21525 -10.21452 -10.20797 -1.03868 Alpha occ. eigenvalues -- -0.95130 -0.90671 -0.81535 -0.77643 -0.66390 Alpha occ. eigenvalues -- -0.63966 -0.59315 -0.55372 -0.51737 -0.50427 Alpha occ. eigenvalues -- -0.47634 -0.44650 -0.42912 -0.41774 -0.40205 Alpha occ. eigenvalues -- -0.39308 -0.37903 -0.29462 -0.27838 -0.27175 Alpha occ. eigenvalues -- -0.27078 -0.25470 Alpha virt. eigenvalues -- -0.05028 -0.02895 0.04488 0.06155 0.10607 Alpha virt. eigenvalues -- 0.11186 0.15435 0.16017 0.16914 0.18420 Alpha virt. eigenvalues -- 0.23023 0.24971 0.28753 0.29164 0.32918 Alpha virt. eigenvalues -- 0.35503 0.42034 0.44238 0.45504 0.49841 Alpha virt. eigenvalues -- 0.54160 0.54957 0.56069 0.58227 0.58377 Alpha virt. eigenvalues -- 0.58864 0.61082 0.62635 0.63428 0.64462 Alpha virt. eigenvalues -- 0.65654 0.67124 0.69474 0.72773 0.75913 Alpha virt. eigenvalues -- 0.79649 0.80615 0.82262 0.82983 0.85580 Alpha virt. eigenvalues -- 0.85780 0.86465 0.87690 0.90268 0.92651 Alpha virt. eigenvalues -- 0.96668 0.97847 1.03128 1.03472 1.05667 Alpha virt. eigenvalues -- 1.07322 1.14480 1.17709 1.19251 1.23456 Alpha virt. eigenvalues -- 1.26340 1.29332 1.35165 1.38712 1.39167 Alpha virt. eigenvalues -- 1.41335 1.41705 1.46218 1.47465 1.49501 Alpha virt. eigenvalues -- 1.51115 1.64561 1.68607 1.70987 1.75765 Alpha virt. eigenvalues -- 1.78766 1.80246 1.83182 1.86441 1.87769 Alpha virt. eigenvalues -- 1.90047 1.94306 2.00946 2.04412 2.08511 Alpha virt. eigenvalues -- 2.10958 2.13209 2.15828 2.17105 2.18992 Alpha virt. eigenvalues -- 2.23205 2.25185 2.30731 2.33581 2.35641 Alpha virt. eigenvalues -- 2.44852 2.46928 2.52168 2.58349 2.61337 Alpha virt. eigenvalues -- 2.61828 2.66588 2.70062 2.73076 2.77052 Alpha virt. eigenvalues -- 2.80689 2.90531 2.98130 3.04269 3.15389 Alpha virt. eigenvalues -- 3.39326 3.80807 4.00848 4.05537 4.11200 Alpha virt. eigenvalues -- 4.14108 4.21009 4.34238 4.46246 4.65608 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.002246 0.491741 -0.024676 -0.040158 -0.017961 0.475475 2 C 0.491741 4.784496 0.470249 -0.079094 -0.037511 -0.026884 3 N -0.024676 0.470249 6.662859 0.460524 -0.008931 -0.051618 4 C -0.040158 -0.079094 0.460524 4.957482 0.427806 -0.072043 5 C -0.017961 -0.037511 -0.008931 0.427806 5.115074 0.499672 6 C 0.475475 -0.026884 -0.051618 -0.072043 0.499672 5.004233 7 H -0.044392 0.004232 -0.000307 0.005720 -0.044578 0.360404 8 C 0.008758 0.000054 0.003972 -0.022874 0.256637 -0.038424 9 N -0.000131 -0.000001 -0.000024 -0.009358 -0.104530 0.008342 10 H 0.000002 0.000000 0.000002 -0.000118 0.007390 -0.000171 11 H -0.000009 0.000006 0.000048 0.004222 -0.003432 -0.000523 12 O 0.001090 -0.000020 -0.000028 0.003115 -0.098314 0.001059 13 H 0.000128 0.005846 -0.050999 0.367394 -0.068412 0.004544 14 H -0.062473 0.377857 -0.052499 0.005507 0.000623 0.003079 15 H 0.353467 -0.036737 0.004672 0.000426 0.004525 -0.040172 7 8 9 10 11 12 1 C -0.044392 0.008758 -0.000131 0.000002 -0.000009 0.001090 2 C 0.004232 0.000054 -0.000001 0.000000 0.000006 -0.000020 3 N -0.000307 0.003972 -0.000024 0.000002 0.000048 -0.000028 4 C 0.005720 -0.022874 -0.009358 -0.000118 0.004222 0.003115 5 C -0.044578 0.256637 -0.104530 0.007390 -0.003432 -0.098314 6 C 0.360404 -0.038424 0.008342 -0.000171 -0.000523 0.001059 7 H 0.533733 -0.009827 0.000680 -0.000023 -0.000039 0.017588 8 C -0.009827 4.403830 0.250307 -0.006204 -0.006116 0.612425 9 N 0.000680 0.250307 7.155684 0.286190 0.277356 -0.107586 10 H -0.000023 -0.006204 0.286190 0.383503 -0.021269 0.007084 11 H -0.000039 -0.006116 0.277356 -0.021269 0.406594 0.003340 12 O 0.017588 0.612425 -0.107586 0.007084 0.003340 8.064957 13 H -0.000156 -0.005603 0.002682 -0.000070 0.006035 -0.000058 14 H -0.000150 0.000015 0.000000 0.000000 0.000000 0.000000 15 H -0.004928 -0.000063 0.000001 0.000000 0.000000 -0.000001 13 14 15 1 C 0.000128 -0.062473 0.353467 2 C 0.005846 0.377857 -0.036737 3 N -0.050999 -0.052499 0.004672 4 C 0.367394 0.005507 0.000426 5 C -0.068412 0.000623 0.004525 6 C 0.004544 0.003079 -0.040172 7 H -0.000156 -0.000150 -0.004928 8 C -0.005603 0.000015 -0.000063 9 N 0.002682 0.000000 0.000001 10 H -0.000070 0.000000 0.000000 11 H 0.006035 0.000000 0.000000 12 O -0.000058 0.000000 -0.000001 13 H 0.609400 -0.000194 0.000027 14 H -0.000194 0.580174 -0.001815 15 H 0.000027 -0.001815 0.574106 Mulliken charges: 1 1 C -0.143108 2 C 0.045766 3 N -0.413244 4 C -0.008554 5 C 0.071943 6 C -0.126973 7 H 0.182044 8 C 0.553113 9 N -0.759611 10 H 0.343684 11 H 0.333787 12 O -0.504651 13 H 0.129437 14 H 0.149875 15 H 0.146491 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003383 2 C 0.195641 3 N -0.413244 4 C 0.120883 5 C 0.071943 6 C 0.055071 8 C 0.553113 9 N -0.082140 12 O -0.504651 Electronic spatial extent (au): = 1171.5676 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1116 Y= -1.3135 Z= 0.7945 Tot= 1.5391 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.5397 YY= -50.1790 ZZ= -52.9823 XY= 13.8982 XZ= -2.0241 YZ= -1.2720 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6939 YY= 0.0546 ZZ= -2.7486 XY= 13.8982 XZ= -2.0241 YZ= -1.2720 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.2732 YYY= -0.3510 ZZZ= 0.5100 XYY= -8.8105 XXY= -11.0844 XXZ= 5.7702 XZZ= -5.2787 YZZ= 0.5359 YYZ= 2.4851 XYZ= 3.1645 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -915.9986 YYYY= -364.0324 ZZZZ= -50.5062 XXXY= 86.9776 XXXZ= -15.9050 YYYX= 45.9585 YYYZ= -4.4854 ZZZX= -1.5526 ZZZY= -1.1327 XXYY= -254.5105 XXZZ= -194.9783 YYZZ= -76.2955 XXYZ= -8.1792 YYXZ= -5.5557 ZZXY= -4.7025 N-N= 4.068964504688D+02 E-N=-1.784511662011D+03 KE= 4.130262438108D+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 0.000019930 -0.000604673 -0.000252776 2 6 0.000104232 0.000318064 0.000191004 3 7 -0.000365830 0.000100826 -0.000180015 4 6 0.000836255 0.000354295 0.000740342 5 6 0.000015712 -0.000398331 -0.000193352 6 6 -0.000170930 0.000146227 -0.000028001 7 1 -0.000041111 -0.000108040 -0.000000057 8 6 -0.003478599 0.000471658 -0.003637888 9 7 0.017041240 -0.014896439 0.036286261 10 1 -0.009804046 0.002684519 0.001582502 11 1 -0.003728664 0.011803243 -0.034626435 12 8 -0.000139414 0.000115244 0.000773034 13 1 -0.000267374 0.000045079 -0.000654142 14 1 -0.000016565 -0.000105258 -0.000009581 15 1 -0.000004834 0.000073586 0.000009107 ------------------------------------------------------------------- Cartesian Forces: Max 0.036286261 RMS 0.008584398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.036670811 RMS 0.004791223 Search for a local minimum. Step number 1 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00694 0.01430 0.01639 0.02104 0.02145 Eigenvalues --- 0.02150 0.02181 0.02188 0.02210 0.02262 Eigenvalues --- 0.02427 0.03214 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.23194 Eigenvalues --- 0.23443 0.24981 0.25000 0.25000 0.31813 Eigenvalues --- 0.34784 0.34963 0.35293 0.35391 0.38770 Eigenvalues --- 0.42019 0.43832 0.44039 0.45843 0.46590 Eigenvalues --- 0.51810 0.55474 0.56864 0.92765 RFO step: Lambda=-4.02587415D-03 EMin= 6.93990437D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03179945 RMS(Int)= 0.00072047 Iteration 2 RMS(Cart)= 0.00074895 RMS(Int)= 0.00001105 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00001101 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63880 0.00017 0.00000 0.00036 0.00036 2.63916 R2 2.62691 -0.00009 0.00000 -0.00020 -0.00020 2.62671 R3 2.05202 0.00000 0.00000 -0.00001 -0.00001 2.05201 R4 2.53032 -0.00004 0.00000 -0.00008 -0.00008 2.53025 R5 2.05735 0.00001 0.00000 0.00003 0.00003 2.05738 R6 2.52589 0.00021 0.00000 0.00036 0.00036 2.52625 R7 2.64790 -0.00009 0.00000 -0.00019 -0.00019 2.64771 R8 2.06028 -0.00060 0.00000 -0.00170 -0.00170 2.05857 R9 2.64514 0.00017 0.00000 0.00037 0.00037 2.64551 R10 2.84487 -0.00028 0.00000 -0.00087 -0.00087 2.84400 R11 2.05045 0.00000 0.00000 -0.00001 -0.00001 2.05044 R12 2.58082 0.00468 0.00000 0.00897 0.00897 2.58978 R13 2.31684 -0.00077 0.00000 -0.00083 -0.00083 2.31602 R14 1.93356 -0.00957 0.00000 -0.02164 -0.02164 1.91192 R15 1.99960 -0.03667 0.00000 -0.09361 -0.09361 1.90598 A1 2.06714 -0.00005 0.00000 -0.00022 -0.00022 2.06692 A2 2.10136 0.00001 0.00000 0.00001 0.00001 2.10137 A3 2.11466 0.00004 0.00000 0.00023 0.00023 2.11489 A4 2.15645 0.00005 0.00000 0.00025 0.00025 2.15670 A5 2.10355 -0.00004 0.00000 -0.00017 -0.00017 2.10338 A6 2.02317 -0.00002 0.00000 -0.00006 -0.00006 2.02310 A7 2.04565 0.00006 0.00000 0.00030 0.00030 2.04595 A8 2.16826 -0.00020 0.00000 -0.00083 -0.00083 2.16743 A9 1.99756 0.00048 0.00000 0.00274 0.00274 2.00030 A10 2.11729 -0.00029 0.00000 -0.00195 -0.00195 2.11534 A11 2.04889 0.00019 0.00000 0.00080 0.00079 2.04968 A12 2.18705 -0.00053 0.00000 -0.00211 -0.00211 2.18494 A13 2.04724 0.00034 0.00000 0.00132 0.00132 2.04856 A14 2.07987 -0.00006 0.00000 -0.00024 -0.00025 2.07962 A15 2.13511 -0.00002 0.00000 -0.00015 -0.00015 2.13496 A16 2.06819 0.00007 0.00000 0.00041 0.00041 2.06860 A17 2.04729 -0.00021 0.00000 -0.00060 -0.00065 2.04664 A18 2.11332 -0.00006 0.00000 -0.00003 -0.00008 2.11324 A19 2.12162 0.00029 0.00000 0.00138 0.00133 2.12296 A20 2.03525 -0.00313 0.00000 -0.01799 -0.01799 2.01727 A21 2.12648 -0.00158 0.00000 -0.00857 -0.00856 2.11792 A22 1.98177 0.00418 0.00000 0.02671 0.02671 2.00848 D1 0.01188 -0.00014 0.00000 -0.00540 -0.00540 0.00648 D2 -3.13521 -0.00003 0.00000 -0.00129 -0.00129 -3.13650 D3 -3.13610 -0.00001 0.00000 -0.00023 -0.00023 -3.13634 D4 0.00000 0.00010 0.00000 0.00387 0.00387 0.00387 D5 -0.00822 0.00021 0.00000 0.00804 0.00804 -0.00018 D6 3.13812 0.00002 0.00000 0.00079 0.00079 3.13892 D7 3.13981 0.00007 0.00000 0.00283 0.00283 -3.14055 D8 0.00297 -0.00011 0.00000 -0.00441 -0.00441 -0.00145 D9 -0.00324 -0.00001 0.00000 -0.00027 -0.00027 -0.00351 D10 -3.13957 -0.00011 0.00000 -0.00420 -0.00420 3.13942 D11 -0.00921 0.00009 0.00000 0.00329 0.00329 -0.00592 D12 3.11911 0.00001 0.00000 0.00037 0.00037 3.11948 D13 0.01227 -0.00002 0.00000 -0.00049 -0.00049 0.01177 D14 -3.13022 -0.00003 0.00000 -0.00101 -0.00101 -3.13123 D15 -3.11519 0.00006 0.00000 0.00258 0.00258 -3.11261 D16 0.02551 0.00005 0.00000 0.00206 0.00206 0.02757 D17 -0.00289 -0.00014 0.00000 -0.00529 -0.00529 -0.00818 D18 3.13414 0.00004 0.00000 0.00167 0.00167 3.13581 D19 3.13952 -0.00013 0.00000 -0.00481 -0.00481 3.13471 D20 -0.00664 0.00005 0.00000 0.00215 0.00215 -0.00448 D21 -0.01878 0.00078 0.00000 0.06422 0.06421 0.04543 D22 -3.11409 0.00044 0.00000 0.04590 0.04590 -3.06819 D23 3.12192 0.00077 0.00000 0.06370 0.06369 -3.09757 D24 0.02661 0.00043 0.00000 0.04538 0.04538 0.07199 D25 2.96435 0.00013 0.00000 0.00057 0.00057 2.96492 D26 0.40163 -0.00019 0.00000 -0.00817 -0.00817 0.39345 D27 -0.22375 0.00046 0.00000 0.01894 0.01895 -0.20481 D28 -2.78648 0.00015 0.00000 0.01020 0.01021 -2.77627 Item Value Threshold Converged? Maximum Force 0.036671 0.000450 NO RMS Force 0.004791 0.000300 NO Maximum Displacement 0.118266 0.001800 NO RMS Displacement 0.031640 0.001200 NO Predicted change in Energy=-2.060377D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002300 -0.016602 -0.000180 2 6 0 0.000475 -0.001007 1.396313 3 7 0 1.115055 0.020727 2.137951 4 6 0 2.282753 0.023363 1.487109 5 6 0 2.406295 -0.001933 0.091687 6 6 0 1.225551 -0.017150 -0.660284 7 1 0 1.300751 -0.031280 -1.742626 8 6 0 3.707939 -0.012315 -0.663680 9 7 0 4.861906 -0.051004 0.074564 10 1 0 5.710790 -0.217561 -0.450108 11 1 0 4.868237 -0.401311 1.020358 12 8 0 3.729478 0.042253 -1.887859 13 1 0 3.160729 0.063224 2.130731 14 1 0 -0.938121 -0.004854 1.947971 15 1 0 -0.933549 -0.029120 -0.550783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396582 0.000000 3 N 2.410648 1.338950 0.000000 4 C 2.722883 2.284213 1.336833 0.000000 5 C 2.405795 2.736790 2.419713 1.401108 0.000000 6 C 1.389993 2.393880 2.800672 2.393869 1.399946 7 H 2.173087 3.397730 3.885366 3.376167 2.141914 8 C 3.764574 4.241343 3.817496 2.580372 1.504980 9 N 4.860303 5.038158 4.278038 2.941572 2.456161 10 H 5.729719 6.005320 5.279736 3.944907 3.355551 11 H 4.986667 4.898642 3.938719 2.661378 2.661407 12 O 4.178355 4.969217 4.800294 3.672026 2.381463 13 H 3.810884 3.245104 2.046129 1.089349 2.175113 14 H 2.163290 1.088717 2.062105 3.253801 3.825038 15 H 1.085879 2.159716 3.380614 3.807933 3.401186 6 7 8 9 10 6 C 0.000000 7 H 1.085044 0.000000 8 C 2.482395 2.637999 0.000000 9 N 3.710017 3.998050 1.370453 0.000000 10 H 4.494631 4.599321 2.024636 1.011744 0.000000 11 H 4.030049 4.527467 2.081728 1.008603 1.704679 12 O 2.789286 2.434176 1.225584 2.267641 2.461753 13 H 3.397225 4.297831 2.848487 2.671118 3.639008 14 H 3.388897 4.316683 5.329789 6.095253 7.071354 15 H 2.161908 2.532309 4.642891 5.829137 6.647773 11 12 13 14 15 11 H 0.000000 12 O 3.154560 0.000000 13 H 2.089092 4.058692 0.000000 14 H 5.893339 6.041712 4.103488 0.000000 15 H 6.022269 4.851462 4.895116 2.498876 0.000000 Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 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 1.924858 1.134371 0.035359 2 6 0 2.526501 -0.125709 0.009598 3 7 0 1.838779 -1.273817 -0.031293 4 6 0 0.504789 -1.187539 -0.043580 5 6 0 -0.206383 0.019186 -0.009628 6 6 0 0.536700 1.205117 0.025639 7 1 0 0.003756 2.150021 0.046738 8 6 0 -1.706329 0.142173 -0.009787 9 7 0 -2.431561 -1.020504 0.009278 10 1 0 -3.424815 -0.913254 0.169177 11 1 0 -2.033810 -1.881449 0.352569 12 8 0 -2.251194 1.239019 -0.055682 13 1 0 -0.011238 -2.145313 -0.098963 14 1 0 3.610995 -0.220825 0.020994 15 1 0 2.533319 2.033325 0.063436 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8925846 1.2309839 0.9361914 Standard basis: 6-31G(d) (6D, 7F) There are 147 symmetry adapted cartesian basis functions of A symmetry. There are 147 symmetry adapted basis functions of A symmetry. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1364469641 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 147 RedAO= T EigKep= 7.62D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/137023/Gau-24726.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000282 -0.000002 0.000113 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877951. 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) = -416.986400988 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0094 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 0.000057758 0.000010692 -0.000163674 2 6 0.000183779 -0.000083467 0.000176320 3 7 -0.000275271 0.000018459 -0.000030482 4 6 0.000428019 0.000418179 0.000187944 5 6 -0.000019883 -0.000071993 -0.000268334 6 6 -0.000047774 -0.000388232 0.000006519 7 1 -0.000026663 0.000119661 -0.000022507 8 6 -0.001603701 -0.000509947 -0.002231169 9 7 0.003069928 -0.001775710 0.001938751 10 1 -0.000693316 0.001093969 -0.001518628 11 1 -0.001448715 0.000267669 0.001262354 12 8 0.000127576 0.000677108 0.000855433 13 1 0.000259911 0.000200031 -0.000188156 14 1 -0.000010253 0.000017037 -0.000011612 15 1 -0.000001395 0.000006544 0.000007239 ------------------------------------------------------------------- Cartesian Forces: Max 0.003069928 RMS 0.000870030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002087179 RMS 0.000541132 Search for a local minimum. Step number 2 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.18D-03 DEPred=-2.06D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 5.0454D-01 4.6052D-01 Trust test= 1.06D+00 RLast= 1.54D-01 DXMaxT set to 4.61D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00669 0.01436 0.01639 0.02103 0.02143 Eigenvalues --- 0.02150 0.02181 0.02189 0.02211 0.02262 Eigenvalues --- 0.02427 0.03228 0.15290 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.22000 0.23194 Eigenvalues --- 0.23427 0.24816 0.24994 0.25001 0.31782 Eigenvalues --- 0.34785 0.34963 0.35293 0.35391 0.41754 Eigenvalues --- 0.42167 0.44024 0.44103 0.45845 0.46592 Eigenvalues --- 0.51715 0.55474 0.56865 0.92762 RFO step: Lambda=-2.64291327D-04 EMin= 6.68856568D-03 Quartic linear search produced a step of 0.02774. Iteration 1 RMS(Cart)= 0.03579699 RMS(Int)= 0.00075997 Iteration 2 RMS(Cart)= 0.00088454 RMS(Int)= 0.00001876 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00001875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63916 0.00023 0.00001 0.00052 0.00053 2.63969 R2 2.62671 -0.00006 -0.00001 -0.00014 -0.00014 2.62657 R3 2.05201 0.00000 0.00000 -0.00001 -0.00001 2.05200 R4 2.53025 -0.00007 0.00000 -0.00012 -0.00012 2.53013 R5 2.05738 0.00000 0.00000 0.00001 0.00001 2.05739 R6 2.52625 0.00009 0.00001 0.00017 0.00018 2.52643 R7 2.64771 -0.00012 -0.00001 -0.00029 -0.00029 2.64742 R8 2.05857 0.00011 -0.00005 0.00028 0.00023 2.05880 R9 2.64551 -0.00006 0.00001 -0.00014 -0.00013 2.64539 R10 2.84400 -0.00062 -0.00002 -0.00202 -0.00205 2.84195 R11 2.05044 0.00002 0.00000 0.00005 0.00005 2.05049 R12 2.58978 0.00169 0.00025 0.00357 0.00382 2.59360 R13 2.31602 -0.00082 -0.00002 -0.00093 -0.00095 2.31507 R14 1.91192 0.00003 -0.00060 -0.00046 -0.00106 1.91086 R15 1.90598 0.00108 -0.00260 0.00062 -0.00198 1.90401 A1 2.06692 0.00001 -0.00001 0.00007 0.00007 2.06699 A2 2.10137 -0.00002 0.00000 -0.00012 -0.00012 2.10125 A3 2.11489 0.00001 0.00001 0.00005 0.00005 2.11495 A4 2.15670 0.00012 0.00001 0.00058 0.00059 2.15729 A5 2.10338 -0.00007 0.00000 -0.00035 -0.00036 2.10302 A6 2.02310 -0.00005 0.00000 -0.00023 -0.00024 2.02287 A7 2.04595 -0.00012 0.00001 -0.00046 -0.00045 2.04550 A8 2.16743 -0.00012 -0.00002 -0.00059 -0.00061 2.16682 A9 2.00030 0.00038 0.00008 0.00234 0.00242 2.00271 A10 2.11534 -0.00026 -0.00005 -0.00182 -0.00187 2.11347 A11 2.04968 0.00035 0.00002 0.00146 0.00147 2.05116 A12 2.18494 -0.00119 -0.00006 -0.00494 -0.00501 2.17994 A13 2.04856 0.00084 0.00004 0.00348 0.00352 2.05208 A14 2.07962 -0.00024 -0.00001 -0.00112 -0.00112 2.07850 A15 2.13496 0.00009 0.00000 0.00035 0.00035 2.13531 A16 2.06860 0.00015 0.00001 0.00077 0.00078 2.06938 A17 2.04664 -0.00129 -0.00002 -0.00549 -0.00557 2.04107 A18 2.11324 0.00077 0.00000 0.00301 0.00294 2.11618 A19 2.12296 0.00051 0.00004 0.00193 0.00190 2.12486 A20 2.01727 -0.00127 -0.00050 -0.00518 -0.00572 2.01155 A21 2.11792 -0.00072 -0.00024 -0.00147 -0.00175 2.11617 A22 2.00848 0.00209 0.00074 0.01783 0.01852 2.02700 D1 0.00648 0.00005 -0.00015 0.00268 0.00252 0.00900 D2 -3.13650 -0.00002 -0.00004 -0.00093 -0.00096 -3.13747 D3 -3.13634 0.00006 -0.00001 0.00325 0.00324 -3.13309 D4 0.00387 -0.00001 0.00011 -0.00036 -0.00025 0.00362 D5 -0.00018 0.00002 0.00022 0.00120 0.00142 0.00124 D6 3.13892 0.00005 0.00002 0.00232 0.00235 3.14126 D7 -3.14055 0.00001 0.00008 0.00062 0.00070 -3.13985 D8 -0.00145 0.00004 -0.00012 0.00175 0.00162 0.00018 D9 -0.00351 -0.00006 -0.00001 -0.00303 -0.00304 -0.00654 D10 3.13942 0.00001 -0.00012 0.00042 0.00030 3.13972 D11 -0.00592 0.00000 0.00009 -0.00049 -0.00039 -0.00632 D12 3.11948 -0.00010 0.00001 -0.00472 -0.00471 3.11477 D13 0.01177 0.00007 -0.00001 0.00415 0.00414 0.01591 D14 -3.13123 -0.00001 -0.00003 -0.00122 -0.00124 -3.13247 D15 -3.11261 0.00017 0.00007 0.00861 0.00867 -3.10394 D16 0.02757 0.00009 0.00006 0.00324 0.00330 0.03087 D17 -0.00818 -0.00008 -0.00015 -0.00433 -0.00448 -0.01266 D18 3.13581 -0.00010 0.00005 -0.00540 -0.00536 3.13044 D19 3.13471 0.00000 -0.00013 0.00063 0.00051 3.13522 D20 -0.00448 -0.00002 0.00006 -0.00045 -0.00038 -0.00487 D21 0.04543 0.00044 0.00178 0.06427 0.06605 0.11148 D22 -3.06819 0.00074 0.00127 0.08594 0.08722 -2.98097 D23 -3.09757 0.00035 0.00177 0.05890 0.06067 -3.03690 D24 0.07199 0.00065 0.00126 0.08057 0.08183 0.15383 D25 2.96492 0.00070 0.00002 0.03004 0.03007 2.99498 D26 0.39345 -0.00015 -0.00023 0.00360 0.00335 0.39681 D27 -0.20481 0.00040 0.00053 0.00826 0.00880 -0.19601 D28 -2.77627 -0.00044 0.00028 -0.01819 -0.01791 -2.79418 Item Value Threshold Converged? Maximum Force 0.002087 0.000450 NO RMS Force 0.000541 0.000300 NO Maximum Displacement 0.165614 0.001800 NO RMS Displacement 0.035808 0.001200 NO Predicted change in Energy=-1.491964D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003285 -0.033299 0.000676 2 6 0 0.003932 -0.001056 1.397168 3 7 0 1.119056 0.044375 2.136797 4 6 0 2.285619 0.051194 1.483756 5 6 0 2.406219 0.006692 0.088714 6 6 0 1.225111 -0.028520 -0.661889 7 1 0 1.298680 -0.052595 -1.744194 8 6 0 3.708965 0.002296 -0.662641 9 7 0 4.857012 -0.090929 0.083669 10 1 0 5.707017 -0.225186 -0.447331 11 1 0 4.846725 -0.483233 1.011657 12 8 0 3.740541 0.129892 -1.880650 13 1 0 3.165656 0.115179 2.122807 14 1 0 -0.933745 -0.007563 1.950372 15 1 0 -0.933484 -0.061817 -0.547748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396864 0.000000 3 N 2.411221 1.338886 0.000000 4 C 2.723181 2.283927 1.336929 0.000000 5 C 2.404878 2.735524 2.419267 1.400952 0.000000 6 C 1.389919 2.394107 2.801643 2.394749 1.399879 7 H 2.173245 3.398115 3.886356 3.377053 2.142361 8 C 3.764748 4.239115 3.813956 2.575913 1.503896 9 N 4.854779 5.028493 4.266844 2.931298 2.452742 10 H 5.724516 5.998132 5.272549 3.938457 3.352071 11 H 4.968242 4.881983 3.929355 2.658524 2.654792 12 O 4.187255 4.972272 4.797852 3.666364 2.382014 13 H 3.811309 3.246007 2.047872 1.089470 2.173948 14 H 2.163332 1.088722 2.061903 3.253535 3.823785 15 H 1.085872 2.159893 3.380973 3.808202 3.400499 6 7 8 9 10 6 C 0.000000 7 H 1.085070 0.000000 8 C 2.484046 2.642393 0.000000 9 N 3.708161 4.000535 1.372473 0.000000 10 H 4.491346 4.598377 2.022453 1.011185 0.000000 11 H 4.015421 4.513179 2.081708 1.007556 1.713283 12 O 2.799619 2.452470 1.225081 2.270203 2.459168 13 H 3.397189 4.297377 2.840185 2.657302 3.630424 14 H 3.388954 4.316894 5.327542 6.084768 7.063715 15 H 2.161867 2.532613 4.644313 5.824893 6.643269 11 12 13 14 15 11 H 0.000000 12 O 3.156740 0.000000 13 H 2.102081 4.044549 0.000000 14 H 5.875481 6.045212 4.104862 0.000000 15 H 6.001679 4.864144 4.895522 2.498709 0.000000 Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 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 1.926443 1.132501 0.062358 2 6 0 2.524692 -0.128652 0.009246 3 7 0 1.834539 -1.273837 -0.060446 4 6 0 0.500693 -1.183763 -0.071331 5 6 0 -0.206525 0.023890 -0.007421 6 6 0 0.538578 1.207457 0.052999 7 1 0 0.008011 2.153145 0.092371 8 6 0 -1.705601 0.144201 -0.007238 9 7 0 -2.423230 -1.023706 0.061210 10 1 0 -3.419374 -0.910826 0.193304 11 1 0 -2.017782 -1.864853 0.439698 12 8 0 -2.255756 1.233288 -0.116985 13 1 0 -0.020114 -2.136997 -0.155285 14 1 0 3.608956 -0.226630 0.018598 15 1 0 2.537509 2.028844 0.110168 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8880448 1.2315495 0.9378486 Standard basis: 6-31G(d) (6D, 7F) There are 147 symmetry adapted cartesian basis functions of A symmetry. There are 147 symmetry adapted basis functions of A symmetry. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1842446952 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 147 RedAO= T EigKep= 7.63D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/137023/Gau-24726.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000095 -0.000080 -0.000031 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877951. 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) = -416.986598201 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0094 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 -0.000022456 0.000045902 -0.000085549 2 6 0.000083890 0.000122058 0.000110829 3 7 -0.000240555 0.000106898 -0.000071775 4 6 0.000300699 0.000169809 0.000348090 5 6 -0.000189113 -0.001150460 -0.000379445 6 6 0.000133826 -0.000322533 0.000121955 7 1 -0.000069696 0.000134496 -0.000060876 8 6 -0.000361862 0.003032276 -0.000169284 9 7 0.000353444 -0.001090365 -0.001096046 10 1 0.000261913 0.000482042 -0.000410408 11 1 -0.000439540 -0.000721404 0.001555661 12 8 0.000129988 -0.000900447 0.000382456 13 1 0.000101800 0.000209204 -0.000238345 14 1 -0.000026022 -0.000102650 -0.000031666 15 1 -0.000016318 -0.000014826 0.000024404 ------------------------------------------------------------------- Cartesian Forces: Max 0.003032276 RMS 0.000642850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001714903 RMS 0.000351597 Search for a local minimum. Step number 3 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.97D-04 DEPred=-1.49D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 7.7451D-01 4.6835D-01 Trust test= 1.32D+00 RLast= 1.56D-01 DXMaxT set to 4.68D-01 ITU= 1 1 0 Eigenvalues --- 0.00205 0.01630 0.02066 0.02108 0.02150 Eigenvalues --- 0.02181 0.02188 0.02204 0.02252 0.02425 Eigenvalues --- 0.02564 0.03651 0.15294 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16646 0.22000 0.23199 Eigenvalues --- 0.23379 0.24432 0.24984 0.25213 0.31795 Eigenvalues --- 0.34796 0.34963 0.35293 0.35392 0.42020 Eigenvalues --- 0.42885 0.44040 0.45673 0.45892 0.46605 Eigenvalues --- 0.51785 0.55477 0.56863 0.92585 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.87360842D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.69586 -0.69586 Iteration 1 RMS(Cart)= 0.10603391 RMS(Int)= 0.01951155 Iteration 2 RMS(Cart)= 0.03991267 RMS(Int)= 0.00078075 Iteration 3 RMS(Cart)= 0.00121471 RMS(Int)= 0.00022411 Iteration 4 RMS(Cart)= 0.00000113 RMS(Int)= 0.00022411 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63969 0.00008 0.00037 0.00112 0.00147 2.64116 R2 2.62657 0.00003 -0.00010 -0.00015 -0.00026 2.62631 R3 2.05200 0.00000 -0.00001 -0.00001 -0.00002 2.05198 R4 2.53013 -0.00004 -0.00008 -0.00031 -0.00040 2.52972 R5 2.05739 0.00001 0.00001 0.00005 0.00006 2.05745 R6 2.52643 0.00014 0.00013 0.00073 0.00087 2.52730 R7 2.64742 0.00004 -0.00020 -0.00029 -0.00048 2.64694 R8 2.05880 -0.00004 0.00016 -0.00006 0.00010 2.05890 R9 2.64539 -0.00007 -0.00009 -0.00042 -0.00050 2.64489 R10 2.84195 -0.00018 -0.00142 -0.00415 -0.00558 2.83638 R11 2.05049 0.00005 0.00003 0.00032 0.00035 2.05084 R12 2.59360 0.00026 0.00266 0.00765 0.01031 2.60391 R13 2.31507 -0.00047 -0.00066 -0.00238 -0.00305 2.31202 R14 1.91086 0.00037 -0.00074 -0.00262 -0.00335 1.90751 R15 1.90401 0.00171 -0.00138 -0.00613 -0.00751 1.89650 A1 2.06699 0.00001 0.00005 0.00013 0.00015 2.06713 A2 2.10125 -0.00004 -0.00008 -0.00056 -0.00063 2.10062 A3 2.11495 0.00003 0.00004 0.00043 0.00048 2.11543 A4 2.15729 0.00004 0.00041 0.00120 0.00158 2.15887 A5 2.10302 -0.00006 -0.00025 -0.00114 -0.00138 2.10164 A6 2.02287 0.00002 -0.00016 -0.00008 -0.00024 2.02263 A7 2.04550 -0.00003 -0.00031 -0.00075 -0.00105 2.04445 A8 2.16682 -0.00009 -0.00043 -0.00165 -0.00212 2.16470 A9 2.00271 0.00030 0.00168 0.00690 0.00850 2.01122 A10 2.11347 -0.00022 -0.00130 -0.00558 -0.00697 2.10650 A11 2.05116 0.00013 0.00103 0.00322 0.00418 2.05534 A12 2.17994 -0.00058 -0.00348 -0.01180 -0.01539 2.16455 A13 2.05208 0.00045 0.00245 0.00846 0.01080 2.06287 A14 2.07850 -0.00007 -0.00078 -0.00233 -0.00312 2.07538 A15 2.13531 -0.00004 0.00024 0.00002 0.00026 2.13557 A16 2.06938 0.00011 0.00054 0.00232 0.00286 2.07223 A17 2.04107 -0.00028 -0.00388 -0.00886 -0.01364 2.02743 A18 2.11618 0.00034 0.00205 0.00822 0.00936 2.12554 A19 2.12486 -0.00002 0.00132 0.00461 0.00504 2.12990 A20 2.01155 -0.00001 -0.00398 -0.00916 -0.01357 1.99798 A21 2.11617 -0.00041 -0.00122 -0.00625 -0.00790 2.10827 A22 2.02700 0.00047 0.01289 0.03793 0.05034 2.07734 D1 0.00900 0.00003 0.00176 0.00585 0.00759 0.01660 D2 -3.13747 0.00005 -0.00067 0.00192 0.00122 -3.13625 D3 -3.13309 0.00003 0.00226 0.00773 0.01001 -3.12309 D4 0.00362 0.00005 -0.00017 0.00380 0.00363 0.00725 D5 0.00124 0.00004 0.00099 0.00621 0.00724 0.00848 D6 3.14126 0.00008 0.00163 0.00984 0.01153 -3.13039 D7 -3.13985 0.00004 0.00049 0.00432 0.00481 -3.13504 D8 0.00018 0.00008 0.00113 0.00794 0.00910 0.00927 D9 -0.00654 -0.00006 -0.00211 -0.00955 -0.01170 -0.01824 D10 3.13972 -0.00008 0.00021 -0.00578 -0.00559 3.13413 D11 -0.00632 0.00003 -0.00027 0.00125 0.00104 -0.00528 D12 3.11477 -0.00013 -0.00328 -0.01737 -0.02067 3.09410 D13 0.01591 0.00003 0.00288 0.01026 0.01315 0.02906 D14 -3.13247 -0.00010 -0.00086 -0.01146 -0.01214 3.13857 D15 -3.10394 0.00020 0.00604 0.02987 0.03581 -3.06813 D16 0.03087 0.00007 0.00230 0.00815 0.01052 0.04138 D17 -0.01266 -0.00006 -0.00311 -0.01359 -0.01676 -0.02942 D18 3.13044 -0.00010 -0.00373 -0.01708 -0.02089 3.10955 D19 3.13522 0.00006 0.00035 0.00659 0.00712 -3.14084 D20 -0.00487 0.00002 -0.00027 0.00310 0.00300 -0.00187 D21 0.11148 0.00100 0.04596 0.27093 0.31689 0.42837 D22 -2.98097 -0.00002 0.06069 0.18060 0.24121 -2.73977 D23 -3.03690 0.00087 0.04221 0.24918 0.29148 -2.74543 D24 0.15383 -0.00016 0.05695 0.15885 0.21579 0.36962 D25 2.99498 -0.00017 0.02092 0.00930 0.03037 3.02536 D26 0.39681 -0.00043 0.00233 -0.04598 -0.04369 0.35312 D27 -0.19601 0.00088 0.00612 0.10022 0.10639 -0.08962 D28 -2.79418 0.00061 -0.01246 0.04494 0.03233 -2.76186 Item Value Threshold Converged? Maximum Force 0.001715 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.593703 0.001800 NO RMS Displacement 0.142213 0.001200 NO Predicted change in Energy=-3.627542D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016621 -0.103338 0.004878 2 6 0 0.013024 -0.010167 1.399405 3 7 0 1.120524 0.137950 2.136663 4 6 0 2.287224 0.176314 1.484018 5 6 0 2.411381 0.065450 0.093245 6 6 0 1.237228 -0.059431 -0.658212 7 1 0 1.313320 -0.116042 -1.739318 8 6 0 3.720562 0.112265 -0.639348 9 7 0 4.835693 -0.247652 0.085653 10 1 0 5.684945 -0.309456 -0.456435 11 1 0 4.750114 -0.797407 0.920893 12 8 0 3.787329 0.424581 -1.820397 13 1 0 3.163762 0.344045 2.109007 14 1 0 -0.924498 -0.046047 1.951809 15 1 0 -0.916641 -0.205634 -0.540697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397641 0.000000 3 N 2.412743 1.338672 0.000000 4 C 2.724280 2.283401 1.337388 0.000000 5 C 2.402326 2.732011 2.418083 1.400698 0.000000 6 C 1.389783 2.394764 2.804266 2.397336 1.399614 7 H 2.173432 3.399053 3.889076 3.379920 2.144053 8 C 3.765725 4.232887 3.803563 2.562663 1.500946 9 N 4.821909 5.004046 4.261199 2.937663 2.444459 10 H 5.690798 5.975316 5.268611 3.942821 3.340498 11 H 4.871013 4.825841 3.940421 2.707595 2.626632 12 O 4.222388 4.980111 4.780411 3.637459 2.384163 13 H 3.812087 3.249022 2.053792 1.089524 2.169559 14 H 2.163222 1.088754 2.061587 3.253219 3.820311 15 H 1.085861 2.160204 3.381767 3.809213 3.398691 6 7 8 9 10 6 C 0.000000 7 H 1.085257 0.000000 8 C 2.489333 2.656477 0.000000 9 N 3.679363 3.969251 1.377927 0.000000 10 H 4.459306 4.560077 2.017451 1.009409 0.000000 11 H 3.921549 4.399151 2.078901 1.003583 1.734657 12 O 2.843933 2.533686 1.223469 2.276838 2.449520 13 H 3.395855 4.294813 2.813752 2.690618 3.655806 14 H 3.389019 4.317076 5.321253 6.058299 7.039443 15 H 2.162022 2.533268 4.649133 5.786487 6.602940 11 12 13 14 15 11 H 0.000000 12 O 3.151964 0.000000 13 H 2.287147 3.979389 0.000000 14 H 5.816232 6.054117 4.109836 0.000000 15 H 5.882053 4.915500 4.896199 2.497621 0.000000 Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 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 1.922579 1.126476 0.166498 2 6 0 2.520058 -0.128712 0.021845 3 7 0 1.831737 -1.262199 -0.161086 4 6 0 0.497785 -1.169013 -0.183349 5 6 0 -0.206947 0.030683 -0.021988 6 6 0 0.535368 1.206294 0.138709 7 1 0 0.005735 2.148659 0.234735 8 6 0 -1.703945 0.135607 -0.050724 9 7 0 -2.399553 -1.008550 0.274420 10 1 0 -3.398294 -0.883423 0.350358 11 1 0 -1.960479 -1.746765 0.793487 12 8 0 -2.271317 1.185689 -0.319603 13 1 0 -0.029770 -2.101764 -0.380133 14 1 0 3.603958 -0.229041 0.043749 15 1 0 2.534698 2.014058 0.295347 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8772566 1.2235800 0.9478189 Standard basis: 6-31G(d) (6D, 7F) There are 147 symmetry adapted cartesian basis functions of A symmetry. There are 147 symmetry adapted basis functions of A symmetry. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1662988206 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 147 RedAO= T EigKep= 7.69D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/137023/Gau-24726.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001953 -0.000434 -0.001461 Ang= 0.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877951. 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) = -416.986427306 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0094 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 -0.000168523 -0.000157509 0.000096729 2 6 -0.000056069 0.000167411 0.000091388 3 7 -0.000508057 -0.000095461 -0.000220066 4 6 0.000408391 0.000633540 0.000595158 5 6 -0.000165563 0.001368064 0.000181620 6 6 0.000534002 0.000305397 0.000122170 7 1 -0.000347026 0.000045226 -0.000153840 8 6 0.001909837 -0.006950833 0.001792096 9 7 -0.006463278 0.008465100 -0.007135357 10 1 0.002687001 -0.002139389 0.001554974 11 1 0.001494729 -0.003062710 0.003953816 12 8 0.000278854 0.002342254 -0.000328692 13 1 0.000467408 -0.000755384 -0.000515935 14 1 -0.000053631 -0.000125190 -0.000062386 15 1 -0.000018075 -0.000040518 0.000028326 ------------------------------------------------------------------- Cartesian Forces: Max 0.008465100 RMS 0.002456485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004840322 RMS 0.001100302 Search for a local minimum. Step number 4 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 1.71D-04 DEPred=-3.63D-04 R=-4.71D-01 Trust test=-4.71D-01 RLast= 5.59D-01 DXMaxT set to 2.34D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56030. Iteration 1 RMS(Cart)= 0.07934980 RMS(Int)= 0.00316082 Iteration 2 RMS(Cart)= 0.00454218 RMS(Int)= 0.00005315 Iteration 3 RMS(Cart)= 0.00001428 RMS(Int)= 0.00005239 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64116 -0.00004 -0.00082 0.00000 -0.00082 2.64034 R2 2.62631 0.00025 0.00014 0.00000 0.00015 2.62646 R3 2.05198 0.00001 0.00001 0.00000 0.00001 2.05199 R4 2.52972 0.00001 0.00023 0.00000 0.00023 2.52995 R5 2.05745 0.00002 -0.00003 0.00000 -0.00003 2.05741 R6 2.52730 0.00043 -0.00049 0.00000 -0.00049 2.52681 R7 2.64694 -0.00011 0.00027 0.00000 0.00026 2.64720 R8 2.05890 -0.00004 -0.00006 0.00000 -0.00006 2.05885 R9 2.64489 0.00000 0.00028 0.00000 0.00028 2.64517 R10 2.83638 -0.00004 0.00312 0.00000 0.00312 2.83950 R11 2.05084 0.00013 -0.00020 0.00000 -0.00020 2.05064 R12 2.60391 -0.00355 -0.00578 0.00000 -0.00578 2.59813 R13 2.31202 0.00093 0.00171 0.00000 0.00171 2.31373 R14 1.90751 0.00156 0.00188 0.00000 0.00188 1.90939 R15 1.89650 0.00484 0.00421 0.00000 0.00421 1.90070 A1 2.06713 0.00007 -0.00008 0.00000 -0.00008 2.06706 A2 2.10062 -0.00007 0.00035 0.00000 0.00035 2.10097 A3 2.11543 0.00000 -0.00027 0.00000 -0.00027 2.11515 A4 2.15887 -0.00005 -0.00089 0.00000 -0.00088 2.15799 A5 2.10164 -0.00007 0.00077 0.00000 0.00077 2.10241 A6 2.02263 0.00012 0.00014 0.00000 0.00013 2.02276 A7 2.04445 0.00007 0.00059 0.00000 0.00059 2.04504 A8 2.16470 -0.00017 0.00119 0.00000 0.00120 2.16590 A9 2.01122 0.00082 -0.00476 0.00000 -0.00474 2.00647 A10 2.10650 -0.00063 0.00391 0.00000 0.00393 2.11042 A11 2.05534 0.00018 -0.00234 0.00000 -0.00233 2.05301 A12 2.16455 -0.00104 0.00862 0.00000 0.00865 2.17319 A13 2.06287 0.00086 -0.00605 0.00000 -0.00602 2.05685 A14 2.07538 -0.00010 0.00175 0.00000 0.00175 2.07713 A15 2.13557 -0.00031 -0.00015 0.00000 -0.00014 2.13542 A16 2.07223 0.00041 -0.00160 0.00000 -0.00160 2.07063 A17 2.02743 -0.00082 0.00764 0.00000 0.00785 2.03528 A18 2.12554 0.00037 -0.00525 0.00000 -0.00504 2.12051 A19 2.12990 0.00051 -0.00282 0.00000 -0.00261 2.12728 A20 1.99798 0.00308 0.00760 0.00000 0.00770 2.00568 A21 2.10827 0.00060 0.00442 0.00000 0.00452 2.11279 A22 2.07734 -0.00336 -0.02820 0.00000 -0.02809 2.04924 D1 0.01660 -0.00007 -0.00426 0.00000 -0.00425 0.01235 D2 -3.13625 0.00007 -0.00068 0.00000 -0.00068 -3.13692 D3 -3.12309 -0.00007 -0.00561 0.00000 -0.00561 -3.12870 D4 0.00725 0.00007 -0.00203 0.00000 -0.00204 0.00522 D5 0.00848 0.00005 -0.00406 0.00000 -0.00407 0.00441 D6 -3.13039 0.00002 -0.00646 0.00000 -0.00647 -3.13687 D7 -3.13504 0.00005 -0.00269 0.00000 -0.00269 -3.13773 D8 0.00927 0.00002 -0.00510 0.00000 -0.00510 0.00417 D9 -0.01824 0.00006 0.00656 0.00000 0.00657 -0.01168 D10 3.13413 -0.00007 0.00313 0.00000 0.00314 3.13727 D11 -0.00528 -0.00004 -0.00058 0.00000 -0.00060 -0.00587 D12 3.09410 0.00043 0.01158 0.00000 0.01158 3.10569 D13 0.02906 0.00003 -0.00737 0.00000 -0.00737 0.02169 D14 3.13857 0.00014 0.00680 0.00000 0.00676 -3.13785 D15 -3.06813 -0.00050 -0.02006 0.00000 -0.02004 -3.08817 D16 0.04138 -0.00039 -0.00589 0.00000 -0.00591 0.03547 D17 -0.02942 -0.00004 0.00939 0.00000 0.00941 -0.02002 D18 3.10955 -0.00001 0.01171 0.00000 0.01172 3.12128 D19 -3.14084 -0.00010 -0.00399 0.00000 -0.00404 3.13830 D20 -0.00187 -0.00008 -0.00168 0.00000 -0.00172 -0.00359 D21 0.42837 -0.00179 -0.17755 0.00000 -0.17756 0.25082 D22 -2.73977 0.00058 -0.13515 0.00000 -0.13513 -2.87489 D23 -2.74543 -0.00169 -0.16331 0.00000 -0.16333 -2.90876 D24 0.36962 0.00068 -0.12091 0.00000 -0.12090 0.24871 D25 3.02536 0.00077 -0.01702 0.00000 -0.01705 3.00830 D26 0.35312 0.00095 0.02448 0.00000 0.02449 0.37761 D27 -0.08962 -0.00160 -0.05961 0.00000 -0.05962 -0.14924 D28 -2.76186 -0.00143 -0.01811 0.00000 -0.01808 -2.77993 Item Value Threshold Converged? Maximum Force 0.004840 0.000450 NO RMS Force 0.001100 0.000300 NO Maximum Displacement 0.326969 0.001800 NO RMS Displacement 0.079783 0.001200 NO Predicted change in Energy=-2.314742D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007618 -0.064169 0.002340 2 6 0 0.008176 -0.005097 1.398298 3 7 0 1.121419 0.085807 2.136399 4 6 0 2.287574 0.106749 1.482519 5 6 0 2.407852 0.033041 0.088802 6 6 0 1.228518 -0.041909 -0.661454 7 1 0 1.301978 -0.080309 -1.743435 8 6 0 3.713168 0.051145 -0.655259 9 7 0 4.849525 -0.159796 0.089369 10 1 0 5.698262 -0.262881 -0.449087 11 1 0 4.807129 -0.624382 0.980443 12 8 0 3.759476 0.260605 -1.860692 13 1 0 3.167618 0.216720 2.115311 14 1 0 -0.929098 -0.024712 1.951906 15 1 0 -0.928626 -0.125379 -0.544294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397208 0.000000 3 N 2.411898 1.338793 0.000000 4 C 2.723663 2.283694 1.337130 0.000000 5 C 2.403757 2.733987 2.418749 1.400838 0.000000 6 C 1.389861 2.394404 2.802813 2.395896 1.399761 7 H 2.173329 3.398540 3.887584 3.378338 2.143105 8 C 3.765214 4.236417 3.809425 2.570117 1.502599 9 N 4.843632 5.017558 4.260214 2.928396 2.449275 10 H 5.711979 5.988019 5.268189 3.937070 3.347191 11 H 4.930094 4.856755 3.927475 2.671102 2.642680 12 O 4.201523 4.976331 4.792351 3.656122 2.383107 13 H 3.811712 3.247366 2.050491 1.089494 2.172031 14 H 2.163285 1.088736 2.061764 3.253396 3.822267 15 H 1.085867 2.160030 3.381331 3.808647 3.399705 6 7 8 9 10 6 C 0.000000 7 H 1.085152 0.000000 8 C 2.486400 2.648631 0.000000 9 N 3.699908 3.993817 1.374871 0.000000 10 H 4.480239 4.586500 2.020326 1.010404 0.000000 11 H 3.980146 4.472316 2.080531 1.005809 1.722892 12 O 2.816991 2.483800 1.224372 2.273253 2.454702 13 H 3.396678 4.296366 2.828621 2.659890 3.634599 14 H 3.388989 4.316982 5.324818 6.072871 7.052899 15 H 2.161934 2.532897 4.646474 5.812894 6.628998 11 12 13 14 15 11 H 0.000000 12 O 3.154811 0.000000 13 H 2.164110 4.020052 0.000000 14 H 5.848729 6.049795 4.107076 0.000000 15 H 5.955897 4.884688 4.895890 2.498229 0.000000 Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 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 1.926077 1.130011 0.109281 2 6 0 2.522640 -0.129917 0.015028 3 7 0 1.831993 -1.270456 -0.105569 4 6 0 0.498173 -1.177823 -0.121662 5 6 0 -0.206627 0.028005 -0.014041 6 6 0 0.538531 1.208223 0.091575 7 1 0 0.009343 2.153368 0.156508 8 6 0 -1.704804 0.142526 -0.026412 9 7 0 -2.413019 -1.021963 0.154329 10 1 0 -3.410337 -0.901225 0.262478 11 1 0 -1.992691 -1.821516 0.596700 12 8 0 -2.262697 1.217533 -0.205864 13 1 0 -0.026774 -2.122964 -0.256335 14 1 0 3.606681 -0.229801 0.030037 15 1 0 2.538593 2.022660 0.193600 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8831520 1.2294568 0.9412717 Standard basis: 6-31G(d) (6D, 7F) There are 147 symmetry adapted cartesian basis functions of A symmetry. There are 147 symmetry adapted basis functions of A symmetry. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1940804796 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 147 RedAO= T EigKep= 7.65D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/137023/Gau-24726.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000485 -0.000161 -0.000460 Ang= 0.08 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001568 0.000263 0.001003 Ang= -0.22 deg. Keep R1 ints in memory in canonical form, NReq=60877951. 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) = -416.986767935 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0094 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 -0.000087428 -0.000034297 -0.000006548 2 6 0.000013771 0.000161322 0.000077970 3 7 -0.000312952 -0.000008962 -0.000117202 4 6 0.000296227 0.000333305 0.000482880 5 6 -0.000144962 -0.000096694 -0.000259633 6 6 0.000320158 -0.000051120 0.000126149 7 1 -0.000161941 0.000118370 -0.000097609 8 6 0.000846143 -0.001089247 0.001251490 9 7 -0.002851206 0.002640570 -0.004171779 10 1 0.001335374 -0.000507556 0.000607374 11 1 0.000480506 -0.001735923 0.002549623 12 8 0.000106691 0.000458065 -0.000047954 13 1 0.000214062 -0.000042618 -0.000378054 14 1 -0.000037134 -0.000112172 -0.000043852 15 1 -0.000017308 -0.000033044 0.000027145 ------------------------------------------------------------------- Cartesian Forces: Max 0.004171779 RMS 0.001047904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003037703 RMS 0.000517558 Search for a local minimum. Step number 5 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 4 3 5 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00288 0.01628 0.02064 0.02110 0.02149 Eigenvalues --- 0.02181 0.02189 0.02210 0.02262 0.02428 Eigenvalues --- 0.02960 0.04531 0.15501 0.16000 0.16000 Eigenvalues --- 0.16000 0.16018 0.17788 0.22000 0.23202 Eigenvalues --- 0.23390 0.24488 0.25007 0.25324 0.31798 Eigenvalues --- 0.34801 0.34963 0.35293 0.35392 0.42019 Eigenvalues --- 0.42788 0.44044 0.45346 0.45843 0.46601 Eigenvalues --- 0.52811 0.55486 0.56860 0.92671 RFO step: Lambda=-8.59130626D-05 EMin= 2.87529829D-03 Quartic linear search produced a step of 0.00908. Iteration 1 RMS(Cart)= 0.02378512 RMS(Int)= 0.00031096 Iteration 2 RMS(Cart)= 0.00038520 RMS(Int)= 0.00000560 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64034 0.00002 0.00001 0.00016 0.00017 2.64051 R2 2.62646 0.00012 0.00000 0.00024 0.00024 2.62669 R3 2.05199 0.00000 0.00000 0.00001 0.00001 2.05200 R4 2.52995 0.00000 0.00000 -0.00003 -0.00003 2.52992 R5 2.05741 0.00001 0.00000 0.00004 0.00004 2.05746 R6 2.52681 0.00024 0.00000 0.00054 0.00055 2.52735 R7 2.64720 0.00000 0.00000 0.00000 0.00000 2.64720 R8 2.05885 -0.00005 0.00000 -0.00020 -0.00020 2.05865 R9 2.64517 -0.00008 0.00000 -0.00023 -0.00023 2.64494 R10 2.83950 -0.00017 -0.00002 -0.00097 -0.00100 2.83850 R11 2.05064 0.00008 0.00000 0.00029 0.00029 2.05093 R12 2.59813 -0.00147 0.00004 -0.00208 -0.00204 2.59609 R13 2.31373 0.00013 -0.00001 -0.00013 -0.00014 2.31358 R14 1.90939 0.00085 -0.00001 0.00154 0.00152 1.91091 R15 1.90070 0.00304 -0.00003 0.00657 0.00654 1.90725 A1 2.06706 0.00003 0.00000 0.00012 0.00012 2.06718 A2 2.10097 -0.00005 0.00000 -0.00035 -0.00036 2.10062 A3 2.11515 0.00002 0.00000 0.00023 0.00024 2.11539 A4 2.15799 0.00001 0.00001 0.00015 0.00016 2.15815 A5 2.10241 -0.00007 -0.00001 -0.00056 -0.00056 2.10185 A6 2.02276 0.00006 0.00000 0.00042 0.00042 2.02318 A7 2.04504 0.00000 0.00000 0.00001 0.00001 2.04505 A8 2.16590 -0.00011 -0.00001 -0.00069 -0.00070 2.16520 A9 2.00647 0.00050 0.00003 0.00404 0.00407 2.01054 A10 2.11042 -0.00039 -0.00003 -0.00336 -0.00338 2.10704 A11 2.05301 0.00014 0.00002 0.00092 0.00093 2.05394 A12 2.17319 -0.00066 -0.00006 -0.00415 -0.00422 2.16897 A13 2.05685 0.00052 0.00004 0.00313 0.00317 2.06001 A14 2.07713 -0.00007 -0.00001 -0.00063 -0.00065 2.07648 A15 2.13542 -0.00013 0.00000 -0.00096 -0.00096 2.13447 A16 2.07063 0.00020 0.00001 0.00159 0.00160 2.07224 A17 2.03528 -0.00039 -0.00005 -0.00274 -0.00281 2.03247 A18 2.12051 0.00027 0.00004 0.00184 0.00187 2.12237 A19 2.12728 0.00012 0.00002 0.00075 0.00076 2.12804 A20 2.00568 0.00135 -0.00005 0.00754 0.00748 2.01316 A21 2.11279 0.00000 -0.00003 -0.00110 -0.00114 2.11165 A22 2.04924 -0.00122 0.00020 -0.00400 -0.00381 2.04544 D1 0.01235 0.00000 0.00003 0.00057 0.00059 0.01294 D2 -3.13692 0.00006 0.00000 0.00309 0.00310 -3.13383 D3 -3.12870 -0.00001 0.00004 0.00076 0.00080 -3.12790 D4 0.00522 0.00005 0.00001 0.00329 0.00330 0.00852 D5 0.00441 0.00006 0.00003 0.00373 0.00376 0.00818 D6 -3.13687 0.00005 0.00005 0.00397 0.00402 -3.13285 D7 -3.13773 0.00006 0.00002 0.00354 0.00356 -3.13418 D8 0.00417 0.00006 0.00004 0.00377 0.00381 0.00798 D9 -0.01168 -0.00002 -0.00005 -0.00217 -0.00221 -0.01389 D10 3.13727 -0.00008 -0.00002 -0.00458 -0.00461 3.13266 D11 -0.00587 -0.00001 0.00000 -0.00059 -0.00058 -0.00646 D12 3.10569 0.00002 -0.00008 -0.00093 -0.00101 3.10468 D13 0.02169 0.00007 0.00005 0.00478 0.00483 0.02652 D14 -3.13785 0.00000 -0.00005 -0.00227 -0.00230 -3.14016 D15 -3.08817 0.00002 0.00014 0.00502 0.00516 -3.08301 D16 0.03547 -0.00004 0.00004 -0.00203 -0.00198 0.03349 D17 -0.02002 -0.00009 -0.00007 -0.00618 -0.00625 -0.02626 D18 3.12128 -0.00009 -0.00008 -0.00640 -0.00649 3.11478 D19 3.13830 -0.00002 0.00003 0.00046 0.00051 3.13881 D20 -0.00359 -0.00001 0.00001 0.00024 0.00026 -0.00333 D21 0.25082 -0.00002 0.00127 0.04335 0.04461 0.29542 D22 -2.87489 0.00035 0.00096 0.05372 0.05468 -2.82021 D23 -2.90876 -0.00009 0.00116 0.03627 0.03743 -2.87133 D24 0.24871 0.00028 0.00086 0.04664 0.04751 0.29622 D25 3.00830 0.00022 0.00012 0.01354 0.01366 3.02196 D26 0.37761 0.00028 -0.00017 0.00959 0.00941 0.38702 D27 -0.14924 -0.00016 0.00042 0.00313 0.00356 -0.14568 D28 -2.77993 -0.00009 0.00013 -0.00082 -0.00069 -2.78062 Item Value Threshold Converged? Maximum Force 0.003038 0.000450 NO RMS Force 0.000518 0.000300 NO Maximum Displacement 0.104908 0.001800 NO RMS Displacement 0.023805 0.001200 NO Predicted change in Energy=-4.353954D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008537 -0.075100 0.003632 2 6 0 0.010043 -0.004005 1.399117 3 7 0 1.123075 0.103259 2.135306 4 6 0 2.288806 0.126454 1.480157 5 6 0 2.407704 0.038404 0.087156 6 6 0 1.228549 -0.048309 -0.661888 7 1 0 1.299884 -0.091793 -1.743972 8 6 0 3.714285 0.062181 -0.653453 9 7 0 4.843489 -0.182638 0.089693 10 1 0 5.700117 -0.269980 -0.440500 11 1 0 4.790913 -0.679897 0.966391 12 8 0 3.768888 0.314504 -1.850221 13 1 0 3.170860 0.250696 2.107302 14 1 0 -0.926628 -0.029668 1.953541 15 1 0 -0.927932 -0.148678 -0.541096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397296 0.000000 3 N 2.412062 1.338776 0.000000 4 C 2.724037 2.283933 1.337418 0.000000 5 C 2.403303 2.733463 2.418553 1.400836 0.000000 6 C 1.389987 2.394673 2.803282 2.396464 1.399640 7 H 2.173011 3.398589 3.888201 3.379439 2.144119 8 C 3.766056 4.235426 3.806999 2.566791 1.502072 9 N 4.836914 5.010859 4.255320 2.924950 2.445795 10 H 5.712207 5.985973 5.265301 3.934860 3.348656 11 H 4.915670 4.847763 3.928452 2.678563 2.639829 12 O 4.210559 4.978812 4.788464 3.649305 2.383796 13 H 3.812068 3.249179 2.053277 1.089389 2.169900 14 H 2.163040 1.088759 2.062035 3.253841 3.821753 15 H 1.085871 2.159896 3.381306 3.809011 3.399437 6 7 8 9 10 6 C 0.000000 7 H 1.085305 0.000000 8 C 2.488205 2.653728 0.000000 9 N 3.694687 3.990954 1.373792 0.000000 10 H 4.482529 4.592694 2.024650 1.011210 0.000000 11 H 3.967447 4.458612 2.081755 1.009272 1.724536 12 O 2.827913 2.504466 1.224296 2.272705 2.461418 13 H 3.395643 4.295365 2.820039 2.656353 3.627608 14 H 3.389041 4.316575 5.323808 6.065606 7.050030 15 H 2.162192 2.532452 4.648362 5.805889 6.629922 11 12 13 14 15 11 H 0.000000 12 O 3.157004 0.000000 13 H 2.189122 4.002961 0.000000 14 H 5.838454 6.052680 4.109946 0.000000 15 H 5.938005 4.897803 4.896285 2.497474 0.000000 Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 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 1.927393 1.127593 0.126048 2 6 0 2.521737 -0.132055 0.014348 3 7 0 1.829311 -1.269417 -0.124480 4 6 0 0.495353 -1.174417 -0.139258 5 6 0 -0.206730 0.031059 -0.011785 6 6 0 0.539910 1.208895 0.107482 7 1 0 0.013439 2.155041 0.181793 8 6 0 -1.704546 0.143166 -0.025946 9 7 0 -2.407158 -1.018033 0.186795 10 1 0 -3.407798 -0.907310 0.281693 11 1 0 -1.983118 -1.802921 0.658782 12 8 0 -2.266099 1.209042 -0.243811 13 1 0 -0.034867 -2.114087 -0.289769 14 1 0 3.605570 -0.233913 0.032429 15 1 0 2.541803 2.017547 0.224017 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8819086 1.2282638 0.9431490 Standard basis: 6-31G(d) (6D, 7F) There are 147 symmetry adapted cartesian basis functions of A symmetry. There are 147 symmetry adapted basis functions of A symmetry. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1964067060 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 147 RedAO= T EigKep= 7.66D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/137023/Gau-24726.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000287 -0.000132 0.000006 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877951. 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) = -416.986812481 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0094 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 -0.000031780 0.000060819 -0.000032765 2 6 0.000103490 -0.000126536 0.000071417 3 7 -0.000083771 0.000097023 -0.000092762 4 6 0.000036938 0.000018539 0.000316723 5 6 -0.000213858 -0.000200169 -0.000264174 6 6 0.000222432 -0.000066207 0.000048945 7 1 -0.000104745 0.000023591 -0.000034028 8 6 0.000804849 0.000359702 0.000712301 9 7 -0.001348882 0.000651442 -0.000625563 10 1 0.000391276 -0.000399388 0.000456281 11 1 0.000409982 -0.000264674 -0.000071419 12 8 -0.000234398 -0.000128680 -0.000328019 13 1 0.000056684 -0.000080898 -0.000147261 14 1 -0.000007426 0.000032858 -0.000010157 15 1 -0.000000792 0.000022580 0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.001348882 RMS 0.000342710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000710549 RMS 0.000176250 Search for a local minimum. Step number 6 out of a maximum of 75 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 2 4 3 5 6 DE= -4.45D-05 DEPred=-4.35D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 9.68D-02 DXNew= 3.9384D-01 2.9040D-01 Trust test= 1.02D+00 RLast= 9.68D-02 DXMaxT set to 2.90D-01 ITU= 1 0 -1 1 1 0 Eigenvalues --- 0.00356 0.01624 0.02093 0.02107 0.02153 Eigenvalues --- 0.02180 0.02189 0.02212 0.02292 0.02425 Eigenvalues --- 0.02839 0.04888 0.14970 0.15606 0.16000 Eigenvalues --- 0.16000 0.16005 0.16051 0.21999 0.23163 Eigenvalues --- 0.23206 0.23925 0.25082 0.25308 0.31787 Eigenvalues --- 0.34796 0.34963 0.35293 0.35389 0.42016 Eigenvalues --- 0.43173 0.44036 0.45183 0.45936 0.46609 Eigenvalues --- 0.51751 0.55526 0.56855 0.92744 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.75051506D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03892 -0.03892 Iteration 1 RMS(Cart)= 0.00298120 RMS(Int)= 0.00000684 Iteration 2 RMS(Cart)= 0.00000858 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64051 0.00005 0.00001 0.00009 0.00010 2.64061 R2 2.62669 0.00002 0.00001 0.00004 0.00005 2.62675 R3 2.05200 0.00000 0.00000 0.00000 0.00000 2.05200 R4 2.52992 -0.00007 0.00000 -0.00012 -0.00012 2.52980 R5 2.05746 0.00000 0.00000 0.00000 0.00000 2.05746 R6 2.52735 -0.00004 0.00002 -0.00007 -0.00005 2.52731 R7 2.64720 0.00008 0.00000 0.00016 0.00016 2.64735 R8 2.05865 -0.00005 -0.00001 -0.00010 -0.00011 2.05854 R9 2.64494 -0.00010 -0.00001 -0.00021 -0.00021 2.64472 R10 2.83850 -0.00005 -0.00004 -0.00018 -0.00021 2.83829 R11 2.05093 0.00003 0.00001 0.00006 0.00008 2.05100 R12 2.59609 -0.00058 -0.00008 -0.00115 -0.00123 2.59486 R13 2.31358 0.00028 -0.00001 0.00032 0.00032 2.31390 R14 1.91091 0.00013 0.00006 0.00041 0.00047 1.91138 R15 1.90725 0.00004 0.00025 0.00067 0.00093 1.90817 A1 2.06718 0.00002 0.00000 0.00008 0.00009 2.06727 A2 2.10062 -0.00001 -0.00001 -0.00004 -0.00006 2.10056 A3 2.11539 -0.00001 0.00001 -0.00004 -0.00003 2.11536 A4 2.15815 0.00004 0.00001 0.00015 0.00016 2.15831 A5 2.10185 -0.00003 -0.00002 -0.00012 -0.00015 2.10170 A6 2.02318 -0.00001 0.00002 -0.00004 -0.00002 2.02316 A7 2.04505 -0.00003 0.00000 -0.00015 -0.00015 2.04489 A8 2.16520 -0.00002 -0.00003 -0.00009 -0.00011 2.16508 A9 2.01054 0.00017 0.00016 0.00101 0.00117 2.01171 A10 2.10704 -0.00015 -0.00013 -0.00090 -0.00103 2.10601 A11 2.05394 0.00008 0.00004 0.00034 0.00037 2.05431 A12 2.16897 -0.00030 -0.00016 -0.00123 -0.00139 2.16758 A13 2.06001 0.00023 0.00012 0.00088 0.00100 2.06102 A14 2.07648 -0.00008 -0.00003 -0.00032 -0.00035 2.07613 A15 2.13447 -0.00007 -0.00004 -0.00049 -0.00053 2.13394 A16 2.07224 0.00015 0.00006 0.00081 0.00088 2.07311 A17 2.03247 -0.00033 -0.00011 -0.00141 -0.00152 2.03095 A18 2.12237 -0.00010 0.00007 -0.00034 -0.00027 2.12210 A19 2.12804 0.00043 0.00003 0.00181 0.00184 2.12988 A20 2.01316 0.00061 0.00029 0.00302 0.00331 2.01647 A21 2.11165 0.00010 -0.00004 0.00004 -0.00001 2.11165 A22 2.04544 -0.00071 -0.00015 -0.00531 -0.00546 2.03998 D1 0.01294 0.00003 0.00002 0.00106 0.00108 0.01402 D2 -3.13383 -0.00002 0.00012 -0.00117 -0.00105 -3.13488 D3 -3.12790 0.00003 0.00003 0.00129 0.00132 -3.12658 D4 0.00852 -0.00002 0.00013 -0.00094 -0.00082 0.00770 D5 0.00818 -0.00002 0.00015 -0.00102 -0.00088 0.00730 D6 -3.13285 0.00002 0.00016 0.00053 0.00069 -3.13216 D7 -3.13418 -0.00003 0.00014 -0.00125 -0.00111 -3.13529 D8 0.00798 0.00001 0.00015 0.00030 0.00045 0.00843 D9 -0.01389 -0.00003 -0.00009 -0.00096 -0.00105 -0.01494 D10 3.13266 0.00002 -0.00018 0.00117 0.00100 3.13366 D11 -0.00646 0.00003 -0.00002 0.00090 0.00088 -0.00558 D12 3.10468 0.00003 -0.00004 0.00194 0.00190 3.10658 D13 0.02652 -0.00002 0.00019 -0.00092 -0.00073 0.02579 D14 -3.14016 -0.00004 -0.00009 -0.00146 -0.00155 3.14148 D15 -3.08301 -0.00004 0.00020 -0.00204 -0.00184 -3.08485 D16 0.03349 -0.00005 -0.00008 -0.00258 -0.00266 0.03084 D17 -0.02626 0.00002 -0.00024 0.00095 0.00071 -0.02556 D18 3.11478 -0.00002 -0.00025 -0.00054 -0.00080 3.11398 D19 3.13881 0.00004 0.00002 0.00149 0.00151 3.14032 D20 -0.00333 0.00000 0.00001 0.00000 0.00001 -0.00332 D21 0.29542 0.00007 0.00174 -0.00449 -0.00276 0.29267 D22 -2.82021 -0.00011 0.00213 -0.00720 -0.00507 -2.82528 D23 -2.87133 0.00005 0.00146 -0.00505 -0.00359 -2.87492 D24 0.29622 -0.00013 0.00185 -0.00776 -0.00591 0.29031 D25 3.02196 -0.00019 0.00053 -0.00510 -0.00457 3.01740 D26 0.38702 0.00002 0.00037 0.00107 0.00144 0.38845 D27 -0.14568 -0.00001 0.00014 -0.00241 -0.00227 -0.14795 D28 -2.78062 0.00019 -0.00003 0.00376 0.00373 -2.77689 Item Value Threshold Converged? Maximum Force 0.000711 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.010531 0.001800 NO RMS Displacement 0.002985 0.001200 NO Predicted change in Energy=-6.348052D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008476 -0.074640 0.003786 2 6 0 0.011143 -0.004661 1.399379 3 7 0 1.124610 0.102090 2.134866 4 6 0 2.289841 0.124650 1.478860 5 6 0 2.407447 0.037445 0.085612 6 6 0 1.227962 -0.048551 -0.662783 7 1 0 1.297718 -0.090645 -1.745066 8 6 0 3.714222 0.062595 -0.654380 9 7 0 4.841868 -0.178709 0.091074 10 1 0 5.700939 -0.270176 -0.434927 11 1 0 4.788589 -0.675719 0.968435 12 8 0 3.768307 0.310640 -1.852238 13 1 0 3.173255 0.246580 2.104446 14 1 0 -0.925257 -0.028851 1.954328 15 1 0 -0.928532 -0.146617 -0.540225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397349 0.000000 3 N 2.412155 1.338711 0.000000 4 C 2.724002 2.283748 1.337392 0.000000 5 C 2.402982 2.733136 2.418532 1.400920 0.000000 6 C 1.390015 2.394804 2.803608 2.396710 1.399527 7 H 2.172759 3.398558 3.888571 3.379994 2.144595 8 C 3.766240 4.235002 3.806251 2.565818 1.501959 9 N 4.835300 5.007780 4.251347 2.920756 2.444004 10 H 5.712691 5.984059 5.261674 3.931165 3.348534 11 H 4.913383 4.843555 3.923047 2.672988 2.637767 12 O 4.210653 4.978826 4.788489 3.649200 2.383660 13 H 3.812057 3.249491 2.053960 1.089332 2.169306 14 H 2.163000 1.088760 2.061963 3.253688 3.821441 15 H 1.085869 2.159908 3.381325 3.808965 3.399163 6 7 8 9 10 6 C 0.000000 7 H 1.085345 0.000000 8 C 2.488757 2.655667 0.000000 9 N 3.693989 3.992514 1.373141 0.000000 10 H 4.484257 4.597505 2.026313 1.011457 0.000000 11 H 3.966393 4.459998 2.081562 1.009762 1.722287 12 O 2.827927 2.505260 1.224465 2.273423 2.466005 13 H 3.395412 4.295358 2.817377 2.649303 3.620033 14 H 3.389102 4.316359 5.323390 6.062500 7.047925 15 H 2.162199 2.531988 4.648867 5.804919 6.631458 11 12 13 14 15 11 H 0.000000 12 O 3.157542 0.000000 13 H 2.179555 4.001691 0.000000 14 H 5.834249 6.052664 4.110498 0.000000 15 H 5.936453 4.898036 4.896279 2.497334 0.000000 Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 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 1.927587 1.127411 0.124468 2 6 0 2.521092 -0.132823 0.014261 3 7 0 1.828113 -1.269902 -0.123501 4 6 0 0.494227 -1.174124 -0.137449 5 6 0 -0.206945 0.032103 -0.011155 6 6 0 0.540120 1.209664 0.106817 7 1 0 0.014866 2.156661 0.179479 8 6 0 -1.704696 0.143395 -0.026523 9 7 0 -2.404735 -1.019136 0.183200 10 1 0 -3.405776 -0.913472 0.282188 11 1 0 -1.979596 -1.804076 0.655159 12 8 0 -2.266410 1.210188 -0.240397 13 1 0 -0.037769 -2.113167 -0.285177 14 1 0 3.604915 -0.235069 0.030727 15 1 0 2.542675 2.017119 0.220390 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8803924 1.2292552 0.9433955 Standard basis: 6-31G(d) (6D, 7F) There are 147 symmetry adapted cartesian basis functions of A symmetry. There are 147 symmetry adapted basis functions of A symmetry. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.2353795856 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 147 RedAO= T EigKep= 7.66D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/137023/Gau-24726.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000079 -0.000045 0.000015 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=60877951. 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) = -416.986819533 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0094 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 -0.000018743 -0.000022569 0.000024187 2 6 0.000002246 0.000093703 -0.000005079 3 7 0.000057626 -0.000038593 -0.000008809 4 6 -0.000104366 -0.000052319 0.000107817 5 6 -0.000158630 -0.000036812 -0.000104608 6 6 0.000107673 0.000065583 0.000026950 7 1 -0.000017384 -0.000006716 0.000006652 8 6 0.000196697 0.000025992 0.000117206 9 7 -0.000160133 0.000127791 0.000023496 10 1 0.000041757 -0.000140862 0.000179642 11 1 0.000143564 0.000025972 -0.000378487 12 8 -0.000022194 -0.000047466 0.000006282 13 1 -0.000061117 0.000036809 0.000003564 14 1 -0.000005764 -0.000017075 -0.000004277 15 1 -0.000001233 -0.000013440 0.000005462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378487 RMS 0.000096302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000351326 RMS 0.000079504 Search for a local minimum. Step number 7 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 7 DE= -7.05D-06 DEPred=-6.35D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-02 DXNew= 4.8838D-01 4.3460D-02 Trust test= 1.11D+00 RLast= 1.45D-02 DXMaxT set to 2.90D-01 ITU= 1 1 0 -1 1 1 0 Eigenvalues --- 0.00343 0.01617 0.02085 0.02093 0.02173 Eigenvalues --- 0.02178 0.02188 0.02222 0.02348 0.02451 Eigenvalues --- 0.02562 0.04744 0.12075 0.15656 0.16000 Eigenvalues --- 0.16000 0.16014 0.16149 0.21997 0.23207 Eigenvalues --- 0.23523 0.24756 0.24970 0.27963 0.32775 Eigenvalues --- 0.34793 0.34963 0.35293 0.35394 0.42037 Eigenvalues --- 0.43277 0.43989 0.45647 0.46402 0.47905 Eigenvalues --- 0.51414 0.55561 0.56930 0.92893 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-9.10474664D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09874 -0.06665 -0.03209 Iteration 1 RMS(Cart)= 0.00219509 RMS(Int)= 0.00000396 Iteration 2 RMS(Cart)= 0.00000433 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64061 -0.00002 0.00002 -0.00004 -0.00002 2.64059 R2 2.62675 0.00004 0.00001 0.00008 0.00010 2.62684 R3 2.05200 0.00000 0.00000 0.00000 0.00000 2.05199 R4 2.52980 -0.00002 -0.00001 -0.00006 -0.00008 2.52972 R5 2.05746 0.00000 0.00000 0.00001 0.00001 2.05747 R6 2.52731 -0.00006 0.00001 -0.00012 -0.00011 2.52720 R7 2.64735 0.00013 0.00002 0.00030 0.00032 2.64767 R8 2.05854 -0.00004 -0.00002 -0.00013 -0.00014 2.05840 R9 2.64472 -0.00007 -0.00003 -0.00018 -0.00021 2.64451 R10 2.83829 0.00020 -0.00005 0.00061 0.00056 2.83885 R11 2.05100 -0.00001 0.00002 -0.00002 0.00000 2.05100 R12 2.59486 -0.00008 -0.00019 -0.00023 -0.00042 2.59444 R13 2.31390 -0.00002 0.00003 0.00001 0.00004 2.31394 R14 1.91138 -0.00005 0.00010 -0.00005 0.00004 1.91142 R15 1.90817 -0.00035 0.00030 -0.00080 -0.00050 1.90768 A1 2.06727 0.00002 0.00001 0.00008 0.00010 2.06736 A2 2.10056 -0.00001 -0.00002 -0.00008 -0.00010 2.10046 A3 2.11536 0.00000 0.00000 0.00000 0.00000 2.11536 A4 2.15831 -0.00001 0.00002 -0.00003 -0.00001 2.15829 A5 2.10170 0.00000 -0.00003 -0.00002 -0.00006 2.10164 A6 2.02316 0.00001 0.00001 0.00006 0.00008 2.02323 A7 2.04489 0.00000 -0.00001 -0.00007 -0.00008 2.04481 A8 2.16508 0.00004 -0.00003 0.00019 0.00016 2.16524 A9 2.01171 -0.00006 0.00025 -0.00026 -0.00001 2.01170 A10 2.10601 0.00002 -0.00021 0.00003 -0.00018 2.10583 A11 2.05431 -0.00007 0.00007 -0.00021 -0.00015 2.05417 A12 2.16758 0.00013 -0.00027 0.00032 0.00004 2.16762 A13 2.06102 -0.00006 0.00020 -0.00011 0.00009 2.06110 A14 2.07613 0.00002 -0.00006 0.00005 -0.00001 2.07613 A15 2.13394 -0.00003 -0.00008 -0.00022 -0.00030 2.13364 A16 2.07311 0.00001 0.00014 0.00017 0.00031 2.07342 A17 2.03095 0.00021 -0.00024 0.00058 0.00034 2.03128 A18 2.12210 -0.00012 0.00003 -0.00052 -0.00049 2.12162 A19 2.12988 -0.00008 0.00021 -0.00006 0.00015 2.13003 A20 2.01647 0.00018 0.00057 0.00078 0.00135 2.01781 A21 2.11165 0.00001 -0.00004 -0.00052 -0.00056 2.11109 A22 2.03998 -0.00022 -0.00066 -0.00247 -0.00313 2.03685 D1 0.01402 -0.00002 0.00013 -0.00101 -0.00089 0.01313 D2 -3.13488 0.00001 0.00000 0.00005 0.00005 -3.13484 D3 -3.12658 -0.00002 0.00016 -0.00094 -0.00079 -3.12737 D4 0.00770 0.00001 0.00003 0.00012 0.00015 0.00785 D5 0.00730 0.00002 0.00003 0.00078 0.00082 0.00812 D6 -3.13216 0.00000 0.00020 0.00011 0.00030 -3.13186 D7 -3.13529 0.00002 0.00000 0.00071 0.00072 -3.13458 D8 0.00843 0.00000 0.00017 0.00004 0.00020 0.00863 D9 -0.01494 0.00002 -0.00017 0.00059 0.00042 -0.01453 D10 3.13366 -0.00001 -0.00005 -0.00043 -0.00048 3.13318 D11 -0.00558 0.00000 0.00007 0.00005 0.00012 -0.00546 D12 3.10658 -0.00003 0.00016 -0.00124 -0.00109 3.10549 D13 0.02579 0.00000 0.00008 -0.00023 -0.00015 0.02564 D14 3.14148 -0.00001 -0.00023 -0.00065 -0.00088 3.14060 D15 -3.08485 0.00003 -0.00002 0.00113 0.00112 -3.08374 D16 0.03084 0.00002 -0.00033 0.00071 0.00038 0.03122 D17 -0.02556 0.00000 -0.00013 -0.00020 -0.00033 -0.02589 D18 3.11398 0.00001 -0.00029 0.00045 0.00016 3.11415 D19 3.14032 0.00000 0.00017 0.00019 0.00036 3.14068 D20 -0.00332 0.00002 0.00001 0.00084 0.00085 -0.00247 D21 0.29267 0.00004 0.00116 0.00211 0.00327 0.29594 D22 -2.82528 0.00000 0.00125 0.00210 0.00335 -2.82193 D23 -2.87492 0.00004 0.00085 0.00168 0.00253 -2.87239 D24 0.29031 -0.00001 0.00094 0.00167 0.00261 0.29292 D25 3.01740 -0.00007 -0.00001 -0.00185 -0.00186 3.01554 D26 0.38845 0.00007 0.00044 0.00339 0.00383 0.39228 D27 -0.14795 -0.00003 -0.00011 -0.00184 -0.00195 -0.14990 D28 -2.77689 0.00012 0.00035 0.00339 0.00374 -2.77316 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.009942 0.001800 NO RMS Displacement 0.002195 0.001200 NO Predicted change in Energy=-1.429279D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008632 -0.075599 0.003898 2 6 0 0.010872 -0.004167 1.399407 3 7 0 1.124083 0.103456 2.135080 4 6 0 2.289370 0.125929 1.479286 5 6 0 2.407471 0.037922 0.085961 6 6 0 1.228244 -0.049008 -0.662526 7 1 0 1.297878 -0.091900 -1.744785 8 6 0 3.714643 0.064084 -0.653892 9 7 0 4.842127 -0.179274 0.090734 10 1 0 5.701521 -0.271804 -0.434596 11 1 0 4.788686 -0.680980 0.965104 12 8 0 3.768470 0.314859 -1.851214 13 1 0 3.172491 0.249638 2.104803 14 1 0 -0.925679 -0.028752 1.954095 15 1 0 -0.928220 -0.148971 -0.540191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397338 0.000000 3 N 2.412101 1.338670 0.000000 4 C 2.723811 2.283606 1.337335 0.000000 5 C 2.402925 2.733240 2.418733 1.401089 0.000000 6 C 1.390065 2.394906 2.803694 2.396654 1.399416 7 H 2.172628 3.398532 3.888666 3.380109 2.144686 8 C 3.766526 4.235400 3.806694 2.566258 1.502254 9 N 4.835386 5.008424 4.252427 2.921951 2.444329 10 H 5.713121 5.984871 5.262793 3.932418 3.349280 11 H 4.913178 4.845018 3.926003 2.676204 2.638162 12 O 4.210734 4.978741 4.788321 3.649064 2.383623 13 H 3.811770 3.249282 2.053841 1.089256 2.169287 14 H 2.162961 1.088766 2.061979 3.253599 3.821552 15 H 1.085867 2.159839 3.381234 3.808772 3.399092 6 7 8 9 10 6 C 0.000000 7 H 1.085344 0.000000 8 C 2.488985 2.656150 0.000000 9 N 3.693849 3.992300 1.372920 0.000000 10 H 4.484618 4.597938 2.026967 1.011480 0.000000 11 H 3.965516 4.458279 2.080826 1.009498 1.720422 12 O 2.828096 2.506114 1.224486 2.273339 2.467320 13 H 3.395202 4.295364 2.817580 2.651060 3.621662 14 H 3.389174 4.316237 5.323796 6.063197 7.048737 15 H 2.162243 2.531761 4.649139 5.804816 6.631719 11 12 13 14 15 11 H 0.000000 12 O 3.156609 0.000000 13 H 2.185646 4.001189 0.000000 14 H 5.835878 6.052560 4.110379 0.000000 15 H 5.935652 4.898246 4.895990 2.497183 0.000000 Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 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 1.927510 1.127261 0.125826 2 6 0 2.521250 -0.132696 0.013863 3 7 0 1.828470 -1.269743 -0.124754 4 6 0 0.494629 -1.174096 -0.138285 5 6 0 -0.206911 0.031994 -0.010863 6 6 0 0.539990 1.209437 0.108016 7 1 0 0.014939 2.156464 0.181727 8 6 0 -1.704964 0.143120 -0.026871 9 7 0 -2.405224 -1.018636 0.184948 10 1 0 -3.406235 -0.913697 0.285233 11 1 0 -1.981131 -1.801034 0.661483 12 8 0 -2.266211 1.209686 -0.243213 13 1 0 -0.037238 -2.112844 -0.287781 14 1 0 3.605098 -0.234725 0.030456 15 1 0 2.542511 2.016878 0.223109 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8806105 1.2288829 0.9433948 Standard basis: 6-31G(d) (6D, 7F) There are 147 symmetry adapted cartesian basis functions of A symmetry. There are 147 symmetry adapted basis functions of A symmetry. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.2219196664 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 147 RedAO= T EigKep= 7.66D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/137023/Gau-24726.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000041 0.000014 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=60877951. 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) = -416.986820928 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0094 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 -0.000016076 0.000015317 0.000026604 2 6 -0.000041667 -0.000029692 -0.000035203 3 7 0.000046486 -0.000005230 -0.000001357 4 6 -0.000003032 0.000026122 -0.000012156 5 6 0.000000618 -0.000000106 0.000028632 6 6 0.000019223 -0.000005320 -0.000012068 7 1 0.000003235 0.000006015 0.000004702 8 6 -0.000084414 0.000062278 -0.000142915 9 7 0.000180195 0.000034863 0.000186833 10 1 -0.000064119 -0.000011705 -0.000040577 11 1 -0.000041381 -0.000037810 -0.000049594 12 8 -0.000008688 -0.000046714 0.000039425 13 1 0.000012430 -0.000023351 0.000014605 14 1 -0.000003440 0.000006370 -0.000003108 15 1 0.000000632 0.000008964 -0.000003823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186833 RMS 0.000052898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115361 RMS 0.000025805 Search for a local minimum. Step number 8 out of a maximum of 75 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 2 4 3 5 6 7 8 DE= -1.40D-06 DEPred=-1.43D-06 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 9.60D-03 DXNew= 4.8838D-01 2.8788D-02 Trust test= 9.76D-01 RLast= 9.60D-03 DXMaxT set to 2.90D-01 ITU= 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00353 0.01624 0.01812 0.02095 0.02148 Eigenvalues --- 0.02178 0.02183 0.02208 0.02248 0.02395 Eigenvalues --- 0.02496 0.04582 0.14965 0.15875 0.16000 Eigenvalues --- 0.16009 0.16039 0.16136 0.22006 0.23273 Eigenvalues --- 0.23543 0.24735 0.25028 0.28457 0.33217 Eigenvalues --- 0.34893 0.34963 0.35293 0.35394 0.42088 Eigenvalues --- 0.43358 0.44024 0.45448 0.46293 0.46793 Eigenvalues --- 0.52840 0.55761 0.56929 0.93098 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.10411036D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02521 0.01298 -0.06716 0.02897 Iteration 1 RMS(Cart)= 0.00045526 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64059 -0.00002 0.00000 -0.00005 -0.00005 2.64053 R2 2.62684 0.00001 0.00000 0.00005 0.00004 2.62689 R3 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 R4 2.52972 0.00005 -0.00001 0.00008 0.00007 2.52979 R5 2.05747 0.00000 0.00000 0.00001 0.00000 2.05747 R6 2.52720 -0.00001 -0.00002 -0.00001 -0.00003 2.52717 R7 2.64767 -0.00002 0.00001 -0.00001 0.00000 2.64767 R8 2.05840 0.00002 0.00000 0.00003 0.00003 2.05843 R9 2.64451 0.00000 -0.00001 -0.00003 -0.00003 2.64448 R10 2.83885 -0.00001 0.00003 0.00000 0.00004 2.83889 R11 2.05100 0.00000 -0.00001 -0.00001 -0.00002 2.05099 R12 2.59444 0.00012 0.00000 0.00014 0.00014 2.59459 R13 2.31394 -0.00005 0.00002 -0.00006 -0.00004 2.31390 R14 1.91142 -0.00003 -0.00003 -0.00002 -0.00005 1.91137 R15 1.90768 -0.00002 -0.00017 0.00012 -0.00005 1.90763 A1 2.06736 -0.00001 0.00000 -0.00001 -0.00001 2.06735 A2 2.10046 0.00001 0.00001 0.00001 0.00002 2.10048 A3 2.11536 0.00000 -0.00001 0.00000 -0.00001 2.11536 A4 2.15829 -0.00001 0.00000 -0.00004 -0.00004 2.15825 A5 2.10164 0.00000 0.00001 -0.00001 -0.00001 2.10164 A6 2.02323 0.00001 -0.00001 0.00005 0.00004 2.02328 A7 2.04481 0.00001 -0.00001 0.00007 0.00006 2.04487 A8 2.16524 -0.00002 0.00002 -0.00007 -0.00005 2.16520 A9 2.01170 0.00000 -0.00007 0.00008 0.00001 2.01171 A10 2.10583 0.00001 0.00005 0.00000 0.00006 2.10589 A11 2.05417 0.00001 -0.00002 0.00003 0.00001 2.05418 A12 2.16762 0.00001 0.00007 0.00000 0.00008 2.16770 A13 2.06110 -0.00002 -0.00005 -0.00003 -0.00008 2.06102 A14 2.07613 0.00001 0.00001 0.00002 0.00003 2.07615 A15 2.13364 0.00000 0.00000 -0.00003 -0.00003 2.13361 A16 2.07342 -0.00001 -0.00001 0.00001 0.00000 2.07342 A17 2.03128 -0.00002 0.00003 -0.00007 -0.00004 2.03125 A18 2.12162 0.00001 -0.00008 0.00004 -0.00004 2.12158 A19 2.13003 0.00002 0.00005 0.00003 0.00008 2.13011 A20 2.01781 -0.00007 -0.00006 -0.00051 -0.00057 2.01725 A21 2.11109 -0.00004 0.00002 -0.00061 -0.00060 2.11049 A22 2.03685 0.00006 -0.00018 -0.00030 -0.00048 2.03637 D1 0.01313 0.00001 0.00000 0.00013 0.00014 0.01327 D2 -3.13484 0.00000 -0.00013 0.00008 -0.00005 -3.13489 D3 -3.12737 0.00000 0.00001 -0.00002 -0.00001 -3.12738 D4 0.00785 0.00000 -0.00012 -0.00007 -0.00020 0.00765 D5 0.00812 -0.00001 -0.00012 -0.00009 -0.00021 0.00790 D6 -3.13186 -0.00001 -0.00008 -0.00016 -0.00025 -3.13211 D7 -3.13458 0.00000 -0.00013 0.00006 -0.00007 -3.13464 D8 0.00863 0.00000 -0.00009 -0.00001 -0.00010 0.00853 D9 -0.01453 0.00000 0.00003 0.00005 0.00008 -0.01445 D10 3.13318 0.00001 0.00016 0.00010 0.00026 3.13344 D11 -0.00546 0.00000 0.00005 -0.00028 -0.00022 -0.00569 D12 3.10549 0.00001 0.00007 0.00044 0.00051 3.10600 D13 0.02564 0.00000 -0.00017 0.00032 0.00014 0.02579 D14 3.14060 0.00001 -0.00001 0.00049 0.00048 3.14108 D15 -3.08374 -0.00001 -0.00019 -0.00044 -0.00063 -3.08436 D16 0.03122 -0.00001 -0.00003 -0.00026 -0.00029 0.03093 D17 -0.02589 0.00000 0.00020 -0.00012 0.00008 -0.02581 D18 3.11415 0.00000 0.00016 -0.00005 0.00011 3.11426 D19 3.14068 0.00000 0.00005 -0.00028 -0.00023 3.14045 D20 -0.00247 -0.00001 0.00001 -0.00022 -0.00020 -0.00267 D21 0.29594 0.00001 -0.00132 0.00032 -0.00099 0.29494 D22 -2.82193 -0.00002 -0.00169 0.00024 -0.00145 -2.82338 D23 -2.87239 0.00001 -0.00116 0.00050 -0.00066 -2.87305 D24 0.29292 -0.00002 -0.00154 0.00042 -0.00111 0.29181 D25 3.01554 -0.00005 -0.00062 -0.00094 -0.00156 3.01398 D26 0.39228 0.00004 -0.00012 0.00203 0.00190 0.39419 D27 -0.14990 -0.00002 -0.00024 -0.00087 -0.00110 -0.15101 D28 -2.77316 0.00006 0.00026 0.00210 0.00236 -2.77080 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.002215 0.001800 NO RMS Displacement 0.000455 0.001200 YES Predicted change in Energy=-2.218573D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008673 -0.075480 0.003884 2 6 0 0.010846 -0.004356 1.399381 3 7 0 1.124075 0.103246 2.135102 4 6 0 2.289379 0.126105 1.479385 5 6 0 2.407521 0.038255 0.086053 6 6 0 1.228345 -0.048756 -0.662473 7 1 0 1.298022 -0.091636 -1.744720 8 6 0 3.714692 0.064243 -0.653851 9 7 0 4.842291 -0.178260 0.091019 10 1 0 5.701187 -0.272250 -0.434816 11 1 0 4.788603 -0.680796 0.964866 12 8 0 3.768334 0.313687 -1.851438 13 1 0 3.172502 0.249287 2.105034 14 1 0 -0.925740 -0.029002 1.954012 15 1 0 -0.928139 -0.148855 -0.540276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397310 0.000000 3 N 2.412085 1.338709 0.000000 4 C 2.723851 2.283667 1.337318 0.000000 5 C 2.402948 2.733257 2.418689 1.401089 0.000000 6 C 1.390088 2.394894 2.803640 2.396649 1.399399 7 H 2.172625 3.398502 3.888606 3.380097 2.144666 8 C 3.766525 4.235438 3.806714 2.566328 1.502275 9 N 4.835496 5.008484 4.252370 2.921910 2.444383 10 H 5.712784 5.984649 5.262645 3.932338 3.349023 11 H 4.913006 4.844928 3.925931 2.676179 2.637972 12 O 4.210549 4.978724 4.788412 3.649229 2.383599 13 H 3.811839 3.249361 2.053846 1.089273 2.169335 14 H 2.162935 1.088768 2.062044 3.253663 3.821573 15 H 1.085868 2.159824 3.381240 3.808813 3.399106 6 7 8 9 10 6 C 0.000000 7 H 1.085336 0.000000 8 C 2.488928 2.656047 0.000000 9 N 3.693931 3.992403 1.372996 0.000000 10 H 4.484205 4.597427 2.026664 1.011454 0.000000 11 H 3.965242 4.457928 2.080531 1.009472 1.720125 12 O 2.827817 2.505617 1.224465 2.273441 2.466994 13 H 3.395242 4.295406 2.817740 2.650897 3.621752 14 H 3.389169 4.316209 5.323838 6.063267 7.048534 15 H 2.162261 2.531749 4.649106 5.804934 6.631313 11 12 13 14 15 11 H 0.000000 12 O 3.156186 0.000000 13 H 2.185594 4.001604 0.000000 14 H 5.835834 6.052538 4.110454 0.000000 15 H 5.935448 4.897953 4.896063 2.497167 0.000000 Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 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 1.927461 1.127330 0.125515 2 6 0 2.521270 -0.132612 0.014093 3 7 0 1.828505 -1.269743 -0.124296 4 6 0 0.494679 -1.174177 -0.138234 5 6 0 -0.206913 0.031924 -0.011191 6 6 0 0.539915 1.209406 0.107554 7 1 0 0.014820 2.156414 0.181079 8 6 0 -1.704986 0.143074 -0.027045 9 7 0 -2.405240 -1.018895 0.184124 10 1 0 -3.406011 -0.913321 0.285868 11 1 0 -1.981136 -1.800648 0.661650 12 8 0 -2.266184 1.209873 -0.242242 13 1 0 -0.037121 -2.113093 -0.287035 14 1 0 3.605126 -0.234563 0.030768 15 1 0 2.542386 2.017017 0.222641 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8805810 1.2289347 0.9433682 Standard basis: 6-31G(d) (6D, 7F) There are 147 symmetry adapted cartesian basis functions of A symmetry. There are 147 symmetry adapted basis functions of A symmetry. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.2226939023 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 147 RedAO= T EigKep= 7.66D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/137023/Gau-24726.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000001 -0.000007 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=60877951. 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) = -416.986821299 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0094 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 -0.000002977 0.000003821 0.000008516 2 6 -0.000012005 0.000002139 -0.000018679 3 7 0.000013483 0.000002362 0.000005955 4 6 0.000001469 -0.000029844 -0.000004582 5 6 0.000018137 0.000021649 0.000017529 6 6 -0.000007840 0.000001432 -0.000007032 7 1 0.000005778 0.000007820 0.000000238 8 6 -0.000132712 -0.000008560 -0.000128823 9 7 0.000155475 0.000046410 0.000142580 10 1 -0.000018507 -0.000003421 -0.000054211 11 1 -0.000040408 -0.000044406 -0.000001376 12 8 0.000014902 -0.000008513 0.000038352 13 1 0.000000529 0.000003546 0.000003699 14 1 0.000003420 -0.000002394 0.000001890 15 1 0.000001256 0.000007960 -0.000004057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155475 RMS 0.000045405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125767 RMS 0.000021633 Search for a local minimum. Step number 9 out of a maximum of 75 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 2 4 3 5 6 7 8 9 DE= -3.71D-07 DEPred=-2.22D-07 R= 1.67D+00 Trust test= 1.67D+00 RLast= 4.47D-03 DXMaxT set to 2.90D-01 ITU= 0 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00351 0.00796 0.01630 0.02099 0.02165 Eigenvalues --- 0.02178 0.02181 0.02193 0.02302 0.02446 Eigenvalues --- 0.02749 0.04983 0.13688 0.15673 0.15996 Eigenvalues --- 0.16013 0.16057 0.16155 0.22000 0.23384 Eigenvalues --- 0.23536 0.24800 0.25491 0.28848 0.33442 Eigenvalues --- 0.34912 0.34968 0.35293 0.35397 0.42109 Eigenvalues --- 0.43614 0.44017 0.45716 0.46487 0.48138 Eigenvalues --- 0.53954 0.55832 0.57013 0.92689 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.95313163D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.17509 -1.11019 -0.10995 0.05026 -0.00522 Iteration 1 RMS(Cart)= 0.00064882 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000250 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64053 -0.00001 -0.00007 0.00001 -0.00006 2.64047 R2 2.62689 0.00000 0.00006 -0.00001 0.00005 2.62693 R3 2.05199 0.00000 0.00000 0.00000 0.00000 2.05200 R4 2.52979 0.00001 0.00009 0.00000 0.00009 2.52988 R5 2.05747 0.00000 0.00001 -0.00001 -0.00001 2.05747 R6 2.52717 -0.00001 -0.00004 -0.00002 -0.00006 2.52711 R7 2.64767 -0.00001 0.00001 0.00000 0.00002 2.64769 R8 2.05843 0.00000 0.00003 -0.00002 0.00002 2.05844 R9 2.64448 0.00000 -0.00004 0.00000 -0.00004 2.64444 R10 2.83889 -0.00002 0.00009 -0.00009 0.00000 2.83888 R11 2.05099 0.00000 -0.00002 0.00001 -0.00001 2.05098 R12 2.59459 0.00013 0.00019 0.00031 0.00049 2.59508 R13 2.31390 -0.00004 -0.00006 -0.00003 -0.00009 2.31381 R14 1.91137 0.00001 -0.00007 0.00012 0.00005 1.91142 R15 1.90763 0.00002 -0.00010 0.00012 0.00002 1.90765 A1 2.06735 0.00000 -0.00001 -0.00001 -0.00002 2.06733 A2 2.10048 0.00000 0.00001 0.00004 0.00005 2.10053 A3 2.11536 0.00000 0.00000 -0.00003 -0.00003 2.11533 A4 2.15825 0.00000 -0.00005 0.00005 0.00000 2.15825 A5 2.10164 0.00000 -0.00001 0.00004 0.00003 2.10167 A6 2.02328 -0.00001 0.00006 -0.00009 -0.00003 2.02325 A7 2.04487 0.00000 0.00007 -0.00004 0.00003 2.04490 A8 2.16520 0.00000 -0.00004 -0.00001 -0.00005 2.16515 A9 2.01171 0.00000 -0.00002 0.00005 0.00003 2.01174 A10 2.10589 0.00000 0.00008 -0.00008 0.00001 2.10590 A11 2.05418 0.00001 -0.00001 0.00006 0.00005 2.05423 A12 2.16770 0.00000 0.00013 -0.00012 0.00002 2.16771 A13 2.06102 -0.00001 -0.00012 0.00006 -0.00006 2.06096 A14 2.07615 0.00000 0.00004 -0.00004 0.00000 2.07615 A15 2.13361 0.00001 -0.00003 0.00002 -0.00001 2.13360 A16 2.07342 -0.00001 -0.00001 0.00002 0.00001 2.07344 A17 2.03125 -0.00001 0.00003 -0.00015 -0.00012 2.03113 A18 2.12158 0.00002 -0.00005 0.00013 0.00007 2.12165 A19 2.13011 -0.00001 0.00003 0.00001 0.00004 2.13016 A20 2.01725 -0.00006 -0.00069 -0.00058 -0.00127 2.01598 A21 2.11049 -0.00003 -0.00074 -0.00063 -0.00139 2.10910 A22 2.03637 0.00006 -0.00054 -0.00032 -0.00087 2.03550 D1 0.01327 0.00000 0.00006 -0.00010 -0.00004 0.01323 D2 -3.13489 0.00000 0.00000 -0.00002 -0.00001 -3.13490 D3 -3.12738 0.00000 -0.00012 0.00006 -0.00006 -3.12744 D4 0.00765 0.00000 -0.00017 0.00014 -0.00003 0.00762 D5 0.00790 0.00000 -0.00014 0.00004 -0.00010 0.00780 D6 -3.13211 0.00000 -0.00028 0.00027 -0.00001 -3.13212 D7 -3.13464 0.00000 0.00004 -0.00012 -0.00008 -3.13473 D8 0.00853 0.00000 -0.00010 0.00010 0.00000 0.00853 D9 -0.01445 0.00000 0.00016 -0.00017 -0.00001 -0.01446 D10 3.13344 0.00000 0.00021 -0.00025 -0.00004 3.13340 D11 -0.00569 0.00000 -0.00030 0.00052 0.00022 -0.00547 D12 3.10600 -0.00001 0.00044 -0.00068 -0.00024 3.10576 D13 0.02579 0.00000 0.00022 -0.00057 -0.00036 0.02543 D14 3.14108 0.00000 0.00056 -0.00064 -0.00008 3.14100 D15 -3.08436 0.00001 -0.00055 0.00068 0.00013 -3.08424 D16 0.03093 0.00001 -0.00021 0.00062 0.00041 0.03133 D17 -0.02581 0.00000 0.00001 0.00027 0.00028 -0.02553 D18 3.11426 0.00000 0.00015 0.00005 0.00020 3.11446 D19 3.14045 0.00000 -0.00032 0.00033 0.00002 3.14046 D20 -0.00267 0.00000 -0.00018 0.00011 -0.00007 -0.00274 D21 0.29494 -0.00001 -0.00060 -0.00074 -0.00134 0.29360 D22 -2.82338 0.00000 -0.00097 -0.00022 -0.00119 -2.82458 D23 -2.87305 0.00000 -0.00025 -0.00081 -0.00106 -2.87411 D24 0.29181 0.00000 -0.00062 -0.00029 -0.00091 0.29090 D25 3.01398 -0.00002 -0.00168 -0.00071 -0.00238 3.01160 D26 0.39419 0.00004 0.00247 0.00247 0.00493 0.39912 D27 -0.15101 -0.00002 -0.00130 -0.00123 -0.00253 -0.15353 D28 -2.77080 0.00003 0.00284 0.00195 0.00479 -2.76601 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.003189 0.001800 NO RMS Displacement 0.000650 0.001200 YES Predicted change in Energy=-2.863577D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008733 -0.075511 0.003873 2 6 0 0.010826 -0.004371 1.399338 3 7 0 1.124052 0.103256 2.135145 4 6 0 2.289386 0.126105 1.479545 5 6 0 2.407566 0.038473 0.086194 6 6 0 1.228476 -0.048730 -0.662403 7 1 0 1.298224 -0.091632 -1.744640 8 6 0 3.714747 0.064535 -0.653687 9 7 0 4.842591 -0.176573 0.091744 10 1 0 5.700656 -0.272524 -0.435144 11 1 0 4.788278 -0.682070 0.963856 12 8 0 3.768381 0.312936 -1.851441 13 1 0 3.172462 0.249540 2.105224 14 1 0 -0.925770 -0.029045 1.953944 15 1 0 -0.928018 -0.148957 -0.540384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397278 0.000000 3 N 2.412097 1.338756 0.000000 4 C 2.723901 2.283702 1.337287 0.000000 5 C 2.402951 2.733230 2.418637 1.401097 0.000000 6 C 1.390113 2.394873 2.803619 2.396673 1.399377 7 H 2.172636 3.398471 3.888579 3.380116 2.144650 8 C 3.766502 4.235409 3.806676 2.566344 1.502273 9 N 4.835713 5.008534 4.252214 2.921723 2.444509 10 H 5.712227 5.984262 5.262404 3.932137 3.348574 11 H 4.912589 4.844891 3.926221 2.676480 2.637662 12 O 4.210468 4.978702 4.788456 3.649356 2.383606 13 H 3.811891 3.249413 2.053845 1.089281 2.169354 14 H 2.162922 1.088765 2.062064 3.253668 3.821542 15 H 1.085869 2.159827 3.381280 3.808866 3.399096 6 7 8 9 10 6 C 0.000000 7 H 1.085330 0.000000 8 C 2.488865 2.655965 0.000000 9 N 3.694173 3.992751 1.373256 0.000000 10 H 4.483539 4.596620 2.026130 1.011480 0.000000 11 H 3.964597 4.457022 2.079984 1.009484 1.719698 12 O 2.827673 2.505346 1.224416 2.273656 2.466242 13 H 3.395262 4.295418 2.817781 2.650473 3.621848 14 H 3.389165 4.316201 5.323805 6.063296 7.048159 15 H 2.162267 2.531733 4.649051 5.805194 6.630660 11 12 13 14 15 11 H 0.000000 12 O 3.155332 0.000000 13 H 2.186660 4.001792 0.000000 14 H 5.835843 6.052517 4.110475 0.000000 15 H 5.934895 4.897793 4.896118 2.497210 0.000000 Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 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 1.927470 1.127365 0.125250 2 6 0 2.521266 -0.132570 0.014082 3 7 0 1.828474 -1.269776 -0.124004 4 6 0 0.494674 -1.174265 -0.137864 5 6 0 -0.206893 0.031909 -0.011287 6 6 0 0.539896 1.209405 0.107307 7 1 0 0.014795 2.156417 0.180655 8 6 0 -1.704961 0.143107 -0.027137 9 7 0 -2.405247 -1.019344 0.182955 10 1 0 -3.405693 -0.912446 0.286742 11 1 0 -1.981309 -1.799252 0.663661 12 8 0 -2.266179 1.210006 -0.241511 13 1 0 -0.037130 -2.113191 -0.286649 14 1 0 3.605117 -0.234545 0.030734 15 1 0 2.542350 2.017105 0.222185 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8804522 1.2289875 0.9433468 Standard basis: 6-31G(d) (6D, 7F) There are 147 symmetry adapted cartesian basis functions of A symmetry. There are 147 symmetry adapted basis functions of A symmetry. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.2217190171 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 147 RedAO= T EigKep= 7.66D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/137023/Gau-24726.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000000 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=60877951. 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) = -416.986821680 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0094 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 0.000011320 -0.000001279 -0.000016740 2 6 0.000015994 0.000002161 0.000013468 3 7 -0.000031381 -0.000016759 0.000006179 4 6 0.000018118 0.000024926 -0.000005826 5 6 0.000035666 0.000007810 -0.000009103 6 6 -0.000036470 0.000009024 0.000002221 7 1 0.000005963 0.000008150 -0.000003252 8 6 -0.000124491 -0.000045451 -0.000051626 9 7 0.000081457 0.000024661 0.000033439 10 1 0.000018835 0.000007243 -0.000038723 11 1 -0.000022119 -0.000036569 0.000050167 12 8 0.000026668 0.000020018 0.000024788 13 1 -0.000001494 -0.000011723 -0.000006124 14 1 0.000001762 -0.000000303 0.000001543 15 1 0.000000172 0.000008090 -0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124491 RMS 0.000030876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088465 RMS 0.000017777 Search for a local minimum. Step number 10 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 7 8 9 10 DE= -3.82D-07 DEPred=-2.86D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 8.34D-03 DXMaxT set to 2.90D-01 ITU= 0 0 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00348 0.00643 0.01634 0.02108 0.02168 Eigenvalues --- 0.02181 0.02188 0.02198 0.02311 0.02458 Eigenvalues --- 0.02794 0.04823 0.12161 0.15645 0.16000 Eigenvalues --- 0.16020 0.16048 0.16206 0.22002 0.23421 Eigenvalues --- 0.23544 0.24886 0.25622 0.29205 0.34066 Eigenvalues --- 0.34968 0.34978 0.35293 0.35410 0.42171 Eigenvalues --- 0.43309 0.44032 0.45602 0.46191 0.47113 Eigenvalues --- 0.51044 0.55905 0.57510 0.92537 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.75884521D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22834 -0.32637 0.05323 0.01782 0.02698 Iteration 1 RMS(Cart)= 0.00048225 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64047 0.00001 -0.00001 0.00003 0.00002 2.64049 R2 2.62693 -0.00001 0.00000 -0.00002 -0.00002 2.62692 R3 2.05200 0.00000 0.00000 0.00000 0.00000 2.05199 R4 2.52988 -0.00002 0.00002 -0.00003 -0.00002 2.52987 R5 2.05747 0.00000 0.00000 0.00000 0.00000 2.05747 R6 2.52711 0.00002 0.00000 0.00002 0.00002 2.52713 R7 2.64769 0.00000 -0.00001 0.00002 0.00000 2.64769 R8 2.05844 -0.00001 0.00001 -0.00003 -0.00002 2.05842 R9 2.64444 0.00002 0.00001 0.00002 0.00003 2.64447 R10 2.83888 -0.00003 -0.00002 -0.00007 -0.00009 2.83879 R11 2.05098 0.00000 0.00000 0.00001 0.00001 2.05099 R12 2.59508 0.00009 0.00015 0.00015 0.00030 2.59538 R13 2.31381 -0.00002 -0.00003 -0.00002 -0.00004 2.31377 R14 1.91142 0.00004 0.00000 0.00009 0.00009 1.91151 R15 1.90765 0.00006 0.00001 0.00011 0.00012 1.90777 A1 2.06733 0.00000 -0.00001 0.00001 0.00000 2.06733 A2 2.10053 0.00000 0.00002 -0.00002 0.00000 2.10053 A3 2.11533 0.00000 -0.00001 0.00001 0.00000 2.11533 A4 2.15825 0.00001 0.00000 0.00002 0.00002 2.15828 A5 2.10167 0.00000 0.00001 0.00000 0.00001 2.10168 A6 2.02325 -0.00001 -0.00001 -0.00002 -0.00004 2.02321 A7 2.04490 0.00000 0.00001 -0.00003 -0.00002 2.04488 A8 2.16515 0.00000 -0.00001 0.00001 -0.00001 2.16514 A9 2.01174 0.00000 -0.00002 0.00010 0.00007 2.01182 A10 2.10590 -0.00001 0.00003 -0.00009 -0.00006 2.10584 A11 2.05423 0.00000 0.00001 0.00001 0.00001 2.05424 A12 2.16771 -0.00002 0.00003 -0.00015 -0.00012 2.16760 A13 2.06096 0.00002 -0.00004 0.00014 0.00010 2.06107 A14 2.07615 0.00000 0.00001 -0.00003 -0.00002 2.07613 A15 2.13360 0.00001 0.00003 0.00000 0.00003 2.13363 A16 2.07344 0.00000 -0.00003 0.00002 -0.00001 2.07343 A17 2.03113 0.00001 0.00000 -0.00001 -0.00001 2.03112 A18 2.12165 0.00002 0.00005 0.00006 0.00011 2.12177 A19 2.13016 -0.00003 -0.00005 -0.00006 -0.00011 2.13004 A20 2.01598 -0.00002 -0.00038 -0.00006 -0.00045 2.01553 A21 2.10910 -0.00001 -0.00023 -0.00019 -0.00043 2.10867 A22 2.03550 0.00003 0.00014 -0.00019 -0.00006 2.03545 D1 0.01323 0.00000 -0.00001 0.00013 0.00012 0.01334 D2 -3.13490 0.00000 0.00003 0.00001 0.00004 -3.13486 D3 -3.12744 0.00000 -0.00001 0.00011 0.00009 -3.12734 D4 0.00762 0.00000 0.00003 -0.00002 0.00001 0.00764 D5 0.00780 0.00000 -0.00001 0.00002 0.00001 0.00781 D6 -3.13212 0.00000 -0.00001 -0.00006 -0.00007 -3.13219 D7 -3.13473 0.00000 -0.00001 0.00005 0.00003 -3.13470 D8 0.00853 0.00000 -0.00001 -0.00003 -0.00004 0.00849 D9 -0.01446 0.00000 0.00000 0.00001 0.00001 -0.01446 D10 3.13340 0.00000 -0.00004 0.00012 0.00008 3.13348 D11 -0.00547 -0.00001 0.00004 -0.00031 -0.00027 -0.00573 D12 3.10576 0.00000 -0.00011 0.00025 0.00014 3.10590 D13 0.02543 0.00001 -0.00007 0.00045 0.00039 0.02582 D14 3.14100 0.00001 0.00002 0.00029 0.00030 3.14131 D15 -3.08424 0.00000 0.00009 -0.00014 -0.00005 -3.08428 D16 0.03133 0.00000 0.00018 -0.00030 -0.00013 0.03121 D17 -0.02553 0.00000 0.00005 -0.00029 -0.00024 -0.02576 D18 3.11446 0.00000 0.00005 -0.00021 -0.00016 3.11429 D19 3.14046 0.00000 -0.00003 -0.00013 -0.00016 3.14030 D20 -0.00274 0.00000 -0.00003 -0.00005 -0.00008 -0.00283 D21 0.29360 -0.00001 -0.00028 0.00063 0.00035 0.29395 D22 -2.82458 0.00001 -0.00014 0.00098 0.00083 -2.82374 D23 -2.87411 -0.00001 -0.00019 0.00046 0.00027 -2.87384 D24 0.29090 0.00001 -0.00006 0.00081 0.00075 0.29165 D25 3.01160 0.00001 -0.00018 0.00009 -0.00009 3.01151 D26 0.39912 0.00002 0.00073 0.00103 0.00176 0.40088 D27 -0.15353 -0.00001 -0.00032 -0.00026 -0.00057 -0.15411 D28 -2.76601 -0.00001 0.00059 0.00069 0.00128 -2.76473 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002675 0.001800 NO RMS Displacement 0.000482 0.001200 YES Predicted change in Energy=-5.494037D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008733 -0.075684 0.003887 2 6 0 0.010862 -0.004441 1.399356 3 7 0 1.124063 0.103539 2.135134 4 6 0 2.289377 0.126662 1.479487 5 6 0 2.407543 0.038660 0.086157 6 6 0 1.228443 -0.048766 -0.662427 7 1 0 1.298198 -0.091798 -1.744663 8 6 0 3.714751 0.064667 -0.653579 9 7 0 4.842635 -0.176573 0.092044 10 1 0 5.700544 -0.272584 -0.435174 11 1 0 4.787982 -0.683486 0.963387 12 8 0 3.768697 0.313582 -1.851188 13 1 0 3.172489 0.250236 2.105069 14 1 0 -0.925703 -0.029250 1.954008 15 1 0 -0.928023 -0.149334 -0.540333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397289 0.000000 3 N 2.412115 1.338748 0.000000 4 C 2.723909 2.283690 1.337298 0.000000 5 C 2.402943 2.733209 2.418644 1.401098 0.000000 6 C 1.390105 2.394874 2.803648 2.396696 1.399392 7 H 2.172650 3.398489 3.888612 3.380134 2.144661 8 C 3.766501 4.235341 3.806585 2.566223 1.502224 9 N 4.835758 5.008465 4.252112 2.921656 2.444592 10 H 5.712116 5.984137 5.262331 3.932097 3.348509 11 H 4.912361 4.844796 3.926411 2.676887 2.637711 12 O 4.210720 4.978806 4.788421 3.649209 2.383617 13 H 3.811895 3.249427 2.053892 1.089270 2.169311 14 H 2.162937 1.088764 2.062033 3.253647 3.821519 15 H 1.085868 2.159836 3.381290 3.808872 3.399093 6 7 8 9 10 6 C 0.000000 7 H 1.085335 0.000000 8 C 2.488910 2.656064 0.000000 9 N 3.694312 3.992958 1.373416 0.000000 10 H 4.483462 4.596532 2.026034 1.011526 0.000000 11 H 3.964399 4.456706 2.079937 1.009547 1.719762 12 O 2.827957 2.505803 1.224393 2.273707 2.465912 13 H 3.395254 4.295392 2.817555 2.650249 3.621773 14 H 3.389167 4.316227 5.323733 6.063195 7.048018 15 H 2.162260 2.531755 4.649083 5.805268 6.630547 11 12 13 14 15 11 H 0.000000 12 O 3.155142 0.000000 13 H 2.187485 4.001430 0.000000 14 H 5.835713 6.052639 4.110488 0.000000 15 H 5.934577 4.898144 4.896121 2.497230 0.000000 Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 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 1.927557 1.127306 0.125444 2 6 0 2.521246 -0.132681 0.014176 3 7 0 1.828391 -1.269805 -0.124199 4 6 0 0.494593 -1.174161 -0.138268 5 6 0 -0.206877 0.032032 -0.011318 6 6 0 0.539999 1.209475 0.107432 7 1 0 0.014949 2.156511 0.180912 8 6 0 -1.704901 0.143169 -0.027047 9 7 0 -2.405195 -1.019432 0.183237 10 1 0 -3.405631 -0.912113 0.287140 11 1 0 -1.981293 -1.798554 0.665381 12 8 0 -2.266294 1.209845 -0.241940 13 1 0 -0.037345 -2.112984 -0.287139 14 1 0 3.605083 -0.234775 0.030911 15 1 0 2.542513 2.016976 0.222529 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8803824 1.2289522 0.9433594 Standard basis: 6-31G(d) (6D, 7F) There are 147 symmetry adapted cartesian basis functions of A symmetry. There are 147 symmetry adapted basis functions of A symmetry. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.2187885460 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 147 RedAO= T EigKep= 7.66D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/137023/Gau-24726.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000003 0.000008 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=60877951. 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) = -416.986821749 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0094 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 0.000007923 0.000001500 -0.000013764 2 6 0.000009549 0.000009938 0.000012684 3 7 -0.000020414 0.000000492 -0.000001486 4 6 0.000018336 -0.000023137 -0.000001837 5 6 0.000018743 0.000008116 -0.000005501 6 6 -0.000017916 0.000002729 0.000002563 7 1 0.000001706 0.000006814 -0.000001778 8 6 -0.000035761 -0.000003734 -0.000002117 9 7 0.000012634 0.000000917 0.000004729 10 1 0.000001636 -0.000000313 -0.000006365 11 1 -0.000001741 -0.000012791 0.000016054 12 8 0.000007644 0.000007912 0.000001888 13 1 -0.000000355 -0.000001227 -0.000003480 14 1 -0.000001551 -0.000004893 -0.000001624 15 1 -0.000000434 0.000007677 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035761 RMS 0.000010444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019722 RMS 0.000006013 Search for a local minimum. Step number 11 out of a maximum of 75 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 2 4 3 5 6 7 8 9 10 11 DE= -6.85D-08 DEPred=-5.49D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 2.76D-03 DXMaxT set to 2.90D-01 ITU= 0 0 0 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00350 0.00635 0.01638 0.02114 0.02170 Eigenvalues --- 0.02177 0.02187 0.02196 0.02309 0.02466 Eigenvalues --- 0.03096 0.04588 0.12164 0.15672 0.16003 Eigenvalues --- 0.16017 0.16090 0.16181 0.22003 0.23451 Eigenvalues --- 0.23535 0.24731 0.24966 0.29072 0.34002 Eigenvalues --- 0.34968 0.35001 0.35293 0.35406 0.42167 Eigenvalues --- 0.43536 0.43979 0.45679 0.46023 0.46567 Eigenvalues --- 0.48029 0.55968 0.56947 0.92696 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99414 0.13648 -0.36905 0.20914 0.02929 Iteration 1 RMS(Cart)= 0.00007143 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64049 0.00001 0.00001 0.00001 0.00002 2.64051 R2 2.62692 -0.00001 -0.00001 -0.00001 -0.00002 2.62690 R3 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 R4 2.52987 -0.00001 0.00000 -0.00001 -0.00002 2.52985 R5 2.05747 0.00000 0.00000 0.00000 0.00000 2.05747 R6 2.52713 0.00001 0.00000 0.00002 0.00002 2.52715 R7 2.64769 -0.00001 -0.00001 0.00000 -0.00001 2.64768 R8 2.05842 0.00000 0.00000 -0.00001 -0.00001 2.05841 R9 2.64447 0.00001 0.00001 0.00001 0.00002 2.64449 R10 2.83879 -0.00002 -0.00003 -0.00004 -0.00007 2.83873 R11 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R12 2.59538 0.00002 0.00004 0.00002 0.00006 2.59544 R13 2.31377 0.00000 0.00000 0.00000 0.00000 2.31376 R14 1.91151 0.00000 0.00002 -0.00001 0.00001 1.91152 R15 1.90777 0.00002 0.00003 0.00001 0.00004 1.90781 A1 2.06733 0.00000 0.00000 0.00000 0.00000 2.06733 A2 2.10053 0.00000 0.00001 -0.00002 -0.00001 2.10052 A3 2.11533 0.00000 0.00000 0.00001 0.00001 2.11534 A4 2.15828 0.00000 0.00001 0.00000 0.00001 2.15828 A5 2.10168 0.00000 0.00001 -0.00002 -0.00001 2.10167 A6 2.02321 0.00000 -0.00002 0.00002 0.00001 2.02322 A7 2.04488 0.00000 -0.00001 0.00001 0.00000 2.04488 A8 2.16514 0.00000 0.00000 -0.00001 -0.00001 2.16513 A9 2.01182 0.00000 0.00000 0.00002 0.00003 2.01184 A10 2.10584 0.00000 -0.00001 -0.00001 -0.00002 2.10582 A11 2.05424 0.00000 0.00001 0.00000 0.00001 2.05425 A12 2.16760 -0.00001 -0.00002 -0.00004 -0.00005 2.16754 A13 2.06107 0.00001 0.00001 0.00004 0.00005 2.06111 A14 2.07613 0.00000 -0.00001 0.00000 0.00000 2.07613 A15 2.13363 0.00000 0.00001 0.00000 0.00001 2.13364 A16 2.07343 0.00000 -0.00001 0.00000 -0.00001 2.07342 A17 2.03112 0.00000 -0.00002 0.00001 -0.00001 2.03111 A18 2.12177 0.00001 0.00003 0.00001 0.00004 2.12181 A19 2.13004 0.00000 -0.00002 -0.00002 -0.00004 2.13001 A20 2.01553 -0.00001 -0.00007 -0.00001 -0.00007 2.01546 A21 2.10867 0.00000 -0.00002 0.00003 0.00001 2.10869 A22 2.03545 0.00000 0.00009 -0.00005 0.00004 2.03549 D1 0.01334 0.00000 -0.00001 -0.00004 -0.00006 0.01328 D2 -3.13486 0.00000 0.00001 0.00006 0.00007 -3.13479 D3 -3.12734 0.00000 0.00002 -0.00005 -0.00003 -3.12737 D4 0.00764 0.00000 0.00004 0.00006 0.00010 0.00774 D5 0.00781 0.00000 0.00001 0.00001 0.00003 0.00784 D6 -3.13219 0.00000 0.00005 -0.00001 0.00003 -3.13215 D7 -3.13470 0.00000 -0.00002 0.00001 0.00000 -3.13470 D8 0.00849 0.00000 0.00002 -0.00001 0.00001 0.00850 D9 -0.01446 0.00000 -0.00003 0.00004 0.00001 -0.01445 D10 3.13348 0.00000 -0.00005 -0.00007 -0.00012 3.13336 D11 -0.00573 0.00000 0.00008 0.00000 0.00008 -0.00565 D12 3.10590 0.00000 -0.00012 0.00001 -0.00011 3.10579 D13 0.02582 0.00000 -0.00008 -0.00003 -0.00011 0.02571 D14 3.14131 0.00000 -0.00010 -0.00002 -0.00012 3.14119 D15 -3.08428 0.00000 0.00013 -0.00004 0.00009 -3.08419 D16 0.03121 0.00000 0.00011 -0.00003 0.00009 0.03129 D17 -0.02576 0.00000 0.00003 0.00002 0.00005 -0.02571 D18 3.11429 0.00000 -0.00001 0.00005 0.00004 3.11433 D19 3.14030 0.00000 0.00005 0.00001 0.00006 3.14036 D20 -0.00283 0.00000 0.00002 0.00004 0.00005 -0.00278 D21 0.29395 0.00000 -0.00004 -0.00005 -0.00008 0.29387 D22 -2.82374 0.00000 0.00009 -0.00006 0.00002 -2.82372 D23 -2.87384 0.00000 -0.00006 -0.00003 -0.00009 -2.87393 D24 0.29165 0.00000 0.00007 -0.00005 0.00002 0.29167 D25 3.01151 0.00000 0.00012 -0.00002 0.00009 3.01160 D26 0.40088 0.00000 0.00007 0.00005 0.00012 0.40100 D27 -0.15411 0.00000 -0.00001 -0.00001 -0.00001 -0.15412 D28 -2.76473 0.00000 -0.00005 0.00007 0.00001 -2.76472 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000269 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-6.205334D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3973 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3901 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0859 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3387 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3373 -DE/DX = 0.0 ! ! R7 R(4,5) 1.4011 -DE/DX = 0.0 ! ! R8 R(4,13) 1.0893 -DE/DX = 0.0 ! ! R9 R(5,6) 1.3994 -DE/DX = 0.0 ! ! R10 R(5,8) 1.5022 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0853 -DE/DX = 0.0 ! ! R12 R(8,9) 1.3734 -DE/DX = 0.0 ! ! R13 R(8,12) 1.2244 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0115 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0095 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.4491 -DE/DX = 0.0 ! ! A2 A(2,1,15) 120.3515 -DE/DX = 0.0 ! ! A3 A(6,1,15) 121.1993 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.6601 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.4175 -DE/DX = 0.0 ! ! A6 A(3,2,14) 115.9214 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.163 -DE/DX = 0.0 ! ! A8 A(3,4,5) 124.0534 -DE/DX = 0.0 ! ! A9 A(3,4,13) 115.2685 -DE/DX = 0.0 ! ! A10 A(5,4,13) 120.6557 -DE/DX = 0.0 ! ! A11 A(4,5,6) 117.6993 -DE/DX = 0.0 ! ! A12 A(4,5,8) 124.1942 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.0903 -DE/DX = 0.0 ! ! A14 A(1,6,5) 118.9536 -DE/DX = 0.0 ! ! A15 A(1,6,7) 122.2478 -DE/DX = 0.0 ! ! A16 A(5,6,7) 118.7986 -DE/DX = 0.0 ! ! A17 A(5,8,9) 116.3746 -DE/DX = 0.0 ! ! A18 A(5,8,12) 121.5683 -DE/DX = 0.0 ! ! A19 A(9,8,12) 122.0424 -DE/DX = 0.0 ! ! A20 A(8,9,10) 115.4814 -DE/DX = 0.0 ! ! A21 A(8,9,11) 120.8181 -DE/DX = 0.0 ! ! A22 A(10,9,11) 116.6227 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.7645 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -179.6145 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -179.1835 -DE/DX = 0.0 ! ! D4 D(15,1,2,14) 0.4375 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.4476 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.4611 -DE/DX = 0.0 ! ! D7 D(15,1,6,5) -179.6048 -DE/DX = 0.0 ! ! D8 D(15,1,6,7) 0.4864 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.8282 -DE/DX = 0.0 ! ! D10 D(14,2,3,4) 179.5352 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -0.3285 -DE/DX = 0.0 ! ! D12 D(2,3,4,13) 177.9551 -DE/DX = 0.0 ! ! D13 D(3,4,5,6) 1.4792 -DE/DX = 0.0 ! ! D14 D(3,4,5,8) 179.9836 -DE/DX = 0.0 ! ! D15 D(13,4,5,6) -176.7164 -DE/DX = 0.0 ! ! D16 D(13,4,5,8) 1.7879 -DE/DX = 0.0 ! ! D17 D(4,5,6,1) -1.4762 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 178.4357 -DE/DX = 0.0 ! ! D19 D(8,5,6,1) 179.9261 -DE/DX = 0.0 ! ! D20 D(8,5,6,7) -0.162 -DE/DX = 0.0 ! ! D21 D(4,5,8,9) 16.8422 -DE/DX = 0.0 ! ! D22 D(4,5,8,12) -161.7885 -DE/DX = 0.0 ! ! D23 D(6,5,8,9) -164.6589 -DE/DX = 0.0 ! ! D24 D(6,5,8,12) 16.7104 -DE/DX = 0.0 ! ! D25 D(5,8,9,10) 172.5466 -DE/DX = 0.0 ! ! D26 D(5,8,9,11) 22.9687 -DE/DX = 0.0 ! ! D27 D(12,8,9,10) -8.8296 -DE/DX = 0.0 ! ! D28 D(12,8,9,11) -158.4075 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008733 -0.075684 0.003887 2 6 0 0.010862 -0.004441 1.399356 3 7 0 1.124063 0.103539 2.135134 4 6 0 2.289377 0.126662 1.479487 5 6 0 2.407543 0.038660 0.086157 6 6 0 1.228443 -0.048766 -0.662427 7 1 0 1.298198 -0.091798 -1.744663 8 6 0 3.714751 0.064667 -0.653579 9 7 0 4.842635 -0.176573 0.092044 10 1 0 5.700544 -0.272584 -0.435174 11 1 0 4.787982 -0.683486 0.963387 12 8 0 3.768697 0.313582 -1.851188 13 1 0 3.172489 0.250236 2.105069 14 1 0 -0.925703 -0.029250 1.954008 15 1 0 -0.928023 -0.149334 -0.540333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397289 0.000000 3 N 2.412115 1.338748 0.000000 4 C 2.723909 2.283690 1.337298 0.000000 5 C 2.402943 2.733209 2.418644 1.401098 0.000000 6 C 1.390105 2.394874 2.803648 2.396696 1.399392 7 H 2.172650 3.398489 3.888612 3.380134 2.144661 8 C 3.766501 4.235341 3.806585 2.566223 1.502224 9 N 4.835758 5.008465 4.252112 2.921656 2.444592 10 H 5.712116 5.984137 5.262331 3.932097 3.348509 11 H 4.912361 4.844796 3.926411 2.676887 2.637711 12 O 4.210720 4.978806 4.788421 3.649209 2.383617 13 H 3.811895 3.249427 2.053892 1.089270 2.169311 14 H 2.162937 1.088764 2.062033 3.253647 3.821519 15 H 1.085868 2.159836 3.381290 3.808872 3.399093 6 7 8 9 10 6 C 0.000000 7 H 1.085335 0.000000 8 C 2.488910 2.656064 0.000000 9 N 3.694312 3.992958 1.373416 0.000000 10 H 4.483462 4.596532 2.026034 1.011526 0.000000 11 H 3.964399 4.456706 2.079937 1.009547 1.719762 12 O 2.827957 2.505803 1.224393 2.273707 2.465912 13 H 3.395254 4.295392 2.817555 2.650249 3.621773 14 H 3.389167 4.316227 5.323733 6.063195 7.048018 15 H 2.162260 2.531755 4.649083 5.805268 6.630547 11 12 13 14 15 11 H 0.000000 12 O 3.155142 0.000000 13 H 2.187485 4.001430 0.000000 14 H 5.835713 6.052639 4.110488 0.000000 15 H 5.934577 4.898144 4.896121 2.497230 0.000000 Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 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 1.927557 1.127306 0.125444 2 6 0 2.521246 -0.132681 0.014176 3 7 0 1.828391 -1.269805 -0.124199 4 6 0 0.494593 -1.174161 -0.138268 5 6 0 -0.206877 0.032032 -0.011318 6 6 0 0.539999 1.209475 0.107432 7 1 0 0.014949 2.156511 0.180912 8 6 0 -1.704901 0.143169 -0.027047 9 7 0 -2.405195 -1.019432 0.183237 10 1 0 -3.405631 -0.912113 0.287140 11 1 0 -1.981293 -1.798554 0.665381 12 8 0 -2.266294 1.209845 -0.241940 13 1 0 -0.037345 -2.112984 -0.287139 14 1 0 3.605083 -0.234775 0.030911 15 1 0 2.542513 2.016976 0.222529 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8803824 1.2289522 0.9433594 ********************************************************************** 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12076 -14.36478 -14.34042 -10.30018 -10.23763 Alpha occ. eigenvalues -- -10.23443 -10.21598 -10.21458 -10.20859 -1.03927 Alpha occ. eigenvalues -- -0.95104 -0.91146 -0.81595 -0.77658 -0.66430 Alpha occ. eigenvalues -- -0.64010 -0.59292 -0.55833 -0.52331 -0.50404 Alpha occ. eigenvalues -- -0.47738 -0.44724 -0.42649 -0.41887 -0.40445 Alpha occ. eigenvalues -- -0.39334 -0.37893 -0.29471 -0.28128 -0.27309 Alpha occ. eigenvalues -- -0.26875 -0.25372 Alpha virt. eigenvalues -- -0.04902 -0.03006 0.04768 0.07279 0.10561 Alpha virt. eigenvalues -- 0.12053 0.15332 0.15582 0.16438 0.17899 Alpha virt. eigenvalues -- 0.23249 0.24875 0.28488 0.29440 0.32031 Alpha virt. eigenvalues -- 0.35152 0.41298 0.43745 0.45408 0.50285 Alpha virt. eigenvalues -- 0.54146 0.55181 0.55996 0.58346 0.58572 Alpha virt. eigenvalues -- 0.58793 0.60788 0.62673 0.63426 0.64209 Alpha virt. eigenvalues -- 0.65773 0.67597 0.69531 0.72508 0.75095 Alpha virt. eigenvalues -- 0.78910 0.81083 0.81983 0.83800 0.85036 Alpha virt. eigenvalues -- 0.86170 0.86710 0.88327 0.91175 0.91739 Alpha virt. eigenvalues -- 0.97094 0.97923 1.00980 1.04444 1.05617 Alpha virt. eigenvalues -- 1.07471 1.14447 1.17102 1.18336 1.21633 Alpha virt. eigenvalues -- 1.24378 1.29430 1.32921 1.38250 1.40463 Alpha virt. eigenvalues -- 1.41580 1.43260 1.46025 1.47573 1.49600 Alpha virt. eigenvalues -- 1.51267 1.64388 1.68472 1.71585 1.75213 Alpha virt. eigenvalues -- 1.78871 1.80219 1.82994 1.85977 1.88876 Alpha virt. eigenvalues -- 1.89027 1.94026 2.00707 2.04009 2.08749 Alpha virt. eigenvalues -- 2.11394 2.13837 2.16239 2.18031 2.19211 Alpha virt. eigenvalues -- 2.23963 2.25912 2.30840 2.34217 2.35812 Alpha virt. eigenvalues -- 2.43080 2.48465 2.53207 2.57711 2.60277 Alpha virt. eigenvalues -- 2.62343 2.66567 2.70068 2.72893 2.76676 Alpha virt. eigenvalues -- 2.79161 2.90417 2.97904 3.04221 3.14911 Alpha virt. eigenvalues -- 3.39121 3.81148 4.00993 4.05410 4.11219 Alpha virt. eigenvalues -- 4.13331 4.21218 4.32746 4.44747 4.65181 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.997032 0.491927 -0.024507 -0.040654 -0.017699 0.482522 2 C 0.491927 4.783372 0.470394 -0.078948 -0.036428 -0.028181 3 N -0.024507 0.470394 6.670472 0.452717 -0.011944 -0.051435 4 C -0.040654 -0.078948 0.452717 4.949100 0.437921 -0.063713 5 C -0.017699 -0.036428 -0.011944 0.437921 5.110843 0.497650 6 C 0.482522 -0.028181 -0.051435 -0.063713 0.497650 4.988537 7 H -0.044452 0.004234 -0.000313 0.005730 -0.045980 0.362023 8 C 0.008471 0.000074 0.004070 -0.025988 0.264665 -0.039678 9 N -0.000133 0.000003 -0.000015 -0.008946 -0.108480 0.007669 10 H 0.000002 0.000000 0.000003 -0.000009 0.007646 -0.000203 11 H -0.000016 0.000000 -0.000047 0.004507 -0.000440 -0.000621 12 O 0.000889 -0.000017 -0.000030 0.002425 -0.098139 0.002876 13 H 0.000133 0.005585 -0.049592 0.368545 -0.067689 0.004713 14 H -0.062652 0.378090 -0.052620 0.005468 0.000586 0.003154 15 H 0.353144 -0.036450 0.004647 0.000420 0.004577 -0.040163 7 8 9 10 11 12 1 C -0.044452 0.008471 -0.000133 0.000002 -0.000016 0.000889 2 C 0.004234 0.000074 0.000003 0.000000 0.000000 -0.000017 3 N -0.000313 0.004070 -0.000015 0.000003 -0.000047 -0.000030 4 C 0.005730 -0.025988 -0.008946 -0.000009 0.004507 0.002425 5 C -0.045980 0.264665 -0.108480 0.007646 -0.000440 -0.098139 6 C 0.362023 -0.039678 0.007669 -0.000203 -0.000621 0.002876 7 H 0.539197 -0.008583 0.000606 -0.000024 -0.000048 0.014483 8 C -0.008583 4.409410 0.258705 -0.005173 -0.008837 0.613053 9 N 0.000606 0.258705 7.127960 0.286591 0.287834 -0.104602 10 H -0.000024 -0.005173 0.286591 0.379233 -0.020255 0.007723 11 H -0.000048 -0.008837 0.287834 -0.020255 0.395065 0.003420 12 O 0.014483 0.613053 -0.104602 0.007723 0.003420 8.057543 13 H -0.000155 -0.005488 0.005889 -0.000065 0.002426 -0.000083 14 H -0.000152 0.000015 0.000000 0.000000 0.000000 0.000000 15 H -0.005027 -0.000067 0.000001 0.000000 0.000000 -0.000001 13 14 15 1 C 0.000133 -0.062652 0.353144 2 C 0.005585 0.378090 -0.036450 3 N -0.049592 -0.052620 0.004647 4 C 0.368545 0.005468 0.000420 5 C -0.067689 0.000586 0.004577 6 C 0.004713 0.003154 -0.040163 7 H -0.000155 -0.000152 -0.005027 8 C -0.005488 0.000015 -0.000067 9 N 0.005889 0.000000 0.000001 10 H -0.000065 0.000000 0.000000 11 H 0.002426 0.000000 0.000000 12 O -0.000083 0.000000 -0.000001 13 H 0.594731 -0.000181 0.000026 14 H -0.000181 0.580322 -0.001822 15 H 0.000026 -0.001822 0.574173 Mulliken charges: 1 1 C -0.144008 2 C 0.046344 3 N -0.411800 4 C -0.008573 5 C 0.062910 6 C -0.125149 7 H 0.178463 8 C 0.535353 9 N -0.753082 10 H 0.344530 11 H 0.337012 12 O -0.499540 13 H 0.141205 14 H 0.149792 15 H 0.146542 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002534 2 C 0.196137 3 N -0.411800 4 C 0.132632 5 C 0.062910 6 C 0.053314 8 C 0.535353 9 N -0.071540 12 O -0.499540 Electronic spatial extent (au): = 1167.8025 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1816 Y= -1.0699 Z= 1.5584 Tot= 1.8990 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.8048 YY= -50.7901 ZZ= -52.3590 XY= 13.1662 XZ= -2.8319 YZ= -0.8901 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5132 YY= -0.4722 ZZ= -2.0411 XY= 13.1662 XZ= -2.8319 YZ= -0.8901 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.9581 YYY= 2.0607 ZZZ= -0.1698 XYY= -7.2543 XXY= -9.5878 XXZ= 10.2857 XZZ= -6.6207 YZZ= -0.9134 YYZ= 5.4856 XYZ= 2.4067 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -915.1204 YYYY= -362.8792 ZZZZ= -57.1508 XXXY= 81.6478 XXXZ= -21.2177 YYYX= 39.6963 YYYZ= -5.3700 ZZZX= -1.0579 ZZZY= -3.3505 XXYY= -256.0425 XXZZ= -192.0255 YYZZ= -73.9893 XXYZ= -7.9696 YYXZ= -7.3679 ZZXY= -1.3389 N-N= 4.072187885460D+02 E-N=-1.785196400976D+03 KE= 4.131058573920D+02 B after Tr= -0.018028 -0.082645 0.007344 Rot= 0.999898 0.013941 -0.002836 0.001499 Ang= 1.64 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,5,B7,6,A6,1,D5,0 N,8,B8,5,A7,6,D6,0 H,9,B9,8,A8,5,D7,0 H,9,B10,8,A9,5,D8,0 O,8,B11,5,A10,6,D9,0 H,4,B12,5,A11,6,D10,0 H,2,B13,1,A12,6,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.39728852 B2=1.33874792 B3=1.33729757 B4=1.40109814 B5=1.39010496 B6=1.08533527 B7=1.50222375 B8=1.37341637 B9=1.01152644 B10=1.00954739 B11=1.22439279 B12=1.08927019 B13=1.08876375 B14=1.08586847 A1=123.66012047 A2=117.16299145 A3=124.05339208 A4=118.44912006 A5=122.24780979 A6=118.09032859 A7=116.3745562 A8=115.48137909 A9=120.81812481 A10=121.56831849 A11=120.65570409 A12=120.41745438 A13=120.35151404 D1=-0.82821591 D2=-0.32846938 D3=0.76447076 D4=-179.46110953 D5=179.9261231 D6=-164.65885139 D7=172.54664535 D8=22.96873253 D9=16.71037564 D10=-176.71637661 D11=-179.61450182 D12=-179.18354698 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-31G(d)\C6H6N2O1\BESSELMAN\05-Jul-20 17\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H6ON2 C1 nicotin amide\\0,1\C,0.0099213799,-0.0769080059,-0.0094818734\C,0.012050362,-0 .0056653704,1.3859876364\N,1.1252518854,0.1023143699,2.1217652783\C,2. 2905659793,0.1254372106,1.4661181339\C,2.4087319499,0.0374360696,0.072 78809\C,1.229631601,-0.0499904769,-0.6757957756\H,1.2993864476,-0.0930 22081,-1.7580319732\C,3.7159393681,0.0634425584,-0.6669474187\N,4.8438 234639,-0.1777976167,0.0786752596\H,5.7017331885,-0.2738079307,-0.4485 425943\H,4.789170858,-0.684710403,0.9500181559\O,3.769885935,0.3123573 905,-1.8645570737\H,3.1736777284,0.2490117558,2.0916998755\H,-0.924514 1087,-0.0304745366,1.9406388865\H,-0.9268343382,-0.150557995,-0.553701 2545\\Version=EM64L-G09RevD.01\State=1-A\HF=-416.9868217\RMSD=3.336e-0 9\RMSF=1.044e-05\Dipole=0.1100007,-0.6256005,0.3933374\Quadrupole=8.98 57856,-1.4997123,-7.4860732,-2.4274306,5.2967267,0.4280956\PG=C01 [X(C 6H6N2O1)]\\@ TO SEE A WORLD IN A GRAIN OF SAND AND A HEAVEN IN A WILD FLOWER HOLD INFINITY IN THE PALM OF YOUR HAND AND ETERNITY IN AN HOUR -- WILLIAM BLAKE Job cpu time: 0 days 0 hours 13 minutes 40.7 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Jul 5 14:43:23 2017. 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=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/137023/Gau-24726.chk" ----------------------- C6H6ON2 C1 nicotinamide ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0087325544,-0.0756836081,0.003886857 C,0,0.0108615365,-0.0044409726,1.3993563668 N,0,1.1240630599,0.1035387676,2.1351340087 C,0,2.2893771538,0.1266616083,1.4794868643 C,0,2.4075431244,0.0386604674,0.0861568205 C,0,1.2284427755,-0.0487660791,-0.6624270452 H,0,1.2981976221,-0.0917976833,-1.7446632428 C,0,3.7147505426,0.0646669561,-0.6535786882 N,0,4.8426346384,-0.1765732189,0.09204399 H,0,5.700544363,-0.2725835329,-0.4351738638 H,0,4.7879820326,-0.6834860052,0.9633868863 O,0,3.7686971096,0.3135817883,-1.8511883433 H,0,3.1724889029,0.2502361536,2.1050686059 H,0,-0.9257029341,-0.0292501388,1.954007617 H,0,-0.9280231637,-0.1493335972,-0.540332524 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3973 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3901 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0859 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3387 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3373 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.4011 calculate D2E/DX2 analytically ! ! R8 R(4,13) 1.0893 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.3994 calculate D2E/DX2 analytically ! ! R10 R(5,8) 1.5022 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0853 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.3734 calculate D2E/DX2 analytically ! ! R13 R(8,12) 1.2244 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0115 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.0095 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.4491 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 120.3515 calculate D2E/DX2 analytically ! ! A3 A(6,1,15) 121.1993 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 123.6601 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.4175 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 115.9214 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.163 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 124.0534 calculate D2E/DX2 analytically ! ! A9 A(3,4,13) 115.2685 calculate D2E/DX2 analytically ! ! A10 A(5,4,13) 120.6557 calculate D2E/DX2 analytically ! ! A11 A(4,5,6) 117.6993 calculate D2E/DX2 analytically ! ! A12 A(4,5,8) 124.1942 calculate D2E/DX2 analytically ! ! A13 A(6,5,8) 118.0903 calculate D2E/DX2 analytically ! ! A14 A(1,6,5) 118.9536 calculate D2E/DX2 analytically ! ! A15 A(1,6,7) 122.2478 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 118.7986 calculate D2E/DX2 analytically ! ! A17 A(5,8,9) 116.3746 calculate D2E/DX2 analytically ! ! A18 A(5,8,12) 121.5683 calculate D2E/DX2 analytically ! ! A19 A(9,8,12) 122.0424 calculate D2E/DX2 analytically ! ! A20 A(8,9,10) 115.4814 calculate D2E/DX2 analytically ! ! A21 A(8,9,11) 120.8181 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 116.6227 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.7645 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) -179.6145 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -179.1835 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,14) 0.4375 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.4476 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -179.4611 calculate D2E/DX2 analytically ! ! D7 D(15,1,6,5) -179.6048 calculate D2E/DX2 analytically ! ! D8 D(15,1,6,7) 0.4864 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.8282 calculate D2E/DX2 analytically ! ! D10 D(14,2,3,4) 179.5352 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -0.3285 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,13) 177.9551 calculate D2E/DX2 analytically ! ! D13 D(3,4,5,6) 1.4792 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,8) 179.9836 calculate D2E/DX2 analytically ! ! D15 D(13,4,5,6) -176.7164 calculate D2E/DX2 analytically ! ! D16 D(13,4,5,8) 1.7879 calculate D2E/DX2 analytically ! ! D17 D(4,5,6,1) -1.4762 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 178.4357 calculate D2E/DX2 analytically ! ! D19 D(8,5,6,1) 179.9261 calculate D2E/DX2 analytically ! ! D20 D(8,5,6,7) -0.162 calculate D2E/DX2 analytically ! ! D21 D(4,5,8,9) 16.8422 calculate D2E/DX2 analytically ! ! D22 D(4,5,8,12) -161.7885 calculate D2E/DX2 analytically ! ! D23 D(6,5,8,9) -164.6589 calculate D2E/DX2 analytically ! ! D24 D(6,5,8,12) 16.7104 calculate D2E/DX2 analytically ! ! D25 D(5,8,9,10) 172.5466 calculate D2E/DX2 analytically ! ! D26 D(5,8,9,11) 22.9687 calculate D2E/DX2 analytically ! ! D27 D(12,8,9,10) -8.8296 calculate D2E/DX2 analytically ! ! D28 D(12,8,9,11) -158.4075 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.008733 -0.075684 0.003887 2 6 0 0.010862 -0.004441 1.399356 3 7 0 1.124063 0.103539 2.135134 4 6 0 2.289377 0.126662 1.479487 5 6 0 2.407543 0.038660 0.086157 6 6 0 1.228443 -0.048766 -0.662427 7 1 0 1.298198 -0.091798 -1.744663 8 6 0 3.714751 0.064667 -0.653579 9 7 0 4.842635 -0.176573 0.092044 10 1 0 5.700544 -0.272584 -0.435174 11 1 0 4.787982 -0.683486 0.963387 12 8 0 3.768697 0.313582 -1.851188 13 1 0 3.172489 0.250236 2.105069 14 1 0 -0.925703 -0.029250 1.954008 15 1 0 -0.928023 -0.149334 -0.540333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397289 0.000000 3 N 2.412115 1.338748 0.000000 4 C 2.723909 2.283690 1.337298 0.000000 5 C 2.402943 2.733209 2.418644 1.401098 0.000000 6 C 1.390105 2.394874 2.803648 2.396696 1.399392 7 H 2.172650 3.398489 3.888612 3.380134 2.144661 8 C 3.766501 4.235341 3.806585 2.566223 1.502224 9 N 4.835758 5.008465 4.252112 2.921656 2.444592 10 H 5.712116 5.984137 5.262331 3.932097 3.348509 11 H 4.912361 4.844796 3.926411 2.676887 2.637711 12 O 4.210720 4.978806 4.788421 3.649209 2.383617 13 H 3.811895 3.249427 2.053892 1.089270 2.169311 14 H 2.162937 1.088764 2.062033 3.253647 3.821519 15 H 1.085868 2.159836 3.381290 3.808872 3.399093 6 7 8 9 10 6 C 0.000000 7 H 1.085335 0.000000 8 C 2.488910 2.656064 0.000000 9 N 3.694312 3.992958 1.373416 0.000000 10 H 4.483462 4.596532 2.026034 1.011526 0.000000 11 H 3.964399 4.456706 2.079937 1.009547 1.719762 12 O 2.827957 2.505803 1.224393 2.273707 2.465912 13 H 3.395254 4.295392 2.817555 2.650249 3.621773 14 H 3.389167 4.316227 5.323733 6.063195 7.048018 15 H 2.162260 2.531755 4.649083 5.805268 6.630547 11 12 13 14 15 11 H 0.000000 12 O 3.155142 0.000000 13 H 2.187485 4.001430 0.000000 14 H 5.835713 6.052639 4.110488 0.000000 15 H 5.934577 4.898144 4.896121 2.497230 0.000000 Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 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 1.927557 1.127306 0.125444 2 6 0 2.521246 -0.132681 0.014176 3 7 0 1.828391 -1.269805 -0.124199 4 6 0 0.494593 -1.174161 -0.138268 5 6 0 -0.206877 0.032032 -0.011318 6 6 0 0.539999 1.209475 0.107432 7 1 0 0.014949 2.156511 0.180912 8 6 0 -1.704901 0.143169 -0.027047 9 7 0 -2.405195 -1.019432 0.183237 10 1 0 -3.405631 -0.912113 0.287140 11 1 0 -1.981293 -1.798554 0.665381 12 8 0 -2.266294 1.209845 -0.241940 13 1 0 -0.037345 -2.112984 -0.287139 14 1 0 3.605083 -0.234775 0.030911 15 1 0 2.542513 2.016976 0.222529 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8803824 1.2289522 0.9433594 Standard basis: 6-31G(d) (6D, 7F) There are 147 symmetry adapted cartesian basis functions of A symmetry. There are 147 symmetry adapted basis functions of A symmetry. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.2187885460 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 147 RedAO= T EigKep= 7.66D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/137023/Gau-24726.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=60877951. 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) = -416.986821749 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 147 NBasis= 147 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 147 NOA= 32 NOB= 32 NVA= 115 NVB= 115 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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=111111111111111 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=60796488. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.67D-15 2.08D-09 XBig12= 1.17D+02 5.53D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-15 2.08D-09 XBig12= 2.20D+01 8.93D-01. 45 vectors produced by pass 2 Test12= 7.67D-15 2.08D-09 XBig12= 1.87D-01 5.56D-02. 45 vectors produced by pass 3 Test12= 7.67D-15 2.08D-09 XBig12= 9.09D-04 4.57D-03. 45 vectors produced by pass 4 Test12= 7.67D-15 2.08D-09 XBig12= 1.16D-06 1.16D-04. 34 vectors produced by pass 5 Test12= 7.67D-15 2.08D-09 XBig12= 1.03D-09 3.56D-06. 4 vectors produced by pass 6 Test12= 7.67D-15 2.08D-09 XBig12= 8.17D-13 1.08D-07. 2 vectors produced by pass 7 Test12= 7.67D-15 2.08D-09 XBig12= 7.88D-16 4.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 265 with 48 vectors. Isotropic polarizability for W= 0.000000 71.47 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12076 -14.36478 -14.34042 -10.30018 -10.23763 Alpha occ. eigenvalues -- -10.23443 -10.21598 -10.21458 -10.20859 -1.03927 Alpha occ. eigenvalues -- -0.95104 -0.91146 -0.81595 -0.77658 -0.66430 Alpha occ. eigenvalues -- -0.64010 -0.59292 -0.55833 -0.52331 -0.50404 Alpha occ. eigenvalues -- -0.47738 -0.44724 -0.42649 -0.41887 -0.40445 Alpha occ. eigenvalues -- -0.39334 -0.37893 -0.29471 -0.28128 -0.27309 Alpha occ. eigenvalues -- -0.26875 -0.25372 Alpha virt. eigenvalues -- -0.04902 -0.03006 0.04768 0.07279 0.10561 Alpha virt. eigenvalues -- 0.12053 0.15332 0.15582 0.16438 0.17899 Alpha virt. eigenvalues -- 0.23249 0.24875 0.28488 0.29440 0.32031 Alpha virt. eigenvalues -- 0.35152 0.41298 0.43745 0.45408 0.50285 Alpha virt. eigenvalues -- 0.54146 0.55181 0.55996 0.58346 0.58572 Alpha virt. eigenvalues -- 0.58793 0.60788 0.62673 0.63426 0.64209 Alpha virt. eigenvalues -- 0.65773 0.67597 0.69531 0.72508 0.75095 Alpha virt. eigenvalues -- 0.78910 0.81083 0.81983 0.83800 0.85036 Alpha virt. eigenvalues -- 0.86170 0.86710 0.88327 0.91175 0.91739 Alpha virt. eigenvalues -- 0.97094 0.97923 1.00980 1.04444 1.05617 Alpha virt. eigenvalues -- 1.07471 1.14447 1.17102 1.18336 1.21633 Alpha virt. eigenvalues -- 1.24378 1.29430 1.32921 1.38250 1.40463 Alpha virt. eigenvalues -- 1.41580 1.43260 1.46025 1.47573 1.49600 Alpha virt. eigenvalues -- 1.51267 1.64388 1.68472 1.71585 1.75213 Alpha virt. eigenvalues -- 1.78871 1.80219 1.82994 1.85977 1.88876 Alpha virt. eigenvalues -- 1.89027 1.94026 2.00707 2.04009 2.08749 Alpha virt. eigenvalues -- 2.11394 2.13837 2.16239 2.18031 2.19211 Alpha virt. eigenvalues -- 2.23963 2.25912 2.30840 2.34217 2.35812 Alpha virt. eigenvalues -- 2.43080 2.48465 2.53207 2.57711 2.60277 Alpha virt. eigenvalues -- 2.62343 2.66567 2.70068 2.72893 2.76676 Alpha virt. eigenvalues -- 2.79161 2.90417 2.97904 3.04221 3.14911 Alpha virt. eigenvalues -- 3.39121 3.81148 4.00993 4.05410 4.11219 Alpha virt. eigenvalues -- 4.13331 4.21218 4.32746 4.44747 4.65181 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.997032 0.491927 -0.024507 -0.040654 -0.017699 0.482522 2 C 0.491927 4.783371 0.470393 -0.078948 -0.036428 -0.028181 3 N -0.024507 0.470393 6.670473 0.452716 -0.011944 -0.051435 4 C -0.040654 -0.078948 0.452716 4.949100 0.437921 -0.063713 5 C -0.017699 -0.036428 -0.011944 0.437921 5.110843 0.497650 6 C 0.482522 -0.028181 -0.051435 -0.063713 0.497650 4.988537 7 H -0.044452 0.004234 -0.000313 0.005730 -0.045980 0.362023 8 C 0.008471 0.000074 0.004070 -0.025988 0.264665 -0.039678 9 N -0.000133 0.000003 -0.000015 -0.008946 -0.108480 0.007669 10 H 0.000002 0.000000 0.000003 -0.000009 0.007646 -0.000203 11 H -0.000016 0.000000 -0.000047 0.004507 -0.000440 -0.000621 12 O 0.000889 -0.000017 -0.000030 0.002425 -0.098139 0.002876 13 H 0.000133 0.005585 -0.049592 0.368545 -0.067689 0.004713 14 H -0.062652 0.378090 -0.052620 0.005468 0.000586 0.003154 15 H 0.353144 -0.036450 0.004647 0.000420 0.004577 -0.040163 7 8 9 10 11 12 1 C -0.044452 0.008471 -0.000133 0.000002 -0.000016 0.000889 2 C 0.004234 0.000074 0.000003 0.000000 0.000000 -0.000017 3 N -0.000313 0.004070 -0.000015 0.000003 -0.000047 -0.000030 4 C 0.005730 -0.025988 -0.008946 -0.000009 0.004507 0.002425 5 C -0.045980 0.264665 -0.108480 0.007646 -0.000440 -0.098139 6 C 0.362023 -0.039678 0.007669 -0.000203 -0.000621 0.002876 7 H 0.539197 -0.008583 0.000606 -0.000024 -0.000048 0.014483 8 C -0.008583 4.409410 0.258705 -0.005173 -0.008837 0.613053 9 N 0.000606 0.258705 7.127960 0.286591 0.287834 -0.104602 10 H -0.000024 -0.005173 0.286591 0.379233 -0.020255 0.007723 11 H -0.000048 -0.008837 0.287834 -0.020255 0.395065 0.003420 12 O 0.014483 0.613053 -0.104602 0.007723 0.003420 8.057543 13 H -0.000155 -0.005488 0.005889 -0.000065 0.002426 -0.000083 14 H -0.000152 0.000015 0.000000 0.000000 0.000000 0.000000 15 H -0.005027 -0.000067 0.000001 0.000000 0.000000 -0.000001 13 14 15 1 C 0.000133 -0.062652 0.353144 2 C 0.005585 0.378090 -0.036450 3 N -0.049592 -0.052620 0.004647 4 C 0.368545 0.005468 0.000420 5 C -0.067689 0.000586 0.004577 6 C 0.004713 0.003154 -0.040163 7 H -0.000155 -0.000152 -0.005027 8 C -0.005488 0.000015 -0.000067 9 N 0.005889 0.000000 0.000001 10 H -0.000065 0.000000 0.000000 11 H 0.002426 0.000000 0.000000 12 O -0.000083 0.000000 -0.000001 13 H 0.594731 -0.000181 0.000026 14 H -0.000181 0.580322 -0.001822 15 H 0.000026 -0.001822 0.574173 Mulliken charges: 1 1 C -0.144008 2 C 0.046345 3 N -0.411800 4 C -0.008572 5 C 0.062910 6 C -0.125149 7 H 0.178463 8 C 0.535353 9 N -0.753082 10 H 0.344530 11 H 0.337012 12 O -0.499540 13 H 0.141205 14 H 0.149792 15 H 0.146542 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002534 2 C 0.196137 3 N -0.411800 4 C 0.132633 5 C 0.062910 6 C 0.053314 8 C 0.535353 9 N -0.071540 12 O -0.499540 APT charges: 1 1 C -0.099661 2 C 0.234735 3 N -0.435002 4 C 0.206491 5 C -0.227323 6 C 0.080899 7 H 0.078574 8 C 1.154750 9 N -0.717863 10 H 0.223919 11 H 0.221583 12 O -0.765391 13 H 0.009959 14 H 0.005986 15 H 0.028344 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.071317 2 C 0.240721 3 N -0.435002 4 C 0.216449 5 C -0.227323 6 C 0.159473 8 C 1.154750 9 N -0.272361 12 O -0.765391 Electronic spatial extent (au): = 1167.8025 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1816 Y= -1.0699 Z= 1.5584 Tot= 1.8990 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.8048 YY= -50.7901 ZZ= -52.3590 XY= 13.1662 XZ= -2.8319 YZ= -0.8901 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5132 YY= -0.4722 ZZ= -2.0411 XY= 13.1662 XZ= -2.8319 YZ= -0.8901 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.9581 YYY= 2.0607 ZZZ= -0.1698 XYY= -7.2543 XXY= -9.5878 XXZ= 10.2857 XZZ= -6.6207 YZZ= -0.9134 YYZ= 5.4856 XYZ= 2.4067 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -915.1204 YYYY= -362.8792 ZZZZ= -57.1508 XXXY= 81.6479 XXXZ= -21.2177 YYYX= 39.6963 YYYZ= -5.3700 ZZZX= -1.0579 ZZZY= -3.3505 XXYY= -256.0425 XXZZ= -192.0255 YYZZ= -73.9893 XXYZ= -7.9696 YYXZ= -7.3679 ZZXY= -1.3389 N-N= 4.072187885460D+02 E-N=-1.785196403032D+03 KE= 4.131058583841D+02 Exact polarizability: 102.662 3.502 81.755 0.684 0.775 30.008 Approx polarizability: 155.873 -3.631 151.887 2.562 1.642 46.032 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 --- -10.2375 -7.6102 -1.5597 0.0002 0.0004 0.0005 Low frequencies --- 64.9359 155.3738 214.2249 Diagonal vibrational polarizability: 17.7288886 26.9043680 95.6577624 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 -- 64.9292 155.3736 214.2244 Red. masses -- 5.2119 4.2288 4.9833 Frc consts -- 0.0129 0.0601 0.1347 IR Inten -- 11.7389 2.8179 12.0391 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.18 0.01 -0.02 0.04 0.13 -0.05 -0.04 2 6 0.01 0.02 -0.01 -0.01 -0.05 0.24 -0.01 -0.12 -0.05 3 7 0.02 -0.01 0.17 -0.02 -0.02 0.06 -0.15 -0.05 0.02 4 6 0.02 -0.03 0.16 -0.01 0.02 -0.21 -0.12 0.13 0.07 5 6 0.00 -0.02 0.00 0.00 0.04 -0.26 0.00 0.20 0.09 6 6 -0.01 0.00 -0.16 0.01 0.02 -0.21 0.13 0.13 0.05 7 1 -0.02 0.00 -0.27 0.03 0.04 -0.28 0.26 0.21 0.07 8 6 0.00 0.00 0.03 0.00 0.02 -0.03 0.00 0.05 0.02 9 7 -0.04 -0.04 -0.31 0.09 -0.01 0.11 0.23 -0.14 -0.10 10 1 -0.04 -0.02 -0.28 0.11 -0.05 0.36 0.20 -0.32 -0.18 11 1 -0.08 -0.20 -0.53 0.23 0.00 0.00 0.32 0.06 0.14 12 8 0.02 0.07 0.31 -0.09 0.01 0.14 -0.21 -0.08 -0.03 13 1 0.04 -0.06 0.30 -0.01 0.05 -0.33 -0.24 0.20 0.06 14 1 0.01 0.03 0.00 -0.02 -0.09 0.55 -0.02 -0.24 -0.11 15 1 -0.02 0.05 -0.32 0.02 -0.04 0.14 0.25 -0.13 -0.09 4 5 6 A A A Frequencies -- 376.6552 386.5727 396.1197 Red. masses -- 4.0485 1.8119 1.8367 Frc consts -- 0.3384 0.1595 0.1698 IR Inten -- 25.2872 84.7262 95.8429 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.05 0.06 0.06 0.01 -0.07 0.00 0.01 -0.15 2 6 0.18 -0.01 -0.03 0.05 -0.01 0.07 -0.01 -0.01 0.09 3 7 0.12 0.02 -0.01 0.03 0.02 -0.01 -0.01 0.00 0.03 4 6 0.10 0.04 0.05 0.02 0.03 -0.08 -0.01 0.03 -0.12 5 6 0.00 0.02 -0.04 0.01 0.01 0.07 0.00 0.00 0.12 6 6 0.12 -0.03 -0.02 0.05 0.01 0.00 0.00 0.00 0.05 7 1 0.20 0.02 -0.02 0.08 0.03 -0.02 0.00 0.00 0.07 8 6 -0.13 0.01 -0.03 -0.02 -0.03 0.06 0.00 -0.01 0.06 9 7 -0.18 0.09 0.07 -0.13 -0.05 -0.08 0.00 0.03 0.06 10 1 -0.20 0.03 -0.10 -0.09 0.29 0.03 -0.07 -0.22 -0.40 11 1 -0.19 -0.34 -0.63 -0.35 0.30 0.70 0.00 -0.33 -0.54 12 8 -0.26 -0.05 -0.01 -0.02 -0.05 0.01 0.03 -0.01 -0.04 13 1 0.15 -0.01 0.16 -0.01 0.07 -0.21 0.00 0.06 -0.37 14 1 0.18 -0.04 -0.10 0.04 -0.04 0.20 -0.01 -0.04 0.25 15 1 0.11 -0.03 0.13 0.06 0.02 -0.16 0.01 0.03 -0.32 7 8 9 A A A Frequencies -- 422.8040 498.0080 567.4250 Red. masses -- 3.6093 3.9763 1.2640 Frc consts -- 0.3801 0.5810 0.2398 IR Inten -- 5.6628 1.4324 42.9593 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.05 0.04 0.03 0.01 -0.01 -0.03 2 6 0.03 0.02 -0.10 -0.06 -0.02 -0.08 0.01 -0.01 0.04 3 7 0.04 -0.03 0.24 -0.10 0.00 0.09 -0.01 0.02 -0.04 4 6 0.03 -0.03 -0.10 -0.07 0.12 -0.01 0.00 0.02 0.02 5 6 -0.01 -0.03 -0.15 0.05 0.12 -0.16 -0.02 0.00 0.09 6 6 -0.01 -0.07 0.25 0.05 0.15 0.05 0.01 -0.01 0.01 7 1 -0.02 -0.11 0.63 0.09 0.16 0.23 0.03 0.01 -0.08 8 6 -0.03 0.04 -0.10 0.09 -0.18 -0.05 -0.03 -0.01 -0.04 9 7 0.03 0.02 -0.01 -0.15 -0.05 0.05 -0.03 -0.03 -0.04 10 1 0.07 0.07 0.35 -0.10 0.30 0.22 0.08 0.08 0.88 11 1 0.15 0.19 0.17 -0.34 -0.38 -0.34 0.25 -0.05 -0.30 12 8 -0.08 0.04 0.02 0.17 -0.14 0.03 0.02 0.02 -0.02 13 1 0.07 -0.03 -0.20 -0.17 0.16 0.11 0.02 0.02 -0.06 14 1 0.04 0.05 -0.18 -0.06 -0.08 -0.16 0.01 -0.03 0.07 15 1 -0.03 0.04 -0.25 0.15 -0.04 0.13 0.01 0.01 -0.12 10 11 12 A A A Frequencies -- 618.8357 646.2522 723.1388 Red. masses -- 5.0344 5.1093 2.6169 Frc consts -- 1.1359 1.2572 0.8063 IR Inten -- 13.1673 18.1637 8.5037 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.03 0.03 0.14 0.19 0.01 -0.01 -0.01 0.18 2 6 0.13 0.06 -0.03 -0.09 0.10 0.03 0.00 0.02 -0.14 3 7 -0.14 0.24 0.06 -0.17 0.14 -0.02 0.00 -0.03 0.18 4 6 -0.14 0.02 -0.02 -0.15 -0.21 0.00 0.00 0.00 -0.15 5 6 -0.14 -0.05 -0.07 0.09 -0.13 0.02 0.01 -0.02 0.12 6 6 0.13 -0.19 -0.04 0.14 -0.14 0.01 0.00 0.01 -0.11 7 1 0.19 -0.16 0.03 -0.07 -0.25 -0.05 -0.02 0.02 -0.46 8 6 -0.16 -0.03 0.02 0.17 0.02 -0.01 0.00 0.02 0.09 9 7 -0.04 -0.18 0.04 0.07 0.16 -0.04 0.00 0.00 -0.03 10 1 -0.11 -0.63 -0.19 0.13 0.57 0.11 0.01 0.04 0.13 11 1 0.19 0.02 0.15 -0.18 -0.06 -0.17 0.02 -0.01 -0.07 12 8 0.14 0.12 -0.02 -0.12 -0.13 0.02 -0.01 -0.01 -0.03 13 1 0.03 -0.09 0.03 -0.06 -0.26 -0.02 0.01 0.06 -0.52 14 1 0.11 -0.19 -0.08 -0.11 -0.12 0.03 0.01 0.07 -0.59 15 1 0.00 0.14 0.11 0.08 0.23 -0.05 0.00 0.02 -0.07 13 14 15 A A A Frequencies -- 751.8275 783.4881 847.6419 Red. masses -- 2.8002 5.2495 1.8776 Frc consts -- 0.9325 1.8986 0.7948 IR Inten -- 48.3935 6.6633 4.2926 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.04 0.14 0.27 0.03 -0.01 -0.01 0.06 2 6 -0.01 0.01 -0.05 -0.21 0.04 0.01 0.00 -0.01 0.10 3 7 0.01 -0.02 0.03 0.06 -0.20 -0.03 0.00 0.01 -0.06 4 6 0.01 -0.03 -0.04 0.03 -0.22 -0.02 0.00 -0.01 0.04 5 6 0.01 0.01 -0.09 0.14 -0.03 0.00 0.00 0.02 -0.16 6 6 0.00 0.00 -0.05 0.12 0.17 0.03 0.00 -0.01 0.09 7 1 -0.01 -0.05 0.46 -0.08 0.08 -0.02 0.00 0.02 -0.28 8 6 0.00 0.08 0.34 -0.15 0.02 -0.03 0.00 0.03 0.14 9 7 0.00 -0.02 -0.09 -0.11 -0.13 0.03 0.00 -0.02 -0.03 10 1 0.04 0.03 0.27 -0.16 -0.55 0.01 0.00 0.00 0.03 11 1 0.03 -0.08 -0.20 0.17 0.03 0.04 -0.04 -0.05 -0.04 12 8 0.00 -0.01 -0.11 -0.01 0.12 -0.01 0.01 0.00 -0.04 13 1 0.02 -0.09 0.31 -0.04 -0.18 -0.01 0.00 0.00 0.02 14 1 -0.02 0.00 0.32 -0.21 0.06 0.00 0.01 0.05 -0.41 15 1 -0.02 -0.05 0.54 0.41 0.10 -0.01 0.01 0.07 -0.81 16 17 18 A A A Frequencies -- 951.2092 988.6135 1013.2810 Red. masses -- 1.3629 1.4422 1.3491 Frc consts -- 0.7265 0.8305 0.8161 IR Inten -- 0.4026 0.6038 0.9493 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.05 0.00 0.00 0.04 -0.01 -0.01 0.11 2 6 0.00 0.00 0.04 0.01 0.01 -0.15 0.00 0.01 -0.04 3 7 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 4 6 0.00 -0.03 0.15 0.00 -0.01 0.08 0.00 -0.01 0.02 5 6 0.00 0.00 -0.04 0.00 0.01 -0.05 0.00 0.00 0.02 6 6 0.00 0.00 -0.04 0.00 -0.01 0.07 0.01 0.02 -0.12 7 1 0.01 -0.02 0.25 -0.03 0.02 -0.41 0.05 -0.03 0.75 8 6 0.00 0.01 0.02 0.00 0.01 0.02 0.00 0.00 -0.02 9 7 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 11 1 -0.01 -0.01 0.00 -0.02 -0.02 0.00 0.02 0.01 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.13 -0.84 -0.01 0.07 -0.37 0.01 -0.01 -0.07 14 1 0.01 0.04 -0.29 -0.01 -0.09 0.78 -0.01 -0.01 0.24 15 1 -0.01 -0.02 0.30 0.00 0.02 -0.14 0.01 0.05 -0.58 19 20 21 A A A Frequencies -- 1040.3063 1066.9923 1101.6074 Red. masses -- 4.4534 3.0811 1.8517 Frc consts -- 2.8396 2.0667 1.3240 IR Inten -- 11.6197 0.2531 6.2291 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.16 0.02 0.06 0.19 0.02 0.03 0.01 0.00 2 6 -0.16 0.04 0.00 0.27 -0.07 0.01 -0.03 -0.02 0.00 3 7 0.06 -0.21 -0.02 0.00 -0.14 -0.02 -0.01 0.02 0.00 4 6 0.05 0.29 0.03 -0.11 -0.04 -0.01 0.02 0.04 0.01 5 6 -0.08 0.02 0.00 -0.08 0.00 0.00 0.00 -0.03 -0.02 6 6 0.10 -0.31 -0.03 -0.13 0.08 0.00 -0.01 0.02 0.00 7 1 -0.02 -0.39 0.02 -0.44 -0.08 0.04 -0.10 -0.03 -0.02 8 6 -0.01 -0.01 0.00 -0.01 -0.02 0.01 -0.05 -0.06 0.03 9 7 0.02 0.01 0.00 0.03 0.03 -0.01 -0.05 0.17 -0.05 10 1 0.03 0.10 0.00 0.03 0.05 0.00 -0.10 -0.46 -0.01 11 1 -0.03 -0.02 0.00 0.03 0.03 -0.02 0.58 0.55 0.00 12 8 0.01 -0.01 0.00 0.02 -0.02 0.00 0.04 -0.12 0.02 13 1 -0.26 0.48 0.06 -0.23 0.01 0.05 0.06 0.02 -0.01 14 1 -0.16 0.12 0.01 0.26 -0.38 -0.05 -0.03 -0.08 -0.01 15 1 -0.25 0.36 -0.01 -0.33 0.48 0.02 0.18 -0.09 -0.01 22 23 24 A A A Frequencies -- 1140.2863 1164.7068 1238.3271 Red. masses -- 1.6072 2.0624 1.4617 Frc consts -- 1.2313 1.6484 1.3206 IR Inten -- 3.1345 10.4555 7.1330 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 -0.12 -0.04 -0.01 -0.02 0.06 0.00 2 6 0.01 0.06 0.01 0.04 -0.01 0.00 -0.07 -0.11 -0.01 3 7 0.06 -0.06 0.00 -0.04 0.02 0.00 -0.01 0.05 0.00 4 6 -0.08 -0.08 -0.01 -0.02 0.00 0.00 0.11 0.03 0.01 5 6 -0.12 0.03 0.00 0.23 0.02 0.00 -0.02 -0.04 0.00 6 6 0.08 0.02 0.02 0.06 -0.03 0.00 0.01 0.03 0.00 7 1 0.75 0.39 -0.04 0.10 -0.02 0.01 0.26 0.17 0.00 8 6 -0.02 -0.03 0.00 0.05 0.04 -0.01 -0.02 -0.01 0.01 9 7 0.02 0.05 -0.01 -0.09 -0.02 0.00 0.02 0.00 0.00 10 1 0.02 0.02 -0.01 -0.12 -0.39 0.05 0.03 0.10 -0.02 11 1 0.08 0.08 -0.02 0.15 0.11 0.00 -0.04 -0.02 0.01 12 8 0.03 -0.04 0.01 -0.03 0.00 0.00 0.00 0.01 0.00 13 1 -0.02 -0.12 -0.01 -0.30 0.15 0.04 0.41 -0.13 -0.04 14 1 0.03 0.27 0.03 0.04 -0.03 0.00 -0.13 -0.69 -0.08 15 1 -0.30 0.18 0.03 -0.68 0.34 0.02 -0.31 0.26 0.03 25 26 27 A A A Frequencies -- 1312.9474 1374.7055 1384.8142 Red. masses -- 7.7775 1.3152 3.7189 Frc consts -- 7.8992 1.4644 4.2019 IR Inten -- 8.5380 4.2376 209.9751 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 0.12 0.01 0.00 -0.03 0.00 -0.01 0.06 0.01 2 6 -0.03 -0.30 -0.03 -0.02 -0.05 -0.01 0.00 -0.03 0.00 3 7 0.32 0.17 0.02 0.01 -0.01 0.00 0.07 -0.01 0.00 4 6 -0.33 0.15 0.01 -0.05 0.00 0.00 -0.05 0.04 0.00 5 6 0.02 -0.31 -0.03 -0.02 0.11 0.01 -0.16 -0.01 0.00 6 6 0.23 0.12 0.01 0.09 0.02 0.00 -0.04 -0.03 0.00 7 1 -0.22 -0.13 0.01 -0.43 -0.26 -0.01 0.13 0.06 0.00 8 6 -0.05 -0.02 0.01 0.00 -0.01 0.00 0.36 0.20 -0.04 9 7 0.05 0.00 0.00 -0.01 0.00 0.00 -0.14 -0.07 0.01 10 1 0.06 0.16 0.00 -0.01 0.02 -0.02 -0.19 -0.68 0.13 11 1 -0.07 -0.07 -0.02 0.03 0.02 0.01 -0.02 0.00 0.04 12 8 -0.02 0.03 -0.01 0.01 -0.01 0.00 -0.04 -0.03 0.01 13 1 -0.36 0.19 0.04 0.61 -0.36 -0.06 0.30 -0.15 -0.01 14 1 0.04 0.14 0.01 0.01 0.33 0.03 -0.01 -0.16 -0.02 15 1 0.27 -0.21 -0.01 -0.29 0.16 0.01 0.27 -0.13 0.00 28 29 30 A A A Frequencies -- 1463.9587 1526.7190 1625.4112 Red. masses -- 2.1932 2.2090 5.2204 Frc consts -- 2.7693 3.0336 8.1261 IR Inten -- 29.1670 2.1566 5.6650 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 -0.01 0.18 -0.09 -0.01 0.07 -0.22 -0.02 2 6 -0.06 0.09 0.01 -0.10 -0.07 -0.01 0.00 0.35 0.04 3 7 0.17 0.05 0.01 0.04 0.08 0.01 -0.02 -0.14 -0.02 4 6 -0.06 -0.10 -0.01 0.09 -0.05 -0.01 -0.11 0.17 0.02 5 6 -0.04 0.18 0.02 -0.12 -0.06 0.00 -0.02 -0.29 -0.03 6 6 0.04 -0.04 0.00 -0.01 0.10 0.01 0.11 0.19 0.02 7 1 -0.25 -0.21 -0.01 -0.26 -0.01 0.00 -0.30 -0.02 0.00 8 6 -0.02 0.00 -0.01 0.05 0.02 0.00 0.05 -0.03 0.02 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 -0.01 -0.12 0.05 0.00 -0.01 0.00 11 1 0.01 0.00 -0.02 -0.07 -0.03 0.01 0.02 0.02 0.02 12 8 0.02 -0.02 0.01 -0.01 0.00 0.00 -0.03 0.04 -0.01 13 1 -0.32 0.03 0.01 -0.52 0.28 0.05 0.33 -0.06 -0.02 14 1 -0.16 -0.80 -0.09 -0.07 0.32 0.03 -0.12 -0.55 -0.05 15 1 -0.03 -0.08 -0.01 -0.47 0.35 0.02 -0.31 0.01 0.00 31 32 33 A A A Frequencies -- 1647.8320 1648.4067 1788.9787 Red. masses -- 1.4681 3.3717 8.4261 Frc consts -- 2.3486 5.3979 15.8886 IR Inten -- 73.6479 100.3734 270.4634 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.00 -0.19 0.05 0.00 0.00 -0.02 0.00 2 6 -0.03 -0.01 0.00 0.08 0.01 0.00 0.00 0.03 0.00 3 7 0.05 0.01 0.00 -0.12 -0.02 0.00 -0.02 -0.01 0.00 4 6 -0.06 0.02 0.00 0.19 -0.07 -0.01 0.02 0.02 0.00 5 6 0.04 0.00 0.00 -0.18 -0.01 0.00 0.02 -0.10 0.00 6 6 -0.09 -0.02 0.00 0.24 0.07 0.01 0.01 0.04 0.00 7 1 0.09 0.08 0.00 -0.27 -0.22 -0.02 -0.08 0.01 0.01 8 6 0.05 -0.02 0.02 0.07 -0.01 0.01 -0.27 0.59 -0.11 9 7 -0.06 -0.08 0.03 -0.05 -0.06 0.02 -0.01 -0.12 0.04 10 1 -0.03 0.56 -0.31 -0.02 0.39 -0.22 0.02 0.53 -0.22 11 1 0.67 0.22 -0.14 0.50 0.17 -0.11 0.17 -0.09 -0.10 12 8 -0.02 0.04 -0.01 -0.02 0.02 -0.01 0.18 -0.34 0.07 13 1 0.03 -0.03 0.01 -0.31 0.18 0.04 0.01 0.04 0.01 14 1 -0.03 0.03 0.00 0.07 -0.04 0.00 0.00 -0.02 0.00 15 1 -0.04 0.07 0.00 0.11 -0.17 -0.01 -0.05 0.01 0.00 34 35 36 A A A Frequencies -- 3167.0438 3177.9749 3210.2204 Red. masses -- 1.0891 1.0898 1.0917 Frc consts -- 6.4364 6.4849 6.6287 IR Inten -- 27.8227 15.8368 13.0209 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.02 0.00 0.04 0.07 0.01 2 6 -0.01 0.00 0.00 -0.08 0.01 0.00 0.02 -0.01 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 -0.08 -0.01 0.01 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 7 1 0.00 0.00 0.00 -0.02 0.03 0.00 -0.17 0.32 0.03 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.48 0.85 0.13 -0.07 -0.12 -0.02 0.01 0.03 0.00 14 1 0.15 -0.02 0.00 0.95 -0.10 0.01 -0.25 0.03 0.00 15 1 0.00 0.00 0.00 -0.15 -0.21 -0.02 -0.50 -0.73 -0.08 37 38 39 A A A Frequencies -- 3229.3871 3582.4183 3701.9807 Red. masses -- 1.0944 1.0460 1.1029 Frc consts -- 6.7246 7.9095 8.9056 IR Inten -- 4.5415 39.1972 30.1041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 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 6 0.04 -0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.44 0.81 0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 -0.03 -0.03 0.03 0.07 -0.05 0.02 10 1 0.00 0.00 0.00 0.74 -0.08 -0.07 -0.65 0.06 0.07 11 1 0.00 0.00 0.00 -0.29 0.51 -0.30 -0.32 0.58 -0.35 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.20 0.29 0.03 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 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 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 Molecular mass: 122.04801 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 465.093651468.520281913.10032 X 0.99923 0.03902 -0.00392 Y -0.03902 0.99924 -0.00058 Z 0.00390 0.00073 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.18623 0.05898 0.04527 Rotational constants (GHZ): 3.88038 1.22895 0.94336 Zero-point vibrational energy 305056.3 (Joules/Mol) 72.91020 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.42 223.55 308.22 541.92 556.19 (Kelvin) 569.93 608.32 716.52 816.40 890.37 929.81 1040.43 1081.71 1127.26 1219.57 1368.58 1422.39 1457.88 1496.77 1535.16 1584.97 1640.62 1675.75 1781.67 1889.04 1977.89 1992.44 2106.31 2196.61 2338.60 2370.86 2371.69 2573.94 4556.66 4572.39 4618.79 4646.36 5154.29 5326.32 Zero-point correction= 0.116190 (Hartree/Particle) Thermal correction to Energy= 0.123596 Thermal correction to Enthalpy= 0.124541 Thermal correction to Gibbs Free Energy= 0.083934 Sum of electronic and zero-point Energies= -416.870632 Sum of electronic and thermal Energies= -416.863225 Sum of electronic and thermal Enthalpies= -416.862281 Sum of electronic and thermal Free Energies= -416.902887 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 77.558 28.075 85.463 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.312 Rotational 0.889 2.981 28.659 Vibrational 75.780 22.113 16.491 Vibration 1 0.597 1.971 4.301 Vibration 2 0.620 1.897 2.605 Vibration 3 0.644 1.819 2.007 Vibration 4 0.747 1.520 1.053 Vibration 5 0.755 1.499 1.013 Vibration 6 0.763 1.478 0.977 Vibration 7 0.785 1.421 0.882 Vibration 8 0.853 1.254 0.663 Vibration 9 0.923 1.102 0.509 Vibration 10 0.979 0.992 0.418 Q Log10(Q) Ln(Q) Total Bot 0.247119D-38 -38.607093 -88.896117 Total V=0 0.686101D+15 14.836388 34.162046 Vib (Bot) 0.113954D-51 -51.943270 -119.603799 Vib (Bot) 1 0.317853D+01 0.502227 1.156420 Vib (Bot) 2 0.130298D+01 0.114939 0.264657 Vib (Bot) 3 0.925558D+00 -0.033596 -0.077358 Vib (Bot) 4 0.481149D+00 -0.317720 -0.731578 Vib (Bot) 5 0.465553D+00 -0.332030 -0.764528 Vib (Bot) 6 0.451230D+00 -0.345602 -0.795778 Vib (Bot) 7 0.414406D+00 -0.382574 -0.880909 Vib (Bot) 8 0.330604D+00 -0.480692 -1.106834 Vib (Bot) 9 0.271924D+00 -0.565552 -1.302232 Vib (Bot) 10 0.236606D+00 -0.625974 -1.441358 Vib (V=0) 0.316382D+02 1.500211 3.454364 Vib (V=0) 1 0.371762D+01 0.570265 1.313084 Vib (V=0) 2 0.189562D+01 0.277752 0.639548 Vib (V=0) 3 0.155198D+01 0.190886 0.439530 Vib (V=0) 4 0.119391D+01 0.076970 0.177230 Vib (V=0) 5 0.118318D+01 0.073052 0.168209 Vib (V=0) 6 0.117350D+01 0.069485 0.159995 Vib (V=0) 7 0.114941D+01 0.060475 0.139248 Vib (V=0) 8 0.109942D+01 0.041162 0.094779 Vib (V=0) 9 0.106916D+01 0.029043 0.066873 Vib (V=0) 10 0.105316D+01 0.022493 0.051792 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.529970D+08 7.724251 17.785746 Rotational 0.409190D+06 5.611925 12.921936 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007936 0.000001502 -0.000013753 2 6 0.000009521 0.000009934 0.000012649 3 7 -0.000020401 0.000000492 -0.000001488 4 6 0.000018362 -0.000023134 -0.000001835 5 6 0.000018738 0.000008117 -0.000005492 6 6 -0.000017948 0.000002728 0.000002573 7 1 0.000001708 0.000006813 -0.000001779 8 6 -0.000035759 -0.000003749 -0.000002034 9 7 0.000012629 0.000000910 0.000004727 10 1 0.000001638 -0.000000311 -0.000006369 11 1 -0.000001743 -0.000012785 0.000016046 12 8 0.000007652 0.000007924 0.000001825 13 1 -0.000000367 -0.000001227 -0.000003485 14 1 -0.000001540 -0.000004892 -0.000001621 15 1 -0.000000427 0.000007678 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035759 RMS 0.000010443 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019720 RMS 0.000006013 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 --- 0.00420 0.00662 0.01456 0.01652 0.01775 Eigenvalues --- 0.02047 0.02460 0.02771 0.03020 0.03520 Eigenvalues --- 0.03899 0.05150 0.10862 0.11647 0.11892 Eigenvalues --- 0.12098 0.13347 0.13660 0.18852 0.19856 Eigenvalues --- 0.21309 0.22176 0.23398 0.25769 0.28984 Eigenvalues --- 0.34451 0.35454 0.36000 0.36397 0.37130 Eigenvalues --- 0.42465 0.44111 0.44578 0.46952 0.47274 Eigenvalues --- 0.47896 0.50928 0.55527 0.83481 Angle between quadratic step and forces= 50.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64049 0.00001 0.00000 0.00003 0.00003 2.64053 R2 2.62692 -0.00001 0.00000 -0.00003 -0.00003 2.62688 R3 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 R4 2.52987 -0.00001 0.00000 -0.00004 -0.00004 2.52983 R5 2.05747 0.00000 0.00000 0.00000 0.00000 2.05747 R6 2.52713 0.00001 0.00000 0.00003 0.00003 2.52716 R7 2.64769 -0.00001 0.00000 -0.00002 -0.00002 2.64768 R8 2.05842 0.00000 0.00000 -0.00001 -0.00001 2.05841 R9 2.64447 0.00001 0.00000 0.00003 0.00003 2.64450 R10 2.83879 -0.00002 0.00000 -0.00009 -0.00009 2.83871 R11 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R12 2.59538 0.00002 0.00000 0.00006 0.00006 2.59544 R13 2.31377 0.00000 0.00000 0.00000 0.00000 2.31377 R14 1.91151 0.00000 0.00000 0.00001 0.00001 1.91152 R15 1.90777 0.00002 0.00000 0.00004 0.00004 1.90780 A1 2.06733 0.00000 0.00000 0.00000 0.00000 2.06733 A2 2.10053 0.00000 0.00000 -0.00002 -0.00002 2.10051 A3 2.11533 0.00000 0.00000 0.00002 0.00002 2.11535 A4 2.15828 0.00000 0.00000 0.00001 0.00001 2.15829 A5 2.10168 0.00000 0.00000 -0.00003 -0.00003 2.10165 A6 2.02321 0.00000 0.00000 0.00002 0.00002 2.02323 A7 2.04488 0.00000 0.00000 0.00000 0.00000 2.04488 A8 2.16514 0.00000 0.00000 -0.00001 -0.00001 2.16513 A9 2.01182 0.00000 0.00000 0.00002 0.00002 2.01184 A10 2.10584 0.00000 0.00000 -0.00002 -0.00002 2.10582 A11 2.05424 0.00000 0.00000 0.00001 0.00001 2.05425 A12 2.16760 -0.00001 0.00000 -0.00006 -0.00006 2.16753 A13 2.06107 0.00001 0.00000 0.00005 0.00005 2.06112 A14 2.07613 0.00000 0.00000 -0.00001 -0.00001 2.07613 A15 2.13363 0.00000 0.00000 0.00002 0.00002 2.13364 A16 2.07343 0.00000 0.00000 -0.00001 -0.00001 2.07341 A17 2.03112 0.00000 0.00000 0.00000 0.00000 2.03112 A18 2.12177 0.00001 0.00000 0.00004 0.00004 2.12181 A19 2.13004 0.00000 0.00000 -0.00005 -0.00005 2.12999 A20 2.01553 -0.00001 0.00000 -0.00008 -0.00008 2.01545 A21 2.10867 0.00000 0.00000 0.00004 0.00004 2.10871 A22 2.03545 0.00000 0.00000 0.00003 0.00003 2.03548 D1 0.01334 0.00000 0.00000 -0.00004 -0.00004 0.01330 D2 -3.13486 0.00000 0.00000 0.00005 0.00005 -3.13482 D3 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12735 D4 0.00764 0.00000 0.00000 0.00008 0.00008 0.00772 D5 0.00781 0.00000 0.00000 0.00002 0.00002 0.00783 D6 -3.13219 0.00000 0.00000 0.00003 0.00003 -3.13216 D7 -3.13470 0.00000 0.00000 -0.00002 -0.00002 -3.13471 D8 0.00849 0.00000 0.00000 0.00000 0.00000 0.00849 D9 -0.01446 0.00000 0.00000 -0.00001 -0.00001 -0.01447 D10 3.13348 0.00000 0.00000 -0.00009 -0.00009 3.13338 D11 -0.00573 0.00000 0.00000 0.00009 0.00009 -0.00565 D12 3.10590 0.00000 0.00000 -0.00012 -0.00012 3.10579 D13 0.02582 0.00000 0.00000 -0.00011 -0.00011 0.02571 D14 3.14131 0.00000 0.00000 -0.00013 -0.00013 3.14117 D15 -3.08428 0.00000 0.00000 0.00011 0.00011 -3.08418 D16 0.03121 0.00000 0.00000 0.00008 0.00008 0.03129 D17 -0.02576 0.00000 0.00000 0.00005 0.00005 -0.02571 D18 3.11429 0.00000 0.00000 0.00004 0.00004 3.11433 D19 3.14030 0.00000 0.00000 0.00008 0.00008 3.14038 D20 -0.00283 0.00000 0.00000 0.00006 0.00006 -0.00277 D21 0.29395 0.00000 0.00000 -0.00007 -0.00007 0.29389 D22 -2.82374 0.00000 0.00000 0.00004 0.00004 -2.82370 D23 -2.87384 0.00000 0.00000 -0.00009 -0.00009 -2.87393 D24 0.29165 0.00000 0.00000 0.00002 0.00002 0.29167 D25 3.01151 0.00000 0.00000 0.00011 0.00011 3.01162 D26 0.40088 0.00000 0.00000 0.00012 0.00012 0.40100 D27 -0.15411 0.00000 0.00000 0.00000 0.00000 -0.15410 D28 -2.76473 0.00000 0.00000 0.00001 0.00001 -2.76472 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000316 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-6.609076D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3973 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3901 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0859 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3387 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3373 -DE/DX = 0.0 ! ! R7 R(4,5) 1.4011 -DE/DX = 0.0 ! ! R8 R(4,13) 1.0893 -DE/DX = 0.0 ! ! R9 R(5,6) 1.3994 -DE/DX = 0.0 ! ! R10 R(5,8) 1.5022 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0853 -DE/DX = 0.0 ! ! R12 R(8,9) 1.3734 -DE/DX = 0.0 ! ! R13 R(8,12) 1.2244 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0115 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0095 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.4491 -DE/DX = 0.0 ! ! A2 A(2,1,15) 120.3515 -DE/DX = 0.0 ! ! A3 A(6,1,15) 121.1993 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.6601 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.4175 -DE/DX = 0.0 ! ! A6 A(3,2,14) 115.9214 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.163 -DE/DX = 0.0 ! ! A8 A(3,4,5) 124.0534 -DE/DX = 0.0 ! ! A9 A(3,4,13) 115.2685 -DE/DX = 0.0 ! ! A10 A(5,4,13) 120.6557 -DE/DX = 0.0 ! ! A11 A(4,5,6) 117.6993 -DE/DX = 0.0 ! ! A12 A(4,5,8) 124.1942 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.0903 -DE/DX = 0.0 ! ! A14 A(1,6,5) 118.9536 -DE/DX = 0.0 ! ! A15 A(1,6,7) 122.2478 -DE/DX = 0.0 ! ! A16 A(5,6,7) 118.7986 -DE/DX = 0.0 ! ! A17 A(5,8,9) 116.3746 -DE/DX = 0.0 ! ! A18 A(5,8,12) 121.5683 -DE/DX = 0.0 ! ! A19 A(9,8,12) 122.0424 -DE/DX = 0.0 ! ! A20 A(8,9,10) 115.4814 -DE/DX = 0.0 ! ! A21 A(8,9,11) 120.8181 -DE/DX = 0.0 ! ! A22 A(10,9,11) 116.6227 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.7645 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -179.6145 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -179.1835 -DE/DX = 0.0 ! ! D4 D(15,1,2,14) 0.4375 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.4476 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.4611 -DE/DX = 0.0 ! ! D7 D(15,1,6,5) -179.6048 -DE/DX = 0.0 ! ! D8 D(15,1,6,7) 0.4864 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.8282 -DE/DX = 0.0 ! ! D10 D(14,2,3,4) 179.5352 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -0.3285 -DE/DX = 0.0 ! ! D12 D(2,3,4,13) 177.9551 -DE/DX = 0.0 ! ! D13 D(3,4,5,6) 1.4792 -DE/DX = 0.0 ! ! D14 D(3,4,5,8) 179.9836 -DE/DX = 0.0 ! ! D15 D(13,4,5,6) -176.7164 -DE/DX = 0.0 ! ! D16 D(13,4,5,8) 1.7879 -DE/DX = 0.0 ! ! D17 D(4,5,6,1) -1.4762 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 178.4357 -DE/DX = 0.0 ! ! D19 D(8,5,6,1) 179.9261 -DE/DX = 0.0 ! ! D20 D(8,5,6,7) -0.162 -DE/DX = 0.0 ! ! D21 D(4,5,8,9) 16.8422 -DE/DX = 0.0 ! ! D22 D(4,5,8,12) -161.7885 -DE/DX = 0.0 ! ! D23 D(6,5,8,9) -164.6589 -DE/DX = 0.0 ! ! D24 D(6,5,8,12) 16.7104 -DE/DX = 0.0 ! ! D25 D(5,8,9,10) 172.5466 -DE/DX = 0.0 ! ! D26 D(5,8,9,11) 22.9687 -DE/DX = 0.0 ! ! D27 D(12,8,9,10) -8.8296 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 6 minutes 56.6 seconds. File lengths (MBytes): RWF= 44 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Jul 5 14:43:59 2017.