Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/138611/Gau-16076.inp" -scrdir="/scratch/webmo-13362/138611/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 16077. 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 6-Jul-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------- #N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity ---------------------------------------------------------------- 1/14=-1,18=120,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=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; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- C6H6ON2 Cs ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 4 D2 0 C 5 B5 4 A4 3 D3 0 N 4 B6 3 A5 6 D4 0 C 3 B7 2 A6 4 D5 0 H 8 B8 3 A7 5 D6 0 H 1 B9 2 A8 9 D7 0 H 1 B10 2 A9 10 D8 0 O 2 B11 1 A10 3 D9 0 H 4 B12 3 A11 7 D10 0 H 6 B13 5 A12 7 D11 0 H 5 B14 6 A13 8 D12 0 Variables: B1 1.36537 B2 1.50542 B3 1.40114 B4 4.85743 B5 1.39639 B6 1.33663 B7 1.39973 B8 1.08505 B9 1.00965 B10 1.00696 B11 1.2259 B12 1.08982 B13 1.0887 B14 1.08588 A1 117.31499 A2 125.30824 A3 31.67788 A4 56.97121 A5 124.23799 A6 117.30038 A7 118.49809 A8 117.24063 A9 124.17206 A10 121.59296 A11 121.30887 A12 120.52473 A13 120.39929 D1 0. D2 0. D3 180. D4 0. D5 180. D6 180. D7 180. D8 180. D9 180. D10 180. D11 180. D12 180. The following ModRedundant input section has been read: D 1 2 3 4 S 72 5.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3654 estimate D2E/DX2 ! ! R2 R(1,10) 1.0097 estimate D2E/DX2 ! ! R3 R(1,11) 1.007 estimate D2E/DX2 ! ! R4 R(2,3) 1.5054 estimate D2E/DX2 ! ! R5 R(2,12) 1.2259 estimate D2E/DX2 ! ! R6 R(3,4) 1.4011 estimate D2E/DX2 ! ! R7 R(3,8) 1.3997 estimate D2E/DX2 ! ! R8 R(4,7) 1.3366 estimate D2E/DX2 ! ! R9 R(4,13) 1.0898 estimate D2E/DX2 ! ! R10 R(5,6) 1.3964 estimate D2E/DX2 ! ! R11 R(5,8) 1.3901 estimate D2E/DX2 ! ! R12 R(5,15) 1.0859 estimate D2E/DX2 ! ! R13 R(6,7) 1.339 estimate D2E/DX2 ! ! R14 R(6,14) 1.0887 estimate D2E/DX2 ! ! R15 R(8,9) 1.085 estimate D2E/DX2 ! ! A1 A(2,1,10) 117.2406 estimate D2E/DX2 ! ! A2 A(2,1,11) 124.1721 estimate D2E/DX2 ! ! A3 A(10,1,11) 118.5873 estimate D2E/DX2 ! ! A4 A(1,2,3) 117.315 estimate D2E/DX2 ! ! A5 A(1,2,12) 121.593 estimate D2E/DX2 ! ! A6 A(3,2,12) 121.092 estimate D2E/DX2 ! ! A7 A(2,3,4) 125.3082 estimate D2E/DX2 ! ! A8 A(2,3,8) 117.3004 estimate D2E/DX2 ! ! A9 A(4,3,8) 117.3914 estimate D2E/DX2 ! ! A10 A(3,4,7) 124.238 estimate D2E/DX2 ! ! A11 A(3,4,13) 121.3089 estimate D2E/DX2 ! ! A12 A(7,4,13) 114.4531 estimate D2E/DX2 ! ! A13 A(6,5,8) 118.4387 estimate D2E/DX2 ! ! A14 A(6,5,15) 120.3993 estimate D2E/DX2 ! ! A15 A(8,5,15) 121.1621 estimate D2E/DX2 ! ! A16 A(5,6,7) 123.5569 estimate D2E/DX2 ! ! A17 A(5,6,14) 120.5247 estimate D2E/DX2 ! ! A18 A(7,6,14) 115.9184 estimate D2E/DX2 ! ! A19 A(4,7,6) 117.206 estimate D2E/DX2 ! ! A20 A(3,8,5) 119.1691 estimate D2E/DX2 ! ! A21 A(3,8,9) 118.4981 estimate D2E/DX2 ! ! A22 A(5,8,9) 122.3328 estimate D2E/DX2 ! ! D1 D(10,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(10,1,2,12) 0.0 estimate D2E/DX2 ! ! D3 D(11,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(11,1,2,12) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 0.0 Scan ! ! D6 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D7 D(12,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(12,2,3,8) 0.0 estimate D2E/DX2 ! ! D9 D(2,3,4,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,3,4,13) 0.0 estimate D2E/DX2 ! ! D11 D(8,3,4,7) 0.0 estimate D2E/DX2 ! ! D12 D(8,3,4,13) 180.0 estimate D2E/DX2 ! ! D13 D(2,3,8,5) 180.0 estimate D2E/DX2 ! ! D14 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D15 D(4,3,8,5) 0.0 estimate D2E/DX2 ! ! D16 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D17 D(3,4,7,6) 0.0 estimate D2E/DX2 ! ! D18 D(13,4,7,6) 180.0 estimate D2E/DX2 ! ! D19 D(8,5,6,7) 0.0 estimate D2E/DX2 ! ! D20 D(8,5,6,14) 180.0 estimate D2E/DX2 ! ! D21 D(15,5,6,7) 180.0 estimate D2E/DX2 ! ! D22 D(15,5,6,14) 0.0 estimate D2E/DX2 ! ! D23 D(6,5,8,3) 0.0 estimate D2E/DX2 ! ! D24 D(6,5,8,9) 180.0 estimate D2E/DX2 ! ! D25 D(15,5,8,3) 180.0 estimate D2E/DX2 ! ! D26 D(15,5,8,9) 0.0 estimate D2E/DX2 ! ! D27 D(5,6,7,4) 0.0 estimate D2E/DX2 ! ! D28 D(14,6,7,4) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of optimizations in scan= 73 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 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.365369 3 6 0 1.337565 0.000000 2.056181 4 6 0 2.581781 0.000000 1.411881 5 6 0 2.550846 0.000000 4.133741 6 6 0 3.730150 0.000000 3.385977 7 7 0 3.757705 0.000000 2.047310 8 6 0 1.337208 0.000000 3.455914 9 1 0 0.383503 0.000000 3.973378 10 1 0 -0.897674 0.000000 -0.462147 11 1 0 0.833116 0.000000 -0.565592 12 8 0 -1.044214 0.000000 2.007597 13 1 0 2.656515 0.000000 0.324622 14 1 0 4.699343 0.000000 3.881888 15 1 0 2.588333 0.000000 5.218970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.365369 0.000000 3 C 2.452950 1.505424 0.000000 4 C 2.942618 2.582200 1.401140 0.000000 5 C 4.857430 3.764399 2.405889 2.722035 0.000000 6 C 5.037744 4.242273 2.737301 2.283814 1.396391 7 N 4.279232 3.819083 2.420156 1.336625 2.410332 8 C 3.705600 2.481634 1.399733 2.393122 1.390096 9 H 3.991843 2.636055 2.141467 3.375454 2.173268 10 H 1.009652 2.036082 3.367235 3.952036 5.745822 11 H 1.006964 2.103019 2.669862 2.639740 5.003431 12 O 2.262925 1.225904 2.382275 3.674605 4.176715 13 H 2.676275 2.853108 2.176678 1.089825 3.810584 14 H 6.095316 5.330731 3.825540 3.253460 2.163208 15 H 5.825557 4.642166 3.401125 3.807094 1.085876 6 7 8 9 10 6 C 0.000000 7 N 1.338951 0.000000 8 C 2.393963 2.800531 0.000000 9 H 3.397806 3.885226 1.085045 0.000000 10 H 6.018705 5.288660 4.510643 4.616849 0.000000 11 H 4.899765 3.921795 4.052976 4.561184 1.733879 12 O 4.969355 4.802084 2.787256 2.429541 2.474087 13 H 3.244162 2.044572 3.397876 4.298838 3.640228 14 H 1.088698 2.062125 3.389012 4.316810 7.085001 15 H 2.159539 3.380364 2.161869 2.532345 6.665382 11 12 13 14 15 11 H 0.000000 12 O 3.185227 0.000000 13 H 2.029104 4.065440 0.000000 14 H 5.893029 6.041640 4.102108 0.000000 15 H 6.044992 4.848537 4.894823 2.498830 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group CS[SG(C6H6N2O)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 3.8952896 1.2314119 0.9356320 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1946750198 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.59D-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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986249220 A.U. after 16 cycles NFock= 16 Conv=0.28D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.11684 -14.36525 -14.34043 -10.29962 -10.23938 Alpha occ. eigenvalues -- -10.23401 -10.21490 -10.21406 -10.20768 -1.03681 Alpha occ. eigenvalues -- -0.95118 -0.91056 -0.81505 -0.77645 -0.66442 Alpha occ. eigenvalues -- -0.63976 -0.59632 -0.56242 -0.52407 -0.50425 Alpha occ. eigenvalues -- -0.47718 -0.44659 -0.42789 -0.41815 -0.40153 Alpha occ. eigenvalues -- -0.39270 -0.37903 -0.29393 -0.27234 -0.27230 Alpha occ. eigenvalues -- -0.27133 -0.25423 Alpha virt. eigenvalues -- -0.04870 -0.02847 0.05659 0.05953 0.10756 Alpha virt. eigenvalues -- 0.11573 0.15481 0.16125 0.17325 0.19100 Alpha virt. eigenvalues -- 0.23142 0.24938 0.28809 0.29137 0.33052 Alpha virt. eigenvalues -- 0.35592 0.42335 0.44748 0.45615 0.49726 Alpha virt. eigenvalues -- 0.54369 0.54725 0.56090 0.58212 0.58376 Alpha virt. eigenvalues -- 0.58855 0.61120 0.62714 0.62974 0.64554 Alpha virt. eigenvalues -- 0.65705 0.66202 0.69670 0.72747 0.75073 Alpha virt. eigenvalues -- 0.79926 0.80949 0.82511 0.83452 0.85939 Alpha virt. eigenvalues -- 0.86259 0.86519 0.88164 0.90430 0.95266 Alpha virt. eigenvalues -- 0.96904 0.98000 1.03528 1.04446 1.05767 Alpha virt. eigenvalues -- 1.08943 1.15488 1.18446 1.23408 1.24544 Alpha virt. eigenvalues -- 1.26536 1.28208 1.37719 1.39704 1.39896 Alpha virt. eigenvalues -- 1.41288 1.45156 1.47345 1.48034 1.49480 Alpha virt. eigenvalues -- 1.50943 1.62533 1.65622 1.70503 1.76839 Alpha virt. eigenvalues -- 1.78319 1.79603 1.82915 1.85191 1.88161 Alpha virt. eigenvalues -- 1.89994 1.94229 2.01433 2.04584 2.10238 Alpha virt. eigenvalues -- 2.11008 2.13838 2.16336 2.18272 2.19638 Alpha virt. eigenvalues -- 2.23296 2.24056 2.30706 2.35373 2.36131 Alpha virt. eigenvalues -- 2.45666 2.46137 2.52346 2.58461 2.61514 Alpha virt. eigenvalues -- 2.61641 2.67007 2.70056 2.73166 2.77311 Alpha virt. eigenvalues -- 2.80898 2.90765 2.98295 3.05734 3.15872 Alpha virt. eigenvalues -- 3.39478 3.81847 4.01221 4.05567 4.11325 Alpha virt. eigenvalues -- 4.14477 4.21327 4.34656 4.48186 4.66474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.153854 0.253808 -0.103867 -0.009484 -0.000139 0.000000 2 C 0.253808 4.387118 0.251838 -0.021328 0.008800 0.000062 3 C -0.103867 0.251838 5.122692 0.427501 -0.017778 -0.037368 4 C -0.009484 -0.021328 0.427501 4.955726 -0.040098 -0.079609 5 C -0.000139 0.008800 -0.017778 -0.040098 5.002828 0.491926 6 C 0.000000 0.000062 -0.037368 -0.079609 0.491926 4.784234 7 N -0.000026 0.004010 -0.008916 0.461849 -0.024600 0.471033 8 C 0.008448 -0.038048 0.499275 -0.072203 0.474283 -0.026799 9 H 0.000685 -0.009898 -0.044577 0.005760 -0.044520 0.004233 10 H 0.287778 -0.003408 0.007500 -0.000100 0.000001 0.000000 11 H 0.287070 -0.004584 -0.004468 0.004945 -0.000008 0.000010 12 O -0.107684 0.617134 -0.100180 0.003081 0.001103 -0.000020 13 H 0.001650 -0.005211 -0.068840 0.366122 0.000134 0.005838 14 H 0.000000 0.000015 0.000625 0.005535 -0.062457 0.377822 15 H 0.000001 -0.000059 0.004543 0.000420 0.353529 -0.036795 7 8 9 10 11 12 1 N -0.000026 0.008448 0.000685 0.287778 0.287070 -0.107684 2 C 0.004010 -0.038048 -0.009898 -0.003408 -0.004584 0.617134 3 C -0.008916 0.499275 -0.044577 0.007500 -0.004468 -0.100180 4 C 0.461849 -0.072203 0.005760 -0.000100 0.004945 0.003081 5 C -0.024600 0.474283 -0.044520 0.000001 -0.000008 0.001103 6 C 0.471033 -0.026799 0.004233 0.000000 0.000010 -0.000020 7 N 6.660845 -0.051668 -0.000307 0.000002 0.000048 -0.000028 8 C -0.051668 5.005423 0.360428 -0.000171 -0.000525 0.001235 9 H -0.000307 0.360428 0.533489 -0.000023 -0.000041 0.017716 10 H 0.000002 -0.000171 -0.000023 0.372437 -0.019670 0.007693 11 H 0.000048 -0.000525 -0.000041 -0.019670 0.379958 0.003596 12 O -0.000028 0.001235 0.017716 0.007693 0.003596 8.067644 13 H -0.050594 0.004566 -0.000156 -0.000053 0.008136 -0.000067 14 H -0.052508 0.003070 -0.000149 0.000000 0.000000 0.000000 15 H 0.004679 -0.040205 -0.004931 0.000000 0.000000 -0.000001 13 14 15 1 N 0.001650 0.000000 0.000001 2 C -0.005211 0.000015 -0.000059 3 C -0.068840 0.000625 0.004543 4 C 0.366122 0.005535 0.000420 5 C 0.000134 -0.062457 0.353529 6 C 0.005838 0.377822 -0.036795 7 N -0.050594 -0.052508 0.004679 8 C 0.004566 0.003070 -0.040205 9 H -0.000156 -0.000149 -0.004931 10 H -0.000053 0.000000 0.000000 11 H 0.008136 0.000000 0.000000 12 O -0.000067 0.000000 -0.000001 13 H 0.612414 -0.000196 0.000027 14 H -0.000196 0.580375 -0.001818 15 H 0.000027 -0.001818 0.574193 Mulliken charges: 1 1 N -0.772096 2 C 0.559751 3 C 0.072020 4 C -0.008117 5 C -0.143004 6 C 0.045432 7 N -0.413820 8 C -0.127111 9 H 0.182291 10 H 0.348013 11 H 0.345532 12 O -0.511222 13 H 0.126231 14 H 0.149685 15 H 0.146415 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.078552 2 C 0.559751 3 C 0.072020 4 C 0.118113 5 C 0.003411 6 C 0.195117 7 N -0.413820 8 C 0.055181 12 O -0.511222 Electronic spatial extent (au): = 2759.3054 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8336 Y= 0.0000 Z= -1.1926 Tot= 1.4551 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.3604 YY= -53.1206 ZZ= -41.4685 XY= 0.0000 XZ= 7.3315 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3772 YY= -2.1374 ZZ= 9.5147 XY= 0.0000 XZ= 7.3315 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -274.6523 YYY= 0.0000 ZZZ= -273.6275 XYY= -85.4704 XXY= 0.0000 XXZ= -107.8000 XZZ= -39.4579 YZZ= 0.0000 YYZ= -116.2766 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1795.2614 YYYY= -50.0823 ZZZZ= -1708.1138 XXXY= 0.0000 XXXZ= -634.8205 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -486.8063 ZZZY= 0.0000 XXYY= -294.7104 XXZZ= -501.0596 YYZZ= -369.0666 XXYZ= 0.0000 YYXZ= -242.6764 ZZXY= 0.0000 N-N= 4.071946750198D+02 E-N=-1.785167513903D+03 KE= 4.131038582615D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000020414 0.000000000 0.000037680 2 6 -0.000081594 0.000000000 -0.000130336 3 6 0.000128383 0.000000000 0.000039209 4 6 -0.000093543 0.000000000 -0.000042047 5 6 -0.000113581 0.000000000 0.000016362 6 6 0.000078472 0.000000000 -0.000132039 7 7 0.000008781 0.000000000 0.000083505 8 6 0.000041366 0.000000000 0.000040272 9 1 -0.000005736 0.000000000 -0.000034016 10 1 0.000019722 0.000000000 -0.000018236 11 1 -0.000015117 0.000000000 0.000025126 12 8 -0.000003405 0.000000000 0.000031014 13 1 0.000033464 0.000000000 0.000081123 14 1 0.000003459 0.000000000 0.000003209 15 1 0.000019744 0.000000000 -0.000000824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132039 RMS 0.000050116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114918 RMS 0.000028521 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 1 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01128 0.01569 0.02104 0.02150 0.02150 Eigenvalues --- 0.02150 0.02181 0.02188 0.02210 0.02262 Eigenvalues --- 0.02427 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.23194 0.23443 Eigenvalues --- 0.25000 0.25000 0.25000 0.31815 0.34833 Eigenvalues --- 0.34964 0.35294 0.35392 0.42024 0.44042 Eigenvalues --- 0.45848 0.46031 0.46485 0.46591 0.51877 Eigenvalues --- 0.55481 0.56869 0.928141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.68098854D-07 EMin= 1.12762660D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014511 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58017 -0.00004 0.00000 -0.00009 -0.00009 2.58009 R2 1.90797 -0.00001 0.00000 -0.00002 -0.00002 1.90795 R3 1.90289 -0.00003 0.00000 -0.00006 -0.00006 1.90283 R4 2.84484 0.00011 0.00000 0.00036 0.00036 2.84520 R5 2.31662 0.00002 0.00000 0.00002 0.00002 2.31664 R6 2.64777 -0.00005 0.00000 -0.00011 -0.00011 2.64767 R7 2.64511 -0.00001 0.00000 -0.00002 -0.00002 2.64509 R8 2.52586 0.00001 0.00000 0.00002 0.00002 2.52587 R9 2.05947 -0.00008 0.00000 -0.00023 -0.00023 2.05924 R10 2.63880 0.00008 0.00000 0.00017 0.00017 2.63896 R11 2.62690 -0.00003 0.00000 -0.00005 -0.00005 2.62685 R12 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R13 2.53025 -0.00010 0.00000 -0.00017 -0.00017 2.53008 R14 2.05734 0.00000 0.00000 0.00001 0.00001 2.05735 R15 2.05044 -0.00001 0.00000 -0.00003 -0.00003 2.05041 A1 2.04623 0.00004 0.00000 0.00025 0.00025 2.04648 A2 2.16721 -0.00003 0.00000 -0.00020 -0.00020 2.16701 A3 2.06974 -0.00001 0.00000 -0.00005 -0.00005 2.06969 A4 2.04753 0.00000 0.00000 0.00000 0.00000 2.04753 A5 2.12220 0.00003 0.00000 0.00012 0.00012 2.12231 A6 2.11345 -0.00003 0.00000 -0.00011 -0.00011 2.11334 A7 2.18704 0.00002 0.00000 0.00007 0.00007 2.18711 A8 2.04728 -0.00001 0.00000 -0.00003 -0.00003 2.04725 A9 2.04887 -0.00001 0.00000 -0.00004 -0.00004 2.04883 A10 2.16836 0.00002 0.00000 0.00006 0.00006 2.16842 A11 2.11724 0.00003 0.00000 0.00022 0.00022 2.11746 A12 1.99758 -0.00005 0.00000 -0.00028 -0.00028 1.99730 A13 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 A14 2.10136 -0.00002 0.00000 -0.00013 -0.00013 2.10124 A15 2.11468 0.00002 0.00000 0.00013 0.00013 2.11481 A16 2.15647 -0.00001 0.00000 -0.00005 -0.00005 2.15643 A17 2.10355 0.00000 0.00000 0.00002 0.00002 2.10357 A18 2.02316 0.00001 0.00000 0.00003 0.00003 2.02319 A19 2.04563 0.00001 0.00000 0.00001 0.00001 2.04564 A20 2.07989 0.00000 0.00000 0.00001 0.00001 2.07991 A21 2.06818 -0.00003 0.00000 -0.00021 -0.00021 2.06797 A22 2.13511 0.00003 0.00000 0.00020 0.00020 2.13531 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000553 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-8.404945D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3654 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0097 -DE/DX = 0.0 ! ! R3 R(1,11) 1.007 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5054 -DE/DX = 0.0001 ! ! R5 R(2,12) 1.2259 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4011 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3997 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3366 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0898 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.3964 -DE/DX = 0.0001 ! ! R11 R(5,8) 1.3901 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.339 -DE/DX = -0.0001 ! ! R14 R(6,14) 1.0887 -DE/DX = 0.0 ! ! R15 R(8,9) 1.085 -DE/DX = 0.0 ! ! A1 A(2,1,10) 117.2406 -DE/DX = 0.0 ! ! A2 A(2,1,11) 124.1721 -DE/DX = 0.0 ! ! A3 A(10,1,11) 118.5873 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.315 -DE/DX = 0.0 ! ! A5 A(1,2,12) 121.593 -DE/DX = 0.0 ! ! A6 A(3,2,12) 121.092 -DE/DX = 0.0 ! ! A7 A(2,3,4) 125.3082 -DE/DX = 0.0 ! ! A8 A(2,3,8) 117.3004 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.3914 -DE/DX = 0.0 ! ! A10 A(3,4,7) 124.238 -DE/DX = 0.0 ! ! A11 A(3,4,13) 121.3089 -DE/DX = 0.0 ! ! A12 A(7,4,13) 114.4531 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.4387 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.3993 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.1621 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.5569 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.5247 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.9184 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.206 -DE/DX = 0.0 ! ! A20 A(3,8,5) 119.1691 -DE/DX = 0.0 ! ! A21 A(3,8,9) 118.4981 -DE/DX = 0.0 ! ! A22 A(5,8,9) 122.3328 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(10,1,2,12) 0.0 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(11,1,2,12) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D7 D(12,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(12,2,3,8) 0.0 -DE/DX = 0.0 ! ! D9 D(2,3,4,7) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D11 D(8,3,4,7) 0.0 -DE/DX = 0.0 ! ! D12 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D13 D(2,3,8,5) 180.0 -DE/DX = 0.0 ! ! D14 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D15 D(4,3,8,5) 0.0 -DE/DX = 0.0 ! ! D16 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D17 D(3,4,7,6) 0.0 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 180.0 -DE/DX = 0.0 ! ! D19 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D20 D(8,5,6,14) 180.0 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) 180.0 -DE/DX = 0.0 ! ! D22 D(15,5,6,14) 0.0 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) 0.0 -DE/DX = 0.0 ! ! D24 D(6,5,8,9) 180.0 -DE/DX = 0.0 ! ! D25 D(15,5,8,3) 180.0 -DE/DX = 0.0 ! ! D26 D(15,5,8,9) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,4) 0.0 -DE/DX = 0.0 ! ! D28 D(14,6,7,4) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01245050 RMS(Int)= 0.00798161 Iteration 2 RMS(Cart)= 0.00019701 RMS(Int)= 0.00798091 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00798091 Iteration 1 RMS(Cart)= 0.00677052 RMS(Int)= 0.00433849 Iteration 2 RMS(Cart)= 0.00368234 RMS(Int)= 0.00484666 Iteration 3 RMS(Cart)= 0.00200219 RMS(Int)= 0.00547229 Iteration 4 RMS(Cart)= 0.00108842 RMS(Int)= 0.00588327 Iteration 5 RMS(Cart)= 0.00059161 RMS(Int)= 0.00612302 Iteration 6 RMS(Cart)= 0.00032155 RMS(Int)= 0.00625755 Iteration 7 RMS(Cart)= 0.00017476 RMS(Int)= 0.00633182 Iteration 8 RMS(Cart)= 0.00009498 RMS(Int)= 0.00637251 Iteration 9 RMS(Cart)= 0.00005162 RMS(Int)= 0.00639472 Iteration 10 RMS(Cart)= 0.00002805 RMS(Int)= 0.00640681 Iteration 11 RMS(Cart)= 0.00001525 RMS(Int)= 0.00641340 Iteration 12 RMS(Cart)= 0.00000829 RMS(Int)= 0.00641698 Iteration 13 RMS(Cart)= 0.00000450 RMS(Int)= 0.00641892 Iteration 14 RMS(Cart)= 0.00000245 RMS(Int)= 0.00641998 Iteration 15 RMS(Cart)= 0.00000133 RMS(Int)= 0.00642056 Iteration 16 RMS(Cart)= 0.00000072 RMS(Int)= 0.00642087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000894 -0.023798 0.000510 2 6 0 0.000419 0.033374 1.364740 3 6 0 1.337909 0.005020 2.055585 4 6 0 2.582405 0.024505 1.412122 5 6 0 2.550744 -0.013688 4.133501 6 6 0 3.730341 -0.003760 3.386186 7 7 0 3.758180 0.016992 2.047809 8 6 0 1.337363 -0.005861 3.455317 9 1 0 0.383440 -0.009800 3.972332 10 1 0 -0.898742 -0.026162 -0.461269 11 1 0 0.831627 -0.063254 -0.564646 12 8 0 -1.043800 0.055070 2.006646 13 1 0 2.657787 0.046304 0.325227 14 1 0 4.699397 -0.009028 3.882355 15 1 0 2.587999 -0.025913 5.218675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.365428 0.000000 3 C 2.452867 1.505639 0.000000 4 C 2.944218 2.582436 1.401141 0.000000 5 C 4.857218 3.764626 2.406045 2.721831 0.000000 6 C 5.038384 4.242633 2.737573 2.283743 1.396434 7 N 4.280623 3.819374 2.420313 1.336637 2.410177 8 C 3.704989 2.481828 1.399775 2.392843 1.390068 9 H 3.990398 2.635925 2.141296 3.375099 2.173292 10 H 1.009642 2.036258 3.367215 3.953549 5.745522 11 H 1.007001 2.103040 2.669568 2.642071 5.003040 12 O 2.262400 1.225932 2.382738 3.674746 4.177199 13 H 2.679355 2.853482 2.176677 1.089724 3.810250 14 H 6.096037 5.331095 3.825818 3.253433 2.163286 15 H 5.825085 4.642402 3.401297 3.806890 1.085882 6 7 8 9 10 6 C 0.000000 7 N 1.338827 0.000000 8 C 2.393978 2.800350 0.000000 9 H 3.397845 3.885019 1.085029 0.000000 10 H 6.019288 5.290015 4.510014 4.615309 0.000000 11 H 4.900526 3.923782 4.052057 4.559375 1.733852 12 O 4.969811 4.802308 2.787884 2.430050 2.473509 13 H 3.243817 2.044263 3.397603 4.298509 3.643176 14 H 1.088706 2.062068 3.389048 4.316895 7.085656 15 H 2.159503 3.380171 2.161925 2.532530 6.664768 11 12 13 14 15 11 H 0.000000 12 O 3.184772 0.000000 13 H 2.034389 4.065587 0.000000 14 H 5.893929 6.042078 4.101754 0.000000 15 H 6.044256 4.849088 4.894478 2.498807 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8962304 1.2308846 0.9356325 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1801408012 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.61D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.000527 0.024857 -0.000441 Rot= 0.999997 0.000596 0.000031 0.002377 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986128934 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000190741 0.001654561 -0.000102653 2 6 -0.000273874 -0.006826176 -0.000071011 3 6 0.000163112 0.003890101 0.000116195 4 6 -0.000096475 -0.000805279 -0.000142467 5 6 -0.000076019 -0.000173454 0.000026854 6 6 0.000040569 0.000133790 -0.000045617 7 7 0.000022714 -0.000044021 0.000037259 8 6 -0.000037466 -0.000635569 0.000022221 9 1 -0.000008430 0.000090413 0.000005604 10 1 0.000001816 0.000142355 -0.000007384 11 1 0.000007134 0.000012638 0.000047759 12 8 0.000113381 0.002386082 0.000126118 13 1 -0.000046346 0.000201610 -0.000016002 14 1 -0.000001795 -0.000033526 0.000006643 15 1 0.000000938 0.000006476 -0.000003520 ------------------------------------------------------------------- Cartesian Forces: Max 0.006826176 RMS 0.001261196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001531377 RMS 0.000422761 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01131 0.01572 0.02104 0.02150 0.02150 Eigenvalues --- 0.02150 0.02181 0.02188 0.02210 0.02262 Eigenvalues --- 0.02427 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.23194 0.23439 Eigenvalues --- 0.24975 0.24987 0.25000 0.31815 0.34833 Eigenvalues --- 0.34964 0.35294 0.35392 0.42023 0.44041 Eigenvalues --- 0.45848 0.46031 0.46485 0.46591 0.51877 Eigenvalues --- 0.55480 0.56869 0.928141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.39529816D-04 EMin= 1.13067326D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03236419 RMS(Int)= 0.00152802 Iteration 2 RMS(Cart)= 0.00186131 RMS(Int)= 0.00050304 Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00050303 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050303 Iteration 1 RMS(Cart)= 0.00001092 RMS(Int)= 0.00000698 Iteration 2 RMS(Cart)= 0.00000594 RMS(Int)= 0.00000779 Iteration 3 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000880 Iteration 4 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000946 Iteration 5 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58028 -0.00001 0.00000 -0.00003 -0.00003 2.58026 R2 1.90795 0.00000 0.00000 0.00000 0.00000 1.90795 R3 1.90296 -0.00002 0.00000 -0.00005 -0.00005 1.90291 R4 2.84525 -0.00008 0.00000 -0.00025 -0.00025 2.84499 R5 2.31668 0.00001 0.00000 0.00001 0.00001 2.31669 R6 2.64777 -0.00009 0.00000 -0.00020 -0.00019 2.64758 R7 2.64519 -0.00001 0.00000 -0.00003 -0.00002 2.64517 R8 2.52588 0.00003 0.00000 0.00006 0.00006 2.52594 R9 2.05928 0.00002 0.00000 0.00005 0.00005 2.05933 R10 2.63888 0.00008 0.00000 0.00019 0.00018 2.63906 R11 2.62685 -0.00003 0.00000 -0.00007 -0.00007 2.62677 R12 2.05202 0.00000 0.00000 -0.00001 -0.00001 2.05201 R13 2.53002 0.00002 0.00000 0.00005 0.00004 2.53006 R14 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R15 2.05041 0.00001 0.00000 0.00003 0.00003 2.05043 A1 2.04645 0.00003 0.00000 0.00017 0.00017 2.04662 A2 2.16709 -0.00006 0.00000 -0.00035 -0.00035 2.16674 A3 2.06964 0.00003 0.00000 0.00017 0.00017 2.06981 A4 2.04710 -0.00012 0.00000 0.00116 -0.00118 2.04593 A5 2.12124 0.00033 0.00000 0.00304 0.00070 2.12194 A6 2.11383 -0.00012 0.00000 0.00112 -0.00121 2.11261 A7 2.18711 -0.00019 0.00000 -0.00062 -0.00065 2.18645 A8 2.04724 0.00007 0.00000 0.00043 0.00039 2.04763 A9 2.04843 0.00013 0.00000 0.00057 0.00055 2.04899 A10 2.16859 -0.00006 0.00000 -0.00030 -0.00030 2.16829 A11 2.11738 -0.00002 0.00000 -0.00015 -0.00015 2.11722 A12 1.99722 0.00008 0.00000 0.00045 0.00045 1.99766 A13 2.06715 -0.00001 0.00000 -0.00004 -0.00004 2.06710 A14 2.10123 0.00001 0.00000 0.00001 0.00001 2.10124 A15 2.11481 0.00001 0.00000 0.00003 0.00003 2.11484 A16 2.15634 0.00002 0.00000 0.00015 0.00015 2.15649 A17 2.10361 -0.00002 0.00000 -0.00011 -0.00011 2.10349 A18 2.02323 0.00000 0.00000 -0.00003 -0.00003 2.02320 A19 2.04567 -0.00001 0.00000 -0.00003 -0.00003 2.04564 A20 2.08010 -0.00006 0.00000 -0.00030 -0.00029 2.07981 A21 2.06787 0.00003 0.00000 0.00015 0.00015 2.06802 A22 2.13522 0.00003 0.00000 0.00014 0.00014 2.13536 D1 3.11770 0.00126 0.00000 0.06848 0.06849 -3.09699 D2 0.02389 -0.00102 0.00000 -0.05747 -0.05749 -0.03360 D3 -0.02389 0.00113 0.00000 0.06250 0.06252 0.03863 D4 -3.11770 -0.00115 0.00000 -0.06344 -0.06346 3.10202 D5 0.08726 -0.00127 0.00000 0.00000 0.00001 0.08727 D6 -3.08569 -0.00075 0.00000 0.01491 0.01494 -3.07076 D7 -3.10189 0.00101 0.00000 0.12544 0.12533 -2.97657 D8 0.00834 0.00153 0.00000 0.14034 0.14026 0.14859 D9 3.12493 0.00031 0.00000 0.00977 0.00978 3.13470 D10 -0.01798 0.00044 0.00000 0.01491 0.01493 -0.00305 D11 0.01472 -0.00021 0.00000 -0.00515 -0.00516 0.00955 D12 -3.12819 -0.00008 0.00000 0.00000 -0.00001 -3.12820 D13 -3.12652 -0.00032 0.00000 -0.01066 -0.01068 -3.13719 D14 0.01709 -0.00033 0.00000 -0.01054 -0.01056 0.00653 D15 -0.01374 0.00015 0.00000 0.00302 0.00303 -0.01071 D16 3.12987 0.00014 0.00000 0.00313 0.00315 3.13302 D17 -0.00611 0.00011 0.00000 0.00317 0.00317 -0.00294 D18 3.13671 -0.00001 0.00000 -0.00166 -0.00166 3.13505 D19 0.00363 -0.00008 0.00000 -0.00277 -0.00277 0.00086 D20 3.14115 0.00000 0.00000 -0.00010 -0.00009 3.14105 D21 -3.13659 -0.00007 0.00000 -0.00172 -0.00173 -3.13832 D22 0.00093 0.00002 0.00000 0.00095 0.00095 0.00188 D23 0.00538 -0.00002 0.00000 0.00061 0.00060 0.00598 D24 -3.13832 -0.00001 0.00000 0.00049 0.00048 -3.13784 D25 -3.13760 -0.00003 0.00000 -0.00045 -0.00045 -3.13805 D26 0.00189 -0.00002 0.00000 -0.00057 -0.00057 0.00132 D27 -0.00340 0.00004 0.00000 0.00093 0.00093 -0.00247 D28 -3.14109 -0.00004 0.00000 -0.00163 -0.00163 3.14046 Item Value Threshold Converged? Maximum Force 0.001652 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.179083 0.001800 NO RMS Displacement 0.032395 0.001200 NO Predicted change in Energy=-3.372026D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000002 -0.050483 0.001935 2 6 0 -0.000957 0.010289 1.365995 3 6 0 1.336762 0.003012 2.056647 4 6 0 2.580262 0.038791 1.412183 5 6 0 2.551020 -0.025011 4.133341 6 6 0 3.729864 0.006147 3.385241 7 7 0 3.756532 0.039100 2.047061 8 6 0 1.337093 -0.022817 3.456172 9 1 0 0.383612 -0.042500 3.973671 10 1 0 -0.894771 -0.005704 -0.463638 11 1 0 0.831920 -0.131373 -0.559643 12 8 0 -1.039890 0.149837 2.001661 13 1 0 2.654093 0.072741 0.325467 14 1 0 4.699300 0.005973 3.880700 15 1 0 2.589334 -0.048002 5.218298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.365413 0.000000 3 C 2.451863 1.505505 0.000000 4 C 2.941855 2.581790 1.401037 0.000000 5 C 4.855601 3.764577 2.405798 2.722063 0.000000 6 C 5.036054 4.242217 2.737172 2.283771 1.396531 7 N 4.278093 3.818822 2.420058 1.336668 2.410381 8 C 3.704096 2.481998 1.399763 2.393148 1.390029 9 H 3.990227 2.636410 2.141390 3.375367 2.173351 10 H 1.009644 2.036348 3.366252 3.949245 5.745090 11 H 1.006976 2.102815 2.667938 2.640786 4.999071 12 O 2.262831 1.225939 2.381817 3.669511 4.179625 13 H 2.676576 2.852348 2.176513 1.089750 3.810523 14 H 6.093555 5.330683 3.825420 3.253456 2.163307 15 H 5.823666 4.642547 3.401114 3.807115 1.085876 6 7 8 9 10 6 C 0.000000 7 N 1.338851 0.000000 8 C 2.393998 2.800556 0.000000 9 H 3.397944 3.885238 1.085043 0.000000 10 H 6.016748 5.285852 4.510700 4.617936 0.000000 11 H 4.896846 3.921392 4.048919 4.556294 1.733918 12 O 4.968450 4.797914 2.792034 2.439708 2.474460 13 H 3.244061 2.044600 3.397784 4.298577 3.636382 14 H 1.088708 2.062073 3.389025 4.316961 7.082869 15 H 2.159593 3.380337 2.161905 2.532654 6.665221 11 12 13 14 15 11 H 0.000000 12 O 3.184812 0.000000 13 H 2.036025 4.057226 0.000000 14 H 5.890003 6.040677 4.102074 0.000000 15 H 6.039872 4.853572 4.894749 2.498807 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8946084 1.2308686 0.9366505 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.2043406849 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.60D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.000367 0.013898 -0.000913 Rot= 0.999992 0.002332 0.000068 0.003194 Ang= 0.45 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.985892046 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000194946 -0.002327757 0.000009417 2 6 0.000816263 0.011314890 -0.000976113 3 6 -0.000087489 -0.002548165 0.000388526 4 6 -0.000035657 -0.000990454 -0.000197147 5 6 -0.000068356 0.000334613 0.000047302 6 6 0.000054082 -0.000075112 -0.000079142 7 7 0.000002531 0.000417257 0.000166308 8 6 0.000037122 -0.000488651 -0.000050244 9 1 0.000008815 0.000152604 0.000062679 10 1 0.000007310 0.000166189 -0.000035020 11 1 -0.000033614 -0.001172197 0.000115997 12 8 -0.000439169 -0.004972621 0.000501417 13 1 -0.000075415 0.000278924 0.000039240 14 1 -0.000004964 -0.000094321 0.000006307 15 1 0.000013488 0.000004802 0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.011314890 RMS 0.001944015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003100838 RMS 0.000784860 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 DE= 2.37D-04 DEPred=-3.37D-04 R=-7.03D-01 Trust test=-7.03D-01 RLast= 2.28D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.63509. Iteration 1 RMS(Cart)= 0.02064665 RMS(Int)= 0.00059405 Iteration 2 RMS(Cart)= 0.00075027 RMS(Int)= 0.00011655 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00011655 Iteration 1 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58026 0.00006 0.00002 0.00000 0.00002 2.58027 R2 1.90795 0.00002 0.00000 0.00000 0.00000 1.90795 R3 1.90291 0.00000 0.00003 0.00000 0.00003 1.90294 R4 2.84499 0.00005 0.00016 0.00000 0.00016 2.84515 R5 2.31669 0.00007 -0.00001 0.00000 -0.00001 2.31668 R6 2.64758 -0.00006 0.00012 0.00000 0.00012 2.64770 R7 2.64517 0.00004 0.00001 0.00000 0.00001 2.64518 R8 2.52594 0.00007 -0.00004 0.00000 -0.00004 2.52590 R9 2.05933 -0.00004 -0.00003 0.00000 -0.00003 2.05930 R10 2.63906 0.00003 -0.00012 0.00000 -0.00012 2.63895 R11 2.62677 -0.00001 0.00005 0.00000 0.00005 2.62682 R12 2.05201 0.00000 0.00001 0.00000 0.00001 2.05202 R13 2.53006 -0.00006 -0.00003 0.00000 -0.00003 2.53003 R14 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R15 2.05043 0.00002 -0.00002 0.00000 -0.00002 2.05042 A1 2.04662 0.00008 -0.00011 0.00000 -0.00011 2.04652 A2 2.16674 -0.00011 0.00022 0.00000 0.00022 2.16696 A3 2.06981 0.00004 -0.00011 0.00000 -0.00010 2.06970 A4 2.04593 0.00013 0.00075 0.00000 0.00129 2.04722 A5 2.12194 0.00020 -0.00044 0.00000 0.00010 2.12204 A6 2.11261 -0.00004 0.00077 0.00000 0.00131 2.11393 A7 2.18645 -0.00018 0.00041 0.00000 0.00042 2.18688 A8 2.04763 0.00015 -0.00025 0.00000 -0.00024 2.04739 A9 2.04899 0.00003 -0.00035 0.00000 -0.00035 2.04864 A10 2.16829 -0.00005 0.00019 0.00000 0.00019 2.16848 A11 2.11722 -0.00005 0.00010 0.00000 0.00010 2.11732 A12 1.99766 0.00010 -0.00028 0.00000 -0.00028 1.99738 A13 2.06710 -0.00001 0.00003 0.00000 0.00003 2.06713 A14 2.10124 -0.00001 -0.00001 0.00000 -0.00001 2.10124 A15 2.11484 0.00002 -0.00002 0.00000 -0.00002 2.11482 A16 2.15649 -0.00001 -0.00009 0.00000 -0.00009 2.15640 A17 2.10349 -0.00001 0.00007 0.00000 0.00007 2.10356 A18 2.02320 0.00001 0.00002 0.00000 0.00002 2.02322 A19 2.04564 0.00004 0.00002 0.00000 0.00002 2.04566 A20 2.07981 0.00000 0.00018 0.00000 0.00018 2.07999 A21 2.06802 0.00006 -0.00009 0.00000 -0.00009 2.06792 A22 2.13536 -0.00006 -0.00009 0.00000 -0.00009 2.13527 D1 -3.09699 -0.00203 -0.04350 0.00000 -0.04351 -3.14050 D2 -0.03360 0.00232 0.03651 0.00000 0.03652 0.00292 D3 0.03863 -0.00125 -0.03971 0.00000 -0.03972 -0.00109 D4 3.10202 0.00310 0.04030 0.00000 0.04031 -3.14085 D5 0.08727 0.00208 0.00000 0.00000 -0.00001 0.08726 D6 -3.07076 0.00209 -0.00949 0.00000 -0.00949 -3.08025 D7 -2.97657 -0.00226 -0.07959 0.00000 -0.07958 -3.05615 D8 0.14859 -0.00225 -0.08908 0.00000 -0.08907 0.05953 D9 3.13470 -0.00017 -0.00621 0.00000 -0.00621 3.12849 D10 -0.00305 0.00018 -0.00948 0.00000 -0.00948 -0.01254 D11 0.00955 -0.00018 0.00328 0.00000 0.00328 0.01283 D12 -3.12820 0.00017 0.00001 0.00000 0.00001 -3.12819 D13 -3.13719 0.00013 0.00678 0.00000 0.00678 -3.13041 D14 0.00653 -0.00004 0.00671 0.00000 0.00671 0.01324 D15 -0.01071 0.00014 -0.00193 0.00000 -0.00193 -0.01264 D16 3.13302 -0.00003 -0.00200 0.00000 -0.00200 3.13102 D17 -0.00294 0.00016 -0.00201 0.00000 -0.00201 -0.00496 D18 3.13505 -0.00017 0.00105 0.00000 0.00105 3.13611 D19 0.00086 0.00007 0.00176 0.00000 0.00176 0.00262 D20 3.14105 0.00006 0.00006 0.00000 0.00006 3.14111 D21 -3.13832 0.00004 0.00110 0.00000 0.00110 -3.13722 D22 0.00188 0.00002 -0.00060 0.00000 -0.00060 0.00128 D23 0.00598 -0.00009 -0.00038 0.00000 -0.00038 0.00560 D24 -3.13784 0.00008 -0.00031 0.00000 -0.00031 -3.13814 D25 -3.13805 -0.00006 0.00029 0.00000 0.00029 -3.13776 D26 0.00132 0.00012 0.00036 0.00000 0.00036 0.00168 D27 -0.00247 -0.00010 -0.00059 0.00000 -0.00059 -0.00306 D28 3.14046 -0.00009 0.00104 0.00000 0.00104 3.14150 Item Value Threshold Converged? Maximum Force 0.003208 0.000450 NO RMS Force 0.000691 0.000300 NO Maximum Displacement 0.113653 0.001800 NO RMS Displacement 0.020598 0.001200 NO Predicted change in Energy=-1.168151D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000827 -0.033544 0.000734 2 6 0 0.000246 0.024919 1.364903 3 6 0 1.337775 0.004271 2.055838 4 6 0 2.582014 0.029718 1.412168 5 6 0 2.550821 -0.017822 4.133492 6 6 0 3.730277 -0.000133 3.386030 7 7 0 3.757891 0.025073 2.047716 8 6 0 1.337330 -0.012064 3.455513 9 1 0 0.383475 -0.021760 3.972587 10 1 0 -0.898056 -0.018680 -0.462016 11 1 0 0.831454 -0.088120 -0.563502 12 8 0 -1.042925 0.089694 2.005617 13 1 0 2.656998 0.055955 0.325334 14 1 0 4.699407 -0.003531 3.882072 15 1 0 2.588296 -0.033977 5.218605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.365422 0.000000 3 C 2.452904 1.505590 0.000000 4 C 2.944014 2.582205 1.401103 0.000000 5 C 4.857041 3.764617 2.405953 2.721917 0.000000 6 C 5.038104 4.242489 2.737425 2.283753 1.396470 7 N 4.280366 3.819179 2.420219 1.336648 2.410253 8 C 3.704946 2.481896 1.399770 2.392956 1.390054 9 H 3.990420 2.636107 2.141330 3.375199 2.173314 10 H 1.009643 2.036292 3.367352 3.952948 5.745733 11 H 1.006992 2.102958 2.669427 2.642276 5.002291 12 O 2.262899 1.225934 2.382762 3.673685 4.177849 13 H 2.679069 2.853069 2.176618 1.089734 3.810352 14 H 6.095727 5.330953 3.825671 3.253442 2.163294 15 H 5.824923 4.642465 3.401229 3.806974 1.085880 6 7 8 9 10 6 C 0.000000 7 N 1.338837 0.000000 8 C 2.393986 2.800426 0.000000 9 H 3.397882 3.885101 1.085034 0.000000 10 H 6.019076 5.289472 4.510435 4.616063 0.000000 11 H 4.899972 3.923685 4.051441 4.558640 1.733876 12 O 4.969615 4.801436 2.788936 2.432285 2.474257 13 H 3.243907 2.044387 3.397671 4.298535 3.641964 14 H 1.088707 2.062070 3.389040 4.316920 7.085403 15 H 2.159536 3.380233 2.161918 2.532576 6.665158 11 12 13 14 15 11 H 0.000000 12 O 3.185167 0.000000 13 H 2.035534 4.063732 0.000000 14 H 5.893331 6.041867 4.101872 0.000000 15 H 6.043359 4.850190 4.894579 2.498807 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8955415 1.2307912 0.9358189 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1768178631 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.60D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.000125 0.005082 -0.000180 Rot= 0.999999 0.000849 0.000016 0.001165 Ang= 0.17 deg. B after Tr= -0.000185 -0.008800 0.000692 Rot= 0.999997 -0.001486 -0.000053 -0.002031 Ang= -0.29 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986245471 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000093746 0.000202936 0.000019038 2 6 -0.000120461 -0.000182760 -0.000183583 3 6 0.000052884 0.001541993 0.000115948 4 6 -0.000079123 -0.000877287 -0.000146555 5 6 -0.000064906 0.000012060 0.000025340 6 6 0.000038777 0.000057769 -0.000055020 7 7 0.000021746 0.000125323 0.000070659 8 6 -0.000023123 -0.000584797 -0.000002869 9 1 -0.000002934 0.000114455 0.000017636 10 1 0.000006448 0.000152340 -0.000015801 11 1 0.000005263 -0.000422279 0.000071937 12 8 0.000124780 -0.000320829 0.000081989 13 1 -0.000054611 0.000231160 -0.000002345 14 1 -0.000002607 -0.000055901 0.000006162 15 1 0.000004121 0.000005817 -0.000002535 ------------------------------------------------------------------- Cartesian Forces: Max 0.001541993 RMS 0.000302037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000401584 RMS 0.000119165 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 2 out of 73 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 ITU= 0 -1 0 Eigenvalues --- 0.01318 0.02059 0.02101 0.02148 0.02150 Eigenvalues --- 0.02181 0.02188 0.02204 0.02260 0.02426 Eigenvalues --- 0.04106 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.22000 0.23194 0.23436 Eigenvalues --- 0.24970 0.24994 0.25007 0.31817 0.34833 Eigenvalues --- 0.34964 0.35294 0.35392 0.42022 0.44041 Eigenvalues --- 0.45848 0.46031 0.46485 0.46590 0.51879 Eigenvalues --- 0.55480 0.56870 0.928181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.66677823D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00018 -0.00018 Iteration 1 RMS(Cart)= 0.00974753 RMS(Int)= 0.00004993 Iteration 2 RMS(Cart)= 0.00008238 RMS(Int)= 0.00001505 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001505 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58027 -0.00007 0.00000 -0.00014 -0.00014 2.58013 R2 1.90795 0.00000 0.00000 0.00001 0.00001 1.90796 R3 1.90294 -0.00001 0.00000 -0.00003 -0.00003 1.90291 R4 2.84515 -0.00009 0.00000 -0.00031 -0.00031 2.84485 R5 2.31668 -0.00008 0.00000 -0.00009 -0.00009 2.31659 R6 2.64770 -0.00008 0.00000 -0.00020 -0.00019 2.64751 R7 2.64518 0.00000 0.00000 -0.00002 -0.00002 2.64517 R8 2.52590 0.00004 0.00000 0.00008 0.00008 2.52598 R9 2.05930 0.00000 0.00000 0.00002 0.00002 2.05931 R10 2.63895 0.00006 0.00000 0.00016 0.00016 2.63910 R11 2.62682 -0.00002 0.00000 -0.00006 -0.00006 2.62677 R12 2.05202 0.00000 0.00000 -0.00001 -0.00001 2.05201 R13 2.53003 0.00000 0.00000 0.00001 0.00000 2.53004 R14 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R15 2.05042 0.00001 0.00000 0.00003 0.00003 2.05045 A1 2.04652 0.00005 0.00000 0.00030 0.00029 2.04680 A2 2.16696 -0.00008 0.00000 -0.00049 -0.00050 2.16646 A3 2.06970 0.00003 0.00000 0.00021 0.00020 2.06990 A4 2.04722 -0.00016 0.00000 -0.00069 -0.00069 2.04653 A5 2.12204 0.00023 0.00000 0.00101 0.00101 2.12305 A6 2.11393 -0.00007 0.00000 -0.00032 -0.00032 2.11361 A7 2.18688 -0.00019 0.00000 -0.00064 -0.00071 2.18616 A8 2.04739 0.00009 0.00000 0.00054 0.00047 2.04786 A9 2.04864 0.00010 0.00000 0.00056 0.00051 2.04915 A10 2.16848 -0.00005 0.00000 -0.00028 -0.00028 2.16820 A11 2.11732 -0.00003 0.00000 -0.00023 -0.00024 2.11708 A12 1.99738 0.00008 0.00000 0.00050 0.00048 1.99786 A13 2.06713 -0.00001 0.00000 -0.00002 -0.00003 2.06710 A14 2.10124 0.00000 0.00000 -0.00002 -0.00002 2.10122 A15 2.11482 0.00001 0.00000 0.00004 0.00005 2.11486 A16 2.15640 0.00002 0.00000 0.00013 0.00012 2.15652 A17 2.10356 -0.00001 0.00000 -0.00011 -0.00010 2.10346 A18 2.02322 0.00000 0.00000 -0.00001 -0.00001 2.02321 A19 2.04566 -0.00001 0.00000 0.00000 0.00000 2.04566 A20 2.07999 -0.00005 0.00000 -0.00027 -0.00026 2.07973 A21 2.06792 0.00004 0.00000 0.00022 0.00022 2.06814 A22 2.13527 0.00001 0.00000 0.00005 0.00004 2.13531 D1 -3.14050 0.00006 -0.00001 0.00599 0.00598 -3.13452 D2 0.00292 0.00020 0.00001 0.00686 0.00687 0.00979 D3 -0.00109 0.00026 -0.00001 0.01498 0.01497 0.01388 D4 -3.14085 0.00040 0.00001 0.01585 0.01586 -3.12499 D5 0.08726 -0.00005 0.00000 0.00000 0.00000 0.08727 D6 -3.08025 0.00029 0.00000 0.02175 0.02174 -3.05850 D7 -3.05615 -0.00018 -0.00001 -0.00087 -0.00088 -3.05703 D8 0.05953 0.00015 -0.00002 0.02088 0.02086 0.08038 D9 3.12849 0.00014 0.00000 0.01005 0.01004 3.13853 D10 -0.01254 0.00034 0.00000 0.01997 0.01996 0.00743 D11 0.01283 -0.00020 0.00000 -0.01171 -0.01171 0.00112 D12 -3.12819 0.00001 0.00000 -0.00179 -0.00179 -3.12998 D13 -3.13041 -0.00016 0.00000 -0.01070 -0.01070 -3.14112 D14 0.01324 -0.00022 0.00000 -0.01417 -0.01417 -0.00093 D15 -0.01264 0.00015 0.00000 0.00927 0.00927 -0.00337 D16 3.13102 0.00008 0.00000 0.00580 0.00581 3.13682 D17 -0.00496 0.00013 0.00000 0.00687 0.00687 0.00191 D18 3.13611 -0.00006 0.00000 -0.00244 -0.00244 3.13366 D19 0.00262 -0.00003 0.00000 -0.00209 -0.00209 0.00053 D20 3.14111 0.00002 0.00000 0.00101 0.00101 -3.14106 D21 -3.13722 -0.00003 0.00000 -0.00236 -0.00236 -3.13958 D22 0.00128 0.00002 0.00000 0.00074 0.00074 0.00201 D23 0.00560 -0.00004 0.00000 -0.00298 -0.00298 0.00262 D24 -3.13814 0.00003 0.00000 0.00063 0.00063 -3.13751 D25 -3.13776 -0.00004 0.00000 -0.00270 -0.00270 -3.14047 D26 0.00168 0.00003 0.00000 0.00091 0.00091 0.00259 D27 -0.00306 -0.00001 0.00000 0.00029 0.00029 -0.00277 D28 3.14150 -0.00006 0.00000 -0.00268 -0.00268 3.13882 Item Value Threshold Converged? Maximum Force 0.000414 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.047007 0.001800 NO RMS Displacement 0.009752 0.001200 NO Predicted change in Energy=-2.065133D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000376 -0.040850 0.001458 2 6 0 0.000083 0.031477 1.364887 3 6 0 1.337287 0.018760 2.056289 4 6 0 2.581140 0.038555 1.411897 5 6 0 2.550738 -0.022421 4.133168 6 6 0 3.729974 -0.001553 3.385287 7 7 0 3.757228 0.030085 2.047102 8 6 0 1.337015 -0.010418 3.455747 9 1 0 0.383315 -0.021530 3.973112 10 1 0 -0.896066 -0.026007 -0.462826 11 1 0 0.832973 -0.112994 -0.560304 12 8 0 -1.043102 0.101112 2.004981 13 1 0 2.655291 0.072401 0.325208 14 1 0 4.699258 -0.010593 3.880959 15 1 0 2.588667 -0.046023 5.218124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.365346 0.000000 3 C 2.452186 1.505428 0.000000 4 C 2.942106 2.581495 1.401001 0.000000 5 C 4.855483 3.764588 2.405739 2.722123 0.000000 6 C 5.036044 4.242074 2.737078 2.283790 1.396552 7 N 4.278273 3.818580 2.419984 1.336689 2.410404 8 C 3.704003 2.482103 1.399761 2.393234 1.390024 9 H 3.990119 2.636761 2.141470 3.375480 2.173325 10 H 1.009648 2.036400 3.366870 3.950913 5.744879 11 H 1.006975 2.102603 2.668006 2.639817 4.998760 12 O 2.263427 1.225889 2.382366 3.672981 4.178532 13 H 2.676978 2.851795 2.176386 1.089742 3.810575 14 H 6.093516 5.330538 3.825327 3.253476 2.163305 15 H 5.823477 4.642651 3.401080 3.807174 1.085876 6 7 8 9 10 6 C 0.000000 7 N 1.338837 0.000000 8 C 2.394012 2.800599 0.000000 9 H 3.397949 3.885288 1.085050 0.000000 10 H 6.017376 5.287346 4.510222 4.616750 0.000000 11 H 4.896195 3.920498 4.048857 4.556579 1.733967 12 O 4.969712 4.801040 2.789644 2.433772 2.475450 13 H 3.244148 2.044743 3.397791 4.298593 3.639068 14 H 1.088708 2.062064 3.389025 4.316941 7.083527 15 H 2.159595 3.380342 2.161915 2.532634 6.664605 11 12 13 14 15 11 H 0.000000 12 O 3.185307 0.000000 13 H 2.034539 4.062090 0.000000 14 H 5.889267 6.042059 4.102201 0.000000 15 H 6.039634 4.851359 4.894803 2.498772 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8944401 1.2311746 0.9361715 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1999013184 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.60D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.000286 0.007143 -0.000206 Rot= 1.000000 0.000102 0.000000 0.000392 Ang= 0.05 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986269378 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000036628 0.000448345 -0.000041430 2 6 -0.000007718 0.000064848 0.000010440 3 6 0.000035076 -0.000400428 0.000025767 4 6 -0.000002150 0.000266329 -0.000001975 5 6 -0.000014649 0.000093852 0.000004109 6 6 0.000015027 -0.000135302 -0.000048089 7 7 0.000033630 -0.000114401 0.000041982 8 6 -0.000009717 0.000152586 -0.000020877 9 1 0.000001274 0.000021601 0.000001841 10 1 0.000002025 -0.000056871 -0.000017940 11 1 -0.000012935 -0.000365421 0.000056732 12 8 0.000007208 -0.000117996 -0.000034847 13 1 -0.000015994 0.000124102 0.000018574 14 1 -0.000002061 0.000037809 0.000005977 15 1 0.000007612 -0.000019053 -0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448345 RMS 0.000123408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000324499 RMS 0.000069463 Search for a local minimum. Step number 4 out of a maximum of 75 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.39D-05 DEPred=-2.07D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 5.13D-02 DXNew= 2.5227D-01 1.5400D-01 Trust test= 1.16D+00 RLast= 5.13D-02 DXMaxT set to 1.54D-01 ITU= 1 0 -1 0 Eigenvalues --- 0.00930 0.01951 0.02100 0.02149 0.02175 Eigenvalues --- 0.02181 0.02197 0.02251 0.02407 0.02640 Eigenvalues --- 0.04297 0.15971 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.22002 0.23196 0.23461 Eigenvalues --- 0.24982 0.25005 0.25100 0.31860 0.34834 Eigenvalues --- 0.34964 0.35294 0.35392 0.42023 0.44043 Eigenvalues --- 0.45851 0.46031 0.46484 0.46597 0.51881 Eigenvalues --- 0.55484 0.56865 0.928091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.89772240D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18683 -0.17433 -0.01250 Iteration 1 RMS(Cart)= 0.00634641 RMS(Int)= 0.00004164 Iteration 2 RMS(Cart)= 0.00003444 RMS(Int)= 0.00001488 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001488 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58013 0.00000 -0.00003 -0.00003 -0.00005 2.58008 R2 1.90796 0.00001 0.00000 0.00002 0.00002 1.90798 R3 1.90291 -0.00002 -0.00001 -0.00005 -0.00005 1.90285 R4 2.84485 0.00006 -0.00006 0.00015 0.00010 2.84495 R5 2.31659 -0.00003 -0.00002 -0.00005 -0.00007 2.31653 R6 2.64751 0.00001 -0.00003 -0.00002 -0.00005 2.64746 R7 2.64517 -0.00002 0.00000 -0.00006 -0.00006 2.64511 R8 2.52598 0.00003 0.00001 0.00007 0.00008 2.52606 R9 2.05931 -0.00002 0.00000 -0.00005 -0.00005 2.05927 R10 2.63910 0.00002 0.00003 0.00007 0.00009 2.63919 R11 2.62677 0.00001 -0.00001 0.00002 0.00001 2.62677 R12 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R13 2.53004 -0.00004 0.00000 -0.00008 -0.00008 2.52995 R14 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R15 2.05045 0.00000 0.00001 0.00000 0.00001 2.05045 A1 2.04680 0.00005 0.00005 0.00035 0.00034 2.04714 A2 2.16646 -0.00006 -0.00009 -0.00053 -0.00068 2.16578 A3 2.06990 0.00001 0.00004 0.00006 0.00003 2.06993 A4 2.04653 0.00000 -0.00011 -0.00010 -0.00023 2.04630 A5 2.12305 -0.00003 0.00019 0.00002 0.00020 2.12324 A6 2.11361 0.00003 -0.00004 0.00009 0.00004 2.11364 A7 2.18616 -0.00001 -0.00013 -0.00019 -0.00034 2.18583 A8 2.04786 0.00002 0.00008 0.00016 0.00023 2.04809 A9 2.04915 -0.00001 0.00009 0.00004 0.00012 2.04927 A10 2.16820 0.00002 -0.00005 0.00005 0.00000 2.16820 A11 2.11708 -0.00003 -0.00004 -0.00021 -0.00026 2.11682 A12 1.99786 0.00001 0.00009 0.00015 0.00023 1.99810 A13 2.06710 0.00001 0.00000 0.00005 0.00005 2.06715 A14 2.10122 -0.00001 0.00000 -0.00010 -0.00010 2.10112 A15 2.11486 0.00000 0.00001 0.00005 0.00005 2.11492 A16 2.15652 0.00000 0.00002 0.00002 0.00003 2.15655 A17 2.10346 0.00000 -0.00002 -0.00005 -0.00007 2.10339 A18 2.02321 0.00000 0.00000 0.00003 0.00003 2.02324 A19 2.04566 -0.00002 0.00000 -0.00008 -0.00008 2.04558 A20 2.07973 -0.00001 -0.00005 -0.00008 -0.00013 2.07961 A21 2.06814 0.00001 0.00004 0.00008 0.00011 2.06825 A22 2.13531 0.00000 0.00001 0.00001 0.00001 2.13532 D1 -3.13452 -0.00008 0.00057 -0.00036 0.00021 -3.13431 D2 0.00979 -0.00001 0.00174 -0.00252 -0.00078 0.00901 D3 0.01388 0.00025 0.00230 0.01933 0.02163 0.03551 D4 -3.12499 0.00032 0.00347 0.01717 0.02063 -3.10435 D5 0.08727 0.00016 0.00000 0.00000 0.00000 0.08727 D6 -3.05850 0.00007 0.00394 0.00078 0.00472 -3.05379 D7 -3.05703 0.00009 -0.00116 0.00215 0.00099 -3.05604 D8 0.08038 -0.00001 0.00278 0.00292 0.00571 0.08609 D9 3.13853 0.00005 0.00180 0.00568 0.00748 -3.13718 D10 0.00743 0.00003 0.00361 0.00668 0.01029 0.01771 D11 0.00112 0.00015 -0.00215 0.00490 0.00275 0.00388 D12 -3.12998 0.00013 -0.00033 0.00590 0.00556 -3.12442 D13 -3.14112 -0.00001 -0.00192 -0.00385 -0.00577 3.13630 D14 -0.00093 0.00002 -0.00256 -0.00291 -0.00548 -0.00641 D15 -0.00337 -0.00010 0.00171 -0.00314 -0.00143 -0.00479 D16 3.13682 -0.00007 0.00106 -0.00220 -0.00114 3.13568 D17 0.00191 -0.00007 0.00126 -0.00231 -0.00105 0.00086 D18 3.13366 -0.00006 -0.00044 -0.00325 -0.00369 3.12997 D19 0.00053 0.00008 -0.00037 0.00357 0.00321 0.00374 D20 -3.14106 0.00000 0.00019 0.00021 0.00040 -3.14065 D21 -3.13958 0.00004 -0.00043 0.00151 0.00109 -3.13849 D22 0.00201 -0.00004 0.00013 -0.00185 -0.00172 0.00030 D23 0.00262 0.00000 -0.00056 -0.00075 -0.00132 0.00130 D24 -3.13751 -0.00003 0.00011 -0.00173 -0.00161 -3.13913 D25 -3.14047 0.00004 -0.00050 0.00132 0.00082 -3.13964 D26 0.00259 0.00001 0.00017 0.00035 0.00053 0.00311 D27 -0.00277 -0.00004 0.00005 -0.00206 -0.00202 -0.00479 D28 3.13882 0.00003 -0.00049 0.00116 0.00067 3.13949 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.034251 0.001800 NO RMS Displacement 0.006346 0.001200 NO Predicted change in Energy=-7.800133D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000998 -0.041473 0.001506 2 6 0 -0.000037 0.033413 1.364770 3 6 0 1.337083 0.024403 2.056507 4 6 0 2.580797 0.045247 1.411938 5 6 0 2.550757 -0.023762 4.132973 6 6 0 3.729935 -0.004878 3.384858 7 7 0 3.757050 0.031839 2.046844 8 6 0 1.336899 -0.008021 3.455861 9 1 0 0.383288 -0.018905 3.973402 10 1 0 -0.895106 -0.028963 -0.463520 11 1 0 0.833260 -0.131119 -0.558175 12 8 0 -1.043444 0.103393 2.004395 13 1 0 2.654485 0.086766 0.325508 14 1 0 4.699260 -0.017230 3.880382 15 1 0 2.588950 -0.050712 5.217840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.365319 0.000000 3 C 2.452038 1.505480 0.000000 4 C 2.941463 2.581293 1.400974 0.000000 5 C 4.854956 3.764674 2.405626 2.722075 0.000000 6 C 5.035214 4.242041 2.736990 2.283734 1.396600 7 N 4.277465 3.818499 2.419998 1.336733 2.410429 8 C 3.703824 2.482293 1.399730 2.393269 1.390028 9 H 3.990315 2.637165 2.141515 3.375538 2.173340 10 H 1.009657 2.036586 3.366905 3.950285 5.744714 11 H 1.006946 2.102182 2.667318 2.639382 4.996818 12 O 2.263495 1.225853 2.382407 3.672807 4.179149 13 H 2.676269 2.851210 2.176187 1.089717 3.810480 14 H 6.092613 5.330503 3.825244 3.253460 2.163310 15 H 5.823034 4.642853 3.401007 3.807120 1.085874 6 7 8 9 10 6 C 0.000000 7 N 1.338792 0.000000 8 C 2.394091 2.800723 0.000000 9 H 3.398032 3.885418 1.085054 0.000000 10 H 6.016776 5.286604 4.510414 4.617431 0.000000 11 H 4.894300 3.919340 4.047380 4.555245 1.733967 12 O 4.970165 4.801215 2.790197 2.434648 2.475910 13 H 3.244166 2.044912 3.397664 4.298445 3.638070 14 H 1.088709 2.062045 3.389067 4.316974 7.082835 15 H 2.159577 3.380309 2.161950 2.532703 6.664606 11 12 13 14 15 11 H 0.000000 12 O 3.184930 0.000000 13 H 2.035984 4.061233 0.000000 14 H 5.887250 6.042559 4.102322 0.000000 15 H 6.037488 4.852243 4.894702 2.498664 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8942135 1.2312108 0.9362547 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.2034923772 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.60D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.000005 0.004185 -0.000306 Rot= 1.000000 -0.000180 0.000015 0.000049 Ang= -0.02 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986282503 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000002660 0.000601927 -0.000090240 2 6 0.000012363 0.000137121 0.000097589 3 6 -0.000006058 -0.000746166 -0.000037158 4 6 0.000029208 0.000387545 0.000010110 5 6 0.000005486 -0.000024397 -0.000001875 6 6 -0.000005524 0.000089893 0.000000664 7 7 0.000005783 -0.000071813 0.000003192 8 6 0.000004278 0.000153930 -0.000000784 9 1 -0.000001109 -0.000023747 -0.000001770 10 1 -0.000004923 -0.000224230 0.000012225 11 1 0.000005552 -0.000334069 0.000020956 12 8 -0.000030186 0.000045434 -0.000022179 13 1 -0.000012307 0.000030716 0.000003048 14 1 -0.000001132 -0.000051030 0.000003640 15 1 0.000001231 0.000028885 0.000002584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746166 RMS 0.000171079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286545 RMS 0.000077510 Search for a local minimum. Step number 5 out of a maximum of 75 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.31D-05 DEPred=-7.80D-06 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 3.55D-02 DXNew= 2.5899D-01 1.0636D-01 Trust test= 1.68D+00 RLast= 3.55D-02 DXMaxT set to 1.54D-01 ITU= 1 1 0 -1 0 Eigenvalues --- 0.00208 0.01812 0.02128 0.02154 0.02180 Eigenvalues --- 0.02195 0.02230 0.02374 0.02464 0.03323 Eigenvalues --- 0.05654 0.15975 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16019 0.22004 0.23198 0.23467 Eigenvalues --- 0.24972 0.25041 0.25134 0.31866 0.34836 Eigenvalues --- 0.34964 0.35294 0.35392 0.42045 0.44044 Eigenvalues --- 0.45850 0.46032 0.46515 0.46597 0.51966 Eigenvalues --- 0.55488 0.56890 0.928601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.33143873D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.74776 -1.38660 -0.35495 -0.00621 Iteration 1 RMS(Cart)= 0.02494155 RMS(Int)= 0.00086324 Iteration 2 RMS(Cart)= 0.00068565 RMS(Int)= 0.00037419 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00037419 Iteration 1 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58008 0.00005 -0.00014 0.00013 -0.00001 2.58007 R2 1.90798 0.00000 0.00004 0.00000 0.00004 1.90801 R3 1.90285 0.00002 -0.00011 0.00005 -0.00005 1.90280 R4 2.84495 0.00001 0.00006 0.00001 0.00007 2.84501 R5 2.31653 0.00002 -0.00015 -0.00004 -0.00019 2.31633 R6 2.64746 0.00002 -0.00016 -0.00003 -0.00017 2.64728 R7 2.64511 0.00000 -0.00011 -0.00005 -0.00015 2.64496 R8 2.52606 0.00000 0.00017 0.00011 0.00029 2.52635 R9 2.05927 0.00000 -0.00008 -0.00004 -0.00012 2.05915 R10 2.63919 -0.00001 0.00021 0.00010 0.00030 2.63949 R11 2.62677 0.00001 -0.00001 0.00000 -0.00001 2.62676 R12 2.05201 0.00000 -0.00001 0.00000 0.00000 2.05200 R13 2.52995 0.00000 -0.00015 -0.00007 -0.00023 2.52972 R14 2.05736 0.00000 0.00001 0.00001 0.00002 2.05738 R15 2.05045 0.00000 0.00002 0.00002 0.00004 2.05050 A1 2.04714 0.00001 0.00069 0.00008 -0.00095 2.04619 A2 2.16578 -0.00003 -0.00138 -0.00148 -0.00458 2.16120 A3 2.06993 0.00001 0.00013 -0.00018 -0.00179 2.06814 A4 2.04630 -0.00003 -0.00064 -0.00072 -0.00138 2.04492 A5 2.12324 -0.00002 0.00071 0.00040 0.00109 2.12433 A6 2.11364 0.00005 -0.00004 0.00033 0.00027 2.11392 A7 2.18583 0.00000 -0.00085 -0.00060 -0.00155 2.18428 A8 2.04809 0.00001 0.00057 0.00041 0.00087 2.04896 A9 2.04927 -0.00001 0.00039 0.00019 0.00053 2.04980 A10 2.16820 0.00001 -0.00010 -0.00006 -0.00017 2.16803 A11 2.11682 -0.00002 -0.00054 -0.00052 -0.00111 2.11571 A12 1.99810 0.00001 0.00058 0.00053 0.00106 1.99915 A13 2.06715 0.00000 0.00007 0.00004 0.00010 2.06725 A14 2.10112 0.00000 -0.00018 -0.00012 -0.00030 2.10081 A15 2.11492 0.00000 0.00011 0.00008 0.00019 2.11511 A16 2.15655 0.00000 0.00010 0.00008 0.00016 2.15671 A17 2.10339 0.00000 -0.00015 -0.00014 -0.00029 2.10311 A18 2.02324 0.00000 0.00005 0.00007 0.00012 2.02336 A19 2.04558 0.00000 -0.00014 -0.00009 -0.00022 2.04536 A20 2.07961 0.00000 -0.00031 -0.00017 -0.00046 2.07915 A21 2.06825 0.00000 0.00028 0.00015 0.00042 2.06867 A22 2.13532 0.00000 0.00004 0.00001 0.00004 2.13537 D1 -3.13431 -0.00021 0.00226 -0.01379 -0.01143 3.13745 D2 0.00901 -0.00016 0.00135 -0.02006 -0.01862 -0.00961 D3 0.03551 0.00024 0.04296 0.05248 0.09535 0.13086 D4 -3.10435 0.00029 0.04204 0.04622 0.08816 -3.01620 D5 0.08727 0.00024 0.00000 0.00000 0.00000 0.08727 D6 -3.05379 0.00007 0.01604 0.00192 0.01796 -3.03583 D7 -3.05604 0.00019 0.00091 0.00623 0.00715 -3.04889 D8 0.08609 0.00002 0.01695 0.00816 0.02510 0.11119 D9 -3.13718 -0.00006 0.01665 0.00606 0.02270 -3.11447 D10 0.01771 -0.00008 0.02513 0.01150 0.03661 0.05433 D11 0.00388 0.00011 0.00061 0.00414 0.00474 0.00862 D12 -3.12442 0.00009 0.00908 0.00957 0.01865 -3.10577 D13 3.13630 0.00008 -0.01390 -0.00391 -0.01784 3.11847 D14 -0.00641 0.00010 -0.01465 -0.00344 -0.01811 -0.02452 D15 -0.00479 -0.00008 0.00084 -0.00214 -0.00129 -0.00609 D16 3.13568 -0.00006 0.00009 -0.00167 -0.00157 3.13411 D17 0.00086 -0.00007 0.00063 -0.00246 -0.00184 -0.00098 D18 3.12997 -0.00005 -0.00733 -0.00758 -0.01493 3.11504 D19 0.00374 0.00002 0.00486 0.00297 0.00783 0.01157 D20 -3.14065 0.00004 0.00107 0.00461 0.00569 -3.13496 D21 -3.13849 0.00003 0.00105 0.00134 0.00239 -3.13610 D22 0.00030 0.00004 -0.00274 0.00298 0.00025 0.00054 D23 0.00130 0.00002 -0.00338 -0.00112 -0.00450 -0.00320 D24 -3.13913 0.00000 -0.00259 -0.00161 -0.00421 3.13985 D25 -3.13964 0.00002 0.00046 0.00052 0.00099 -3.13865 D26 0.00311 0.00000 0.00125 0.00003 0.00128 0.00439 D27 -0.00479 0.00000 -0.00343 -0.00120 -0.00463 -0.00942 D28 3.13949 -0.00002 0.00021 -0.00278 -0.00257 3.13692 Item Value Threshold Converged? Maximum Force 0.000302 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.140577 0.001800 NO RMS Displacement 0.024918 0.001200 NO Predicted change in Energy=-2.883627D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.004791 -0.038408 0.001068 2 6 0 -0.000017 0.043655 1.363903 3 6 0 1.336406 0.045389 2.057122 4 6 0 2.579619 0.069513 1.411901 5 6 0 2.550657 -0.030092 4.131979 6 6 0 3.729565 -0.013681 3.383086 7 7 0 3.756319 0.040647 2.045785 8 6 0 1.336411 -0.002006 3.455972 9 1 0 0.383081 -0.014157 3.974051 10 1 0 -0.890999 -0.043368 -0.464747 11 1 0 0.832448 -0.205509 -0.547515 12 8 0 -1.044341 0.118882 2.001237 13 1 0 2.651597 0.139798 0.326898 14 1 0 4.698946 -0.040930 3.877925 15 1 0 2.589694 -0.069733 5.216426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.365312 0.000000 3 C 2.451037 1.505517 0.000000 4 C 2.937999 2.580211 1.400882 0.000000 5 C 4.852415 3.764787 2.405231 2.722056 0.000000 6 C 5.031163 4.241481 2.736581 2.283608 1.396759 7 N 4.273299 3.817726 2.419944 1.336887 2.410567 8 C 3.702824 2.482917 1.399653 2.393514 1.390024 9 H 3.991026 2.638746 2.141726 3.375854 2.173379 10 H 1.009676 2.036021 3.365862 3.947117 5.742391 11 H 1.006917 2.099666 2.664781 2.639612 4.988053 12 O 2.264088 1.225751 2.382536 3.671898 4.181658 13 H 2.672734 2.848803 2.175388 1.089656 3.810209 14 H 6.088113 5.329888 3.824846 3.253463 2.163286 15 H 5.820882 4.643425 3.400762 3.807086 1.085873 6 7 8 9 10 6 C 0.000000 7 N 1.338671 0.000000 8 C 2.394292 2.801143 0.000000 9 H 3.398263 3.885865 1.085076 0.000000 10 H 6.013011 5.282744 4.509446 4.618122 0.000000 11 H 4.886686 3.915970 4.040210 4.547868 1.733035 12 O 4.971645 4.801504 2.792641 2.438694 2.476068 13 H 3.244357 2.045681 3.397194 4.297858 3.634589 14 H 1.088718 2.062022 3.389129 4.317018 7.078579 15 H 2.159533 3.380261 2.162060 2.532928 6.662705 11 12 13 14 15 11 H 0.000000 12 O 3.181777 0.000000 13 H 2.047716 4.057561 0.000000 14 H 5.878895 6.044240 4.102937 0.000000 15 H 6.027384 4.855844 4.894406 2.498271 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8928029 1.2315419 0.9367823 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.2275418417 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 off. 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-13362/138611/Gau-16077.chk" B after Tr= 0.001009 0.022353 -0.002168 Rot= 0.999999 -0.000931 0.000134 0.000459 Ang= -0.12 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986320654 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000064697 0.001053453 -0.000474500 2 6 0.000101919 0.000596545 0.000677126 3 6 -0.000166293 -0.002280448 -0.000173051 4 6 0.000160832 0.001306189 0.000016399 5 6 0.000061098 -0.000237034 -0.000009285 6 6 -0.000051818 0.000210900 0.000119908 7 7 -0.000057389 0.000025227 -0.000076801 8 6 0.000046851 0.000352954 0.000052389 9 1 -0.000006753 -0.000162850 -0.000011517 10 1 -0.000116451 -0.000751140 0.000062663 11 1 0.000144674 -0.000280593 -0.000081461 12 8 -0.000108468 0.000476551 -0.000062911 13 1 -0.000059475 -0.000370174 -0.000046983 14 1 0.000002646 -0.000068989 -0.000002872 15 1 -0.000016070 0.000129409 0.000010895 ------------------------------------------------------------------- Cartesian Forces: Max 0.002280448 RMS 0.000483902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000669895 RMS 0.000201882 Search for a local minimum. Step number 6 out of a maximum of 75 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.82D-05 DEPred=-2.88D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 2.5899D-01 4.4142D-01 Trust test= 1.32D+00 RLast= 1.47D-01 DXMaxT set to 2.59D-01 ITU= 1 1 1 0 -1 0 Eigenvalues --- 0.00110 0.01790 0.02128 0.02154 0.02182 Eigenvalues --- 0.02197 0.02236 0.02416 0.02502 0.03788 Eigenvalues --- 0.08347 0.15958 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16116 0.22013 0.23204 0.23455 Eigenvalues --- 0.24982 0.25065 0.25224 0.31949 0.34838 Eigenvalues --- 0.34964 0.35294 0.35392 0.42058 0.44048 Eigenvalues --- 0.45850 0.46048 0.46595 0.46666 0.52915 Eigenvalues --- 0.55513 0.56961 0.928871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.93835203D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.25423 3.63021 -2.37346 -0.54790 0.03692 Iteration 1 RMS(Cart)= 0.01863065 RMS(Int)= 0.00055560 Iteration 2 RMS(Cart)= 0.00035546 RMS(Int)= 0.00038073 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00038073 Iteration 1 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58007 0.00049 -0.00021 0.00010 -0.00012 2.57995 R2 1.90801 0.00008 0.00003 -0.00004 0.00000 1.90801 R3 1.90280 0.00021 -0.00014 0.00004 -0.00009 1.90271 R4 2.84501 -0.00013 0.00007 0.00005 0.00012 2.84513 R5 2.31633 0.00009 -0.00010 -0.00004 -0.00014 2.31620 R6 2.64728 0.00006 -0.00012 -0.00003 -0.00012 2.64716 R7 2.64496 0.00005 -0.00007 -0.00006 -0.00011 2.64485 R8 2.52635 -0.00004 0.00006 0.00015 0.00022 2.52657 R9 2.05915 0.00002 -0.00004 -0.00005 -0.00009 2.05906 R10 2.63949 -0.00005 0.00012 0.00012 0.00021 2.63970 R11 2.62676 0.00001 0.00000 0.00000 -0.00001 2.62676 R12 2.05200 0.00001 -0.00001 0.00001 0.00000 2.05200 R13 2.52972 0.00010 -0.00007 -0.00010 -0.00020 2.52952 R14 2.05738 0.00000 0.00000 0.00002 0.00001 2.05739 R15 2.05050 0.00000 0.00001 0.00002 0.00003 2.05053 A1 2.04619 -0.00010 0.00183 -0.00247 -0.00238 2.04381 A2 2.16120 -0.00002 0.00118 -0.00449 -0.00504 2.15615 A3 2.06814 0.00002 0.00154 -0.00288 -0.00311 2.06503 A4 2.04492 -0.00014 -0.00004 -0.00092 -0.00094 2.04399 A5 2.12433 -0.00004 0.00026 0.00048 0.00076 2.12509 A6 2.11392 0.00018 -0.00031 0.00040 0.00011 2.11402 A7 2.18428 -0.00006 -0.00020 -0.00071 -0.00113 2.18315 A8 2.04896 0.00007 0.00025 0.00046 0.00050 2.04946 A9 2.04980 -0.00001 0.00021 0.00022 0.00034 2.05015 A10 2.16803 -0.00002 -0.00003 -0.00008 -0.00010 2.16793 A11 2.11571 -0.00005 -0.00004 -0.00068 -0.00081 2.11490 A12 1.99915 0.00007 0.00014 0.00059 0.00064 1.99979 A13 2.06725 -0.00001 0.00005 0.00004 0.00007 2.06731 A14 2.10081 0.00002 -0.00007 -0.00017 -0.00024 2.10057 A15 2.11511 -0.00001 0.00004 0.00012 0.00014 2.11525 A16 2.15671 0.00001 0.00004 0.00009 0.00010 2.15681 A17 2.10311 0.00000 -0.00003 -0.00018 -0.00021 2.10290 A18 2.02336 -0.00001 -0.00001 0.00011 0.00010 2.02346 A19 2.04536 0.00002 -0.00006 -0.00012 -0.00016 2.04520 A20 2.07915 0.00002 -0.00016 -0.00020 -0.00032 2.07883 A21 2.06867 -0.00002 0.00013 0.00019 0.00030 2.06897 A22 2.13537 0.00000 0.00003 0.00001 0.00002 2.13539 D1 3.13745 -0.00067 0.01380 -0.01737 -0.00340 3.13405 D2 -0.00961 -0.00061 0.01380 -0.02569 -0.01174 -0.02135 D3 0.13086 0.00017 0.00039 0.06899 0.06924 0.20010 D4 -3.01620 0.00023 0.00039 0.06067 0.06090 -2.95529 D5 0.08727 0.00058 0.00000 0.00000 0.00000 0.08727 D6 -3.03583 0.00009 0.01168 0.00210 0.01376 -3.02207 D7 -3.04889 0.00052 0.00001 0.00827 0.00828 -3.04062 D8 0.11119 0.00004 0.01168 0.01036 0.02203 0.13323 D9 -3.11447 -0.00034 0.00999 0.00756 0.01753 -3.09694 D10 0.05433 -0.00053 0.01291 0.01549 0.02838 0.08271 D11 0.00862 0.00014 -0.00169 0.00547 0.00377 0.01239 D12 -3.10577 -0.00005 0.00123 0.01340 0.01462 -3.09115 D13 3.11847 0.00032 -0.00905 -0.00478 -0.01387 3.10459 D14 -0.02452 0.00036 -0.00979 -0.00414 -0.01397 -0.03849 D15 -0.00609 -0.00013 0.00166 -0.00284 -0.00117 -0.00726 D16 3.13411 -0.00009 0.00092 -0.00220 -0.00127 3.13284 D17 -0.00098 -0.00010 0.00192 -0.00338 -0.00147 -0.00244 D18 3.11504 0.00008 -0.00081 -0.01085 -0.01169 3.10335 D19 0.01157 -0.00003 0.00228 0.00365 0.00594 0.01751 D20 -3.13496 0.00002 -0.00256 0.00695 0.00439 -3.13057 D21 -3.13610 0.00006 0.00011 0.00149 0.00160 -3.13451 D22 0.00054 0.00010 -0.00474 0.00479 0.00006 0.00060 D23 -0.00320 0.00008 -0.00195 -0.00135 -0.00330 -0.00650 D24 3.13985 0.00003 -0.00118 -0.00201 -0.00320 3.13665 D25 -3.13865 -0.00001 0.00024 0.00083 0.00107 -3.13758 D26 0.00439 -0.00006 0.00101 0.00017 0.00117 0.00557 D27 -0.00942 0.00004 -0.00220 -0.00132 -0.00352 -0.01294 D28 3.13692 -0.00001 0.00244 -0.00449 -0.00205 3.13487 Item Value Threshold Converged? Maximum Force 0.000770 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.104842 0.001800 NO RMS Displacement 0.018614 0.001200 NO Predicted change in Energy=-3.573561D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.008242 -0.038194 0.000408 2 6 0 0.000386 0.049822 1.362794 3 6 0 1.336131 0.060624 2.057374 4 6 0 2.579100 0.087559 1.411931 5 6 0 2.550472 -0.034708 4.131039 6 6 0 3.729249 -0.019989 3.381699 7 7 0 3.755988 0.047436 2.045099 8 6 0 1.336069 0.002280 3.455754 9 1 0 0.382875 -0.011004 3.974087 10 1 0 -0.887765 -0.052194 -0.464799 11 1 0 0.829427 -0.260990 -0.537924 12 8 0 -1.044668 0.131756 1.997960 13 1 0 2.650202 0.179807 0.328565 14 1 0 4.698525 -0.058251 3.876028 15 1 0 2.589944 -0.083955 5.215075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.365249 0.000000 3 C 2.450340 1.505580 0.000000 4 C 2.935562 2.579458 1.400819 0.000000 5 C 4.850264 3.764740 2.404953 2.722006 0.000000 6 C 5.027858 4.240904 2.736302 2.283505 1.396869 7 N 4.270093 3.817079 2.419924 1.337003 2.410636 8 C 3.701916 2.483302 1.399596 2.393660 1.390019 9 H 3.991393 2.639858 2.141872 3.376057 2.173401 10 H 1.009674 2.034531 3.364491 3.944717 5.739643 11 H 1.006869 2.096818 2.663786 2.642872 4.981206 12 O 2.264447 1.225678 2.382602 3.671114 4.183631 13 H 2.671173 2.847464 2.174803 1.089609 3.809826 14 H 6.084373 5.329216 3.824569 3.253460 2.163266 15 H 5.818938 4.643681 3.400592 3.807025 1.085871 6 7 8 9 10 6 C 0.000000 7 N 1.338567 0.000000 8 C 2.394429 2.801427 0.000000 9 H 3.398415 3.886169 1.085092 0.000000 10 H 6.009443 5.279579 4.507675 4.617351 0.000000 11 H 4.881648 3.915596 4.034285 4.540941 1.731384 12 O 4.972730 4.801628 2.794608 2.441995 2.474599 13 H 3.244363 2.046161 3.396729 4.297326 3.633243 14 H 1.088725 2.062001 3.389160 4.317023 7.074564 15 H 2.159485 3.380188 2.162140 2.533087 6.660063 11 12 13 14 15 11 H 0.000000 12 O 3.177608 0.000000 13 H 2.064055 4.054782 0.000000 14 H 5.873159 6.045454 4.103267 0.000000 15 H 6.018950 4.858679 4.893995 2.497964 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8918392 1.2317307 0.9372700 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.2482156928 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 off. 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 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.001578 0.015222 -0.002377 Rot= 1.000000 -0.000539 0.000160 0.000364 Ang= -0.08 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986313898 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000111905 0.001211557 -0.000996819 2 6 0.000186520 0.001511040 0.001416163 3 6 -0.000328589 -0.003606064 -0.000255622 4 6 0.000286129 0.002030136 -0.000075193 5 6 0.000089338 -0.000395351 0.000001204 6 6 -0.000073915 0.000280998 0.000211546 7 7 -0.000093529 0.000136624 -0.000093214 8 6 0.000088134 0.000483872 0.000110180 9 1 -0.000013106 -0.000270174 -0.000012985 10 1 -0.000291074 -0.001141483 0.000079304 11 1 0.000417189 -0.000224993 -0.000196956 12 8 -0.000168967 0.000601891 -0.000083521 13 1 -0.000186929 -0.000751890 -0.000120390 14 1 0.000006077 -0.000085059 -0.000004680 15 1 -0.000029182 0.000218897 0.000020982 ------------------------------------------------------------------- Cartesian Forces: Max 0.003606064 RMS 0.000782688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001119741 RMS 0.000339572 Search for a local minimum. Step number 7 out of a maximum of 75 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= 6.76D-06 DEPred=-3.57D-06 R=-1.89D+00 Trust test=-1.89D+00 RLast= 1.07D-01 DXMaxT set to 1.29D-01 ITU= -1 1 1 1 0 -1 0 Eigenvalues --- 0.00214 0.01757 0.02128 0.02155 0.02182 Eigenvalues --- 0.02198 0.02231 0.02420 0.02509 0.03857 Eigenvalues --- 0.04848 0.15972 0.15999 0.15999 0.16000 Eigenvalues --- 0.16001 0.16108 0.22008 0.23199 0.23462 Eigenvalues --- 0.25007 0.25057 0.25479 0.31987 0.34838 Eigenvalues --- 0.34964 0.35294 0.35392 0.42028 0.44048 Eigenvalues --- 0.45850 0.46074 0.46593 0.46718 0.53115 Eigenvalues --- 0.55529 0.56892 0.928491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.90072975D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.23498 -4.81093 6.18533 -2.37331 -0.23608 Iteration 1 RMS(Cart)= 0.04330383 RMS(Int)= 0.00269532 Iteration 2 RMS(Cart)= 0.00228007 RMS(Int)= 0.00082887 Iteration 3 RMS(Cart)= 0.00000436 RMS(Int)= 0.00082886 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082886 Iteration 1 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57995 0.00112 -0.00027 0.00087 0.00060 2.58055 R2 1.90801 0.00024 -0.00008 0.00027 0.00019 1.90820 R3 1.90271 0.00049 -0.00007 0.00053 0.00046 1.90317 R4 2.84513 -0.00034 0.00009 -0.00045 -0.00037 2.84477 R5 2.31620 0.00014 0.00032 0.00000 0.00032 2.31651 R6 2.64716 0.00007 0.00030 -0.00011 0.00017 2.64734 R7 2.64485 0.00011 0.00023 0.00003 0.00024 2.64510 R8 2.52657 -0.00004 -0.00053 0.00021 -0.00033 2.52624 R9 2.05906 0.00004 0.00019 0.00003 0.00022 2.05928 R10 2.63970 -0.00005 -0.00054 0.00016 -0.00036 2.63934 R11 2.62676 0.00001 0.00002 0.00000 0.00002 2.62678 R12 2.05200 0.00001 0.00000 0.00001 0.00001 2.05201 R13 2.52952 0.00021 0.00035 0.00003 0.00040 2.52992 R14 2.05739 0.00001 -0.00004 0.00002 -0.00002 2.05738 R15 2.05053 0.00001 -0.00009 0.00003 -0.00006 2.05047 A1 2.04381 -0.00019 0.00143 -0.00146 0.00383 2.04764 A2 2.15615 -0.00007 0.00824 -0.00298 0.00912 2.16528 A3 2.06503 0.00007 0.00271 -0.00133 0.00523 2.07026 A4 2.04399 -0.00040 0.00300 -0.00172 0.00131 2.04530 A5 2.12509 0.00005 -0.00222 0.00092 -0.00127 2.12382 A6 2.11402 0.00036 -0.00083 0.00085 0.00004 2.11407 A7 2.18315 -0.00028 0.00309 -0.00146 0.00170 2.18485 A8 2.04946 0.00025 -0.00180 0.00101 -0.00071 2.04875 A9 2.05015 0.00005 -0.00106 0.00049 -0.00056 2.04958 A10 2.16793 -0.00009 0.00040 -0.00033 0.00010 2.16803 A11 2.11490 -0.00013 0.00223 -0.00110 0.00122 2.11612 A12 1.99979 0.00023 -0.00227 0.00135 -0.00083 1.99896 A13 2.06731 -0.00004 -0.00015 -0.00003 -0.00015 2.06716 A14 2.10057 0.00005 0.00053 -0.00006 0.00047 2.10104 A15 2.11525 -0.00001 -0.00036 0.00009 -0.00027 2.11498 A16 2.15681 0.00002 -0.00034 0.00015 -0.00018 2.15663 A17 2.10290 0.00000 0.00058 -0.00020 0.00036 2.10326 A18 2.02346 -0.00002 -0.00023 0.00008 -0.00016 2.02330 A19 2.04520 0.00004 0.00038 -0.00003 0.00034 2.04553 A20 2.07883 0.00001 0.00086 -0.00028 0.00057 2.07940 A21 2.06897 -0.00001 -0.00079 0.00022 -0.00056 2.06841 A22 2.13539 0.00000 -0.00007 0.00005 -0.00002 2.13537 D1 3.13405 -0.00110 0.03864 -0.00944 0.02918 -3.11996 D2 -0.02135 -0.00086 0.05168 -0.00564 0.04603 0.02469 D3 0.20010 -0.00003 -0.19549 0.02321 -0.17227 0.02783 D4 -2.95529 0.00022 -0.18245 0.02701 -0.15542 -3.11071 D5 0.08727 0.00087 0.00000 0.00000 -0.00001 0.08726 D6 -3.02207 0.00015 -0.02977 -0.00169 -0.03145 -3.05352 D7 -3.04062 0.00063 -0.01297 -0.00378 -0.01675 -3.05736 D8 0.13323 -0.00009 -0.04274 -0.00546 -0.04819 0.08504 D9 -3.09694 -0.00057 -0.03765 0.00133 -0.03629 -3.13323 D10 0.08271 -0.00093 -0.06432 0.00425 -0.06004 0.02266 D11 0.01239 0.00015 -0.00787 0.00303 -0.00483 0.00756 D12 -3.09115 -0.00021 -0.03454 0.00595 -0.02858 -3.11973 D13 3.10459 0.00051 0.02907 0.00023 0.02935 3.13395 D14 -0.03849 0.00056 0.02987 -0.00006 0.02985 -0.00864 D15 -0.00726 -0.00015 0.00165 -0.00129 0.00035 -0.00690 D16 3.13284 -0.00010 0.00245 -0.00158 0.00085 3.13370 D17 -0.00244 -0.00011 0.00363 -0.00256 0.00107 -0.00137 D18 3.10335 0.00022 0.02873 -0.00534 0.02343 3.12678 D19 0.01751 -0.00008 -0.01280 0.00118 -0.01163 0.00588 D20 -3.13057 0.00000 -0.01362 0.00676 -0.00687 -3.13744 D21 -3.13451 0.00008 -0.00429 0.00017 -0.00412 -3.13863 D22 0.00060 0.00016 -0.00511 0.00575 0.00064 0.00124 D23 -0.00650 0.00011 0.00788 -0.00064 0.00724 0.00074 D24 3.13665 0.00007 0.00705 -0.00034 0.00672 -3.13982 D25 -3.13758 -0.00005 -0.00071 0.00038 -0.00033 -3.13791 D26 0.00557 -0.00010 -0.00154 0.00068 -0.00085 0.00472 D27 -0.01294 0.00007 0.00700 0.00038 0.00738 -0.00556 D28 3.13487 0.00000 0.00779 -0.00497 0.00282 3.13769 Item Value Threshold Converged? Maximum Force 0.001120 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.247738 0.001800 NO RMS Displacement 0.043548 0.001200 NO Predicted change in Energy=-6.853367D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.002252 -0.046841 0.001865 2 6 0 -0.000605 0.030371 1.365246 3 6 0 1.336265 0.024317 2.057294 4 6 0 2.579429 0.045782 1.411825 5 6 0 2.550987 -0.021918 4.133024 6 6 0 3.729760 -0.005816 3.384057 7 7 0 3.756146 0.030677 2.046036 8 6 0 1.336693 -0.006098 3.456689 9 1 0 0.383382 -0.015531 3.974830 10 1 0 -0.892535 -0.023575 -0.465531 11 1 0 0.836181 -0.129892 -0.556650 12 8 0 -1.044581 0.098613 2.004116 13 1 0 2.651527 0.090197 0.325394 14 1 0 4.699330 -0.021337 3.879028 15 1 0 2.589948 -0.048950 5.217866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.365569 0.000000 3 C 2.451416 1.505386 0.000000 4 C 2.939117 2.580500 1.400910 0.000000 5 C 4.854189 3.764831 2.405482 2.722190 0.000000 6 C 5.033411 4.241760 2.736791 2.283774 1.396680 7 N 4.275087 3.817938 2.419915 1.336830 2.410537 8 C 3.703809 2.482706 1.399726 2.393439 1.390032 9 H 3.991327 2.638083 2.141616 3.375704 2.173379 10 H 1.009774 2.037202 3.366673 3.947633 5.744959 11 H 1.007112 2.102279 2.665814 2.635274 4.994523 12 O 2.264073 1.225846 2.382598 3.672472 4.180297 13 H 2.672473 2.849329 2.175714 1.089725 3.810606 14 H 6.090615 5.330212 3.825050 3.253549 2.163305 15 H 5.822615 4.643268 3.400927 3.807235 1.085878 6 7 8 9 10 6 C 0.000000 7 N 1.338778 0.000000 8 C 2.394169 2.800900 0.000000 9 H 3.398139 3.885603 1.085063 0.000000 10 H 6.015418 5.284046 4.511493 4.620047 0.000000 11 H 4.890538 3.914838 4.046322 4.555482 1.734377 12 O 4.970862 4.801391 2.791308 2.436354 2.477338 13 H 3.244568 2.045564 3.397509 4.298144 3.633027 14 H 1.088716 2.062077 3.389090 4.317014 7.081253 15 H 2.159603 3.380364 2.161997 2.532822 6.665533 11 12 13 14 15 11 H 0.000000 12 O 3.185436 0.000000 13 H 2.030252 4.059482 0.000000 14 H 5.883107 6.043360 4.102956 0.000000 15 H 6.035502 4.853840 4.894837 2.498547 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8930617 1.2315718 0.9363824 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.2094853505 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.60D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.003337 -0.043868 0.004887 Rot= 0.999998 0.001787 -0.000323 -0.001104 Ang= 0.24 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986270233 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000072521 0.000671050 -0.000013641 2 6 0.000026251 0.000134116 -0.000061611 3 6 -0.000046680 -0.000737301 -0.000041843 4 6 0.000098123 0.000395667 0.000178756 5 6 0.000029771 -0.000122166 -0.000028869 6 6 -0.000045063 -0.000033422 0.000018849 7 7 -0.000058757 0.000067822 -0.000102137 8 6 0.000020951 0.000126516 -0.000016731 9 1 -0.000003663 -0.000086395 -0.000010871 10 1 0.000087720 -0.000375664 0.000071485 11 1 -0.000190401 -0.000229101 0.000061769 12 8 0.000021904 0.000167544 -0.000092430 13 1 0.000135287 -0.000093054 0.000042820 14 1 -0.000000894 0.000013844 -0.000006564 15 1 -0.000002028 0.000100542 0.000001015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737301 RMS 0.000189125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000339905 RMS 0.000123824 Search for a local minimum. Step number 8 out of a maximum of 75 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 4.37D-05 DEPred=-6.85D-05 R=-6.37D-01 Trust test=-6.37D-01 RLast= 2.63D-01 DXMaxT set to 6.47D-02 ITU= -1 -1 1 1 1 0 -1 0 Eigenvalues --- 0.00002 0.01602 0.01839 0.02127 0.02164 Eigenvalues --- 0.02203 0.02233 0.02383 0.02467 0.02642 Eigenvalues --- 0.05324 0.15935 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16656 0.22004 0.23191 0.23528 Eigenvalues --- 0.25004 0.25074 0.30367 0.34439 0.34962 Eigenvalues --- 0.35279 0.35367 0.35408 0.42128 0.44054 Eigenvalues --- 0.45846 0.46123 0.46594 0.48140 0.55125 Eigenvalues --- 0.56836 0.62129 0.932301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 1.51D-05 Eigenvector: D3 D4 D2 D1 D10 1 0.64209 0.60136 -0.29897 -0.25825 0.14035 D8 D6 D9 D14 D13 1 0.13115 0.09066 0.07874 -0.07167 -0.06871 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.73322519D-05. Rare condition: small coef for last iteration: -0.300D+01 DidBck=T Rises=F En-DIIS coefs: 0.06737 0.23717 0.46557 0.10581 0.12407 Iteration 1 RMS(Cart)= 0.15095164 RMS(Int)= 0.49124952 Iteration 2 RMS(Cart)= 0.14070543 RMS(Int)= 0.44324532 Iteration 3 RMS(Cart)= 0.05909014 RMS(Int)= 0.41219755 Iteration 4 RMS(Cart)= 0.02014999 RMS(Int)= 0.39577491 Iteration 5 RMS(Cart)= 0.01827450 RMS(Int)= 0.38352406 Iteration 6 RMS(Cart)= 0.01798686 RMS(Int)= 0.37210007 Iteration 7 RMS(Cart)= 0.01811095 RMS(Int)= 0.36180672 Iteration 8 RMS(Cart)= 0.01819339 RMS(Int)= 0.35260834 Iteration 9 RMS(Cart)= 0.01830053 RMS(Int)= 0.34453050 Iteration 10 RMS(Cart)= 0.01845167 RMS(Int)= 0.33758991 Iteration 11 RMS(Cart)= 0.01868670 RMS(Int)= 0.33179124 Iteration 12 RMS(Cart)= 0.01807890 RMS(Int)= 0.32650148 Iteration 13 RMS(Cart)= 0.01619164 RMS(Int)= 0.31930270 Iteration 14 RMS(Cart)= 0.01600931 RMS(Int)= 0.31180453 Iteration 15 RMS(Cart)= 0.01663624 RMS(Int)= 0.30437674 Iteration 16 RMS(Cart)= 0.01794876 RMS(Int)= 0.29672346 Iteration 17 RMS(Cart)= 0.02047246 RMS(Int)= 0.28788268 Iteration 18 RMS(Cart)= 0.02421196 RMS(Int)= 0.27610684 Iteration 19 RMS(Cart)= 0.02783684 RMS(Int)= 0.25986879 Iteration 20 RMS(Cart)= 0.03100070 RMS(Int)= 0.23933234 Iteration 21 RMS(Cart)= 0.03567246 RMS(Int)= 0.21578551 Iteration 22 RMS(Cart)= 0.04231094 RMS(Int)= 0.19115929 Iteration 23 RMS(Cart)= 0.04489115 RMS(Int)= 0.16769804 Iteration 24 RMS(Cart)= 0.02257813 RMS(Int)= 0.15455746 Iteration 25 RMS(Cart)= 0.00808813 RMS(Int)= 0.14947305 Iteration 26 RMS(Cart)= 0.00380013 RMS(Int)= 0.14715757 Iteration 27 RMS(Cart)= 0.00184664 RMS(Int)= 0.14606808 Iteration 28 RMS(Cart)= 0.00090074 RMS(Int)= 0.14554759 Iteration 29 RMS(Cart)= 0.00044044 RMS(Int)= 0.14529701 Iteration 30 RMS(Cart)= 0.00021545 RMS(Int)= 0.14517587 Iteration 31 RMS(Cart)= 0.00010537 RMS(Int)= 0.14511718 Iteration 32 RMS(Cart)= 0.00005150 RMS(Int)= 0.14508870 Iteration 33 RMS(Cart)= 0.00002515 RMS(Int)= 0.14507488 Iteration 34 RMS(Cart)= 0.00001227 RMS(Int)= 0.14506816 Iteration 35 RMS(Cart)= 0.00000599 RMS(Int)= 0.14506490 Iteration 36 RMS(Cart)= 0.00000292 RMS(Int)= 0.14506332 Iteration 37 RMS(Cart)= 0.00000142 RMS(Int)= 0.14506255 Iteration 38 RMS(Cart)= 0.00000069 RMS(Int)= 0.14506217 Iteration 1 RMS(Cart)= 0.00046117 RMS(Int)= 0.00030431 Iteration 2 RMS(Cart)= 0.00025065 RMS(Int)= 0.00033997 Iteration 3 RMS(Cart)= 0.00013623 RMS(Int)= 0.00038385 Iteration 4 RMS(Cart)= 0.00007404 RMS(Int)= 0.00041267 Iteration 5 RMS(Cart)= 0.00004024 RMS(Int)= 0.00042948 Iteration 6 RMS(Cart)= 0.00002187 RMS(Int)= 0.00043891 Iteration 7 RMS(Cart)= 0.00001188 RMS(Int)= 0.00044412 Iteration 8 RMS(Cart)= 0.00000646 RMS(Int)= 0.00044697 Iteration 9 RMS(Cart)= 0.00000351 RMS(Int)= 0.00044853 Iteration 10 RMS(Cart)= 0.00000191 RMS(Int)= 0.00044938 Iteration 11 RMS(Cart)= 0.00000104 RMS(Int)= 0.00044984 Iteration 12 RMS(Cart)= 0.00000056 RMS(Int)= 0.00045009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58055 -0.00013 -0.00047 -0.01785 -0.01832 2.56223 R2 1.90820 -0.00012 -0.00018 -0.00793 -0.00812 1.90008 R3 1.90317 -0.00017 -0.00035 -0.01315 -0.01350 1.88967 R4 2.84477 0.00013 0.00023 0.00662 0.00685 2.85162 R5 2.31651 -0.00006 -0.00015 -0.00373 -0.00388 2.31263 R6 2.64734 0.00012 -0.00003 0.00090 0.00518 2.65251 R7 2.64510 -0.00001 -0.00011 -0.00288 0.00014 2.64524 R8 2.52624 -0.00011 0.00007 -0.00148 -0.00008 2.52616 R9 2.05928 -0.00004 -0.00011 -0.00302 -0.00313 2.05615 R10 2.63934 -0.00006 0.00011 0.00047 -0.00384 2.63550 R11 2.62678 -0.00001 -0.00002 -0.00035 -0.00164 2.62514 R12 2.05201 0.00000 -0.00001 -0.00034 -0.00035 2.05167 R13 2.52992 -0.00003 -0.00017 -0.00312 -0.00651 2.52341 R14 2.05738 0.00000 0.00000 -0.00015 -0.00015 2.05722 R15 2.05047 0.00000 0.00002 0.00029 0.00031 2.05078 A1 2.04764 -0.00003 -0.00174 0.00972 -0.06433 1.98330 A2 2.16528 0.00007 -0.00386 -0.03208 -0.06299 2.10228 A3 2.07026 -0.00004 -0.00231 0.00217 -1.15356 0.91669 A4 2.04530 0.00034 -0.00023 0.00731 0.00222 2.04751 A5 2.12382 -0.00024 0.00039 0.00203 -0.00275 2.12106 A6 2.11407 -0.00010 -0.00018 -0.00887 -0.01370 2.10037 A7 2.18485 0.00032 -0.00040 0.00423 -0.02340 2.16145 A8 2.04875 -0.00020 0.00009 -0.00462 -0.03162 2.01713 A9 2.04958 -0.00012 0.00015 0.00014 -0.01012 2.03946 A10 2.16803 0.00007 0.00002 0.00279 0.00355 2.17157 A11 2.11612 0.00011 -0.00028 0.00345 -0.01130 2.10482 A12 1.99896 -0.00017 0.00006 -0.00914 -0.02343 1.97553 A13 2.06716 0.00001 0.00007 0.00169 0.00068 2.06784 A14 2.10104 0.00000 -0.00019 -0.00296 -0.00267 2.09836 A15 2.11498 0.00000 0.00010 0.00124 0.00181 2.11680 A16 2.15663 -0.00001 0.00006 0.00079 -0.00315 2.15348 A17 2.10326 0.00001 -0.00012 -0.00069 -0.00081 2.10245 A18 2.02330 0.00000 0.00005 -0.00023 -0.00021 2.02309 A19 2.04553 0.00000 -0.00014 -0.00303 0.00077 2.04630 A20 2.07940 0.00005 -0.00019 -0.00236 0.00395 2.08335 A21 2.06841 -0.00003 0.00021 0.00334 0.00026 2.06867 A22 2.13537 -0.00002 -0.00001 -0.00099 -0.00429 2.13108 D1 -3.11996 -0.00034 -0.02225 -1.13207 -1.23872 1.92451 D2 0.02469 -0.00029 -0.03039 -1.30497 -1.42178 -1.39710 D3 0.02783 0.00017 0.08791 2.75429 2.92862 2.95645 D4 -3.11071 0.00021 0.07977 2.58139 2.74556 -0.36516 D5 0.08726 0.00026 0.00001 0.00000 0.00001 0.08727 D6 -3.05352 0.00009 0.01505 0.38161 0.39220 -2.66132 D7 -3.05736 0.00021 0.00810 0.17190 0.18081 -2.87655 D8 0.08504 0.00005 0.02314 0.55351 0.57301 0.65804 D9 -3.13323 -0.00013 0.01550 0.32691 0.34337 -2.78985 D10 0.02266 -0.00015 0.02657 0.58764 0.61358 0.63624 D11 0.00756 0.00004 0.00045 -0.05487 -0.05341 -0.04585 D12 -3.11973 0.00001 0.01151 0.20586 0.21679 -2.90294 D13 3.13395 0.00011 -0.01291 -0.28660 -0.29857 2.83538 D14 -0.00864 0.00013 -0.01328 -0.29884 -0.31138 -0.32002 D15 -0.00690 -0.00004 0.00096 0.06481 0.06523 0.05833 D16 3.13370 -0.00002 0.00059 0.05256 0.05242 -3.09707 D17 -0.00137 -0.00001 0.00058 0.05537 0.05521 0.05384 D18 3.12678 0.00001 -0.00983 -0.18958 -0.19731 2.92947 D19 0.00588 0.00000 0.00452 0.08239 0.08683 0.09271 D20 -3.13744 -0.00003 0.00199 -0.01567 -0.01351 3.13224 D21 -3.13863 0.00006 0.00205 0.06752 0.06941 -3.06922 D22 0.00124 0.00003 -0.00048 -0.03054 -0.03093 -0.02969 D23 0.00074 0.00002 -0.00326 -0.07802 -0.08152 -0.08078 D24 -3.13982 0.00000 -0.00288 -0.06529 -0.06823 3.07513 D25 -3.13791 -0.00003 -0.00076 -0.06302 -0.06390 3.08138 D26 0.00472 -0.00005 -0.00038 -0.05028 -0.05061 -0.04590 D27 -0.00556 -0.00001 -0.00312 -0.06894 -0.07156 -0.07712 D28 3.13769 0.00002 -0.00069 0.02500 0.02459 -3.12091 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 2.736478 0.001800 NO RMS Displacement 0.534656 0.001200 NO Predicted change in Energy=-9.744615D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.194798 -0.108365 -0.029802 2 6 0 0.103441 0.173138 1.293375 3 6 0 1.394030 0.370660 2.050000 4 6 0 2.660933 0.379421 1.445754 5 6 0 2.532786 -0.139392 4.109015 6 6 0 3.730890 -0.129732 3.395222 7 7 0 3.809658 0.167536 2.095783 8 6 0 1.346795 0.065535 3.415325 9 1 0 0.377758 0.009836 3.900697 10 1 0 -0.073282 -1.049422 -0.261169 11 1 0 -0.611901 -0.402658 -0.542213 12 8 0 -0.968236 0.447395 1.816789 13 1 0 2.801147 0.817203 0.459558 14 1 0 4.679817 -0.278263 3.907671 15 1 0 2.535541 -0.322895 5.179086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.355872 0.000000 3 C 2.448101 1.509011 0.000000 4 C 2.914966 2.570319 1.403650 0.000000 5 C 4.753625 3.731918 2.407584 2.716348 0.000000 6 C 4.922925 4.203317 2.742431 2.281330 1.394649 7 N 4.202553 3.792088 2.424586 1.336788 2.403687 8 C 3.636790 2.461742 1.399801 2.388450 1.389163 9 H 3.936530 2.626793 2.141981 3.372866 2.170209 10 H 1.005479 1.985571 3.084014 3.525779 5.168970 11 H 0.999969 2.052472 3.367692 3.908339 5.620701 12 O 2.251980 1.223793 2.374989 3.648720 4.225609 13 H 2.808773 2.896151 2.169997 1.088070 3.782278 14 H 5.970591 5.289756 3.829940 3.251073 2.160919 15 H 5.714685 4.610847 3.402242 3.800887 1.085695 6 7 8 9 10 6 C 0.000000 7 N 1.335333 0.000000 8 C 2.392162 2.795942 0.000000 9 H 3.393888 3.880789 1.085228 0.000000 10 H 5.356001 4.702493 4.095895 4.318170 0.000000 11 H 5.868366 5.180187 4.440473 4.570451 0.887356 12 O 4.990622 4.794208 2.839102 2.519093 2.712805 13 H 3.221681 2.028890 3.378861 4.285568 3.502297 14 H 1.088636 2.058847 3.386686 4.311701 6.369134 15 H 2.156001 3.372041 2.162141 2.530023 6.077021 11 12 13 14 15 11 H 0.000000 12 O 2.532677 0.000000 13 H 3.760387 4.023317 0.000000 14 H 6.915145 6.066207 4.076632 0.000000 15 H 6.530392 4.916792 4.862543 2.493273 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8897407 1.2220408 0.9567881 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.8556300444 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 9.25D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.213362 0.288915 -0.131272 Rot= 0.999830 -0.006683 0.014451 0.009269 Ang= -2.11 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.857178635 A.U. after 15 cycles NFock= 15 Conv=0.98D-08 -V/T= 2.0084 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.046654381 -0.018835929 -0.056506640 2 6 -0.029510877 0.045039983 0.036568199 3 6 -0.004086168 -0.039382472 -0.007548482 4 6 0.008092444 0.023405312 -0.002876311 5 6 -0.000162215 -0.000895425 0.003033355 6 6 0.001382275 0.006574819 0.004626067 7 7 -0.001051593 -0.000857294 -0.000701811 8 6 -0.001257936 0.006288968 0.003201916 9 1 -0.000207531 -0.000672006 0.000624626 10 1 0.086783062 -0.099165922 0.038526068 11 1 -0.099062325 0.102969609 -0.024392268 12 8 -0.001614629 -0.007992479 0.011857878 13 1 -0.005451511 -0.011602561 -0.006270171 14 1 -0.000071671 -0.003722388 -0.000196997 15 1 -0.000435707 -0.001152213 0.000054571 ------------------------------------------------------------------- Cartesian Forces: Max 0.102969609 RMS 0.034197213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.112064482 RMS 0.024963069 Search for a local minimum. Step number 9 out of a maximum of 75 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 6 DE= 1.29D-01 DEPred=-9.74D-02 R=-1.33D+00 Trust test=-1.33D+00 RLast= 4.58D+00 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 1 1 1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.591 Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01122597 RMS(Int)= 0.00021375 Iteration 2 RMS(Cart)= 0.00019914 RMS(Int)= 0.00004201 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00004201 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56223 0.04678 0.00000 0.02087 0.02087 2.58310 R2 1.90008 0.06081 0.00000 0.02713 0.02713 1.92721 R3 1.88967 0.06211 0.00000 0.02771 0.02771 1.91738 R4 2.85162 -0.00869 0.00000 -0.00388 -0.00388 2.84774 R5 2.31263 0.00470 0.00000 0.00210 0.00210 2.31473 R6 2.65251 0.00359 0.00000 0.00166 0.00166 2.65418 R7 2.64524 0.00398 0.00000 0.00184 0.00184 2.64708 R8 2.52616 0.00208 0.00000 0.00093 0.00093 2.52709 R9 2.05615 0.00031 0.00000 0.00014 0.00014 2.05629 R10 2.63550 0.00153 0.00000 0.00062 0.00062 2.63612 R11 2.62514 0.00099 0.00000 0.00044 0.00044 2.62558 R12 2.05167 0.00025 0.00000 0.00011 0.00011 2.05178 R13 2.52341 0.00568 0.00000 0.00247 0.00247 2.52588 R14 2.05722 0.00035 0.00000 0.00016 0.00016 2.05738 R15 2.05078 0.00050 0.00000 0.00022 0.00022 2.05101 A1 1.98330 -0.03319 0.00000 -0.01481 -0.01472 1.96858 A2 2.10228 -0.06317 0.00000 -0.02818 -0.02814 2.07414 A3 0.91669 0.11206 0.00000 0.05000 0.05025 0.96694 A4 2.04751 -0.02034 0.00000 -0.00914 -0.00914 2.03837 A5 2.12106 0.01945 0.00000 0.00847 0.00847 2.12953 A6 2.10037 0.00197 0.00000 0.00095 0.00095 2.10131 A7 2.16145 -0.00507 0.00000 -0.00226 -0.00226 2.15919 A8 2.01713 0.00476 0.00000 0.00210 0.00210 2.01923 A9 2.03946 0.00262 0.00000 0.00092 0.00092 2.04038 A10 2.17157 -0.00426 0.00000 -0.00177 -0.00177 2.16981 A11 2.10482 -0.00069 0.00000 -0.00040 -0.00040 2.10442 A12 1.97553 0.00659 0.00000 0.00289 0.00289 1.97842 A13 2.06784 -0.00134 0.00000 -0.00059 -0.00059 2.06725 A14 2.09836 0.00103 0.00000 0.00045 0.00045 2.09882 A15 2.11680 0.00030 0.00000 0.00013 0.00013 2.11693 A16 2.15348 0.00069 0.00000 0.00027 0.00027 2.15375 A17 2.10245 -0.00049 0.00000 -0.00020 -0.00020 2.10225 A18 2.02309 0.00010 0.00000 0.00007 0.00007 2.02315 A19 2.04630 0.00198 0.00000 0.00089 0.00089 2.04719 A20 2.08335 0.00049 0.00000 0.00035 0.00035 2.08370 A21 2.06867 0.00039 0.00000 0.00010 0.00010 2.06877 A22 2.13108 -0.00087 0.00000 -0.00046 -0.00046 2.13062 D1 1.92451 -0.05721 0.00000 -0.02489 -0.02478 1.89973 D2 -1.39710 -0.05041 0.00000 -0.02313 -0.02303 -1.42012 D3 2.95645 0.04994 0.00000 0.02292 0.02281 2.97926 D4 -0.36516 0.05673 0.00000 0.02467 0.02457 -0.34059 D5 0.08727 0.00531 0.00000 0.00000 0.00000 0.08727 D6 -2.66132 -0.00213 0.00000 -0.00247 -0.00247 -2.66379 D7 -2.87655 -0.00334 0.00000 -0.00257 -0.00257 -2.87912 D8 0.65804 -0.01078 0.00000 -0.00503 -0.00503 0.65301 D9 -2.78985 -0.00530 0.00000 -0.00193 -0.00192 -2.79178 D10 0.63624 -0.01364 0.00000 -0.00562 -0.00562 0.63062 D11 -0.04585 0.00263 0.00000 0.00080 0.00080 -0.04505 D12 -2.90294 -0.00570 0.00000 -0.00290 -0.00290 -2.90584 D13 2.83538 0.00330 0.00000 0.00109 0.00109 2.83647 D14 -0.32002 0.00385 0.00000 0.00128 0.00128 -0.31873 D15 0.05833 -0.00175 0.00000 -0.00043 -0.00043 0.05790 D16 -3.09707 -0.00119 0.00000 -0.00024 -0.00024 -3.09730 D17 0.05384 -0.00250 0.00000 -0.00095 -0.00095 0.05288 D18 2.92947 0.00438 0.00000 0.00209 0.00209 2.93156 D19 0.09271 -0.00104 0.00000 -0.00056 -0.00056 0.09215 D20 3.13224 0.00258 0.00000 0.00116 0.00116 3.13340 D21 -3.06922 -0.00150 0.00000 -0.00080 -0.00080 -3.07002 D22 -0.02969 0.00212 0.00000 0.00092 0.00092 -0.02877 D23 -0.08078 0.00117 0.00000 0.00038 0.00038 -0.08040 D24 3.07513 0.00058 0.00000 0.00017 0.00017 3.07531 D25 3.08138 0.00162 0.00000 0.00062 0.00062 3.08199 D26 -0.04590 0.00104 0.00000 0.00041 0.00041 -0.04548 D27 -0.07712 0.00148 0.00000 0.00075 0.00075 -0.07636 D28 -3.12091 -0.00195 0.00000 -0.00088 -0.00088 -3.12180 Item Value Threshold Converged? Maximum Force 0.112064 0.000450 NO RMS Force 0.025138 0.000300 NO Maximum Displacement 0.054393 0.001800 NO RMS Displacement 0.011313 0.001200 NO Predicted change in Energy=-1.126594D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.205344 -0.105565 -0.037382 2 6 0 0.101569 0.175562 1.296283 3 6 0 1.390881 0.370296 2.051716 4 6 0 2.657004 0.378383 1.443791 5 6 0 2.532896 -0.138831 4.110664 6 6 0 3.729865 -0.130245 3.394322 7 7 0 3.806557 0.165777 2.093133 8 6 0 1.345858 0.066362 3.418380 9 1 0 0.377595 0.011632 3.905665 10 1 0 -0.044499 -1.069260 -0.258594 11 1 0 -0.628088 -0.382559 -0.545463 12 8 0 -0.971346 0.447356 1.821036 13 1 0 2.793754 0.812961 0.455612 14 1 0 4.679616 -0.280038 3.905052 15 1 0 2.537170 -0.321831 5.180876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366917 0.000000 3 C 2.448728 1.506959 0.000000 4 C 2.904947 2.567712 1.404530 0.000000 5 C 4.756563 3.732418 2.408875 2.719398 0.000000 6 C 4.919293 4.202358 2.742987 2.283484 1.394975 7 N 4.193024 3.789723 2.424672 1.337280 2.405293 8 C 3.643161 2.462413 1.400776 2.390703 1.389396 9 H 3.948547 2.629056 2.143015 3.375060 2.170251 10 H 1.019835 1.997138 3.077363 3.505981 5.157430 11 H 1.014633 2.058136 3.374665 3.915098 5.633005 12 O 2.268048 1.224902 2.374714 3.648561 4.226787 13 H 2.790447 2.891516 2.170611 1.088144 3.785943 14 H 5.965931 5.288834 3.830609 3.253042 2.161162 15 H 5.719651 4.611900 3.403625 3.804006 1.085754 6 7 8 9 10 6 C 0.000000 7 N 1.336639 0.000000 8 C 2.392221 2.796641 0.000000 9 H 3.394011 3.881599 1.085346 0.000000 10 H 5.335856 4.678308 4.091805 4.322909 0.000000 11 H 5.880248 5.189310 4.450848 4.580319 0.945742 12 O 4.991016 4.793922 2.840088 2.520947 2.735696 13 H 3.225207 2.031278 3.381095 4.287519 3.479730 14 H 1.088720 2.060105 3.386854 4.311897 6.346343 15 H 2.156618 3.373910 2.162478 2.530045 6.067248 11 12 13 14 15 11 H 0.000000 12 O 2.531186 0.000000 13 H 3.760375 4.021695 0.000000 14 H 6.927432 6.066762 4.080412 0.000000 15 H 6.543203 4.918319 4.866386 2.493902 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8684793 1.2239067 0.9565337 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.4119140164 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 9.27D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.000482 0.002277 -0.000398 Rot= 1.000000 -0.000198 0.000056 0.000039 Ang= -0.02 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.873810043 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0086 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.024860660 -0.033744260 -0.056979837 2 6 -0.028030797 0.043458069 0.031553196 3 6 -0.003241248 -0.039070515 -0.006644410 4 6 0.007899465 0.022927229 -0.001692026 5 6 -0.000159308 -0.000785761 0.002535376 6 6 0.001141985 0.006738367 0.003539134 7 7 -0.001306841 -0.000951035 -0.000068306 8 6 -0.001039693 0.006356716 0.002658941 9 1 -0.000155638 -0.000675330 0.000537124 10 1 0.081172994 -0.073333793 0.035048054 11 1 -0.076283766 0.094050998 -0.012125206 12 8 0.000900157 -0.008694882 0.007892455 13 1 -0.005229266 -0.011516631 -0.005944917 14 1 -0.000116678 -0.003629136 -0.000310154 15 1 -0.000412027 -0.001130037 0.000000577 ------------------------------------------------------------------- Cartesian Forces: Max 0.094050998 RMS 0.029559557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.099899547 RMS 0.021253691 Search for a local minimum. Step number 10 out of a maximum of 75 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 10 6 ITU= 0 -1 -1 -1 1 1 1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.706 Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01112744 RMS(Int)= 0.00019122 Iteration 2 RMS(Cart)= 0.00017957 RMS(Int)= 0.00004107 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004107 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58310 0.03816 0.00000 0.01910 0.01910 2.60220 R2 1.92721 0.04181 0.00000 0.02092 0.02092 1.94813 R3 1.91738 0.04306 0.00000 0.02155 0.02155 1.93893 R4 2.84774 -0.00775 0.00000 -0.00388 -0.00388 2.84386 R5 2.31473 0.00067 0.00000 0.00033 0.00033 2.31506 R6 2.65418 0.00302 0.00000 0.00158 0.00158 2.65575 R7 2.64708 0.00303 0.00000 0.00159 0.00159 2.64867 R8 2.52709 0.00137 0.00000 0.00069 0.00069 2.52778 R9 2.05629 0.00014 0.00000 0.00007 0.00007 2.05637 R10 2.63612 0.00122 0.00000 0.00054 0.00054 2.63666 R11 2.62558 0.00066 0.00000 0.00033 0.00033 2.62591 R12 2.05178 0.00019 0.00000 0.00009 0.00009 2.05187 R13 2.52588 0.00422 0.00000 0.00204 0.00204 2.52792 R14 2.05738 0.00025 0.00000 0.00013 0.00013 2.05751 R15 2.05101 0.00041 0.00000 0.00021 0.00021 2.05121 A1 1.96858 -0.02639 0.00000 -0.01321 -0.01313 1.95545 A2 2.07414 -0.05887 0.00000 -0.02946 -0.02942 2.04472 A3 0.96694 0.09990 0.00000 0.05000 0.05024 1.01718 A4 2.03837 -0.01759 0.00000 -0.00887 -0.00887 2.02950 A5 2.12953 0.01537 0.00000 0.00747 0.00747 2.13701 A6 2.10131 0.00327 0.00000 0.00171 0.00171 2.10303 A7 2.15919 -0.00463 0.00000 -0.00231 -0.00232 2.15688 A8 2.01923 0.00462 0.00000 0.00229 0.00229 2.02151 A9 2.04038 0.00229 0.00000 0.00088 0.00088 2.04126 A10 2.16981 -0.00367 0.00000 -0.00169 -0.00169 2.16811 A11 2.10442 -0.00078 0.00000 -0.00048 -0.00048 2.10394 A12 1.97842 0.00605 0.00000 0.00298 0.00297 1.98139 A13 2.06725 -0.00120 0.00000 -0.00060 -0.00060 2.06665 A14 2.09882 0.00094 0.00000 0.00046 0.00046 2.09928 A15 2.11693 0.00026 0.00000 0.00013 0.00013 2.11706 A16 2.15375 0.00071 0.00000 0.00032 0.00032 2.15407 A17 2.10225 -0.00041 0.00000 -0.00018 -0.00018 2.10207 A18 2.02315 -0.00001 0.00000 0.00002 0.00002 2.02317 A19 2.04719 0.00171 0.00000 0.00086 0.00086 2.04805 A20 2.08370 0.00033 0.00000 0.00031 0.00031 2.08401 A21 2.06877 0.00041 0.00000 0.00013 0.00013 2.06891 A22 2.13062 -0.00074 0.00000 -0.00044 -0.00044 2.13018 D1 1.89973 -0.05099 0.00000 -0.02484 -0.02474 1.87499 D2 -1.42012 -0.04419 0.00000 -0.02280 -0.02269 -1.44281 D3 2.97926 0.04323 0.00000 0.02232 0.02221 3.00147 D4 -0.34059 0.05003 0.00000 0.02437 0.02426 -0.31633 D5 0.08727 0.00501 0.00000 0.00000 0.00000 0.08727 D6 -2.66379 -0.00230 0.00000 -0.00276 -0.00276 -2.66655 D7 -2.87912 -0.00303 0.00000 -0.00266 -0.00266 -2.88178 D8 0.65301 -0.01034 0.00000 -0.00542 -0.00542 0.64759 D9 -2.79178 -0.00523 0.00000 -0.00215 -0.00215 -2.79393 D10 0.63062 -0.01344 0.00000 -0.00623 -0.00623 0.62439 D11 -0.04505 0.00262 0.00000 0.00091 0.00091 -0.04414 D12 -2.90584 -0.00559 0.00000 -0.00317 -0.00317 -2.90901 D13 2.83647 0.00337 0.00000 0.00128 0.00128 2.83775 D14 -0.31873 0.00391 0.00000 0.00149 0.00150 -0.31724 D15 0.05790 -0.00176 0.00000 -0.00051 -0.00051 0.05739 D16 -3.09730 -0.00122 0.00000 -0.00029 -0.00030 -3.09760 D17 0.05288 -0.00247 0.00000 -0.00107 -0.00107 0.05182 D18 2.93156 0.00436 0.00000 0.00232 0.00233 2.93389 D19 0.09215 -0.00102 0.00000 -0.00061 -0.00061 0.09153 D20 3.13340 0.00254 0.00000 0.00128 0.00128 3.13468 D21 -3.07002 -0.00146 0.00000 -0.00087 -0.00087 -3.07090 D22 -0.02877 0.00209 0.00000 0.00102 0.00102 -0.02775 D23 -0.08040 0.00117 0.00000 0.00043 0.00043 -0.07997 D24 3.07531 0.00059 0.00000 0.00020 0.00020 3.07551 D25 3.08199 0.00161 0.00000 0.00069 0.00069 3.08269 D26 -0.04548 0.00103 0.00000 0.00046 0.00047 -0.04502 D27 -0.07636 0.00147 0.00000 0.00083 0.00083 -0.07553 D28 -3.12180 -0.00191 0.00000 -0.00097 -0.00097 -3.12277 Item Value Threshold Converged? Maximum Force 0.099900 0.000450 NO RMS Force 0.021399 0.000300 NO Maximum Displacement 0.057155 0.001800 NO RMS Displacement 0.011203 0.001200 NO Predicted change in Energy=-9.781567D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.215556 -0.103385 -0.044323 2 6 0 0.099482 0.177228 1.298800 3 6 0 1.387432 0.369266 2.053154 4 6 0 2.652746 0.376681 1.441620 5 6 0 2.532775 -0.138025 4.111985 6 6 0 3.728529 -0.130562 3.393049 7 7 0 3.803069 0.163707 2.090229 8 6 0 1.344679 0.067039 3.421130 9 1 0 0.377225 0.013321 3.910374 10 1 0 -0.014253 -1.085911 -0.255512 11 1 0 -0.642305 -0.361207 -0.544678 12 8 0 -0.974370 0.445993 1.823610 13 1 0 2.785844 0.807489 0.451251 14 1 0 4.679130 -0.281428 3.902021 15 1 0 2.538638 -0.320207 5.182380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.377024 0.000000 3 C 2.448694 1.504907 0.000000 4 C 2.894544 2.565022 1.405364 0.000000 5 C 4.758739 3.732869 2.409967 2.722162 0.000000 6 C 4.915002 4.201261 2.743334 2.285318 1.395261 7 N 4.183049 3.787229 2.424651 1.337645 2.406697 8 C 3.648743 2.463117 1.401616 2.392776 1.389569 9 H 3.959720 2.631412 2.143941 3.377095 2.170241 10 H 1.030908 2.006076 3.067931 3.483148 5.144013 11 H 1.026037 2.058779 3.376708 3.917553 5.640519 12 O 2.281866 1.225079 2.374170 3.647834 4.228215 13 H 2.771582 2.886539 2.171103 1.088182 3.789329 14 H 5.960606 5.287751 3.831056 3.254675 2.161364 15 H 5.723822 4.612929 3.404806 3.806830 1.085803 6 7 8 9 10 6 C 0.000000 7 N 1.337719 0.000000 8 C 2.392190 2.797199 0.000000 9 H 3.394048 3.882261 1.085455 0.000000 10 H 5.313484 4.651451 4.085791 4.326219 0.000000 11 H 5.887536 5.194191 4.456359 4.585543 1.001630 12 O 4.991273 4.793192 2.841420 2.523609 2.755232 13 H 3.228431 2.033580 3.383105 4.289251 3.453263 14 H 1.088786 2.061121 3.386923 4.311999 6.321402 15 H 2.157200 3.375553 2.162752 2.530008 6.055925 11 12 13 14 15 11 H 0.000000 12 O 2.524010 0.000000 13 H 3.756319 4.019111 0.000000 14 H 6.935212 6.067207 4.083881 0.000000 15 H 6.551280 4.920327 4.869947 2.494500 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8505993 1.2259834 0.9565032 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0869281681 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 9.28D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.000568 0.000706 -0.001104 Rot= 1.000000 -0.000134 0.000086 -0.000020 Ang= -0.02 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.887475745 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.007216941 -0.044190153 -0.055523086 2 6 -0.025267939 0.041787231 0.026840485 3 6 -0.002366650 -0.038686470 -0.005682662 4 6 0.007601995 0.022453954 -0.000606801 5 6 -0.000150274 -0.000695085 0.002105229 6 6 0.000942100 0.006842608 0.002642172 7 7 -0.001457049 -0.001016208 0.000422641 8 6 -0.000860127 0.006414603 0.002167422 9 1 -0.000114850 -0.000677722 0.000459751 10 1 0.076444773 -0.053867126 0.032066000 11 1 -0.058527105 0.086687006 -0.003762638 12 8 0.002069964 -0.009001465 0.004953962 13 1 -0.004996529 -0.011408015 -0.005639372 14 1 -0.000151725 -0.003533952 -0.000397582 15 1 -0.000383525 -0.001109204 -0.000045522 ------------------------------------------------------------------- Cartesian Forces: Max 0.086687006 RMS 0.026431696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090357848 RMS 0.018489644 Search for a local minimum. Step number 11 out of a maximum of 75 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 11 6 ITU= 0 0 -1 -1 -1 1 1 1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.825 Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01105412 RMS(Int)= 0.00017318 Iteration 2 RMS(Cart)= 0.00016304 RMS(Int)= 0.00003820 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003820 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60220 0.03098 0.00000 0.01714 0.01714 2.61934 R2 1.94813 0.02773 0.00000 0.01534 0.01534 1.96348 R3 1.93893 0.02899 0.00000 0.01604 0.01604 1.95497 R4 2.84386 -0.00668 0.00000 -0.00370 -0.00370 2.84017 R5 2.31506 -0.00166 0.00000 -0.00092 -0.00092 2.31414 R6 2.65575 0.00247 0.00000 0.00144 0.00144 2.65719 R7 2.64867 0.00221 0.00000 0.00130 0.00130 2.64997 R8 2.52778 0.00081 0.00000 0.00045 0.00045 2.52823 R9 2.05637 0.00001 0.00000 0.00000 0.00000 2.05637 R10 2.63666 0.00096 0.00000 0.00046 0.00046 2.63712 R11 2.62591 0.00041 0.00000 0.00022 0.00022 2.62613 R12 2.05187 0.00014 0.00000 0.00008 0.00008 2.05195 R13 2.52792 0.00299 0.00000 0.00158 0.00158 2.52951 R14 2.05751 0.00017 0.00000 0.00009 0.00009 2.05760 R15 2.05121 0.00034 0.00000 0.00019 0.00019 2.05140 A1 1.95545 -0.02130 0.00000 -0.01178 -0.01172 1.94374 A2 2.04472 -0.05393 0.00000 -0.02984 -0.02980 2.01492 A3 1.01718 0.09036 0.00000 0.05000 0.05022 1.06740 A4 2.02950 -0.01488 0.00000 -0.00830 -0.00830 2.02120 A5 2.13701 0.01167 0.00000 0.00623 0.00623 2.14323 A6 2.10303 0.00423 0.00000 0.00242 0.00242 2.10544 A7 2.15688 -0.00419 0.00000 -0.00232 -0.00232 2.15456 A8 2.02151 0.00447 0.00000 0.00245 0.00245 2.02396 A9 2.04126 0.00198 0.00000 0.00082 0.00082 2.04207 A10 2.16811 -0.00310 0.00000 -0.00156 -0.00157 2.16655 A11 2.10394 -0.00085 0.00000 -0.00057 -0.00057 2.10337 A12 1.98139 0.00553 0.00000 0.00300 0.00300 1.98439 A13 2.06665 -0.00107 0.00000 -0.00059 -0.00059 2.06606 A14 2.09928 0.00085 0.00000 0.00046 0.00046 2.09975 A15 2.11706 0.00022 0.00000 0.00012 0.00012 2.11718 A16 2.15407 0.00071 0.00000 0.00035 0.00035 2.15442 A17 2.10207 -0.00034 0.00000 -0.00016 -0.00016 2.10190 A18 2.02317 -0.00009 0.00000 -0.00003 -0.00003 2.02314 A19 2.04805 0.00145 0.00000 0.00081 0.00081 2.04886 A20 2.08401 0.00021 0.00000 0.00026 0.00026 2.08428 A21 2.06891 0.00042 0.00000 0.00016 0.00016 2.06907 A22 2.13018 -0.00063 0.00000 -0.00042 -0.00042 2.12976 D1 1.87499 -0.04621 0.00000 -0.02486 -0.02476 1.85023 D2 -1.44281 -0.03940 0.00000 -0.02251 -0.02241 -1.46522 D3 3.00147 0.03800 0.00000 0.02174 0.02164 3.02312 D4 -0.31633 0.04481 0.00000 0.02408 0.02399 -0.29234 D5 0.08727 0.00476 0.00000 0.00000 0.00000 0.08727 D6 -2.66655 -0.00242 0.00000 -0.00303 -0.00303 -2.66957 D7 -2.88178 -0.00276 0.00000 -0.00274 -0.00274 -2.88452 D8 0.64759 -0.00995 0.00000 -0.00576 -0.00576 0.64183 D9 -2.79393 -0.00515 0.00000 -0.00236 -0.00236 -2.79629 D10 0.62439 -0.01322 0.00000 -0.00680 -0.00680 0.61759 D11 -0.04414 0.00260 0.00000 0.00102 0.00102 -0.04312 D12 -2.90901 -0.00547 0.00000 -0.00342 -0.00342 -2.91243 D13 2.83775 0.00344 0.00000 0.00147 0.00148 2.83923 D14 -0.31724 0.00397 0.00000 0.00171 0.00171 -0.31553 D15 0.05739 -0.00178 0.00000 -0.00059 -0.00059 0.05680 D16 -3.09760 -0.00124 0.00000 -0.00036 -0.00036 -3.09796 D17 0.05182 -0.00244 0.00000 -0.00117 -0.00117 0.05065 D18 2.93389 0.00433 0.00000 0.00255 0.00255 2.93644 D19 0.09153 -0.00100 0.00000 -0.00066 -0.00066 0.09087 D20 3.13468 0.00248 0.00000 0.00139 0.00139 3.13607 D21 -3.07090 -0.00143 0.00000 -0.00094 -0.00094 -3.07184 D22 -0.02775 0.00205 0.00000 0.00111 0.00111 -0.02664 D23 -0.07997 0.00117 0.00000 0.00048 0.00048 -0.07948 D24 3.07551 0.00060 0.00000 0.00023 0.00024 3.07575 D25 3.08269 0.00159 0.00000 0.00076 0.00076 3.08345 D26 -0.04502 0.00103 0.00000 0.00051 0.00051 -0.04451 D27 -0.07553 0.00146 0.00000 0.00091 0.00091 -0.07462 D28 -3.12277 -0.00186 0.00000 -0.00104 -0.00104 -3.12381 Item Value Threshold Converged? Maximum Force 0.090358 0.000450 NO RMS Force 0.018613 0.000300 NO Maximum Displacement 0.058518 0.001800 NO RMS Displacement 0.011117 0.001200 NO Predicted change in Energy=-8.648910D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.225090 -0.101772 -0.050627 2 6 0 0.097267 0.178168 1.300874 3 6 0 1.383838 0.367617 2.054335 4 6 0 2.648337 0.374400 1.439367 5 6 0 2.532493 -0.136994 4.113010 6 6 0 3.726993 -0.130655 3.391514 7 7 0 3.799362 0.161410 2.087215 8 6 0 1.343356 0.067556 3.423559 9 1 0 0.376725 0.014859 3.914759 10 1 0 0.016713 -1.099588 -0.251921 11 1 0 -0.654655 -0.338877 -0.540600 12 8 0 -0.977427 0.443432 1.824604 13 1 0 2.777668 0.800931 0.446649 14 1 0 4.678448 -0.282402 3.898733 15 1 0 2.539968 -0.318085 5.183620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.386095 0.000000 3 C 2.448242 1.502951 0.000000 4 C 2.884259 2.562352 1.406125 0.000000 5 C 4.760380 3.733331 2.410847 2.724575 0.000000 6 C 4.910447 4.200126 2.743482 2.286800 1.395502 7 N 4.173135 3.784722 2.424532 1.337883 2.407871 8 C 3.653650 2.463892 1.402301 2.394607 1.389687 9 H 3.969998 2.633849 2.144736 3.378913 2.170184 10 H 1.039027 2.012541 3.056230 3.458113 5.129168 11 H 1.034526 2.055176 3.374652 3.916477 5.644001 12 O 2.293422 1.224591 2.373625 3.646825 4.230039 13 H 2.752782 2.881333 2.171446 1.088184 3.792363 14 H 5.955037 5.286607 3.831290 3.255951 2.161523 15 H 5.727373 4.613976 3.405767 3.809292 1.085844 6 7 8 9 10 6 C 0.000000 7 N 1.338557 0.000000 8 C 2.392078 2.797603 0.000000 9 H 3.394002 3.882761 1.085555 0.000000 10 H 5.289577 4.622782 4.078157 4.328143 0.000000 11 H 5.890985 5.195572 4.457779 4.586839 1.054870 12 O 4.991628 4.792307 2.843233 2.527083 2.771494 13 H 3.231300 2.035757 3.384831 4.290713 3.423864 14 H 1.088837 2.061882 3.386901 4.312011 6.295037 15 H 2.157731 3.376938 2.162965 2.529917 6.043399 11 12 13 14 15 11 H 0.000000 12 O 2.512046 0.000000 13 H 3.748954 4.015881 0.000000 14 H 6.939225 6.067764 4.086987 0.000000 15 H 6.555360 4.922902 4.873151 2.495056 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8360978 1.2280961 0.9566061 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.8608195910 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 9.28D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.000649 -0.000729 -0.001704 Rot= 1.000000 -0.000076 0.000111 -0.000078 Ang= -0.02 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.899003185 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.006961966 -0.051131450 -0.052798290 2 6 -0.021673024 0.040103196 0.022506486 3 6 -0.001524356 -0.038243008 -0.004712805 4 6 0.007217639 0.021992104 0.000346750 5 6 -0.000139080 -0.000622847 0.001745932 6 6 0.000786382 0.006885834 0.001943741 7 7 -0.001511424 -0.001051553 0.000766979 8 6 -0.000728737 0.006457737 0.001745623 9 1 -0.000084686 -0.000679306 0.000393329 10 1 0.072117689 -0.039067953 0.029353303 11 1 -0.044492738 0.080163210 0.001725813 12 8 0.002280963 -0.009000530 0.002883469 13 1 -0.004757659 -0.011277819 -0.005358286 14 1 -0.000176865 -0.003437951 -0.000458838 15 1 -0.000352139 -0.001089666 -0.000083205 ------------------------------------------------------------------- Cartesian Forces: Max 0.080163210 RMS 0.024242849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082417134 RMS 0.016351210 Search for a local minimum. Step number 12 out of a maximum of 75 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 12 6 ITU= 0 0 0 -1 -1 -1 1 1 1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.947 Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01097601 RMS(Int)= 0.00015920 Iteration 2 RMS(Cart)= 0.00014973 RMS(Int)= 0.00003414 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003414 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61934 0.02510 0.00000 0.01523 0.01523 2.63457 R2 1.96348 0.01737 0.00000 0.01054 0.01054 1.97401 R3 1.95497 0.01865 0.00000 0.01131 0.01131 1.96628 R4 2.84017 -0.00558 0.00000 -0.00339 -0.00339 2.83678 R5 2.31414 -0.00272 0.00000 -0.00165 -0.00165 2.31249 R6 2.65719 0.00197 0.00000 0.00127 0.00127 2.65846 R7 2.64997 0.00153 0.00000 0.00101 0.00101 2.65097 R8 2.52823 0.00039 0.00000 0.00024 0.00024 2.52847 R9 2.05637 -0.00010 0.00000 -0.00006 -0.00006 2.05631 R10 2.63712 0.00074 0.00000 0.00037 0.00037 2.63749 R11 2.62613 0.00023 0.00000 0.00014 0.00014 2.62626 R12 2.05195 0.00010 0.00000 0.00006 0.00006 2.05201 R13 2.52951 0.00202 0.00000 0.00115 0.00115 2.53066 R14 2.05760 0.00011 0.00000 0.00007 0.00007 2.05767 R15 2.05140 0.00029 0.00000 0.00017 0.00017 2.05158 A1 1.94374 -0.01738 0.00000 -0.01054 -0.01048 1.93326 A2 2.01492 -0.04856 0.00000 -0.02946 -0.02942 1.98550 A3 1.06740 0.08242 0.00000 0.05000 0.05020 1.11760 A4 2.02120 -0.01226 0.00000 -0.00751 -0.00751 2.01369 A5 2.14323 0.00842 0.00000 0.00487 0.00487 2.14810 A6 2.10544 0.00483 0.00000 0.00302 0.00302 2.10846 A7 2.15456 -0.00376 0.00000 -0.00228 -0.00228 2.15228 A8 2.02396 0.00429 0.00000 0.00258 0.00258 2.02654 A9 2.04207 0.00169 0.00000 0.00073 0.00073 2.04281 A10 2.16655 -0.00258 0.00000 -0.00141 -0.00141 2.16514 A11 2.10337 -0.00091 0.00000 -0.00065 -0.00065 2.10272 A12 1.98439 0.00503 0.00000 0.00299 0.00299 1.98738 A13 2.06606 -0.00095 0.00000 -0.00057 -0.00057 2.06549 A14 2.09975 0.00075 0.00000 0.00045 0.00045 2.10020 A15 2.11718 0.00019 0.00000 0.00011 0.00011 2.11729 A16 2.15442 0.00068 0.00000 0.00037 0.00037 2.15479 A17 2.10190 -0.00027 0.00000 -0.00014 -0.00014 2.10176 A18 2.02314 -0.00014 0.00000 -0.00006 -0.00006 2.02308 A19 2.04886 0.00120 0.00000 0.00074 0.00074 2.04960 A20 2.08428 0.00012 0.00000 0.00023 0.00023 2.08450 A21 2.06907 0.00042 0.00000 0.00018 0.00018 2.06924 A22 2.12976 -0.00054 0.00000 -0.00040 -0.00040 2.12936 D1 1.85023 -0.04236 0.00000 -0.02495 -0.02487 1.82537 D2 -1.46522 -0.03555 0.00000 -0.02232 -0.02223 -1.48745 D3 3.02312 0.03375 0.00000 0.02122 0.02114 3.04425 D4 -0.29234 0.04057 0.00000 0.02386 0.02378 -0.26856 D5 0.08727 0.00456 0.00000 0.00000 0.00000 0.08727 D6 -2.66957 -0.00250 0.00000 -0.00329 -0.00329 -2.67286 D7 -2.88452 -0.00253 0.00000 -0.00281 -0.00281 -2.88732 D8 0.64183 -0.00959 0.00000 -0.00609 -0.00609 0.63574 D9 -2.79629 -0.00506 0.00000 -0.00256 -0.00256 -2.79885 D10 0.61759 -0.01299 0.00000 -0.00734 -0.00734 0.61026 D11 -0.04312 0.00257 0.00000 0.00112 0.00112 -0.04200 D12 -2.91243 -0.00535 0.00000 -0.00366 -0.00366 -2.91609 D13 2.83923 0.00350 0.00000 0.00167 0.00167 2.84090 D14 -0.31553 0.00403 0.00000 0.00193 0.00193 -0.31360 D15 0.05680 -0.00179 0.00000 -0.00067 -0.00067 0.05613 D16 -3.09796 -0.00126 0.00000 -0.00042 -0.00042 -3.09838 D17 0.05065 -0.00240 0.00000 -0.00127 -0.00127 0.04938 D18 2.93644 0.00431 0.00000 0.00277 0.00277 2.93921 D19 0.09087 -0.00098 0.00000 -0.00071 -0.00071 0.09016 D20 3.13607 0.00243 0.00000 0.00149 0.00149 3.13755 D21 -3.07184 -0.00139 0.00000 -0.00100 -0.00100 -3.07284 D22 -0.02664 0.00202 0.00000 0.00119 0.00119 -0.02545 D23 -0.07948 0.00117 0.00000 0.00054 0.00054 -0.07894 D24 3.07575 0.00061 0.00000 0.00027 0.00027 3.07602 D25 3.08345 0.00157 0.00000 0.00083 0.00083 3.08428 D26 -0.04451 0.00102 0.00000 0.00056 0.00056 -0.04395 D27 -0.07462 0.00145 0.00000 0.00099 0.00099 -0.07363 D28 -3.12381 -0.00180 0.00000 -0.00111 -0.00111 -3.12492 Item Value Threshold Converged? Maximum Force 0.082417 0.000450 NO RMS Force 0.016457 0.000300 NO Maximum Displacement 0.058765 0.001800 NO RMS Displacement 0.011025 0.001200 NO Predicted change in Energy=-7.669570D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.233677 -0.100657 -0.056371 2 6 0 0.094993 0.178446 1.302501 3 6 0 1.380225 0.365408 2.055298 4 6 0 2.643916 0.371626 1.437133 5 6 0 2.532127 -0.135759 4.113798 6 6 0 3.725364 -0.130512 3.389828 7 7 0 3.795583 0.158958 2.084209 8 6 0 1.341978 0.067917 3.425691 9 1 0 0.376166 0.016225 3.918808 10 1 0 0.047810 -1.110587 -0.247915 11 1 0 -0.665314 -0.315831 -0.534054 12 8 0 -0.980624 0.439827 1.824244 13 1 0 2.769415 0.793418 0.441935 14 1 0 4.677659 -0.282956 3.895335 15 1 0 2.541201 -0.315525 5.184650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.394154 0.000000 3 C 2.447639 1.501159 0.000000 4 C 2.874519 2.559776 1.406798 0.000000 5 C 4.761766 3.733863 2.411528 2.726622 0.000000 6 C 4.906023 4.199045 2.743462 2.287944 1.395699 7 N 4.163732 3.782303 2.424337 1.338010 2.408819 8 C 3.658074 2.464777 1.402833 2.396172 1.389759 9 H 3.979449 2.636368 2.145398 3.380489 2.170089 10 H 1.044602 2.016834 3.042808 3.431634 5.113380 11 H 1.040512 2.048246 3.369430 3.912695 5.644340 12 O 2.302904 1.223719 2.373296 3.645792 4.232349 13 H 2.734529 2.875986 2.171631 1.088154 3.795030 14 H 5.949639 5.285500 3.831342 3.256892 2.161643 15 H 5.730545 4.615087 3.406521 3.811379 1.085875 6 7 8 9 10 6 C 0.000000 7 N 1.339165 0.000000 8 C 2.391901 2.797864 0.000000 9 H 3.393889 3.883110 1.085647 0.000000 10 H 5.264800 4.593076 4.069290 4.328868 0.000000 11 H 5.891455 5.194259 4.456014 4.585076 1.105468 12 O 4.992261 4.791516 2.845598 2.531307 2.784834 13 H 3.233815 2.037799 3.386256 4.291889 3.392383 14 H 1.088872 2.062408 3.386805 4.311949 6.267934 15 H 2.158208 3.378068 2.163123 2.529782 6.030082 11 12 13 14 15 11 H 0.000000 12 O 2.496399 0.000000 13 H 3.739031 4.012306 0.000000 14 H 6.940312 6.068608 4.089737 0.000000 15 H 6.556319 4.926068 4.875980 2.495565 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8246819 1.2300937 0.9567506 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.7101076680 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 9.27D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.000752 -0.001988 -0.002157 Rot= 1.000000 -0.000027 0.000127 -0.000132 Ang= -0.02 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.908940436 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.018213408 -0.055313174 -0.049221871 2 6 -0.017674688 0.038462559 0.018587753 3 6 -0.000762516 -0.037753110 -0.003777595 4 6 0.006768585 0.021541859 0.001155598 5 6 -0.000128989 -0.000566230 0.001451027 6 6 0.000672560 0.006872254 0.001429121 7 7 -0.001487442 -0.001058800 0.000976898 8 6 -0.000648648 0.006482946 0.001401899 9 1 -0.000063397 -0.000680199 0.000337037 10 1 0.067926347 -0.027731842 0.026774491 11 1 -0.033278759 0.074068085 0.005112567 12 8 0.001918820 -0.008784426 0.001484369 13 1 -0.004515384 -0.011127633 -0.005102043 14 1 -0.000193353 -0.003341222 -0.000496347 15 1 -0.000319727 -0.001071068 -0.000112903 ------------------------------------------------------------------- Cartesian Forces: Max 0.074068085 RMS 0.022602729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075426479 RMS 0.014618474 Search for a local minimum. Step number 13 out of a maximum of 75 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 13 6 ITU= 0 0 0 0 -1 -1 -1 1 1 1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01087559 RMS(Int)= 0.00014842 Iteration 2 RMS(Cart)= 0.00013922 RMS(Int)= 0.00002964 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002964 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63457 0.02032 0.00000 0.01347 0.01347 2.64804 R2 1.97401 0.00981 0.00000 0.00651 0.00651 1.98052 R3 1.96628 0.01109 0.00000 0.00735 0.00735 1.97363 R4 2.83678 -0.00453 0.00000 -0.00300 -0.00300 2.83378 R5 2.31249 -0.00293 0.00000 -0.00194 -0.00194 2.31055 R6 2.65846 0.00153 0.00000 0.00109 0.00109 2.65955 R7 2.65097 0.00100 0.00000 0.00074 0.00074 2.65171 R8 2.52847 0.00010 0.00000 0.00007 0.00007 2.52855 R9 2.05631 -0.00017 0.00000 -0.00011 -0.00011 2.05620 R10 2.63749 0.00057 0.00000 0.00030 0.00030 2.63779 R11 2.62626 0.00011 0.00000 0.00007 0.00007 2.62633 R12 2.05201 0.00006 0.00000 0.00004 0.00004 2.05205 R13 2.53066 0.00129 0.00000 0.00078 0.00078 2.53143 R14 2.05767 0.00007 0.00000 0.00005 0.00005 2.05772 R15 2.05158 0.00024 0.00000 0.00016 0.00016 2.05173 A1 1.93326 -0.01423 0.00000 -0.00944 -0.00939 1.92387 A2 1.98550 -0.04295 0.00000 -0.02847 -0.02843 1.95707 A3 1.11760 0.07543 0.00000 0.05000 0.05017 1.16777 A4 2.01369 -0.00979 0.00000 -0.00656 -0.00656 2.00712 A5 2.14810 0.00564 0.00000 0.00349 0.00349 2.15159 A6 2.10846 0.00512 0.00000 0.00348 0.00348 2.11194 A7 2.15228 -0.00334 0.00000 -0.00221 -0.00222 2.15006 A8 2.02654 0.00409 0.00000 0.00268 0.00268 2.02922 A9 2.04281 0.00144 0.00000 0.00065 0.00065 2.04346 A10 2.16514 -0.00211 0.00000 -0.00124 -0.00124 2.16390 A11 2.10272 -0.00094 0.00000 -0.00073 -0.00073 2.10198 A12 1.98738 0.00456 0.00000 0.00296 0.00296 1.99034 A13 2.06549 -0.00083 0.00000 -0.00055 -0.00055 2.06494 A14 2.10020 0.00066 0.00000 0.00043 0.00043 2.10063 A15 2.11729 0.00016 0.00000 0.00011 0.00011 2.11740 A16 2.15479 0.00064 0.00000 0.00038 0.00038 2.15517 A17 2.10176 -0.00022 0.00000 -0.00012 -0.00012 2.10164 A18 2.02308 -0.00017 0.00000 -0.00008 -0.00009 2.02300 A19 2.04960 0.00098 0.00000 0.00066 0.00066 2.05026 A20 2.08450 0.00005 0.00000 0.00020 0.00020 2.08470 A21 2.06924 0.00041 0.00000 0.00019 0.00019 2.06944 A22 2.12936 -0.00046 0.00000 -0.00038 -0.00038 2.12898 D1 1.82537 -0.03914 0.00000 -0.02516 -0.02508 1.80028 D2 -1.48745 -0.03235 0.00000 -0.02223 -0.02215 -1.50960 D3 3.04425 0.03017 0.00000 0.02079 0.02071 3.06496 D4 -0.26856 0.03696 0.00000 0.02372 0.02364 -0.24493 D5 0.08727 0.00439 0.00000 0.00000 0.00000 0.08727 D6 -2.67286 -0.00255 0.00000 -0.00355 -0.00355 -2.67641 D7 -2.88732 -0.00234 0.00000 -0.00289 -0.00289 -2.89021 D8 0.63574 -0.00928 0.00000 -0.00644 -0.00644 0.62929 D9 -2.79885 -0.00498 0.00000 -0.00276 -0.00276 -2.80161 D10 0.61026 -0.01275 0.00000 -0.00788 -0.00788 0.60238 D11 -0.04200 0.00255 0.00000 0.00122 0.00122 -0.04078 D12 -2.91609 -0.00522 0.00000 -0.00390 -0.00389 -2.91998 D13 2.84090 0.00356 0.00000 0.00188 0.00188 2.84279 D14 -0.31360 0.00407 0.00000 0.00215 0.00216 -0.31144 D15 0.05613 -0.00180 0.00000 -0.00076 -0.00076 0.05537 D16 -3.09838 -0.00129 0.00000 -0.00048 -0.00049 -3.09886 D17 0.04938 -0.00236 0.00000 -0.00136 -0.00136 0.04802 D18 2.93921 0.00427 0.00000 0.00299 0.00300 2.94221 D19 0.09016 -0.00097 0.00000 -0.00076 -0.00076 0.08940 D20 3.13755 0.00236 0.00000 0.00158 0.00158 3.13913 D21 -3.07284 -0.00135 0.00000 -0.00106 -0.00106 -3.07390 D22 -0.02545 0.00198 0.00000 0.00128 0.00128 -0.02417 D23 -0.07894 0.00117 0.00000 0.00060 0.00060 -0.07835 D24 3.07602 0.00063 0.00000 0.00031 0.00031 3.07633 D25 3.08428 0.00155 0.00000 0.00090 0.00090 3.08517 D26 -0.04395 0.00101 0.00000 0.00061 0.00061 -0.04334 D27 -0.07363 0.00144 0.00000 0.00106 0.00106 -0.07257 D28 -3.12492 -0.00175 0.00000 -0.00118 -0.00118 -3.12609 Item Value Threshold Converged? Maximum Force 0.075426 0.000450 NO RMS Force 0.014710 0.000300 NO Maximum Displacement 0.058213 0.001800 NO RMS Displacement 0.010912 0.001200 NO Predicted change in Energy=-6.809920D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.241119 -0.099960 -0.061657 2 6 0 0.092714 0.178133 1.303712 3 6 0 1.376685 0.362690 2.056088 4 6 0 2.639581 0.368432 1.434991 5 6 0 2.531741 -0.134332 4.114420 6 6 0 3.723734 -0.130124 3.388092 7 7 0 3.791846 0.156406 2.081292 8 6 0 1.340614 0.068130 3.427573 9 1 0 0.375607 0.017416 3.922549 10 1 0 0.078615 -1.119209 -0.243650 11 1 0 -0.674489 -0.292292 -0.525819 12 8 0 -0.984023 0.435330 1.822813 13 1 0 2.761209 0.785049 0.437199 14 1 0 4.676845 -0.283094 3.891952 15 1 0 2.542380 -0.312574 5.185536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.401283 0.000000 3 C 2.447121 1.499571 0.000000 4 C 2.865653 2.557339 1.407374 0.000000 5 C 4.763166 3.734510 2.412036 2.728323 0.000000 6 C 4.902069 4.198091 2.743308 2.288788 1.395858 7 N 4.155192 3.780037 2.424085 1.338049 2.409565 8 C 3.662222 2.465794 1.403224 2.397474 1.389796 9 H 3.988202 2.638970 2.145937 3.381825 2.169967 10 H 1.048045 2.019313 3.028169 3.404329 5.097115 11 H 1.044402 2.038893 3.361928 3.906967 5.642400 12 O 2.310570 1.222692 2.373317 3.644912 4.235159 13 H 2.717159 2.870550 2.171657 1.088095 3.797351 14 H 5.944765 5.284503 3.831251 3.257543 2.161734 15 H 5.733588 4.616298 3.407091 3.813109 1.085896 6 7 8 9 10 6 C 0.000000 7 N 1.339576 0.000000 8 C 2.391678 2.798000 0.000000 9 H 3.393725 3.883328 1.085731 0.000000 10 H 5.239726 4.562963 4.059593 4.328664 0.000000 11 H 5.889768 5.191002 4.451950 4.581113 1.153506 12 O 4.993276 4.790984 2.848513 2.536165 2.795721 13 H 3.236011 2.039718 3.387388 4.292787 3.359474 14 H 1.088896 2.062734 3.386656 4.311832 6.240673 15 H 2.158632 3.378970 2.163240 2.529612 6.016382 11 12 13 14 15 11 H 0.000000 12 O 2.478168 0.000000 13 H 3.727209 4.008614 0.000000 14 H 6.939276 6.069834 4.092177 0.000000 15 H 6.555015 4.929785 4.878459 2.496031 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8159462 1.2318654 0.9568600 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.6130396775 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 9.26D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.000889 -0.003069 -0.002449 Rot= 1.000000 0.000015 0.000135 -0.000180 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.917644744 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.026950619 -0.057304480 -0.045063937 2 6 -0.013620046 0.036898868 0.015089833 3 6 -0.000110224 -0.037228165 -0.002909787 4 6 0.006276226 0.021099052 0.001820819 5 6 -0.000122164 -0.000521457 0.001209195 6 6 0.000594643 0.006808884 0.001071428 7 7 -0.001404580 -0.001041193 0.001073157 8 6 -0.000618193 0.006488779 0.001136110 9 1 -0.000048699 -0.000680541 0.000289216 10 1 0.063740309 -0.019012451 0.024258933 11 1 -0.024271826 0.068177220 0.006967147 12 8 0.001296704 -0.008429514 0.000575380 13 1 -0.004270939 -0.010958933 -0.004868187 14 1 -0.000202850 -0.003243123 -0.000513905 15 1 -0.000287743 -0.001052947 -0.000135403 ------------------------------------------------------------------- Cartesian Forces: Max 0.068177220 RMS 0.021261234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068995809 RMS 0.013149313 Search for a local minimum. Step number 14 out of a maximum of 75 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 14 6 ITU= 0 0 0 0 0 -1 -1 -1 1 1 1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01074930 RMS(Int)= 0.00014005 Iteration 2 RMS(Cart)= 0.00013097 RMS(Int)= 0.00002522 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002522 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64804 0.01642 0.00000 0.01190 0.01190 2.65994 R2 1.98052 0.00439 0.00000 0.00318 0.00318 1.98370 R3 1.97363 0.00563 0.00000 0.00408 0.00408 1.97771 R4 2.83378 -0.00358 0.00000 -0.00260 -0.00260 2.83118 R5 2.31055 -0.00267 0.00000 -0.00193 -0.00193 2.30862 R6 2.65955 0.00114 0.00000 0.00090 0.00090 2.66046 R7 2.65171 0.00058 0.00000 0.00051 0.00051 2.65222 R8 2.52855 -0.00008 0.00000 -0.00005 -0.00005 2.52849 R9 2.05620 -0.00021 0.00000 -0.00015 -0.00015 2.05605 R10 2.63779 0.00045 0.00000 0.00024 0.00024 2.63803 R11 2.62633 0.00004 0.00000 0.00003 0.00003 2.62636 R12 2.05205 0.00004 0.00000 0.00003 0.00003 2.05207 R13 2.53143 0.00077 0.00000 0.00047 0.00047 2.53190 R14 2.05772 0.00004 0.00000 0.00003 0.00003 2.05774 R15 2.05173 0.00021 0.00000 0.00015 0.00015 2.05188 A1 1.92387 -0.01161 0.00000 -0.00841 -0.00838 1.91549 A2 1.95707 -0.03726 0.00000 -0.02700 -0.02697 1.93010 A3 1.16777 0.06900 0.00000 0.05000 0.05015 1.21792 A4 2.00712 -0.00751 0.00000 -0.00552 -0.00552 2.00160 A5 2.15159 0.00334 0.00000 0.00215 0.00215 2.15374 A6 2.11194 0.00512 0.00000 0.00380 0.00380 2.11574 A7 2.15006 -0.00295 0.00000 -0.00213 -0.00214 2.14792 A8 2.02922 0.00387 0.00000 0.00277 0.00277 2.03199 A9 2.04346 0.00123 0.00000 0.00057 0.00057 2.04403 A10 2.16390 -0.00171 0.00000 -0.00107 -0.00107 2.16283 A11 2.10198 -0.00096 0.00000 -0.00080 -0.00081 2.10118 A12 1.99034 0.00413 0.00000 0.00293 0.00293 1.99326 A13 2.06494 -0.00073 0.00000 -0.00052 -0.00052 2.06442 A14 2.10063 0.00058 0.00000 0.00041 0.00041 2.10104 A15 2.11740 0.00014 0.00000 0.00010 0.00010 2.11750 A16 2.15517 0.00059 0.00000 0.00038 0.00038 2.15555 A17 2.10164 -0.00017 0.00000 -0.00010 -0.00010 2.10154 A18 2.02300 -0.00018 0.00000 -0.00010 -0.00010 2.02290 A19 2.05026 0.00078 0.00000 0.00058 0.00058 2.05084 A20 2.08470 0.00000 0.00000 0.00017 0.00017 2.08487 A21 2.06944 0.00040 0.00000 0.00021 0.00021 2.06964 A22 2.12898 -0.00040 0.00000 -0.00037 -0.00037 2.12861 D1 1.80028 -0.03633 0.00000 -0.02549 -0.02543 1.77485 D2 -1.50960 -0.02959 0.00000 -0.02227 -0.02221 -1.53181 D3 3.06496 0.02704 0.00000 0.02043 0.02036 3.08532 D4 -0.24493 0.03378 0.00000 0.02365 0.02358 -0.22134 D5 0.08727 0.00425 0.00000 0.00000 0.00000 0.08727 D6 -2.67641 -0.00258 0.00000 -0.00384 -0.00384 -2.68025 D7 -2.89021 -0.00217 0.00000 -0.00299 -0.00299 -2.89321 D8 0.62929 -0.00900 0.00000 -0.00683 -0.00683 0.62246 D9 -2.80161 -0.00489 0.00000 -0.00297 -0.00297 -2.80458 D10 0.60238 -0.01249 0.00000 -0.00845 -0.00845 0.59393 D11 -0.04078 0.00251 0.00000 0.00133 0.00133 -0.03945 D12 -2.91998 -0.00509 0.00000 -0.00415 -0.00415 -2.92413 D13 2.84279 0.00361 0.00000 0.00211 0.00211 2.84490 D14 -0.31144 0.00411 0.00000 0.00240 0.00240 -0.30904 D15 0.05537 -0.00180 0.00000 -0.00085 -0.00085 0.05452 D16 -3.09886 -0.00130 0.00000 -0.00055 -0.00055 -3.09942 D17 0.04802 -0.00231 0.00000 -0.00147 -0.00147 0.04655 D18 2.94221 0.00423 0.00000 0.00324 0.00324 2.94545 D19 0.08940 -0.00095 0.00000 -0.00082 -0.00082 0.08859 D20 3.13913 0.00229 0.00000 0.00168 0.00168 3.14081 D21 -3.07390 -0.00131 0.00000 -0.00113 -0.00113 -3.07502 D22 -0.02417 0.00194 0.00000 0.00137 0.00137 -0.02280 D23 -0.07835 0.00117 0.00000 0.00066 0.00066 -0.07769 D24 3.07633 0.00064 0.00000 0.00035 0.00035 3.07668 D25 3.08517 0.00153 0.00000 0.00097 0.00097 3.08614 D26 -0.04334 0.00100 0.00000 0.00066 0.00066 -0.04268 D27 -0.07257 0.00142 0.00000 0.00115 0.00115 -0.07142 D28 -3.12609 -0.00169 0.00000 -0.00124 -0.00124 -3.12734 Item Value Threshold Converged? Maximum Force 0.068996 0.000450 NO RMS Force 0.013228 0.000300 NO Maximum Displacement 0.057142 0.001800 NO RMS Displacement 0.010774 0.001200 NO Predicted change in Energy=-6.047396D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.247276 -0.099599 -0.066576 2 6 0 0.090468 0.177302 1.304561 3 6 0 1.373279 0.359506 2.056753 4 6 0 2.635395 0.364874 1.432988 5 6 0 2.531385 -0.132723 4.114948 6 6 0 3.722172 -0.129485 3.386390 7 7 0 3.788231 0.153792 2.078520 8 6 0 1.339315 0.068206 3.429262 9 1 0 0.375090 0.018436 3.926031 10 1 0 0.108853 -1.125722 -0.239322 11 1 0 -0.682390 -0.268445 -0.516576 12 8 0 -0.987627 0.430065 1.820600 13 1 0 2.753119 0.775882 0.432492 14 1 0 4.676069 -0.282828 3.888679 15 1 0 2.543541 -0.309262 5.186342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.407579 0.000000 3 C 2.446872 1.498197 0.000000 4 C 2.857890 2.555059 1.407852 0.000000 5 C 4.764807 3.735300 2.412398 2.729712 0.000000 6 C 4.898853 4.197309 2.743053 2.289378 1.395987 7 N 4.147770 3.777964 2.423795 1.338020 2.410143 8 C 3.666277 2.466957 1.403492 2.398530 1.389809 9 H 3.996395 2.641657 2.146371 3.382936 2.169826 10 H 1.049729 2.020343 3.012746 3.376671 5.080785 11 H 1.046561 2.027940 3.352927 3.899947 5.638953 12 O 2.316671 1.221669 2.373737 3.644281 4.238421 13 H 2.700885 2.865050 2.171532 1.088016 3.799369 14 H 5.940691 5.283665 3.831053 3.257957 2.161804 15 H 5.736718 4.617633 3.407505 3.814520 1.085910 6 7 8 9 10 6 C 0.000000 7 N 1.339826 0.000000 8 C 2.391428 2.798039 0.000000 9 H 3.393530 3.883445 1.085810 0.000000 10 H 5.214820 4.532920 4.049446 4.327834 0.000000 11 H 5.886647 5.186449 4.446377 4.575732 1.199107 12 O 4.994697 4.790790 2.851911 2.541511 2.804643 13 H 3.237941 2.041533 3.388256 4.293432 3.325594 14 H 1.088912 2.062903 3.386476 4.311679 6.213721 15 H 2.159009 3.379679 2.163324 2.529417 6.002678 11 12 13 14 15 11 H 0.000000 12 O 2.458349 0.000000 13 H 3.714037 4.004949 0.000000 14 H 6.936826 6.071460 4.094366 0.000000 15 H 6.552219 4.933962 4.880630 2.496458 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8094824 1.2333423 0.9568796 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.5520420758 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 9.24D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.001065 -0.003987 -0.002583 Rot= 1.000000 0.000050 0.000133 -0.000224 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.925350951 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.033493801 -0.057540134 -0.040513705 2 6 -0.009759281 0.035423818 0.011993850 3 6 0.000422089 -0.036676511 -0.002132928 4 6 0.005759602 0.020656959 0.002351709 5 6 -0.000119212 -0.000484724 0.001008061 6 6 0.000545226 0.006703492 0.000839004 7 7 -0.001281204 -0.001002593 0.001079889 8 6 -0.000632873 0.006474845 0.000943148 9 1 -0.000038430 -0.000680491 0.000247913 10 1 0.059510362 -0.012316233 0.021779013 11 1 -0.017054505 0.062380789 0.007709527 12 8 0.000631104 -0.007989084 0.000014255 13 1 -0.004024703 -0.010772773 -0.004652570 14 1 -0.000207161 -0.003142545 -0.000515601 15 1 -0.000257213 -0.001034813 -0.000151564 ------------------------------------------------------------------- Cartesian Forces: Max 0.062380789 RMS 0.020064722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062907112 RMS 0.011855834 Search for a local minimum. Step number 15 out of a maximum of 75 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 15 6 ITU= 0 0 0 0 0 0 -1 -1 -1 1 1 1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01060353 RMS(Int)= 0.00013346 Iteration 2 RMS(Cart)= 0.00012459 RMS(Int)= 0.00002119 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002119 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65994 0.01320 0.00000 0.01049 0.01049 2.67043 R2 1.98370 0.00061 0.00000 0.00048 0.00048 1.98418 R3 1.97771 0.00177 0.00000 0.00141 0.00141 1.97912 R4 2.83118 -0.00278 0.00000 -0.00221 -0.00221 2.82898 R5 2.30862 -0.00220 0.00000 -0.00175 -0.00175 2.30687 R6 2.66046 0.00080 0.00000 0.00072 0.00072 2.66118 R7 2.65222 0.00028 0.00000 0.00031 0.00031 2.65253 R8 2.52849 -0.00018 0.00000 -0.00014 -0.00014 2.52835 R9 2.05605 -0.00022 0.00000 -0.00018 -0.00018 2.05587 R10 2.63803 0.00037 0.00000 0.00020 0.00020 2.63823 R11 2.62636 0.00000 0.00000 0.00000 0.00000 2.62636 R12 2.05207 0.00001 0.00000 0.00001 0.00001 2.05208 R13 2.53190 0.00042 0.00000 0.00024 0.00024 2.53215 R14 2.05774 0.00002 0.00000 0.00002 0.00002 2.05776 R15 2.05188 0.00018 0.00000 0.00014 0.00014 2.05203 A1 1.91549 -0.00934 0.00000 -0.00742 -0.00739 1.90810 A2 1.93010 -0.03163 0.00000 -0.02514 -0.02511 1.90499 A3 1.21792 0.06291 0.00000 0.05000 0.05012 1.26804 A4 2.00160 -0.00545 0.00000 -0.00442 -0.00442 1.99718 A5 2.15374 0.00148 0.00000 0.00090 0.00089 2.15463 A6 2.11574 0.00490 0.00000 0.00399 0.00399 2.11973 A7 2.14792 -0.00258 0.00000 -0.00205 -0.00205 2.14587 A8 2.03199 0.00363 0.00000 0.00285 0.00285 2.03484 A9 2.04403 0.00107 0.00000 0.00051 0.00051 2.04454 A10 2.16283 -0.00137 0.00000 -0.00091 -0.00091 2.16192 A11 2.10118 -0.00095 0.00000 -0.00087 -0.00088 2.10030 A12 1.99326 0.00373 0.00000 0.00290 0.00289 1.99616 A13 2.06442 -0.00062 0.00000 -0.00049 -0.00049 2.06393 A14 2.10104 0.00050 0.00000 0.00039 0.00039 2.10143 A15 2.11750 0.00012 0.00000 0.00010 0.00010 2.11760 A16 2.15555 0.00053 0.00000 0.00037 0.00037 2.15592 A17 2.10154 -0.00013 0.00000 -0.00008 -0.00008 2.10147 A18 2.02290 -0.00017 0.00000 -0.00010 -0.00010 2.02279 A19 2.05084 0.00060 0.00000 0.00049 0.00049 2.05133 A20 2.08487 -0.00005 0.00000 0.00014 0.00014 2.08501 A21 2.06964 0.00039 0.00000 0.00022 0.00022 2.06986 A22 2.12861 -0.00034 0.00000 -0.00036 -0.00036 2.12825 D1 1.77485 -0.03379 0.00000 -0.02597 -0.02591 1.74894 D2 -1.53181 -0.02713 0.00000 -0.02246 -0.02240 -1.55422 D3 3.08532 0.02422 0.00000 0.02014 0.02009 3.10541 D4 -0.22134 0.03088 0.00000 0.02365 0.02359 -0.19775 D5 0.08727 0.00415 0.00000 0.00000 0.00000 0.08727 D6 -2.68025 -0.00258 0.00000 -0.00416 -0.00416 -2.68441 D7 -2.89321 -0.00203 0.00000 -0.00313 -0.00313 -2.89634 D8 0.62246 -0.00875 0.00000 -0.00729 -0.00729 0.61517 D9 -2.80458 -0.00480 0.00000 -0.00321 -0.00320 -2.80778 D10 0.59393 -0.01223 0.00000 -0.00908 -0.00907 0.58486 D11 -0.03945 0.00247 0.00000 0.00144 0.00144 -0.03801 D12 -2.92413 -0.00496 0.00000 -0.00443 -0.00443 -2.92856 D13 2.84490 0.00366 0.00000 0.00236 0.00237 2.84727 D14 -0.30904 0.00415 0.00000 0.00267 0.00268 -0.30636 D15 0.05452 -0.00180 0.00000 -0.00094 -0.00094 0.05358 D16 -3.09942 -0.00132 0.00000 -0.00063 -0.00063 -3.10004 D17 0.04655 -0.00226 0.00000 -0.00157 -0.00157 0.04498 D18 2.94545 0.00419 0.00000 0.00351 0.00352 2.94897 D19 0.08859 -0.00094 0.00000 -0.00088 -0.00089 0.08770 D20 3.14081 0.00222 0.00000 0.00178 0.00178 -3.14060 D21 -3.07502 -0.00127 0.00000 -0.00120 -0.00120 -3.07622 D22 -0.02280 0.00189 0.00000 0.00147 0.00147 -0.02133 D23 -0.07769 0.00117 0.00000 0.00073 0.00073 -0.07696 D24 3.07668 0.00066 0.00000 0.00040 0.00040 3.07708 D25 3.08614 0.00150 0.00000 0.00104 0.00104 3.08718 D26 -0.04268 0.00099 0.00000 0.00071 0.00072 -0.04196 D27 -0.07142 0.00140 0.00000 0.00124 0.00124 -0.07018 D28 -3.12734 -0.00163 0.00000 -0.00132 -0.00132 -3.12865 Item Value Threshold Converged? Maximum Force 0.062907 0.000450 NO RMS Force 0.011923 0.000300 NO Maximum Displacement 0.055776 0.001800 NO RMS Displacement 0.010618 0.001200 NO Predicted change in Energy=-5.366871D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.252054 -0.099487 -0.071194 2 6 0 0.088287 0.176021 1.305111 3 6 0 1.370046 0.355882 2.057337 4 6 0 2.631391 0.360988 1.431156 5 6 0 2.531098 -0.130931 4.115442 6 6 0 3.720727 -0.128589 3.384788 7 7 0 3.784791 0.151141 2.075925 8 6 0 1.338111 0.068157 3.430817 9 1 0 0.374647 0.019299 3.929311 10 1 0 0.138368 -1.130342 -0.235149 11 1 0 -0.689221 -0.244438 -0.506901 12 8 0 -0.991397 0.424132 1.817885 13 1 0 2.745176 0.765935 0.427840 14 1 0 4.675380 -0.282165 3.885591 15 1 0 2.544718 -0.305603 5.187131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.413132 0.000000 3 C 2.447021 1.497030 0.000000 4 C 2.851375 2.552935 1.408233 0.000000 5 C 4.766860 3.736242 2.412639 2.730831 0.000000 6 C 4.896566 4.196720 2.742725 2.289764 1.396094 7 N 4.141638 3.776098 2.423481 1.337944 2.410589 8 C 3.670382 2.468262 1.403657 2.399368 1.389808 9 H 4.004145 2.644425 2.146717 3.383848 2.169677 10 H 1.049984 2.020271 2.996895 3.349000 5.064742 11 H 1.047306 2.016108 3.343094 3.892180 5.634660 12 O 2.321415 1.220743 2.374533 3.643918 4.242031 13 H 2.685823 2.859486 2.171264 1.087921 3.801133 14 H 5.937620 5.283013 3.830776 3.258187 2.161862 15 H 5.740103 4.619101 3.407789 3.815653 1.085916 6 7 8 9 10 6 C 0.000000 7 N 1.339954 0.000000 8 C 2.391169 2.798011 0.000000 9 H 3.393321 3.883492 1.085885 0.000000 10 H 5.190448 4.503294 4.039194 4.326687 0.000000 11 H 5.882713 5.181144 4.439979 4.569611 1.242409 12 O 4.996478 4.790937 2.855674 2.547171 2.812064 13 H 3.239663 2.043271 3.388894 4.293853 3.291028 14 H 1.088921 2.062957 3.386282 4.311507 6.187436 15 H 2.159345 3.380237 2.163385 2.529206 5.989310 11 12 13 14 15 11 H 0.000000 12 O 2.437812 0.000000 13 H 3.699956 4.001379 0.000000 14 H 6.933566 6.073435 4.096369 0.000000 15 H 6.548595 4.938465 4.882544 2.496854 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8049284 1.2344917 0.9567760 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.5141422294 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 9.22D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.001282 -0.004763 -0.002566 Rot= 1.000000 0.000078 0.000122 -0.000263 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.932217331 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.038099475 -0.056354802 -0.035713235 2 6 -0.006254916 0.034031860 0.009263400 3 6 0.000838334 -0.036103303 -0.001462087 4 6 0.005234016 0.020207553 0.002761023 5 6 -0.000119656 -0.000452601 0.000835899 6 6 0.000516487 0.006563169 0.000701049 7 7 -0.001132503 -0.000946860 0.001021149 8 6 -0.000686120 0.006441425 0.000815067 9 1 -0.000030694 -0.000680204 0.000211141 10 1 0.055226062 -0.007220755 0.019329540 11 1 -0.011327144 0.056633177 0.007654552 12 8 0.000048752 -0.007494886 -0.000299547 13 1 -0.003776533 -0.010569495 -0.004450359 14 1 -0.000207895 -0.003038090 -0.000505326 15 1 -0.000228715 -0.001016188 -0.000162268 ------------------------------------------------------------------- Cartesian Forces: Max 0.056633177 RMS 0.018920489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057041683 RMS 0.010684026 Search for a local minimum. Step number 16 out of a maximum of 75 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 16 6 ITU= 0 0 0 0 0 0 0 -1 -1 -1 1 1 1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01045235 RMS(Int)= 0.00012829 Iteration 2 RMS(Cart)= 0.00011986 RMS(Int)= 0.00001763 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001763 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67043 0.01052 0.00000 0.00922 0.00922 2.67966 R2 1.98418 -0.00191 0.00000 -0.00167 -0.00167 1.98251 R3 1.97912 -0.00084 0.00000 -0.00074 -0.00074 1.97838 R4 2.82898 -0.00212 0.00000 -0.00186 -0.00186 2.82712 R5 2.30687 -0.00169 0.00000 -0.00148 -0.00148 2.30539 R6 2.66118 0.00051 0.00000 0.00054 0.00054 2.66171 R7 2.65253 0.00006 0.00000 0.00015 0.00015 2.65268 R8 2.52835 -0.00023 0.00000 -0.00020 -0.00020 2.52815 R9 2.05587 -0.00022 0.00000 -0.00020 -0.00020 2.05568 R10 2.63823 0.00031 0.00000 0.00018 0.00018 2.63841 R11 2.62636 -0.00002 0.00000 -0.00002 -0.00002 2.62634 R12 2.05208 0.00000 0.00000 0.00000 0.00000 2.05208 R13 2.53215 0.00019 0.00000 0.00008 0.00007 2.53222 R14 2.05776 0.00001 0.00000 0.00001 0.00001 2.05778 R15 2.05203 0.00015 0.00000 0.00013 0.00013 2.05216 A1 1.90810 -0.00731 0.00000 -0.00641 -0.00639 1.90171 A2 1.90499 -0.02618 0.00000 -0.02295 -0.02292 1.88207 A3 1.26804 0.05704 0.00000 0.05000 0.05010 1.31814 A4 1.99718 -0.00366 0.00000 -0.00329 -0.00330 1.99389 A5 2.15463 0.00005 0.00000 -0.00025 -0.00025 2.15438 A6 2.11973 0.00450 0.00000 0.00404 0.00404 2.12378 A7 2.14587 -0.00224 0.00000 -0.00196 -0.00196 2.14391 A8 2.03484 0.00336 0.00000 0.00292 0.00291 2.03776 A9 2.04454 0.00094 0.00000 0.00046 0.00046 2.04500 A10 2.16192 -0.00108 0.00000 -0.00076 -0.00076 2.16116 A11 2.10030 -0.00092 0.00000 -0.00093 -0.00094 2.09936 A12 1.99616 0.00337 0.00000 0.00287 0.00287 1.99903 A13 2.06393 -0.00053 0.00000 -0.00045 -0.00045 2.06348 A14 2.10143 0.00042 0.00000 0.00036 0.00036 2.10179 A15 2.11760 0.00010 0.00000 0.00009 0.00009 2.11768 A16 2.15592 0.00047 0.00000 0.00036 0.00036 2.15628 A17 2.10147 -0.00010 0.00000 -0.00006 -0.00006 2.10141 A18 2.02279 -0.00015 0.00000 -0.00010 -0.00010 2.02269 A19 2.05133 0.00044 0.00000 0.00040 0.00040 2.05173 A20 2.08501 -0.00009 0.00000 0.00011 0.00011 2.08512 A21 2.06986 0.00038 0.00000 0.00024 0.00024 2.07010 A22 2.12825 -0.00028 0.00000 -0.00034 -0.00034 2.12791 D1 1.74894 -0.03143 0.00000 -0.02659 -0.02654 1.72240 D2 -1.55422 -0.02490 0.00000 -0.02279 -0.02274 -1.57696 D3 3.10541 0.02161 0.00000 0.01991 0.01987 3.12528 D4 -0.19775 0.02815 0.00000 0.02371 0.02367 -0.17408 D5 0.08727 0.00406 0.00000 0.00000 0.00000 0.08727 D6 -2.68441 -0.00257 0.00000 -0.00453 -0.00453 -2.68894 D7 -2.89634 -0.00190 0.00000 -0.00330 -0.00330 -2.89964 D8 0.61517 -0.00852 0.00000 -0.00783 -0.00783 0.60734 D9 -2.80778 -0.00471 0.00000 -0.00347 -0.00347 -2.81125 D10 0.58486 -0.01195 0.00000 -0.00978 -0.00977 0.57509 D11 -0.03801 0.00242 0.00000 0.00156 0.00156 -0.03646 D12 -2.92856 -0.00482 0.00000 -0.00475 -0.00475 -2.93331 D13 2.84727 0.00370 0.00000 0.00265 0.00266 2.84993 D14 -0.30636 0.00417 0.00000 0.00298 0.00299 -0.30337 D15 0.05358 -0.00179 0.00000 -0.00104 -0.00104 0.05255 D16 -3.10004 -0.00132 0.00000 -0.00071 -0.00071 -3.10075 D17 0.04498 -0.00220 0.00000 -0.00169 -0.00169 0.04329 D18 2.94897 0.00413 0.00000 0.00382 0.00383 2.95280 D19 0.08770 -0.00093 0.00000 -0.00096 -0.00096 0.08674 D20 -3.14060 0.00214 0.00000 0.00189 0.00189 -3.13870 D21 -3.07622 -0.00123 0.00000 -0.00128 -0.00128 -3.07751 D22 -0.02133 0.00184 0.00000 0.00157 0.00157 -0.01976 D23 -0.07696 0.00117 0.00000 0.00080 0.00080 -0.07616 D24 3.07708 0.00068 0.00000 0.00046 0.00046 3.07754 D25 3.08718 0.00147 0.00000 0.00112 0.00112 3.08830 D26 -0.04196 0.00098 0.00000 0.00078 0.00078 -0.04118 D27 -0.07018 0.00137 0.00000 0.00134 0.00134 -0.06884 D28 -3.12865 -0.00157 0.00000 -0.00140 -0.00140 -3.13005 Item Value Threshold Converged? Maximum Force 0.057042 0.000450 NO RMS Force 0.010741 0.000300 NO Maximum Displacement 0.054303 0.001800 NO RMS Displacement 0.010459 0.001200 NO Predicted change in Energy=-4.757842D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.255392 -0.099535 -0.075547 2 6 0 0.086192 0.174350 1.305438 3 6 0 1.367005 0.351831 2.057882 4 6 0 2.627582 0.356794 1.429514 5 6 0 2.530903 -0.128953 4.115957 6 6 0 3.719434 -0.127427 3.383337 7 7 0 3.781559 0.148463 2.073524 8 6 0 1.337020 0.067994 3.432295 9 1 0 0.374292 0.020019 3.932451 10 1 0 0.167104 -1.133235 -0.231356 11 1 0 -0.695169 -0.220386 -0.497283 12 8 0 -0.995260 0.417603 1.814937 13 1 0 2.737378 0.755191 0.423247 14 1 0 4.674809 -0.281112 3.882738 15 1 0 2.545936 -0.301600 5.187955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.418013 0.000000 3 C 2.447638 1.496046 0.000000 4 C 2.846178 2.550950 1.408519 0.000000 5 C 4.769436 3.737329 2.412776 2.731717 0.000000 6 C 4.895328 4.196329 2.742342 2.289986 1.396188 7 N 4.136891 3.774436 2.423154 1.337840 2.410940 8 C 3.674634 2.469697 1.403736 2.400019 1.389799 9 H 4.011543 2.647266 2.146995 3.384587 2.169525 10 H 1.049098 2.019420 2.980904 3.321539 5.049283 11 H 1.046916 2.004032 3.332996 3.884116 5.630088 12 O 2.324971 1.219959 2.375636 3.643794 4.245851 13 H 2.672005 2.853844 2.170864 1.087818 3.802690 14 H 5.935675 5.282550 3.830442 3.258278 2.161915 15 H 5.743856 4.620694 3.407963 3.816547 1.085916 6 7 8 9 10 6 C 0.000000 7 N 1.339993 0.000000 8 C 2.390917 2.797946 0.000000 9 H 3.393116 3.883500 1.085956 0.000000 10 H 5.166885 4.474316 4.029143 4.325530 0.000000 11 H 5.878483 5.175538 4.433344 4.563341 1.283559 12 O 4.998527 4.791378 2.859651 2.552962 2.818422 13 H 3.241231 2.044956 3.389338 4.294085 3.255913 14 H 1.088928 2.062931 3.386091 4.311334 6.162085 15 H 2.159648 3.380680 2.163428 2.528986 5.976570 11 12 13 14 15 11 H 0.000000 12 O 2.417322 0.000000 13 H 3.685310 3.997919 0.000000 14 H 6.930003 6.075664 4.098248 0.000000 15 H 6.544715 4.943135 4.884250 2.497221 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8019771 1.2353116 0.9565339 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.4904397545 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 9.19D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.001545 -0.005413 -0.002403 Rot= 1.000000 0.000100 0.000102 -0.000297 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.938354518 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.040983230 -0.054015206 -0.030779547 2 6 -0.003203045 0.032705276 0.006853122 3 6 0.001152861 -0.035510169 -0.000905368 4 6 0.004711452 0.019742115 0.003062277 5 6 -0.000122194 -0.000422319 0.000683105 6 6 0.000501332 0.006393657 0.000629711 7 7 -0.000970459 -0.000877469 0.000918923 8 6 -0.000770466 0.006389173 0.000742533 9 1 -0.000024083 -0.000679826 0.000177072 10 1 0.050897605 -0.003416066 0.016917265 11 1 -0.006862647 0.050926716 0.007045008 12 8 -0.000392215 -0.006962464 -0.000433113 13 1 -0.003526098 -0.010348589 -0.004256423 14 1 -0.000206347 -0.002928185 -0.000486340 15 1 -0.000202466 -0.000996644 -0.000168225 ------------------------------------------------------------------- Cartesian Forces: Max 0.054015206 RMS 0.017775279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051339664 RMS 0.009601417 Search for a local minimum. Step number 17 out of a maximum of 75 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 7 8 17 6 ITU= 0 0 0 0 0 0 0 0 -1 -1 -1 1 1 1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01031406 RMS(Int)= 0.00012436 Iteration 2 RMS(Cart)= 0.00011669 RMS(Int)= 0.00001452 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001452 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67966 0.00825 0.00000 0.00804 0.00804 2.68769 R2 1.98251 -0.00343 0.00000 -0.00334 -0.00334 1.97917 R3 1.97838 -0.00248 0.00000 -0.00242 -0.00242 1.97596 R4 2.82712 -0.00161 0.00000 -0.00157 -0.00157 2.82555 R5 2.30539 -0.00122 0.00000 -0.00119 -0.00119 2.30420 R6 2.66171 0.00027 0.00000 0.00036 0.00036 2.66208 R7 2.65268 -0.00008 0.00000 0.00002 0.00002 2.65270 R8 2.52815 -0.00024 0.00000 -0.00023 -0.00023 2.52792 R9 2.05568 -0.00021 0.00000 -0.00020 -0.00020 2.05548 R10 2.63841 0.00028 0.00000 0.00017 0.00017 2.63858 R11 2.62634 -0.00002 0.00000 -0.00002 -0.00002 2.62631 R12 2.05208 -0.00001 0.00000 -0.00001 -0.00001 2.05207 R13 2.53222 0.00007 0.00000 -0.00004 -0.00004 2.53218 R14 2.05778 0.00001 0.00000 0.00001 0.00001 2.05778 R15 2.05216 0.00013 0.00000 0.00013 0.00013 2.05229 A1 1.90171 -0.00547 0.00000 -0.00533 -0.00531 1.89641 A2 1.88207 -0.02099 0.00000 -0.02045 -0.02042 1.86165 A3 1.31814 0.05134 0.00000 0.05000 0.05008 1.36822 A4 1.99389 -0.00214 0.00000 -0.00218 -0.00218 1.99170 A5 2.15438 -0.00097 0.00000 -0.00126 -0.00126 2.15311 A6 2.12378 0.00397 0.00000 0.00398 0.00397 2.12775 A7 2.14391 -0.00192 0.00000 -0.00187 -0.00187 2.14203 A8 2.03776 0.00309 0.00000 0.00297 0.00297 2.04073 A9 2.04500 0.00085 0.00000 0.00044 0.00044 2.04544 A10 2.16116 -0.00084 0.00000 -0.00061 -0.00062 2.16055 A11 2.09936 -0.00088 0.00000 -0.00099 -0.00100 2.09837 A12 1.99903 0.00302 0.00000 0.00286 0.00286 2.00188 A13 2.06348 -0.00043 0.00000 -0.00041 -0.00041 2.06307 A14 2.10179 0.00035 0.00000 0.00033 0.00033 2.10213 A15 2.11768 0.00008 0.00000 0.00007 0.00007 2.11776 A16 2.15628 0.00042 0.00000 0.00035 0.00035 2.15663 A17 2.10141 -0.00008 0.00000 -0.00005 -0.00005 2.10136 A18 2.02269 -0.00013 0.00000 -0.00010 -0.00010 2.02259 A19 2.05173 0.00030 0.00000 0.00030 0.00030 2.05204 A20 2.08512 -0.00014 0.00000 0.00007 0.00007 2.08518 A21 2.07010 0.00038 0.00000 0.00026 0.00026 2.07037 A22 2.12791 -0.00023 0.00000 -0.00033 -0.00033 2.12758 D1 1.72240 -0.02920 0.00000 -0.02739 -0.02735 1.69505 D2 -1.57696 -0.02283 0.00000 -0.02328 -0.02325 -1.60021 D3 3.12528 0.01916 0.00000 0.01971 0.01968 -3.13823 D4 -0.17408 0.02554 0.00000 0.02382 0.02378 -0.15030 D5 0.08727 0.00398 0.00000 0.00000 0.00000 0.08727 D6 -2.68894 -0.00254 0.00000 -0.00496 -0.00496 -2.69390 D7 -2.89964 -0.00178 0.00000 -0.00351 -0.00352 -2.90315 D8 0.60734 -0.00831 0.00000 -0.00847 -0.00848 0.59887 D9 -2.81125 -0.00462 0.00000 -0.00379 -0.00378 -2.81503 D10 0.57509 -0.01165 0.00000 -0.01060 -0.01059 0.56450 D11 -0.03646 0.00237 0.00000 0.00168 0.00168 -0.03477 D12 -2.93331 -0.00467 0.00000 -0.00512 -0.00512 -2.93843 D13 2.84993 0.00374 0.00000 0.00299 0.00300 2.85293 D14 -0.30337 0.00419 0.00000 0.00334 0.00335 -0.30002 D15 0.05255 -0.00177 0.00000 -0.00114 -0.00114 0.05140 D16 -3.10075 -0.00133 0.00000 -0.00079 -0.00080 -3.10155 D17 0.04329 -0.00214 0.00000 -0.00182 -0.00182 0.04147 D18 2.95280 0.00407 0.00000 0.00418 0.00419 2.95698 D19 0.08674 -0.00093 0.00000 -0.00106 -0.00106 0.08568 D20 -3.13870 0.00205 0.00000 0.00202 0.00202 -3.13668 D21 -3.07751 -0.00119 0.00000 -0.00138 -0.00138 -3.07889 D22 -0.01976 0.00179 0.00000 0.00170 0.00170 -0.01806 D23 -0.07616 0.00116 0.00000 0.00089 0.00089 -0.07526 D24 3.07754 0.00070 0.00000 0.00053 0.00053 3.07808 D25 3.08830 0.00143 0.00000 0.00122 0.00122 3.08952 D26 -0.04118 0.00096 0.00000 0.00085 0.00085 -0.04033 D27 -0.06884 0.00135 0.00000 0.00146 0.00146 -0.06738 D28 -3.13005 -0.00151 0.00000 -0.00149 -0.00149 -3.13154 Item Value Threshold Converged? Maximum Force 0.051340 0.000450 NO RMS Force 0.009648 0.000300 NO Maximum Displacement 0.052890 0.001800 NO RMS Displacement 0.010316 0.001200 NO Predicted change in Energy=-4.212560D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.257258 -0.099640 -0.079627 2 6 0 0.084190 0.172343 1.305622 3 6 0 1.364160 0.347350 2.058427 4 6 0 2.623960 0.352291 1.428072 5 6 0 2.530818 -0.126776 4.116538 6 6 0 3.718310 -0.125988 3.382067 7 7 0 3.778545 0.145758 2.071320 8 6 0 1.336046 0.067726 3.433754 9 1 0 0.374036 0.020618 3.935518 10 1 0 0.195092 -1.134516 -0.228183 11 1 0 -0.700399 -0.196380 -0.488147 12 8 0 -0.999138 0.410534 1.812013 13 1 0 2.729697 0.743586 0.418704 14 1 0 4.674380 -0.279669 3.880152 15 1 0 2.547222 -0.297237 5.188860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.422267 0.000000 3 C 2.448736 1.495214 0.000000 4 C 2.842301 2.549079 1.408711 0.000000 5 C 4.772590 3.738543 2.412821 2.732404 0.000000 6 C 4.895192 4.196124 2.741915 2.290077 1.396276 7 N 4.133553 3.772964 2.422820 1.337719 2.411226 8 C 3.679081 2.471241 1.403746 2.400512 1.389786 9 H 4.018643 2.650167 2.147224 3.385181 2.169377 10 H 1.047330 2.018102 2.965001 3.294415 5.034655 11 H 1.045636 1.992271 3.323114 3.876119 5.625720 12 O 2.327469 1.219330 2.376950 3.643849 4.249720 13 H 2.659384 2.848095 2.170342 1.087711 3.804085 14 H 5.934916 5.282268 3.830063 3.258265 2.161970 15 H 5.748038 4.622398 3.408040 3.817238 1.085910 6 7 8 9 10 6 C 0.000000 7 N 1.339974 0.000000 8 C 2.390686 2.797877 0.000000 9 H 3.392929 3.883500 1.086024 0.000000 10 H 5.144327 4.446116 4.019569 4.324669 0.000000 11 H 5.874394 5.169997 4.426982 4.557446 1.322719 12 O 5.000724 4.792035 2.863676 2.558694 2.824139 13 H 3.242690 2.046612 3.389627 4.294159 3.220241 14 H 1.088933 2.062857 3.385916 4.311170 6.137849 15 H 2.159924 3.381043 2.163457 2.528761 5.964721 11 12 13 14 15 11 H 0.000000 12 O 2.397567 0.000000 13 H 3.670351 3.994552 0.000000 14 H 6.926559 6.078024 4.100056 0.000000 15 H 6.541072 4.947798 4.885795 2.497563 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8003710 1.2358240 0.9561524 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.4752800365 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 9.16D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.001862 -0.005956 -0.002095 Rot= 1.000000 0.000117 0.000073 -0.000327 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.943844266 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.042337625 -0.050747725 -0.025820341 2 6 -0.000653079 0.031418112 0.004715571 3 6 0.001385986 -0.034895098 -0.000464797 4 6 0.004200587 0.019251479 0.003267932 5 6 -0.000125183 -0.000391793 0.000542397 6 6 0.000493553 0.006198944 0.000601596 7 7 -0.000804059 -0.000797348 0.000792164 8 6 -0.000877482 0.006318913 0.000715643 9 1 -0.000017699 -0.000679485 0.000144130 10 1 0.046549273 -0.000661401 0.014557973 11 1 -0.003480074 0.045277664 0.006075456 12 8 -0.000679440 -0.006396851 -0.000431102 13 1 -0.003272928 -0.010108540 -0.004065380 14 1 -0.000203439 -0.002811080 -0.000461203 15 1 -0.000178391 -0.000975789 -0.000170040 ------------------------------------------------------------------- Cartesian Forces: Max 0.050747725 RMS 0.016602917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045779106 RMS 0.008589965 Search for a local minimum. Step number 18 out of a maximum of 75 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 5 7 8 18 6 ITU= 0 0 0 0 0 0 0 0 0 -1 -1 -1 1 1 1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01021552 RMS(Int)= 0.00012171 Iteration 2 RMS(Cart)= 0.00011506 RMS(Int)= 0.00001169 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001169 Iteration 1 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68769 0.00631 0.00000 0.00689 0.00689 2.69459 R2 1.97917 -0.00418 0.00000 -0.00456 -0.00456 1.97461 R3 1.97596 -0.00337 0.00000 -0.00368 -0.00368 1.97228 R4 2.82555 -0.00124 0.00000 -0.00135 -0.00135 2.82419 R5 2.30420 -0.00082 0.00000 -0.00090 -0.00090 2.30330 R6 2.66208 0.00008 0.00000 0.00019 0.00019 2.66227 R7 2.65270 -0.00018 0.00000 -0.00009 -0.00009 2.65261 R8 2.52792 -0.00022 0.00000 -0.00024 -0.00024 2.52769 R9 2.05548 -0.00018 0.00000 -0.00020 -0.00020 2.05528 R10 2.63858 0.00026 0.00000 0.00017 0.00017 2.63875 R11 2.62631 -0.00002 0.00000 -0.00003 -0.00003 2.62629 R12 2.05207 -0.00002 0.00000 -0.00002 -0.00002 2.05205 R13 2.53218 0.00001 0.00000 -0.00010 -0.00010 2.53208 R14 2.05778 0.00001 0.00000 0.00001 0.00001 2.05779 R15 2.05229 0.00011 0.00000 0.00012 0.00012 2.05241 A1 1.89641 -0.00376 0.00000 -0.00411 -0.00409 1.89231 A2 1.86165 -0.01616 0.00000 -0.01765 -0.01763 1.84402 A3 1.36822 0.04578 0.00000 0.05000 0.05006 1.41828 A4 1.99170 -0.00092 0.00000 -0.00111 -0.00111 1.99059 A5 2.15311 -0.00163 0.00000 -0.00212 -0.00212 2.15099 A6 2.12775 0.00336 0.00000 0.00379 0.00379 2.13154 A7 2.14203 -0.00163 0.00000 -0.00177 -0.00178 2.14025 A8 2.04073 0.00280 0.00000 0.00302 0.00302 2.04375 A9 2.04544 0.00079 0.00000 0.00044 0.00044 2.04587 A10 2.16055 -0.00065 0.00000 -0.00048 -0.00049 2.16006 A11 2.09837 -0.00082 0.00000 -0.00104 -0.00105 2.09732 A12 2.00188 0.00270 0.00000 0.00286 0.00285 2.00474 A13 2.06307 -0.00034 0.00000 -0.00036 -0.00036 2.06270 A14 2.10213 0.00028 0.00000 0.00030 0.00030 2.10242 A15 2.11776 0.00005 0.00000 0.00006 0.00006 2.11782 A16 2.15663 0.00037 0.00000 0.00034 0.00034 2.15697 A17 2.10136 -0.00007 0.00000 -0.00004 -0.00004 2.10132 A18 2.02259 -0.00011 0.00000 -0.00008 -0.00009 2.02251 A19 2.05204 0.00017 0.00000 0.00020 0.00020 2.05224 A20 2.08518 -0.00020 0.00000 0.00001 0.00001 2.08519 A21 2.07037 0.00038 0.00000 0.00030 0.00030 2.07066 A22 2.12758 -0.00018 0.00000 -0.00030 -0.00030 2.12728 D1 1.69505 -0.02706 0.00000 -0.02839 -0.02836 1.66670 D2 -1.60021 -0.02089 0.00000 -0.02397 -0.02395 -1.62415 D3 -3.13823 0.01682 0.00000 0.01953 0.01951 -3.11872 D4 -0.15030 0.02299 0.00000 0.02396 0.02392 -0.12638 D5 0.08727 0.00391 0.00000 0.00000 0.00000 0.08727 D6 -2.69390 -0.00251 0.00000 -0.00548 -0.00548 -2.69938 D7 -2.90315 -0.00167 0.00000 -0.00378 -0.00378 -2.90693 D8 0.59887 -0.00810 0.00000 -0.00926 -0.00927 0.58960 D9 -2.81503 -0.00453 0.00000 -0.00417 -0.00416 -2.81919 D10 0.56450 -0.01135 0.00000 -0.01156 -0.01155 0.55294 D11 -0.03477 0.00230 0.00000 0.00183 0.00183 -0.03295 D12 -2.93843 -0.00452 0.00000 -0.00557 -0.00557 -2.94400 D13 2.85293 0.00377 0.00000 0.00340 0.00341 2.85634 D14 -0.30002 0.00420 0.00000 0.00377 0.00377 -0.29625 D15 0.05140 -0.00175 0.00000 -0.00126 -0.00126 0.05014 D16 -3.10155 -0.00132 0.00000 -0.00090 -0.00090 -3.10244 D17 0.04147 -0.00207 0.00000 -0.00197 -0.00197 0.03949 D18 2.95698 0.00400 0.00000 0.00460 0.00461 2.96159 D19 0.08568 -0.00092 0.00000 -0.00117 -0.00118 0.08450 D20 -3.13668 0.00196 0.00000 0.00217 0.00217 -3.13452 D21 -3.07889 -0.00115 0.00000 -0.00150 -0.00150 -3.08039 D22 -0.01806 0.00173 0.00000 0.00184 0.00184 -0.01622 D23 -0.07526 0.00116 0.00000 0.00100 0.00100 -0.07426 D24 3.07808 0.00071 0.00000 0.00061 0.00062 3.07869 D25 3.08952 0.00139 0.00000 0.00133 0.00132 3.09084 D26 -0.04033 0.00095 0.00000 0.00094 0.00094 -0.03939 D27 -0.06738 0.00132 0.00000 0.00160 0.00160 -0.06577 D28 -3.13154 -0.00144 0.00000 -0.00160 -0.00160 -3.13314 Item Value Threshold Converged? Maximum Force 0.045779 0.000450 NO RMS Force 0.008626 0.000300 NO Maximum Displacement 0.051692 0.001800 NO RMS Displacement 0.010217 0.001200 NO Predicted change in Energy=-3.724790D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.257644 -0.099692 -0.083391 2 6 0 0.082279 0.170050 1.305750 3 6 0 1.361502 0.342412 2.059011 4 6 0 2.620502 0.347456 1.426834 5 6 0 2.530850 -0.124382 4.117219 6 6 0 3.717366 -0.124255 3.381000 7 7 0 3.775747 0.143011 2.069304 8 6 0 1.335184 0.067359 3.435248 9 1 0 0.373880 0.021114 3.938581 10 1 0 0.222447 -1.134249 -0.225885 11 1 0 -0.705055 -0.172480 -0.479868 12 8 0 -1.002951 0.402958 1.809375 13 1 0 2.722081 0.731010 0.414186 14 1 0 4.674102 -0.277827 3.877845 15 1 0 2.548601 -0.292484 5.189881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.425913 0.000000 3 C 2.450275 1.494498 0.000000 4 C 2.839687 2.547295 1.408813 0.000000 5 C 4.776317 3.739859 2.412776 2.732917 0.000000 6 C 4.896150 4.196086 2.741446 2.290063 1.396366 7 N 4.131592 3.771664 2.422487 1.337593 2.411477 8 C 3.683724 2.472868 1.403700 2.400879 1.389772 9 H 4.025465 2.653113 2.147420 3.385658 2.169240 10 H 1.044917 2.016618 2.949360 3.267659 5.021066 11 H 1.043686 1.981326 3.313862 3.868484 5.621975 12 O 2.329017 1.218855 2.378365 3.644012 4.253466 13 H 2.647848 2.842203 2.169708 1.087607 3.805353 14 H 5.935337 5.282150 3.829644 3.258176 2.162030 15 H 5.752656 4.624192 3.408026 3.817750 1.085899 6 7 8 9 10 6 C 0.000000 7 N 1.339920 0.000000 8 C 2.390491 2.797833 0.000000 9 H 3.392776 3.883523 1.086088 0.000000 10 H 5.122906 4.418735 4.010728 4.324416 0.000000 11 H 5.870812 5.164822 4.421338 4.552392 1.360061 12 O 5.002934 4.792816 2.867571 2.564173 2.829644 13 H 3.244080 2.048260 3.389798 4.294107 3.183874 14 H 1.088937 2.062758 3.385767 4.311028 6.114842 15 H 2.160177 3.381352 2.163470 2.528538 5.953997 11 12 13 14 15 11 H 0.000000 12 O 2.379182 0.000000 13 H 3.655254 3.991244 0.000000 14 H 6.923589 6.080375 4.101838 0.000000 15 H 6.538098 4.952269 4.887217 2.497880 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7998932 1.2360706 0.9556414 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.4654966250 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 9.12D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.002249 -0.006405 -0.001636 Rot= 1.000000 0.000129 0.000034 -0.000354 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.948751920 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.042345019 -0.046756441 -0.020943388 2 6 0.001374320 0.030139654 0.002808750 3 6 0.001560669 -0.034252117 -0.000137323 4 6 0.003707556 0.018725753 0.003388785 5 6 -0.000126774 -0.000359622 0.000409106 6 6 0.000488128 0.005981186 0.000597614 7 7 -0.000640121 -0.000708813 0.000656567 8 6 -0.000998002 0.006231439 0.000724575 9 1 -0.000011231 -0.000679288 0.000111043 10 1 0.042212431 0.001244973 0.012274309 11 1 -0.001023776 0.039715354 0.004907806 12 8 -0.000825771 -0.005797440 -0.000326272 13 1 -0.003016453 -0.009846555 -0.003871651 14 1 -0.000199747 -0.002684824 -0.000431742 15 1 -0.000156211 -0.000953257 -0.000168179 ------------------------------------------------------------------- Cartesian Forces: Max 0.046756441 RMS 0.015396136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040360683 RMS 0.007641080 Search for a local minimum. Step number 19 out of a maximum of 75 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 5 7 8 19 6 ITU= 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 1 1 1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01019538 RMS(Int)= 0.00012098 Iteration 2 RMS(Cart)= 0.00011552 RMS(Int)= 0.00000890 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000890 Iteration 1 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69459 0.00461 0.00000 0.00572 0.00572 2.70030 R2 1.97461 -0.00433 0.00000 -0.00536 -0.00536 1.96924 R3 1.97228 -0.00369 0.00000 -0.00457 -0.00457 1.96771 R4 2.82419 -0.00097 0.00000 -0.00120 -0.00120 2.82299 R5 2.30330 -0.00051 0.00000 -0.00063 -0.00063 2.30267 R6 2.66227 -0.00008 0.00000 0.00002 0.00002 2.66229 R7 2.65261 -0.00024 0.00000 -0.00017 -0.00017 2.65244 R8 2.52769 -0.00019 0.00000 -0.00023 -0.00023 2.52746 R9 2.05528 -0.00015 0.00000 -0.00018 -0.00018 2.05510 R10 2.63875 0.00025 0.00000 0.00018 0.00018 2.63893 R11 2.62629 -0.00002 0.00000 -0.00003 -0.00003 2.62626 R12 2.05205 -0.00002 0.00000 -0.00003 -0.00003 2.05202 R13 2.53208 -0.00001 0.00000 -0.00014 -0.00014 2.53195 R14 2.05779 0.00001 0.00000 0.00001 0.00001 2.05780 R15 2.05241 0.00009 0.00000 0.00011 0.00011 2.05252 A1 1.89231 -0.00218 0.00000 -0.00270 -0.00269 1.88962 A2 1.84402 -0.01174 0.00000 -0.01455 -0.01454 1.82948 A3 1.41828 0.04036 0.00000 0.05000 0.05005 1.46833 A4 1.99059 0.00001 0.00000 -0.00011 -0.00011 1.99048 A5 2.15099 -0.00195 0.00000 -0.00279 -0.00279 2.14820 A6 2.13154 0.00272 0.00000 0.00349 0.00349 2.13503 A7 2.14025 -0.00135 0.00000 -0.00167 -0.00168 2.13858 A8 2.04375 0.00251 0.00000 0.00307 0.00306 2.04681 A9 2.04587 0.00075 0.00000 0.00046 0.00046 2.04633 A10 2.16006 -0.00049 0.00000 -0.00036 -0.00036 2.15970 A11 2.09732 -0.00075 0.00000 -0.00108 -0.00109 2.09623 A12 2.00474 0.00240 0.00000 0.00287 0.00286 2.00760 A13 2.06270 -0.00025 0.00000 -0.00030 -0.00030 2.06240 A14 2.10242 0.00022 0.00000 0.00026 0.00026 2.10268 A15 2.11782 0.00003 0.00000 0.00004 0.00004 2.11786 A16 2.15697 0.00032 0.00000 0.00033 0.00033 2.15730 A17 2.10132 -0.00006 0.00000 -0.00004 -0.00004 2.10128 A18 2.02251 -0.00009 0.00000 -0.00007 -0.00007 2.02243 A19 2.05224 0.00006 0.00000 0.00008 0.00009 2.05232 A20 2.08519 -0.00025 0.00000 -0.00007 -0.00007 2.08513 A21 2.07066 0.00038 0.00000 0.00034 0.00034 2.07100 A22 2.12728 -0.00012 0.00000 -0.00027 -0.00027 2.12701 D1 1.66670 -0.02497 0.00000 -0.02965 -0.02962 1.63707 D2 -1.62415 -0.01905 0.00000 -0.02489 -0.02488 -1.64903 D3 -3.11872 0.01457 0.00000 0.01934 0.01932 -3.09940 D4 -0.12638 0.02049 0.00000 0.02410 0.02407 -0.10231 D5 0.08727 0.00384 0.00000 0.00000 0.00000 0.08727 D6 -2.69938 -0.00248 0.00000 -0.00612 -0.00612 -2.70550 D7 -2.90693 -0.00156 0.00000 -0.00410 -0.00411 -2.91104 D8 0.58960 -0.00788 0.00000 -0.01022 -0.01023 0.57937 D9 -2.81919 -0.00444 0.00000 -0.00463 -0.00463 -2.82382 D10 0.55294 -0.01102 0.00000 -0.01272 -0.01272 0.54023 D11 -0.03295 0.00222 0.00000 0.00199 0.00199 -0.03095 D12 -2.94400 -0.00436 0.00000 -0.00610 -0.00610 -2.95009 D13 2.85634 0.00379 0.00000 0.00390 0.00391 2.86024 D14 -0.29625 0.00420 0.00000 0.00429 0.00429 -0.29195 D15 0.05014 -0.00171 0.00000 -0.00140 -0.00140 0.04874 D16 -3.10244 -0.00131 0.00000 -0.00102 -0.00102 -3.10346 D17 0.03949 -0.00200 0.00000 -0.00215 -0.00215 0.03734 D18 2.96159 0.00391 0.00000 0.00510 0.00511 2.96670 D19 0.08450 -0.00090 0.00000 -0.00131 -0.00132 0.08319 D20 -3.13452 0.00186 0.00000 0.00233 0.00233 -3.13218 D21 -3.08039 -0.00111 0.00000 -0.00164 -0.00164 -3.08203 D22 -0.01622 0.00166 0.00000 0.00201 0.00201 -0.01421 D23 -0.07426 0.00115 0.00000 0.00113 0.00113 -0.07314 D24 3.07869 0.00073 0.00000 0.00072 0.00072 3.07942 D25 3.09084 0.00135 0.00000 0.00145 0.00145 3.09229 D26 -0.03939 0.00093 0.00000 0.00105 0.00105 -0.03834 D27 -0.06577 0.00128 0.00000 0.00177 0.00177 -0.06400 D28 -3.13314 -0.00137 0.00000 -0.00173 -0.00173 -3.13487 Item Value Threshold Converged? Maximum Force 0.040361 0.000450 NO RMS Force 0.007668 0.000300 NO Maximum Displacement 0.050860 0.001800 NO RMS Displacement 0.010199 0.001200 NO Predicted change in Energy=-3.289050D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.256556 -0.099563 -0.086754 2 6 0 0.080436 0.167509 1.305911 3 6 0 1.359012 0.336968 2.059668 4 6 0 2.617174 0.342241 1.425800 5 6 0 2.531005 -0.121743 4.118026 6 6 0 3.716600 -0.122204 3.380143 7 7 0 3.773151 0.140195 2.067458 8 6 0 1.334421 0.066893 3.436829 9 1 0 0.373818 0.021530 3.941705 10 1 0 0.249361 -1.132440 -0.224740 11 1 0 -0.709265 -0.148723 -0.472774 12 8 0 -1.006630 0.394893 1.807291 13 1 0 2.714463 0.717295 0.409657 14 1 0 4.673980 -0.275564 3.875822 15 1 0 2.550095 -0.287289 5.191048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.428938 0.000000 3 C 2.452161 1.493861 0.000000 4 C 2.838226 2.545573 1.408825 0.000000 5 C 4.780563 3.741249 2.412638 2.733274 0.000000 6 C 4.898142 4.196196 2.740934 2.289958 1.396462 7 N 4.130926 3.770522 2.422157 1.337472 2.411714 8 C 3.688514 2.474552 1.403609 2.401148 1.389758 9 H 4.031985 2.656086 2.147597 3.386042 2.169118 10 H 1.042078 2.015266 2.934110 3.241220 5.008695 11 H 1.041268 1.971637 3.305590 3.861454 5.619210 12 O 2.329707 1.218523 2.379771 3.644210 4.256909 13 H 2.637231 2.836130 2.168971 1.087510 3.806526 14 H 5.936886 5.282177 3.829181 3.258027 2.162097 15 H 5.757669 4.626050 3.407920 3.818102 1.085885 6 7 8 9 10 6 C 0.000000 7 N 1.339848 0.000000 8 C 2.390345 2.797848 0.000000 9 H 3.392669 3.883600 1.086147 0.000000 10 H 5.102696 4.392137 4.002854 4.325090 0.000000 11 H 5.868045 5.160262 4.416801 4.548591 1.395773 12 O 5.005014 4.793627 2.871149 2.569195 2.835385 13 H 3.245432 2.049919 3.389883 4.293958 3.146540 14 H 1.088941 2.062651 3.385653 4.310916 6.093119 15 H 2.160408 3.381630 2.163468 2.528320 5.944612 11 12 13 14 15 11 H 0.000000 12 O 2.362761 0.000000 13 H 3.640136 3.987964 0.000000 14 H 6.921394 6.082570 4.103629 0.000000 15 H 6.536169 4.956357 4.888548 2.498168 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8003620 1.2361076 0.9550188 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.4598492972 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 9.07D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.002721 -0.006774 -0.001019 Rot= 1.000000 0.000136 -0.000015 -0.000377 Ang= 0.05 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.953134768 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.041185809 -0.042232523 -0.016259401 2 6 0.002876354 0.028836575 0.001103158 3 6 0.001699853 -0.033570691 0.000084462 4 6 0.003236016 0.018153710 0.003433861 5 6 -0.000125333 -0.000325087 0.000281401 6 6 0.000481404 0.005740513 0.000603129 7 7 -0.000484072 -0.000613377 0.000523894 8 6 -0.001122114 0.006127428 0.000759409 9 1 -0.000004850 -0.000679321 0.000076884 10 1 0.037918954 0.002484220 0.010093669 11 1 0.000651123 0.034273713 0.003678469 12 8 -0.000854782 -0.005161059 -0.000147471 13 1 -0.002755894 -0.009558230 -0.003669403 14 1 -0.000195382 -0.002547177 -0.000399092 15 1 -0.000135467 -0.000928695 -0.000162968 ------------------------------------------------------------------- Cartesian Forces: Max 0.042232523 RMS 0.014160508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035096608 RMS 0.006751966 Search for a local minimum. Step number 20 out of a maximum of 75 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 20 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 1 1 1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01030060 RMS(Int)= 0.00012332 Iteration 2 RMS(Cart)= 0.00011911 RMS(Int)= 0.00000611 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000611 Iteration 1 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70030 0.00312 0.00000 0.00445 0.00445 2.70475 R2 1.96924 -0.00406 0.00000 -0.00579 -0.00579 1.96346 R3 1.96771 -0.00358 0.00000 -0.00511 -0.00511 1.96260 R4 2.82299 -0.00078 0.00000 -0.00111 -0.00111 2.82188 R5 2.30267 -0.00026 0.00000 -0.00037 -0.00037 2.30231 R6 2.66229 -0.00019 0.00000 -0.00015 -0.00014 2.66215 R7 2.65244 -0.00027 0.00000 -0.00024 -0.00024 2.65219 R8 2.52746 -0.00015 0.00000 -0.00021 -0.00021 2.52725 R9 2.05510 -0.00011 0.00000 -0.00016 -0.00016 2.05493 R10 2.63893 0.00024 0.00000 0.00020 0.00020 2.63913 R11 2.62626 -0.00002 0.00000 -0.00003 -0.00003 2.62624 R12 2.05202 -0.00002 0.00000 -0.00003 -0.00003 2.05199 R13 2.53195 -0.00001 0.00000 -0.00015 -0.00015 2.53180 R14 2.05780 0.00001 0.00000 0.00001 0.00001 2.05781 R15 2.05252 0.00007 0.00000 0.00010 0.00010 2.05262 A1 1.88962 -0.00072 0.00000 -0.00102 -0.00102 1.88861 A2 1.82948 -0.00783 0.00000 -0.01115 -0.01114 1.81834 A3 1.46833 0.03510 0.00000 0.05000 0.05002 1.51835 A4 1.99048 0.00065 0.00000 0.00080 0.00079 1.99127 A5 2.14820 -0.00200 0.00000 -0.00324 -0.00325 2.14495 A6 2.13503 0.00207 0.00000 0.00308 0.00308 2.13812 A7 2.13858 -0.00109 0.00000 -0.00154 -0.00156 2.13702 A8 2.04681 0.00221 0.00000 0.00311 0.00310 2.04991 A9 2.04633 0.00072 0.00000 0.00051 0.00051 2.04684 A10 2.15970 -0.00036 0.00000 -0.00024 -0.00024 2.15946 A11 2.09623 -0.00066 0.00000 -0.00112 -0.00113 2.09509 A12 2.00760 0.00211 0.00000 0.00290 0.00288 2.01049 A13 2.06240 -0.00017 0.00000 -0.00023 -0.00023 2.06217 A14 2.10268 0.00016 0.00000 0.00021 0.00021 2.10289 A15 2.11786 0.00001 0.00000 0.00001 0.00001 2.11787 A16 2.15730 0.00029 0.00000 0.00033 0.00033 2.15763 A17 2.10128 -0.00006 0.00000 -0.00004 -0.00004 2.10124 A18 2.02243 -0.00007 0.00000 -0.00006 -0.00006 2.02237 A19 2.05232 -0.00004 0.00000 -0.00004 -0.00004 2.05229 A20 2.08513 -0.00031 0.00000 -0.00017 -0.00017 2.08496 A21 2.07100 0.00037 0.00000 0.00039 0.00039 2.07139 A22 2.12701 -0.00006 0.00000 -0.00022 -0.00022 2.12679 D1 1.63707 -0.02294 0.00000 -0.03123 -0.03121 1.60586 D2 -1.64903 -0.01730 0.00000 -0.02611 -0.02610 -1.67513 D3 -3.09940 0.01238 0.00000 0.01909 0.01909 -3.08031 D4 -0.10231 0.01802 0.00000 0.02422 0.02420 -0.07811 D5 0.08727 0.00377 0.00000 0.00000 0.00000 0.08727 D6 -2.70550 -0.00244 0.00000 -0.00693 -0.00693 -2.71243 D7 -2.91104 -0.00144 0.00000 -0.00449 -0.00450 -2.91554 D8 0.57937 -0.00766 0.00000 -0.01142 -0.01143 0.56795 D9 -2.82382 -0.00435 0.00000 -0.00523 -0.00522 -2.82903 D10 0.54023 -0.01067 0.00000 -0.01416 -0.01415 0.52608 D11 -0.03095 0.00214 0.00000 0.00219 0.00219 -0.02877 D12 -2.95009 -0.00418 0.00000 -0.00674 -0.00674 -2.95684 D13 2.86024 0.00381 0.00000 0.00453 0.00454 2.86478 D14 -0.29195 0.00419 0.00000 0.00494 0.00495 -0.28701 D15 0.04874 -0.00167 0.00000 -0.00157 -0.00157 0.04717 D16 -3.10346 -0.00130 0.00000 -0.00116 -0.00116 -3.10462 D17 0.03734 -0.00191 0.00000 -0.00236 -0.00236 0.03498 D18 2.96670 0.00381 0.00000 0.00571 0.00573 2.97243 D19 0.08319 -0.00089 0.00000 -0.00149 -0.00149 0.08169 D20 -3.13218 0.00176 0.00000 0.00253 0.00253 -3.12965 D21 -3.08203 -0.00106 0.00000 -0.00181 -0.00181 -3.08384 D22 -0.01421 0.00159 0.00000 0.00221 0.00221 -0.01200 D23 -0.07314 0.00113 0.00000 0.00128 0.00128 -0.07185 D24 3.07942 0.00075 0.00000 0.00085 0.00086 3.08027 D25 3.09229 0.00130 0.00000 0.00160 0.00160 3.09390 D26 -0.03834 0.00091 0.00000 0.00118 0.00118 -0.03716 D27 -0.06400 0.00125 0.00000 0.00198 0.00198 -0.06202 D28 -3.13487 -0.00129 0.00000 -0.00188 -0.00187 -3.13674 Item Value Threshold Converged? Maximum Force 0.035097 0.000450 NO RMS Force 0.006769 0.000300 NO Maximum Displacement 0.050553 0.001800 NO RMS Displacement 0.010307 0.001200 NO Predicted change in Energy=-2.897473D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.254007 -0.099100 -0.089590 2 6 0 0.078625 0.164751 1.306194 3 6 0 1.356665 0.330932 2.060422 4 6 0 2.613936 0.336568 1.424962 5 6 0 2.531281 -0.118819 4.118978 6 6 0 3.716008 -0.119797 3.379500 7 7 0 3.770738 0.137271 2.065762 8 6 0 1.333735 0.066321 3.438541 9 1 0 0.373839 0.021881 3.944951 10 1 0 0.276112 -1.129010 -0.225062 11 1 0 -0.713151 -0.125120 -0.467144 12 8 0 -1.010124 0.386333 1.806044 13 1 0 2.706768 0.702197 0.405066 14 1 0 4.674011 -0.272833 3.874081 15 1 0 2.551726 -0.281574 5.192384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.431290 0.000000 3 C 2.454248 1.493272 0.000000 4 C 2.837770 2.543901 1.408749 0.000000 5 C 4.785228 3.742684 2.412395 2.733483 0.000000 6 C 4.901068 4.196441 2.740369 2.289770 1.396569 7 N 4.131441 3.769535 2.421834 1.337361 2.411955 8 C 3.693357 2.476266 1.403480 2.401343 1.389744 9 H 4.038133 2.659060 2.147768 3.386356 2.169018 10 H 1.039016 2.014340 2.919326 3.214952 4.997695 11 H 1.038566 1.963584 3.298592 3.855221 5.617730 12 O 2.329614 1.218327 2.381064 3.644381 4.259858 13 H 2.627318 2.829844 2.168138 1.087424 3.807625 14 H 5.939470 5.282338 3.828665 3.257831 2.162172 15 H 5.762991 4.627949 3.407715 3.818303 1.085868 6 7 8 9 10 6 C 0.000000 7 N 1.339771 0.000000 8 C 2.390262 2.797952 0.000000 9 H 3.392624 3.883759 1.086198 0.000000 10 H 5.083725 4.366205 3.996169 4.327021 0.000000 11 H 5.866357 5.156522 4.413702 4.546399 1.430049 12 O 5.006820 4.794384 2.874218 2.573539 2.841841 13 H 3.246767 2.051606 3.389916 4.293737 3.107808 14 H 1.088945 2.062548 3.385582 4.310842 6.072687 15 H 2.160619 3.381891 2.163446 2.528115 5.936774 11 12 13 14 15 11 H 0.000000 12 O 2.348864 0.000000 13 H 3.625059 3.984695 0.000000 14 H 6.920229 6.084461 4.105459 0.000000 15 H 6.535607 4.959856 4.889812 2.498418 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8016311 1.2360025 0.9543069 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.4586732592 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 9.02D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.003299 -0.007080 -0.000232 Rot= 1.000000 0.000138 -0.000076 -0.000397 Ang= 0.05 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.957047528 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.039042353 -0.037357334 -0.011882046 2 6 0.003864019 0.027474751 -0.000412843 3 6 0.001823590 -0.032835368 0.000212748 4 6 0.002787078 0.017521810 0.003409948 5 6 -0.000120005 -0.000287961 0.000160025 6 6 0.000470933 0.005474912 0.000607530 7 7 -0.000339954 -0.000511883 0.000402418 8 6 -0.001238741 0.006007249 0.000810103 9 1 0.000000933 -0.000679649 0.000041073 10 1 0.033698181 0.003224970 0.008046483 11 1 0.001684749 0.028986077 0.002500245 12 8 -0.000792669 -0.004483635 0.000075763 13 1 -0.002490094 -0.009236820 -0.003452825 14 1 -0.000190077 -0.002395436 -0.000363843 15 1 -0.000115590 -0.000901683 -0.000154780 ------------------------------------------------------------------- Cartesian Forces: Max 0.039042353 RMS 0.012909828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030004992 RMS 0.005923101 Search for a local minimum. Step number 21 out of a maximum of 75 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 21 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 1 1 1 0 -1 ITU= 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01059507 RMS(Int)= 0.00013075 Iteration 2 RMS(Cart)= 0.00012737 RMS(Int)= 0.00000568 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000568 Iteration 1 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70475 0.00180 0.00000 0.00300 0.00300 2.70774 R2 1.96346 -0.00353 0.00000 -0.00588 -0.00588 1.95757 R3 1.96260 -0.00320 0.00000 -0.00534 -0.00534 1.95727 R4 2.82188 -0.00064 0.00000 -0.00106 -0.00106 2.82082 R5 2.30231 -0.00007 0.00000 -0.00012 -0.00012 2.30218 R6 2.66215 -0.00028 0.00000 -0.00032 -0.00031 2.66184 R7 2.65219 -0.00027 0.00000 -0.00030 -0.00030 2.65189 R8 2.52725 -0.00011 0.00000 -0.00018 -0.00018 2.52707 R9 2.05493 -0.00008 0.00000 -0.00013 -0.00013 2.05480 R10 2.63913 0.00023 0.00000 0.00023 0.00023 2.63936 R11 2.62624 -0.00001 0.00000 -0.00003 -0.00003 2.62621 R12 2.05199 -0.00002 0.00000 -0.00003 -0.00003 2.05196 R13 2.53180 0.00000 0.00000 -0.00014 -0.00014 2.53166 R14 2.05781 0.00000 0.00000 0.00001 0.00001 2.05781 R15 2.05262 0.00005 0.00000 0.00008 0.00008 2.05269 A1 1.88861 0.00060 0.00000 0.00100 0.00099 1.88960 A2 1.81834 -0.00446 0.00000 -0.00744 -0.00744 1.81090 A3 1.51835 0.03000 0.00000 0.05000 0.04999 1.56834 A4 1.99127 0.00103 0.00000 0.00157 0.00157 1.99284 A5 2.14495 -0.00181 0.00000 -0.00346 -0.00346 2.14149 A6 2.13812 0.00144 0.00000 0.00256 0.00256 2.14067 A7 2.13702 -0.00083 0.00000 -0.00138 -0.00140 2.13562 A8 2.04991 0.00191 0.00000 0.00313 0.00312 2.05303 A9 2.04684 0.00069 0.00000 0.00058 0.00058 2.04742 A10 2.15946 -0.00026 0.00000 -0.00012 -0.00013 2.15933 A11 2.09509 -0.00057 0.00000 -0.00115 -0.00117 2.09393 A12 2.01049 0.00183 0.00000 0.00293 0.00291 2.01340 A13 2.06217 -0.00009 0.00000 -0.00014 -0.00014 2.06204 A14 2.10289 0.00010 0.00000 0.00015 0.00015 2.10305 A15 2.11787 -0.00002 0.00000 -0.00003 -0.00003 2.11784 A16 2.15763 0.00025 0.00000 0.00034 0.00034 2.15797 A17 2.10124 -0.00006 0.00000 -0.00005 -0.00005 2.10119 A18 2.02237 -0.00005 0.00000 -0.00004 -0.00004 2.02233 A19 2.05229 -0.00012 0.00000 -0.00018 -0.00018 2.05211 A20 2.08496 -0.00037 0.00000 -0.00030 -0.00030 2.08466 A21 2.07139 0.00037 0.00000 0.00046 0.00046 2.07185 A22 2.12679 0.00000 0.00000 -0.00015 -0.00015 2.12664 D1 1.60586 -0.02095 0.00000 -0.03325 -0.03325 1.57261 D2 -1.67513 -0.01564 0.00000 -0.02772 -0.02773 -1.70286 D3 -3.08031 0.01025 0.00000 0.01874 0.01876 -3.06155 D4 -0.07811 0.01556 0.00000 0.02428 0.02427 -0.05384 D5 0.08727 0.00368 0.00000 0.00000 0.00000 0.08727 D6 -2.71243 -0.00241 0.00000 -0.00796 -0.00796 -2.72039 D7 -2.91554 -0.00132 0.00000 -0.00497 -0.00497 -2.92051 D8 0.56795 -0.00741 0.00000 -0.01293 -0.01293 0.55501 D9 -2.82903 -0.00426 0.00000 -0.00599 -0.00599 -2.83502 D10 0.52608 -0.01029 0.00000 -0.01596 -0.01594 0.51014 D11 -0.02877 0.00204 0.00000 0.00242 0.00242 -0.02635 D12 -2.95684 -0.00398 0.00000 -0.00754 -0.00754 -2.96437 D13 2.86478 0.00383 0.00000 0.00534 0.00535 2.87013 D14 -0.28701 0.00417 0.00000 0.00577 0.00578 -0.28123 D15 0.04717 -0.00162 0.00000 -0.00177 -0.00177 0.04539 D16 -3.10462 -0.00128 0.00000 -0.00134 -0.00134 -3.10597 D17 0.03498 -0.00182 0.00000 -0.00262 -0.00262 0.03235 D18 2.97243 0.00368 0.00000 0.00647 0.00648 2.97891 D19 0.08169 -0.00088 0.00000 -0.00171 -0.00171 0.07998 D20 -3.12965 0.00164 0.00000 0.00276 0.00276 -3.12689 D21 -3.08384 -0.00100 0.00000 -0.00202 -0.00202 -3.08586 D22 -0.01200 0.00151 0.00000 0.00246 0.00246 -0.00954 D23 -0.07185 0.00111 0.00000 0.00148 0.00148 -0.07038 D24 3.08027 0.00076 0.00000 0.00103 0.00103 3.08130 D25 3.09390 0.00124 0.00000 0.00179 0.00179 3.09568 D26 -0.03716 0.00088 0.00000 0.00134 0.00134 -0.03582 D27 -0.06202 0.00120 0.00000 0.00223 0.00224 -0.05978 D28 -3.13674 -0.00121 0.00000 -0.00205 -0.00205 -3.13880 Item Value Threshold Converged? Maximum Force 0.030005 0.000450 NO RMS Force 0.005930 0.000300 NO Maximum Displacement 0.050955 0.001800 NO RMS Displacement 0.010607 0.001200 NO Predicted change in Energy=-2.549060D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.249997 -0.098122 -0.091732 2 6 0 0.076778 0.161787 1.306687 3 6 0 1.354429 0.324166 2.061291 4 6 0 2.610742 0.330309 1.424310 5 6 0 2.531674 -0.115557 4.120085 6 6 0 3.715580 -0.116974 3.379069 7 7 0 3.768484 0.134181 2.064191 8 6 0 1.333100 0.065621 3.440423 9 1 0 0.373926 0.022178 3.948370 10 1 0 0.303077 -1.123755 -0.227218 11 1 0 -0.716831 -0.101654 -0.463205 12 8 0 -1.013398 0.377240 1.805944 13 1 0 2.698910 0.685361 0.400345 14 1 0 4.674190 -0.269554 3.872622 15 1 0 2.553518 -0.275225 5.193909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.432876 0.000000 3 C 2.456340 1.492712 0.000000 4 C 2.838143 2.542285 1.408583 0.000000 5 C 4.790173 3.744149 2.412032 2.733542 0.000000 6 C 4.904802 4.196827 2.739740 2.289500 1.396689 7 N 4.133004 3.768723 2.421521 1.337266 2.412212 8 C 3.698114 2.477988 1.403320 2.401487 1.389729 9 H 4.043792 2.662007 2.147942 3.386617 2.168948 10 H 1.035904 2.014123 2.905011 3.188599 4.988201 11 H 1.035742 1.957481 3.293102 3.849941 5.617787 12 O 2.328800 1.218262 2.382148 3.644481 4.262117 13 H 2.617854 2.823325 2.167218 1.087355 3.808662 14 H 5.942977 5.282640 3.828085 3.257589 2.162250 15 H 5.768498 4.629872 3.407401 3.818354 1.085849 6 7 8 9 10 6 C 0.000000 7 N 1.339694 0.000000 8 C 2.390254 2.798180 0.000000 9 H 3.392656 3.884031 1.086238 0.000000 10 H 5.065974 4.340738 3.990884 4.330556 0.000000 11 H 5.865967 5.153776 4.412314 4.546106 1.463076 12 O 5.008214 4.795015 2.876575 2.576961 2.849533 13 H 3.248101 2.053333 3.389925 4.293466 3.067043 14 H 1.088948 2.062457 3.385560 4.310813 6.053510 15 H 2.160805 3.382143 2.163402 2.527931 5.930691 11 12 13 14 15 11 H 0.000000 12 O 2.338019 0.000000 13 H 3.610041 3.981442 0.000000 14 H 6.920310 6.085899 4.107348 0.000000 15 H 6.536685 4.962550 4.891025 2.498616 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8035948 1.2358299 0.9535300 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.4636709767 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 8.96D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.004011 -0.007347 0.000743 Rot= 1.000000 0.000135 -0.000151 -0.000416 Ang= 0.05 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.960546221 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.036100291 -0.032299447 -0.007927367 2 6 0.004362790 0.026018740 -0.001728053 3 6 0.001946691 -0.032024159 0.000263816 4 6 0.002359730 0.016812683 0.003321336 5 6 -0.000110720 -0.000248427 0.000048221 6 6 0.000455331 0.005179923 0.000603675 7 7 -0.000211522 -0.000404392 0.000296872 8 6 -0.001335402 0.005870529 0.000866306 9 1 0.000005169 -0.000680318 0.000003553 10 1 0.029577344 0.003621784 0.006164375 11 1 0.002212274 0.023883761 0.001462467 12 8 -0.000664679 -0.003760362 0.000310805 13 1 -0.002217413 -0.008872457 -0.003215872 14 1 -0.000183257 -0.002226186 -0.000326123 15 1 -0.000096047 -0.000871670 -0.000144011 ------------------------------------------------------------------- Cartesian Forces: Max 0.036100291 RMS 0.011662073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025109063 RMS 0.005156520 Search for a local minimum. Step number 22 out of a maximum of 75 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 22 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 1 1 1 0 ITU= -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01116815 RMS(Int)= 0.00014671 Iteration 2 RMS(Cart)= 0.00014272 RMS(Int)= 0.00001224 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001224 Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70774 0.00064 0.00000 0.00127 0.00127 2.70901 R2 1.95757 -0.00288 0.00000 -0.00573 -0.00573 1.95185 R3 1.95727 -0.00267 0.00000 -0.00532 -0.00532 1.95195 R4 2.82082 -0.00051 0.00000 -0.00101 -0.00101 2.81981 R5 2.30218 0.00006 0.00000 0.00012 0.00012 2.30230 R6 2.66184 -0.00033 0.00000 -0.00050 -0.00049 2.66134 R7 2.65189 -0.00026 0.00000 -0.00035 -0.00035 2.65154 R8 2.52707 -0.00007 0.00000 -0.00014 -0.00014 2.52693 R9 2.05480 -0.00005 0.00000 -0.00009 -0.00009 2.05471 R10 2.63936 0.00021 0.00000 0.00025 0.00025 2.63961 R11 2.62621 -0.00001 0.00000 -0.00003 -0.00003 2.62618 R12 2.05196 -0.00002 0.00000 -0.00003 -0.00003 2.05192 R13 2.53166 0.00002 0.00000 -0.00014 -0.00014 2.53152 R14 2.05781 0.00000 0.00000 0.00001 0.00001 2.05782 R15 2.05269 0.00002 0.00000 0.00005 0.00005 2.05274 A1 1.88960 0.00174 0.00000 0.00346 0.00345 1.89305 A2 1.81090 -0.00170 0.00000 -0.00339 -0.00341 1.80749 A3 1.56834 0.02511 0.00000 0.05000 0.04994 1.61828 A4 1.99284 0.00118 0.00000 0.00220 0.00219 1.99504 A5 2.14149 -0.00146 0.00000 -0.00340 -0.00340 2.13808 A6 2.14067 0.00087 0.00000 0.00191 0.00191 2.14258 A7 2.13562 -0.00058 0.00000 -0.00116 -0.00118 2.13444 A8 2.05303 0.00161 0.00000 0.00314 0.00313 2.05616 A9 2.04742 0.00067 0.00000 0.00068 0.00067 2.04809 A10 2.15933 -0.00018 0.00000 0.00000 -0.00001 2.15932 A11 2.09393 -0.00048 0.00000 -0.00117 -0.00119 2.09274 A12 2.01340 0.00156 0.00000 0.00296 0.00294 2.01635 A13 2.06204 -0.00002 0.00000 -0.00002 -0.00002 2.06201 A14 2.10305 0.00005 0.00000 0.00008 0.00008 2.10313 A15 2.11784 -0.00003 0.00000 -0.00007 -0.00007 2.11777 A16 2.15797 0.00023 0.00000 0.00035 0.00035 2.15832 A17 2.10119 -0.00006 0.00000 -0.00007 -0.00007 2.10111 A18 2.02233 -0.00004 0.00000 -0.00002 -0.00002 2.02231 A19 2.05211 -0.00019 0.00000 -0.00034 -0.00034 2.05177 A20 2.08466 -0.00041 0.00000 -0.00047 -0.00047 2.08419 A21 2.07185 0.00035 0.00000 0.00053 0.00053 2.07238 A22 2.12664 0.00006 0.00000 -0.00006 -0.00006 2.12658 D1 1.57261 -0.01900 0.00000 -0.03592 -0.03594 1.53668 D2 -1.70286 -0.01406 0.00000 -0.02991 -0.02995 -1.73281 D3 -3.06155 0.00818 0.00000 0.01821 0.01824 -3.04331 D4 -0.05384 0.01313 0.00000 0.02421 0.02423 -0.02961 D5 0.08727 0.00357 0.00000 0.00000 0.00000 0.08727 D6 -2.72039 -0.00239 0.00000 -0.00932 -0.00932 -2.72971 D7 -2.92051 -0.00117 0.00000 -0.00554 -0.00555 -2.92606 D8 0.55501 -0.00713 0.00000 -0.01486 -0.01487 0.54014 D9 -2.83502 -0.00417 0.00000 -0.00703 -0.00702 -2.84204 D10 0.51014 -0.00987 0.00000 -0.01828 -0.01827 0.49187 D11 -0.02635 0.00193 0.00000 0.00271 0.00271 -0.02364 D12 -2.96437 -0.00376 0.00000 -0.00854 -0.00854 -2.97291 D13 2.87013 0.00383 0.00000 0.00642 0.00644 2.87657 D14 -0.28123 0.00414 0.00000 0.00688 0.00689 -0.27434 D15 0.04539 -0.00156 0.00000 -0.00203 -0.00203 0.04337 D16 -3.10597 -0.00125 0.00000 -0.00158 -0.00158 -3.10755 D17 0.03235 -0.00172 0.00000 -0.00294 -0.00294 0.02941 D18 2.97891 0.00354 0.00000 0.00742 0.00744 2.98635 D19 0.07998 -0.00086 0.00000 -0.00200 -0.00200 0.07798 D20 -3.12689 0.00151 0.00000 0.00304 0.00304 -3.12385 D21 -3.08586 -0.00095 0.00000 -0.00229 -0.00229 -3.08815 D22 -0.00954 0.00142 0.00000 0.00276 0.00276 -0.00679 D23 -0.07038 0.00109 0.00000 0.00173 0.00173 -0.06864 D24 3.08130 0.00077 0.00000 0.00126 0.00127 3.08257 D25 3.09568 0.00118 0.00000 0.00202 0.00202 3.09770 D26 -0.03582 0.00086 0.00000 0.00155 0.00155 -0.03427 D27 -0.05978 0.00115 0.00000 0.00256 0.00256 -0.05722 D28 -3.13880 -0.00112 0.00000 -0.00227 -0.00227 -3.14107 Item Value Threshold Converged? Maximum Force 0.025109 0.000450 NO RMS Force 0.005155 0.000300 NO Maximum Displacement 0.052298 0.001800 NO RMS Displacement 0.011187 0.001200 NO Predicted change in Energy=-2.235427D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.244493 -0.096397 -0.092969 2 6 0 0.074792 0.158608 1.307471 3 6 0 1.352272 0.316455 2.062274 4 6 0 2.607544 0.323269 1.423825 5 6 0 2.532179 -0.111876 4.121356 6 6 0 3.715308 -0.113647 3.378852 7 7 0 3.766367 0.130841 2.062721 8 6 0 1.332486 0.064752 3.442504 9 1 0 0.374056 0.022419 3.952001 10 1 0 0.330752 -1.116275 -0.231656 11 1 0 -0.720428 -0.078287 -0.461126 12 8 0 -1.016446 0.367527 1.807335 13 1 0 2.690798 0.666269 0.395403 14 1 0 4.674510 -0.265587 3.871458 15 1 0 2.555491 -0.268070 5.195642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.433548 0.000000 3 C 2.458189 1.492179 0.000000 4 C 2.839154 2.540765 1.408322 0.000000 5 C 4.795235 3.745645 2.411528 2.733442 0.000000 6 C 4.909216 4.197392 2.739033 2.289141 1.396822 7 N 4.135485 3.768143 2.421220 1.337194 2.412491 8 C 3.702603 2.479712 1.403133 2.401598 1.389712 9 H 4.048789 2.664892 2.148123 3.386836 2.168919 10 H 1.032872 2.014883 2.891078 3.161754 4.980342 11 H 1.032928 1.953568 3.289294 3.845736 5.619584 12 O 2.327305 1.218323 2.382945 3.644495 4.263479 13 H 2.608558 2.816572 2.166213 1.087305 3.809645 14 H 5.947299 5.283122 3.827425 3.257301 2.162328 15 H 5.774044 4.631824 3.406963 3.818245 1.085832 6 7 8 9 10 6 C 0.000000 7 N 1.339620 0.000000 8 C 2.390339 2.798562 0.000000 9 H 3.392784 3.884445 1.086263 0.000000 10 H 5.049382 4.315428 3.987198 4.336068 0.000000 11 H 5.867064 5.152172 4.412850 4.547937 1.495010 12 O 5.009061 4.795471 2.878008 2.579184 2.859037 13 H 3.249439 2.055111 3.389935 4.293160 3.023324 14 H 1.088951 2.062380 3.385595 4.310840 6.035516 15 H 2.160960 3.382387 2.163331 2.527783 5.926591 11 12 13 14 15 11 H 0.000000 12 O 2.330728 0.000000 13 H 3.595062 3.978248 0.000000 14 H 6.921830 6.086741 4.109310 0.000000 15 H 6.539624 4.964206 4.892196 2.498742 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8061994 1.2356660 0.9527095 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.4777412222 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 8.89D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.004896 -0.007608 0.001931 Rot= 1.000000 0.000127 -0.000242 -0.000435 Ang= 0.06 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.963691079 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.032547550 -0.027206676 -0.004513942 2 6 0.004417229 0.024429774 -0.002803488 3 6 0.002075011 -0.031106179 0.000258049 4 6 0.001950434 0.016002867 0.003168877 5 6 -0.000098739 -0.000206891 -0.000048546 6 6 0.000434008 0.004848043 0.000587445 7 7 -0.000102224 -0.000290232 0.000208690 8 6 -0.001398101 0.005715603 0.000916552 9 1 0.000006690 -0.000681338 -0.000035087 10 1 0.025584404 0.003806040 0.004478441 11 1 0.002359023 0.018997582 0.000630801 12 8 -0.000494242 -0.002985093 0.000521249 13 1 -0.001935471 -0.008450754 -0.002952163 14 1 -0.000174010 -0.002034901 -0.000285730 15 1 -0.000076463 -0.000837846 -0.000131147 ------------------------------------------------------------------- Cartesian Forces: Max 0.032547550 RMS 0.010435438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020439743 RMS 0.004454449 Search for a local minimum. Step number 23 out of a maximum of 75 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 23 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 1 1 1 ITU= 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01215092 RMS(Int)= 0.00017736 Iteration 2 RMS(Cart)= 0.00016960 RMS(Int)= 0.00002582 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002582 Iteration 1 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70901 -0.00035 0.00000 -0.00085 -0.00085 2.70817 R2 1.95185 -0.00222 0.00000 -0.00544 -0.00544 1.94641 R3 1.95195 -0.00209 0.00000 -0.00512 -0.00512 1.94683 R4 2.81981 -0.00036 0.00000 -0.00089 -0.00089 2.81892 R5 2.30230 0.00015 0.00000 0.00036 0.00036 2.30265 R6 2.66134 -0.00036 0.00000 -0.00070 -0.00069 2.66065 R7 2.65154 -0.00024 0.00000 -0.00040 -0.00040 2.65114 R8 2.52693 -0.00004 0.00000 -0.00009 -0.00008 2.52685 R9 2.05471 -0.00002 0.00000 -0.00005 -0.00005 2.05466 R10 2.63961 0.00019 0.00000 0.00028 0.00027 2.63988 R11 2.62618 -0.00001 0.00000 -0.00003 -0.00003 2.62614 R12 2.05192 -0.00001 0.00000 -0.00003 -0.00003 2.05190 R13 2.53152 0.00003 0.00000 -0.00014 -0.00014 2.53138 R14 2.05782 0.00000 0.00000 0.00000 0.00000 2.05782 R15 2.05274 0.00000 0.00000 0.00001 0.00001 2.05275 A1 1.89305 0.00267 0.00000 0.00652 0.00648 1.89953 A2 1.80749 0.00042 0.00000 0.00103 0.00098 1.80847 A3 1.61828 0.02044 0.00000 0.05000 0.04986 1.66815 A4 1.99504 0.00116 0.00000 0.00265 0.00265 1.99768 A5 2.13808 -0.00101 0.00000 -0.00303 -0.00304 2.13504 A6 2.14258 0.00038 0.00000 0.00114 0.00113 2.14371 A7 2.13444 -0.00034 0.00000 -0.00083 -0.00086 2.13359 A8 2.05616 0.00131 0.00000 0.00314 0.00312 2.05928 A9 2.04809 0.00063 0.00000 0.00080 0.00079 2.04888 A10 2.15932 -0.00011 0.00000 0.00013 0.00012 2.15944 A11 2.09274 -0.00038 0.00000 -0.00117 -0.00120 2.09154 A12 2.01635 0.00129 0.00000 0.00299 0.00297 2.01932 A13 2.06201 0.00004 0.00000 0.00012 0.00012 2.06213 A14 2.10313 0.00000 0.00000 -0.00001 -0.00001 2.10312 A15 2.11777 -0.00005 0.00000 -0.00012 -0.00012 2.11765 A16 2.15832 0.00020 0.00000 0.00037 0.00037 2.15868 A17 2.10111 -0.00007 0.00000 -0.00010 -0.00010 2.10101 A18 2.02231 -0.00002 0.00000 0.00001 0.00000 2.02231 A19 2.05177 -0.00023 0.00000 -0.00053 -0.00052 2.05125 A20 2.08419 -0.00044 0.00000 -0.00067 -0.00067 2.08352 A21 2.07238 0.00033 0.00000 0.00061 0.00060 2.07298 A22 2.12658 0.00011 0.00000 0.00007 0.00007 2.12665 D1 1.53668 -0.01710 0.00000 -0.03955 -0.03961 1.49707 D2 -1.73281 -0.01255 0.00000 -0.03298 -0.03305 -1.76586 D3 -3.04331 0.00616 0.00000 0.01735 0.01742 -3.02589 D4 -0.02961 0.01071 0.00000 0.02392 0.02397 -0.00563 D5 0.08727 0.00344 0.00000 0.00000 0.00000 0.08727 D6 -2.72971 -0.00236 0.00000 -0.01118 -0.01118 -2.74090 D7 -2.92606 -0.00101 0.00000 -0.00624 -0.00625 -2.93231 D8 0.54014 -0.00680 0.00000 -0.01743 -0.01743 0.52271 D9 -2.84204 -0.00408 0.00000 -0.00846 -0.00845 -2.85049 D10 0.49187 -0.00941 0.00000 -0.02138 -0.02136 0.47051 D11 -0.02364 0.00181 0.00000 0.00308 0.00308 -0.02055 D12 -2.97291 -0.00351 0.00000 -0.00983 -0.00983 -2.98274 D13 2.87657 0.00382 0.00000 0.00792 0.00793 2.88450 D14 -0.27434 0.00409 0.00000 0.00839 0.00840 -0.26594 D15 0.04337 -0.00149 0.00000 -0.00237 -0.00236 0.04100 D16 -3.10755 -0.00122 0.00000 -0.00189 -0.00189 -3.10944 D17 0.02941 -0.00160 0.00000 -0.00335 -0.00335 0.02606 D18 2.98635 0.00335 0.00000 0.00865 0.00867 2.99502 D19 0.07798 -0.00084 0.00000 -0.00239 -0.00240 0.07558 D20 -3.12385 0.00136 0.00000 0.00338 0.00338 -3.12047 D21 -3.08815 -0.00088 0.00000 -0.00263 -0.00263 -3.09078 D22 -0.00679 0.00132 0.00000 0.00314 0.00314 -0.00365 D23 -0.06864 0.00106 0.00000 0.00208 0.00208 -0.06656 D24 3.08257 0.00078 0.00000 0.00159 0.00159 3.08416 D25 3.09770 0.00110 0.00000 0.00232 0.00232 3.10002 D26 -0.03427 0.00082 0.00000 0.00183 0.00183 -0.03244 D27 -0.05722 0.00109 0.00000 0.00298 0.00298 -0.05423 D28 -3.14107 -0.00102 0.00000 -0.00255 -0.00255 3.13957 Item Value Threshold Converged? Maximum Force 0.020440 0.000450 NO RMS Force 0.004444 0.000300 NO Maximum Displacement 0.054898 0.001800 NO RMS Displacement 0.012181 0.001200 NO Predicted change in Energy=-1.950256D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.237388 -0.093615 -0.093051 2 6 0 0.072513 0.155171 1.308625 3 6 0 1.350162 0.307454 2.063354 4 6 0 2.604295 0.315141 1.423488 5 6 0 2.532790 -0.107660 4.122800 6 6 0 3.715192 -0.109674 3.378865 7 7 0 3.764370 0.127130 2.061333 8 6 0 1.331859 0.063637 3.444806 9 1 0 0.374202 0.022585 3.955867 10 1 0 0.359802 -1.105845 -0.238975 11 1 0 -0.724103 -0.054958 -0.461001 12 8 0 -1.019285 0.357041 1.810616 13 1 0 2.682347 0.644136 0.390123 14 1 0 4.674973 -0.260698 3.870628 15 1 0 2.557672 -0.259845 5.197611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.433099 0.000000 3 C 2.459513 1.491708 0.000000 4 C 2.840637 2.539430 1.407956 0.000000 5 C 4.800256 3.747215 2.410859 2.733159 0.000000 6 C 4.914222 4.198231 2.738235 2.288681 1.396967 7 N 4.138804 3.767912 2.420934 1.337149 2.412791 8 C 3.706619 2.481451 1.402922 2.401682 1.389695 9 H 4.052894 2.667674 2.148314 3.387012 2.168948 10 H 1.029995 2.016870 2.877316 3.133805 4.974267 11 H 1.030217 1.952006 3.287292 3.842721 5.623287 12 O 2.325137 1.218511 2.383404 3.644442 4.263728 13 H 2.599146 2.809620 2.165127 1.087277 3.810570 14 H 5.952380 5.283885 3.826670 3.256960 2.162397 15 H 5.779485 4.633838 3.406387 3.817956 1.085817 6 7 8 9 10 6 C 0.000000 7 N 1.339547 0.000000 8 C 2.390535 2.799131 0.000000 9 H 3.393028 3.885026 1.086267 0.000000 10 H 5.033862 4.289840 3.985326 4.343991 0.000000 11 H 5.869830 5.151865 4.415470 4.552033 1.525946 12 O 5.009241 4.795735 2.878288 2.579878 2.871018 13 H 3.250781 2.056942 3.389968 4.292830 2.975300 14 H 1.088953 2.062318 3.385694 4.310934 6.018622 15 H 2.161073 3.382618 2.163234 2.527694 5.924763 11 12 13 14 15 11 H 0.000000 12 O 2.327470 0.000000 13 H 3.580091 3.975211 0.000000 14 H 6.924981 6.086857 4.111350 0.000000 15 H 6.544609 4.964565 4.893328 2.498769 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8094643 1.2355793 0.9518560 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.5046927923 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 8.81D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.006009 -0.007911 0.003372 Rot= 1.000000 0.000113 -0.000353 -0.000456 Ang= 0.07 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.966549266 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.028570807 -0.022197075 -0.001762536 2 6 0.004098777 0.022661124 -0.003568507 3 6 0.002200229 -0.030036649 0.000218858 4 6 0.001553388 0.015058955 0.002948664 5 6 -0.000086470 -0.000163783 -0.000123053 6 6 0.000406577 0.004467781 0.000556609 7 7 -0.000015329 -0.000168175 0.000136922 8 6 -0.001411694 0.005538370 0.000947859 9 1 0.000004306 -0.000682626 -0.000073393 10 1 0.021752704 0.003874361 0.003018701 11 1 0.002231528 0.014361425 0.000045925 12 8 -0.000304256 -0.002148937 0.000667871 13 1 -0.001640964 -0.007950531 -0.002654739 14 1 -0.000161149 -0.001815300 -0.000242361 15 1 -0.000056839 -0.000798942 -0.000116821 ------------------------------------------------------------------- Cartesian Forces: Max 0.030036649 RMS 0.009244080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016040454 RMS 0.003818049 Search for a local minimum. Step number 24 out of a maximum of 75 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 24 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 1 1 ITU= 1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01375170 RMS(Int)= 0.00023444 Iteration 2 RMS(Cart)= 0.00021725 RMS(Int)= 0.00004925 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004925 Iteration 1 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70817 -0.00112 0.00000 -0.00348 -0.00348 2.70469 R2 1.94641 -0.00165 0.00000 -0.00514 -0.00514 1.94127 R3 1.94683 -0.00156 0.00000 -0.00486 -0.00486 1.94197 R4 2.81892 -0.00020 0.00000 -0.00063 -0.00063 2.81829 R5 2.30265 0.00019 0.00000 0.00060 0.00060 2.30325 R6 2.66065 -0.00037 0.00000 -0.00094 -0.00093 2.65972 R7 2.65114 -0.00022 0.00000 -0.00045 -0.00045 2.65069 R8 2.52685 -0.00001 0.00000 -0.00003 -0.00002 2.52682 R9 2.05466 0.00000 0.00000 0.00000 0.00000 2.05466 R10 2.63988 0.00017 0.00000 0.00030 0.00029 2.64018 R11 2.62614 -0.00001 0.00000 -0.00003 -0.00003 2.62611 R12 2.05190 -0.00001 0.00000 -0.00002 -0.00002 2.05188 R13 2.53138 0.00003 0.00000 -0.00014 -0.00015 2.53123 R14 2.05782 0.00000 0.00000 0.00000 0.00000 2.05782 R15 2.05275 -0.00001 0.00000 -0.00004 -0.00004 2.05271 A1 1.89953 0.00333 0.00000 0.01038 0.01029 1.90983 A2 1.80847 0.00190 0.00000 0.00591 0.00581 1.81428 A3 1.66815 0.01604 0.00000 0.05000 0.04973 1.71788 A4 1.99768 0.00101 0.00000 0.00295 0.00294 2.00063 A5 2.13504 -0.00055 0.00000 -0.00235 -0.00236 2.13268 A6 2.14371 0.00000 0.00000 0.00021 0.00020 2.14392 A7 2.13359 -0.00011 0.00000 -0.00034 -0.00038 2.13321 A8 2.05928 0.00102 0.00000 0.00311 0.00308 2.06236 A9 2.04888 0.00058 0.00000 0.00094 0.00093 2.04981 A10 2.15944 -0.00006 0.00000 0.00028 0.00027 2.15971 A11 2.09154 -0.00027 0.00000 -0.00113 -0.00117 2.09037 A12 2.01932 0.00103 0.00000 0.00300 0.00296 2.02228 A13 2.06213 0.00009 0.00000 0.00029 0.00029 2.06242 A14 2.10312 -0.00003 0.00000 -0.00013 -0.00013 2.10300 A15 2.11765 -0.00005 0.00000 -0.00017 -0.00017 2.11749 A16 2.15868 0.00017 0.00000 0.00039 0.00038 2.15906 A17 2.10101 -0.00007 0.00000 -0.00014 -0.00015 2.10086 A18 2.02231 -0.00001 0.00000 0.00004 0.00004 2.02235 A19 2.05125 -0.00025 0.00000 -0.00073 -0.00072 2.05053 A20 2.08352 -0.00044 0.00000 -0.00092 -0.00091 2.08261 A21 2.07298 0.00029 0.00000 0.00068 0.00067 2.07366 A22 2.12665 0.00015 0.00000 0.00024 0.00024 2.12688 D1 1.49707 -0.01525 0.00000 -0.04477 -0.04488 1.45218 D2 -1.76586 -0.01114 0.00000 -0.03750 -0.03762 -1.80349 D3 -3.02589 0.00421 0.00000 0.01588 0.01601 -3.00988 D4 -0.00563 0.00832 0.00000 0.02315 0.02327 0.01764 D5 0.08727 0.00329 0.00000 0.00000 0.00000 0.08727 D6 -2.74090 -0.00232 0.00000 -0.01384 -0.01384 -2.75474 D7 -2.93231 -0.00081 0.00000 -0.00711 -0.00711 -2.93942 D8 0.52271 -0.00642 0.00000 -0.02095 -0.02096 0.50175 D9 -2.85049 -0.00398 0.00000 -0.01056 -0.01054 -2.86103 D10 0.47051 -0.00887 0.00000 -0.02567 -0.02565 0.44486 D11 -0.02055 0.00168 0.00000 0.00357 0.00357 -0.01698 D12 -2.98274 -0.00322 0.00000 -0.01154 -0.01154 -2.99428 D13 2.88450 0.00380 0.00000 0.01008 0.01009 2.89459 D14 -0.26594 0.00403 0.00000 0.01057 0.01058 -0.25536 D15 0.04100 -0.00141 0.00000 -0.00283 -0.00282 0.03818 D16 -3.10944 -0.00118 0.00000 -0.00233 -0.00233 -3.11177 D17 0.02606 -0.00147 0.00000 -0.00388 -0.00388 0.02218 D18 2.99502 0.00313 0.00000 0.01029 0.01031 3.00533 D19 0.07558 -0.00081 0.00000 -0.00294 -0.00295 0.07263 D20 -3.12047 0.00119 0.00000 0.00378 0.00378 -3.11669 D21 -3.09078 -0.00081 0.00000 -0.00310 -0.00310 -3.09389 D22 -0.00365 0.00120 0.00000 0.00362 0.00362 -0.00003 D23 -0.06656 0.00103 0.00000 0.00257 0.00257 -0.06400 D24 3.08416 0.00079 0.00000 0.00205 0.00206 3.08622 D25 3.10002 0.00102 0.00000 0.00273 0.00272 3.10274 D26 -0.03244 0.00078 0.00000 0.00221 0.00221 -0.03023 D27 -0.05423 0.00101 0.00000 0.00355 0.00356 -0.05068 D28 3.13957 -0.00091 0.00000 -0.00289 -0.00289 3.13668 Item Value Threshold Converged? Maximum Force 0.016040 0.000450 NO RMS Force 0.003800 0.000300 NO Maximum Displacement 0.059227 0.001800 NO RMS Displacement 0.013797 0.001200 NO Predicted change in Energy=-1.685702D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.228418 -0.089322 -0.091693 2 6 0 0.069720 0.151385 1.310226 3 6 0 1.348080 0.296597 2.064489 4 6 0 2.600963 0.305422 1.423275 5 6 0 2.533508 -0.102727 4.124441 6 6 0 3.715245 -0.104828 3.379161 7 7 0 3.762492 0.122859 2.060030 8 6 0 1.331194 0.062140 3.447338 9 1 0 0.374332 0.022618 3.959962 10 1 0 0.391144 -1.091187 -0.250049 11 1 0 -0.728134 -0.031607 -0.462814 12 8 0 -1.021962 0.345520 1.816275 13 1 0 2.673495 0.617735 0.384346 14 1 0 4.675595 -0.254477 3.870235 15 1 0 2.560087 -0.250128 5.199869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.431258 0.000000 3 C 2.460020 1.491376 0.000000 4 C 2.842520 2.538444 1.407462 0.000000 5 C 4.805144 3.748951 2.410001 2.732661 0.000000 6 C 4.919861 4.199522 2.737330 2.288104 1.397122 7 N 4.143019 3.768233 2.420659 1.337137 2.413107 8 C 3.709959 2.483250 1.402685 2.401735 1.389679 9 H 4.055826 2.670294 2.148503 3.387129 2.169056 10 H 1.027274 2.020336 2.863347 3.103841 4.970206 11 H 1.027645 1.952877 3.287194 3.841069 5.629057 12 O 2.322257 1.218829 2.383506 3.644398 4.262619 13 H 2.589391 2.802567 2.163963 1.087278 3.811427 14 H 5.958316 5.285116 3.825801 3.256562 2.162449 15 H 5.784736 4.635997 3.405654 3.817456 1.085808 6 7 8 9 10 6 C 0.000000 7 N 1.339470 0.000000 8 C 2.390862 2.799913 0.000000 9 H 3.393415 3.885796 1.086246 0.000000 10 H 5.019334 4.263374 3.985540 4.354886 0.000000 11 H 5.874500 5.153089 4.420284 4.558434 1.555880 12 O 5.008647 4.795830 2.877153 2.578622 2.886293 13 H 3.252115 2.058818 3.390041 4.292475 2.920959 14 H 1.088954 2.062275 3.385868 4.311112 6.002778 15 H 2.161130 3.382822 2.163113 2.527704 5.925648 11 12 13 14 15 11 H 0.000000 12 O 2.328692 0.000000 13 H 3.565166 3.972521 0.000000 14 H 6.930027 6.086123 4.113462 0.000000 15 H 6.551804 4.963323 4.894416 2.498663 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8135177 1.2356151 0.9509561 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.5485645453 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 8.72D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.007431 -0.008328 0.005130 Rot= 1.000000 0.000094 -0.000491 -0.000481 Ang= 0.08 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.969198490 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.024351405 -0.017354021 0.000208857 2 6 0.003514059 0.020649745 -0.003920950 3 6 0.002292306 -0.028746642 0.000170009 4 6 0.001161362 0.013930912 0.002650042 5 6 -0.000076457 -0.000119343 -0.000167152 6 6 0.000371855 0.004021973 0.000509260 7 7 0.000046346 -0.000036816 0.000079679 8 6 -0.001361275 0.005330081 0.000945826 9 1 -0.000002770 -0.000683855 -0.000108782 10 1 0.018127178 0.003880076 0.001814995 11 1 0.001907295 0.010017754 -0.000279312 12 8 -0.000117811 -0.001238745 0.000710961 13 1 -0.001329629 -0.007339842 -0.002315668 14 1 -0.000143195 -0.001558362 -0.000195933 15 1 -0.000037859 -0.000752915 -0.000101832 ------------------------------------------------------------------- Cartesian Forces: Max 0.028746642 RMS 0.008093664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013466914 RMS 0.003246196 Search for a local minimum. Step number 25 out of a maximum of 75 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 5 8 25 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 1 ITU= 1 1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01633874 RMS(Int)= 0.00034239 Iteration 2 RMS(Cart)= 0.00030686 RMS(Int)= 0.00008950 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00008950 Iteration 1 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70469 -0.00161 0.00000 -0.00671 -0.00671 2.69797 R2 1.94127 -0.00119 0.00000 -0.00498 -0.00498 1.93629 R3 1.94197 -0.00111 0.00000 -0.00464 -0.00464 1.93733 R4 2.81829 -0.00002 0.00000 -0.00009 -0.00009 2.81820 R5 2.30325 0.00020 0.00000 0.00085 0.00085 2.30410 R6 2.65972 -0.00037 0.00000 -0.00126 -0.00125 2.65847 R7 2.65069 -0.00019 0.00000 -0.00052 -0.00052 2.65017 R8 2.52682 0.00001 0.00000 0.00004 0.00005 2.52687 R9 2.05466 0.00002 0.00000 0.00007 0.00007 2.05473 R10 2.64018 0.00014 0.00000 0.00032 0.00031 2.64049 R11 2.62611 0.00000 0.00000 -0.00002 -0.00002 2.62609 R12 2.05188 0.00000 0.00000 0.00000 0.00000 2.05188 R13 2.53123 0.00003 0.00000 -0.00015 -0.00016 2.53107 R14 2.05782 0.00000 0.00000 0.00000 0.00000 2.05782 R15 2.05271 -0.00002 0.00000 -0.00010 -0.00010 2.05261 A1 1.90983 0.00367 0.00000 0.01533 0.01515 1.92498 A2 1.81428 0.00272 0.00000 0.01137 0.01116 1.82544 A3 1.71788 0.01197 0.00000 0.05000 0.04951 1.76738 A4 2.00063 0.00081 0.00000 0.00314 0.00313 2.00376 A5 2.13268 -0.00016 0.00000 -0.00141 -0.00142 2.13126 A6 2.14392 -0.00027 0.00000 -0.00087 -0.00088 2.14303 A7 2.13321 0.00010 0.00000 0.00043 0.00036 2.13357 A8 2.06236 0.00075 0.00000 0.00303 0.00298 2.06533 A9 2.04981 0.00052 0.00000 0.00111 0.00109 2.05090 A10 2.15971 -0.00003 0.00000 0.00045 0.00044 2.16015 A11 2.09037 -0.00016 0.00000 -0.00102 -0.00108 2.08929 A12 2.02228 0.00076 0.00000 0.00294 0.00288 2.02516 A13 2.06242 0.00011 0.00000 0.00049 0.00049 2.06291 A14 2.10300 -0.00006 0.00000 -0.00028 -0.00028 2.10272 A15 2.11749 -0.00005 0.00000 -0.00021 -0.00021 2.11728 A16 2.15906 0.00013 0.00000 0.00040 0.00039 2.15945 A17 2.10086 -0.00007 0.00000 -0.00019 -0.00020 2.10067 A18 2.02235 0.00000 0.00000 0.00010 0.00009 2.02244 A19 2.05053 -0.00024 0.00000 -0.00096 -0.00095 2.04958 A20 2.08261 -0.00042 0.00000 -0.00120 -0.00118 2.08143 A21 2.07366 0.00024 0.00000 0.00073 0.00072 2.07438 A22 2.12688 0.00018 0.00000 0.00048 0.00047 2.12735 D1 1.45218 -0.01347 0.00000 -0.05272 -0.05293 1.39925 D2 -1.80349 -0.00983 0.00000 -0.04456 -0.04478 -1.84827 D3 -3.00988 0.00233 0.00000 0.01323 0.01345 -2.99643 D4 0.01764 0.00596 0.00000 0.02139 0.02160 0.03924 D5 0.08727 0.00310 0.00000 0.00000 0.00000 0.08727 D6 -2.75474 -0.00227 0.00000 -0.01784 -0.01785 -2.77260 D7 -2.93942 -0.00057 0.00000 -0.00818 -0.00818 -2.94760 D8 0.50175 -0.00595 0.00000 -0.02602 -0.02603 0.47572 D9 -2.86103 -0.00386 0.00000 -0.01379 -0.01378 -2.87481 D10 0.44486 -0.00825 0.00000 -0.03192 -0.03190 0.41296 D11 -0.01698 0.00152 0.00000 0.00424 0.00424 -0.01274 D12 -2.99428 -0.00287 0.00000 -0.01388 -0.01388 -3.00816 D13 2.89459 0.00373 0.00000 0.01336 0.01337 2.90797 D14 -0.25536 0.00393 0.00000 0.01387 0.01388 -0.24148 D15 0.03818 -0.00131 0.00000 -0.00349 -0.00348 0.03469 D16 -3.11177 -0.00112 0.00000 -0.00297 -0.00297 -3.11475 D17 0.02218 -0.00131 0.00000 -0.00460 -0.00460 0.01758 D18 3.00533 0.00284 0.00000 0.01254 0.01257 3.01790 D19 0.07263 -0.00078 0.00000 -0.00376 -0.00377 0.06886 D20 -3.11669 0.00100 0.00000 0.00425 0.00424 -3.11245 D21 -3.09389 -0.00072 0.00000 -0.00376 -0.00376 -3.09765 D22 -0.00003 0.00105 0.00000 0.00425 0.00425 0.00423 D23 -0.06400 0.00098 0.00000 0.00330 0.00330 -0.06070 D24 3.08622 0.00078 0.00000 0.00277 0.00277 3.08899 D25 3.10274 0.00093 0.00000 0.00329 0.00329 3.10603 D26 -0.03023 0.00073 0.00000 0.00276 0.00276 -0.02747 D27 -0.05068 0.00092 0.00000 0.00435 0.00436 -0.04632 D28 3.13668 -0.00078 0.00000 -0.00332 -0.00332 3.13336 Item Value Threshold Converged? Maximum Force 0.012625 0.000450 NO RMS Force 0.003221 0.000300 NO Maximum Displacement 0.066092 0.001800 NO RMS Displacement 0.016411 0.001200 NO Predicted change in Energy=-1.480915D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.217023 -0.082790 -0.088615 2 6 0 0.066106 0.147076 1.312359 3 6 0 1.346046 0.282902 2.065595 4 6 0 2.597548 0.293239 1.423161 5 6 0 2.534343 -0.096783 4.126342 6 6 0 3.715517 -0.098721 3.379865 7 7 0 3.760770 0.117716 2.058858 8 6 0 1.330483 0.060007 3.450093 9 1 0 0.374416 0.022393 3.964228 10 1 0 0.426118 -1.070010 -0.266265 11 1 0 -0.733110 -0.008219 -0.466371 12 8 0 -1.024533 0.332538 1.824953 13 1 0 2.664260 0.585040 0.377860 14 1 0 4.676427 -0.246180 3.870503 15 1 0 2.562762 -0.238208 5.202525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.427705 0.000000 3 C 2.459480 1.491328 0.000000 4 C 2.844954 2.538078 1.406800 0.000000 5 C 4.809992 3.751021 2.408919 2.731904 0.000000 6 C 4.926465 4.201570 2.736300 2.287395 1.397285 7 N 4.148492 3.769439 2.420377 1.337163 2.413426 8 C 3.712497 2.485183 1.402412 2.401729 1.389667 9 H 4.057262 2.672641 2.148660 3.387137 2.169278 10 H 1.024639 2.025577 2.848545 3.070459 4.968579 11 H 1.025189 1.956207 3.289147 3.841157 5.637118 12 O 2.318556 1.219280 2.383278 3.644510 4.259848 13 H 2.579256 2.795622 2.162735 1.087314 3.812201 14 H 5.965533 5.287136 3.824795 3.256101 2.162475 15 H 5.789888 4.638440 3.404745 3.816705 1.085808 6 7 8 9 10 6 C 0.000000 7 N 1.339385 0.000000 8 C 2.391342 2.800922 0.000000 9 H 3.393981 3.886762 1.086192 0.000000 10 H 5.005778 4.235186 3.988249 4.369565 0.000000 11 H 5.881496 5.156316 4.427387 4.567030 1.584693 12 O 5.007176 4.795830 2.874274 2.574829 2.905981 13 H 3.253413 2.060699 3.390167 4.292084 2.857161 14 H 1.088952 2.062257 3.386124 4.311405 5.988044 15 H 2.161109 3.382979 2.162976 2.527875 5.929993 11 12 13 14 15 11 H 0.000000 12 O 2.334783 0.000000 13 H 3.550606 3.970520 0.000000 14 H 6.937448 6.084417 4.115615 0.000000 15 H 6.561406 4.960084 4.895450 2.498385 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8186536 1.2357687 0.9499491 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.6122288134 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 8.60D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.009283 -0.008964 0.007311 Rot= 1.000000 0.000066 -0.000665 -0.000512 Ang= 0.10 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.971733525 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.020065872 -0.012730851 0.001302881 2 6 0.002809933 0.018301090 -0.003745218 3 6 0.002290470 -0.027121043 0.000130250 4 6 0.000768621 0.012540300 0.002253528 5 6 -0.000068859 -0.000073375 -0.000173771 6 6 0.000326144 0.003484659 0.000442033 7 7 0.000081356 0.000104563 0.000036052 8 6 -0.001234877 0.005072756 0.000896153 9 1 -0.000014103 -0.000683982 -0.000137174 10 1 0.014768868 0.003831537 0.000900327 11 1 0.001432710 0.006027095 -0.000362181 12 8 0.000042107 -0.000236646 0.000616390 13 1 -0.000996866 -0.006568783 -0.001925412 14 1 -0.000118298 -0.001250899 -0.000146869 15 1 -0.000021333 -0.000696420 -0.000086989 ------------------------------------------------------------------- Cartesian Forces: Max 0.027121043 RMS 0.006977040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011746384 RMS 0.002734394 Search for a local minimum. Step number 26 out of a maximum of 75 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 ITU= 1 1 1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02063093 RMS(Int)= 0.00055660 Iteration 2 RMS(Cart)= 0.00049055 RMS(Int)= 0.00015980 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00015980 Iteration 1 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69797 -0.00175 0.00000 -0.01052 -0.01052 2.68745 R2 1.93629 -0.00083 0.00000 -0.00500 -0.00500 1.93128 R3 1.93733 -0.00076 0.00000 -0.00453 -0.00453 1.93279 R4 2.81820 0.00014 0.00000 0.00082 0.00082 2.81902 R5 2.30410 0.00019 0.00000 0.00112 0.00112 2.30522 R6 2.65847 -0.00034 0.00000 -0.00172 -0.00170 2.65676 R7 2.65017 -0.00017 0.00000 -0.00065 -0.00064 2.64953 R8 2.52687 0.00002 0.00000 0.00012 0.00012 2.52700 R9 2.05473 0.00003 0.00000 0.00016 0.00016 2.05489 R10 2.64049 0.00012 0.00000 0.00034 0.00032 2.64081 R11 2.62609 0.00000 0.00000 0.00000 -0.00001 2.62608 R12 2.05188 0.00000 0.00000 0.00002 0.00002 2.05190 R13 2.53107 0.00003 0.00000 -0.00017 -0.00018 2.53089 R14 2.05782 0.00000 0.00000 -0.00001 -0.00001 2.05781 R15 2.05261 -0.00003 0.00000 -0.00017 -0.00017 2.05243 A1 1.92498 0.00362 0.00000 0.02171 0.02136 1.94635 A2 1.82544 0.00293 0.00000 0.01757 0.01717 1.84260 A3 1.76738 0.00833 0.00000 0.05000 0.04912 1.81651 A4 2.00376 0.00062 0.00000 0.00341 0.00339 2.00715 A5 2.13126 0.00009 0.00000 -0.00039 -0.00040 2.13086 A6 2.14303 -0.00041 0.00000 -0.00211 -0.00212 2.14091 A7 2.13357 0.00027 0.00000 0.00163 0.00151 2.13508 A8 2.06533 0.00050 0.00000 0.00288 0.00277 2.06811 A9 2.05090 0.00045 0.00000 0.00133 0.00129 2.05219 A10 2.16015 -0.00001 0.00000 0.00064 0.00063 2.16077 A11 2.08929 -0.00004 0.00000 -0.00070 -0.00080 2.08849 A12 2.02516 0.00050 0.00000 0.00268 0.00259 2.02775 A13 2.06291 0.00011 0.00000 0.00071 0.00070 2.06362 A14 2.10272 -0.00007 0.00000 -0.00047 -0.00046 2.10226 A15 2.11728 -0.00004 0.00000 -0.00024 -0.00023 2.11704 A16 2.15945 0.00010 0.00000 0.00039 0.00037 2.15982 A17 2.10067 -0.00006 0.00000 -0.00025 -0.00026 2.10041 A18 2.02244 0.00001 0.00000 0.00017 0.00016 2.02260 A19 2.04958 -0.00021 0.00000 -0.00121 -0.00119 2.04840 A20 2.08143 -0.00037 0.00000 -0.00151 -0.00149 2.07994 A21 2.07438 0.00018 0.00000 0.00071 0.00070 2.07507 A22 2.12735 0.00019 0.00000 0.00081 0.00079 2.12815 D1 1.39925 -0.01175 0.00000 -0.06578 -0.06615 1.33310 D2 -1.84827 -0.00863 0.00000 -0.05652 -0.05689 -1.90516 D3 -2.99643 0.00055 0.00000 0.00799 0.00836 -2.98807 D4 0.03924 0.00366 0.00000 0.01725 0.01762 0.05686 D5 0.08727 0.00289 0.00000 0.00000 0.00000 0.08727 D6 -2.77260 -0.00219 0.00000 -0.02432 -0.02434 -2.79694 D7 -2.94760 -0.00028 0.00000 -0.00945 -0.00944 -2.95704 D8 0.47572 -0.00536 0.00000 -0.03377 -0.03378 0.44194 D9 -2.87481 -0.00372 0.00000 -0.01919 -0.01918 -2.89399 D10 0.41296 -0.00748 0.00000 -0.04152 -0.04151 0.37145 D11 -0.01274 0.00133 0.00000 0.00517 0.00518 -0.00756 D12 -3.00816 -0.00243 0.00000 -0.01716 -0.01715 -3.02531 D13 2.90797 0.00362 0.00000 0.01871 0.01872 2.92668 D14 -0.24148 0.00377 0.00000 0.01923 0.01924 -0.22224 D15 0.03469 -0.00119 0.00000 -0.00449 -0.00448 0.03021 D16 -3.11475 -0.00104 0.00000 -0.00396 -0.00396 -3.11871 D17 0.01758 -0.00113 0.00000 -0.00559 -0.00560 0.01198 D18 3.01790 0.00247 0.00000 0.01573 0.01577 3.03367 D19 0.06886 -0.00073 0.00000 -0.00506 -0.00506 0.06380 D20 -3.11245 0.00077 0.00000 0.00472 0.00472 -3.10773 D21 -3.09765 -0.00062 0.00000 -0.00472 -0.00472 -3.10237 D22 0.00423 0.00088 0.00000 0.00506 0.00506 0.00929 D23 -0.06070 0.00092 0.00000 0.00447 0.00447 -0.05623 D24 3.08899 0.00077 0.00000 0.00392 0.00393 3.09292 D25 3.10603 0.00082 0.00000 0.00413 0.00412 3.11015 D26 -0.02747 0.00066 0.00000 0.00359 0.00359 -0.02388 D27 -0.04632 0.00081 0.00000 0.00554 0.00554 -0.04078 D28 3.13336 -0.00062 0.00000 -0.00383 -0.00384 3.12953 Item Value Threshold Converged? Maximum Force 0.010962 0.000450 NO RMS Force 0.002703 0.000300 NO Maximum Displacement 0.080394 0.001800 NO RMS Displacement 0.020765 0.001200 NO Predicted change in Energy=-1.243675D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.202105 -0.072699 -0.083604 2 6 0 0.061270 0.141944 1.315169 3 6 0 1.344149 0.264552 2.066526 4 6 0 2.594115 0.276959 1.423111 5 6 0 2.535313 -0.089336 4.128635 6 6 0 3.716108 -0.090678 3.381237 7 7 0 3.759304 0.111124 2.057944 8 6 0 1.329745 0.056735 3.453037 9 1 0 0.374411 0.021628 3.968515 10 1 0 0.466910 -1.037984 -0.289928 11 1 0 -0.740357 0.014994 -0.471130 12 8 0 -1.027041 0.317447 1.837530 13 1 0 2.654854 0.542497 0.370380 14 1 0 4.677582 -0.234373 3.871877 15 1 0 2.565706 -0.222811 5.205791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.422136 0.000000 3 C 2.457857 1.491761 0.000000 4 C 2.848537 2.538737 1.405899 0.000000 5 C 4.815298 3.753662 2.407572 2.730841 0.000000 6 C 4.934943 4.204829 2.735112 2.286544 1.397456 7 N 4.156162 3.772019 2.420039 1.337229 2.413732 8 C 3.714317 2.487321 1.402072 2.401610 1.389664 9 H 4.056877 2.674468 2.148712 3.386940 2.169666 10 H 1.021991 2.033005 2.831789 3.031267 4.970103 11 H 1.022790 1.962035 3.293500 3.843888 5.647897 12 O 2.313821 1.219870 2.382809 3.645018 4.254997 13 H 2.569153 2.789220 2.161507 1.087401 3.812871 14 H 5.975104 5.290436 3.823610 3.255572 2.162470 15 H 5.795415 4.641356 3.403631 3.815658 1.085819 6 7 8 9 10 6 C 0.000000 7 N 1.339288 0.000000 8 C 2.391990 2.802142 0.000000 9 H 3.394767 3.887903 1.086100 0.000000 10 H 4.993208 4.203904 3.994081 4.389268 0.000000 11 H 5.891686 5.162597 4.436907 4.577466 1.612169 12 O 5.004703 4.795858 2.869193 2.567620 2.931751 13 H 3.254601 2.062466 3.390376 4.291654 2.778673 14 H 1.088949 2.062269 3.386471 4.311862 5.974627 15 H 2.160991 3.383065 2.162844 2.528314 5.939056 11 12 13 14 15 11 H 0.000000 12 O 2.345970 0.000000 13 H 3.537492 3.969827 0.000000 14 H 6.948234 6.081595 4.117698 0.000000 15 H 6.573738 4.954280 4.896411 2.497896 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8254332 1.2359475 0.9486902 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.6951267592 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 8.45D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.011753 -0.009958 0.010077 Rot= 0.999999 0.000027 -0.000891 -0.000542 Ang= 0.12 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.974279685 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.015902983 -0.008395231 0.001498864 2 6 0.002161737 0.015468271 -0.002986367 3 6 0.002100474 -0.024949854 0.000106420 4 6 0.000377698 0.010761185 0.001731954 5 6 -0.000057968 -0.000025037 -0.000142404 6 6 0.000260226 0.002815399 0.000352230 7 7 0.000092395 0.000253765 0.000006250 8 6 -0.001026074 0.004729078 0.000788714 9 1 -0.000026366 -0.000679659 -0.000152715 10 1 0.011752780 0.003717924 0.000312778 11 1 0.000847474 0.002486071 -0.000247269 12 8 0.000155163 0.000873254 0.000373018 13 1 -0.000640018 -0.005557060 -0.001472482 14 1 -0.000083933 -0.000874189 -0.000096150 15 1 -0.000010606 -0.000623916 -0.000072842 ------------------------------------------------------------------- Cartesian Forces: Max 0.024949854 RMS 0.005872086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010076714 RMS 0.002275083 Search for a local minimum. Step number 27 out of a maximum of 75 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 27 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 ITU= -1 1 1 1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02810317 RMS(Int)= 0.00101298 Iteration 2 RMS(Cart)= 0.00090685 RMS(Int)= 0.00028210 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00028210 Iteration 1 RMS(Cart)= 0.00000320 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000220 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68745 -0.00154 0.00000 -0.01462 -0.01462 2.67282 R2 1.93128 -0.00053 0.00000 -0.00504 -0.00504 1.92624 R3 1.93279 -0.00047 0.00000 -0.00451 -0.00451 1.92828 R4 2.81902 0.00021 0.00000 0.00204 0.00204 2.82106 R5 2.30522 0.00015 0.00000 0.00140 0.00140 2.30662 R6 2.65676 -0.00029 0.00000 -0.00234 -0.00230 2.65447 R7 2.64953 -0.00015 0.00000 -0.00092 -0.00090 2.64864 R8 2.52700 0.00002 0.00000 0.00017 0.00018 2.52718 R9 2.05489 0.00003 0.00000 0.00032 0.00032 2.05521 R10 2.64081 0.00009 0.00000 0.00037 0.00033 2.64114 R11 2.62608 0.00001 0.00000 0.00004 0.00003 2.62611 R12 2.05190 0.00000 0.00000 0.00004 0.00004 2.05194 R13 2.53089 0.00003 0.00000 -0.00018 -0.00020 2.53069 R14 2.05781 0.00000 0.00000 -0.00002 -0.00002 2.05779 R15 2.05243 -0.00003 0.00000 -0.00026 -0.00026 2.05217 A1 1.94635 0.00310 0.00000 0.02950 0.02879 1.97514 A2 1.84260 0.00259 0.00000 0.02462 0.02383 1.86643 A3 1.81651 0.00525 0.00000 0.05000 0.04848 1.86498 A4 2.00715 0.00047 0.00000 0.00407 0.00405 2.01120 A5 2.13086 0.00015 0.00000 0.00018 0.00017 2.13103 A6 2.14091 -0.00039 0.00000 -0.00332 -0.00334 2.13757 A7 2.13508 0.00037 0.00000 0.00355 0.00331 2.13839 A8 2.06811 0.00029 0.00000 0.00258 0.00234 2.07045 A9 2.05219 0.00036 0.00000 0.00166 0.00157 2.05377 A10 2.16077 -0.00002 0.00000 0.00078 0.00076 2.16154 A11 2.08849 0.00008 0.00000 0.00015 0.00000 2.08849 A12 2.02775 0.00024 0.00000 0.00187 0.00172 2.02947 A13 2.06362 0.00009 0.00000 0.00092 0.00091 2.06453 A14 2.10226 -0.00007 0.00000 -0.00068 -0.00067 2.10158 A15 2.11704 -0.00002 0.00000 -0.00022 -0.00021 2.11683 A16 2.15982 0.00007 0.00000 0.00035 0.00032 2.16013 A17 2.10041 -0.00005 0.00000 -0.00029 -0.00030 2.10011 A18 2.02260 0.00001 0.00000 0.00022 0.00021 2.02281 A19 2.04840 -0.00016 0.00000 -0.00143 -0.00139 2.04701 A20 2.07994 -0.00029 0.00000 -0.00185 -0.00179 2.07815 A21 2.07507 0.00011 0.00000 0.00057 0.00054 2.07562 A22 2.12815 0.00018 0.00000 0.00128 0.00125 2.12940 D1 1.33310 -0.01008 0.00000 -0.08911 -0.08974 1.24336 D2 -1.90516 -0.00755 0.00000 -0.07874 -0.07936 -1.98452 D3 -2.98807 -0.00109 0.00000 -0.00355 -0.00293 -2.99100 D4 0.05686 0.00143 0.00000 0.00682 0.00744 0.06430 D5 0.08727 0.00264 0.00000 0.00000 0.00000 0.08727 D6 -2.79694 -0.00204 0.00000 -0.03559 -0.03564 -2.83257 D7 -2.95704 0.00006 0.00000 -0.01066 -0.01064 -2.96768 D8 0.44194 -0.00461 0.00000 -0.04625 -0.04627 0.39566 D9 -2.89399 -0.00352 0.00000 -0.02898 -0.02898 -2.92297 D10 0.37145 -0.00651 0.00000 -0.05707 -0.05706 0.31439 D11 -0.00756 0.00111 0.00000 0.00643 0.00644 -0.00112 D12 -3.02531 -0.00188 0.00000 -0.02165 -0.02165 -3.04695 D13 2.92668 0.00341 0.00000 0.02810 0.02809 2.95477 D14 -0.22224 0.00352 0.00000 0.02862 0.02861 -0.19363 D15 0.03021 -0.00105 0.00000 -0.00607 -0.00607 0.02414 D16 -3.11871 -0.00093 0.00000 -0.00555 -0.00555 -3.12426 D17 0.01198 -0.00090 0.00000 -0.00690 -0.00691 0.00507 D18 3.03367 0.00198 0.00000 0.02018 0.02020 3.05387 D19 0.06380 -0.00065 0.00000 -0.00724 -0.00725 0.05655 D20 -3.10773 0.00050 0.00000 0.00486 0.00486 -3.10287 D21 -3.10237 -0.00050 0.00000 -0.00616 -0.00617 -3.10854 D22 0.00929 0.00065 0.00000 0.00594 0.00594 0.01523 D23 -0.05623 0.00085 0.00000 0.00649 0.00648 -0.04976 D24 3.09292 0.00073 0.00000 0.00595 0.00594 3.09886 D25 3.11015 0.00069 0.00000 0.00540 0.00539 3.11555 D26 -0.02388 0.00057 0.00000 0.00486 0.00486 -0.01902 D27 -0.04078 0.00067 0.00000 0.00732 0.00732 -0.03346 D28 3.12953 -0.00043 0.00000 -0.00428 -0.00429 3.12524 Item Value Threshold Converged? Maximum Force 0.009359 0.000450 NO RMS Force 0.002240 0.000300 NO Maximum Displacement 0.111257 0.001800 NO RMS Displacement 0.028402 0.001200 NO Predicted change in Energy=-1.010753D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.181663 -0.056396 -0.076599 2 6 0 0.054730 0.135492 1.318959 3 6 0 1.342556 0.237953 2.067004 4 6 0 2.590810 0.253258 1.422982 5 6 0 2.536411 -0.079571 4.131532 6 6 0 3.717144 -0.079530 3.383707 7 7 0 3.758244 0.101888 2.057508 8 6 0 1.329013 0.051245 3.456045 9 1 0 0.374223 0.019672 3.972465 10 1 0 0.517573 -0.986271 -0.324619 11 1 0 -0.752809 0.036827 -0.475716 12 8 0 -1.029470 0.299471 1.855165 13 1 0 2.646003 0.483623 0.361526 14 1 0 4.679248 -0.216108 3.875120 15 1 0 2.568838 -0.201552 5.210010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.414397 0.000000 3 C 2.455473 1.492838 0.000000 4 C 2.854578 2.540943 1.404683 0.000000 5 C 4.822214 3.757068 2.405907 2.729465 0.000000 6 C 4.947108 4.209833 2.733710 2.285568 1.397631 7 N 4.167901 3.776586 2.419535 1.337325 2.413997 8 C 3.715854 2.489584 1.401598 2.401309 1.389678 9 H 4.054354 2.675179 2.148511 3.386397 2.170302 10 H 1.019322 2.043019 2.810548 2.981417 4.975449 11 H 1.020404 1.970460 3.300974 3.851192 5.662089 12 O 2.307640 1.220613 2.382261 3.646278 4.247473 13 H 2.560575 2.784344 2.160552 1.087568 3.813417 14 H 5.989146 5.295635 3.822168 3.254975 2.162439 15 H 5.802406 4.644848 3.402267 3.814305 1.085839 6 7 8 9 10 6 C 0.000000 7 N 1.339181 0.000000 8 C 2.392802 2.803504 0.000000 9 H 3.395821 3.889141 1.085961 0.000000 10 H 4.981076 4.166601 4.003535 4.415586 0.000000 11 H 5.906705 5.174075 4.448925 4.588770 1.638119 12 O 5.001042 4.796060 2.861271 2.555699 2.966132 13 H 3.255467 2.063772 3.390791 4.291284 2.676116 14 H 1.088938 2.062301 3.386913 4.312577 5.962424 15 H 2.160758 3.383051 2.162746 2.529189 5.954460 11 12 13 14 15 11 H 0.000000 12 O 2.361891 0.000000 13 H 3.528814 3.971647 0.000000 14 H 6.964266 6.077459 4.119351 0.000000 15 H 6.589207 4.945081 4.897267 2.497194 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8348809 1.2359420 0.9469176 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.7923697726 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 8.25D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.015167 -0.011413 0.013619 Rot= 0.999999 -0.000031 -0.001191 -0.000529 Ang= -0.15 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.977021951 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.012077372 -0.004603188 0.000992906 2 6 0.001704175 0.011968167 -0.001849964 3 6 0.001634471 -0.021823064 0.000091580 4 6 0.000016683 0.008400948 0.001084896 5 6 -0.000028669 0.000025247 -0.000087712 6 6 0.000162487 0.001955974 0.000240056 7 7 0.000084217 0.000397604 -0.000011471 8 6 -0.000736198 0.004219805 0.000620368 9 1 -0.000033024 -0.000659608 -0.000146907 10 1 0.009124070 0.003601003 0.000079049 11 1 0.000251674 -0.000431232 -0.000007137 12 8 0.000214874 0.002063140 0.000044276 13 1 -0.000268758 -0.004180442 -0.000948281 14 1 -0.000038396 -0.000407611 -0.000044504 15 1 -0.000010234 -0.000526741 -0.000057154 ------------------------------------------------------------------- Cartesian Forces: Max 0.021823064 RMS 0.004740443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008418872 RMS 0.001859555 Search for a local minimum. Step number 28 out of a maximum of 75 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 28 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= -1 -1 1 1 1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.04149722 RMS(Int)= 0.00206038 Iteration 2 RMS(Cart)= 0.00193667 RMS(Int)= 0.00047075 Iteration 3 RMS(Cart)= 0.00000412 RMS(Int)= 0.00047074 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00047074 Iteration 1 RMS(Cart)= 0.00000679 RMS(Int)= 0.00000420 Iteration 2 RMS(Cart)= 0.00000369 RMS(Int)= 0.00000470 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000530 Iteration 4 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000570 Iteration 5 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67282 -0.00110 0.00000 -0.01890 -0.01890 2.65392 R2 1.92624 -0.00030 0.00000 -0.00512 -0.00512 1.92111 R3 1.92828 -0.00027 0.00000 -0.00458 -0.00458 1.92370 R4 2.82106 0.00018 0.00000 0.00313 0.00313 2.82419 R5 2.30662 0.00011 0.00000 0.00182 0.00182 2.30845 R6 2.65447 -0.00020 0.00000 -0.00282 -0.00274 2.65172 R7 2.64864 -0.00012 0.00000 -0.00138 -0.00132 2.64732 R8 2.52718 0.00001 0.00000 0.00013 0.00015 2.52733 R9 2.05521 0.00003 0.00000 0.00046 0.00046 2.05566 R10 2.64114 0.00005 0.00000 0.00028 0.00020 2.64134 R11 2.62611 0.00001 0.00000 0.00016 0.00014 2.62625 R12 2.05194 0.00000 0.00000 0.00003 0.00003 2.05197 R13 2.53069 0.00003 0.00000 -0.00016 -0.00022 2.53046 R14 2.05779 0.00000 0.00000 -0.00005 -0.00005 2.05775 R15 2.05217 -0.00002 0.00000 -0.00038 -0.00038 2.05179 A1 1.97514 0.00212 0.00000 0.03634 0.03501 2.01015 A2 1.86643 0.00185 0.00000 0.03182 0.03035 1.89678 A3 1.86498 0.00291 0.00000 0.05000 0.04754 1.91252 A4 2.01120 0.00036 0.00000 0.00558 0.00556 2.01676 A5 2.13103 0.00006 0.00000 -0.00075 -0.00077 2.13026 A6 2.13757 -0.00027 0.00000 -0.00402 -0.00404 2.13354 A7 2.13839 0.00038 0.00000 0.00663 0.00608 2.14447 A8 2.07045 0.00012 0.00000 0.00180 0.00122 2.07167 A9 2.05377 0.00026 0.00000 0.00204 0.00182 2.05558 A10 2.16154 -0.00004 0.00000 0.00067 0.00070 2.16224 A11 2.08849 0.00019 0.00000 0.00252 0.00227 2.09077 A12 2.02947 0.00000 0.00000 -0.00057 -0.00083 2.02864 A13 2.06453 0.00006 0.00000 0.00105 0.00104 2.06556 A14 2.10158 -0.00004 0.00000 -0.00079 -0.00078 2.10080 A15 2.11683 -0.00001 0.00000 -0.00021 -0.00020 2.11663 A16 2.16013 0.00004 0.00000 0.00025 0.00018 2.16031 A17 2.10011 -0.00002 0.00000 -0.00019 -0.00019 2.09992 A18 2.02281 0.00000 0.00000 0.00014 0.00014 2.02295 A19 2.04701 -0.00009 0.00000 -0.00143 -0.00136 2.04565 A20 2.07815 -0.00020 0.00000 -0.00207 -0.00194 2.07621 A21 2.07562 0.00005 0.00000 0.00017 0.00010 2.07572 A22 2.12940 0.00015 0.00000 0.00190 0.00184 2.13124 D1 1.24336 -0.00842 0.00000 -0.13370 -0.13463 1.10873 D2 -1.98452 -0.00656 0.00000 -0.12359 -0.12453 -2.10905 D3 -2.99100 -0.00247 0.00000 -0.03154 -0.03060 -3.02160 D4 0.06430 -0.00061 0.00000 -0.02143 -0.02051 0.04380 D5 0.08727 0.00234 0.00000 0.00000 0.00000 0.08727 D6 -2.83257 -0.00174 0.00000 -0.05584 -0.05592 -2.88849 D7 -2.96768 0.00045 0.00000 -0.01033 -0.01030 -2.97798 D8 0.39566 -0.00363 0.00000 -0.06617 -0.06622 0.32945 D9 -2.92297 -0.00320 0.00000 -0.04763 -0.04768 -2.97065 D10 0.31439 -0.00520 0.00000 -0.08148 -0.08154 0.23285 D11 -0.00112 0.00083 0.00000 0.00767 0.00767 0.00655 D12 -3.04695 -0.00118 0.00000 -0.02618 -0.02618 -3.07314 D13 2.95477 0.00304 0.00000 0.04518 0.04509 2.99987 D14 -0.19363 0.00312 0.00000 0.04567 0.04559 -0.14803 D15 0.02414 -0.00086 0.00000 -0.00854 -0.00852 0.01562 D16 -3.12426 -0.00078 0.00000 -0.00804 -0.00802 -3.13228 D17 0.00507 -0.00063 0.00000 -0.00803 -0.00804 -0.00296 D18 3.05387 0.00133 0.00000 0.02492 0.02487 3.07874 D19 0.05655 -0.00054 0.00000 -0.01097 -0.01097 0.04558 D20 -3.10287 0.00016 0.00000 0.00305 0.00305 -3.09982 D21 -3.10854 -0.00034 0.00000 -0.00807 -0.00809 -3.11663 D22 0.01523 0.00037 0.00000 0.00594 0.00593 0.02116 D23 -0.04976 0.00073 0.00000 0.01010 0.01008 -0.03968 D24 3.09886 0.00065 0.00000 0.00960 0.00957 3.10843 D25 3.11555 0.00052 0.00000 0.00719 0.00717 3.12272 D26 -0.01902 0.00044 0.00000 0.00668 0.00666 -0.01236 D27 -0.03346 0.00048 0.00000 0.00972 0.00972 -0.02374 D28 3.12524 -0.00020 0.00000 -0.00373 -0.00373 3.12150 Item Value Threshold Converged? Maximum Force 0.007781 0.000450 NO RMS Force 0.001823 0.000300 NO Maximum Displacement 0.171087 0.001800 NO RMS Displacement 0.042241 0.001200 NO Predicted change in Energy=-8.005529D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.152543 -0.028614 -0.067468 2 6 0 0.045923 0.127000 1.324201 3 6 0 1.341347 0.196113 2.066238 4 6 0 2.587875 0.215180 1.422137 5 6 0 2.537390 -0.066441 4.134990 6 6 0 3.718539 -0.063711 3.387630 7 7 0 3.757653 0.087302 2.057685 8 6 0 1.328193 0.041225 3.458486 9 1 0 0.373543 0.015106 3.975052 10 1 0 0.585936 -0.895736 -0.373677 11 1 0 -0.776155 0.051634 -0.476567 12 8 0 -1.031795 0.278931 1.878905 13 1 0 2.640041 0.397594 0.351000 14 1 0 4.681539 -0.185397 3.881141 15 1 0 2.571607 -0.170186 5.215337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.404395 0.000000 3 C 2.452847 1.494496 0.000000 4 C 2.865170 2.545366 1.403232 0.000000 5 C 4.832141 3.761033 2.403995 2.727899 0.000000 6 C 4.965407 4.216897 2.732147 2.284588 1.397737 7 N 4.186470 3.783717 2.418770 1.337406 2.414100 8 C 3.717443 2.491335 1.400899 2.400787 1.389751 9 H 4.048793 2.673362 2.147785 3.385361 2.171282 10 H 1.016610 2.054360 2.777762 2.909784 4.982367 11 H 1.017979 1.980974 3.312182 3.866332 5.679788 12 O 2.299044 1.221578 2.381964 3.648932 4.236541 13 H 2.558206 2.783845 2.160843 1.087810 3.813718 14 H 6.010649 5.303251 3.820512 3.254319 2.162398 15 H 5.812052 4.648477 3.400668 3.812760 1.085856 6 7 8 9 10 6 C 0.000000 7 N 1.339062 0.000000 8 C 2.393698 2.804754 0.000000 9 H 3.397099 3.890207 1.085762 0.000000 10 H 4.965168 4.115540 4.014264 4.448167 0.000000 11 H 5.928541 5.194143 4.462403 4.597832 1.662345 12 O 4.995931 4.796612 2.849758 2.537402 3.011813 13 H 3.255315 2.063519 3.391816 4.291511 2.533221 14 H 1.088912 2.062262 3.387466 4.313682 5.948279 15 H 2.160395 3.382865 2.162706 2.530637 5.975483 11 12 13 14 15 11 H 0.000000 12 O 2.380181 0.000000 13 H 3.531990 3.978812 0.000000 14 H 6.988006 6.071798 4.119404 0.000000 15 H 6.607155 4.931327 4.897840 2.496423 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8488876 1.2354843 0.9443471 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.9086581355 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.99D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.020116 -0.013018 0.017821 Rot= 0.999999 -0.000090 -0.001592 -0.000269 Ang= -0.19 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.980230349 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.008723302 -0.002063366 0.000400262 2 6 0.001326209 0.007926133 -0.000947147 3 6 0.000968613 -0.017002760 0.000101430 4 6 -0.000237986 0.005306040 0.000498502 5 6 0.000005039 0.000062827 -0.000037222 6 6 0.000057723 0.000873676 0.000125785 7 7 0.000060666 0.000480919 -0.000043492 8 6 -0.000368448 0.003375527 0.000386540 9 1 -0.000028993 -0.000584028 -0.000110975 10 1 0.006768515 0.003496936 0.000049268 11 1 -0.000150868 -0.002334941 0.000153821 12 8 0.000289172 0.003054116 -0.000138407 13 1 0.000044872 -0.002326395 -0.000408866 14 1 0.000009710 0.000129849 0.000006954 15 1 -0.000020924 -0.000394534 -0.000036454 ------------------------------------------------------------------- Cartesian Forces: Max 0.017002760 RMS 0.003515936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006693672 RMS 0.001460581 Search for a local minimum. Step number 29 out of a maximum of 75 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 29 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 -1 -1 1 1 1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.06244109 RMS(Int)= 0.00524316 Iteration 2 RMS(Cart)= 0.00584125 RMS(Int)= 0.00071814 Iteration 3 RMS(Cart)= 0.00007922 RMS(Int)= 0.00071407 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00071407 Iteration 1 RMS(Cart)= 0.00001432 RMS(Int)= 0.00000899 Iteration 2 RMS(Cart)= 0.00000779 RMS(Int)= 0.00001004 Iteration 3 RMS(Cart)= 0.00000423 RMS(Int)= 0.00001134 Iteration 4 RMS(Cart)= 0.00000230 RMS(Int)= 0.00001219 Iteration 5 RMS(Cart)= 0.00000125 RMS(Int)= 0.00001269 Iteration 6 RMS(Cart)= 0.00000068 RMS(Int)= 0.00001297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65392 -0.00066 0.00000 -0.02366 -0.02366 2.63026 R2 1.92111 -0.00011 0.00000 -0.00408 -0.00408 1.91704 R3 1.92370 -0.00011 0.00000 -0.00384 -0.00384 1.91986 R4 2.82419 0.00020 0.00000 0.00715 0.00715 2.83133 R5 2.30845 0.00006 0.00000 0.00224 0.00224 2.31069 R6 2.65172 -0.00011 0.00000 -0.00311 -0.00294 2.64879 R7 2.64732 -0.00008 0.00000 -0.00199 -0.00184 2.64548 R8 2.52733 -0.00001 0.00000 -0.00018 -0.00016 2.52717 R9 2.05566 0.00001 0.00000 0.00054 0.00054 2.05620 R10 2.64134 0.00002 0.00000 -0.00026 -0.00043 2.64091 R11 2.62625 0.00001 0.00000 0.00034 0.00032 2.62657 R12 2.05197 0.00000 0.00000 0.00001 0.00001 2.05198 R13 2.53046 0.00003 0.00000 0.00018 0.00003 2.53049 R14 2.05775 0.00000 0.00000 -0.00009 -0.00009 2.05766 R15 2.05179 -0.00001 0.00000 -0.00050 -0.00050 2.05130 A1 2.01015 0.00102 0.00000 0.03663 0.03441 2.04456 A2 1.89678 0.00109 0.00000 0.03911 0.03673 1.93351 A3 1.91252 0.00140 0.00000 0.05000 0.04652 1.95905 A4 2.01676 0.00030 0.00000 0.00980 0.00980 2.02656 A5 2.13026 0.00002 0.00000 -0.00211 -0.00212 2.12814 A6 2.13354 -0.00023 0.00000 -0.00741 -0.00741 2.12613 A7 2.14447 0.00035 0.00000 0.01266 0.01138 2.15585 A8 2.07167 -0.00004 0.00000 -0.00156 -0.00289 2.06878 A9 2.05558 0.00012 0.00000 0.00097 0.00039 2.05597 A10 2.16224 -0.00002 0.00000 0.00106 0.00130 2.16354 A11 2.09077 0.00024 0.00000 0.00746 0.00718 2.09794 A12 2.02864 -0.00018 0.00000 -0.00710 -0.00739 2.02125 A13 2.06556 0.00003 0.00000 0.00104 0.00101 2.06658 A14 2.10080 -0.00001 0.00000 -0.00036 -0.00036 2.10044 A15 2.11663 -0.00002 0.00000 -0.00054 -0.00054 2.11609 A16 2.16031 0.00000 0.00000 -0.00063 -0.00077 2.15954 A17 2.09992 0.00001 0.00000 0.00065 0.00070 2.10063 A18 2.02295 -0.00001 0.00000 0.00000 0.00006 2.02300 A19 2.04565 -0.00003 0.00000 -0.00085 -0.00078 2.04487 A20 2.07621 -0.00008 0.00000 -0.00102 -0.00071 2.07550 A21 2.07572 0.00000 0.00000 -0.00101 -0.00116 2.07456 A22 2.13124 0.00008 0.00000 0.00202 0.00187 2.13311 D1 1.10873 -0.00669 0.00000 -0.21973 -0.22089 0.88784 D2 -2.10905 -0.00548 0.00000 -0.21586 -0.21707 -2.32612 D3 -3.02160 -0.00327 0.00000 -0.09709 -0.09588 -3.11749 D4 0.04380 -0.00206 0.00000 -0.09323 -0.09206 -0.04826 D5 0.08727 0.00202 0.00000 0.00000 0.00000 0.08727 D6 -2.88849 -0.00112 0.00000 -0.08674 -0.08690 -2.97540 D7 -2.97798 0.00079 0.00000 -0.00413 -0.00407 -2.98205 D8 0.32945 -0.00235 0.00000 -0.09087 -0.09097 0.23847 D9 -2.97065 -0.00259 0.00000 -0.07933 -0.07960 -3.05025 D10 0.23285 -0.00341 0.00000 -0.10755 -0.10780 0.12504 D11 0.00655 0.00052 0.00000 0.00642 0.00641 0.01296 D12 -3.07314 -0.00031 0.00000 -0.02181 -0.02180 -3.09494 D13 2.99987 0.00237 0.00000 0.07196 0.07156 3.07142 D14 -0.14803 0.00243 0.00000 0.07270 0.07236 -0.07568 D15 0.01562 -0.00064 0.00000 -0.01148 -0.01142 0.00421 D16 -3.13228 -0.00057 0.00000 -0.01075 -0.01062 3.14029 D17 -0.00296 -0.00030 0.00000 -0.00581 -0.00583 -0.00880 D18 3.07874 0.00051 0.00000 0.02196 0.02171 3.10045 D19 0.04558 -0.00037 0.00000 -0.01625 -0.01621 0.02936 D20 -3.09982 -0.00020 0.00000 -0.00683 -0.00680 -3.10662 D21 -3.11663 -0.00013 0.00000 -0.00894 -0.00897 -3.12560 D22 0.02116 0.00004 0.00000 0.00048 0.00045 0.02160 D23 -0.03968 0.00057 0.00000 0.01603 0.01596 -0.02372 D24 3.10843 0.00051 0.00000 0.01528 0.01514 3.12357 D25 3.12272 0.00033 0.00000 0.00865 0.00864 3.13137 D26 -0.01236 0.00027 0.00000 0.00790 0.00783 -0.00452 D27 -0.02374 0.00023 0.00000 0.01083 0.01083 -0.01291 D28 3.12150 0.00006 0.00000 0.00179 0.00179 3.12330 Item Value Threshold Converged? Maximum Force 0.006143 0.000450 NO RMS Force 0.001424 0.000300 NO Maximum Displacement 0.315162 0.001800 NO RMS Displacement 0.066075 0.001200 NO Predicted change in Energy=-2.332147D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.107994 0.016494 -0.055962 2 6 0 0.033486 0.115777 1.330366 3 6 0 1.341036 0.129301 2.061780 4 6 0 2.586890 0.150521 1.419834 5 6 0 2.537429 -0.049955 4.137823 6 6 0 3.720100 -0.043822 3.393318 7 7 0 3.758238 0.061547 2.058939 8 6 0 1.327540 0.023444 3.457634 9 1 0 0.372143 0.006685 3.972654 10 1 0 0.681271 -0.728959 -0.436446 11 1 0 -0.819867 0.037269 -0.469231 12 8 0 -1.032062 0.262514 1.911943 13 1 0 2.644448 0.275329 0.340455 14 1 0 4.684317 -0.132800 3.891307 15 1 0 2.571214 -0.123345 5.220677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.391874 0.000000 3 C 2.453151 1.498278 0.000000 4 C 2.888055 2.555207 1.401677 0.000000 5 C 4.847103 3.765503 2.402799 2.725821 0.000000 6 C 4.994845 4.227572 2.731833 2.283982 1.397510 7 N 4.218899 3.795726 2.418153 1.337321 2.413414 8 C 3.719234 2.491661 1.399927 2.398904 1.389919 9 H 4.037279 2.666135 2.145979 3.382704 2.172315 10 H 1.014453 2.062723 2.722689 2.801900 4.983002 11 H 1.015947 1.993219 3.329262 3.897099 5.701227 12 O 2.287554 1.222766 2.381552 3.653974 4.218228 13 H 2.580259 2.796874 2.164063 1.088094 3.812776 14 H 6.045325 5.315115 3.820131 3.253868 2.162582 15 H 5.824940 4.650996 3.399382 3.810729 1.085864 6 7 8 9 10 6 C 0.000000 7 N 1.339077 0.000000 8 C 2.394369 2.804655 0.000000 9 H 3.398087 3.889853 1.085500 0.000000 10 H 4.936698 4.039749 4.018412 4.480725 0.000000 11 H 5.961305 5.229844 4.475692 4.599149 1.685703 12 O 4.987119 4.796766 2.830908 2.506745 3.071394 13 H 3.252515 2.058984 3.393302 4.292832 2.337998 14 H 1.088865 2.062273 3.388279 4.315196 5.925305 15 H 2.159977 3.382277 2.162543 2.531873 5.995139 11 12 13 14 15 11 H 0.000000 12 O 2.401198 0.000000 13 H 3.565633 3.998307 0.000000 14 H 7.024191 6.062273 4.115360 0.000000 15 H 6.625729 4.907159 4.897026 2.496501 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8685837 1.2337590 0.9407500 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0121792872 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.73D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.027816 -0.013839 0.023125 Rot= 0.999997 0.000155 -0.002218 0.000975 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.983993550 A.U. after 13 cycles NFock= 13 Conv=0.92D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.005387074 -0.002556075 0.000397729 2 6 0.001266830 0.004825407 -0.000135022 3 6 -0.000005804 -0.009821547 -0.000239590 4 6 -0.000095456 0.002213989 0.000106102 5 6 0.000001610 0.000009175 0.000004342 6 6 -0.000003247 -0.000114542 -0.000104371 7 7 0.000073151 0.000305380 0.000069056 8 6 -0.000156327 0.001853756 0.000205781 9 1 -0.000011505 -0.000328246 -0.000046345 10 1 0.003760851 0.003479413 0.000007370 11 1 0.000281068 -0.002291292 0.000090005 12 8 0.000143998 0.002639621 -0.000202906 13 1 0.000145576 -0.000459579 -0.000161356 14 1 0.000012156 0.000473733 0.000022999 15 1 -0.000025826 -0.000229193 -0.000013793 ------------------------------------------------------------------- Cartesian Forces: Max 0.009821547 RMS 0.002134150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004689949 RMS 0.000958804 Search for a local minimum. Step number 30 out of a maximum of 75 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 5 7 8 30 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 -1 -1 1 1 1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.06053534 RMS(Int)= 0.01426168 Iteration 2 RMS(Cart)= 0.01545842 RMS(Int)= 0.00108636 Iteration 3 RMS(Cart)= 0.00053103 RMS(Int)= 0.00092119 Iteration 4 RMS(Cart)= 0.00000077 RMS(Int)= 0.00092119 Iteration 1 RMS(Cart)= 0.00000423 RMS(Int)= 0.00000265 Iteration 2 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000297 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000335 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63026 -0.00047 0.00000 -0.03168 -0.03168 2.59858 R2 1.91704 -0.00044 0.00000 -0.02941 -0.02941 1.88763 R3 1.91986 -0.00034 0.00000 -0.02281 -0.02281 1.89705 R4 2.83133 -0.00019 0.00000 -0.01258 -0.01258 2.81876 R5 2.31069 0.00010 0.00000 0.00644 0.00644 2.31713 R6 2.64879 0.00013 0.00000 0.00967 0.00977 2.65856 R7 2.64548 0.00000 0.00000 0.00074 0.00083 2.64631 R8 2.52717 0.00002 0.00000 0.00130 0.00130 2.52848 R9 2.05620 0.00012 0.00000 0.00776 0.00776 2.06396 R10 2.64091 0.00005 0.00000 0.00284 0.00274 2.64365 R11 2.62657 -0.00001 0.00000 -0.00048 -0.00048 2.62608 R12 2.05198 0.00000 0.00000 0.00004 0.00004 2.05202 R13 2.53049 -0.00006 0.00000 -0.00465 -0.00474 2.52574 R14 2.05766 -0.00002 0.00000 -0.00115 -0.00115 2.05651 R15 2.05130 -0.00001 0.00000 -0.00050 -0.00050 2.05080 A1 2.04456 0.00061 0.00000 0.04102 0.03760 2.08216 A2 1.93351 0.00074 0.00000 0.05000 0.04646 1.97997 A3 1.95905 0.00047 0.00000 0.03132 0.02674 1.98578 A4 2.02656 -0.00007 0.00000 -0.00575 -0.00575 2.02082 A5 2.12814 -0.00004 0.00000 -0.00690 -0.00690 2.12124 A6 2.12613 0.00017 0.00000 0.01283 0.01283 2.13896 A7 2.15585 0.00024 0.00000 0.01627 0.01543 2.17128 A8 2.06878 -0.00019 0.00000 -0.01296 -0.01381 2.05497 A9 2.05597 0.00006 0.00000 0.00134 0.00094 2.05691 A10 2.16354 -0.00006 0.00000 -0.00242 -0.00222 2.16132 A11 2.09794 0.00019 0.00000 0.01218 0.01207 2.11001 A12 2.02125 -0.00014 0.00000 -0.00997 -0.01008 2.01116 A13 2.06658 0.00002 0.00000 0.00128 0.00126 2.06784 A14 2.10044 0.00001 0.00000 0.00057 0.00056 2.10100 A15 2.11609 -0.00003 0.00000 -0.00173 -0.00174 2.11435 A16 2.15954 0.00005 0.00000 0.00271 0.00261 2.16214 A17 2.10063 -0.00001 0.00000 -0.00054 -0.00051 2.10012 A18 2.02300 -0.00003 0.00000 -0.00212 -0.00210 2.02091 A19 2.04487 -0.00001 0.00000 -0.00024 -0.00022 2.04465 A20 2.07550 -0.00005 0.00000 -0.00229 -0.00210 2.07340 A21 2.07456 0.00001 0.00000 -0.00014 -0.00024 2.07432 A22 2.13311 0.00005 0.00000 0.00244 0.00235 2.13545 D1 0.88784 -0.00469 0.00000 -0.28354 -0.28486 0.60298 D2 -2.32612 -0.00369 0.00000 -0.28015 -0.28150 -2.60762 D3 -3.11749 -0.00269 0.00000 -0.14934 -0.14800 3.01770 D4 -0.04826 -0.00170 0.00000 -0.14595 -0.14464 -0.19290 D5 0.08727 0.00173 0.00000 0.00000 0.00000 0.08727 D6 -2.97540 0.00006 0.00000 -0.07092 -0.07095 -3.04635 D7 -2.98205 0.00074 0.00000 -0.00250 -0.00250 -2.98454 D8 0.23847 -0.00093 0.00000 -0.07342 -0.07345 0.16502 D9 -3.05025 -0.00139 0.00000 -0.07212 -0.07266 -3.12290 D10 0.12504 -0.00130 0.00000 -0.06414 -0.06451 0.06053 D11 0.01296 0.00026 0.00000 -0.00229 -0.00225 0.01071 D12 -3.09494 0.00035 0.00000 0.00569 0.00589 -3.08905 D13 3.07142 0.00118 0.00000 0.05863 0.05808 3.12951 D14 -0.07568 0.00126 0.00000 0.06188 0.06140 -0.01427 D15 0.00421 -0.00041 0.00000 -0.00894 -0.00885 -0.00465 D16 3.14029 -0.00032 0.00000 -0.00569 -0.00553 3.13476 D17 -0.00880 -0.00004 0.00000 0.00511 0.00501 -0.00379 D18 3.10045 -0.00012 0.00000 -0.00216 -0.00233 3.09812 D19 0.02936 -0.00014 0.00000 -0.01444 -0.01441 0.01496 D20 -3.10662 -0.00040 0.00000 -0.02624 -0.02618 -3.13280 D21 -3.12560 0.00004 0.00000 -0.00371 -0.00378 -3.12938 D22 0.02160 -0.00021 0.00000 -0.01551 -0.01556 0.00605 D23 -0.02372 0.00036 0.00000 0.01671 0.01658 -0.00714 D24 3.12357 0.00027 0.00000 0.01335 0.01314 3.13671 D25 3.13137 0.00017 0.00000 0.00586 0.00585 3.13721 D26 -0.00452 0.00008 0.00000 0.00251 0.00241 -0.00211 D27 -0.01291 -0.00001 0.00000 0.00349 0.00353 -0.00938 D28 3.12330 0.00023 0.00000 0.01481 0.01483 3.13813 Item Value Threshold Converged? Maximum Force 0.004218 0.000450 NO RMS Force 0.000912 0.000300 NO Maximum Displacement 0.427881 0.001800 NO RMS Displacement 0.073645 0.001200 NO Predicted change in Energy=-4.608785D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.075502 0.047387 -0.023377 2 6 0 0.019415 0.107971 1.349252 3 6 0 1.333183 0.070172 2.054604 4 6 0 2.582876 0.080243 1.408549 5 6 0 2.531863 -0.039265 4.132643 6 6 0 3.715254 -0.038350 3.386536 7 7 0 3.754684 0.025242 2.052066 8 6 0 1.320417 0.011520 3.453686 9 1 0 0.365341 0.009417 3.969012 10 1 0 0.786080 -0.502534 -0.459776 11 1 0 -0.826025 -0.038597 -0.456531 12 8 0 -1.043386 0.259663 1.941661 13 1 0 2.652043 0.174232 0.322602 14 1 0 4.680443 -0.085627 3.887010 15 1 0 2.566488 -0.081473 5.217153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.375109 0.000000 3 C 2.429050 1.491622 0.000000 4 C 2.887631 2.564297 1.406848 0.000000 5 C 4.828428 3.752512 2.401470 2.727192 0.000000 6 C 4.988251 4.222696 2.731315 2.282274 1.398961 7 N 4.224256 3.801714 2.421920 1.338011 2.414178 8 C 3.693381 2.475996 1.400369 2.404394 1.389663 9 H 4.003076 2.644338 2.146012 3.387986 2.173238 10 H 0.998889 2.057444 2.636176 2.656830 4.934845 11 H 1.003876 1.999276 3.313580 3.887577 5.686469 12 O 2.271199 1.226175 2.386785 3.669629 4.203828 13 H 2.602759 2.826505 2.179462 1.092199 3.817910 14 H 6.042706 5.310639 3.819180 3.251164 2.163073 15 H 5.803858 4.635098 3.397904 3.812071 1.085883 6 7 8 9 10 6 C 0.000000 7 N 1.336566 0.000000 8 C 2.396296 2.808983 0.000000 9 H 3.400511 3.893916 1.085236 0.000000 10 H 4.856917 3.924349 3.983084 4.478090 0.000000 11 H 5.949149 5.223029 4.460888 4.583350 1.677536 12 O 4.982080 4.805062 2.816977 2.481388 3.113646 13 H 3.250123 2.056469 3.406375 4.307259 2.133529 14 H 1.088256 2.058237 3.389245 4.316928 5.851020 15 H 2.161639 3.382451 2.161286 2.532028 5.964451 11 12 13 14 15 11 H 0.000000 12 O 2.426423 0.000000 13 H 3.570616 4.035449 0.000000 14 H 7.013540 6.055232 4.109372 0.000000 15 H 6.610725 4.886350 4.901973 2.497620 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8772671 1.2393818 0.9420618 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.6417350155 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.70D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.037877 -0.016834 0.024726 Rot= 0.999991 0.001572 -0.002740 0.002921 Ang= 0.49 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.985808278 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.004226067 0.001760902 0.002436272 2 6 -0.004504892 0.004860848 -0.001489841 3 6 0.004986923 -0.003429437 0.003141842 4 6 -0.002502428 0.002062610 0.001277568 5 6 0.000860099 -0.000144527 -0.000260483 6 6 -0.000677432 0.000080389 0.002896146 7 7 -0.001643639 -0.000075624 -0.002692146 8 6 0.001950281 0.000085391 -0.000758122 9 1 -0.000056390 0.000115940 -0.000217017 10 1 0.010076065 -0.004399985 -0.004549764 11 1 -0.008100838 0.000012057 -0.003384285 12 8 0.003468594 -0.000235975 0.000746647 13 1 -0.000170252 -0.000501607 0.002471290 14 1 0.000275696 -0.000084299 0.000411331 15 1 0.000264281 -0.000106680 -0.000029439 ------------------------------------------------------------------- Cartesian Forces: Max 0.010076065 RMS 0.002958244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011574558 RMS 0.002458999 Search for a local minimum. Step number 31 out of a maximum of 75 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 31 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 -1 -1 1 1 1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02118457 RMS(Int)= 0.00009858 Iteration 2 RMS(Cart)= 0.00020282 RMS(Int)= 0.00000550 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000550 Iteration 1 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59858 0.00551 0.00000 0.02379 0.02379 2.62237 R2 1.88763 0.01157 0.00000 0.05000 0.05000 1.93763 R3 1.89705 0.00873 0.00000 0.03773 0.03773 1.93478 R4 2.81876 0.00590 0.00000 0.02549 0.02549 2.84424 R5 2.31713 -0.00267 0.00000 -0.01155 -0.01155 2.30558 R6 2.65856 -0.00427 0.00000 -0.01844 -0.01844 2.64011 R7 2.64631 0.00012 0.00000 0.00050 0.00050 2.64682 R8 2.52848 -0.00091 0.00000 -0.00392 -0.00392 2.52455 R9 2.06396 -0.00251 0.00000 -0.01085 -0.01085 2.05311 R10 2.64365 -0.00195 0.00000 -0.00845 -0.00845 2.63521 R11 2.62608 0.00028 0.00000 0.00122 0.00122 2.62730 R12 2.05202 -0.00002 0.00000 -0.00007 -0.00007 2.05195 R13 2.52574 0.00188 0.00000 0.00811 0.00811 2.53385 R14 2.05651 0.00044 0.00000 0.00189 0.00189 2.05840 R15 2.05080 -0.00005 0.00000 -0.00023 -0.00023 2.05056 A1 2.08216 -0.00017 0.00000 -0.00072 -0.00073 2.08143 A2 1.97997 0.00010 0.00000 0.00044 0.00044 1.98040 A3 1.98578 0.00128 0.00000 0.00553 0.00552 1.99131 A4 2.02082 0.00501 0.00000 0.02156 0.02156 2.04238 A5 2.12124 0.00025 0.00000 0.00083 0.00083 2.12207 A6 2.13896 -0.00517 0.00000 -0.02222 -0.02223 2.11673 A7 2.17128 0.00019 0.00000 0.00082 0.00082 2.17210 A8 2.05497 0.00089 0.00000 0.00385 0.00385 2.05882 A9 2.05691 -0.00108 0.00000 -0.00467 -0.00468 2.05224 A10 2.16132 0.00103 0.00000 0.00448 0.00447 2.16579 A11 2.11001 -0.00052 0.00000 -0.00224 -0.00224 2.10777 A12 2.01116 -0.00051 0.00000 -0.00219 -0.00219 2.00898 A13 2.06784 -0.00058 0.00000 -0.00250 -0.00250 2.06534 A14 2.10100 0.00001 0.00000 0.00006 0.00006 2.10105 A15 2.11435 0.00057 0.00000 0.00244 0.00244 2.11679 A16 2.16214 -0.00129 0.00000 -0.00556 -0.00556 2.15659 A17 2.10012 0.00040 0.00000 0.00173 0.00172 2.10184 A18 2.02091 0.00089 0.00000 0.00384 0.00384 2.02474 A19 2.04465 0.00057 0.00000 0.00245 0.00245 2.04710 A20 2.07340 0.00134 0.00000 0.00581 0.00581 2.07921 A21 2.07432 -0.00090 0.00000 -0.00389 -0.00388 2.07044 A22 2.13545 -0.00044 0.00000 -0.00192 -0.00192 2.13353 D1 0.60298 -0.00251 0.00000 -0.00885 -0.00887 0.59412 D2 -2.60762 -0.00116 0.00000 -0.00701 -0.00699 -2.61461 D3 3.01770 -0.00038 0.00000 0.00034 0.00032 3.01803 D4 -0.19290 0.00097 0.00000 0.00218 0.00220 -0.19070 D5 0.08727 0.00169 0.00000 0.00000 0.00000 0.08726 D6 -3.04635 0.00130 0.00000 0.00092 0.00091 -3.04544 D7 -2.98454 0.00009 0.00000 -0.00289 -0.00287 -2.98741 D8 0.16502 -0.00030 0.00000 -0.00197 -0.00196 0.16307 D9 -3.12290 -0.00004 0.00000 0.00120 0.00119 -3.12171 D10 0.06053 -0.00040 0.00000 -0.00022 -0.00023 0.06030 D11 0.01071 0.00036 0.00000 0.00032 0.00032 0.01103 D12 -3.08905 0.00000 0.00000 -0.00110 -0.00110 -3.09015 D13 3.12951 0.00004 0.00000 -0.00110 -0.00109 3.12841 D14 -0.01427 0.00014 0.00000 -0.00082 -0.00082 -0.01509 D15 -0.00465 -0.00033 0.00000 -0.00026 -0.00027 -0.00491 D16 3.13476 -0.00023 0.00000 0.00001 0.00001 3.13477 D17 -0.00379 -0.00020 0.00000 -0.00035 -0.00035 -0.00414 D18 3.09812 0.00014 0.00000 0.00099 0.00099 3.09910 D19 0.01496 0.00000 0.00000 -0.00031 -0.00031 0.01465 D20 -3.13280 0.00004 0.00000 0.00020 0.00020 -3.13260 D21 -3.12938 -0.00001 0.00000 -0.00045 -0.00045 -3.12982 D22 0.00605 0.00003 0.00000 0.00007 0.00007 0.00611 D23 -0.00714 0.00015 0.00000 0.00021 0.00021 -0.00693 D24 3.13671 0.00005 0.00000 -0.00007 -0.00007 3.13664 D25 3.13721 0.00016 0.00000 0.00035 0.00035 3.13757 D26 -0.00211 0.00005 0.00000 0.00007 0.00007 -0.00204 D27 -0.00938 0.00000 0.00000 0.00028 0.00028 -0.00910 D28 3.13813 -0.00004 0.00000 -0.00021 -0.00021 3.13792 Item Value Threshold Converged? Maximum Force 0.011575 0.000450 NO RMS Force 0.002458 0.000300 NO Maximum Displacement 0.093440 0.001800 NO RMS Displacement 0.021277 0.001200 NO Predicted change in Energy=-1.320618D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.051669 0.048145 -0.046402 2 6 0 0.020015 0.108816 1.339610 3 6 0 1.343146 0.071591 2.056054 4 6 0 2.586951 0.081428 1.419887 5 6 0 2.539082 -0.038535 4.141293 6 6 0 3.720904 -0.037768 3.401089 7 7 0 3.757014 0.026198 2.062245 8 6 0 1.330830 0.012810 3.455400 9 1 0 0.374034 0.010801 3.967265 10 1 0 0.777617 -0.510510 -0.507101 11 1 0 -0.875471 -0.038524 -0.472023 12 8 0 -1.026351 0.258234 1.948991 13 1 0 2.658002 0.174016 0.339714 14 1 0 4.686336 -0.085590 3.903218 15 1 0 2.570399 -0.081113 5.225850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.387700 0.000000 3 C 2.467546 1.505109 0.000000 4 C 2.928953 2.568336 1.397088 0.000000 5 C 4.871502 3.770522 2.406369 2.724469 0.000000 6 C 5.035460 4.238840 2.734010 2.285874 1.394491 7 N 4.263385 3.807123 2.414303 1.335935 2.410392 8 C 3.728286 2.490787 1.400634 2.392877 1.390309 9 H 4.026764 2.653206 2.143735 3.375073 2.172592 10 H 1.025348 2.089944 2.688574 2.708756 4.993304 11 H 1.023843 2.026233 3.365347 3.947414 5.739500 12 O 2.277687 1.220063 2.379247 3.656113 4.196019 13 H 2.637783 2.821882 2.164524 1.086460 3.809374 14 H 6.090773 5.327703 3.822779 3.256109 2.160924 15 H 5.844429 4.652246 3.402510 3.809468 1.085844 6 7 8 9 10 6 C 0.000000 7 N 1.340858 0.000000 8 C 2.391227 2.797755 0.000000 9 H 3.394769 3.882511 1.085112 0.000000 10 H 4.915320 3.970692 4.035012 4.522675 0.000000 11 H 6.010629 5.280779 4.505003 4.612046 1.719506 12 O 4.973192 4.790329 2.808167 2.468953 3.142873 13 H 3.247558 2.048607 3.390410 4.289787 2.172905 14 H 1.089256 2.065264 3.386686 4.313855 5.908430 15 H 2.157613 3.380527 2.163295 2.533083 6.022057 11 12 13 14 15 11 H 0.000000 12 O 2.443796 0.000000 13 H 3.631738 4.021358 0.000000 14 H 7.076627 6.047480 4.108539 0.000000 15 H 6.658948 4.877456 4.893577 2.495308 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8854427 1.2292735 0.9367142 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.8482047367 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.61D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.006679 0.000734 0.002410 Rot= 1.000000 -0.000028 0.000168 -0.000069 Ang= -0.02 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.985917386 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000230373 -0.009386301 -0.003700943 2 6 0.004612252 0.002576220 -0.006375876 3 6 -0.003553192 -0.003599424 0.000768324 4 6 0.001881409 0.001864729 -0.000377457 5 6 -0.001681468 -0.000077308 0.000395887 6 6 0.001565461 0.000231282 -0.002614331 7 7 0.001843847 -0.000270946 0.002143142 8 6 -0.000882024 0.000080808 -0.000406757 9 1 -0.000074938 0.000087962 0.000131896 10 1 -0.007068199 0.007504931 0.005590870 11 1 0.007918346 0.000532017 0.004389467 12 8 -0.004484364 0.000859098 0.002321141 13 1 0.000083790 -0.000288358 -0.001819717 14 1 -0.000181122 -0.000032670 -0.000459029 15 1 -0.000210170 -0.000082040 0.000013383 ------------------------------------------------------------------- Cartesian Forces: Max 0.009386301 RMS 0.003248402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011608360 RMS 0.002273842 Search for a local minimum. Step number 32 out of a maximum of 75 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 32 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 -1 -1 1 1 1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.76415. Iteration 1 RMS(Cart)= 0.04763169 RMS(Int)= 0.47899264 Iteration 2 RMS(Cart)= 0.02740598 RMS(Int)= 0.45721860 Iteration 3 RMS(Cart)= 0.01918427 RMS(Int)= 0.44228611 Iteration 4 RMS(Cart)= 0.01865923 RMS(Int)= 0.42829944 Iteration 5 RMS(Cart)= 0.01849400 RMS(Int)= 0.41513691 Iteration 6 RMS(Cart)= 0.01844492 RMS(Int)= 0.40280861 Iteration 7 RMS(Cart)= 0.01846749 RMS(Int)= 0.39132177 Iteration 8 RMS(Cart)= 0.01855213 RMS(Int)= 0.38068955 Iteration 9 RMS(Cart)= 0.01871009 RMS(Int)= 0.37091971 Iteration 10 RMS(Cart)= 0.01898991 RMS(Int)= 0.36199677 Iteration 11 RMS(Cart)= 0.01952062 RMS(Int)= 0.35383917 Iteration 12 RMS(Cart)= 0.02062516 RMS(Int)= 0.34617662 Iteration 13 RMS(Cart)= 0.02333453 RMS(Int)= 0.33804781 Iteration 14 RMS(Cart)= 0.02997255 RMS(Int)= 0.32614762 Iteration 15 RMS(Cart)= 0.04067286 RMS(Int)= 0.30323033 Iteration 16 RMS(Cart)= 0.05012482 RMS(Int)= 0.26656529 Iteration 17 RMS(Cart)= 0.06356363 RMS(Int)= 0.21869224 Iteration 18 RMS(Cart)= 0.07008060 RMS(Int)= 0.16751190 Iteration 19 RMS(Cart)= 0.04817257 RMS(Int)= 0.11967724 Iteration 20 RMS(Cart)= 0.03859903 RMS(Int)= 0.08424598 Iteration 21 RMS(Cart)= 0.02406009 RMS(Int)= 0.06677449 Iteration 22 RMS(Cart)= 0.01215173 RMS(Int)= 0.05998736 Iteration 23 RMS(Cart)= 0.00621534 RMS(Int)= 0.05706723 Iteration 24 RMS(Cart)= 0.00333127 RMS(Int)= 0.05573909 Iteration 25 RMS(Cart)= 0.00177101 RMS(Int)= 0.05510066 Iteration 26 RMS(Cart)= 0.00094681 RMS(Int)= 0.05478047 Iteration 27 RMS(Cart)= 0.00050579 RMS(Int)= 0.05461542 Iteration 28 RMS(Cart)= 0.00027047 RMS(Int)= 0.05452893 Iteration 29 RMS(Cart)= 0.00014462 RMS(Int)= 0.05448319 Iteration 30 RMS(Cart)= 0.00007735 RMS(Int)= 0.05445887 Iteration 31 RMS(Cart)= 0.00004137 RMS(Int)= 0.05444590 Iteration 32 RMS(Cart)= 0.00002213 RMS(Int)= 0.05443898 Iteration 33 RMS(Cart)= 0.00001183 RMS(Int)= 0.05443528 Iteration 34 RMS(Cart)= 0.00000633 RMS(Int)= 0.05443330 Iteration 35 RMS(Cart)= 0.00000339 RMS(Int)= 0.05443224 Iteration 36 RMS(Cart)= 0.00000181 RMS(Int)= 0.05443168 Iteration 37 RMS(Cart)= 0.00000097 RMS(Int)= 0.05443138 Iteration 1 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62237 -0.00619 -0.03233 0.00000 -0.03233 2.59004 R2 1.93763 -0.01161 -0.02263 0.00000 -0.02263 1.91500 R3 1.93478 -0.00904 -0.02444 0.00000 -0.02444 1.91034 R4 2.84424 -0.00207 0.00059 0.00000 0.00059 2.84483 R5 2.30558 0.00511 0.00821 0.00000 0.00821 2.31380 R6 2.64011 0.00357 0.00548 0.00000 0.00548 2.64559 R7 2.64682 -0.00113 -0.00142 0.00000 -0.00142 2.64540 R8 2.52455 0.00111 0.00137 0.00000 0.00137 2.52593 R9 2.05311 0.00179 0.00462 0.00000 0.00462 2.05773 R10 2.63521 0.00249 0.00327 0.00000 0.00327 2.63848 R11 2.62730 -0.00019 -0.00041 0.00000 -0.00041 2.62689 R12 2.05195 0.00001 0.00004 0.00000 0.00004 2.05199 R13 2.53385 -0.00179 -0.00316 0.00000 -0.00316 2.53070 R14 2.05840 -0.00037 -0.00078 0.00000 -0.00078 2.05762 R15 2.05056 0.00013 -0.00005 0.00000 -0.00005 2.05051 A1 2.08143 -0.00018 -0.02694 0.00000 -0.12968 1.95175 A2 1.98040 -0.00059 0.13815 0.00000 0.04572 2.02612 A3 1.99131 0.00095 0.05871 0.00000 -0.32614 1.66517 A4 2.04238 -0.00264 0.00194 0.00000 0.00205 2.04442 A5 2.12207 0.00106 0.00173 0.00000 0.00183 2.12390 A6 2.11673 0.00164 -0.00215 0.00000 -0.00205 2.11468 A7 2.17210 -0.00027 0.00931 0.00000 0.00931 2.18141 A8 2.05882 -0.00017 -0.00753 0.00000 -0.00753 2.05129 A9 2.05224 0.00044 -0.00186 0.00000 -0.00186 2.05038 A10 2.16579 -0.00014 0.00171 0.00000 0.00171 2.16751 A11 2.10777 0.00005 0.00607 0.00000 0.00607 2.11385 A12 2.00898 0.00010 -0.00751 0.00000 -0.00750 2.00148 A13 2.06534 0.00066 0.00146 0.00000 0.00146 2.06680 A14 2.10105 -0.00012 -0.00018 0.00000 -0.00018 2.10087 A15 2.11679 -0.00054 -0.00128 0.00000 -0.00128 2.11551 A16 2.15659 0.00062 0.00009 0.00000 0.00010 2.15668 A17 2.10184 0.00002 0.00097 0.00000 0.00097 2.10281 A18 2.02474 -0.00064 -0.00106 0.00000 -0.00106 2.02368 A19 2.04710 -0.00080 -0.00133 0.00000 -0.00133 2.04577 A20 2.07921 -0.00078 -0.00005 0.00000 -0.00005 2.07916 A21 2.07044 0.00047 -0.00135 0.00000 -0.00135 2.06909 A22 2.13353 0.00031 0.00140 0.00000 0.00140 2.13493 D1 0.59412 -0.00165 1.94349 0.00000 2.02314 2.61725 D2 -2.61461 -0.00055 1.99061 0.00000 2.07024 -0.54437 D3 3.01803 -0.00103 -2.20623 0.00000 -2.28586 0.73217 D4 -0.19070 0.00007 -2.15910 0.00000 -2.23875 -2.42945 D5 0.08726 0.00130 0.00000 0.00000 0.00001 0.08727 D6 -3.04544 0.00091 0.00735 0.00000 0.00735 -3.03810 D7 -2.98741 0.00023 -0.04698 0.00000 -0.04699 -3.03440 D8 0.16307 -0.00016 -0.03964 0.00000 -0.03965 0.12342 D9 -3.12171 -0.00010 0.00553 0.00000 0.00552 -3.11619 D10 0.06030 -0.00048 -0.00457 0.00000 -0.00457 0.05574 D11 0.01103 0.00029 -0.00184 0.00000 -0.00184 0.00918 D12 -3.09015 -0.00009 -0.01194 0.00000 -0.01193 -3.10208 D13 3.12841 0.00009 -0.00760 0.00000 -0.00761 3.12080 D14 -0.01509 0.00017 -0.00721 0.00000 -0.00722 -0.02231 D15 -0.00491 -0.00027 -0.00090 0.00000 -0.00089 -0.00580 D16 3.13477 -0.00020 -0.00050 0.00000 -0.00050 3.13427 D17 -0.00414 -0.00015 0.00242 0.00000 0.00241 -0.00173 D18 3.09910 0.00021 0.01218 0.00000 0.01219 3.11129 D19 0.01465 0.00001 -0.00235 0.00000 -0.00235 0.01230 D20 -3.13260 0.00004 -0.00181 0.00000 -0.00181 -3.13440 D21 -3.12982 0.00001 -0.00480 0.00000 -0.00480 -3.13463 D22 0.00611 0.00004 -0.00426 0.00000 -0.00426 0.00186 D23 -0.00693 0.00014 0.00285 0.00000 0.00285 -0.00408 D24 3.13664 0.00007 0.00245 0.00000 0.00244 3.13909 D25 3.13757 0.00014 0.00532 0.00000 0.00532 -3.14030 D26 -0.00204 0.00007 0.00492 0.00000 0.00491 0.00287 D27 -0.00910 0.00001 -0.00024 0.00000 -0.00024 -0.00934 D28 3.13792 -0.00003 -0.00077 0.00000 -0.00077 3.13715 Item Value Threshold Converged? Maximum Force 0.011608 0.000450 NO RMS Force 0.002279 0.000300 NO Maximum Displacement 2.985426 0.001800 NO RMS Displacement 0.535744 0.001200 NO Predicted change in Energy=-4.169753D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.031087 0.143772 -0.028700 2 6 0 0.015262 0.171305 1.341524 3 6 0 1.345141 0.115867 2.044830 4 6 0 2.591621 0.138766 1.407864 5 6 0 2.544030 -0.063581 4.122542 6 6 0 3.727110 -0.043858 3.381343 7 7 0 3.763125 0.060681 2.046728 8 6 0 1.335013 0.015164 3.441050 9 1 0 0.378466 0.002905 3.953180 10 1 0 -0.802202 -0.291954 -0.406451 11 1 0 0.678995 -0.506047 -0.452833 12 8 0 -1.031246 0.258891 1.971072 13 1 0 2.669546 0.252304 0.327704 14 1 0 4.692635 -0.110393 3.880258 15 1 0 2.575595 -0.143820 5.204979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.370592 0.000000 3 C 2.455004 1.505421 0.000000 4 C 2.935997 2.577419 1.399987 0.000000 5 C 4.857025 3.766152 2.405499 2.722625 0.000000 6 C 5.032314 4.240869 2.735974 2.284142 1.396224 7 N 4.271114 3.815236 2.418614 1.336662 2.410526 8 C 3.708899 2.484781 1.399884 2.393364 1.390092 9 H 3.999486 2.642162 2.142200 3.375670 2.173194 10 H 1.013372 1.984508 3.284232 3.872376 5.635708 11 H 1.010909 2.029548 2.658730 2.745199 4.960664 12 O 2.267354 1.224410 2.381829 3.668351 4.185141 13 H 2.664633 2.842467 2.172829 1.088903 3.810030 14 H 6.088891 5.329386 3.824358 3.254086 2.162729 15 H 5.826545 4.645524 3.401176 3.807650 1.085866 6 7 8 9 10 6 C 0.000000 7 N 1.339187 0.000000 8 C 2.393570 2.800346 0.000000 9 H 3.397440 3.885076 1.085085 0.000000 10 H 5.909619 5.194675 4.411947 4.526290 0.000000 11 H 4.919911 4.010093 3.983007 4.445480 1.497308 12 O 4.972169 4.799062 2.796322 2.445724 2.451225 13 H 3.245129 2.046381 3.395606 4.295966 3.590019 14 H 1.088845 2.062787 3.388554 4.316273 6.971519 15 H 2.159081 3.380325 2.162351 2.532964 6.551305 11 12 13 14 15 11 H 0.000000 12 O 3.063554 0.000000 13 H 2.268618 4.049267 0.000000 14 H 5.919589 6.045178 4.104276 0.000000 15 H 5.978222 4.861032 4.894237 2.497572 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8945055 1.2306596 0.9390199 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.3611619914 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.64D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.033182 0.229017 -0.034811 Rot= 0.999895 -0.007765 0.002490 0.011940 Ang= -1.66 deg. B after Tr= -0.028374 0.113533 0.012612 Rot= 0.999945 -0.009809 -0.003409 -0.001521 Ang= -1.20 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.976433634 A.U. after 15 cycles NFock= 15 Conv=0.74D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.003834263 -0.026966079 -0.031633953 2 6 -0.001198074 -0.001136916 0.021102825 3 6 -0.002186098 0.000556100 0.000997099 4 6 0.000885613 0.001670491 -0.003015961 5 6 -0.000765403 -0.000463231 0.000383259 6 6 0.000347565 0.000321909 -0.000697973 7 7 0.000613957 -0.000442669 0.001298360 8 6 0.000068981 0.000436499 0.000652512 9 1 0.000039787 0.000028925 0.000276893 10 1 -0.021704539 0.017859349 0.006344779 11 1 0.026790855 0.007310908 0.005382776 12 8 0.002488976 0.000982696 -0.000775070 13 1 -0.001420245 -0.000174615 -0.000277604 14 1 -0.000049555 -0.000024113 -0.000050989 15 1 -0.000077556 0.000040745 0.000013046 ------------------------------------------------------------------- Cartesian Forces: Max 0.031633953 RMS 0.009254883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025841197 RMS 0.005474498 Search for a local minimum. Step number 33 out of a maximum of 75 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 33 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 -1 -1 1 1 1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.85501. Iteration 1 RMS(Cart)= 0.05470430 RMS(Int)= 0.07223009 Iteration 2 RMS(Cart)= 0.04397886 RMS(Int)= 0.02105263 Iteration 3 RMS(Cart)= 0.01771686 RMS(Int)= 0.00455820 Iteration 4 RMS(Cart)= 0.00085144 RMS(Int)= 0.00446223 Iteration 5 RMS(Cart)= 0.00000315 RMS(Int)= 0.00446223 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.00446223 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59004 0.01995 -0.00853 0.00000 -0.00853 2.58151 R2 1.91500 0.00780 -0.00597 0.00000 -0.00597 1.90902 R3 1.91034 0.01021 -0.00645 0.00000 -0.00645 1.90389 R4 2.84483 -0.00251 0.00016 0.00000 0.00016 2.84499 R5 2.31380 -0.00245 0.00217 0.00000 0.00217 2.31597 R6 2.64559 0.00061 0.00145 0.00000 0.00145 2.64704 R7 2.64540 0.00047 -0.00037 0.00000 -0.00037 2.64502 R8 2.52593 0.00088 0.00036 0.00000 0.00036 2.52629 R9 2.05773 0.00016 0.00122 0.00000 0.00122 2.05895 R10 2.63848 0.00104 0.00086 0.00000 0.00086 2.63935 R11 2.62689 -0.00033 -0.00011 0.00000 -0.00011 2.62678 R12 2.05199 0.00001 0.00001 0.00000 0.00001 2.05200 R13 2.53070 0.00009 -0.00083 0.00000 -0.00083 2.52986 R14 2.05762 -0.00007 -0.00020 0.00000 -0.00020 2.05741 R15 2.05051 0.00009 -0.00001 0.00000 -0.00001 2.05050 A1 1.95175 -0.00705 0.08074 0.00000 0.10106 2.05281 A2 2.02612 -0.00871 0.11549 0.00000 0.13569 2.16181 A3 1.66517 0.02584 0.34454 0.00000 0.36568 2.03085 A4 2.04442 -0.00284 0.00043 0.00000 0.00043 2.04485 A5 2.12390 0.00212 0.00037 0.00000 0.00037 2.12427 A6 2.11468 0.00068 -0.00065 0.00000 -0.00065 2.11403 A7 2.18141 -0.00374 0.00245 0.00000 0.00245 2.18386 A8 2.05129 0.00246 -0.00199 0.00000 -0.00199 2.04930 A9 2.05038 0.00128 -0.00049 0.00000 -0.00049 2.04989 A10 2.16751 -0.00101 0.00045 0.00000 0.00045 2.16796 A11 2.11385 -0.00096 0.00160 0.00000 0.00160 2.11544 A12 2.00148 0.00198 -0.00199 0.00000 -0.00199 1.99949 A13 2.06680 -0.00003 0.00038 0.00000 0.00038 2.06718 A14 2.10087 0.00009 -0.00005 0.00000 -0.00005 2.10082 A15 2.11551 -0.00007 -0.00034 0.00000 -0.00034 2.11517 A16 2.15668 0.00056 0.00002 0.00000 0.00002 2.15671 A17 2.10281 -0.00026 0.00026 0.00000 0.00026 2.10306 A18 2.02368 -0.00030 -0.00028 0.00000 -0.00028 2.02341 A19 2.04577 -0.00013 -0.00035 0.00000 -0.00035 2.04542 A20 2.07916 -0.00068 -0.00001 0.00000 -0.00001 2.07915 A21 2.06909 0.00061 -0.00036 0.00000 -0.00036 2.06873 A22 2.13493 0.00007 0.00037 0.00000 0.00037 2.13530 D1 2.61725 0.01347 0.44477 0.00000 0.44218 3.05944 D2 -0.54437 0.01152 0.45723 0.00000 0.45464 -0.08973 D3 0.73217 -0.00938 -0.51413 0.00000 -0.51154 0.22063 D4 -2.42945 -0.01133 -0.50167 0.00000 -0.49908 -2.92854 D5 0.08727 -0.00048 0.00000 0.00000 0.00000 0.08727 D6 -3.03810 -0.00082 0.00194 0.00000 0.00194 -3.03616 D7 -3.03440 0.00143 -0.01239 0.00000 -0.01239 -3.04679 D8 0.12342 0.00110 -0.01045 0.00000 -0.01045 0.11296 D9 -3.11619 -0.00004 0.00147 0.00000 0.00147 -3.11472 D10 0.05574 -0.00034 -0.00121 0.00000 -0.00121 0.05453 D11 0.00918 0.00030 -0.00049 0.00000 -0.00049 0.00870 D12 -3.10208 0.00000 -0.00316 0.00000 -0.00316 -3.10523 D13 3.12080 -0.00003 -0.00200 0.00000 -0.00200 3.11881 D14 -0.02231 0.00009 -0.00189 0.00000 -0.00189 -0.02420 D15 -0.00580 -0.00029 -0.00024 0.00000 -0.00024 -0.00604 D16 3.13427 -0.00017 -0.00014 0.00000 -0.00014 3.13413 D17 -0.00173 -0.00017 0.00064 0.00000 0.00064 -0.00108 D18 3.11129 0.00007 0.00321 0.00000 0.00321 3.11450 D19 0.01230 -0.00005 -0.00062 0.00000 -0.00062 0.01168 D20 -3.13440 -0.00001 -0.00048 0.00000 -0.00048 -3.13488 D21 -3.13463 0.00004 -0.00126 0.00000 -0.00126 -3.13589 D22 0.00186 0.00008 -0.00112 0.00000 -0.00112 0.00073 D23 -0.00408 0.00017 0.00076 0.00000 0.00076 -0.00333 D24 3.13909 0.00005 0.00065 0.00000 0.00065 3.13974 D25 -3.14030 0.00009 0.00141 0.00000 0.00141 -3.13889 D26 0.00287 -0.00004 0.00130 0.00000 0.00130 0.00417 D27 -0.00934 0.00005 -0.00007 0.00000 -0.00007 -0.00940 D28 3.13715 0.00001 -0.00020 0.00000 -0.00020 3.13695 Item Value Threshold Converged? Maximum Force 0.025841 0.000450 NO RMS Force 0.005516 0.000300 NO Maximum Displacement 0.441048 0.001800 NO RMS Displacement 0.111061 0.001200 NO Predicted change in Energy=-6.220688D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.005527 -0.018105 0.000481 2 6 0 0.001577 0.071166 1.363633 3 6 0 1.337794 0.058089 2.057099 4 6 0 2.580922 0.061722 1.411556 5 6 0 2.551326 -0.022470 4.132231 6 6 0 3.730083 -0.026352 3.383076 7 7 0 3.757221 0.020221 2.045415 8 6 0 1.337432 0.018393 3.456222 9 1 0 0.384159 0.022060 3.974536 10 1 0 -0.887562 -0.083316 -0.467138 11 1 0 0.814714 -0.272655 -0.543090 12 8 0 -1.041500 0.166273 1.999978 13 1 0 2.653257 0.125553 0.326288 14 1 0 4.699127 -0.064129 3.877925 15 1 0 2.590099 -0.056451 5.216878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366078 0.000000 3 C 2.451615 1.505503 0.000000 4 C 2.937713 2.579807 1.400752 0.000000 5 C 4.853088 3.764985 2.405270 2.722138 0.000000 6 C 5.031335 4.241393 2.736493 2.283686 1.396681 7 N 4.272988 3.817365 2.419751 1.336854 2.410561 8 C 3.703707 2.483188 1.399686 2.393492 1.390034 9 H 3.992254 2.639241 2.141795 3.375827 2.173353 10 H 1.010212 2.041116 3.368082 3.947265 5.743156 11 H 1.007496 2.101189 2.672823 2.655548 4.993699 12 O 2.264564 1.225557 2.382436 3.671390 4.182167 13 H 2.671565 2.847885 2.175017 1.089547 3.810184 14 H 6.088232 5.329816 3.824775 3.253553 2.163205 15 H 5.821707 4.643730 3.400822 3.807168 1.085872 6 7 8 9 10 6 C 0.000000 7 N 1.338746 0.000000 8 C 2.394187 2.801027 0.000000 9 H 3.398144 3.885750 1.085078 0.000000 10 H 6.012490 5.281822 4.511507 4.621347 0.000000 11 H 4.896408 3.929946 4.043814 4.547656 1.714457 12 O 4.971727 4.801157 2.793176 2.439709 2.484483 13 H 3.244469 2.045783 3.396964 4.297584 3.634632 14 H 1.088737 2.062133 3.389046 4.316910 7.077501 15 H 2.159468 3.380270 2.162102 2.532933 6.663549 11 12 13 14 15 11 H 0.000000 12 O 3.178896 0.000000 13 H 2.072348 4.056368 0.000000 14 H 5.888761 6.044382 4.103131 0.000000 15 H 6.031249 4.856600 4.894383 2.498170 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8915541 1.2312662 0.9367618 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1868051277 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 off. 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 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.000884 0.021300 0.000180 Rot= 0.999966 0.004425 -0.000049 0.007023 Ang= 0.95 deg. B after Tr= -0.029816 -0.206673 0.040672 Rot= 0.999911 0.012092 -0.002643 -0.004940 Ang= 1.53 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986375552 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000181379 0.000292077 -0.004691465 2 6 -0.000318198 -0.000467799 0.001209482 3 6 -0.000301277 -0.001777049 -0.000225757 4 6 0.000255369 0.001307681 -0.000326395 5 6 -0.000004212 -0.000278647 0.000012656 6 6 0.000004231 0.000240451 0.000021851 7 7 0.000045494 -0.000065291 0.000100909 8 6 -0.000040156 0.000371702 0.000040627 9 1 -0.000004453 -0.000123856 0.000015031 10 1 -0.001321219 0.000286990 0.002248756 11 1 0.001773575 -0.000245928 0.001766497 12 8 0.000007970 0.000654515 -0.000102263 13 1 -0.000247568 -0.000251501 -0.000070432 14 1 -0.000003805 -0.000059031 -0.000009216 15 1 -0.000027130 0.000115684 0.000009719 ------------------------------------------------------------------- Cartesian Forces: Max 0.004691465 RMS 0.000979793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003220721 RMS 0.000566273 Search for a local minimum. Step number 34 out of a maximum of 75 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 6 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 -1 -1 1 1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.04905 0.00014 0.00868 0.01055 0.01944 Eigenvalues --- 0.02143 0.02166 0.02246 0.02404 0.02473 Eigenvalues --- 0.02805 0.03764 0.09001 0.14467 0.15996 Eigenvalues --- 0.16001 0.16031 0.16501 0.22017 0.23233 Eigenvalues --- 0.23491 0.24657 0.25597 0.30546 0.34628 Eigenvalues --- 0.34964 0.35293 0.35392 0.39851 0.41929 Eigenvalues --- 0.44054 0.45240 0.46474 0.46729 0.49302 Eigenvalues --- 0.55898 0.56518 0.914301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.90472055D-02 EMin=-4.90470237D-02 I= 1 Eig= -4.90D-02 Dot1= -1.17D-05 I= 1 Stepn= -1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.17D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= -7.24D-06. Quartic linear search produced a step of -0.18894. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.05426181 RMS(Int)= 0.00109243 Iteration 2 RMS(Cart)= 0.00138639 RMS(Int)= 0.00013646 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00013645 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013645 Iteration 1 RMS(Cart)= 0.00001514 RMS(Int)= 0.00000935 Iteration 2 RMS(Cart)= 0.00000823 RMS(Int)= 0.00001045 Iteration 3 RMS(Cart)= 0.00000447 RMS(Int)= 0.00001180 Iteration 4 RMS(Cart)= 0.00000243 RMS(Int)= 0.00001268 Iteration 5 RMS(Cart)= 0.00000132 RMS(Int)= 0.00001320 Iteration 6 RMS(Cart)= 0.00000072 RMS(Int)= 0.00001349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58151 0.00065 -0.00027 -0.01821 -0.01848 2.56303 R2 1.90902 0.00011 -0.00019 -0.05493 -0.05512 1.85391 R3 1.90389 0.00053 -0.00021 -0.03773 -0.03794 1.86595 R4 2.84499 -0.00048 0.00000 -0.03565 -0.03565 2.80934 R5 2.31597 -0.00001 0.00007 0.01083 0.01090 2.32686 R6 2.64704 0.00010 0.00005 0.01480 0.01484 2.66188 R7 2.64502 0.00000 -0.00001 -0.00061 -0.00063 2.64440 R8 2.52629 0.00008 0.00001 0.00777 0.00778 2.53407 R9 2.05895 0.00004 0.00004 0.01339 0.01343 2.07238 R10 2.63935 0.00008 0.00003 0.01211 0.01214 2.65149 R11 2.62678 0.00000 0.00000 -0.00145 -0.00145 2.62533 R12 2.05200 0.00000 0.00000 0.00018 0.00018 2.05218 R13 2.52986 0.00008 -0.00003 -0.00823 -0.00826 2.52160 R14 2.05741 -0.00001 -0.00001 -0.00191 -0.00191 2.05550 R15 2.05050 0.00001 0.00000 0.00053 0.00053 2.05103 A1 2.05281 -0.00190 -0.00125 0.02483 0.02418 2.07699 A2 2.16181 -0.00160 -0.00012 -0.02352 -0.02304 2.13877 A3 2.03085 0.00322 0.00705 -0.00257 0.00509 2.03594 A4 2.04485 -0.00082 0.00001 -0.04572 -0.04575 1.99910 A5 2.12427 0.00034 0.00001 0.01166 0.01163 2.13590 A6 2.11403 0.00048 -0.00002 0.03418 0.03411 2.14814 A7 2.18386 -0.00044 0.00008 -0.02433 -0.02426 2.15960 A8 2.04930 0.00027 -0.00006 0.00964 0.00956 2.05886 A9 2.04989 0.00018 -0.00002 0.01453 0.01450 2.06439 A10 2.16796 -0.00013 0.00001 -0.00982 -0.00980 2.15816 A11 2.11544 -0.00019 0.00005 -0.01059 -0.01054 2.10490 A12 1.99949 0.00032 -0.00006 0.02034 0.02027 2.01976 A13 2.06718 0.00001 0.00001 0.00256 0.00257 2.06975 A14 2.10082 0.00003 0.00000 -0.00018 -0.00021 2.10061 A15 2.11517 -0.00003 -0.00001 -0.00243 -0.00247 2.11270 A16 2.15671 0.00006 0.00000 0.00819 0.00817 2.16488 A17 2.10306 -0.00002 0.00001 -0.00387 -0.00390 2.09916 A18 2.02341 -0.00004 -0.00001 -0.00426 -0.00430 2.01910 A19 2.04542 -0.00003 -0.00001 -0.00355 -0.00355 2.04187 A20 2.07915 -0.00009 0.00000 -0.01188 -0.01188 2.06727 A21 2.06873 0.00006 -0.00001 0.00820 0.00818 2.07691 A22 2.13530 0.00003 0.00001 0.00367 0.00367 2.13898 D1 3.05944 -0.00007 0.01474 -0.02045 -0.00569 3.05375 D2 -0.08973 -0.00040 0.01514 -0.00394 0.01104 -0.07869 D3 0.22063 0.00047 -0.01696 -0.01562 -0.03243 0.18821 D4 -2.92854 0.00014 -0.01656 0.00088 -0.01570 -2.94423 D5 0.08727 0.00044 0.00000 0.00000 0.00000 0.08727 D6 -3.03616 -0.00004 0.00006 0.01027 0.01028 -3.02588 D7 -3.04679 0.00076 -0.00040 -0.01630 -0.01675 -3.06355 D8 0.11296 0.00029 -0.00033 -0.00603 -0.00647 0.10649 D9 -3.11472 -0.00029 0.00005 0.00786 0.00785 -3.10688 D10 0.05453 -0.00045 -0.00004 0.01066 0.01058 0.06511 D11 0.00870 0.00018 -0.00002 -0.00246 -0.00251 0.00618 D12 -3.10523 0.00002 -0.00010 0.00034 0.00022 -3.10502 D13 3.11881 0.00026 -0.00006 -0.00612 -0.00633 3.11248 D14 -0.02420 0.00032 -0.00006 -0.01264 -0.01284 -0.03704 D15 -0.00604 -0.00017 -0.00001 0.00376 0.00379 -0.00225 D16 3.13413 -0.00011 0.00000 -0.00276 -0.00271 3.13142 D17 -0.00108 -0.00011 0.00002 -0.00013 -0.00012 -0.00120 D18 3.11450 0.00003 0.00010 -0.00318 -0.00314 3.11135 D19 0.01168 -0.00003 -0.00002 -0.00008 -0.00009 0.01159 D20 -3.13488 0.00001 -0.00002 0.01508 0.01508 -3.11980 D21 -3.13589 0.00006 -0.00004 -0.01081 -0.01087 3.13643 D22 0.00073 0.00010 -0.00004 0.00436 0.00430 0.00504 D23 -0.00333 0.00010 0.00002 -0.00258 -0.00258 -0.00590 D24 3.13974 0.00004 0.00002 0.00420 0.00418 -3.13927 D25 -3.13889 0.00001 0.00005 0.00823 0.00827 -3.13062 D26 0.00417 -0.00005 0.00004 0.01501 0.01502 0.01919 D27 -0.00940 0.00004 0.00000 0.00153 0.00153 -0.00787 D28 3.13695 0.00000 -0.00001 -0.01300 -0.01301 3.12394 Item Value Threshold Converged? Maximum Force 0.003221 0.000450 NO RMS Force 0.000565 0.000300 NO Maximum Displacement 0.216666 0.001800 NO RMS Displacement 0.054283 0.001200 NO Predicted change in Energy=-3.981766D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.059365 -0.024767 0.032918 2 6 0 -0.008767 0.076831 1.383688 3 6 0 1.309466 0.066898 2.070899 4 6 0 2.544654 0.063739 1.393795 5 6 0 2.546218 -0.020003 4.121066 6 6 0 3.717204 -0.029034 3.348140 7 7 0 3.732307 0.016038 2.014613 8 6 0 1.320002 0.025177 3.469592 9 1 0 0.375098 0.036784 4.003471 10 1 0 -0.772907 -0.099886 -0.481017 11 1 0 0.894793 -0.253692 -0.441054 12 8 0 -1.079785 0.159944 1.985493 13 1 0 2.581763 0.130058 0.299778 14 1 0 4.691260 -0.084510 3.829060 15 1 0 2.603506 -0.063576 5.204647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.356297 0.000000 3 C 2.392597 1.486639 0.000000 4 C 2.834868 2.553474 1.408605 0.000000 5 C 4.785124 3.745739 2.395891 2.728557 0.000000 6 C 4.936649 4.213447 2.727224 2.280997 1.403105 7 N 4.173641 3.794390 2.424028 1.340973 2.417696 8 C 3.660933 2.473720 1.399356 2.410434 1.389267 9 H 3.983561 2.648059 2.146808 3.393834 2.175044 10 H 0.981045 2.022934 3.297934 3.814172 5.674692 11 H 0.987419 2.062849 2.566055 2.487866 4.857443 12 O 2.268112 1.231324 2.392588 3.673680 4.212001 13 H 2.541195 2.808654 2.181650 1.096654 3.824399 14 H 5.989049 5.300577 3.814522 3.249678 2.165787 15 H 5.763761 4.630703 3.392925 3.813432 1.085969 6 7 8 9 10 6 C 0.000000 7 N 1.334375 0.000000 8 C 2.400889 2.817138 0.000000 9 H 3.406386 3.902159 1.085360 0.000000 10 H 5.901573 5.151559 4.472496 4.631114 0.000000 11 H 4.730166 3.762252 3.943568 4.484223 1.675254 12 O 4.990354 4.814332 2.824835 2.490801 2.499071 13 H 3.256847 2.068190 3.413322 4.312240 3.452003 14 H 1.087725 2.054731 3.392142 4.321387 6.959462 15 H 2.165210 3.384797 2.160017 2.533515 6.612734 11 12 13 14 15 11 H 0.000000 12 O 3.155659 0.000000 13 H 1.882010 4.031062 0.000000 14 H 5.716262 6.063288 4.117262 0.000000 15 H 5.901676 4.896892 4.908738 2.500279 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8615943 1.2529407 0.9474211 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 408.5303576803 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.75D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.025569 -0.004393 -0.000485 Rot= 1.000000 0.000467 -0.000801 -0.000135 Ang= 0.11 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.983704782 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.004395310 0.005634953 0.008349097 2 6 -0.011778320 -0.001130695 0.003380098 3 6 0.008115689 -0.001240813 0.002857098 4 6 -0.001522575 0.001925754 0.005196945 5 6 0.003074790 -0.000907793 -0.001173376 6 6 -0.002859311 -0.001073779 0.005940929 7 7 -0.004841980 0.000409583 -0.006841785 8 6 0.003609245 0.001406824 -0.001025842 9 1 -0.000031873 -0.000516192 -0.000567946 10 1 -0.026215361 -0.001512222 -0.012228585 11 1 0.015419576 -0.004701703 -0.008757509 12 8 0.008278059 0.000860539 -0.001979742 13 1 0.003236270 -0.000189435 0.006111806 14 1 0.000511604 0.000532847 0.000828145 15 1 0.000608878 0.000502131 -0.000089332 ------------------------------------------------------------------- Cartesian Forces: Max 0.026215361 RMS 0.006364324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028761674 RMS 0.006146998 Search for a local minimum. Step number 35 out of a maximum of 75 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 6 35 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 -1 -1 1 1 1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99514. Iteration 1 RMS(Cart)= 0.05262247 RMS(Int)= 0.00092189 Iteration 2 RMS(Cart)= 0.00194584 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000341 RMS(Int)= 0.00000020 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56303 0.01231 0.01839 0.00000 0.01839 2.58142 R2 1.85391 0.02876 0.05485 0.00000 0.05485 1.90876 R3 1.86595 0.01834 0.03776 0.00000 0.03776 1.90371 R4 2.80934 0.01397 0.03547 0.00000 0.03547 2.84482 R5 2.32686 -0.00811 -0.01085 0.00000 -0.01085 2.31602 R6 2.66188 -0.00426 -0.01477 0.00000 -0.01477 2.64711 R7 2.64440 0.00114 0.00062 0.00000 0.00062 2.64502 R8 2.53407 -0.00418 -0.00775 0.00000 -0.00775 2.52633 R9 2.07238 -0.00600 -0.01336 0.00000 -0.01336 2.05901 R10 2.65149 -0.00603 -0.01208 0.00000 -0.01208 2.63940 R11 2.62533 0.00049 0.00144 0.00000 0.00144 2.62678 R12 2.05218 -0.00008 -0.00018 0.00000 -0.00018 2.05200 R13 2.52160 0.00277 0.00822 0.00000 0.00822 2.52982 R14 2.05550 0.00080 0.00190 0.00000 0.00190 2.05741 R15 2.05103 -0.00026 -0.00053 0.00000 -0.00053 2.05050 A1 2.07699 -0.00426 -0.02406 0.00000 -0.02406 2.05293 A2 2.13877 0.00199 0.02293 0.00000 0.02293 2.16170 A3 2.03594 0.00211 -0.00507 0.00000 -0.00507 2.03088 A4 1.99910 0.01811 0.04553 0.00000 0.04553 2.04463 A5 2.13590 -0.00629 -0.01157 0.00000 -0.01157 2.12433 A6 2.14814 -0.01182 -0.03395 0.00000 -0.03395 2.11420 A7 2.15960 0.00983 0.02415 0.00000 0.02415 2.18375 A8 2.05886 -0.00460 -0.00951 0.00000 -0.00951 2.04935 A9 2.06439 -0.00520 -0.01443 0.00000 -0.01443 2.04996 A10 2.15816 0.00284 0.00975 0.00000 0.00975 2.16791 A11 2.10490 0.00214 0.01049 0.00000 0.01049 2.11539 A12 2.01976 -0.00498 -0.02017 0.00000 -0.02017 1.99959 A13 2.06975 -0.00098 -0.00256 0.00000 -0.00256 2.06719 A14 2.10061 -0.00013 0.00021 0.00000 0.00021 2.10082 A15 2.11270 0.00111 0.00245 0.00000 0.00245 2.11515 A16 2.16488 -0.00234 -0.00813 0.00000 -0.00813 2.15675 A17 2.09916 0.00065 0.00388 0.00000 0.00388 2.10304 A18 2.01910 0.00169 0.00428 0.00000 0.00428 2.02338 A19 2.04187 0.00175 0.00353 0.00000 0.00353 2.04540 A20 2.06727 0.00392 0.01182 0.00000 0.01182 2.07909 A21 2.07691 -0.00246 -0.00814 0.00000 -0.00814 2.06877 A22 2.13898 -0.00146 -0.00365 0.00000 -0.00365 2.13532 D1 3.05375 0.00061 0.00566 0.00000 0.00566 3.05941 D2 -0.07869 -0.00019 -0.01099 0.00000 -0.01099 -0.08968 D3 0.18821 0.00100 0.03227 0.00000 0.03227 0.22048 D4 -2.94423 0.00020 0.01562 0.00000 0.01562 -2.92861 D5 0.08727 0.00084 0.00000 0.00000 0.00000 0.08727 D6 -3.02588 0.00012 -0.01023 0.00000 -0.01023 -3.03611 D7 -3.06355 0.00169 0.01667 0.00000 0.01667 -3.04688 D8 0.10649 0.00096 0.00644 0.00000 0.00644 0.11293 D9 -3.10688 -0.00028 -0.00781 0.00000 -0.00781 -3.11468 D10 0.06511 -0.00021 -0.01053 0.00000 -0.01053 0.05458 D11 0.00618 0.00046 0.00250 0.00000 0.00250 0.00869 D12 -3.10502 0.00053 -0.00022 0.00000 -0.00022 -3.10523 D13 3.11248 0.00045 0.00630 0.00000 0.00630 3.11878 D14 -0.03704 0.00071 0.01277 0.00000 0.01277 -0.02426 D15 -0.00225 -0.00049 -0.00378 0.00000 -0.00378 -0.00603 D16 3.13142 -0.00023 0.00270 0.00000 0.00270 3.13412 D17 -0.00120 -0.00014 0.00012 0.00000 0.00012 -0.00109 D18 3.11135 -0.00010 0.00313 0.00000 0.00313 3.11448 D19 0.01159 0.00010 0.00009 0.00000 0.00009 0.01168 D20 -3.11980 -0.00050 -0.01501 0.00000 -0.01501 -3.13481 D21 3.13643 0.00047 0.01081 0.00000 0.01081 -3.13594 D22 0.00504 -0.00013 -0.00428 0.00000 -0.00428 0.00075 D23 -0.00590 0.00022 0.00256 0.00000 0.00256 -0.00334 D24 -3.13927 -0.00005 -0.00416 0.00000 -0.00416 3.13976 D25 -3.13062 -0.00014 -0.00823 0.00000 -0.00823 -3.13885 D26 0.01919 -0.00041 -0.01495 0.00000 -0.01495 0.00424 D27 -0.00787 -0.00017 -0.00152 0.00000 -0.00152 -0.00940 D28 3.12394 0.00040 0.01294 0.00000 0.01294 3.13689 Item Value Threshold Converged? Maximum Force 0.028762 0.000450 NO RMS Force 0.006193 0.000300 NO Maximum Displacement 0.215632 0.001800 NO RMS Displacement 0.054020 0.001200 NO Predicted change in Energy=-9.451519D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.005786 -0.018136 0.000636 2 6 0 0.001524 0.071194 1.363735 3 6 0 1.337654 0.058132 2.057169 4 6 0 2.580745 0.061732 1.411470 5 6 0 2.551303 -0.022458 4.132178 6 6 0 3.730023 -0.026366 3.382906 7 7 0 3.757100 0.020200 2.045265 8 6 0 1.337348 0.018426 3.456290 9 1 0 0.384115 0.022132 3.974682 10 1 0 -0.887015 -0.083394 -0.467222 11 1 0 0.815115 -0.272565 -0.542600 12 8 0 -1.041691 0.166245 1.999917 13 1 0 2.652908 0.125574 0.326157 14 1 0 4.699093 -0.064229 3.877686 15 1 0 2.590169 -0.056486 5.216821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366030 0.000000 3 C 2.451330 1.505411 0.000000 4 C 2.937217 2.579680 1.400790 0.000000 5 C 4.852764 3.764893 2.405224 2.722169 0.000000 6 C 5.030881 4.241258 2.736448 2.283673 1.396712 7 N 4.272509 3.817255 2.419772 1.336874 2.410596 8 C 3.703504 2.483142 1.399685 2.393574 1.390030 9 H 3.992217 2.639285 2.141819 3.375915 2.173361 10 H 1.010070 2.041030 3.367748 3.946632 5.742841 11 H 1.007399 2.101003 2.672303 2.654730 4.993040 12 O 2.264581 1.225585 2.382488 3.671407 4.182314 13 H 2.670931 2.847694 2.175050 1.089582 3.810254 14 H 6.087756 5.329675 3.824726 3.253534 2.163218 15 H 5.821434 4.643668 3.400784 3.807198 1.085872 6 7 8 9 10 6 C 0.000000 7 N 1.338725 0.000000 8 C 2.394220 2.801106 0.000000 9 H 3.398184 3.885831 1.085079 0.000000 10 H 6.011969 5.281205 4.511331 4.621409 0.000000 11 H 4.895600 3.929126 4.043331 4.547355 1.714267 12 O 4.971822 4.801226 2.793331 2.439956 2.484556 13 H 3.244530 2.045892 3.397044 4.297657 3.633754 14 H 1.088732 2.062097 3.389061 4.316932 7.076948 15 H 2.159496 3.380292 2.162092 2.532936 6.663323 11 12 13 14 15 11 H 0.000000 12 O 3.178784 0.000000 13 H 2.071410 4.056252 0.000000 14 H 5.887921 6.044479 4.103201 0.000000 15 H 6.030625 4.856798 4.894453 2.498180 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8913919 1.2313702 0.9368123 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1929449987 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 off. 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 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.000130 -0.000018 0.000004 Rot= 1.000000 0.000002 -0.000004 0.000000 Ang= 0.00 deg. B after Tr= 0.025439 0.004367 0.000533 Rot= 1.000000 -0.000465 0.000797 0.000134 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986375610 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000204831 0.000316457 -0.004635914 2 6 -0.000370531 -0.000470607 0.001221673 3 6 -0.000262007 -0.001774719 -0.000213729 4 6 0.000243950 0.001310378 -0.000300887 5 6 0.000011119 -0.000281585 0.000006805 6 6 -0.000010482 0.000233988 0.000050200 7 7 0.000021971 -0.000063125 0.000066877 8 6 -0.000022375 0.000376790 0.000035580 9 1 -0.000004639 -0.000125769 0.000012166 10 1 -0.001435350 0.000280642 0.002192590 11 1 0.001833705 -0.000267278 0.001714160 12 8 0.000048789 0.000654973 -0.000112896 13 1 -0.000233522 -0.000251621 -0.000040712 14 1 -0.000001412 -0.000056105 -0.000005170 15 1 -0.000024048 0.000117581 0.000009257 ------------------------------------------------------------------- Cartesian Forces: Max 0.004635914 RMS 0.000975496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003216179 RMS 0.000564216 Search for a local minimum. Step number 36 out of a maximum of 75 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 6 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 -1 -1 1 1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00009 0.01035 0.01492 0.01926 0.02114 Eigenvalues --- 0.02178 0.02216 0.02312 0.02440 0.02753 Eigenvalues --- 0.03875 0.07382 0.15897 0.15997 0.16000 Eigenvalues --- 0.16328 0.16568 0.22021 0.23233 0.23463 Eigenvalues --- 0.24604 0.25040 0.30375 0.34647 0.34963 Eigenvalues --- 0.35293 0.35390 0.36933 0.40439 0.44016 Eigenvalues --- 0.44337 0.44963 0.46562 0.48188 0.49193 Eigenvalues --- 0.56178 0.56544 0.916161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.43300862D-04 EMin= 8.91644633D-05 Quartic linear search produced a step of -0.00840. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.385 Iteration 1 RMS(Cart)= 0.04550397 RMS(Int)= 0.00436116 Iteration 2 RMS(Cart)= 0.00346127 RMS(Int)= 0.00223256 Iteration 3 RMS(Cart)= 0.00002702 RMS(Int)= 0.00223240 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00223240 Iteration 1 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58142 0.00070 0.00000 -0.00181 -0.00181 2.57961 R2 1.90876 0.00024 0.00000 -0.00118 -0.00118 1.90758 R3 1.90371 0.00061 0.00000 -0.00124 -0.00124 1.90247 R4 2.84482 -0.00042 0.00000 0.00058 0.00058 2.84540 R5 2.31602 -0.00005 0.00000 -0.00029 -0.00029 2.31573 R6 2.64711 0.00008 0.00000 -0.00056 -0.00054 2.64656 R7 2.64502 0.00000 0.00000 -0.00033 -0.00033 2.64470 R8 2.52633 0.00006 0.00000 0.00017 0.00018 2.52650 R9 2.05901 0.00001 0.00000 -0.00023 -0.00023 2.05878 R10 2.63940 0.00006 0.00000 0.00021 0.00019 2.63960 R11 2.62678 0.00000 0.00000 0.00001 0.00000 2.62678 R12 2.05200 0.00000 0.00000 -0.00001 -0.00001 2.05199 R13 2.52982 0.00010 0.00000 -0.00027 -0.00027 2.52955 R14 2.05741 0.00000 0.00000 0.00003 0.00003 2.05743 R15 2.05050 0.00001 0.00000 0.00002 0.00002 2.05052 A1 2.05293 -0.00191 0.00000 -0.02030 -0.02984 2.02309 A2 2.16170 -0.00158 0.00000 -0.02722 -0.03656 2.12514 A3 2.03088 0.00322 0.00000 -0.01956 -0.03057 2.00031 A4 2.04463 -0.00074 0.00000 -0.00079 -0.00089 2.04374 A5 2.12433 0.00032 0.00000 0.00063 0.00053 2.12486 A6 2.11420 0.00042 0.00000 -0.00002 -0.00012 2.11408 A7 2.18375 -0.00040 0.00000 -0.00142 -0.00150 2.18225 A8 2.04935 0.00026 0.00000 0.00064 0.00057 2.04991 A9 2.04996 0.00015 0.00000 0.00048 0.00047 2.05042 A10 2.16791 -0.00011 0.00000 0.00011 0.00009 2.16800 A11 2.11539 -0.00018 0.00000 -0.00131 -0.00140 2.11400 A12 1.99959 0.00029 0.00000 0.00072 0.00063 2.00022 A13 2.06719 0.00000 0.00000 0.00015 0.00013 2.06733 A14 2.10082 0.00003 0.00000 -0.00041 -0.00041 2.10041 A15 2.11515 -0.00003 0.00000 0.00023 0.00023 2.11539 A16 2.15675 0.00005 0.00000 0.00011 0.00010 2.15685 A17 2.10304 -0.00002 0.00000 -0.00031 -0.00030 2.10274 A18 2.02338 -0.00003 0.00000 0.00020 0.00020 2.02359 A19 2.04540 -0.00002 0.00000 -0.00041 -0.00039 2.04501 A20 2.07909 -0.00007 0.00000 -0.00054 -0.00052 2.07857 A21 2.06877 0.00005 0.00000 0.00050 0.00049 2.06926 A22 2.13532 0.00002 0.00000 0.00004 0.00004 2.13536 D1 3.05941 -0.00006 0.00000 -0.05884 -0.05636 3.00305 D2 -0.08968 -0.00040 0.00000 -0.08516 -0.08270 -0.17237 D3 0.22048 0.00047 0.00000 0.20705 0.20458 0.42506 D4 -2.92861 0.00014 0.00000 0.18072 0.17825 -2.75036 D5 0.08727 0.00044 0.00000 0.00000 0.00000 0.08727 D6 -3.03611 -0.00004 0.00000 0.02007 0.02006 -3.01605 D7 -3.04688 0.00077 0.00000 0.02616 0.02616 -3.02072 D8 0.11293 0.00029 0.00000 0.04623 0.04622 0.15915 D9 -3.11468 -0.00029 0.00000 0.02604 0.02603 -3.08865 D10 0.05458 -0.00045 0.00000 0.04844 0.04843 0.10301 D11 0.00869 0.00018 0.00000 0.00597 0.00597 0.01466 D12 -3.10523 0.00002 0.00000 0.02837 0.02836 -3.07687 D13 3.11878 0.00026 0.00000 -0.02033 -0.02034 3.09843 D14 -0.02426 0.00032 0.00000 -0.01996 -0.01997 -0.04424 D15 -0.00603 -0.00017 0.00000 -0.00181 -0.00181 -0.00783 D16 3.13412 -0.00011 0.00000 -0.00144 -0.00144 3.13268 D17 -0.00109 -0.00011 0.00000 -0.00279 -0.00279 -0.00387 D18 3.11448 0.00003 0.00000 -0.02388 -0.02390 3.09058 D19 0.01168 -0.00003 0.00000 0.00851 0.00851 0.02019 D20 -3.13481 0.00001 0.00000 0.00941 0.00941 -3.12540 D21 -3.13594 0.00006 0.00000 0.00333 0.00334 -3.13261 D22 0.00075 0.00010 0.00000 0.00424 0.00424 0.00500 D23 -0.00334 0.00010 0.00000 -0.00486 -0.00486 -0.00820 D24 3.13976 0.00004 0.00000 -0.00524 -0.00524 3.13451 D25 -3.13885 0.00001 0.00000 0.00036 0.00036 -3.13849 D26 0.00424 -0.00005 0.00000 -0.00002 -0.00002 0.00422 D27 -0.00940 0.00004 0.00000 -0.00466 -0.00466 -0.01406 D28 3.13689 0.00000 0.00000 -0.00553 -0.00553 3.13136 Item Value Threshold Converged? Maximum Force 0.003216 0.000450 NO RMS Force 0.000563 0.000300 NO Maximum Displacement 0.258213 0.001800 NO RMS Displacement 0.046024 0.001200 NO Predicted change in Energy=-1.533610D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.017476 0.004832 -0.007263 2 6 0 0.006432 0.092390 1.354952 3 6 0 1.340381 0.088224 2.053347 4 6 0 2.584520 0.101750 1.410430 5 6 0 2.549035 -0.036405 4.128496 6 6 0 3.729200 -0.036374 3.381302 7 7 0 3.759527 0.039306 2.045208 8 6 0 1.336528 0.021872 3.451280 9 1 0 0.382293 0.018883 3.967852 10 1 0 -0.882149 -0.116206 -0.448861 11 1 0 0.788139 -0.409205 -0.505445 12 8 0 -1.038271 0.206317 1.985266 13 1 0 2.658441 0.212498 0.329141 14 1 0 4.696675 -0.096287 3.877056 15 1 0 2.585951 -0.091593 5.212331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.365071 0.000000 3 C 2.450132 1.505720 0.000000 4 C 2.934103 2.578701 1.400502 0.000000 5 C 4.849226 3.764832 2.404707 2.721805 0.000000 6 C 5.026029 4.240480 2.735954 2.283354 1.396814 7 N 4.268111 3.816411 2.419654 1.336968 2.410625 8 C 3.701583 2.483691 1.399513 2.393519 1.390032 9 H 3.991845 2.640818 2.141978 3.375955 2.173392 10 H 1.009448 2.021592 3.352981 3.939831 5.721153 11 H 1.006744 2.079361 2.664550 2.675563 4.971231 12 O 2.263928 1.225430 2.382555 3.669602 4.185822 13 H 2.670391 2.846027 2.173848 1.089457 3.809071 14 H 6.082192 5.328694 3.824221 3.253407 2.163138 15 H 5.818121 4.644044 3.400435 3.806814 1.085868 6 7 8 9 10 6 C 0.000000 7 N 1.338579 0.000000 8 C 2.394403 2.801476 0.000000 9 H 3.398364 3.886218 1.085090 0.000000 10 H 5.995087 5.271596 4.489176 4.596131 0.000000 11 H 4.888317 3.941591 4.017740 4.512024 1.696736 12 O 4.973590 4.801078 2.796943 2.446177 2.460360 13 H 3.244094 2.046283 3.395814 4.296342 3.639934 14 H 1.088747 2.062110 3.389075 4.316873 7.059549 15 H 2.159337 3.380102 2.162228 2.533188 6.639083 11 12 13 14 15 11 H 0.000000 12 O 3.149331 0.000000 13 H 2.140346 4.050737 0.000000 14 H 5.880552 6.046490 4.103346 0.000000 15 H 6.002164 4.861860 4.893187 2.497626 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8947188 1.2311515 0.9380728 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.3080621263 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.68D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.012538 0.054574 -0.014098 Rot= 0.999995 -0.002518 0.001027 0.001378 Ang= -0.35 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986348943 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000071451 -0.001429405 -0.007674603 2 6 -0.000045341 0.002467756 0.006515723 3 6 -0.000999712 -0.003989524 -0.000070228 4 6 0.000547913 0.002883969 -0.001196899 5 6 -0.000055159 -0.000373239 0.000141026 6 6 0.000012912 -0.000026989 0.000106724 7 7 0.000097412 0.000121790 0.000360708 8 6 0.000110010 0.000452122 0.000283339 9 1 -0.000017066 -0.000224202 0.000070181 10 1 -0.003153620 0.000709309 0.001155596 11 1 0.004179149 -0.000183751 0.000525514 12 8 0.000090712 0.000462804 0.000012454 13 1 -0.000795880 -0.001120562 -0.000268432 14 1 0.000005352 0.000048568 0.000009662 15 1 -0.000048134 0.000201356 0.000029232 ------------------------------------------------------------------- Cartesian Forces: Max 0.007674603 RMS 0.001937554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006044490 RMS 0.001155588 Search for a local minimum. Step number 37 out of a maximum of 75 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 6 35 37 36 DE= 2.67D-05 DEPred=-1.53D-04 R=-1.74D-01 Trust test=-1.74D-01 RLast= 3.09D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 -1 -1 1 1 1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.49346. Iteration 1 RMS(Cart)= 0.02277782 RMS(Int)= 0.00107872 Iteration 2 RMS(Cart)= 0.00082672 RMS(Int)= 0.00055946 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00055946 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57961 0.00604 0.00089 0.00000 0.00089 2.58050 R2 1.90758 0.00222 0.00058 0.00000 0.00058 1.90816 R3 1.90247 0.00301 0.00061 0.00000 0.00061 1.90308 R4 2.84540 -0.00125 -0.00029 0.00000 -0.00029 2.84511 R5 2.31573 -0.00003 0.00014 0.00000 0.00014 2.31587 R6 2.64656 0.00014 0.00027 0.00000 0.00026 2.64683 R7 2.64470 0.00027 0.00016 0.00000 0.00016 2.64485 R8 2.52650 0.00035 -0.00009 0.00000 -0.00009 2.52641 R9 2.05878 0.00010 0.00012 0.00000 0.00012 2.05889 R10 2.63960 0.00022 -0.00009 0.00000 -0.00009 2.63951 R11 2.62678 -0.00003 0.00000 0.00000 0.00000 2.62678 R12 2.05199 0.00002 0.00000 0.00000 0.00000 2.05200 R13 2.52955 0.00037 0.00014 0.00000 0.00014 2.52969 R14 2.05743 0.00001 -0.00001 0.00000 -0.00001 2.05742 R15 2.05052 0.00005 -0.00001 0.00000 -0.00001 2.05051 A1 2.02309 -0.00176 0.01472 0.00000 0.01720 2.04029 A2 2.12514 -0.00178 0.01804 0.00000 0.02049 2.14563 A3 2.00031 0.00334 0.01508 0.00000 0.01778 2.01809 A4 2.04374 -0.00188 0.00044 0.00000 0.00046 2.04421 A5 2.12486 0.00103 -0.00026 0.00000 -0.00023 2.12462 A6 2.11408 0.00085 0.00006 0.00000 0.00009 2.11416 A7 2.18225 -0.00171 0.00074 0.00000 0.00076 2.18301 A8 2.04991 0.00119 -0.00028 0.00000 -0.00026 2.04965 A9 2.05042 0.00054 -0.00023 0.00000 -0.00023 2.05020 A10 2.16800 -0.00050 -0.00004 0.00000 -0.00004 2.16796 A11 2.11400 -0.00053 0.00069 0.00000 0.00071 2.11471 A12 2.00022 0.00105 -0.00031 0.00000 -0.00029 1.99993 A13 2.06733 -0.00006 -0.00007 0.00000 -0.00006 2.06727 A14 2.10041 0.00009 0.00020 0.00000 0.00020 2.10061 A15 2.11539 -0.00002 -0.00011 0.00000 -0.00012 2.11527 A16 2.15685 0.00017 -0.00005 0.00000 -0.00005 2.15680 A17 2.10274 -0.00009 0.00015 0.00000 0.00015 2.10289 A18 2.02359 -0.00008 -0.00010 0.00000 -0.00010 2.02349 A19 2.04501 0.00005 0.00019 0.00000 0.00019 2.04520 A20 2.07857 -0.00020 0.00026 0.00000 0.00025 2.07882 A21 2.06926 0.00017 -0.00024 0.00000 -0.00024 2.06902 A22 2.13536 0.00003 -0.00002 0.00000 -0.00002 2.13534 D1 3.00305 -0.00004 0.02781 0.00000 0.02734 3.03039 D2 -0.17237 0.00018 0.04081 0.00000 0.04033 -0.13204 D3 0.42506 -0.00071 -0.10095 0.00000 -0.10048 0.32458 D4 -2.75036 -0.00049 -0.08796 0.00000 -0.08748 -2.83785 D5 0.08727 0.00095 0.00000 0.00000 0.00000 0.08727 D6 -3.01605 0.00014 -0.00990 0.00000 -0.00990 -3.02595 D7 -3.02072 0.00072 -0.01291 0.00000 -0.01291 -3.03363 D8 0.15915 -0.00008 -0.02281 0.00000 -0.02281 0.13635 D9 -3.08865 -0.00058 -0.01285 0.00000 -0.01285 -3.10149 D10 0.10301 -0.00123 -0.02390 0.00000 -0.02389 0.07912 D11 0.01466 0.00023 -0.00295 0.00000 -0.00295 0.01171 D12 -3.07687 -0.00041 -0.01400 0.00000 -0.01399 -3.09086 D13 3.09843 0.00048 0.01004 0.00000 0.01004 3.10848 D14 -0.04424 0.00053 0.00986 0.00000 0.00986 -0.03438 D15 -0.00783 -0.00021 0.00089 0.00000 0.00089 -0.00694 D16 3.13268 -0.00016 0.00071 0.00000 0.00071 3.13339 D17 -0.00387 -0.00016 0.00137 0.00000 0.00137 -0.00250 D18 3.09058 0.00042 0.01179 0.00000 0.01180 3.10238 D19 0.02019 -0.00004 -0.00420 0.00000 -0.00420 0.01599 D20 -3.12540 -0.00008 -0.00465 0.00000 -0.00465 -3.13004 D21 -3.13261 0.00012 -0.00165 0.00000 -0.00165 -3.13425 D22 0.00500 0.00008 -0.00209 0.00000 -0.00209 0.00290 D23 -0.00820 0.00011 0.00240 0.00000 0.00240 -0.00580 D24 3.13451 0.00007 0.00259 0.00000 0.00259 3.13710 D25 -3.13849 -0.00005 -0.00018 0.00000 -0.00018 -3.13867 D26 0.00422 -0.00009 0.00001 0.00000 0.00001 0.00423 D27 -0.01406 0.00006 0.00230 0.00000 0.00230 -0.01176 D28 3.13136 0.00009 0.00273 0.00000 0.00273 3.13409 Item Value Threshold Converged? Maximum Force 0.006044 0.000450 NO RMS Force 0.001151 0.000300 NO Maximum Displacement 0.126503 0.001800 NO RMS Displacement 0.022839 0.001200 NO Predicted change in Energy=-7.896992D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.010998 -0.006335 -0.002805 2 6 0 0.003625 0.082065 1.359855 3 6 0 1.338809 0.073454 2.055517 4 6 0 2.582313 0.082064 1.410985 5 6 0 2.550297 -0.029545 4.130491 6 6 0 3.729629 -0.031473 3.382073 7 7 0 3.758108 0.029882 2.045131 8 6 0 1.336952 0.020208 3.454099 9 1 0 0.383303 0.020539 3.971748 10 1 0 -0.884738 -0.100127 -0.459386 11 1 0 0.803594 -0.342263 -0.525421 12 8 0 -1.040224 0.186696 1.993335 13 1 0 2.655143 0.169713 0.327443 14 1 0 4.697997 -0.080552 3.877257 15 1 0 2.588370 -0.074324 5.214769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.365544 0.000000 3 C 2.450742 1.505568 0.000000 4 C 2.935691 2.579195 1.400642 0.000000 5 C 4.851053 3.764893 2.404960 2.721983 0.000000 6 C 5.028543 4.240914 2.736198 2.283508 1.396766 7 N 4.270385 3.816866 2.419714 1.336921 2.410615 8 C 3.702572 2.483433 1.399596 2.393546 1.390032 9 H 3.992042 2.640061 2.141900 3.375935 2.173379 10 H 1.009755 2.032737 3.361402 3.943593 5.733360 11 H 1.007067 2.091475 2.668429 2.663374 4.982597 12 O 2.264266 1.225507 2.382539 3.670539 4.184022 13 H 2.670498 2.846771 2.174452 1.089519 3.809707 14 H 6.085092 5.329248 3.824474 3.253469 2.163179 15 H 5.819841 4.643891 3.400605 3.807002 1.085870 6 7 8 9 10 6 C 0.000000 7 N 1.338652 0.000000 8 C 2.394318 2.801300 0.000000 9 H 3.398282 3.886033 1.085084 0.000000 10 H 6.004489 5.276886 4.501749 4.610578 0.000000 11 H 4.891500 3.933876 4.031430 4.531313 1.706885 12 O 4.972694 4.801174 2.795088 2.442981 2.474325 13 H 3.244342 2.046103 3.396462 4.297030 3.636299 14 H 1.088739 2.062104 3.389076 4.316913 7.069214 15 H 2.159417 3.380200 2.162162 2.533066 6.652757 11 12 13 14 15 11 H 0.000000 12 O 3.166006 0.000000 13 H 2.101839 4.053545 0.000000 14 H 5.883743 6.045475 4.103299 0.000000 15 H 6.017225 4.859266 4.893870 2.497899 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8928347 1.2312801 0.9373983 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.2458841997 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 off. 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-13362/138611/Gau-16077.chk" B after Tr= 0.005455 0.027879 -0.006312 Rot= 0.999999 -0.001284 0.000452 0.000710 Ang= -0.18 deg. B after Tr= -0.006994 -0.026661 0.007934 Rot= 0.999999 0.001230 -0.000574 -0.000671 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986424305 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000227204 -0.000309979 -0.005983746 2 6 -0.000232841 0.000820754 0.003558964 3 6 -0.000606198 -0.002884838 -0.000159776 4 6 0.000385659 0.002086622 -0.000718467 5 6 -0.000015602 -0.000328550 0.000066097 6 6 -0.000001151 0.000106184 0.000082629 7 7 0.000059006 0.000024172 0.000198281 8 6 0.000036528 0.000418791 0.000151285 9 1 -0.000010895 -0.000175231 0.000037807 10 1 -0.002199021 0.000385103 0.001751086 11 1 0.002840221 -0.000243435 0.001189561 12 8 0.000048770 0.000592980 -0.000048088 13 1 -0.000496883 -0.000650276 -0.000144783 14 1 0.000001727 -0.000002032 0.000000509 15 1 -0.000036526 0.000159736 0.000018640 ------------------------------------------------------------------- Cartesian Forces: Max 0.005983746 RMS 0.001351155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003266405 RMS 0.000775372 Search for a local minimum. Step number 38 out of a maximum of 75 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 6 35 34 37 36 38 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 -1 -1 1 1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00165 0.01165 0.01309 0.01936 0.02140 Eigenvalues --- 0.02176 0.02252 0.02314 0.02449 0.02783 Eigenvalues --- 0.03831 0.09173 0.15450 0.15997 0.16000 Eigenvalues --- 0.16057 0.16532 0.22019 0.23233 0.23470 Eigenvalues --- 0.24633 0.25035 0.30467 0.34675 0.34963 Eigenvalues --- 0.35293 0.35392 0.40033 0.42143 0.44047 Eigenvalues --- 0.44821 0.46312 0.46566 0.48493 0.50707 Eigenvalues --- 0.56208 0.56532 0.916961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.23117925D-04 EMin= 1.65036384D-03 Quartic linear search produced a step of -0.00413. Iteration 1 RMS(Cart)= 0.01612771 RMS(Int)= 0.00035842 Iteration 2 RMS(Cart)= 0.00030148 RMS(Int)= 0.00012523 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00012523 Iteration 1 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58050 0.00305 0.00000 0.00895 0.00895 2.58946 R2 1.90816 0.00112 0.00000 0.00448 0.00448 1.91264 R3 1.90308 0.00170 0.00000 0.00520 0.00520 1.90828 R4 2.84511 -0.00081 0.00000 -0.00197 -0.00198 2.84313 R5 2.31587 -0.00001 0.00000 -0.00076 -0.00076 2.31511 R6 2.64683 0.00011 0.00000 -0.00036 -0.00036 2.64647 R7 2.64485 0.00012 0.00000 0.00038 0.00038 2.64524 R8 2.52641 0.00019 0.00000 0.00070 0.00070 2.52712 R9 2.05889 0.00006 0.00000 -0.00017 -0.00017 2.05872 R10 2.63951 0.00013 0.00000 0.00055 0.00055 2.64006 R11 2.62678 -0.00001 0.00000 -0.00004 -0.00004 2.62674 R12 2.05200 0.00001 0.00000 0.00002 0.00002 2.05202 R13 2.52969 0.00023 0.00000 0.00025 0.00025 2.52994 R14 2.05742 0.00000 0.00000 0.00009 0.00009 2.05751 R15 2.05051 0.00003 0.00000 0.00014 0.00014 2.05065 A1 2.04029 -0.00191 0.00005 -0.00631 -0.00681 2.03349 A2 2.14563 -0.00175 0.00007 -0.02158 -0.02205 2.12358 A3 2.01809 0.00327 0.00005 0.00575 0.00519 2.02328 A4 2.04421 -0.00130 0.00000 -0.00499 -0.00501 2.03920 A5 2.12462 0.00066 0.00000 0.00305 0.00302 2.12765 A6 2.11416 0.00064 0.00000 0.00172 0.00170 2.11587 A7 2.18301 -0.00101 0.00000 -0.00535 -0.00536 2.17764 A8 2.04965 0.00069 0.00000 0.00348 0.00346 2.05311 A9 2.05020 0.00033 0.00000 0.00164 0.00163 2.05183 A10 2.16796 -0.00029 0.00000 -0.00135 -0.00135 2.16661 A11 2.11471 -0.00035 0.00000 -0.00286 -0.00286 2.11185 A12 1.99993 0.00065 0.00000 0.00413 0.00413 2.00405 A13 2.06727 -0.00003 0.00000 -0.00029 -0.00030 2.06697 A14 2.10061 0.00005 0.00000 -0.00010 -0.00010 2.10051 A15 2.11527 -0.00003 0.00000 0.00036 0.00036 2.11563 A16 2.15680 0.00011 0.00000 0.00046 0.00046 2.15726 A17 2.10289 -0.00005 0.00000 -0.00063 -0.00063 2.10226 A18 2.02349 -0.00006 0.00000 0.00018 0.00018 2.02366 A19 2.04520 0.00001 0.00000 0.00020 0.00020 2.04540 A20 2.07882 -0.00013 0.00000 -0.00071 -0.00071 2.07811 A21 2.06902 0.00010 0.00000 0.00076 0.00076 2.06978 A22 2.13534 0.00003 0.00000 -0.00005 -0.00005 2.13529 D1 3.03039 -0.00017 0.00012 -0.00333 -0.00309 3.02730 D2 -0.13204 -0.00024 0.00018 -0.01535 -0.01506 -0.14710 D3 0.32458 0.00003 -0.00043 0.05280 0.05225 0.37683 D4 -2.83785 -0.00003 -0.00038 0.04078 0.04028 -2.79757 D5 0.08727 0.00072 0.00000 0.00000 0.00000 0.08727 D6 -3.02595 0.00007 -0.00004 0.01004 0.01000 -3.01595 D7 -3.03363 0.00078 -0.00005 0.01192 0.01187 -3.02176 D8 0.13635 0.00014 -0.00010 0.02196 0.02186 0.15821 D9 -3.10149 -0.00044 -0.00005 0.01291 0.01283 -3.08866 D10 0.07912 -0.00082 -0.00010 0.01545 0.01534 0.09445 D11 0.01171 0.00022 -0.00001 0.00289 0.00287 0.01458 D12 -3.09086 -0.00017 -0.00006 0.00543 0.00538 -3.08549 D13 3.10848 0.00038 0.00004 -0.00990 -0.00989 3.09859 D14 -0.03438 0.00043 0.00004 -0.01126 -0.01124 -0.04562 D15 -0.00694 -0.00019 0.00000 -0.00051 -0.00051 -0.00745 D16 3.13339 -0.00014 0.00000 -0.00188 -0.00186 3.13153 D17 -0.00250 -0.00014 0.00001 -0.00160 -0.00159 -0.00409 D18 3.10238 0.00020 0.00005 -0.00413 -0.00409 3.09829 D19 0.01599 -0.00003 -0.00002 0.00433 0.00431 0.02030 D20 -3.13004 -0.00004 -0.00002 0.00590 0.00588 -3.12416 D21 -3.13425 0.00009 -0.00001 -0.00022 -0.00023 -3.13449 D22 0.00290 0.00009 -0.00001 0.00135 0.00134 0.00424 D23 -0.00580 0.00011 0.00001 -0.00281 -0.00281 -0.00861 D24 3.13710 0.00005 0.00001 -0.00140 -0.00140 3.13570 D25 -3.13867 -0.00002 0.00000 0.00178 0.00178 -3.13689 D26 0.00423 -0.00007 0.00000 0.00319 0.00319 0.00742 D27 -0.01176 0.00004 0.00001 -0.00211 -0.00210 -0.01385 D28 3.13409 0.00005 0.00001 -0.00361 -0.00360 3.13049 Item Value Threshold Converged? Maximum Force 0.003266 0.000450 NO RMS Force 0.000770 0.000300 NO Maximum Displacement 0.079932 0.001800 NO RMS Displacement 0.016144 0.001200 NO Predicted change in Energy=-6.203801D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.020305 -0.005415 -0.006967 2 6 0 0.002726 0.086572 1.360111 3 6 0 1.335492 0.084763 2.058192 4 6 0 2.576722 0.096863 1.409755 5 6 0 2.550756 -0.033250 4.129756 6 6 0 3.728247 -0.035041 3.377905 7 7 0 3.753959 0.036544 2.041282 8 6 0 1.335891 0.022339 3.456599 9 1 0 0.383461 0.021651 3.976640 10 1 0 -0.876775 -0.106964 -0.464500 11 1 0 0.814176 -0.384561 -0.502700 12 8 0 -1.043035 0.200754 1.987984 13 1 0 2.643150 0.196715 0.326946 14 1 0 4.697405 -0.094117 3.870548 15 1 0 2.591697 -0.086854 5.213540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.370282 0.000000 3 C 2.450047 1.504522 0.000000 4 C 2.924522 2.574496 1.400453 0.000000 5 C 4.849375 3.765336 2.404615 2.723235 0.000000 6 C 5.020664 4.238607 2.735191 2.284080 1.397057 7 N 4.258786 3.812906 2.419007 1.337293 2.411285 8 C 3.705108 2.485300 1.399799 2.394741 1.390010 9 H 4.000217 2.644882 2.142612 3.377121 2.173390 10 H 1.012127 2.034744 3.360783 3.934593 5.732416 11 H 1.009818 2.085781 2.655222 2.644962 4.959716 12 O 2.270028 1.225103 2.382388 3.667122 4.190141 13 H 2.651730 2.837499 2.172490 1.089430 3.810877 14 H 6.076039 5.326815 3.823492 3.254116 2.163099 15 H 5.819999 4.645618 3.400548 3.808248 1.085881 6 7 8 9 10 6 C 0.000000 7 N 1.338785 0.000000 8 C 2.394338 2.801853 0.000000 9 H 3.398425 3.886656 1.085157 0.000000 10 H 5.997956 5.267185 4.504179 4.618275 0.000000 11 H 4.865498 3.910435 4.014200 4.518297 1.714011 12 O 4.975200 4.800100 2.801420 2.453920 2.477299 13 H 3.246458 2.049024 3.396182 4.296173 3.620563 14 H 1.088786 2.062372 3.388908 4.316801 7.061465 15 H 2.159627 3.380726 2.162363 2.533377 6.653634 11 12 13 14 15 11 H 0.000000 12 O 3.161539 0.000000 13 H 2.090775 4.043145 0.000000 14 H 5.855692 6.048442 4.106295 0.000000 15 H 5.993631 4.868081 4.895085 2.497537 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8847232 1.2328388 0.9382969 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.2183995714 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.67D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.000215 0.013732 -0.003878 Rot= 1.000000 -0.000447 0.000206 0.000364 Ang= -0.07 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986483617 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000602954 -0.001264268 -0.003724571 2 6 -0.000592139 0.002364293 0.001325607 3 6 -0.000610146 -0.003999899 -0.000156340 4 6 0.000741541 0.002212680 0.000047584 5 6 0.000045909 -0.000504472 -0.000096344 6 6 -0.000102626 0.000040845 -0.000024624 7 7 -0.000053732 0.000158710 -0.000017734 8 6 0.000000552 0.000735160 -0.000025699 9 1 -0.000011151 -0.000314681 0.000002298 10 1 -0.000119386 0.000163518 0.002058132 11 1 0.000148497 0.000498622 0.001066754 12 8 0.000052614 0.000243389 -0.000383897 13 1 -0.000059035 -0.000694699 -0.000026234 14 1 -0.000001024 0.000101474 -0.000053888 15 1 -0.000042827 0.000259327 0.000008956 ------------------------------------------------------------------- Cartesian Forces: Max 0.003999899 RMS 0.001083077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002001780 RMS 0.000466949 Search for a local minimum. Step number 39 out of a maximum of 75 on scan point 2 out of 73 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 3 4 5 7 8 6 35 34 37 36 38 39 DE= -5.93D-05 DEPred=-6.20D-05 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 8.30D-02 DXNew= 8.4090D-02 2.4900D-01 Trust test= 9.56D-01 RLast= 8.30D-02 DXMaxT set to 8.41D-02 ITU= 1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 1 1 1 0 -1 0 Eigenvalues --- 0.00327 0.01201 0.01498 0.01941 0.02154 Eigenvalues --- 0.02174 0.02234 0.02393 0.02457 0.02785 Eigenvalues --- 0.04072 0.11210 0.15166 0.15998 0.15999 Eigenvalues --- 0.16021 0.17130 0.22008 0.23232 0.23493 Eigenvalues --- 0.24644 0.24826 0.30262 0.32458 0.34958 Eigenvalues --- 0.35127 0.35296 0.35396 0.42157 0.43972 Eigenvalues --- 0.44559 0.45491 0.46590 0.48901 0.50560 Eigenvalues --- 0.56194 0.56657 0.919531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 RFO step: Lambda=-3.30556064D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.96664 0.03336 Iteration 1 RMS(Cart)= 0.01227665 RMS(Int)= 0.00006763 Iteration 2 RMS(Cart)= 0.00011741 RMS(Int)= 0.00001479 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001479 Iteration 1 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58946 0.00064 -0.00030 0.00329 0.00299 2.59244 R2 1.91264 -0.00084 -0.00015 -0.00096 -0.00111 1.91153 R3 1.90828 -0.00060 -0.00017 -0.00081 -0.00099 1.90729 R4 2.84313 -0.00024 0.00007 -0.00007 -0.00001 2.84313 R5 2.31511 -0.00022 0.00003 -0.00036 -0.00034 2.31477 R6 2.64647 0.00053 0.00001 0.00119 0.00121 2.64768 R7 2.64524 -0.00012 -0.00001 -0.00018 -0.00018 2.64506 R8 2.52712 -0.00019 -0.00002 -0.00046 -0.00048 2.52663 R9 2.05872 -0.00004 0.00001 -0.00010 -0.00010 2.05863 R10 2.64006 -0.00001 -0.00002 -0.00014 -0.00017 2.63989 R11 2.62674 -0.00004 0.00000 -0.00010 -0.00010 2.62664 R12 2.05202 -0.00001 0.00000 -0.00002 -0.00002 2.05199 R13 2.52994 -0.00009 -0.00001 -0.00015 -0.00016 2.52978 R14 2.05751 -0.00003 0.00000 -0.00010 -0.00010 2.05740 R15 2.05065 0.00001 0.00000 0.00003 0.00003 2.05068 A1 2.03349 -0.00200 0.00023 -0.01279 -0.01258 2.02091 A2 2.12358 -0.00016 0.00074 -0.00607 -0.00535 2.11822 A3 2.02328 0.00181 -0.00017 0.01254 0.01234 2.03563 A4 2.03920 -0.00012 0.00017 0.00160 0.00176 2.04096 A5 2.12765 -0.00026 -0.00010 -0.00181 -0.00191 2.12573 A6 2.11587 0.00039 -0.00006 0.00036 0.00030 2.11617 A7 2.17764 0.00017 0.00018 0.00180 0.00192 2.17956 A8 2.05311 -0.00006 -0.00012 -0.00066 -0.00084 2.05227 A9 2.05183 -0.00009 -0.00005 -0.00053 -0.00061 2.05121 A10 2.16661 0.00003 0.00005 0.00040 0.00045 2.16706 A11 2.11185 -0.00005 0.00010 0.00103 0.00110 2.11295 A12 2.00405 0.00002 -0.00014 -0.00108 -0.00125 2.00281 A13 2.06697 0.00007 0.00001 0.00018 0.00019 2.06715 A14 2.10051 0.00002 0.00000 0.00022 0.00021 2.10072 A15 2.11563 -0.00008 -0.00001 -0.00031 -0.00033 2.11530 A16 2.15726 0.00008 -0.00002 0.00019 0.00017 2.15743 A17 2.10226 0.00002 0.00002 0.00029 0.00031 2.10257 A18 2.02366 -0.00009 -0.00001 -0.00050 -0.00050 2.02316 A19 2.04540 -0.00007 -0.00001 -0.00031 -0.00031 2.04509 A20 2.07811 -0.00003 0.00002 0.00008 0.00012 2.07823 A21 2.06978 0.00003 -0.00003 0.00008 0.00004 2.06982 A22 2.13529 0.00000 0.00000 -0.00015 -0.00016 2.13513 D1 3.02730 -0.00053 0.00010 -0.00849 -0.00838 3.01892 D2 -0.14710 -0.00013 0.00050 -0.00326 -0.00276 -0.14985 D3 0.37683 -0.00021 -0.00174 0.00220 0.00045 0.37728 D4 -2.79757 0.00019 -0.00134 0.00743 0.00608 -2.79149 D5 0.08727 0.00112 0.00000 0.00000 0.00000 0.08727 D6 -3.01595 0.00028 -0.00033 -0.01933 -0.01967 -3.03562 D7 -3.02176 0.00074 -0.00040 -0.00515 -0.00555 -3.02731 D8 0.15821 -0.00011 -0.00073 -0.02448 -0.02522 0.13299 D9 -3.08866 -0.00065 -0.00043 -0.01814 -0.01857 -3.10724 D10 0.09445 -0.00095 -0.00051 -0.02874 -0.02926 0.06519 D11 0.01458 0.00020 -0.00010 0.00118 0.00108 0.01567 D12 -3.08549 -0.00011 -0.00018 -0.00942 -0.00960 -3.09509 D13 3.09859 0.00057 0.00033 0.01573 0.01604 3.11463 D14 -0.04562 0.00065 0.00038 0.01719 0.01755 -0.02807 D15 -0.00745 -0.00022 0.00002 -0.00224 -0.00222 -0.00967 D16 3.13153 -0.00015 0.00006 -0.00077 -0.00070 3.13082 D17 -0.00409 -0.00011 0.00005 -0.00052 -0.00046 -0.00455 D18 3.09829 0.00018 0.00014 0.00954 0.00967 3.10795 D19 0.02030 -0.00007 -0.00014 -0.00208 -0.00222 0.01808 D20 -3.12416 -0.00014 -0.00020 -0.00714 -0.00734 -3.13150 D21 -3.13449 0.00016 0.00001 0.00554 0.00555 -3.12893 D22 0.00424 0.00008 -0.00004 0.00048 0.00044 0.00468 D23 -0.00861 0.00016 0.00009 0.00267 0.00276 -0.00585 D24 3.13570 0.00008 0.00005 0.00115 0.00119 3.13689 D25 -3.13689 -0.00007 -0.00006 -0.00502 -0.00508 3.14121 D26 0.00742 -0.00014 -0.00011 -0.00655 -0.00666 0.00076 D27 -0.01385 0.00004 0.00007 0.00096 0.00103 -0.01282 D28 3.13049 0.00011 0.00012 0.00581 0.00593 3.13642 Item Value Threshold Converged? Maximum Force 0.002002 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.049900 0.001800 NO RMS Displacement 0.012260 0.001200 NO Predicted change in Energy=-6.079037D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.018321 0.008899 -0.010840 2 6 0 0.003910 0.085047 1.358831 3 6 0 1.336879 0.070277 2.056362 4 6 0 2.579747 0.085353 1.409745 5 6 0 2.550166 -0.031806 4.129880 6 6 0 3.728690 -0.030777 3.379811 7 7 0 3.756209 0.033915 2.042959 8 6 0 1.335979 0.015962 3.455011 9 1 0 0.382979 0.013769 3.974033 10 1 0 -0.884675 -0.091271 -0.455564 11 1 0 0.811697 -0.368434 -0.507685 12 8 0 -1.041577 0.189913 1.988433 13 1 0 2.648471 0.170309 0.325860 14 1 0 4.697675 -0.076883 3.874058 15 1 0 2.589706 -0.074274 5.214197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.371862 0.000000 3 C 2.452690 1.504518 0.000000 4 C 2.929986 2.576341 1.401093 0.000000 5 C 4.853603 3.765075 2.404571 2.722817 0.000000 6 C 5.026424 4.239312 2.735414 2.283575 1.396970 7 N 4.265035 3.814498 2.419640 1.337037 2.411244 8 C 3.707883 2.484583 1.399703 2.394762 1.389957 9 H 4.001527 2.643493 2.142564 3.377349 2.173261 10 H 1.011540 2.027979 3.357257 3.938629 5.729569 11 H 1.009297 2.083758 2.653794 2.647351 4.964132 12 O 2.270076 1.224924 2.382432 3.668761 4.187550 13 H 2.656522 2.840423 2.173687 1.089379 3.810653 14 H 6.082446 5.327665 3.823692 3.253425 2.163162 15 H 5.824084 4.644951 3.400351 3.807811 1.085868 6 7 8 9 10 6 C 0.000000 7 N 1.338699 0.000000 8 C 2.394349 2.802093 0.000000 9 H 3.398362 3.886918 1.085172 0.000000 10 H 5.999742 5.272200 4.498377 4.608613 0.000000 11 H 4.871908 3.916353 4.015668 4.518371 1.719655 12 O 4.973941 4.800631 2.798908 2.450101 2.465117 13 H 3.245601 2.047954 3.396769 4.297222 3.627970 14 H 1.088732 2.061931 3.388985 4.316805 7.064592 15 H 2.159664 3.380707 2.162107 2.532864 6.649647 11 12 13 14 15 11 H 0.000000 12 O 3.158636 0.000000 13 H 2.087769 4.047343 0.000000 14 H 5.863915 6.046964 4.104881 0.000000 15 H 5.998982 4.864316 4.894804 2.497901 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8869376 1.2320330 0.9375236 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1750073658 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 off. 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 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.002430 -0.000639 -0.001660 Rot= 1.000000 -0.000757 0.000148 -0.000425 Ang= -0.10 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986557165 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000544620 -0.000417551 -0.000456437 2 6 -0.000168172 0.000758707 0.000267717 3 6 -0.000253765 -0.002289103 -0.000207864 4 6 0.000129245 0.001277705 -0.000103530 5 6 0.000083468 -0.000247704 -0.000014050 6 6 0.000000967 0.000509579 0.000148098 7 7 -0.000093265 -0.000110732 -0.000008786 8 6 -0.000002336 0.000265604 0.000000926 9 1 0.000015044 -0.000112668 -0.000007823 10 1 0.000086423 -0.000210025 0.000569240 11 1 -0.000165239 0.000208971 0.000038835 12 8 -0.000011935 0.000677202 -0.000192721 13 1 -0.000150545 -0.000206119 -0.000045061 14 1 0.000000571 -0.000083064 0.000009053 15 1 -0.000015081 -0.000020800 0.000002403 ------------------------------------------------------------------- Cartesian Forces: Max 0.002289103 RMS 0.000467522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000788818 RMS 0.000234605 Search for a local minimum. Step number 40 out of a maximum of 75 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 6 35 34 37 36 38 39 40 DE= -7.35D-05 DEPred=-6.08D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 6.08D-02 DXNew= 1.4142D-01 1.8249D-01 Trust test= 1.21D+00 RLast= 6.08D-02 DXMaxT set to 1.41D-01 ITU= 1 1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 1 1 1 0 -1 0 Eigenvalues --- 0.00301 0.01107 0.01420 0.01855 0.02153 Eigenvalues --- 0.02172 0.02243 0.02370 0.02448 0.02823 Eigenvalues --- 0.04083 0.10094 0.15401 0.15995 0.16000 Eigenvalues --- 0.16064 0.17107 0.22002 0.23240 0.23487 Eigenvalues --- 0.24453 0.24819 0.30207 0.31960 0.34964 Eigenvalues --- 0.35244 0.35302 0.35394 0.41863 0.44048 Eigenvalues --- 0.44991 0.45421 0.46616 0.47829 0.49762 Eigenvalues --- 0.56339 0.56636 0.920421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 RFO step: Lambda=-8.07818239D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27092 -0.19978 -0.07114 Iteration 1 RMS(Cart)= 0.00726283 RMS(Int)= 0.00013995 Iteration 2 RMS(Cart)= 0.00009770 RMS(Int)= 0.00011395 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011395 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59244 -0.00013 0.00145 0.00204 0.00349 2.59594 R2 1.91153 -0.00031 0.00002 0.00024 0.00026 1.91179 R3 1.90729 -0.00023 0.00010 0.00045 0.00055 1.90784 R4 2.84313 -0.00035 -0.00014 -0.00137 -0.00151 2.84161 R5 2.31477 -0.00003 -0.00015 -0.00030 -0.00045 2.31432 R6 2.64768 -0.00004 0.00030 -0.00009 0.00021 2.64790 R7 2.64506 0.00001 -0.00002 0.00013 0.00011 2.64516 R8 2.52663 0.00000 -0.00008 0.00006 -0.00002 2.52661 R9 2.05863 0.00002 -0.00004 -0.00002 -0.00006 2.05857 R10 2.63989 -0.00005 -0.00001 -0.00006 -0.00007 2.63982 R11 2.62664 0.00004 -0.00003 0.00007 0.00004 2.62668 R12 2.05199 0.00000 -0.00001 0.00000 0.00000 2.05199 R13 2.52978 0.00011 -0.00003 0.00019 0.00016 2.52993 R14 2.05740 0.00001 -0.00002 0.00003 0.00001 2.05742 R15 2.05068 -0.00002 0.00002 -0.00004 -0.00002 2.05065 A1 2.02091 -0.00070 -0.00389 -0.00531 -0.00968 2.01123 A2 2.11822 0.00035 -0.00302 -0.00450 -0.00800 2.11023 A3 2.03563 0.00023 0.00371 -0.01021 -0.00705 2.02857 A4 2.04096 -0.00029 0.00012 -0.00092 -0.00082 2.04014 A5 2.12573 -0.00002 -0.00030 -0.00036 -0.00068 2.12505 A6 2.11617 0.00032 0.00020 0.00100 0.00118 2.11735 A7 2.17956 -0.00025 0.00014 -0.00136 -0.00125 2.17831 A8 2.05227 0.00020 0.00002 0.00107 0.00106 2.05333 A9 2.05121 0.00006 -0.00005 0.00037 0.00030 2.05151 A10 2.16706 -0.00007 0.00003 -0.00050 -0.00047 2.16659 A11 2.11295 -0.00012 0.00009 -0.00068 -0.00060 2.11235 A12 2.00281 0.00019 -0.00004 0.00120 0.00114 2.00395 A13 2.06715 -0.00001 0.00003 -0.00010 -0.00008 2.06707 A14 2.10072 0.00002 0.00005 0.00007 0.00012 2.10084 A15 2.11530 -0.00001 -0.00006 0.00004 -0.00003 2.11527 A16 2.15743 -0.00002 0.00008 -0.00001 0.00006 2.15749 A17 2.10257 0.00000 0.00004 -0.00010 -0.00006 2.10251 A18 2.02316 0.00002 -0.00012 0.00016 0.00003 2.02319 A19 2.04509 0.00005 -0.00007 0.00038 0.00031 2.04540 A20 2.07823 -0.00001 -0.00002 0.00000 -0.00002 2.07822 A21 2.06982 0.00001 0.00006 0.00016 0.00022 2.07004 A22 2.13513 0.00000 -0.00005 -0.00015 -0.00020 2.13493 D1 3.01892 -0.00026 -0.00249 -0.02228 -0.02464 2.99428 D2 -0.14985 -0.00025 -0.00182 -0.03377 -0.03545 -0.18530 D3 0.37728 -0.00006 0.00384 0.02348 0.02719 0.40447 D4 -2.79149 -0.00005 0.00451 0.01199 0.01638 -2.77511 D5 0.08727 0.00079 0.00000 0.00000 0.00000 0.08727 D6 -3.03562 0.00029 -0.00462 -0.00510 -0.00972 -3.04534 D7 -3.02731 0.00078 -0.00066 0.01144 0.01079 -3.01652 D8 0.13299 0.00028 -0.00528 0.00635 0.00107 0.13406 D9 -3.10724 -0.00039 -0.00412 -0.00951 -0.01362 -3.12086 D10 0.06519 -0.00045 -0.00684 -0.01016 -0.01699 0.04821 D11 0.01567 0.00011 0.00050 -0.00441 -0.00391 0.01176 D12 -3.09509 0.00005 -0.00222 -0.00505 -0.00727 -3.10236 D13 3.11463 0.00032 0.00364 0.00645 0.01009 3.12472 D14 -0.02807 0.00038 0.00396 0.00723 0.01119 -0.01688 D15 -0.00967 -0.00014 -0.00064 0.00175 0.00111 -0.00855 D16 3.13082 -0.00008 -0.00032 0.00253 0.00221 3.13303 D17 -0.00455 -0.00009 -0.00024 0.00111 0.00087 -0.00368 D18 3.10795 -0.00003 0.00233 0.00169 0.00402 3.11198 D19 0.01808 -0.00013 -0.00030 -0.00742 -0.00771 0.01036 D20 -3.13150 0.00002 -0.00157 -0.00045 -0.00202 -3.13351 D21 -3.12893 -0.00005 0.00149 -0.00558 -0.00409 -3.13302 D22 0.00468 0.00009 0.00021 0.00139 0.00161 0.00629 D23 -0.00585 0.00015 0.00055 0.00369 0.00424 -0.00161 D24 3.13689 0.00009 0.00022 0.00287 0.00310 3.13999 D25 3.14121 0.00007 -0.00125 0.00183 0.00058 -3.14139 D26 0.00076 0.00001 -0.00158 0.00102 -0.00056 0.00021 D27 -0.01282 0.00009 0.00013 0.00497 0.00510 -0.00772 D28 3.13642 -0.00005 0.00135 -0.00171 -0.00036 3.13606 Item Value Threshold Converged? Maximum Force 0.000697 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.027411 0.001800 NO RMS Displacement 0.007283 0.001200 NO Predicted change in Energy=-2.267580D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.021456 0.023404 -0.013885 2 6 0 0.004935 0.088134 1.358200 3 6 0 1.336558 0.064009 2.056313 4 6 0 2.579302 0.081371 1.409272 5 6 0 2.550080 -0.034079 4.129951 6 6 0 3.728615 -0.024403 3.380028 7 7 0 3.755795 0.036585 2.042910 8 6 0 1.335756 0.009913 3.455027 9 1 0 0.382851 0.003870 3.974168 10 1 0 -0.883401 -0.093064 -0.451103 11 1 0 0.808762 -0.374596 -0.504815 12 8 0 -1.040710 0.201561 1.985588 13 1 0 2.646712 0.159539 0.324826 14 1 0 4.697792 -0.065448 3.874355 15 1 0 2.589675 -0.076795 5.214254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.373710 0.000000 3 C 2.452929 1.503717 0.000000 4 C 2.927681 2.574883 1.401206 0.000000 5 C 4.854752 3.765011 2.404628 2.723285 0.000000 6 C 5.026326 4.238661 2.735320 2.283853 1.396934 7 N 4.263317 3.813193 2.419430 1.337026 2.411324 8 C 3.709571 2.484731 1.399761 2.395126 1.389979 9 H 4.004442 2.644468 2.142742 3.377736 2.173152 10 H 1.011677 2.023746 3.352614 3.934684 5.725236 11 H 1.009588 2.081125 2.651475 2.646970 4.962782 12 O 2.271086 1.224686 2.382294 3.667571 4.188985 13 H 2.650514 2.837595 2.173402 1.089347 3.811273 14 H 6.082304 5.327057 3.823602 3.253642 2.163096 15 H 5.825739 4.645131 3.400401 3.808283 1.085866 6 7 8 9 10 6 C 0.000000 7 N 1.338783 0.000000 8 C 2.394280 2.802031 0.000000 9 H 3.398226 3.886847 1.085160 0.000000 10 H 5.996079 5.268686 4.493675 4.603891 0.000000 11 H 4.872389 3.917267 4.013219 4.515078 1.716263 12 O 4.974131 4.799684 2.800637 2.453581 2.459475 13 H 3.246322 2.048657 3.396933 4.297324 3.623199 14 H 1.088738 2.062028 3.388924 4.316653 7.061166 15 H 2.159703 3.380845 2.162109 2.532666 6.645209 11 12 13 14 15 11 H 0.000000 12 O 3.155094 0.000000 13 H 2.086064 4.044376 0.000000 14 H 5.864918 6.047243 4.105692 0.000000 15 H 5.997341 4.866361 4.895469 2.497922 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8864729 1.2322073 0.9376251 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1757188396 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 off. 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-13362/138611/Gau-16077.chk" B after Tr= 0.002394 0.012322 -0.002649 Rot= 1.000000 -0.000630 0.000225 0.000539 Ang= -0.10 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986574604 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000223618 -0.001278732 0.000222293 2 6 -0.000029196 0.001596825 -0.000367706 3 6 -0.000033588 -0.001810974 0.000015141 4 6 0.000049172 0.001002630 0.000087068 5 6 0.000030373 0.000052799 -0.000015963 6 6 -0.000026341 -0.000041892 0.000024423 7 7 -0.000036562 -0.000036195 -0.000055217 8 6 0.000000370 0.000028502 -0.000046615 9 1 0.000002937 0.000003789 0.000005069 10 1 -0.000029458 0.000210004 0.000197890 11 1 -0.000114031 0.000154458 -0.000022229 12 8 -0.000020544 0.000075577 -0.000071838 13 1 -0.000011053 0.000030714 0.000028609 14 1 0.000002467 0.000040660 -0.000000928 15 1 -0.000008165 -0.000028165 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.001810974 RMS 0.000443963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000921634 RMS 0.000188273 Search for a local minimum. Step number 41 out of a maximum of 75 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 7 8 6 35 34 37 36 38 39 40 41 DE= -1.74D-05 DEPred=-2.27D-05 R= 7.69D-01 TightC=F SS= 1.41D+00 RLast= 6.51D-02 DXNew= 2.3784D-01 1.9542D-01 Trust test= 7.69D-01 RLast= 6.51D-02 DXMaxT set to 1.95D-01 ITU= 1 1 1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 1 1 1 0 -1 ITU= 0 Eigenvalues --- 0.00411 0.01289 0.01484 0.01807 0.02152 Eigenvalues --- 0.02172 0.02255 0.02353 0.02450 0.02838 Eigenvalues --- 0.03807 0.09388 0.15351 0.15993 0.16000 Eigenvalues --- 0.16058 0.16745 0.22006 0.23257 0.23487 Eigenvalues --- 0.24358 0.24886 0.30297 0.32378 0.34964 Eigenvalues --- 0.35289 0.35376 0.35399 0.42095 0.44029 Eigenvalues --- 0.45075 0.45543 0.46642 0.48084 0.49658 Eigenvalues --- 0.56304 0.56659 0.920611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 RFO step: Lambda=-1.61569930D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.76083 0.35041 -0.14816 0.03692 Iteration 1 RMS(Cart)= 0.00457436 RMS(Int)= 0.00004765 Iteration 2 RMS(Cart)= 0.00004630 RMS(Int)= 0.00000646 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000646 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59594 -0.00036 -0.00083 -0.00074 -0.00157 2.59436 R2 1.91179 -0.00008 -0.00035 -0.00031 -0.00066 1.91114 R3 1.90784 -0.00014 -0.00043 -0.00042 -0.00085 1.90699 R4 2.84161 0.00001 0.00043 -0.00025 0.00018 2.84180 R5 2.31432 -0.00001 0.00010 0.00006 0.00016 2.31448 R6 2.64790 -0.00002 0.00010 -0.00005 0.00005 2.64795 R7 2.64516 -0.00004 -0.00006 -0.00002 -0.00008 2.64508 R8 2.52661 -0.00006 -0.00007 -0.00006 -0.00014 2.52647 R9 2.05857 -0.00003 0.00001 0.00002 0.00003 2.05859 R10 2.63982 -0.00002 -0.00002 -0.00005 -0.00008 2.63974 R11 2.62668 0.00001 -0.00002 0.00004 0.00002 2.62670 R12 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 R13 2.52993 0.00000 -0.00007 0.00004 -0.00002 2.52991 R14 2.05742 0.00000 -0.00002 0.00001 -0.00001 2.05740 R15 2.05065 0.00000 0.00000 -0.00002 -0.00002 2.05064 A1 2.01123 -0.00028 0.00117 0.00081 0.00195 2.01318 A2 2.11023 0.00028 0.00213 0.00444 0.00655 2.11678 A3 2.02857 0.00010 0.00287 0.00447 0.00731 2.03588 A4 2.04014 0.00010 0.00058 0.00018 0.00077 2.04091 A5 2.12505 -0.00011 -0.00016 -0.00052 -0.00068 2.12438 A6 2.11735 0.00002 -0.00031 0.00018 -0.00012 2.11723 A7 2.17831 -0.00002 0.00071 -0.00013 0.00056 2.17887 A8 2.05333 0.00004 -0.00047 0.00018 -0.00031 2.05302 A9 2.05151 -0.00001 -0.00020 -0.00004 -0.00024 2.05127 A10 2.16659 0.00004 0.00021 0.00001 0.00022 2.16681 A11 2.11235 -0.00003 0.00037 -0.00007 0.00029 2.11264 A12 2.00395 -0.00001 -0.00056 0.00007 -0.00050 2.00345 A13 2.06707 0.00000 0.00005 -0.00001 0.00004 2.06712 A14 2.10084 0.00000 0.00000 0.00004 0.00003 2.10087 A15 2.11527 -0.00001 -0.00004 -0.00003 -0.00007 2.11519 A16 2.15749 -0.00001 -0.00001 -0.00006 -0.00007 2.15742 A17 2.10251 0.00001 0.00007 0.00003 0.00010 2.10261 A18 2.02319 0.00000 -0.00007 0.00003 -0.00003 2.02315 A19 2.04540 -0.00002 -0.00012 0.00007 -0.00005 2.04535 A20 2.07822 -0.00001 0.00004 0.00005 0.00009 2.07831 A21 2.07004 0.00001 -0.00008 0.00001 -0.00007 2.06997 A22 2.13493 0.00000 0.00003 -0.00005 -0.00002 2.13491 D1 2.99428 -0.00005 0.00508 0.01055 0.01564 3.00991 D2 -0.18530 0.00036 0.00873 0.00588 0.01461 -0.17070 D3 0.40447 -0.00026 -0.00838 -0.00914 -0.01753 0.38694 D4 -2.77511 0.00015 -0.00473 -0.01382 -0.01855 -2.79367 D5 0.08727 0.00092 0.00000 0.00000 0.00000 0.08727 D6 -3.04534 0.00056 -0.00023 -0.00166 -0.00190 -3.04724 D7 -3.01652 0.00052 -0.00364 0.00467 0.00104 -3.01548 D8 0.13406 0.00015 -0.00387 0.00301 -0.00086 0.13320 D9 -3.12086 -0.00018 0.00072 -0.00207 -0.00136 -3.12222 D10 0.04821 -0.00019 0.00024 -0.00217 -0.00193 0.04628 D11 0.01176 0.00018 0.00095 -0.00041 0.00054 0.01230 D12 -3.10236 0.00018 0.00047 -0.00050 -0.00003 -3.10240 D13 3.12472 0.00018 -0.00027 0.00166 0.00138 3.12610 D14 -0.01688 0.00020 -0.00031 0.00186 0.00155 -0.01533 D15 -0.00855 -0.00016 -0.00049 0.00012 -0.00038 -0.00893 D16 3.13303 -0.00014 -0.00054 0.00032 -0.00021 3.13282 D17 -0.00368 -0.00008 -0.00020 -0.00016 -0.00036 -0.00404 D18 3.11198 -0.00007 0.00026 -0.00007 0.00019 3.11216 D19 0.01036 0.00005 0.00144 -0.00134 0.00010 0.01046 D20 -3.13351 -0.00002 -0.00055 -0.00042 -0.00097 -3.13449 D21 -3.13302 0.00005 0.00160 -0.00151 0.00010 -3.13292 D22 0.00629 -0.00002 -0.00039 -0.00059 -0.00097 0.00531 D23 -0.00161 0.00006 -0.00060 0.00069 0.00009 -0.00152 D24 3.13999 0.00003 -0.00056 0.00048 -0.00008 3.13991 D25 -3.14139 0.00005 -0.00077 0.00086 0.00009 -3.14130 D26 0.00021 0.00003 -0.00073 0.00064 -0.00008 0.00013 D27 -0.00772 -0.00004 -0.00103 0.00106 0.00003 -0.00769 D28 3.13606 0.00003 0.00088 0.00018 0.00106 3.13712 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.018718 0.001800 NO RMS Displacement 0.004568 0.001200 NO Predicted change in Energy=-5.155070D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.019890 0.018366 -0.012659 2 6 0 0.004828 0.083745 1.358578 3 6 0 1.336752 0.060270 2.056349 4 6 0 2.579689 0.077523 1.409614 5 6 0 2.550227 -0.032375 4.130312 6 6 0 3.728846 -0.023438 3.380589 7 7 0 3.756115 0.034815 2.043363 8 6 0 1.335946 0.009276 3.455138 9 1 0 0.382998 0.003566 3.974186 10 1 0 -0.885630 -0.084227 -0.451173 11 1 0 0.809785 -0.364691 -0.510345 12 8 0 -1.040582 0.198385 1.986305 13 1 0 2.647647 0.153320 0.325020 14 1 0 4.698032 -0.061797 3.875101 15 1 0 2.589636 -0.072738 5.214713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.372877 0.000000 3 C 2.452891 1.503814 0.000000 4 C 2.928981 2.575374 1.401234 0.000000 5 C 4.854832 3.764977 2.404668 2.723077 0.000000 6 C 5.027150 4.238906 2.735459 2.283747 1.396893 7 N 4.264607 3.813591 2.419532 1.336952 2.411231 8 C 3.709137 2.484549 1.399718 2.394937 1.389991 9 H 4.003373 2.644021 2.142652 3.377565 2.173142 10 H 1.011329 2.023940 3.353734 3.936639 5.726938 11 H 1.009138 2.083729 2.654469 2.648462 4.967421 12 O 2.269992 1.224772 2.382372 3.667907 4.188547 13 H 2.652800 2.838587 2.173616 1.089361 3.811066 14 H 6.083266 5.327311 3.823737 3.253524 2.163115 15 H 5.825574 4.644943 3.400393 3.808078 1.085867 6 7 8 9 10 6 C 0.000000 7 N 1.338771 0.000000 8 C 2.394285 2.801959 0.000000 9 H 3.398203 3.886768 1.085151 0.000000 10 H 5.998291 5.270928 4.494820 4.604447 0.000000 11 H 4.876140 3.919425 4.017680 4.519820 1.719475 12 O 4.974001 4.799824 2.800200 2.452795 2.458695 13 H 3.246034 2.048280 3.396903 4.297380 3.625321 14 H 1.088731 2.061991 3.388959 4.316666 7.063600 15 H 2.159686 3.380784 2.162075 2.532583 6.646794 11 12 13 14 15 11 H 0.000000 12 O 3.158192 0.000000 13 H 2.084204 4.045360 0.000000 14 H 5.868761 6.047061 4.105293 0.000000 15 H 6.002449 4.865656 4.895260 2.498002 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8877409 1.2319835 0.9374824 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1794948576 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 off. 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-13362/138611/Gau-16077.chk" B after Tr= -0.000526 -0.007744 0.001144 Rot= 1.000000 0.000432 -0.000063 -0.000159 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986578619 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000132994 -0.000801739 0.000580740 2 6 0.000109238 0.001801694 -0.000471490 3 6 -0.000000923 -0.001811706 0.000011034 4 6 -0.000016526 0.000918653 0.000029269 5 6 0.000024920 0.000033157 -0.000001107 6 6 -0.000009391 0.000033455 0.000046908 7 7 -0.000018878 -0.000010203 -0.000033741 8 6 -0.000001859 -0.000035550 -0.000028139 9 1 -0.000001097 0.000015267 0.000003343 10 1 0.000008086 -0.000067552 -0.000067313 11 1 -0.000112452 -0.000042243 -0.000125146 12 8 -0.000076961 -0.000021499 0.000040271 13 1 -0.000034814 0.000018397 0.000009307 14 1 0.000001473 -0.000007810 0.000005305 15 1 -0.000003808 -0.000022322 0.000000759 ------------------------------------------------------------------- Cartesian Forces: Max 0.001811706 RMS 0.000438788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000956470 RMS 0.000184372 Search for a local minimum. Step number 42 out of a maximum of 75 on scan point 2 out of 73 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 3 4 5 7 8 6 35 34 37 36 38 39 40 41 42 DE= -4.02D-06 DEPred=-5.16D-06 R= 7.79D-01 TightC=F SS= 1.41D+00 RLast= 3.51D-02 DXNew= 3.2866D-01 1.0540D-01 Trust test= 7.79D-01 RLast= 3.51D-02 DXMaxT set to 1.95D-01 ITU= 1 1 1 1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 1 1 1 0 ITU= -1 0 Eigenvalues --- 0.00487 0.01323 0.01563 0.01832 0.02154 Eigenvalues --- 0.02177 0.02252 0.02385 0.02464 0.02884 Eigenvalues --- 0.04220 0.10627 0.14461 0.15977 0.16000 Eigenvalues --- 0.16031 0.16229 0.22007 0.23263 0.23496 Eigenvalues --- 0.24339 0.24895 0.30288 0.32460 0.34964 Eigenvalues --- 0.35285 0.35347 0.35401 0.42117 0.44005 Eigenvalues --- 0.44917 0.45298 0.46611 0.48362 0.49607 Eigenvalues --- 0.56293 0.56690 0.921901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-4.50128179D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86952 0.14149 -0.05438 0.00934 0.03403 Iteration 1 RMS(Cart)= 0.00096605 RMS(Int)= 0.00001559 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00001553 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001553 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59436 -0.00035 -0.00019 -0.00040 -0.00059 2.59377 R2 1.91114 0.00003 -0.00002 0.00011 0.00009 1.91123 R3 1.90699 -0.00001 -0.00002 0.00003 0.00001 1.90701 R4 2.84180 -0.00002 0.00003 -0.00007 -0.00004 2.84176 R5 2.31448 0.00009 0.00001 0.00006 0.00007 2.31456 R6 2.64795 -0.00007 -0.00004 -0.00009 -0.00013 2.64782 R7 2.64508 -0.00002 0.00001 -0.00005 -0.00004 2.64504 R8 2.52647 -0.00001 0.00002 -0.00004 -0.00002 2.52645 R9 2.05859 -0.00001 0.00001 -0.00005 -0.00004 2.05855 R10 2.63974 -0.00001 0.00000 -0.00002 -0.00002 2.63973 R11 2.62670 0.00001 0.00000 0.00002 0.00003 2.62673 R12 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 R13 2.52991 0.00004 0.00000 0.00005 0.00005 2.52996 R14 2.05740 0.00000 0.00000 0.00001 0.00001 2.05741 R15 2.05064 0.00000 0.00000 0.00001 0.00001 2.05065 A1 2.01318 -0.00001 0.00042 -0.00118 -0.00069 2.01248 A2 2.11678 0.00016 0.00004 0.00019 0.00030 2.11707 A3 2.03588 -0.00015 -0.00174 -0.00017 -0.00184 2.03404 A4 2.04091 0.00001 -0.00001 0.00004 0.00003 2.04094 A5 2.12438 0.00001 0.00006 -0.00009 -0.00003 2.12435 A6 2.11723 0.00000 -0.00004 0.00004 0.00000 2.11722 A7 2.17887 -0.00008 0.00001 -0.00032 -0.00030 2.17857 A8 2.05302 0.00006 -0.00003 0.00027 0.00024 2.05326 A9 2.05127 0.00002 0.00001 0.00005 0.00006 2.05133 A10 2.16681 0.00000 -0.00001 0.00002 0.00001 2.16682 A11 2.11264 -0.00004 0.00000 -0.00024 -0.00024 2.11241 A12 2.00345 0.00003 -0.00001 0.00022 0.00021 2.00366 A13 2.06712 -0.00001 0.00000 0.00001 0.00000 2.06712 A14 2.10087 0.00000 -0.00001 0.00001 0.00001 2.10088 A15 2.11519 0.00000 0.00001 -0.00002 -0.00001 2.11519 A16 2.15742 -0.00001 -0.00001 0.00000 -0.00001 2.15741 A17 2.10261 0.00000 -0.00001 0.00000 -0.00001 2.10260 A18 2.02315 0.00001 0.00002 0.00000 0.00002 2.02317 A19 2.04535 0.00000 0.00002 -0.00004 -0.00002 2.04533 A20 2.07831 -0.00001 0.00001 -0.00005 -0.00004 2.07827 A21 2.06997 0.00001 -0.00002 0.00006 0.00005 2.07001 A22 2.13491 0.00000 0.00001 -0.00002 -0.00001 2.13490 D1 3.00991 -0.00029 -0.00184 0.00042 -0.00144 3.00848 D2 -0.17070 0.00025 -0.00166 0.00017 -0.00151 -0.17221 D3 0.38694 -0.00024 0.00079 0.00285 0.00365 0.39060 D4 -2.79367 0.00030 0.00097 0.00259 0.00358 -2.79009 D5 0.08727 0.00096 0.00000 0.00000 0.00000 0.08727 D6 -3.04724 0.00063 0.00065 0.00013 0.00078 -3.04645 D7 -3.01548 0.00042 -0.00018 0.00026 0.00008 -3.01540 D8 0.13320 0.00009 0.00047 0.00039 0.00086 0.13406 D9 -3.12222 -0.00018 0.00040 0.00037 0.00076 -3.12145 D10 0.04628 -0.00018 0.00081 0.00033 0.00114 0.04742 D11 0.01230 0.00015 -0.00026 0.00024 -0.00002 0.01228 D12 -3.10240 0.00015 0.00016 0.00020 0.00036 -3.10204 D13 3.12610 0.00016 -0.00043 -0.00009 -0.00052 3.12558 D14 -0.01533 0.00018 -0.00046 -0.00036 -0.00082 -0.01615 D15 -0.00893 -0.00014 0.00017 0.00003 0.00020 -0.00872 D16 3.13282 -0.00013 0.00015 -0.00024 -0.00009 3.13273 D17 -0.00404 -0.00007 0.00013 -0.00018 -0.00005 -0.00409 D18 3.11216 -0.00006 -0.00026 -0.00015 -0.00041 3.11175 D19 0.01046 0.00003 -0.00015 0.00040 0.00025 0.01072 D20 -3.13449 0.00001 0.00022 0.00005 0.00027 -3.13421 D21 -3.13292 0.00004 -0.00029 -0.00004 -0.00033 -3.13325 D22 0.00531 0.00001 0.00008 -0.00039 -0.00031 0.00500 D23 -0.00152 0.00006 0.00001 -0.00032 -0.00031 -0.00183 D24 3.13991 0.00004 0.00004 -0.00004 0.00000 3.13991 D25 -3.14130 0.00005 0.00016 0.00012 0.00027 -3.14103 D26 0.00013 0.00004 0.00018 0.00040 0.00058 0.00071 D27 -0.00769 -0.00003 0.00008 -0.00015 -0.00007 -0.00776 D28 3.13712 0.00000 -0.00028 0.00019 -0.00009 3.13703 Item Value Threshold Converged? Maximum Force 0.000348 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.004682 0.001800 NO RMS Displacement 0.000966 0.001200 YES Predicted change in Energy=-4.768524D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.020444 0.018705 -0.012613 2 6 0 0.005049 0.084335 1.358296 3 6 0 1.336770 0.061147 2.056420 4 6 0 2.579620 0.078423 1.409669 5 6 0 2.550233 -0.032577 4.130299 6 6 0 3.728826 -0.023693 3.380551 7 7 0 3.756063 0.035140 2.043324 8 6 0 1.335930 0.009455 3.455160 9 1 0 0.382995 0.003806 3.974240 10 1 0 -0.885192 -0.085381 -0.450651 11 1 0 0.809050 -0.367169 -0.510179 12 8 0 -1.040569 0.199062 1.985735 13 1 0 2.647297 0.155083 0.325140 14 1 0 4.698014 -0.062602 3.875028 15 1 0 2.589647 -0.073735 5.214670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.372565 0.000000 3 C 2.452634 1.503793 0.000000 4 C 2.928453 2.575089 1.401164 0.000000 5 C 4.854501 3.765053 2.404631 2.723051 0.000000 6 C 5.026675 4.238833 2.735408 2.283742 1.396883 7 N 4.264036 3.813369 2.419468 1.336941 2.411240 8 C 3.708913 2.484691 1.399695 2.394901 1.390004 9 H 4.003331 2.644332 2.142664 3.377536 2.173154 10 H 1.011379 2.023271 3.353206 3.936057 5.726259 11 H 1.009144 2.083619 2.655065 2.649393 4.967665 12 O 2.269729 1.224810 2.382384 3.667720 4.188874 13 H 2.651987 2.837937 2.173392 1.089339 3.811019 14 H 6.082765 5.327237 3.823691 3.253533 2.163107 15 H 5.825276 4.645079 3.400359 3.808055 1.085868 6 7 8 9 10 6 C 0.000000 7 N 1.338798 0.000000 8 C 2.394289 2.801961 0.000000 9 H 3.398207 3.886774 1.085155 0.000000 10 H 5.997590 5.270265 4.494190 4.603903 0.000000 11 H 4.876561 3.920091 4.017880 4.519863 1.718548 12 O 4.974159 4.799777 2.800519 2.453326 2.457850 13 H 3.246106 2.048390 3.396750 4.297194 3.624659 14 H 1.088736 2.062030 3.388967 4.316671 7.062876 15 H 2.159682 3.380801 2.162083 2.532587 6.646090 11 12 13 14 15 11 H 0.000000 12 O 3.157735 0.000000 13 H 2.085583 4.044732 0.000000 14 H 5.869143 6.047250 4.105427 0.000000 15 H 6.002543 4.866098 4.895221 2.497994 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8880489 1.2320316 0.9375510 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1903703736 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 off. 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-13362/138611/Gau-16077.chk" B after Tr= 0.000374 0.001062 -0.000339 Rot= 1.000000 -0.000042 0.000033 0.000027 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986579172 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000001159 -0.000888617 0.000122819 2 6 0.000118604 0.001818779 -0.000112383 3 6 -0.000040239 -0.001863814 0.000012183 4 6 0.000013326 0.000950391 0.000011859 5 6 0.000008823 -0.000004789 0.000000701 6 6 -0.000004098 0.000032697 0.000021056 7 7 -0.000000169 -0.000001277 -0.000010947 8 6 -0.000005901 0.000005715 -0.000010260 9 1 -0.000001377 -0.000000067 0.000002004 10 1 -0.000022936 -0.000013635 -0.000029272 11 1 0.000006501 -0.000018784 -0.000041688 12 8 -0.000050647 -0.000009969 0.000034654 13 1 -0.000016444 0.000003644 -0.000002643 14 1 -0.000001063 -0.000006781 0.000001171 15 1 -0.000003223 -0.000003494 0.000000746 ------------------------------------------------------------------- Cartesian Forces: Max 0.001863814 RMS 0.000435338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000959699 RMS 0.000176819 Search for a local minimum. Step number 43 out of a maximum of 75 on scan point 2 out of 73 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 3 4 5 7 8 6 35 34 37 36 38 39 40 41 42 43 DE= -5.53D-07 DEPred=-4.77D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 6.36D-03 DXMaxT set to 1.95D-01 ITU= 0 1 1 1 1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 1 1 1 ITU= 0 -1 0 Eigenvalues --- 0.00492 0.01330 0.01566 0.01826 0.02154 Eigenvalues --- 0.02189 0.02250 0.02377 0.02463 0.02931 Eigenvalues --- 0.04305 0.10167 0.13406 0.15792 0.16000 Eigenvalues --- 0.16016 0.16078 0.21997 0.23236 0.23418 Eigenvalues --- 0.23850 0.24559 0.30363 0.33107 0.34965 Eigenvalues --- 0.35292 0.35393 0.35720 0.42243 0.44044 Eigenvalues --- 0.44924 0.45461 0.46512 0.48216 0.50081 Eigenvalues --- 0.56038 0.56677 0.918101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-8.99936512D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11840 -0.11837 0.00681 -0.01215 0.00532 Iteration 1 RMS(Cart)= 0.00013889 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59377 -0.00001 -0.00006 0.00003 -0.00003 2.59374 R2 1.91123 0.00004 0.00002 0.00006 0.00008 1.91131 R3 1.90701 0.00003 0.00001 0.00005 0.00006 1.90706 R4 2.84176 -0.00002 -0.00001 -0.00004 -0.00006 2.84170 R5 2.31456 0.00006 0.00001 0.00006 0.00006 2.31462 R6 2.64782 0.00000 -0.00002 0.00003 0.00001 2.64783 R7 2.64504 -0.00001 0.00000 -0.00002 -0.00003 2.64501 R8 2.52645 0.00000 0.00000 -0.00001 -0.00001 2.52644 R9 2.05855 0.00000 0.00000 0.00000 0.00000 2.05855 R10 2.63973 0.00000 0.00000 0.00000 0.00000 2.63973 R11 2.62673 0.00001 0.00000 0.00001 0.00002 2.62674 R12 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 R13 2.52996 0.00002 0.00001 0.00002 0.00003 2.52999 R14 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R15 2.05065 0.00000 0.00000 0.00001 0.00001 2.05065 A1 2.01248 0.00000 -0.00008 0.00007 -0.00001 2.01247 A2 2.11707 0.00003 0.00001 0.00021 0.00022 2.11729 A3 2.03404 -0.00003 -0.00033 -0.00006 -0.00039 2.03365 A4 2.04094 0.00000 -0.00001 0.00004 0.00003 2.04097 A5 2.12435 0.00003 0.00000 -0.00001 -0.00001 2.12433 A6 2.11722 -0.00001 0.00001 -0.00002 -0.00001 2.11721 A7 2.17857 -0.00005 -0.00005 -0.00012 -0.00018 2.17839 A8 2.05326 0.00003 0.00004 0.00009 0.00014 2.05340 A9 2.05133 0.00001 0.00001 0.00003 0.00004 2.05138 A10 2.16682 0.00000 0.00000 0.00000 0.00000 2.16682 A11 2.11241 -0.00002 -0.00004 -0.00007 -0.00011 2.11230 A12 2.00366 0.00002 0.00004 0.00007 0.00011 2.00377 A13 2.06712 0.00000 0.00000 0.00001 0.00001 2.06713 A14 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A15 2.11519 0.00000 0.00000 -0.00002 -0.00002 2.11517 A16 2.15741 0.00000 0.00000 0.00002 0.00002 2.15743 A17 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A18 2.02317 0.00000 0.00000 -0.00002 -0.00001 2.02316 A19 2.04533 -0.00001 0.00000 -0.00003 -0.00003 2.04530 A20 2.07827 -0.00001 -0.00001 -0.00003 -0.00004 2.07823 A21 2.07001 0.00001 0.00001 0.00003 0.00004 2.07005 A22 2.13490 0.00000 0.00000 0.00000 0.00000 2.13490 D1 3.00848 -0.00027 -0.00029 0.00011 -0.00019 3.00829 D2 -0.17221 0.00027 -0.00041 0.00034 -0.00007 -0.17228 D3 0.39060 -0.00026 0.00062 -0.00031 0.00030 0.39090 D4 -2.79009 0.00027 0.00050 -0.00009 0.00042 -2.78967 D5 0.08727 0.00096 0.00000 0.00000 0.00000 0.08727 D6 -3.04645 0.00062 0.00013 -0.00023 -0.00010 -3.04655 D7 -3.01540 0.00043 0.00011 -0.00023 -0.00012 -3.01552 D8 0.13406 0.00008 0.00024 -0.00046 -0.00021 0.13385 D9 -3.12145 -0.00019 0.00010 -0.00030 -0.00021 -3.12166 D10 0.04742 -0.00020 0.00017 -0.00021 -0.00003 0.04739 D11 0.01228 0.00016 -0.00003 -0.00007 -0.00011 0.01217 D12 -3.10204 0.00015 0.00004 0.00002 0.00007 -3.10197 D13 3.12558 0.00017 -0.00008 0.00014 0.00007 3.12565 D14 -0.01615 0.00019 -0.00011 0.00024 0.00012 -0.01603 D15 -0.00872 -0.00015 0.00004 -0.00007 -0.00002 -0.00875 D16 3.13273 -0.00013 0.00001 0.00003 0.00003 3.13276 D17 -0.00409 -0.00007 0.00000 0.00006 0.00006 -0.00403 D18 3.11175 -0.00006 -0.00007 -0.00003 -0.00011 3.11165 D19 0.01072 0.00003 -0.00001 -0.00023 -0.00025 0.01047 D20 -3.13421 0.00000 0.00006 0.00004 0.00010 -3.13411 D21 -3.13325 0.00005 -0.00010 -0.00017 -0.00027 -3.13352 D22 0.00500 0.00002 -0.00003 0.00011 0.00008 0.00508 D23 -0.00183 0.00006 -0.00002 0.00021 0.00019 -0.00165 D24 3.13991 0.00004 0.00001 0.00011 0.00013 3.14003 D25 -3.14103 0.00005 0.00006 0.00015 0.00021 -3.14082 D26 0.00071 0.00002 0.00010 0.00005 0.00015 0.00086 D27 -0.00776 -0.00003 0.00002 0.00010 0.00012 -0.00764 D28 3.13703 0.00000 -0.00004 -0.00017 -0.00021 3.13682 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000517 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-3.240827D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3726 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0114 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0091 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5038 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2248 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.4012 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3997 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3369 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0893 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3969 -DE/DX = 0.0 ! ! R11 R(5,8) 1.39 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3388 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0887 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0852 -DE/DX = 0.0 ! ! A1 A(2,1,10) 115.3068 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.2994 -DE/DX = 0.0 ! ! A3 A(10,1,11) 116.5422 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.9371 -DE/DX = 0.0 ! ! A5 A(1,2,12) 121.7161 -DE/DX = 0.0 ! ! A6 A(3,2,12) 121.308 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.8228 -DE/DX = 0.0 ! ! A8 A(2,3,8) 117.6431 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.5326 -DE/DX = 0.0 ! ! A10 A(3,4,7) 124.1498 -DE/DX = 0.0 ! ! A11 A(3,4,13) 121.0321 -DE/DX = 0.0 ! ! A12 A(7,4,13) 114.8015 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.4371 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.3715 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.1912 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.6105 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.4701 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.9192 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.1888 -DE/DX = 0.0 ! ! A20 A(3,8,5) 119.0761 -DE/DX = 0.0 ! ! A21 A(3,8,9) 118.6031 -DE/DX = 0.0 ! ! A22 A(5,8,9) 122.3208 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 172.373 -DE/DX = -0.0003 ! ! D2 D(10,1,2,12) -9.8667 -DE/DX = 0.0003 ! ! D3 D(11,1,2,3) 22.3795 -DE/DX = -0.0003 ! ! D4 D(11,1,2,12) -159.8603 -DE/DX = 0.0003 ! ! D5 D(1,2,3,4) 5.0001 -DE/DX = 0.001 ! ! D6 D(1,2,3,8) -174.5489 -DE/DX = 0.0006 ! ! D7 D(12,2,3,4) -172.77 -DE/DX = 0.0004 ! ! D8 D(12,2,3,8) 7.681 -DE/DX = 0.0001 ! ! D9 D(2,3,4,7) -178.8461 -DE/DX = -0.0002 ! ! D10 D(2,3,4,13) 2.7169 -DE/DX = -0.0002 ! ! D11 D(8,3,4,7) 0.7034 -DE/DX = 0.0002 ! ! D12 D(8,3,4,13) -177.7336 -DE/DX = 0.0001 ! ! D13 D(2,3,8,5) 179.0826 -DE/DX = 0.0002 ! ! D14 D(2,3,8,9) -0.9256 -DE/DX = 0.0002 ! ! D15 D(4,3,8,5) -0.4999 -DE/DX = -0.0001 ! ! D16 D(4,3,8,9) 179.4919 -DE/DX = -0.0001 ! ! D17 D(3,4,7,6) -0.2344 -DE/DX = -0.0001 ! ! D18 D(13,4,7,6) 178.2903 -DE/DX = -0.0001 ! ! D19 D(8,5,6,7) 0.6141 -DE/DX = 0.0 ! ! D20 D(8,5,6,14) -179.5772 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) -179.522 -DE/DX = 0.0 ! ! D22 D(15,5,6,14) 0.2867 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) -0.1051 -DE/DX = 0.0001 ! ! D24 D(6,5,8,9) 179.9034 -DE/DX = 0.0 ! ! D25 D(15,5,8,3) -179.9679 -DE/DX = 0.0 ! ! D26 D(15,5,8,9) 0.0406 -DE/DX = 0.0 ! ! D27 D(5,6,7,4) -0.4445 -DE/DX = 0.0 ! ! D28 D(14,6,7,4) 179.7387 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01251876 RMS(Int)= 0.00798249 Iteration 2 RMS(Cart)= 0.00019613 RMS(Int)= 0.00798177 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00798177 Iteration 1 RMS(Cart)= 0.00681322 RMS(Int)= 0.00434074 Iteration 2 RMS(Cart)= 0.00370777 RMS(Int)= 0.00484935 Iteration 3 RMS(Cart)= 0.00201723 RMS(Int)= 0.00547562 Iteration 4 RMS(Cart)= 0.00109729 RMS(Int)= 0.00588724 Iteration 5 RMS(Cart)= 0.00059682 RMS(Int)= 0.00612751 Iteration 6 RMS(Cart)= 0.00032459 RMS(Int)= 0.00626242 Iteration 7 RMS(Cart)= 0.00017653 RMS(Int)= 0.00633695 Iteration 8 RMS(Cart)= 0.00009600 RMS(Int)= 0.00637781 Iteration 9 RMS(Cart)= 0.00005221 RMS(Int)= 0.00640013 Iteration 10 RMS(Cart)= 0.00002839 RMS(Int)= 0.00641229 Iteration 11 RMS(Cart)= 0.00001544 RMS(Int)= 0.00641892 Iteration 12 RMS(Cart)= 0.00000840 RMS(Int)= 0.00642252 Iteration 13 RMS(Cart)= 0.00000457 RMS(Int)= 0.00642448 Iteration 14 RMS(Cart)= 0.00000248 RMS(Int)= 0.00642555 Iteration 15 RMS(Cart)= 0.00000135 RMS(Int)= 0.00642613 Iteration 16 RMS(Cart)= 0.00000073 RMS(Int)= 0.00642644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.019320 -0.006259 -0.013003 2 6 0 0.008588 0.117122 1.354057 3 6 0 1.338893 0.065744 2.053357 4 6 0 2.582928 0.102749 1.409673 5 6 0 2.548913 -0.046197 4.128357 6 6 0 3.728815 -0.026935 3.380873 7 7 0 3.758333 0.052451 2.044733 8 6 0 1.335750 0.003313 3.451656 9 1 0 0.381965 -0.006484 3.969118 10 1 0 -0.889276 -0.111319 -0.444732 11 1 0 0.798951 -0.428064 -0.495524 12 8 0 -1.034939 0.253428 1.980759 13 1 0 2.652292 0.201015 0.326976 14 1 0 4.697186 -0.070918 3.876525 15 1 0 2.586458 -0.099648 5.212265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.372658 0.000000 3 C 2.452815 1.503786 0.000000 4 C 2.933935 2.574981 1.401187 0.000000 5 C 4.852968 3.765192 2.404642 2.722974 0.000000 6 C 5.027840 4.238965 2.735437 2.283748 1.396879 7 N 4.268248 3.813372 2.419493 1.336940 2.411207 8 C 3.706337 2.484800 1.399695 2.394793 1.390015 9 H 3.998600 2.644472 2.142678 3.377415 2.173154 10 H 1.011422 2.023360 3.352094 3.942187 5.721759 11 H 1.009243 2.083952 2.651826 2.663478 4.958676 12 O 2.270239 1.224860 2.382346 3.665762 4.188789 13 H 2.662909 2.837447 2.173409 1.089357 3.810813 14 H 6.083998 5.327397 3.823709 3.253553 2.163124 15 H 5.822572 4.645231 3.400363 3.807976 1.085874 6 7 8 9 10 6 C 0.000000 7 N 1.338822 0.000000 8 C 2.394302 2.801920 0.000000 9 H 3.398213 3.886721 1.085159 0.000000 10 H 5.997427 5.274895 4.488398 4.594466 0.000000 11 H 4.875599 3.929599 4.006803 4.503848 1.718434 12 O 4.973156 4.797911 2.801119 2.455351 2.457084 13 H 3.246098 2.048435 3.396467 4.296817 3.638102 14 H 1.088737 2.062068 3.388993 4.316695 7.062821 15 H 2.159690 3.380782 2.162086 2.532565 6.639463 11 12 13 14 15 11 H 0.000000 12 O 3.155877 0.000000 13 H 2.122998 4.041462 0.000000 14 H 5.868441 6.046188 4.105464 0.000000 15 H 5.990150 4.866397 4.894975 2.498039 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8880164 1.2307295 0.9383100 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1620521623 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 off. 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-13362/138611/Gau-16077.chk" B after Tr= 0.004409 0.023746 -0.004207 Rot= 0.999997 0.000644 0.000281 0.002322 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986618652 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000202475 0.000787763 -0.000107224 2 6 -0.000350868 -0.005055019 0.000488078 3 6 0.000101920 0.002068499 -0.000036389 4 6 -0.000059542 0.000193026 -0.000373578 5 6 -0.000034273 -0.000171213 0.000013018 6 6 0.000018955 0.000116864 -0.000055208 7 7 0.000096836 -0.000005325 0.000187598 8 6 -0.000061501 -0.000622327 -0.000006310 9 1 0.000016261 0.000075402 0.000043108 10 1 0.000005666 0.000139768 0.000027734 11 1 0.000241449 0.000172707 0.000186229 12 8 0.000163351 0.002325309 -0.000279867 13 1 -0.000332508 -0.000005942 -0.000092982 14 1 -0.000001152 -0.000032862 0.000007050 15 1 -0.000007070 0.000013351 -0.000001255 ------------------------------------------------------------------- Cartesian Forces: Max 0.005055019 RMS 0.000910744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001471896 RMS 0.000415246 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 3 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00492 0.01328 0.01564 0.01825 0.02154 Eigenvalues --- 0.02189 0.02250 0.02377 0.02463 0.02931 Eigenvalues --- 0.04309 0.10168 0.13407 0.15793 0.16000 Eigenvalues --- 0.16016 0.16078 0.21997 0.23234 0.23413 Eigenvalues --- 0.23852 0.24613 0.30367 0.33092 0.34965 Eigenvalues --- 0.35292 0.35393 0.35712 0.42244 0.44044 Eigenvalues --- 0.44920 0.45460 0.46512 0.48219 0.50081 Eigenvalues --- 0.56039 0.56677 0.918111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.32566196D-04 EMin= 4.92189646D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01888131 RMS(Int)= 0.00031020 Iteration 2 RMS(Cart)= 0.00034484 RMS(Int)= 0.00006470 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00006470 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59395 -0.00021 0.00000 0.00163 0.00163 2.59557 R2 1.91131 -0.00003 0.00000 0.00055 0.00055 1.91186 R3 1.90719 0.00002 0.00000 0.00050 0.00050 1.90769 R4 2.84174 -0.00043 0.00000 -0.00152 -0.00152 2.84022 R5 2.31465 -0.00002 0.00000 -0.00022 -0.00022 2.31443 R6 2.64786 -0.00020 0.00000 -0.00021 -0.00021 2.64765 R7 2.64504 -0.00002 0.00000 -0.00011 -0.00010 2.64494 R8 2.52645 0.00014 0.00000 0.00030 0.00030 2.52675 R9 2.05859 0.00007 0.00000 -0.00018 -0.00018 2.05841 R10 2.63972 0.00012 0.00000 0.00039 0.00038 2.64010 R11 2.62675 0.00000 0.00000 -0.00001 -0.00001 2.62673 R12 2.05200 0.00000 0.00000 -0.00001 -0.00001 2.05199 R13 2.53001 0.00004 0.00000 -0.00010 -0.00010 2.52991 R14 2.05741 0.00000 0.00000 0.00002 0.00002 2.05743 R15 2.05065 0.00000 0.00000 0.00008 0.00008 2.05074 A1 2.01244 0.00013 0.00000 -0.00559 -0.00570 2.00674 A2 2.11737 -0.00028 0.00000 -0.00778 -0.00788 2.10948 A3 2.03360 0.00022 0.00000 0.00125 0.00112 2.03472 A4 2.04108 -0.00097 0.00000 -0.00337 -0.00363 2.03745 A5 2.12496 0.00040 0.00000 0.00127 0.00101 2.12596 A6 2.11711 0.00059 0.00000 0.00243 0.00216 2.11928 A7 2.17839 -0.00091 0.00000 -0.00477 -0.00483 2.17356 A8 2.05342 0.00062 0.00000 0.00366 0.00360 2.05701 A9 2.05116 0.00029 0.00000 0.00149 0.00146 2.05261 A10 2.16683 -0.00012 0.00000 -0.00065 -0.00064 2.16619 A11 2.11238 -0.00029 0.00000 -0.00301 -0.00302 2.10935 A12 2.00371 0.00041 0.00000 0.00352 0.00351 2.00722 A13 2.06713 0.00000 0.00000 0.00011 0.00011 2.06724 A14 2.10089 0.00000 0.00000 -0.00015 -0.00015 2.10074 A15 2.11517 -0.00001 0.00000 0.00004 0.00004 2.11521 A16 2.15733 0.00006 0.00000 0.00051 0.00050 2.15784 A17 2.10264 -0.00004 0.00000 -0.00042 -0.00041 2.10222 A18 2.02320 -0.00002 0.00000 -0.00008 -0.00008 2.02312 A19 2.04531 -0.00006 0.00000 -0.00027 -0.00027 2.04504 A20 2.07827 -0.00018 0.00000 -0.00099 -0.00098 2.07729 A21 2.07003 0.00013 0.00000 0.00113 0.00112 2.07115 A22 2.13488 0.00004 0.00000 -0.00013 -0.00014 2.13474 D1 2.98437 0.00099 0.00000 0.02573 0.02574 3.01012 D2 -0.14838 -0.00084 0.00000 -0.01639 -0.01635 -0.16474 D3 0.36702 0.00076 0.00000 0.04973 0.04969 0.41671 D4 -2.76574 -0.00107 0.00000 0.00761 0.00759 -2.75814 D5 0.17453 -0.00056 0.00000 0.00000 0.00000 0.17453 D6 -2.99057 -0.00034 0.00000 0.02028 0.02026 -2.97031 D7 -2.97586 0.00125 0.00000 0.04191 0.04192 -2.93394 D8 0.14223 0.00147 0.00000 0.06219 0.06218 0.20441 D9 -3.13819 0.00014 0.00000 0.01032 0.01028 -3.12791 D10 0.02950 0.00012 0.00000 0.01702 0.01699 0.04649 D11 0.02688 -0.00008 0.00000 -0.00996 -0.00996 0.01692 D12 -3.08861 -0.00010 0.00000 -0.00326 -0.00325 -3.09187 D13 3.14084 -0.00014 0.00000 -0.01087 -0.01093 3.12991 D14 0.00116 -0.00015 0.00000 -0.01463 -0.01467 -0.01351 D15 -0.02251 0.00004 0.00000 0.00781 0.00782 -0.01470 D16 3.12099 0.00003 0.00000 0.00405 0.00407 3.12506 D17 -0.01012 0.00006 0.00000 0.00601 0.00601 -0.00411 D18 3.10684 0.00006 0.00000 -0.00040 -0.00043 3.10641 D19 0.01408 -0.00006 0.00000 -0.00158 -0.00157 0.01251 D20 -3.13457 0.00000 0.00000 0.00088 0.00089 -3.13368 D21 -3.12851 -0.00003 0.00000 -0.00187 -0.00187 -3.13039 D22 0.00602 0.00003 0.00000 0.00059 0.00059 0.00661 D23 0.00375 0.00002 0.00000 -0.00255 -0.00255 0.00119 D24 -3.13984 0.00003 0.00000 0.00136 0.00134 -3.13850 D25 -3.13684 -0.00001 0.00000 -0.00225 -0.00225 -3.13909 D26 0.00276 0.00000 0.00000 0.00165 0.00164 0.00441 D27 -0.01103 0.00002 0.00000 -0.00002 -0.00002 -0.01105 D28 3.13732 -0.00004 0.00000 -0.00238 -0.00238 3.13494 Item Value Threshold Converged? Maximum Force 0.001526 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.093535 0.001800 NO RMS Displacement 0.018898 0.001200 NO Predicted change in Energy=-1.175194D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.028640 -0.017403 -0.013495 2 6 0 0.008590 0.115626 1.353419 3 6 0 1.336550 0.076110 2.056205 4 6 0 2.578886 0.115765 1.409641 5 6 0 2.549498 -0.054081 4.127558 6 6 0 3.728135 -0.024722 3.378031 7 7 0 3.755611 0.064976 2.042553 8 6 0 1.334890 -0.001982 3.453664 9 1 0 0.382193 -0.017947 3.973067 10 1 0 -0.880905 -0.106945 -0.447399 11 1 0 0.797904 -0.477561 -0.477815 12 8 0 -1.034844 0.293871 1.969432 13 1 0 2.642352 0.222961 0.327524 14 1 0 4.697328 -0.071232 3.871863 15 1 0 2.589348 -0.117435 5.210842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.373518 0.000000 3 C 2.450109 1.502979 0.000000 4 C 2.923492 2.570910 1.401077 0.000000 5 C 4.848133 3.765749 2.403892 2.723378 0.000000 6 C 5.018841 4.237188 2.734423 2.283653 1.397082 7 N 4.257280 3.810201 2.419125 1.337101 2.411665 8 C 3.705094 2.486751 1.399640 2.395709 1.390007 9 H 4.002209 2.649524 2.143363 3.378534 2.173105 10 H 1.011713 2.020813 3.349425 3.932983 5.718452 11 H 1.009508 2.080458 2.649141 2.662034 4.945390 12 O 2.271539 1.224745 2.382952 3.661166 4.198344 13 H 2.646802 2.828548 2.171411 1.089264 3.811251 14 H 6.074171 5.325574 3.822716 3.253506 2.163064 15 H 5.819015 4.646971 3.399809 3.808362 1.085867 6 7 8 9 10 6 C 0.000000 7 N 1.338768 0.000000 8 C 2.394548 2.802785 0.000000 9 H 3.398447 3.887635 1.085204 0.000000 10 H 5.990320 5.265615 4.487656 4.598245 0.000000 11 H 4.864038 3.923600 3.996381 4.493819 1.719501 12 O 4.977110 4.796478 2.811781 2.473818 2.454674 13 H 3.247440 2.050764 3.395999 4.296085 3.622525 14 H 1.088746 2.061979 3.389052 4.316651 7.055068 15 H 2.159775 3.381049 2.162099 2.532493 6.637655 11 12 13 14 15 11 H 0.000000 12 O 3.153267 0.000000 13 H 2.131030 4.027737 0.000000 14 H 5.855793 6.050648 4.107532 0.000000 15 H 5.974930 4.879619 4.895455 2.497715 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8851796 1.2310985 0.9395761 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1990741890 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.64D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.003176 0.013177 -0.004984 Rot= 0.999999 0.000552 0.000408 0.001290 Ang= 0.17 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986733554 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000249509 -0.000497255 0.000442179 2 6 0.000037764 0.001117706 0.000177637 3 6 -0.000056653 -0.001445889 -0.000003779 4 6 0.000044715 0.000843390 -0.000066775 5 6 0.000005540 -0.000013880 0.000027391 6 6 -0.000001157 -0.000005926 0.000008942 7 7 -0.000000679 -0.000048300 0.000015170 8 6 -0.000045394 0.000117071 -0.000097625 9 1 -0.000010547 -0.000032246 0.000042206 10 1 0.000250079 -0.000186781 -0.000316823 11 1 -0.000071370 0.000058282 -0.000187165 12 8 0.000152884 0.000138499 -0.000043857 13 1 -0.000057095 -0.000047370 -0.000014802 14 1 -0.000003048 0.000007749 0.000014140 15 1 0.000004471 -0.000005051 0.000003162 ------------------------------------------------------------------- Cartesian Forces: Max 0.001445889 RMS 0.000330743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000632932 RMS 0.000148361 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 3 out of 73 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= -1.15D-04 DEPred=-1.18D-04 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 3.2866D-01 3.0970D-01 Trust test= 9.78D-01 RLast= 1.03D-01 DXMaxT set to 3.10D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00521 0.01367 0.01557 0.01867 0.02156 Eigenvalues --- 0.02190 0.02250 0.02385 0.02470 0.02928 Eigenvalues --- 0.03949 0.10332 0.13365 0.15777 0.16000 Eigenvalues --- 0.16017 0.16077 0.21997 0.23237 0.23412 Eigenvalues --- 0.23855 0.24572 0.30330 0.32929 0.34965 Eigenvalues --- 0.35292 0.35393 0.35637 0.42198 0.44047 Eigenvalues --- 0.44936 0.45472 0.46514 0.48221 0.50045 Eigenvalues --- 0.56025 0.56673 0.918191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.32519495D-06 EMin= 5.21290132D-03 Quartic linear search produced a step of -0.01490. Iteration 1 RMS(Cart)= 0.00366231 RMS(Int)= 0.00002820 Iteration 2 RMS(Cart)= 0.00002346 RMS(Int)= 0.00001167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001167 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59557 0.00012 -0.00002 -0.00039 -0.00042 2.59515 R2 1.91186 -0.00007 -0.00001 -0.00024 -0.00025 1.91161 R3 1.90769 0.00000 -0.00001 -0.00009 -0.00009 1.90760 R4 2.84022 -0.00012 0.00002 -0.00023 -0.00021 2.84001 R5 2.31443 -0.00013 0.00000 -0.00011 -0.00011 2.31432 R6 2.64765 0.00002 0.00000 0.00006 0.00007 2.64772 R7 2.64494 -0.00005 0.00000 -0.00008 -0.00008 2.64485 R8 2.52675 0.00002 0.00000 0.00003 0.00003 2.52678 R9 2.05841 0.00001 0.00000 -0.00001 -0.00001 2.05840 R10 2.64010 0.00001 -0.00001 0.00002 0.00001 2.64011 R11 2.62673 0.00002 0.00000 0.00003 0.00003 2.62676 R12 2.05199 0.00000 0.00000 0.00001 0.00001 2.05200 R13 2.52991 0.00004 0.00000 0.00002 0.00002 2.52993 R14 2.05743 0.00000 0.00000 0.00001 0.00001 2.05744 R15 2.05074 0.00003 0.00000 0.00008 0.00008 2.05081 A1 2.00674 0.00043 0.00008 0.00636 0.00639 2.01313 A2 2.10948 0.00006 0.00012 0.00383 0.00390 2.11338 A3 2.03472 -0.00039 -0.00002 -0.00182 -0.00189 2.03283 A4 2.03745 -0.00020 0.00005 -0.00066 -0.00060 2.03685 A5 2.12596 0.00016 -0.00002 0.00055 0.00053 2.12650 A6 2.11928 0.00004 -0.00003 0.00008 0.00006 2.11933 A7 2.17356 -0.00012 0.00007 -0.00008 -0.00001 2.17355 A8 2.05701 0.00005 -0.00005 -0.00008 -0.00013 2.05688 A9 2.05261 0.00007 -0.00002 0.00015 0.00013 2.05274 A10 2.16619 -0.00005 0.00001 -0.00015 -0.00014 2.16605 A11 2.10935 -0.00003 0.00005 -0.00007 -0.00003 2.10932 A12 2.00722 0.00008 -0.00005 0.00029 0.00024 2.00746 A13 2.06724 0.00000 0.00000 -0.00002 -0.00003 2.06721 A14 2.10074 0.00000 0.00000 -0.00003 -0.00003 2.10071 A15 2.11521 0.00001 0.00000 0.00006 0.00006 2.11527 A16 2.15784 0.00001 -0.00001 0.00004 0.00004 2.15787 A17 2.10222 -0.00002 0.00001 -0.00010 -0.00010 2.10213 A18 2.02312 0.00001 0.00000 0.00006 0.00006 2.02318 A19 2.04504 0.00000 0.00000 0.00002 0.00003 2.04507 A20 2.07729 -0.00003 0.00001 -0.00006 -0.00004 2.07725 A21 2.07115 0.00005 -0.00002 0.00021 0.00020 2.07135 A22 2.13474 -0.00002 0.00000 -0.00015 -0.00015 2.13459 D1 3.01012 -0.00019 -0.00038 -0.00020 -0.00057 3.00955 D2 -0.16474 0.00009 0.00024 -0.00125 -0.00100 -0.16573 D3 0.41671 -0.00026 -0.00074 -0.01551 -0.01626 0.40045 D4 -2.75814 0.00003 -0.00011 -0.01656 -0.01669 -2.77483 D5 0.17453 0.00063 0.00000 0.00000 0.00000 0.17453 D6 -2.97031 0.00037 -0.00030 -0.00129 -0.00160 -2.97190 D7 -2.93394 0.00035 -0.00062 0.00104 0.00042 -2.93352 D8 0.20441 0.00009 -0.00093 -0.00025 -0.00118 0.20323 D9 -3.12791 -0.00011 -0.00015 -0.00055 -0.00070 -3.12861 D10 0.04649 -0.00018 -0.00025 -0.00336 -0.00361 0.04288 D11 0.01692 0.00015 0.00015 0.00074 0.00089 0.01781 D12 -3.09187 0.00008 0.00005 -0.00206 -0.00202 -3.09388 D13 3.12991 0.00011 0.00016 0.00035 0.00051 3.13043 D14 -0.01351 0.00015 0.00022 0.00131 0.00153 -0.01199 D15 -0.01470 -0.00014 -0.00012 -0.00085 -0.00097 -0.01567 D16 3.12506 -0.00009 -0.00006 0.00010 0.00004 3.12510 D17 -0.00411 -0.00007 -0.00009 -0.00041 -0.00050 -0.00461 D18 3.10641 -0.00001 0.00001 0.00224 0.00225 3.10866 D19 0.01251 0.00003 0.00002 -0.00036 -0.00034 0.01217 D20 -3.13368 0.00000 -0.00001 -0.00041 -0.00042 -3.13410 D21 -3.13039 0.00003 0.00003 -0.00025 -0.00022 -3.13061 D22 0.00661 0.00000 -0.00001 -0.00030 -0.00031 0.00631 D23 0.00119 0.00005 0.00004 0.00068 0.00072 0.00191 D24 -3.13850 0.00000 -0.00002 -0.00031 -0.00033 -3.13883 D25 -3.13909 0.00005 0.00003 0.00057 0.00060 -3.13849 D26 0.00441 0.00000 -0.00002 -0.00042 -0.00045 0.00396 D27 -0.01105 -0.00002 0.00000 0.00021 0.00021 -0.01084 D28 3.13494 0.00001 0.00004 0.00026 0.00029 3.13523 Item Value Threshold Converged? Maximum Force 0.000429 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.021505 0.001800 NO RMS Displacement 0.003663 0.001200 NO Predicted change in Energy=-4.189312D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.027633 -0.018864 -0.011731 2 6 0 0.007584 0.114278 1.354950 3 6 0 1.335846 0.074497 2.056916 4 6 0 2.577843 0.113842 1.409604 5 6 0 2.549737 -0.053235 4.127805 6 6 0 3.728003 -0.024631 3.377654 7 7 0 3.754856 0.063581 2.042053 8 6 0 1.334799 -0.001553 3.454444 9 1 0 0.382390 -0.017289 3.974464 10 1 0 -0.878944 -0.109223 -0.451334 11 1 0 0.801659 -0.466181 -0.480555 12 8 0 -1.035397 0.293204 1.971418 13 1 0 2.640600 0.217615 0.327117 14 1 0 4.697404 -0.070453 3.871155 15 1 0 2.590164 -0.115587 5.211129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.373297 0.000000 3 C 2.449375 1.502870 0.000000 4 C 2.922563 2.570840 1.401112 0.000000 5 C 4.847468 3.765545 2.403836 2.723475 0.000000 6 C 5.018038 4.236997 2.734335 2.283695 1.397088 7 N 4.256409 3.810082 2.419080 1.337116 2.411704 8 C 3.704504 2.486522 1.399596 2.395796 1.390022 9 H 4.001950 2.649462 2.143478 3.378715 2.173063 10 H 1.011581 2.024486 3.351173 3.932203 5.720795 11 H 1.009458 2.082442 2.648857 2.657810 4.946037 12 O 2.271629 1.224687 2.382843 3.661053 4.198001 13 H 2.645437 2.828407 2.171420 1.089259 3.811409 14 H 6.073403 5.325394 3.822636 3.253572 2.163016 15 H 5.818435 4.646792 3.399781 3.808462 1.085870 6 7 8 9 10 6 C 0.000000 7 N 1.338780 0.000000 8 C 2.394546 2.802813 0.000000 9 H 3.398436 3.887709 1.085244 0.000000 10 H 5.991015 5.264878 4.490807 4.602945 0.000000 11 H 4.862533 3.919894 3.998041 4.497164 1.718342 12 O 4.976796 4.796274 2.811419 2.473605 2.460925 13 H 3.247600 2.050926 3.396074 4.296258 3.619391 14 H 1.088752 2.062031 3.389027 4.316578 7.055569 15 H 2.159764 3.381072 2.162149 2.532444 6.640650 11 12 13 14 15 11 H 0.000000 12 O 3.156519 0.000000 13 H 2.121700 4.027703 0.000000 14 H 5.854127 6.050310 4.107752 0.000000 15 H 5.976365 4.879297 4.895624 2.497604 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8842481 1.2314686 0.9396564 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.2096957788 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.64D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.002210 -0.002654 0.002077 Rot= 1.000000 0.000214 -0.000169 0.000041 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986736697 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000105444 -0.000624814 0.000028577 2 6 -0.000025286 0.001205300 -0.000235627 3 6 0.000024239 -0.001256816 -0.000009467 4 6 0.000029940 0.000579618 0.000097511 5 6 0.000025590 0.000006467 -0.000000399 6 6 -0.000009044 0.000027962 0.000025848 7 7 -0.000020390 -0.000009453 -0.000043371 8 6 -0.000033248 0.000020069 -0.000050748 9 1 0.000006644 0.000000282 0.000002891 10 1 0.000035077 0.000026149 0.000090715 11 1 -0.000011736 0.000004786 0.000108625 12 8 0.000048057 -0.000036965 -0.000024258 13 1 0.000035975 0.000062407 0.000011584 14 1 -0.000001038 -0.000002594 -0.000001340 15 1 0.000000665 -0.000002399 -0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.001256816 RMS 0.000293573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000670275 RMS 0.000129241 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 3 out of 73 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= -3.14D-06 DEPred=-4.19D-06 R= 7.50D-01 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 5.2085D-01 7.5783D-02 Trust test= 7.50D-01 RLast= 2.53D-02 DXMaxT set to 3.10D-01 ITU= 1 1 0 Eigenvalues --- 0.00567 0.01375 0.01567 0.01843 0.02155 Eigenvalues --- 0.02190 0.02284 0.02387 0.02472 0.02960 Eigenvalues --- 0.03939 0.11195 0.13105 0.15810 0.15998 Eigenvalues --- 0.16008 0.16080 0.22002 0.23237 0.23436 Eigenvalues --- 0.23873 0.24602 0.30332 0.33605 0.34965 Eigenvalues --- 0.35293 0.35394 0.36000 0.42344 0.44053 Eigenvalues --- 0.44982 0.45731 0.46524 0.48223 0.49991 Eigenvalues --- 0.56029 0.56730 0.917051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.38359257D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80358 0.19642 Iteration 1 RMS(Cart)= 0.00091894 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59515 -0.00017 0.00008 -0.00019 -0.00011 2.59505 R2 1.91161 -0.00007 0.00005 -0.00013 -0.00009 1.91153 R3 1.90760 -0.00006 0.00002 -0.00007 -0.00005 1.90754 R4 2.84001 0.00009 0.00004 0.00015 0.00019 2.84020 R5 2.31432 -0.00006 0.00002 -0.00007 -0.00004 2.31428 R6 2.64772 0.00003 -0.00001 0.00004 0.00003 2.64775 R7 2.64485 -0.00003 0.00002 -0.00006 -0.00005 2.64481 R8 2.52678 -0.00004 -0.00001 -0.00003 -0.00003 2.52675 R9 2.05840 0.00000 0.00000 0.00000 0.00001 2.05841 R10 2.64011 -0.00002 0.00000 -0.00002 -0.00002 2.64009 R11 2.62676 0.00002 -0.00001 0.00005 0.00004 2.62680 R12 2.05200 0.00000 0.00000 0.00000 0.00000 2.05200 R13 2.52993 0.00000 0.00000 0.00002 0.00001 2.52994 R14 2.05744 0.00000 0.00000 0.00000 0.00000 2.05744 R15 2.05081 -0.00001 -0.00001 0.00001 -0.00001 2.05081 A1 2.01313 -0.00005 -0.00126 0.00037 -0.00088 2.01226 A2 2.11338 -0.00008 -0.00077 -0.00052 -0.00128 2.11210 A3 2.03283 0.00010 0.00037 -0.00015 0.00023 2.03306 A4 2.03685 0.00006 0.00012 -0.00007 0.00005 2.03690 A5 2.12650 -0.00001 -0.00010 0.00015 0.00005 2.12655 A6 2.11933 -0.00004 -0.00001 -0.00009 -0.00010 2.11923 A7 2.17355 0.00009 0.00000 0.00014 0.00014 2.17369 A8 2.05688 -0.00006 0.00003 -0.00012 -0.00009 2.05679 A9 2.05274 -0.00003 -0.00003 -0.00002 -0.00005 2.05269 A10 2.16605 0.00003 0.00003 0.00002 0.00005 2.16610 A11 2.10932 0.00002 0.00001 0.00004 0.00005 2.10937 A12 2.00746 -0.00005 -0.00005 -0.00008 -0.00013 2.00733 A13 2.06721 0.00001 0.00001 0.00001 0.00001 2.06722 A14 2.10071 -0.00001 0.00001 -0.00003 -0.00003 2.10068 A15 2.11527 0.00000 -0.00001 0.00002 0.00001 2.11528 A16 2.15787 -0.00001 -0.00001 -0.00002 -0.00002 2.15785 A17 2.10213 0.00001 0.00002 0.00000 0.00002 2.10214 A18 2.02318 0.00000 -0.00001 0.00002 0.00001 2.02318 A19 2.04507 0.00000 -0.00001 -0.00001 -0.00001 2.04506 A20 2.07725 0.00001 0.00001 0.00001 0.00002 2.07726 A21 2.07135 0.00000 -0.00004 0.00008 0.00004 2.07139 A22 2.13459 -0.00001 0.00003 -0.00008 -0.00005 2.13454 D1 3.00955 -0.00019 0.00011 -0.00071 -0.00060 3.00895 D2 -0.16573 0.00018 0.00020 -0.00074 -0.00054 -0.16628 D3 0.40045 -0.00016 0.00319 -0.00007 0.00312 0.40357 D4 -2.77483 0.00022 0.00328 -0.00010 0.00318 -2.77166 D5 0.17453 0.00067 0.00000 0.00000 0.00000 0.17453 D6 -2.97190 0.00043 0.00031 -0.00004 0.00027 -2.97163 D7 -2.93352 0.00029 -0.00008 0.00003 -0.00005 -2.93357 D8 0.20323 0.00006 0.00023 -0.00002 0.00022 0.20345 D9 -3.12861 -0.00013 0.00014 0.00039 0.00053 -3.12808 D10 0.04288 -0.00010 0.00071 0.00118 0.00189 0.04477 D11 0.01781 0.00011 -0.00018 0.00043 0.00026 0.01807 D12 -3.09388 0.00014 0.00040 0.00123 0.00162 -3.09226 D13 3.13043 0.00012 -0.00010 -0.00031 -0.00041 3.13002 D14 -0.01199 0.00013 -0.00030 0.00003 -0.00026 -0.01225 D15 -0.01567 -0.00011 0.00019 -0.00035 -0.00016 -0.01582 D16 3.12510 -0.00009 -0.00001 -0.00001 -0.00001 3.12509 D17 -0.00461 -0.00005 0.00010 -0.00024 -0.00014 -0.00475 D18 3.10866 -0.00007 -0.00044 -0.00099 -0.00143 3.10723 D19 0.01217 0.00003 0.00007 0.00010 0.00017 0.01234 D20 -3.13410 0.00000 0.00008 0.00028 0.00036 -3.13374 D21 -3.13061 0.00003 0.00004 0.00000 0.00005 -3.13056 D22 0.00631 0.00001 0.00006 0.00018 0.00024 0.00655 D23 0.00191 0.00004 -0.00014 0.00010 -0.00004 0.00188 D24 -3.13883 0.00003 0.00006 -0.00025 -0.00019 -3.13901 D25 -3.13849 0.00003 -0.00012 0.00020 0.00008 -3.13840 D26 0.00396 0.00002 0.00009 -0.00015 -0.00006 0.00390 D27 -0.01084 -0.00003 -0.00004 -0.00004 -0.00008 -0.01092 D28 3.13523 0.00000 -0.00006 -0.00021 -0.00027 3.13497 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.004398 0.001800 NO RMS Displacement 0.000919 0.001200 YES Predicted change in Energy=-3.203522D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.027677 -0.018663 -0.011991 2 6 0 0.007651 0.114559 1.354625 3 6 0 1.335987 0.074956 2.056673 4 6 0 2.578102 0.114371 1.409558 5 6 0 2.549654 -0.053354 4.127667 6 6 0 3.728012 -0.024890 3.377679 7 7 0 3.755029 0.063684 2.042100 8 6 0 1.334784 -0.001331 3.454163 9 1 0 0.382341 -0.017116 3.974111 10 1 0 -0.879222 -0.109616 -0.450699 11 1 0 0.801035 -0.468508 -0.479436 12 8 0 -1.035287 0.293371 1.971152 13 1 0 2.641117 0.219837 0.327246 14 1 0 4.697342 -0.071320 3.871260 15 1 0 2.589955 -0.115977 5.210981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.373240 0.000000 3 C 2.449451 1.502969 0.000000 4 C 2.922870 2.571038 1.401129 0.000000 5 C 4.847508 3.765599 2.403844 2.723427 0.000000 6 C 5.018204 4.237131 2.734375 2.283678 1.397075 7 N 4.256667 3.810255 2.419112 1.337099 2.411684 8 C 3.704464 2.486518 1.399571 2.395753 1.390044 9 H 4.001849 2.649422 2.143475 3.378696 2.173048 10 H 1.011536 2.023856 3.350841 3.932406 5.720297 11 H 1.009429 2.081635 2.648278 2.658198 4.945242 12 O 2.271589 1.224664 2.382847 3.661149 4.197926 13 H 2.646135 2.828733 2.171468 1.089263 3.811325 14 H 6.073564 5.325524 3.822673 3.253557 2.163015 15 H 5.818434 4.646818 3.399786 3.808413 1.085870 6 7 8 9 10 6 C 0.000000 7 N 1.338786 0.000000 8 C 2.394565 2.802808 0.000000 9 H 3.398427 3.887701 1.085239 0.000000 10 H 5.990848 5.265013 4.490156 4.602069 0.000000 11 H 4.862235 3.920134 3.997042 4.495903 1.718399 12 O 4.976809 4.796344 2.811301 2.473442 2.460105 13 H 3.247518 2.050830 3.396031 4.296259 3.620294 14 H 1.088751 2.062040 3.389050 4.316567 7.055414 15 H 2.159737 3.381047 2.162176 2.532426 6.640019 11 12 13 14 15 11 H 0.000000 12 O 3.155618 0.000000 13 H 2.123783 4.027876 0.000000 14 H 5.853847 6.050327 4.107660 0.000000 15 H 5.975396 4.879184 4.895533 2.497584 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8844868 1.2314007 0.9396497 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.2103617976 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.64D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.000297 0.000519 -0.000376 Rot= 1.000000 -0.000026 0.000022 0.000010 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986737030 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000055041 -0.000618950 0.000070981 2 6 0.000031157 0.001219970 -0.000086021 3 6 -0.000008018 -0.001277719 -0.000028826 4 6 0.000018843 0.000682612 0.000055616 5 6 0.000014245 0.000008824 0.000000006 6 6 -0.000007032 -0.000010399 0.000017686 7 7 -0.000011209 0.000003000 -0.000015470 8 6 -0.000013765 -0.000005419 -0.000020484 9 1 0.000002400 0.000001399 0.000001902 10 1 0.000009346 -0.000004654 0.000006105 11 1 0.000001756 0.000000728 0.000010524 12 8 0.000016742 -0.000004314 -0.000010441 13 1 0.000004167 -0.000005140 -0.000002323 14 1 -0.000000945 0.000006577 0.000000222 15 1 -0.000002649 0.000003485 0.000000524 ------------------------------------------------------------------- Cartesian Forces: Max 0.001277719 RMS 0.000297892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000661889 RMS 0.000121773 Search for a local minimum. Step number 4 out of a maximum of 75 on scan point 3 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.33D-07 DEPred=-3.20D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 5.70D-03 DXMaxT set to 3.10D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00563 0.01392 0.01570 0.01806 0.02154 Eigenvalues --- 0.02191 0.02351 0.02400 0.02466 0.03099 Eigenvalues --- 0.03986 0.10973 0.12919 0.15782 0.15955 Eigenvalues --- 0.16001 0.16084 0.21992 0.23240 0.23334 Eigenvalues --- 0.23759 0.24541 0.30341 0.32988 0.34965 Eigenvalues --- 0.35293 0.35393 0.35797 0.42207 0.43903 Eigenvalues --- 0.44661 0.45228 0.46346 0.48235 0.49486 Eigenvalues --- 0.56057 0.56541 0.910141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.67079883D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05587 -0.05138 -0.00449 Iteration 1 RMS(Cart)= 0.00008330 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59505 -0.00003 -0.00001 -0.00005 -0.00006 2.59499 R2 1.91153 -0.00001 -0.00001 -0.00001 -0.00002 1.91151 R3 1.90754 -0.00001 0.00000 -0.00001 -0.00001 1.90754 R4 2.84020 0.00002 0.00001 0.00006 0.00007 2.84027 R5 2.31428 -0.00002 0.00000 -0.00002 -0.00002 2.31426 R6 2.64775 0.00001 0.00000 0.00001 0.00002 2.64776 R7 2.64481 -0.00001 0.00000 -0.00002 -0.00002 2.64478 R8 2.52675 -0.00001 0.00000 -0.00002 -0.00002 2.52673 R9 2.05841 0.00000 0.00000 0.00001 0.00001 2.05842 R10 2.64009 -0.00001 0.00000 -0.00002 -0.00002 2.64007 R11 2.62680 0.00001 0.00000 0.00002 0.00002 2.62683 R12 2.05200 0.00000 0.00000 0.00000 0.00000 2.05200 R13 2.52994 0.00001 0.00000 0.00002 0.00002 2.52996 R14 2.05744 0.00000 0.00000 0.00000 0.00000 2.05744 R15 2.05081 0.00000 0.00000 -0.00001 -0.00001 2.05080 A1 2.01226 0.00000 -0.00002 -0.00001 -0.00003 2.01222 A2 2.11210 -0.00001 -0.00005 -0.00009 -0.00014 2.11196 A3 2.03306 0.00001 0.00000 0.00003 0.00003 2.03309 A4 2.03690 0.00000 0.00000 -0.00003 -0.00003 2.03687 A5 2.12655 0.00002 0.00001 0.00003 0.00003 2.12658 A6 2.11923 0.00000 -0.00001 0.00000 0.00000 2.11923 A7 2.17369 0.00001 0.00001 0.00006 0.00006 2.17375 A8 2.05679 -0.00001 -0.00001 -0.00003 -0.00004 2.05675 A9 2.05269 -0.00001 0.00000 -0.00002 -0.00002 2.05267 A10 2.16610 0.00000 0.00000 0.00001 0.00002 2.16612 A11 2.10937 0.00000 0.00000 0.00002 0.00002 2.10939 A12 2.00733 -0.00001 -0.00001 -0.00002 -0.00003 2.00730 A13 2.06722 0.00000 0.00000 0.00000 0.00000 2.06723 A14 2.10068 0.00000 0.00000 0.00000 0.00000 2.10068 A15 2.11528 0.00000 0.00000 -0.00001 -0.00001 2.11527 A16 2.15785 0.00000 0.00000 -0.00001 -0.00002 2.15783 A17 2.10214 0.00000 0.00000 0.00002 0.00002 2.10216 A18 2.02318 0.00000 0.00000 0.00000 0.00000 2.02318 A19 2.04506 0.00000 0.00000 0.00000 0.00000 2.04506 A20 2.07726 0.00000 0.00000 0.00001 0.00001 2.07727 A21 2.07139 0.00000 0.00000 0.00002 0.00002 2.07141 A22 2.13454 -0.00001 0.00000 -0.00003 -0.00003 2.13450 D1 3.00895 -0.00018 -0.00004 -0.00014 -0.00018 3.00878 D2 -0.16628 0.00018 -0.00003 -0.00014 -0.00018 -0.16646 D3 0.40357 -0.00018 0.00010 -0.00001 0.00009 0.40367 D4 -2.77166 0.00018 0.00010 -0.00001 0.00009 -2.77156 D5 0.17453 0.00066 0.00000 0.00000 0.00000 0.17453 D6 -2.97163 0.00042 0.00001 -0.00005 -0.00004 -2.97167 D7 -2.93357 0.00030 0.00000 0.00000 0.00000 -2.93357 D8 0.20345 0.00006 0.00001 -0.00005 -0.00004 0.20341 D9 -3.12808 -0.00012 0.00003 0.00012 0.00015 -3.12793 D10 0.04477 -0.00014 0.00009 -0.00023 -0.00014 0.04463 D11 0.01807 0.00012 0.00002 0.00017 0.00019 0.01826 D12 -3.09226 0.00010 0.00008 -0.00018 -0.00010 -3.09236 D13 3.13002 0.00012 -0.00002 0.00002 0.00000 3.13002 D14 -0.01225 0.00013 -0.00001 -0.00008 -0.00008 -0.01234 D15 -0.01582 -0.00011 -0.00001 -0.00003 -0.00004 -0.01586 D16 3.12509 -0.00009 0.00000 -0.00012 -0.00012 3.12497 D17 -0.00475 -0.00005 -0.00001 -0.00013 -0.00014 -0.00490 D18 3.10723 -0.00003 -0.00007 0.00020 0.00013 3.10736 D19 0.01234 0.00003 0.00001 0.00019 0.00019 0.01253 D20 -3.13374 0.00000 0.00002 0.00004 0.00006 -3.13368 D21 -3.13056 0.00004 0.00000 0.00013 0.00013 -3.13043 D22 0.00655 0.00001 0.00001 -0.00001 0.00000 0.00655 D23 0.00188 0.00004 0.00000 -0.00014 -0.00014 0.00174 D24 -3.13901 0.00002 -0.00001 -0.00004 -0.00005 -3.13906 D25 -3.13840 0.00003 0.00001 -0.00008 -0.00007 -3.13848 D26 0.00390 0.00002 -0.00001 0.00002 0.00001 0.00391 D27 -0.01092 -0.00003 0.00000 -0.00005 -0.00005 -0.01098 D28 3.13497 0.00001 -0.00001 0.00009 0.00007 3.13504 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000251 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-8.479291D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3732 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0115 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0094 -DE/DX = 0.0 ! ! R4 R(2,3) 1.503 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2247 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4011 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3996 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3371 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0893 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3971 -DE/DX = 0.0 ! ! R11 R(5,8) 1.39 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3388 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0852 -DE/DX = 0.0 ! ! A1 A(2,1,10) 115.2939 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.0142 -DE/DX = 0.0 ! ! A3 A(10,1,11) 116.4856 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.7058 -DE/DX = 0.0 ! ! A5 A(1,2,12) 121.8422 -DE/DX = 0.0 ! ! A6 A(3,2,12) 121.4232 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.5433 -DE/DX = 0.0 ! ! A8 A(2,3,8) 117.8456 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.6107 -DE/DX = 0.0 ! ! A10 A(3,4,7) 124.1083 -DE/DX = 0.0 ! ! A11 A(3,4,13) 120.8582 -DE/DX = 0.0 ! ! A12 A(7,4,13) 115.0115 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.4433 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.3602 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.1965 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.6357 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.4439 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.9199 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.1732 -DE/DX = 0.0 ! ! A20 A(3,8,5) 119.0183 -DE/DX = 0.0 ! ! A21 A(3,8,9) 118.6817 -DE/DX = 0.0 ! ! A22 A(5,8,9) 122.3 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 172.4003 -DE/DX = -0.0002 ! ! D2 D(10,1,2,12) -9.527 -DE/DX = 0.0002 ! ! D3 D(11,1,2,3) 23.1231 -DE/DX = -0.0002 ! ! D4 D(11,1,2,12) -158.8042 -DE/DX = 0.0002 ! ! D5 D(1,2,3,4) 10.0 -DE/DX = 0.0007 ! ! D6 D(1,2,3,8) -170.262 -DE/DX = 0.0004 ! ! D7 D(12,2,3,4) -168.0814 -DE/DX = 0.0003 ! ! D8 D(12,2,3,8) 11.6566 -DE/DX = 0.0001 ! ! D9 D(2,3,4,7) -179.226 -DE/DX = -0.0001 ! ! D10 D(2,3,4,13) 2.5651 -DE/DX = -0.0001 ! ! D11 D(8,3,4,7) 1.0354 -DE/DX = 0.0001 ! ! D12 D(8,3,4,13) -177.1734 -DE/DX = 0.0001 ! ! D13 D(2,3,8,5) 179.3369 -DE/DX = 0.0001 ! ! D14 D(2,3,8,9) -0.702 -DE/DX = 0.0001 ! ! D15 D(4,3,8,5) -0.9066 -DE/DX = -0.0001 ! ! D16 D(4,3,8,9) 179.0545 -DE/DX = -0.0001 ! ! D17 D(3,4,7,6) -0.2722 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 178.0311 -DE/DX = 0.0 ! ! D19 D(8,5,6,7) 0.7068 -DE/DX = 0.0 ! ! D20 D(8,5,6,14) -179.55 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) -179.368 -DE/DX = 0.0 ! ! D22 D(15,5,6,14) 0.3753 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) 0.1074 -DE/DX = 0.0 ! ! D24 D(6,5,8,9) -179.8522 -DE/DX = 0.0 ! ! D25 D(15,5,8,3) -179.8172 -DE/DX = 0.0 ! ! D26 D(15,5,8,9) 0.2232 -DE/DX = 0.0 ! ! D27 D(5,6,7,4) -0.6258 -DE/DX = 0.0 ! ! D28 D(14,6,7,4) 179.6203 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01260483 RMS(Int)= 0.00798365 Iteration 2 RMS(Cart)= 0.00019542 RMS(Int)= 0.00798292 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00798292 Iteration 1 RMS(Cart)= 0.00686536 RMS(Int)= 0.00434231 Iteration 2 RMS(Cart)= 0.00373804 RMS(Int)= 0.00485106 Iteration 3 RMS(Cart)= 0.00203443 RMS(Int)= 0.00547768 Iteration 4 RMS(Cart)= 0.00110695 RMS(Int)= 0.00588963 Iteration 5 RMS(Cart)= 0.00060220 RMS(Int)= 0.00613015 Iteration 6 RMS(Cart)= 0.00032758 RMS(Int)= 0.00626521 Iteration 7 RMS(Cart)= 0.00017819 RMS(Int)= 0.00633984 Iteration 8 RMS(Cart)= 0.00009692 RMS(Int)= 0.00638077 Iteration 9 RMS(Cart)= 0.00005272 RMS(Int)= 0.00640312 Iteration 10 RMS(Cart)= 0.00002868 RMS(Int)= 0.00641531 Iteration 11 RMS(Cart)= 0.00001560 RMS(Int)= 0.00642195 Iteration 12 RMS(Cart)= 0.00000848 RMS(Int)= 0.00642556 Iteration 13 RMS(Cart)= 0.00000461 RMS(Int)= 0.00642753 Iteration 14 RMS(Cart)= 0.00000251 RMS(Int)= 0.00642860 Iteration 15 RMS(Cart)= 0.00000137 RMS(Int)= 0.00642918 Iteration 16 RMS(Cart)= 0.00000074 RMS(Int)= 0.00642950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.024527 -0.043954 -0.011110 2 6 0 0.012494 0.146780 1.348845 3 6 0 1.339108 0.079398 2.052163 4 6 0 2.582948 0.138941 1.409798 5 6 0 2.547922 -0.066900 4.125003 6 6 0 3.728138 -0.028056 3.378509 7 7 0 3.758349 0.081248 2.044549 8 6 0 1.334726 -0.007717 3.449048 9 1 0 0.381066 -0.027827 3.966609 10 1 0 -0.885704 -0.135855 -0.442647 11 1 0 0.787291 -0.527957 -0.461671 12 8 0 -1.027095 0.346928 1.964482 13 1 0 2.648619 0.265845 0.329924 14 1 0 4.696287 -0.079274 3.873933 15 1 0 2.585499 -0.141600 5.207655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.373317 0.000000 3 C 2.449578 1.503031 0.000000 4 C 2.932226 2.571188 1.401183 0.000000 5 C 4.845150 3.765781 2.404018 2.723222 0.000000 6 C 5.020608 4.237466 2.734631 2.283675 1.397023 7 N 4.264134 3.810476 2.419253 1.337089 2.411508 8 C 3.700085 2.486568 1.399606 2.395435 1.390058 9 H 3.993698 2.649343 2.143466 3.378369 2.172988 10 H 1.011528 2.023879 3.349657 3.941904 5.714715 11 H 1.009492 2.081717 2.644379 2.677972 4.934569 12 O 2.271928 1.224669 2.382892 3.658325 4.197600 13 H 2.664234 2.828698 2.171564 1.089287 3.810969 14 H 6.076195 5.325888 3.822914 3.253580 2.163022 15 H 5.814088 4.646927 3.399921 3.808205 1.085876 6 7 8 9 10 6 C 0.000000 7 N 1.338771 0.000000 8 C 2.394538 2.802585 0.000000 9 H 3.398346 3.887448 1.085237 0.000000 10 H 5.991694 5.272619 4.482412 4.588890 0.000000 11 H 4.862660 3.934394 3.982971 4.474909 1.718435 12 O 4.975171 4.793482 2.812100 2.476261 2.459134 13 H 3.247400 2.050736 3.395599 4.295756 3.640010 14 H 1.088751 2.062071 3.389062 4.316522 7.056535 15 H 2.159697 3.380898 2.162188 2.532324 6.631379 11 12 13 14 15 11 H 0.000000 12 O 3.153353 0.000000 13 H 2.172853 4.023584 0.000000 14 H 5.854829 6.048532 4.107560 0.000000 15 H 5.960208 4.879310 4.895126 2.497623 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8851158 1.2292630 0.9407412 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1678331180 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 off. 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 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.005754 0.023245 -0.005187 Rot= 0.999997 0.000638 0.000349 0.002269 Ang= 0.27 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986707652 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000320224 0.001084070 -0.000177225 2 6 -0.000679518 -0.005609110 0.000759623 3 6 0.000242556 0.002652835 -0.000018345 4 6 -0.000097188 -0.000103912 -0.000454809 5 6 -0.000061133 -0.000177021 0.000024219 6 6 0.000036880 0.000120656 -0.000061124 7 7 0.000101836 0.000012557 0.000191281 8 6 -0.000103629 -0.000613780 -0.000015370 9 1 0.000021341 0.000067133 0.000060830 10 1 0.000010354 0.000130371 0.000009976 11 1 0.000292420 0.000236696 0.000166887 12 8 0.000286581 0.002313848 -0.000358782 13 1 -0.000357028 -0.000093387 -0.000131868 14 1 -0.000000081 -0.000034440 0.000005682 15 1 -0.000013612 0.000013484 -0.000000977 ------------------------------------------------------------------- Cartesian Forces: Max 0.005609110 RMS 0.001027826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001396519 RMS 0.000455416 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 4 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00563 0.01391 0.01569 0.01805 0.02154 Eigenvalues --- 0.02191 0.02351 0.02399 0.02466 0.03100 Eigenvalues --- 0.03990 0.10973 0.12920 0.15782 0.15955 Eigenvalues --- 0.16000 0.16084 0.21991 0.23235 0.23327 Eigenvalues --- 0.23757 0.24585 0.30343 0.32971 0.34965 Eigenvalues --- 0.35293 0.35393 0.35789 0.42207 0.43902 Eigenvalues --- 0.44657 0.45227 0.46345 0.48238 0.49486 Eigenvalues --- 0.56057 0.56541 0.910151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.26352713D-04 EMin= 5.62689988D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01517036 RMS(Int)= 0.00021110 Iteration 2 RMS(Cart)= 0.00027909 RMS(Int)= 0.00005486 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00005486 Iteration 1 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59519 -0.00020 0.00000 0.00048 0.00048 2.59567 R2 1.91151 -0.00002 0.00000 0.00007 0.00007 1.91158 R3 1.90766 0.00003 0.00000 0.00012 0.00012 1.90779 R4 2.84032 -0.00047 0.00000 -0.00148 -0.00148 2.83884 R5 2.31429 -0.00004 0.00000 -0.00036 -0.00036 2.31392 R6 2.64785 -0.00023 0.00000 -0.00023 -0.00023 2.64762 R7 2.64487 -0.00002 0.00000 -0.00023 -0.00023 2.64465 R8 2.52673 0.00015 0.00000 0.00028 0.00028 2.52701 R9 2.05845 0.00010 0.00000 -0.00013 -0.00013 2.05832 R10 2.63999 0.00016 0.00000 0.00045 0.00044 2.64043 R11 2.62683 -0.00001 0.00000 0.00002 0.00002 2.62685 R12 2.05201 0.00000 0.00000 -0.00001 -0.00001 2.05200 R13 2.52991 0.00007 0.00000 -0.00005 -0.00005 2.52986 R14 2.05744 0.00000 0.00000 0.00003 0.00003 2.05748 R15 2.05080 0.00001 0.00000 0.00015 0.00015 2.05095 A1 2.01219 0.00016 0.00000 0.00173 0.00173 2.01392 A2 2.11203 -0.00028 0.00000 -0.00315 -0.00315 2.10888 A3 2.03304 0.00023 0.00000 0.00120 0.00120 2.03424 A4 2.03691 -0.00112 0.00000 -0.00385 -0.00410 2.03282 A5 2.12697 0.00054 0.00000 0.00215 0.00190 2.12887 A6 2.11921 0.00061 0.00000 0.00222 0.00197 2.12118 A7 2.17376 -0.00103 0.00000 -0.00458 -0.00462 2.16914 A8 2.05675 0.00066 0.00000 0.00331 0.00327 2.06002 A9 2.05215 0.00038 0.00000 0.00176 0.00173 2.05388 A10 2.16626 -0.00016 0.00000 -0.00080 -0.00080 2.16546 A11 2.10942 -0.00030 0.00000 -0.00274 -0.00274 2.10668 A12 2.00717 0.00045 0.00000 0.00345 0.00345 2.01061 A13 2.06723 0.00000 0.00000 0.00009 0.00008 2.06732 A14 2.10068 0.00001 0.00000 -0.00018 -0.00018 2.10051 A15 2.11527 -0.00001 0.00000 0.00009 0.00009 2.11536 A16 2.15767 0.00008 0.00000 0.00056 0.00055 2.15822 A17 2.10223 -0.00004 0.00000 -0.00052 -0.00052 2.10172 A18 2.02325 -0.00003 0.00000 -0.00002 -0.00002 2.02324 A19 2.04509 -0.00007 0.00000 -0.00024 -0.00025 2.04484 A20 2.07745 -0.00022 0.00000 -0.00110 -0.00110 2.07635 A21 2.07132 0.00017 0.00000 0.00144 0.00143 2.07276 A22 2.13442 0.00005 0.00000 -0.00033 -0.00034 2.13408 D1 2.98485 0.00109 0.00000 0.02489 0.02489 3.00974 D2 -0.14255 -0.00096 0.00000 -0.01601 -0.01601 -0.15856 D3 0.37978 0.00080 0.00000 0.02486 0.02486 0.40464 D4 -2.74762 -0.00124 0.00000 -0.01604 -0.01604 -2.76366 D5 0.26180 -0.00098 0.00000 0.00000 0.00001 0.26180 D6 -2.91566 -0.00064 0.00000 0.01688 0.01687 -2.89878 D7 -2.89392 0.00105 0.00000 0.04070 0.04071 -2.85321 D8 0.21182 0.00140 0.00000 0.05758 0.05757 0.26939 D9 3.13880 0.00019 0.00000 0.00726 0.00723 -3.13715 D10 0.02679 0.00014 0.00000 0.01111 0.01108 0.03787 D11 0.03298 -0.00016 0.00000 -0.00961 -0.00961 0.02337 D12 -3.07903 -0.00021 0.00000 -0.00576 -0.00576 -3.08479 D13 -3.13791 -0.00019 0.00000 -0.00868 -0.00872 3.13656 D14 0.00491 -0.00021 0.00000 -0.01127 -0.01131 -0.00640 D15 -0.02964 0.00010 0.00000 0.00687 0.00688 -0.02276 D16 3.11318 0.00009 0.00000 0.00428 0.00429 3.11747 D17 -0.01098 0.00009 0.00000 0.00584 0.00583 -0.00515 D18 3.10260 0.00013 0.00000 0.00211 0.00208 3.10468 D19 0.01613 -0.00009 0.00000 -0.00279 -0.00279 0.01334 D20 -3.13414 0.00000 0.00000 0.00015 0.00016 -3.13398 D21 -3.12542 -0.00005 0.00000 -0.00261 -0.00261 -3.12803 D22 0.00749 0.00003 0.00000 0.00034 0.00034 0.00783 D23 0.00714 0.00000 0.00000 -0.00121 -0.00122 0.00593 D24 -3.13572 0.00002 0.00000 0.00148 0.00147 -3.13425 D25 -3.13449 -0.00003 0.00000 -0.00140 -0.00140 -3.13589 D26 0.00583 -0.00001 0.00000 0.00130 0.00129 0.00712 D27 -0.01437 0.00004 0.00000 0.00059 0.00059 -0.01378 D28 3.13554 -0.00004 0.00000 -0.00223 -0.00223 3.13331 Item Value Threshold Converged? Maximum Force 0.001497 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.071513 0.001800 NO RMS Displacement 0.015239 0.001200 NO Predicted change in Energy=-1.140837D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.031981 -0.056370 -0.008715 2 6 0 0.011039 0.143596 1.350062 3 6 0 1.335929 0.086291 2.055845 4 6 0 2.577601 0.147510 1.409720 5 6 0 2.548754 -0.073348 4.124340 6 6 0 3.727261 -0.025162 3.375254 7 7 0 3.754646 0.091210 2.041860 8 6 0 1.333709 -0.012859 3.451813 9 1 0 0.381516 -0.038552 3.971986 10 1 0 -0.875088 -0.133292 -0.449821 11 1 0 0.790583 -0.558780 -0.446107 12 8 0 -1.026438 0.384771 1.954063 13 1 0 2.636848 0.278217 0.329999 14 1 0 4.696500 -0.077283 3.868487 15 1 0 2.589335 -0.155949 5.206303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.373571 0.000000 3 C 2.446025 1.502247 0.000000 4 C 2.921250 2.567258 1.401061 0.000000 5 C 4.839067 3.766123 2.403144 2.723742 0.000000 6 C 5.010720 4.235587 2.733447 2.283607 1.397258 7 N 4.252631 3.807352 2.418763 1.337238 2.412048 8 C 3.697518 2.488230 1.399486 2.396482 1.390067 9 H 3.996056 2.654226 2.144315 3.379735 2.172866 10 H 1.011566 2.025208 3.348907 3.931641 5.713951 11 H 1.009556 2.080202 2.640697 2.671398 4.920954 12 O 2.273181 1.224476 2.383323 3.652629 4.207371 13 H 2.648020 2.820199 2.169740 1.089216 3.811611 14 H 6.065548 5.323983 3.821762 3.253583 2.162935 15 H 5.809164 4.648434 3.399279 3.808709 1.085871 6 7 8 9 10 6 C 0.000000 7 N 1.338743 0.000000 8 C 2.394808 2.803521 0.000000 9 H 3.398571 3.888474 1.085317 0.000000 10 H 5.985358 5.262444 4.485090 4.597870 0.000000 11 H 4.848878 3.924045 3.973259 4.467383 1.719161 12 O 4.978502 4.790893 2.823412 2.496707 2.463729 13 H 3.248787 2.053025 3.395381 4.295455 3.620933 14 H 1.088769 2.062049 3.389119 4.316399 7.049363 15 H 2.159796 3.381233 2.162246 2.532151 6.632834 11 12 13 14 15 11 H 0.000000 12 O 3.154785 0.000000 13 H 2.170622 4.008566 0.000000 14 H 5.839841 6.052316 4.109677 0.000000 15 H 5.945378 4.893185 4.895824 2.497215 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8813933 1.2297878 0.9423101 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.2206858462 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 off. 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-13362/138611/Gau-16077.chk" B after Tr= 0.000662 0.008534 -0.002746 Rot= 0.999999 0.000856 0.000222 0.001308 Ang= 0.18 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986821451 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000004164 -0.000189282 0.000073820 2 6 -0.000091865 0.000355647 -0.000102365 3 6 0.000029291 -0.000455392 0.000028214 4 6 0.000007883 0.000323673 0.000002477 5 6 0.000018362 0.000015580 0.000008380 6 6 0.000002686 -0.000036581 0.000015005 7 7 0.000002176 -0.000007452 0.000019434 8 6 -0.000018187 0.000001274 -0.000046181 9 1 0.000008306 -0.000000113 0.000018080 10 1 0.000011468 -0.000002736 0.000005810 11 1 0.000029661 0.000013086 0.000000195 12 8 0.000026467 0.000016780 0.000004872 13 1 -0.000017592 -0.000053018 -0.000027103 14 1 -0.000002814 0.000014781 -0.000001726 15 1 -0.000001678 0.000003753 0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000455392 RMS 0.000106710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191592 RMS 0.000042188 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 4 out of 73 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= -1.14D-04 DEPred=-1.14D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 8.80D-02 DXNew= 5.2085D-01 2.6399D-01 Trust test= 9.98D-01 RLast= 8.80D-02 DXMaxT set to 3.10D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00564 0.01411 0.01569 0.01807 0.02154 Eigenvalues --- 0.02191 0.02350 0.02405 0.02467 0.03104 Eigenvalues --- 0.03943 0.10973 0.12915 0.15777 0.15955 Eigenvalues --- 0.16001 0.16083 0.21991 0.23241 0.23332 Eigenvalues --- 0.23756 0.24555 0.30295 0.32939 0.34965 Eigenvalues --- 0.35293 0.35393 0.35750 0.42197 0.43900 Eigenvalues --- 0.44644 0.45227 0.46347 0.48208 0.49464 Eigenvalues --- 0.56052 0.56532 0.910141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.49972402D-07 EMin= 5.64289809D-03 Quartic linear search produced a step of 0.00411. Iteration 1 RMS(Cart)= 0.00075355 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59567 -0.00006 0.00000 -0.00026 -0.00026 2.59541 R2 1.91158 -0.00001 0.00000 -0.00007 -0.00007 1.91151 R3 1.90779 0.00001 0.00000 -0.00005 -0.00005 1.90773 R4 2.83884 0.00004 -0.00001 0.00022 0.00022 2.83905 R5 2.31392 -0.00002 0.00000 -0.00002 -0.00002 2.31391 R6 2.64762 0.00001 0.00000 0.00002 0.00002 2.64764 R7 2.64465 -0.00001 0.00000 -0.00003 -0.00003 2.64462 R8 2.52701 0.00002 0.00000 0.00002 0.00002 2.52703 R9 2.05832 0.00002 0.00000 0.00004 0.00004 2.05836 R10 2.64043 -0.00001 0.00000 -0.00003 -0.00003 2.64040 R11 2.62685 0.00002 0.00000 0.00004 0.00004 2.62689 R12 2.05200 0.00000 0.00000 0.00000 0.00000 2.05200 R13 2.52986 0.00001 0.00000 0.00000 0.00000 2.52985 R14 2.05748 0.00000 0.00000 -0.00001 -0.00001 2.05747 R15 2.05095 0.00000 0.00000 0.00000 0.00000 2.05095 A1 2.01392 0.00001 0.00001 0.00042 0.00042 2.01435 A2 2.10888 -0.00001 -0.00001 0.00043 0.00042 2.10930 A3 2.03424 0.00001 0.00000 0.00054 0.00055 2.03479 A4 2.03282 -0.00010 -0.00002 -0.00015 -0.00017 2.03265 A5 2.12887 0.00007 0.00001 0.00016 0.00017 2.12904 A6 2.12118 0.00002 0.00001 -0.00001 0.00000 2.12118 A7 2.16914 -0.00005 -0.00002 -0.00003 -0.00005 2.16909 A8 2.06002 0.00005 0.00001 0.00006 0.00008 2.06010 A9 2.05388 0.00001 0.00001 -0.00005 -0.00004 2.05384 A10 2.16546 -0.00001 0.00000 -0.00001 -0.00001 2.16545 A11 2.10668 -0.00001 -0.00001 0.00004 0.00002 2.10670 A12 2.01061 0.00003 0.00001 0.00001 0.00003 2.01064 A13 2.06732 0.00000 0.00000 0.00001 0.00001 2.06732 A14 2.10051 0.00000 0.00000 -0.00001 -0.00001 2.10050 A15 2.11536 0.00000 0.00000 0.00000 0.00000 2.11536 A16 2.15822 -0.00001 0.00000 -0.00004 -0.00004 2.15818 A17 2.10172 0.00001 0.00000 0.00003 0.00003 2.10175 A18 2.02324 0.00000 0.00000 0.00001 0.00001 2.02325 A19 2.04484 0.00001 0.00000 0.00004 0.00004 2.04488 A20 2.07635 0.00000 0.00000 0.00004 0.00003 2.07638 A21 2.07276 0.00002 0.00001 0.00010 0.00010 2.07286 A22 2.13408 -0.00002 0.00000 -0.00014 -0.00014 2.13394 D1 3.00974 -0.00005 0.00010 0.00037 0.00047 3.01021 D2 -0.15856 0.00004 -0.00007 0.00041 0.00034 -0.15822 D3 0.40464 -0.00007 0.00010 -0.00252 -0.00242 0.40222 D4 -2.76366 0.00003 -0.00007 -0.00248 -0.00254 -2.76620 D5 0.26180 0.00019 0.00000 0.00000 0.00000 0.26180 D6 -2.89878 0.00011 0.00007 -0.00075 -0.00068 -2.89946 D7 -2.85321 0.00010 0.00017 -0.00005 0.00012 -2.85309 D8 0.26939 0.00002 0.00024 -0.00079 -0.00056 0.26883 D9 -3.13715 -0.00003 0.00003 -0.00017 -0.00014 -3.13729 D10 0.03787 -0.00008 0.00005 -0.00184 -0.00180 0.03608 D11 0.02337 0.00005 -0.00004 0.00057 0.00053 0.02390 D12 -3.08479 0.00000 -0.00002 -0.00110 -0.00112 -3.08591 D13 3.13656 0.00004 -0.00004 0.00045 0.00042 3.13697 D14 -0.00640 0.00004 -0.00005 0.00037 0.00033 -0.00607 D15 -0.02276 -0.00004 0.00003 -0.00024 -0.00021 -0.02297 D16 3.11747 -0.00004 0.00002 -0.00032 -0.00030 3.11717 D17 -0.00515 -0.00003 0.00002 -0.00047 -0.00045 -0.00559 D18 3.10468 0.00002 0.00001 0.00112 0.00113 3.10581 D19 0.01334 0.00002 -0.00001 0.00024 0.00023 0.01357 D20 -3.13398 0.00000 0.00000 -0.00010 -0.00010 -3.13408 D21 -3.12803 0.00002 -0.00001 0.00016 0.00015 -3.12788 D22 0.00783 0.00000 0.00000 -0.00018 -0.00018 0.00765 D23 0.00593 0.00001 -0.00001 -0.00013 -0.00013 0.00579 D24 -3.13425 0.00000 0.00001 -0.00005 -0.00004 -3.13430 D25 -3.13589 0.00001 -0.00001 -0.00005 -0.00005 -3.13594 D26 0.00712 0.00000 0.00001 0.00003 0.00004 0.00716 D27 -0.01378 -0.00001 0.00000 0.00005 0.00005 -0.01373 D28 3.13331 0.00001 -0.00001 0.00038 0.00037 3.13368 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.003855 0.001800 NO RMS Displacement 0.000754 0.001200 YES Predicted change in Energy=-1.763507D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.031889 -0.056373 -0.008526 2 6 0 0.010753 0.143196 1.350166 3 6 0 1.335768 0.085741 2.055947 4 6 0 2.577397 0.147214 1.409740 5 6 0 2.548826 -0.073092 4.124402 6 6 0 3.727264 -0.025124 3.375225 7 7 0 3.754495 0.090946 2.041803 8 6 0 1.333706 -0.012985 3.451931 9 1 0 0.381625 -0.038587 3.972314 10 1 0 -0.874897 -0.132865 -0.450202 11 1 0 0.791428 -0.556739 -0.446571 12 8 0 -1.026690 0.384264 1.954248 13 1 0 2.636560 0.276574 0.329831 14 1 0 4.696552 -0.076860 3.868390 15 1 0 2.589499 -0.155309 5.206392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.373433 0.000000 3 C 2.445884 1.502362 0.000000 4 C 2.921051 2.567338 1.401072 0.000000 5 C 4.839044 3.766296 2.403174 2.723737 0.000000 6 C 5.010643 4.235758 2.733503 2.283643 1.397241 7 N 4.252453 3.807453 2.418774 1.337247 2.412005 8 C 3.697482 2.488375 1.399472 2.396451 1.390090 9 H 3.996213 2.654478 2.144367 3.379752 2.172806 10 H 1.011528 2.025317 3.348972 3.931433 5.714233 11 H 1.009530 2.080294 2.640394 2.670416 4.920992 12 O 2.273154 1.224466 2.383415 3.652687 4.207501 13 H 2.647575 2.820236 2.169781 1.089237 3.811658 14 H 6.065475 5.324152 3.821814 3.253612 2.162934 15 H 5.809176 4.648604 3.399302 3.808705 1.085871 6 7 8 9 10 6 C 0.000000 7 N 1.338741 0.000000 8 C 2.394818 2.803477 0.000000 9 H 3.398529 3.888432 1.085317 0.000000 10 H 5.985431 5.262267 4.485414 4.598519 0.000000 11 H 4.848492 3.923170 3.973417 4.467993 1.719396 12 O 4.978640 4.790974 2.823531 2.496947 2.464111 13 H 3.248858 2.053067 3.395406 4.295549 3.620280 14 H 1.088765 2.062050 3.389138 4.316349 7.049427 15 H 2.159775 3.381195 2.162269 2.532051 6.633219 11 12 13 14 15 11 H 0.000000 12 O 3.155150 0.000000 13 H 2.168346 4.008706 0.000000 14 H 5.839449 6.052444 4.109730 0.000000 15 H 5.945603 4.893302 4.895874 2.497214 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8814269 1.2297935 0.9422813 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.2206613356 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 off. 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 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.000325 -0.000535 0.000227 Rot= 1.000000 0.000010 -0.000019 -0.000024 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986821618 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000013944 -0.000177825 0.000050623 2 6 -0.000004358 0.000371348 -0.000051673 3 6 0.000007533 -0.000384966 0.000013032 4 6 0.000009679 0.000175945 0.000013191 5 6 0.000006411 -0.000000734 0.000002547 6 6 -0.000004501 0.000010784 0.000009280 7 7 -0.000000363 0.000008178 -0.000006074 8 6 -0.000010115 0.000008164 -0.000023271 9 1 0.000001078 -0.000001452 0.000006106 10 1 0.000002071 -0.000007123 -0.000011306 11 1 0.000004644 -0.000008920 -0.000005206 12 8 0.000007449 -0.000006207 0.000006083 13 1 -0.000000434 0.000010599 -0.000001919 14 1 -0.000000312 0.000002402 -0.000002151 15 1 -0.000004837 -0.000000194 0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384966 RMS 0.000088986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200309 RMS 0.000037303 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 4 out of 73 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= -1.67D-07 DEPred=-1.76D-07 R= 9.45D-01 Trust test= 9.45D-01 RLast= 4.62D-03 DXMaxT set to 3.10D-01 ITU= 0 1 0 Eigenvalues --- 0.00570 0.01390 0.01569 0.01810 0.02155 Eigenvalues --- 0.02191 0.02377 0.02465 0.02506 0.03438 Eigenvalues --- 0.03960 0.11023 0.12796 0.15743 0.15838 Eigenvalues --- 0.16002 0.16077 0.21988 0.23244 0.23321 Eigenvalues --- 0.23834 0.24416 0.28537 0.32843 0.34963 Eigenvalues --- 0.35292 0.35380 0.35476 0.42160 0.43643 Eigenvalues --- 0.44598 0.45178 0.46257 0.48000 0.49496 Eigenvalues --- 0.56002 0.56575 0.910021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.94891 0.05109 Iteration 1 RMS(Cart)= 0.00007830 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59541 -0.00001 0.00001 -0.00002 -0.00001 2.59540 R2 1.91151 0.00000 0.00000 0.00001 0.00001 1.91152 R3 1.90773 0.00001 0.00000 0.00002 0.00002 1.90775 R4 2.83905 0.00002 -0.00001 0.00008 0.00006 2.83912 R5 2.31391 0.00000 0.00000 -0.00001 -0.00001 2.31390 R6 2.64764 0.00001 0.00000 0.00003 0.00003 2.64767 R7 2.64462 -0.00001 0.00000 -0.00004 -0.00003 2.64458 R8 2.52703 0.00000 0.00000 -0.00001 -0.00001 2.52702 R9 2.05836 0.00000 0.00000 0.00001 0.00001 2.05837 R10 2.64040 0.00000 0.00000 0.00000 0.00000 2.64040 R11 2.62689 0.00000 0.00000 0.00001 0.00001 2.62690 R12 2.05200 0.00000 0.00000 0.00000 0.00000 2.05200 R13 2.52985 0.00000 0.00000 0.00001 0.00001 2.52986 R14 2.05747 0.00000 0.00000 0.00000 0.00000 2.05746 R15 2.05095 0.00000 0.00000 0.00000 0.00000 2.05096 A1 2.01435 0.00001 -0.00002 0.00012 0.00010 2.01444 A2 2.10930 0.00000 -0.00002 -0.00001 -0.00003 2.10926 A3 2.03479 -0.00001 -0.00003 -0.00008 -0.00011 2.03468 A4 2.03265 -0.00002 0.00001 -0.00009 -0.00009 2.03257 A5 2.12904 0.00002 -0.00001 0.00010 0.00009 2.12913 A6 2.12118 0.00000 0.00000 -0.00001 -0.00001 2.12117 A7 2.16909 -0.00001 0.00000 -0.00003 -0.00003 2.16906 A8 2.06010 0.00000 0.00000 0.00002 0.00001 2.06011 A9 2.05384 0.00000 0.00000 0.00001 0.00001 2.05385 A10 2.16545 0.00000 0.00000 0.00000 0.00000 2.16544 A11 2.10670 0.00000 0.00000 -0.00001 -0.00001 2.10669 A12 2.01064 0.00000 0.00000 0.00001 0.00001 2.01065 A13 2.06732 0.00000 0.00000 0.00000 0.00000 2.06733 A14 2.10050 0.00000 0.00000 0.00002 0.00002 2.10052 A15 2.11536 0.00000 0.00000 -0.00002 -0.00002 2.11534 A16 2.15818 0.00000 0.00000 0.00000 0.00001 2.15819 A17 2.10175 0.00000 0.00000 0.00002 0.00002 2.10176 A18 2.02325 0.00000 0.00000 -0.00002 -0.00002 2.02322 A19 2.04488 0.00000 0.00000 -0.00001 -0.00001 2.04487 A20 2.07638 0.00000 0.00000 -0.00001 -0.00001 2.07637 A21 2.07286 0.00001 -0.00001 0.00006 0.00005 2.07292 A22 2.13394 -0.00001 0.00001 -0.00005 -0.00004 2.13390 D1 3.01021 -0.00005 -0.00002 -0.00002 -0.00004 3.01017 D2 -0.15822 0.00006 -0.00002 -0.00004 -0.00006 -0.15827 D3 0.40222 -0.00005 0.00012 -0.00005 0.00008 0.40230 D4 -2.76620 0.00006 0.00013 -0.00007 0.00006 -2.76614 D5 0.26180 0.00020 0.00000 0.00000 0.00000 0.26180 D6 -2.89946 0.00013 0.00003 -0.00012 -0.00008 -2.89954 D7 -2.85309 0.00009 -0.00001 0.00002 0.00001 -2.85308 D8 0.26883 0.00002 0.00003 -0.00009 -0.00007 0.26877 D9 -3.13729 -0.00004 0.00001 -0.00019 -0.00018 -3.13747 D10 0.03608 -0.00004 0.00009 0.00006 0.00015 0.03623 D11 0.02390 0.00003 -0.00003 -0.00007 -0.00010 0.02380 D12 -3.08591 0.00004 0.00006 0.00017 0.00023 -3.08568 D13 3.13697 0.00004 -0.00002 0.00007 0.00005 3.13702 D14 -0.00607 0.00004 -0.00002 0.00009 0.00008 -0.00600 D15 -0.02297 -0.00003 0.00001 -0.00004 -0.00003 -0.02300 D16 3.11717 -0.00003 0.00002 -0.00002 0.00000 3.11717 D17 -0.00559 -0.00001 0.00002 0.00012 0.00014 -0.00545 D18 3.10581 -0.00002 -0.00006 -0.00011 -0.00017 3.10563 D19 0.01357 0.00001 -0.00001 -0.00005 -0.00006 0.01351 D20 -3.13408 0.00000 0.00001 -0.00005 -0.00004 -3.13413 D21 -3.12788 0.00001 -0.00001 -0.00002 -0.00003 -3.12792 D22 0.00765 0.00000 0.00001 -0.00003 -0.00002 0.00763 D23 0.00579 0.00002 0.00001 0.00009 0.00010 0.00589 D24 -3.13430 0.00001 0.00000 0.00007 0.00007 -3.13423 D25 -3.13594 0.00001 0.00000 0.00007 0.00007 -3.13587 D26 0.00716 0.00001 0.00000 0.00005 0.00004 0.00720 D27 -0.01373 -0.00001 0.00000 -0.00006 -0.00006 -0.01379 D28 3.13368 0.00000 -0.00002 -0.00005 -0.00007 3.13361 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000265 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-7.934198D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3734 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0115 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0095 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5024 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2245 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4011 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3995 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3372 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0892 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3972 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3901 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3387 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0853 -DE/DX = 0.0 ! ! A1 A(2,1,10) 115.4136 -DE/DX = 0.0 ! ! A2 A(2,1,11) 120.8539 -DE/DX = 0.0 ! ! A3 A(10,1,11) 116.5846 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.4624 -DE/DX = 0.0 ! ! A5 A(1,2,12) 121.9848 -DE/DX = 0.0 ! ! A6 A(3,2,12) 121.5345 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.2798 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.0348 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.6762 -DE/DX = 0.0 ! ! A10 A(3,4,7) 124.071 -DE/DX = 0.0 ! ! A11 A(3,4,13) 120.7051 -DE/DX = 0.0 ! ! A12 A(7,4,13) 115.2012 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.449 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.3496 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.2014 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.6546 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.4211 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.9234 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.1631 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.9678 -DE/DX = 0.0 ! ! A21 A(3,8,9) 118.7663 -DE/DX = 0.0 ! ! A22 A(5,8,9) 122.2659 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 172.4722 -DE/DX = -0.0001 ! ! D2 D(10,1,2,12) -9.0652 -DE/DX = 0.0001 ! ! D3 D(11,1,2,3) 23.0455 -DE/DX = -0.0001 ! ! D4 D(11,1,2,12) -158.4919 -DE/DX = 0.0001 ! ! D5 D(1,2,3,4) 15.0001 -DE/DX = 0.0002 ! ! D6 D(1,2,3,8) -166.1269 -DE/DX = 0.0001 ! ! D7 D(12,2,3,4) -163.47 -DE/DX = 0.0001 ! ! D8 D(12,2,3,8) 15.403 -DE/DX = 0.0 ! ! D9 D(2,3,4,7) -179.7537 -DE/DX = 0.0 ! ! D10 D(2,3,4,13) 2.067 -DE/DX = 0.0 ! ! D11 D(8,3,4,7) 1.3695 -DE/DX = 0.0 ! ! D12 D(8,3,4,13) -176.8097 -DE/DX = 0.0 ! ! D13 D(2,3,8,5) 179.7353 -DE/DX = 0.0 ! ! D14 D(2,3,8,9) -0.3479 -DE/DX = 0.0 ! ! D15 D(4,3,8,5) -1.3162 -DE/DX = 0.0 ! ! D16 D(4,3,8,9) 178.6006 -DE/DX = 0.0 ! ! D17 D(3,4,7,6) -0.3203 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 177.9496 -DE/DX = 0.0 ! ! D19 D(8,5,6,7) 0.7775 -DE/DX = 0.0 ! ! D20 D(8,5,6,14) -179.5697 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) -179.2145 -DE/DX = 0.0 ! ! D22 D(15,5,6,14) 0.4383 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) 0.3318 -DE/DX = 0.0 ! ! D24 D(6,5,8,9) -179.5819 -DE/DX = 0.0 ! ! D25 D(15,5,8,3) -179.6763 -DE/DX = 0.0 ! ! D26 D(15,5,8,9) 0.41 -DE/DX = 0.0 ! ! D27 D(5,6,7,4) -0.7865 -DE/DX = 0.0 ! ! D28 D(14,6,7,4) 179.5465 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01271003 RMS(Int)= 0.00798467 Iteration 2 RMS(Cart)= 0.00019437 RMS(Int)= 0.00798394 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00798394 Iteration 1 RMS(Cart)= 0.00692805 RMS(Int)= 0.00434404 Iteration 2 RMS(Cart)= 0.00377408 RMS(Int)= 0.00485294 Iteration 3 RMS(Cart)= 0.00205476 RMS(Int)= 0.00547995 Iteration 4 RMS(Cart)= 0.00111832 RMS(Int)= 0.00589225 Iteration 5 RMS(Cart)= 0.00060853 RMS(Int)= 0.00613303 Iteration 6 RMS(Cart)= 0.00033109 RMS(Int)= 0.00626827 Iteration 7 RMS(Cart)= 0.00018013 RMS(Int)= 0.00634302 Iteration 8 RMS(Cart)= 0.00009800 RMS(Int)= 0.00638401 Iteration 9 RMS(Cart)= 0.00005331 RMS(Int)= 0.00640641 Iteration 10 RMS(Cart)= 0.00002900 RMS(Int)= 0.00641862 Iteration 11 RMS(Cart)= 0.00001578 RMS(Int)= 0.00642527 Iteration 12 RMS(Cart)= 0.00000858 RMS(Int)= 0.00642889 Iteration 13 RMS(Cart)= 0.00000467 RMS(Int)= 0.00643086 Iteration 14 RMS(Cart)= 0.00000254 RMS(Int)= 0.00643194 Iteration 15 RMS(Cart)= 0.00000138 RMS(Int)= 0.00643252 Iteration 16 RMS(Cart)= 0.00000075 RMS(Int)= 0.00643284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.026925 -0.081812 -0.006350 2 6 0 0.016942 0.174815 1.342964 3 6 0 1.339739 0.089807 2.050242 4 6 0 2.583525 0.171544 1.410240 5 6 0 2.546782 -0.086603 4.121147 6 6 0 3.727535 -0.027798 3.376554 7 7 0 3.758718 0.108869 2.045235 8 6 0 1.333780 -0.019634 3.445491 9 1 0 0.380181 -0.049811 3.962849 10 1 0 -0.883505 -0.159085 -0.440347 11 1 0 0.774303 -0.614888 -0.426540 12 8 0 -1.016053 0.437024 1.945885 13 1 0 2.645961 0.322476 0.333295 14 1 0 4.695336 -0.083976 3.872147 15 1 0 2.584010 -0.180928 5.202279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.373537 0.000000 3 C 2.445916 1.502419 0.000000 4 C 2.933789 2.567466 1.401173 0.000000 5 C 4.835901 3.766528 2.403481 2.723418 0.000000 6 C 5.014127 4.236159 2.733954 2.283613 1.397160 7 N 4.262821 3.807680 2.419059 1.337246 2.411724 8 C 3.691469 2.488472 1.399547 2.395967 1.390097 9 H 3.985016 2.654468 2.144367 3.379280 2.172688 10 H 1.011537 2.025461 3.347805 3.943892 5.707833 11 H 1.009606 2.080474 2.636430 2.695463 4.909402 12 O 2.273371 1.224478 2.383529 3.648884 4.207107 13 H 2.671733 2.820102 2.169852 1.089260 3.811168 14 H 6.069333 5.324576 3.822246 3.253617 2.162936 15 H 5.803303 4.648732 3.399536 3.808386 1.085878 6 7 8 9 10 6 C 0.000000 7 N 1.338679 0.000000 8 C 2.394762 2.803133 0.000000 9 H 3.398383 3.888051 1.085320 0.000000 10 H 5.987292 5.272585 4.476107 4.582246 0.000000 11 H 4.850751 3.942110 3.957268 4.443127 1.719382 12 O 4.976395 4.787066 2.824725 2.500924 2.463132 13 H 3.248679 2.052947 3.394793 4.294883 3.645210 14 H 1.088764 2.062049 3.389135 4.316243 7.051717 15 H 2.159716 3.380954 2.162267 2.531846 6.622943 11 12 13 14 15 11 H 0.000000 12 O 3.152823 0.000000 13 H 2.226905 4.002988 0.000000 14 H 5.842523 6.049950 4.109575 0.000000 15 H 5.928488 4.893509 4.895330 2.497268 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8825272 1.2268990 0.9437042 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1637608603 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.67D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.007057 0.022652 -0.006051 Rot= 0.999997 0.000646 0.000417 0.002222 Ang= 0.27 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986693905 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000466215 0.001500932 -0.000295871 2 6 -0.001045956 -0.006416773 0.001019581 3 6 0.000420385 0.003532400 0.000068982 4 6 -0.000142024 -0.000541409 -0.000555196 5 6 -0.000086606 -0.000181288 0.000034857 6 6 0.000055478 0.000116533 -0.000057980 7 7 0.000100315 0.000021986 0.000169831 8 6 -0.000155194 -0.000615992 -0.000031818 9 1 0.000027080 0.000058840 0.000075041 10 1 0.000005830 0.000128529 0.000001290 11 1 0.000330413 0.000284714 0.000135669 12 8 0.000395388 0.002299150 -0.000413431 13 1 -0.000354025 -0.000169918 -0.000155746 14 1 0.000001634 -0.000035008 0.000005855 15 1 -0.000018932 0.000017303 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.006416773 RMS 0.001208134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001548517 RMS 0.000510001 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 5 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00570 0.01390 0.01568 0.01809 0.02155 Eigenvalues --- 0.02191 0.02377 0.02465 0.02506 0.03438 Eigenvalues --- 0.03963 0.11023 0.12797 0.15743 0.15838 Eigenvalues --- 0.16002 0.16077 0.21987 0.23232 0.23314 Eigenvalues --- 0.23827 0.24453 0.28533 0.32823 0.34963 Eigenvalues --- 0.35292 0.35379 0.35471 0.42161 0.43641 Eigenvalues --- 0.44593 0.45177 0.46257 0.48001 0.49496 Eigenvalues --- 0.56001 0.56575 0.910041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.22995467D-04 EMin= 5.69691630D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01367379 RMS(Int)= 0.00019650 Iteration 2 RMS(Cart)= 0.00025792 RMS(Int)= 0.00005211 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005211 Iteration 1 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59561 -0.00020 0.00000 -0.00047 -0.00047 2.59514 R2 1.91153 -0.00002 0.00000 -0.00006 -0.00006 1.91147 R3 1.90788 0.00004 0.00000 -0.00001 -0.00001 1.90787 R4 2.83916 -0.00047 0.00000 -0.00068 -0.00068 2.83848 R5 2.31393 -0.00004 0.00000 -0.00040 -0.00040 2.31353 R6 2.64783 -0.00026 0.00000 -0.00017 -0.00017 2.64766 R7 2.64476 -0.00003 0.00000 -0.00048 -0.00048 2.64428 R8 2.52703 0.00015 0.00000 0.00023 0.00023 2.52725 R9 2.05840 0.00011 0.00000 -0.00001 -0.00001 2.05840 R10 2.64025 0.00020 0.00000 0.00047 0.00047 2.64072 R11 2.62690 -0.00003 0.00000 0.00010 0.00010 2.62700 R12 2.05201 0.00000 0.00000 -0.00001 -0.00001 2.05200 R13 2.52974 0.00010 0.00000 0.00004 0.00004 2.52977 R14 2.05747 0.00001 0.00000 0.00001 0.00001 2.05747 R15 2.05096 0.00001 0.00000 0.00017 0.00017 2.05113 A1 2.01442 0.00016 0.00000 0.00409 0.00407 2.01848 A2 2.10934 -0.00026 0.00000 -0.00099 -0.00101 2.10832 A3 2.03462 0.00023 0.00000 0.00281 0.00279 2.03741 A4 2.03251 -0.00116 0.00000 -0.00422 -0.00446 2.02806 A5 2.12922 0.00063 0.00000 0.00310 0.00287 2.13208 A6 2.12126 0.00057 0.00000 0.00186 0.00163 2.12288 A7 2.16908 -0.00108 0.00000 -0.00463 -0.00466 2.16442 A8 2.06007 0.00065 0.00000 0.00324 0.00322 2.06329 A9 2.05296 0.00045 0.00000 0.00198 0.00195 2.05492 A10 2.16575 -0.00019 0.00000 -0.00090 -0.00090 2.16486 A11 2.10663 -0.00028 0.00000 -0.00243 -0.00243 2.10420 A12 2.01043 0.00047 0.00000 0.00327 0.00327 2.01369 A13 2.06733 -0.00001 0.00000 0.00010 0.00009 2.06743 A14 2.10051 0.00002 0.00000 -0.00002 -0.00002 2.10049 A15 2.11534 -0.00001 0.00000 -0.00007 -0.00007 2.11527 A16 2.15794 0.00009 0.00000 0.00057 0.00056 2.15850 A17 2.10187 -0.00005 0.00000 -0.00039 -0.00039 2.10148 A18 2.02333 -0.00004 0.00000 -0.00015 -0.00015 2.02318 A19 2.04492 -0.00008 0.00000 -0.00025 -0.00025 2.04466 A20 2.07671 -0.00025 0.00000 -0.00119 -0.00119 2.07552 A21 2.07275 0.00020 0.00000 0.00195 0.00195 2.07470 A22 2.13372 0.00005 0.00000 -0.00076 -0.00077 2.13296 D1 2.98623 0.00123 0.00000 0.02591 0.02593 3.01216 D2 -0.13436 -0.00111 0.00000 -0.01398 -0.01398 -0.14835 D3 0.37841 0.00090 0.00000 0.01337 0.01338 0.39178 D4 -2.74219 -0.00144 0.00000 -0.02652 -0.02654 -2.76873 D5 0.34906 -0.00155 0.00000 0.00000 0.00000 0.34907 D6 -2.84349 -0.00101 0.00000 0.01414 0.01414 -2.82936 D7 -2.81342 0.00078 0.00000 0.03971 0.03971 -2.77372 D8 0.27721 0.00132 0.00000 0.05385 0.05384 0.33104 D9 3.12934 0.00029 0.00000 0.00402 0.00399 3.13334 D10 0.01844 0.00020 0.00000 0.00635 0.00634 0.02477 D11 0.03852 -0.00025 0.00000 -0.01011 -0.01011 0.02841 D12 -3.07238 -0.00034 0.00000 -0.00777 -0.00777 -3.08015 D13 -3.13085 -0.00026 0.00000 -0.00624 -0.00628 -3.13713 D14 0.01130 -0.00030 0.00000 -0.00891 -0.00894 0.00236 D15 -0.03678 0.00019 0.00000 0.00674 0.00675 -0.03003 D16 3.10536 0.00016 0.00000 0.00408 0.00409 3.10945 D17 -0.01153 0.00012 0.00000 0.00632 0.00632 -0.00521 D18 3.10091 0.00020 0.00000 0.00402 0.00400 3.10491 D19 0.01710 -0.00011 0.00000 -0.00356 -0.00356 0.01354 D20 -3.13460 0.00000 0.00000 -0.00066 -0.00066 -3.13526 D21 -3.12290 -0.00009 0.00000 -0.00299 -0.00299 -3.12589 D22 0.00858 0.00003 0.00000 -0.00008 -0.00009 0.00849 D23 0.01131 -0.00003 0.00000 -0.00050 -0.00050 0.01080 D24 -3.13086 0.00000 0.00000 0.00226 0.00225 -3.12861 D25 -3.13189 -0.00006 0.00000 -0.00108 -0.00108 -3.13297 D26 0.00913 -0.00002 0.00000 0.00168 0.00167 0.01081 D27 -0.01718 0.00007 0.00000 0.00076 0.00076 -0.01642 D28 3.13411 -0.00004 0.00000 -0.00202 -0.00202 3.13209 Item Value Threshold Converged? Maximum Force 0.001488 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.067800 0.001800 NO RMS Displacement 0.013755 0.001200 NO Predicted change in Energy=-1.123173D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.033321 -0.093946 -0.002470 2 6 0 0.014449 0.170835 1.344918 3 6 0 1.336137 0.093954 2.054435 4 6 0 2.577516 0.176909 1.410131 5 6 0 2.547772 -0.092302 4.120610 6 6 0 3.726570 -0.024094 3.373264 7 7 0 3.754499 0.117609 2.042380 8 6 0 1.332671 -0.025389 3.448624 9 1 0 0.380924 -0.060608 3.969251 10 1 0 -0.872020 -0.155097 -0.449414 11 1 0 0.779719 -0.636381 -0.412283 12 8 0 -1.014634 0.472902 1.935318 13 1 0 2.633396 0.328132 0.332871 14 1 0 4.695671 -0.079365 3.866421 15 1 0 2.588183 -0.193158 5.201034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.373288 0.000000 3 C 2.442027 1.502060 0.000000 4 C 2.922624 2.563904 1.401082 0.000000 5 C 4.829312 3.767152 2.402464 2.723979 0.000000 6 C 5.004053 4.234623 2.732657 2.283555 1.397406 7 N 4.251274 3.804900 2.418507 1.337365 2.412321 8 C 3.688233 2.490340 1.399292 2.397085 1.390149 9 H 3.987043 2.659886 2.145424 3.380906 2.172359 10 H 1.011504 2.027729 3.347722 3.932865 5.708243 11 H 1.009600 2.079662 2.632051 2.686021 4.895831 12 O 2.274764 1.224267 2.384097 3.642386 4.217310 13 H 2.655371 2.812093 2.168295 1.089256 3.811964 14 H 6.058550 5.323008 3.820968 3.253555 2.162926 15 H 5.797725 4.650401 3.398697 3.808939 1.085873 6 7 8 9 10 6 C 0.000000 7 N 1.338697 0.000000 8 C 2.395085 2.804143 0.000000 9 H 3.398512 3.889164 1.085410 0.000000 10 H 5.981393 5.261947 4.480199 4.593843 0.000000 11 H 4.836238 3.929783 3.947870 4.437161 1.720830 12 O 4.979329 4.783548 2.836941 2.523708 2.470155 13 H 3.250090 2.055143 3.394817 4.295115 3.624006 14 H 1.088767 2.061971 3.389282 4.316013 7.044951 15 H 2.159919 3.381414 2.162267 2.531176 6.625860 11 12 13 14 15 11 H 0.000000 12 O 3.156176 0.000000 13 H 2.218482 3.987094 0.000000 14 H 5.826856 6.053242 4.111570 0.000000 15 H 5.914078 4.908038 4.896203 2.497128 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8782770 1.2273367 0.9454314 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.2162453402 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.67D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.000428 0.006098 -0.001800 Rot= 0.999999 0.000963 0.000148 0.001280 Ang= 0.18 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986806268 A.U. after 12 cycles NFock= 12 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000027541 0.000308026 -0.000125078 2 6 0.000004948 -0.000725172 0.000101305 3 6 -0.000004271 0.000711194 -0.000004628 4 6 -0.000063229 -0.000210472 -0.000046246 5 6 0.000010379 0.000009043 -0.000003143 6 6 0.000011855 -0.000029252 0.000002635 7 7 -0.000000496 -0.000050215 0.000023496 8 6 0.000019700 -0.000023793 0.000046357 9 1 0.000001238 -0.000003058 -0.000017143 10 1 -0.000000834 0.000014692 0.000026769 11 1 -0.000001581 0.000024600 0.000022995 12 8 -0.000009061 0.000009258 -0.000041225 13 1 -0.000007971 -0.000059197 -0.000000961 14 1 -0.000001654 0.000013289 0.000015218 15 1 0.000013436 0.000011056 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000725172 RMS 0.000164629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000383721 RMS 0.000073833 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 5 out of 73 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= -1.12D-04 DEPred=-1.12D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 8.39D-02 DXNew= 5.2085D-01 2.5163D-01 Trust test= 1.00D+00 RLast= 8.39D-02 DXMaxT set to 3.10D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00569 0.01389 0.01570 0.01806 0.02156 Eigenvalues --- 0.02192 0.02375 0.02465 0.02516 0.03461 Eigenvalues --- 0.03932 0.11019 0.12803 0.15745 0.15830 Eigenvalues --- 0.16002 0.16078 0.21987 0.23231 0.23311 Eigenvalues --- 0.23817 0.24422 0.28562 0.32842 0.34963 Eigenvalues --- 0.35292 0.35383 0.35480 0.42158 0.43652 Eigenvalues --- 0.44589 0.45175 0.46257 0.48005 0.49486 Eigenvalues --- 0.55999 0.56566 0.910041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.52624806D-07 EMin= 5.68873374D-03 Quartic linear search produced a step of 0.00658. Iteration 1 RMS(Cart)= 0.00028910 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59514 0.00001 0.00000 -0.00003 -0.00003 2.59511 R2 1.91147 -0.00001 0.00000 -0.00004 -0.00004 1.91142 R3 1.90787 -0.00003 0.00000 -0.00008 -0.00008 1.90778 R4 2.83848 -0.00003 0.00000 -0.00007 -0.00007 2.83841 R5 2.31353 -0.00001 0.00000 0.00000 -0.00001 2.31352 R6 2.64766 -0.00005 0.00000 -0.00012 -0.00012 2.64754 R7 2.64428 0.00004 0.00000 0.00009 0.00008 2.64436 R8 2.52725 0.00003 0.00000 0.00005 0.00005 2.52730 R9 2.05840 -0.00001 0.00000 -0.00003 -0.00003 2.05837 R10 2.64072 -0.00002 0.00000 -0.00005 -0.00004 2.64067 R11 2.62700 0.00002 0.00000 0.00003 0.00003 2.62703 R12 2.05200 0.00000 0.00000 0.00000 0.00000 2.05200 R13 2.52977 0.00000 0.00000 0.00000 0.00000 2.52978 R14 2.05747 0.00000 0.00000 0.00002 0.00002 2.05749 R15 2.05113 -0.00001 0.00000 -0.00003 -0.00003 2.05110 A1 2.01848 -0.00003 0.00003 -0.00021 -0.00019 2.01830 A2 2.10832 -0.00001 -0.00001 0.00005 0.00004 2.10836 A3 2.03741 0.00003 0.00002 0.00040 0.00042 2.03783 A4 2.02806 0.00004 -0.00003 0.00025 0.00022 2.02828 A5 2.13208 -0.00007 0.00002 -0.00030 -0.00028 2.13181 A6 2.12288 0.00002 0.00001 0.00005 0.00006 2.12294 A7 2.16442 -0.00004 -0.00003 -0.00010 -0.00013 2.16429 A8 2.06329 0.00005 0.00002 0.00016 0.00018 2.06348 A9 2.05492 -0.00001 0.00001 -0.00006 -0.00005 2.05487 A10 2.16486 -0.00001 -0.00001 -0.00001 -0.00001 2.16485 A11 2.10420 0.00000 -0.00002 0.00002 0.00000 2.10420 A12 2.01369 0.00001 0.00002 0.00005 0.00007 2.01376 A13 2.06743 0.00000 0.00000 0.00000 0.00000 2.06743 A14 2.10049 -0.00001 0.00000 -0.00008 -0.00008 2.10041 A15 2.11527 0.00001 0.00000 0.00008 0.00008 2.11535 A16 2.15850 -0.00001 0.00000 -0.00007 -0.00006 2.15844 A17 2.10148 -0.00001 0.00000 -0.00004 -0.00005 2.10144 A18 2.02318 0.00002 0.00000 0.00011 0.00011 2.02329 A19 2.04466 0.00002 0.00000 0.00008 0.00008 2.04474 A20 2.07552 0.00001 -0.00001 0.00005 0.00004 2.07556 A21 2.07470 -0.00002 0.00001 -0.00012 -0.00011 2.07459 A22 2.13296 0.00001 -0.00001 0.00008 0.00007 2.13303 D1 3.01216 0.00011 0.00017 0.00043 0.00060 3.01276 D2 -0.14835 -0.00011 -0.00009 0.00049 0.00040 -0.14795 D3 0.39178 0.00010 0.00009 -0.00017 -0.00008 0.39170 D4 -2.76873 -0.00012 -0.00017 -0.00010 -0.00027 -2.76900 D5 0.34907 -0.00038 0.00000 0.00000 0.00000 0.34907 D6 -2.82936 -0.00024 0.00009 0.00031 0.00040 -2.82896 D7 -2.77372 -0.00016 0.00026 -0.00006 0.00020 -2.77352 D8 0.33104 -0.00002 0.00035 0.00025 0.00060 0.33164 D9 3.13334 0.00011 0.00003 0.00120 0.00123 3.13456 D10 0.02477 0.00004 0.00004 -0.00095 -0.00091 0.02386 D11 0.02841 -0.00004 -0.00007 0.00089 0.00082 0.02924 D12 -3.08015 -0.00010 -0.00005 -0.00126 -0.00132 -3.08147 D13 -3.13713 -0.00008 -0.00004 -0.00036 -0.00040 -3.13753 D14 0.00236 -0.00009 -0.00006 -0.00031 -0.00037 0.00199 D15 -0.03003 0.00005 0.00004 -0.00007 -0.00003 -0.03006 D16 3.10945 0.00005 0.00003 -0.00002 0.00001 3.10946 D17 -0.00521 0.00000 0.00004 -0.00109 -0.00105 -0.00626 D18 3.10491 0.00005 0.00003 0.00096 0.00098 3.10589 D19 0.01354 0.00000 -0.00002 0.00025 0.00023 0.01377 D20 -3.13526 0.00000 0.00000 0.00031 0.00031 -3.13495 D21 -3.12589 -0.00002 -0.00002 0.00003 0.00001 -3.12588 D22 0.00849 -0.00001 0.00000 0.00010 0.00010 0.00859 D23 0.01080 -0.00004 0.00000 -0.00045 -0.00046 0.01035 D24 -3.12861 -0.00003 0.00001 -0.00051 -0.00049 -3.12910 D25 -3.13297 -0.00002 -0.00001 -0.00023 -0.00024 -3.13321 D26 0.01081 -0.00002 0.00001 -0.00028 -0.00027 0.01053 D27 -0.01642 0.00002 0.00001 0.00051 0.00051 -0.01590 D28 3.13209 0.00002 -0.00001 0.00044 0.00043 3.13252 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001411 0.001800 YES RMS Displacement 0.000289 0.001200 YES Predicted change in Energy=-1.820042D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3733 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0115 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0096 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5021 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2243 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4011 -DE/DX = -0.0001 ! ! R7 R(3,8) 1.3993 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3374 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0893 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3974 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3901 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3387 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0854 -DE/DX = 0.0 ! ! A1 A(2,1,10) 115.6507 -DE/DX = 0.0 ! ! A2 A(2,1,11) 120.798 -DE/DX = 0.0 ! ! A3 A(10,1,11) 116.7351 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.1992 -DE/DX = 0.0 ! ! A5 A(1,2,12) 122.1594 -DE/DX = -0.0001 ! ! A6 A(3,2,12) 121.6323 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.012 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.2179 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.738 -DE/DX = 0.0 ! ! A10 A(3,4,7) 124.0372 -DE/DX = 0.0 ! ! A11 A(3,4,13) 120.562 -DE/DX = 0.0 ! ! A12 A(7,4,13) 115.3761 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.455 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.349 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.1959 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.6731 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.4061 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.9196 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.1506 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.9188 -DE/DX = 0.0 ! ! A21 A(3,8,9) 118.8717 -DE/DX = 0.0 ! ! A22 A(5,8,9) 122.2095 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 172.5842 -DE/DX = 0.0001 ! ! D2 D(10,1,2,12) -8.4997 -DE/DX = -0.0001 ! ! D3 D(11,1,2,3) 22.4474 -DE/DX = 0.0001 ! ! D4 D(11,1,2,12) -158.6364 -DE/DX = -0.0001 ! ! D5 D(1,2,3,4) 20.0001 -DE/DX = -0.0004 ! ! D6 D(1,2,3,8) -162.1103 -DE/DX = -0.0002 ! ! D7 D(12,2,3,4) -158.9222 -DE/DX = -0.0002 ! ! D8 D(12,2,3,8) 18.9674 -DE/DX = 0.0 ! ! D9 D(2,3,4,7) 179.527 -DE/DX = 0.0001 ! ! D10 D(2,3,4,13) 1.4192 -DE/DX = 0.0 ! ! D11 D(8,3,4,7) 1.6281 -DE/DX = 0.0 ! ! D12 D(8,3,4,13) -176.4797 -DE/DX = -0.0001 ! ! D13 D(2,3,8,5) -179.7442 -DE/DX = -0.0001 ! ! D14 D(2,3,8,9) 0.135 -DE/DX = -0.0001 ! ! D15 D(4,3,8,5) -1.7206 -DE/DX = 0.0001 ! ! D16 D(4,3,8,9) 178.1586 -DE/DX = 0.0 ! ! D17 D(3,4,7,6) -0.2985 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 177.8981 -DE/DX = 0.0001 ! ! D19 D(8,5,6,7) 0.7758 -DE/DX = 0.0 ! ! D20 D(8,5,6,14) -179.637 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) -179.1004 -DE/DX = 0.0 ! ! D22 D(15,5,6,14) 0.4867 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) 0.6189 -DE/DX = 0.0 ! ! D24 D(6,5,8,9) -179.2561 -DE/DX = 0.0 ! ! D25 D(15,5,8,3) -179.506 -DE/DX = 0.0 ! ! D26 D(15,5,8,9) 0.6191 -DE/DX = 0.0 ! ! D27 D(5,6,7,4) -0.9406 -DE/DX = 0.0 ! ! D28 D(14,6,7,4) 179.4554 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01283013 RMS(Int)= 0.00798588 Iteration 2 RMS(Cart)= 0.00019302 RMS(Int)= 0.00798515 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00798515 Iteration 1 RMS(Cart)= 0.00699850 RMS(Int)= 0.00434584 Iteration 2 RMS(Cart)= 0.00381426 RMS(Int)= 0.00485490 Iteration 3 RMS(Cart)= 0.00207734 RMS(Int)= 0.00548230 Iteration 4 RMS(Cart)= 0.00113090 RMS(Int)= 0.00589498 Iteration 5 RMS(Cart)= 0.00061552 RMS(Int)= 0.00613602 Iteration 6 RMS(Cart)= 0.00033496 RMS(Int)= 0.00627144 Iteration 7 RMS(Cart)= 0.00018227 RMS(Int)= 0.00634630 Iteration 8 RMS(Cart)= 0.00009918 RMS(Int)= 0.00638736 Iteration 9 RMS(Cart)= 0.00005397 RMS(Int)= 0.00640980 Iteration 10 RMS(Cart)= 0.00002937 RMS(Int)= 0.00642204 Iteration 11 RMS(Cart)= 0.00001598 RMS(Int)= 0.00642871 Iteration 12 RMS(Cart)= 0.00000869 RMS(Int)= 0.00643234 Iteration 13 RMS(Cart)= 0.00000473 RMS(Int)= 0.00643431 Iteration 14 RMS(Cart)= 0.00000257 RMS(Int)= 0.00643539 Iteration 15 RMS(Cart)= 0.00000140 RMS(Int)= 0.00643597 Iteration 16 RMS(Cart)= 0.00000076 RMS(Int)= 0.00643629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.026418 -0.119617 0.000930 2 6 0 0.022048 0.201588 1.336217 3 6 0 1.340929 0.098181 2.047551 4 6 0 2.584831 0.202049 1.411046 5 6 0 2.545525 -0.105560 4.116867 6 6 0 3.727044 -0.026500 3.375193 7 7 0 3.759543 0.135735 2.046873 8 6 0 1.332973 -0.032190 3.440923 9 1 0 0.379364 -0.072532 3.957734 10 1 0 -0.883092 -0.181360 -0.437341 11 1 0 0.759463 -0.692968 -0.390540 12 8 0 -1.001748 0.524265 1.924929 13 1 0 2.644648 0.373581 0.337042 14 1 0 4.694324 -0.086230 3.871415 15 1 0 2.581908 -0.218442 5.196250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.373384 0.000000 3 C 2.442136 1.502043 0.000000 4 C 2.938941 2.563875 1.401149 0.000000 5 C 4.825664 3.767531 2.403047 2.723534 0.000000 6 C 5.008887 4.235143 2.733446 2.283584 1.397254 7 N 4.264659 3.805028 2.418906 1.337394 2.411833 8 C 3.680799 2.490575 1.399481 2.396334 1.390168 9 H 3.972792 2.659918 2.145355 3.380103 2.172250 10 H 1.011485 2.027668 3.346505 3.948421 5.701050 11 H 1.009620 2.079831 2.628365 2.716383 4.883829 12 O 2.274529 1.224280 2.384265 3.637506 4.217158 13 H 2.685394 2.811754 2.168264 1.089260 3.811363 14 H 6.063919 5.323554 3.821747 3.253687 2.162858 15 H 5.790651 4.650716 3.399204 3.808489 1.085879 6 7 8 9 10 6 C 0.000000 7 N 1.338585 0.000000 8 C 2.394980 2.803537 0.000000 9 H 3.398299 3.888493 1.085399 0.000000 10 H 5.984376 5.275029 4.469243 4.574092 0.000000 11 H 4.840605 3.953254 3.930095 4.408729 1.721022 12 O 4.976754 4.778674 2.838803 2.529018 2.468260 13 H 3.249925 2.055015 3.393998 4.294175 3.654117 14 H 1.088777 2.062046 3.389237 4.315845 7.048546 15 H 2.159728 3.380952 2.162337 2.531090 6.613996 11 12 13 14 15 11 H 0.000000 12 O 3.153556 0.000000 13 H 2.284912 3.979987 0.000000 14 H 5.832283 6.050351 4.111495 0.000000 15 H 5.895651 4.908742 4.895542 2.496992 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8804377 1.2235918 0.9471309 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1463880252 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 off. 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-13362/138611/Gau-16077.chk" B after Tr= 0.008441 0.021973 -0.007011 Rot= 0.999997 0.000640 0.000498 0.002132 Ang= 0.26 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986560900 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000657497 0.001975964 -0.000488353 2 6 -0.001441599 -0.007364921 0.001358629 3 6 0.000604208 0.004600275 0.000192406 4 6 -0.000187861 -0.001131232 -0.000693456 5 6 -0.000139682 -0.000182289 0.000043148 6 6 0.000079342 0.000096264 -0.000081341 7 7 0.000104307 0.000057899 0.000151579 8 6 -0.000194793 -0.000619660 -0.000022890 9 1 0.000027143 0.000047479 0.000085672 10 1 0.000000486 0.000117810 -0.000006159 11 1 0.000363587 0.000323319 0.000074305 12 8 0.000479953 0.002301535 -0.000451993 13 1 -0.000331405 -0.000214388 -0.000165410 14 1 0.000001772 -0.000031182 0.000004598 15 1 -0.000022955 0.000023127 -0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.007364921 RMS 0.001436212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002201469 RMS 0.000585629 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 6 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00569 0.01390 0.01569 0.01806 0.02156 Eigenvalues --- 0.02192 0.02375 0.02465 0.02516 0.03461 Eigenvalues --- 0.03936 0.11019 0.12804 0.15745 0.15830 Eigenvalues --- 0.16002 0.16078 0.21986 0.23213 0.23304 Eigenvalues --- 0.23802 0.24451 0.28556 0.32820 0.34963 Eigenvalues --- 0.35292 0.35382 0.35474 0.42158 0.43649 Eigenvalues --- 0.44584 0.45174 0.46257 0.48006 0.49486 Eigenvalues --- 0.55999 0.56565 0.910051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.23011825D-04 EMin= 5.68924757D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01280215 RMS(Int)= 0.00019199 Iteration 2 RMS(Cart)= 0.00024998 RMS(Int)= 0.00005238 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005238 Iteration 1 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59532 -0.00016 0.00000 -0.00099 -0.00099 2.59433 R2 1.91143 0.00000 0.00000 -0.00020 -0.00020 1.91123 R3 1.90791 0.00005 0.00000 -0.00021 -0.00021 1.90770 R4 2.83845 -0.00046 0.00000 -0.00058 -0.00058 2.83787 R5 2.31355 -0.00001 0.00000 -0.00032 -0.00032 2.31323 R6 2.64779 -0.00029 0.00000 -0.00038 -0.00038 2.64741 R7 2.64464 -0.00003 0.00000 -0.00042 -0.00042 2.64421 R8 2.52731 0.00013 0.00000 0.00023 0.00023 2.52754 R9 2.05840 0.00011 0.00000 -0.00002 -0.00002 2.05839 R10 2.64043 0.00026 0.00000 0.00052 0.00052 2.64095 R11 2.62704 -0.00006 0.00000 0.00007 0.00007 2.62711 R12 2.05201 0.00000 0.00000 -0.00001 -0.00001 2.05200 R13 2.52956 0.00012 0.00000 0.00008 0.00008 2.52963 R14 2.05749 0.00001 0.00000 0.00002 0.00002 2.05751 R15 2.05111 0.00002 0.00000 0.00015 0.00015 2.05126 A1 2.01827 0.00014 0.00000 0.00505 0.00497 2.02324 A2 2.10844 -0.00020 0.00000 0.00096 0.00089 2.10932 A3 2.03777 0.00021 0.00000 0.00442 0.00434 2.04211 A4 2.02812 -0.00113 0.00000 -0.00365 -0.00387 2.02424 A5 2.13155 0.00071 0.00000 0.00309 0.00286 2.13442 A6 2.12315 0.00049 0.00000 0.00156 0.00133 2.12448 A7 2.16431 -0.00110 0.00000 -0.00454 -0.00456 2.15975 A8 2.06341 0.00061 0.00000 0.00314 0.00312 2.06653 A9 2.05358 0.00053 0.00000 0.00214 0.00212 2.05569 A10 2.16535 -0.00022 0.00000 -0.00095 -0.00095 2.16439 A11 2.10405 -0.00024 0.00000 -0.00206 -0.00206 2.10199 A12 2.01345 0.00046 0.00000 0.00301 0.00301 2.01646 A13 2.06744 -0.00001 0.00000 0.00009 0.00009 2.06753 A14 2.10039 0.00003 0.00000 -0.00005 -0.00005 2.10034 A15 2.11535 -0.00002 0.00000 -0.00005 -0.00005 2.11530 A16 2.15811 0.00011 0.00000 0.00056 0.00055 2.15866 A17 2.10159 -0.00006 0.00000 -0.00043 -0.00043 2.10115 A18 2.02344 -0.00005 0.00000 -0.00010 -0.00010 2.02334 A19 2.04481 -0.00009 0.00000 -0.00021 -0.00022 2.04459 A20 2.07609 -0.00029 0.00000 -0.00126 -0.00126 2.07484 A21 2.07433 0.00023 0.00000 0.00195 0.00195 2.07628 A22 2.13276 0.00006 0.00000 -0.00069 -0.00069 2.13207 D1 2.98882 0.00140 0.00000 0.02705 0.02708 3.01590 D2 -0.12403 -0.00129 0.00000 -0.01196 -0.01195 -0.13598 D3 0.36781 0.00103 0.00000 0.00460 0.00460 0.37240 D4 -2.74504 -0.00167 0.00000 -0.03440 -0.03443 -2.77947 D5 0.43633 -0.00220 0.00000 0.00000 0.00001 0.43633 D6 -2.77289 -0.00144 0.00000 0.01345 0.01345 -2.75944 D7 -2.73386 0.00048 0.00000 0.03883 0.03882 -2.69504 D8 0.34011 0.00125 0.00000 0.05228 0.05226 0.39238 D9 3.11828 0.00040 0.00000 0.00315 0.00313 3.12140 D10 0.00612 0.00030 0.00000 0.00336 0.00334 0.00946 D11 0.04395 -0.00037 0.00000 -0.01027 -0.01028 0.03368 D12 -3.06820 -0.00046 0.00000 -0.01007 -0.01006 -3.07827 D13 -3.12215 -0.00035 0.00000 -0.00526 -0.00529 -3.12745 D14 0.01933 -0.00040 0.00000 -0.00792 -0.00795 0.01139 D15 -0.04385 0.00030 0.00000 0.00706 0.00707 -0.03677 D16 3.09764 0.00024 0.00000 0.00441 0.00442 3.10206 D17 -0.01233 0.00018 0.00000 0.00609 0.00609 -0.00625 D18 3.10120 0.00026 0.00000 0.00582 0.00581 3.10701 D19 0.01735 -0.00014 0.00000 -0.00390 -0.00390 0.01345 D20 -3.13543 0.00000 0.00000 -0.00097 -0.00096 -3.13639 D21 -3.12086 -0.00012 0.00000 -0.00316 -0.00316 -3.12403 D22 0.00955 0.00002 0.00000 -0.00023 -0.00023 0.00932 D23 0.01578 -0.00007 0.00000 -0.00060 -0.00060 0.01518 D24 -3.12571 -0.00002 0.00000 0.00215 0.00214 -3.12357 D25 -3.12923 -0.00010 0.00000 -0.00134 -0.00134 -3.13057 D26 0.01247 -0.00004 0.00000 0.00141 0.00140 0.01387 D27 -0.01930 0.00009 0.00000 0.00125 0.00125 -0.01804 D28 3.13302 -0.00004 0.00000 -0.00156 -0.00156 3.13146 Item Value Threshold Converged? Maximum Force 0.001484 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.065089 0.001800 NO RMS Displacement 0.012884 0.001200 NO Predicted change in Energy=-1.123548D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.031443 -0.131977 0.005896 2 6 0 0.019274 0.197268 1.338634 3 6 0 1.337252 0.101326 2.052037 4 6 0 2.578552 0.205982 1.411039 5 6 0 2.546584 -0.110729 4.116529 6 6 0 3.726041 -0.022501 3.372094 7 7 0 3.755092 0.143522 2.044122 8 6 0 1.331869 -0.038138 3.444316 9 1 0 0.380149 -0.083496 3.964350 10 1 0 -0.871907 -0.177021 -0.446679 11 1 0 0.765894 -0.708188 -0.378384 12 8 0 -0.999103 0.558709 1.913711 13 1 0 2.632057 0.375011 0.336313 14 1 0 4.694657 -0.080511 3.865930 15 1 0 2.586322 -0.229257 5.195182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.372859 0.000000 3 C 2.438496 1.501738 0.000000 4 C 2.928550 2.560316 1.400948 0.000000 5 C 4.819097 3.768137 2.401994 2.724152 0.000000 6 C 4.999334 4.233602 2.732068 2.283566 1.397529 7 N 4.253920 3.802228 2.418221 1.337514 2.412469 8 C 3.677316 2.492433 1.399257 2.397505 1.390205 9 H 3.974079 2.665228 2.146426 3.381741 2.171944 10 H 1.011382 2.030182 3.346856 3.937445 5.702047 11 H 1.009510 2.079770 2.624635 2.706191 4.871556 12 O 2.275704 1.224110 2.384720 3.629973 4.227582 13 H 2.670095 2.804082 2.166825 1.089251 3.812254 14 H 6.053766 5.321991 3.820398 3.253686 2.162852 15 H 5.784943 4.652378 3.398355 3.809099 1.085873 6 7 8 9 10 6 C 0.000000 7 N 1.338625 0.000000 8 C 2.395312 2.804559 0.000000 9 H 3.398453 3.889609 1.085479 0.000000 10 H 5.978966 5.264595 4.473898 4.586236 0.000000 11 H 4.826876 3.940718 3.922032 4.404359 1.723135 12 O 4.979123 4.774071 2.851738 2.553405 2.475665 13 H 3.251274 2.057038 3.394240 4.294644 3.632572 14 H 1.088786 2.062027 3.389379 4.315632 7.042339 15 H 2.159944 3.381444 2.162338 2.530493 6.617603 11 12 13 14 15 11 H 0.000000 12 O 3.158155 0.000000 13 H 2.273033 3.963237 0.000000 14 H 5.817505 6.052988 4.113394 0.000000 15 H 5.882854 4.923841 4.896512 2.496820 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8762460 1.2238154 0.9489971 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1984640695 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.68D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.000878 0.004449 -0.001230 Rot= 0.999999 0.001060 0.000114 0.001268 Ang= 0.19 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986674422 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000188023 0.000909214 -0.000225388 2 6 -0.000245206 -0.001858311 0.000255602 3 6 0.000058404 0.001898210 0.000155782 4 6 -0.000054733 -0.000945977 -0.000176343 5 6 -0.000021164 0.000009762 0.000000280 6 6 0.000018564 -0.000025727 -0.000035348 7 7 0.000025779 -0.000014664 0.000047363 8 6 0.000021721 -0.000004380 0.000024935 9 1 0.000003341 -0.000006008 -0.000000113 10 1 -0.000000711 -0.000001677 -0.000012355 11 1 0.000014430 0.000003864 -0.000009990 12 8 -0.000010174 0.000031932 -0.000016462 13 1 -0.000003773 -0.000015941 -0.000012798 14 1 -0.000003503 0.000013591 0.000004224 15 1 0.000009002 0.000006113 0.000000613 ------------------------------------------------------------------- Cartesian Forces: Max 0.001898210 RMS 0.000448731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001032743 RMS 0.000190763 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 6 out of 73 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= -1.14D-04 DEPred=-1.12D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 8.44D-02 DXNew= 5.2085D-01 2.5327D-01 Trust test= 1.01D+00 RLast= 8.44D-02 DXMaxT set to 3.10D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00567 0.01390 0.01571 0.01809 0.02157 Eigenvalues --- 0.02192 0.02375 0.02467 0.02517 0.03462 Eigenvalues --- 0.03899 0.11020 0.12803 0.15744 0.15829 Eigenvalues --- 0.16002 0.16079 0.21986 0.23206 0.23305 Eigenvalues --- 0.23805 0.24430 0.28517 0.32794 0.34963 Eigenvalues --- 0.35292 0.35380 0.35456 0.42146 0.43658 Eigenvalues --- 0.44588 0.45174 0.46256 0.47995 0.49481 Eigenvalues --- 0.56003 0.56556 0.910031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.02483278D-07 EMin= 5.67096796D-03 Quartic linear search produced a step of 0.01784. Iteration 1 RMS(Cart)= 0.00041943 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000098 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59433 0.00002 -0.00002 0.00000 -0.00001 2.59431 R2 1.91123 0.00001 0.00000 0.00000 0.00000 1.91123 R3 1.90770 0.00001 0.00000 0.00000 -0.00001 1.90769 R4 2.83787 -0.00001 -0.00001 0.00004 0.00003 2.83790 R5 2.31323 0.00001 -0.00001 0.00001 0.00000 2.31324 R6 2.64741 -0.00002 -0.00001 -0.00002 -0.00003 2.64738 R7 2.64421 0.00002 -0.00001 0.00004 0.00004 2.64425 R8 2.52754 0.00004 0.00000 0.00006 0.00006 2.52760 R9 2.05839 0.00001 0.00000 0.00001 0.00001 2.05840 R10 2.64095 0.00001 0.00001 0.00001 0.00002 2.64097 R11 2.62711 0.00000 0.00000 0.00000 0.00000 2.62710 R12 2.05200 0.00000 0.00000 0.00000 0.00000 2.05200 R13 2.52963 -0.00002 0.00000 -0.00006 -0.00006 2.52958 R14 2.05751 0.00000 0.00000 -0.00001 -0.00001 2.05750 R15 2.05126 0.00000 0.00000 -0.00001 0.00000 2.05125 A1 2.02324 0.00001 0.00009 0.00023 0.00031 2.02356 A2 2.10932 0.00000 0.00002 0.00023 0.00025 2.10957 A3 2.04211 -0.00001 0.00008 0.00005 0.00012 2.04224 A4 2.02424 -0.00004 -0.00007 -0.00005 -0.00012 2.02412 A5 2.13442 0.00000 0.00005 -0.00005 -0.00001 2.13441 A6 2.12448 0.00004 0.00002 0.00010 0.00012 2.12460 A7 2.15975 -0.00008 -0.00008 -0.00023 -0.00031 2.15944 A8 2.06653 0.00008 0.00006 0.00025 0.00031 2.06684 A9 2.05569 0.00002 0.00004 -0.00003 0.00001 2.05570 A10 2.16439 -0.00001 -0.00002 0.00000 -0.00001 2.16438 A11 2.10199 0.00000 -0.00004 0.00004 0.00000 2.10199 A12 2.01646 0.00001 0.00005 -0.00003 0.00002 2.01648 A13 2.06753 0.00000 0.00000 0.00002 0.00002 2.06755 A14 2.10034 -0.00001 0.00000 -0.00007 -0.00007 2.10028 A15 2.11530 0.00001 0.00000 0.00005 0.00005 2.11535 A16 2.15866 0.00000 0.00001 -0.00002 -0.00001 2.15866 A17 2.10115 -0.00001 -0.00001 -0.00002 -0.00003 2.10113 A18 2.02334 0.00000 0.00000 0.00003 0.00003 2.02337 A19 2.04459 0.00000 0.00000 0.00001 0.00001 2.04460 A20 2.07484 -0.00001 -0.00002 0.00000 -0.00002 2.07481 A21 2.07628 0.00001 0.00003 0.00001 0.00004 2.07632 A22 2.13207 0.00000 -0.00001 0.00000 -0.00002 2.13205 D1 3.01590 0.00030 0.00048 0.00034 0.00083 3.01672 D2 -0.13598 -0.00029 -0.00021 0.00050 0.00029 -0.13569 D3 0.37240 0.00028 0.00008 -0.00075 -0.00067 0.37173 D4 -2.77947 -0.00031 -0.00061 -0.00059 -0.00120 -2.78068 D5 0.43633 -0.00103 0.00000 0.00000 0.00000 0.43633 D6 -2.75944 -0.00066 0.00024 -0.00004 0.00020 -2.75923 D7 -2.69504 -0.00045 0.00069 -0.00016 0.00053 -2.69451 D8 0.39238 -0.00008 0.00093 -0.00019 0.00074 0.39311 D9 3.12140 0.00021 0.00006 0.00049 0.00055 3.12195 D10 0.00946 0.00020 0.00006 -0.00007 -0.00001 0.00945 D11 0.03368 -0.00016 -0.00018 0.00052 0.00034 0.03402 D12 -3.07827 -0.00017 -0.00018 -0.00004 -0.00022 -3.07849 D13 -3.12745 -0.00019 -0.00009 -0.00017 -0.00027 -3.12772 D14 0.01139 -0.00021 -0.00014 -0.00001 -0.00016 0.01123 D15 -0.03677 0.00016 0.00013 -0.00021 -0.00009 -0.03686 D16 3.10206 0.00014 0.00008 -0.00005 0.00002 3.10209 D17 -0.00625 0.00006 0.00011 -0.00037 -0.00026 -0.00651 D18 3.10701 0.00007 0.00010 0.00017 0.00027 3.10729 D19 0.01345 -0.00003 -0.00007 0.00036 0.00029 0.01374 D20 -3.13639 0.00000 -0.00002 0.00000 -0.00002 -3.13641 D21 -3.12403 -0.00005 -0.00006 0.00021 0.00016 -3.12387 D22 0.00932 -0.00002 0.00000 -0.00015 -0.00016 0.00916 D23 0.01518 -0.00007 -0.00001 -0.00019 -0.00020 0.01497 D24 -3.12357 -0.00005 0.00004 -0.00036 -0.00032 -3.12389 D25 -3.13057 -0.00005 -0.00002 -0.00004 -0.00006 -3.13063 D26 0.01387 -0.00003 0.00002 -0.00021 -0.00018 0.01369 D27 -0.01804 0.00004 0.00002 -0.00008 -0.00006 -0.01811 D28 3.13146 0.00000 -0.00003 0.00026 0.00024 3.13170 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001161 0.001800 YES RMS Displacement 0.000420 0.001200 YES Predicted change in Energy=-8.883898D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3729 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0114 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0095 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5017 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2241 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4009 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3993 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3375 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0893 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3975 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3902 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3386 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0855 -DE/DX = 0.0 ! ! A1 A(2,1,10) 115.9234 -DE/DX = 0.0 ! ! A2 A(2,1,11) 120.8553 -DE/DX = 0.0 ! ! A3 A(10,1,11) 117.0045 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.9807 -DE/DX = 0.0 ! ! A5 A(1,2,12) 122.293 -DE/DX = 0.0 ! ! A6 A(3,2,12) 121.7236 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.7446 -DE/DX = -0.0001 ! ! A8 A(2,3,8) 118.4033 -DE/DX = 0.0001 ! ! A9 A(4,3,8) 117.7826 -DE/DX = 0.0 ! ! A10 A(3,4,7) 124.0106 -DE/DX = 0.0 ! ! A11 A(3,4,13) 120.435 -DE/DX = 0.0 ! ! A12 A(7,4,13) 115.5344 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.4608 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.3409 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.1979 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.6822 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.3872 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.929 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.1462 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.8793 -DE/DX = 0.0 ! ! A21 A(3,8,9) 118.9621 -DE/DX = 0.0 ! ! A22 A(5,8,9) 122.1584 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 172.7981 -DE/DX = 0.0003 ! ! D2 D(10,1,2,12) -7.7911 -DE/DX = -0.0003 ! ! D3 D(11,1,2,3) 21.3371 -DE/DX = 0.0003 ! ! D4 D(11,1,2,12) -159.2522 -DE/DX = -0.0003 ! ! D5 D(1,2,3,4) 25.0001 -DE/DX = -0.001 ! ! D6 D(1,2,3,8) -158.1041 -DE/DX = -0.0007 ! ! D7 D(12,2,3,4) -154.4143 -DE/DX = -0.0004 ! ! D8 D(12,2,3,8) 22.4815 -DE/DX = -0.0001 ! ! D9 D(2,3,4,7) 178.8433 -DE/DX = 0.0002 ! ! D10 D(2,3,4,13) 0.5421 -DE/DX = 0.0002 ! ! D11 D(8,3,4,7) 1.9296 -DE/DX = -0.0002 ! ! D12 D(8,3,4,13) -176.3716 -DE/DX = -0.0002 ! ! D13 D(2,3,8,5) -179.1895 -DE/DX = -0.0002 ! ! D14 D(2,3,8,9) 0.6524 -DE/DX = -0.0002 ! ! D15 D(4,3,8,5) -2.1069 -DE/DX = 0.0002 ! ! D16 D(4,3,8,9) 177.735 -DE/DX = 0.0001 ! ! D17 D(3,4,7,6) -0.358 -DE/DX = 0.0001 ! ! D18 D(13,4,7,6) 178.0188 -DE/DX = 0.0001 ! ! D19 D(8,5,6,7) 0.7706 -DE/DX = 0.0 ! ! D20 D(8,5,6,14) -179.7019 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) -178.9935 -DE/DX = -0.0001 ! ! D22 D(15,5,6,14) 0.5339 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) 0.8695 -DE/DX = -0.0001 ! ! D24 D(6,5,8,9) -178.9671 -DE/DX = 0.0 ! ! D25 D(15,5,8,3) -179.3684 -DE/DX = 0.0 ! ! D26 D(15,5,8,9) 0.7949 -DE/DX = 0.0 ! ! D27 D(5,6,7,4) -1.0339 -DE/DX = 0.0 ! ! D28 D(14,6,7,4) 179.4193 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01296364 RMS(Int)= 0.00798698 Iteration 2 RMS(Cart)= 0.00019143 RMS(Int)= 0.00798624 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00798624 Iteration 1 RMS(Cart)= 0.00707561 RMS(Int)= 0.00434742 Iteration 2 RMS(Cart)= 0.00385783 RMS(Int)= 0.00485660 Iteration 3 RMS(Cart)= 0.00210166 RMS(Int)= 0.00548436 Iteration 4 RMS(Cart)= 0.00114439 RMS(Int)= 0.00589735 Iteration 5 RMS(Cart)= 0.00062297 RMS(Int)= 0.00613862 Iteration 6 RMS(Cart)= 0.00033907 RMS(Int)= 0.00627419 Iteration 7 RMS(Cart)= 0.00018454 RMS(Int)= 0.00634914 Iteration 8 RMS(Cart)= 0.00010043 RMS(Int)= 0.00639026 Iteration 9 RMS(Cart)= 0.00005465 RMS(Int)= 0.00641273 Iteration 10 RMS(Cart)= 0.00002974 RMS(Int)= 0.00642499 Iteration 11 RMS(Cart)= 0.00001619 RMS(Int)= 0.00643167 Iteration 12 RMS(Cart)= 0.00000881 RMS(Int)= 0.00643531 Iteration 13 RMS(Cart)= 0.00000479 RMS(Int)= 0.00643729 Iteration 14 RMS(Cart)= 0.00000261 RMS(Int)= 0.00643837 Iteration 15 RMS(Cart)= 0.00000142 RMS(Int)= 0.00643895 Iteration 16 RMS(Cart)= 0.00000077 RMS(Int)= 0.00643927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.022828 -0.157604 0.010792 2 6 0 0.027898 0.227106 1.328747 3 6 0 1.342654 0.104874 2.044149 4 6 0 2.586835 0.230509 1.412207 5 6 0 2.544121 -0.123915 4.112249 6 6 0 3.726625 -0.024520 3.374401 7 7 0 3.760817 0.162028 2.049478 8 6 0 1.332301 -0.045258 3.435510 9 1 0 0.378558 -0.095865 3.951336 10 1 0 -0.884709 -0.203228 -0.433274 11 1 0 0.743134 -0.763122 -0.354910 12 8 0 -0.984133 0.609176 1.901724 13 1 0 2.644773 0.420514 0.341194 14 1 0 4.693182 -0.086363 3.871790 15 1 0 2.579293 -0.254332 5.189695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.372965 0.000000 3 C 2.438314 1.501773 0.000000 4 C 2.947664 2.560300 1.401114 0.000000 5 C 4.814561 3.768617 2.402687 2.723540 0.000000 6 C 5.004966 4.234217 2.733062 2.283499 1.397360 7 N 4.269774 3.802417 2.418844 1.337549 2.411874 8 C 3.668246 2.492809 1.399475 2.396593 1.390205 9 H 3.957049 2.665566 2.146425 3.380856 2.171714 10 H 1.011385 2.030457 3.345698 3.955445 5.694290 11 H 1.009569 2.080100 2.620749 2.740299 4.858770 12 O 2.275423 1.224127 2.385067 3.624201 4.227578 13 H 2.705176 2.803694 2.166840 1.089278 3.811481 14 H 6.060081 5.322612 3.821371 3.253714 2.162798 15 H 5.776322 4.652775 3.398935 3.808483 1.085880 6 7 8 9 10 6 C 0.000000 7 N 1.338428 0.000000 8 C 2.395194 2.803880 0.000000 9 H 3.398161 3.888863 1.085479 0.000000 10 H 5.982869 5.279998 4.461790 4.564227 0.000000 11 H 4.832650 3.967795 3.902528 4.372860 1.723222 12 O 4.976102 4.768263 2.854233 2.560257 2.474288 13 H 3.250970 2.056843 3.393275 4.293659 3.666892 14 H 1.088785 2.061994 3.389329 4.315368 7.046992 15 H 2.159739 3.380875 2.162375 2.530194 6.604521 11 12 13 14 15 11 H 0.000000 12 O 3.155796 0.000000 13 H 2.345589 3.954720 0.000000 14 H 5.824591 6.049532 4.113151 0.000000 15 H 5.862848 4.924876 4.895678 2.496721 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8786931 1.2194126 0.9510137 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1161749324 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.70D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.009411 0.021169 -0.007663 Rot= 0.999997 0.000666 0.000549 0.002097 Ang= 0.26 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986301679 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000878722 0.002470374 -0.000728210 2 6 -0.001971577 -0.008356716 0.001697810 3 6 0.000857963 0.005749493 0.000408366 4 6 -0.000235382 -0.001718194 -0.000858287 5 6 -0.000158770 -0.000195161 0.000054560 6 6 0.000097811 0.000116964 -0.000056092 7 7 0.000090419 0.000048644 0.000095447 8 6 -0.000255228 -0.000628658 -0.000062646 9 1 0.000031817 0.000036767 0.000101205 10 1 -0.000000175 0.000116513 -0.000011204 11 1 0.000373633 0.000347879 0.000038515 12 8 0.000613228 0.002278980 -0.000517129 13 1 -0.000297317 -0.000255098 -0.000167337 14 1 0.000004090 -0.000037437 0.000005673 15 1 -0.000029233 0.000025652 -0.000000671 ------------------------------------------------------------------- Cartesian Forces: Max 0.008356716 RMS 0.001690496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002889158 RMS 0.000675903 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 7 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00567 0.01392 0.01571 0.01808 0.02157 Eigenvalues --- 0.02193 0.02375 0.02466 0.02516 0.03462 Eigenvalues --- 0.03905 0.11020 0.12804 0.15744 0.15829 Eigenvalues --- 0.16002 0.16079 0.21984 0.23181 0.23297 Eigenvalues --- 0.23781 0.24450 0.28509 0.32771 0.34963 Eigenvalues --- 0.35292 0.35379 0.35450 0.42145 0.43655 Eigenvalues --- 0.44583 0.45173 0.46256 0.47996 0.49482 Eigenvalues --- 0.56002 0.56556 0.910041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.27282609D-04 EMin= 5.67106047D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01261781 RMS(Int)= 0.00019720 Iteration 2 RMS(Cart)= 0.00025385 RMS(Int)= 0.00005727 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005727 Iteration 1 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59453 -0.00016 0.00000 -0.00140 -0.00140 2.59313 R2 1.91124 0.00000 0.00000 -0.00027 -0.00027 1.91097 R3 1.90781 0.00004 0.00000 -0.00032 -0.00032 1.90749 R4 2.83794 -0.00039 0.00000 -0.00023 -0.00023 2.83771 R5 2.31327 -0.00004 0.00000 -0.00031 -0.00031 2.31295 R6 2.64772 -0.00031 0.00000 -0.00052 -0.00052 2.64720 R7 2.64462 -0.00005 0.00000 -0.00045 -0.00045 2.64417 R8 2.52760 0.00012 0.00000 0.00024 0.00024 2.52784 R9 2.05844 0.00010 0.00000 0.00000 0.00000 2.05844 R10 2.64063 0.00029 0.00000 0.00060 0.00060 2.64123 R11 2.62711 -0.00006 0.00000 0.00006 0.00006 2.62717 R12 2.05202 0.00000 0.00000 -0.00001 -0.00001 2.05200 R13 2.52926 0.00017 0.00000 0.00012 0.00012 2.52938 R14 2.05751 0.00001 0.00000 0.00002 0.00002 2.05753 R15 2.05126 0.00002 0.00000 0.00015 0.00015 2.05141 A1 2.02353 0.00013 0.00000 0.00581 0.00569 2.02922 A2 2.10964 -0.00017 0.00000 0.00208 0.00196 2.11160 A3 2.04218 0.00020 0.00000 0.00514 0.00500 2.04718 A4 2.02385 -0.00104 0.00000 -0.00328 -0.00350 2.02034 A5 2.13379 0.00077 0.00000 0.00327 0.00304 2.13683 A6 2.12494 0.00038 0.00000 0.00130 0.00107 2.12601 A7 2.15947 -0.00108 0.00000 -0.00460 -0.00462 2.15484 A8 2.06674 0.00055 0.00000 0.00318 0.00316 2.06990 A9 2.05398 0.00060 0.00000 0.00236 0.00233 2.05632 A10 2.16509 -0.00025 0.00000 -0.00103 -0.00103 2.16406 A11 2.10173 -0.00020 0.00000 -0.00171 -0.00171 2.10002 A12 2.01607 0.00044 0.00000 0.00276 0.00276 2.01883 A13 2.06757 -0.00002 0.00000 0.00010 0.00010 2.06767 A14 2.10025 0.00004 0.00000 -0.00005 -0.00005 2.10020 A15 2.11535 -0.00002 0.00000 -0.00005 -0.00005 2.11530 A16 2.15824 0.00011 0.00000 0.00056 0.00056 2.15880 A17 2.10132 -0.00006 0.00000 -0.00045 -0.00045 2.10087 A18 2.02356 -0.00005 0.00000 -0.00008 -0.00008 2.02349 A19 2.04469 -0.00010 0.00000 -0.00021 -0.00022 2.04447 A20 2.07555 -0.00032 0.00000 -0.00136 -0.00136 2.07419 A21 2.07596 0.00026 0.00000 0.00212 0.00212 2.07808 A22 2.13168 0.00006 0.00000 -0.00076 -0.00076 2.13091 D1 2.99278 0.00159 0.00000 0.02840 0.02845 3.02123 D2 -0.11177 -0.00147 0.00000 -0.01039 -0.01038 -0.12215 D3 0.34783 0.00119 0.00000 -0.00100 -0.00101 0.34682 D4 -2.75672 -0.00188 0.00000 -0.03979 -0.03984 -2.79655 D5 0.52360 -0.00289 0.00000 0.00000 0.00001 0.52360 D6 -2.70314 -0.00187 0.00000 0.01350 0.01350 -2.68965 D7 -2.65484 0.00017 0.00000 0.03863 0.03862 -2.61622 D8 0.40161 0.00119 0.00000 0.05213 0.05211 0.45372 D9 3.10575 0.00053 0.00000 0.00312 0.00310 3.10885 D10 -0.00823 0.00041 0.00000 0.00196 0.00195 -0.00628 D11 0.04873 -0.00048 0.00000 -0.01033 -0.01034 0.03839 D12 -3.06526 -0.00059 0.00000 -0.01149 -0.01148 -3.07674 D13 -3.11229 -0.00046 0.00000 -0.00503 -0.00506 -3.11735 D14 0.02862 -0.00053 0.00000 -0.00748 -0.00751 0.02111 D15 -0.05065 0.00041 0.00000 0.00730 0.00731 -0.04334 D16 3.09025 0.00034 0.00000 0.00485 0.00487 3.09512 D17 -0.01258 0.00022 0.00000 0.00579 0.00578 -0.00680 D18 3.10264 0.00032 0.00000 0.00683 0.00682 3.10945 D19 0.01732 -0.00018 0.00000 -0.00426 -0.00425 0.01307 D20 -3.13689 0.00001 0.00000 -0.00092 -0.00091 -3.13781 D21 -3.11884 -0.00017 0.00000 -0.00353 -0.00353 -3.12238 D22 0.01013 0.00002 0.00000 -0.00019 -0.00019 0.00993 D23 0.02042 -0.00012 0.00000 -0.00065 -0.00066 0.01976 D24 -3.12046 -0.00005 0.00000 0.00188 0.00187 -3.11860 D25 -3.12665 -0.00013 0.00000 -0.00138 -0.00138 -3.12803 D26 0.01565 -0.00006 0.00000 0.00115 0.00114 0.01679 D27 -0.02150 0.00013 0.00000 0.00178 0.00178 -0.01973 D28 3.13220 -0.00005 0.00000 -0.00143 -0.00143 3.13077 Item Value Threshold Converged? Maximum Force 0.001484 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.063947 0.001800 NO RMS Displacement 0.012699 0.001200 NO Predicted change in Energy=-1.145828D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.026799 -0.170262 0.016769 2 6 0 0.024716 0.222733 1.331512 3 6 0 1.338826 0.107756 2.049049 4 6 0 2.580200 0.233841 1.412308 5 6 0 2.545260 -0.128803 4.112047 6 6 0 3.725572 -0.020389 3.371363 7 7 0 3.756091 0.169211 2.046721 8 6 0 1.331167 -0.051164 3.439210 9 1 0 0.379452 -0.106963 3.958404 10 1 0 -0.873341 -0.198944 -0.443159 11 1 0 0.750285 -0.774802 -0.343765 12 8 0 -0.980382 0.643015 1.889389 13 1 0 2.632014 0.419756 0.340265 14 1 0 4.693527 -0.080400 3.866276 15 1 0 2.583989 -0.264586 5.188701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.372224 0.000000 3 C 2.434927 1.501654 0.000000 4 C 2.937802 2.556785 1.400837 0.000000 5 C 4.807875 3.769362 2.401542 2.724210 0.000000 6 C 4.995666 4.232781 2.731574 2.283508 1.397677 7 N 4.259526 3.799678 2.418047 1.337676 2.412570 8 C 3.664513 2.494839 1.399236 2.397841 1.390237 9 H 3.957885 2.671160 2.147589 3.382608 2.171360 10 H 1.011242 2.033169 3.346468 3.944237 5.695758 11 H 1.009398 2.080404 2.617412 2.729421 4.847010 12 O 2.276518 1.223962 2.385522 3.615629 4.238639 13 H 2.690709 2.796318 2.165553 1.089277 3.812450 14 H 6.050217 5.321157 3.819913 3.253745 2.162821 15 H 5.770355 4.654596 3.398012 3.809145 1.085874 6 7 8 9 10 6 C 0.000000 7 N 1.338490 0.000000 8 C 2.395564 2.804968 0.000000 9 H 3.398327 3.890050 1.085558 0.000000 10 H 5.977664 5.269411 4.467045 4.577304 0.000000 11 H 4.819092 3.954801 3.895122 4.369460 1.725588 12 O 4.978188 4.762711 2.868290 2.586975 2.482163 13 H 3.252253 2.058717 3.393733 4.294461 3.644730 14 H 1.088796 2.062007 3.389499 4.315140 7.040973 15 H 2.159991 3.381426 2.162367 2.529517 6.608729 11 12 13 14 15 11 H 0.000000 12 O 3.161074 0.000000 13 H 2.331474 3.936881 0.000000 14 H 5.809974 6.051830 4.114942 0.000000 15 H 5.850724 4.941046 4.896730 2.496574 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8743382 1.2193827 0.9530277 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1632028161 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.70D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.001232 0.003469 -0.000894 Rot= 0.999999 0.001154 0.000095 0.001286 Ang= 0.20 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986418056 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000377506 0.001449063 -0.000433399 2 6 -0.000549561 -0.002943021 0.000475742 3 6 0.000137474 0.003101801 0.000332605 4 6 -0.000054444 -0.001615161 -0.000333920 5 6 -0.000004954 0.000010877 0.000003270 6 6 0.000013625 -0.000024817 -0.000019538 7 7 0.000021415 -0.000006095 0.000036536 8 6 0.000010591 -0.000009790 -0.000007317 9 1 0.000006583 -0.000009971 0.000006771 10 1 -0.000010511 0.000007079 -0.000021257 11 1 0.000028184 0.000000842 -0.000012974 12 8 0.000024691 0.000026852 -0.000021260 13 1 -0.000003763 -0.000009819 -0.000009729 14 1 -0.000002637 0.000014588 0.000003407 15 1 0.000005802 0.000007572 0.000001063 ------------------------------------------------------------------- Cartesian Forces: Max 0.003101801 RMS 0.000731836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001695788 RMS 0.000312539 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 7 out of 73 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= -1.16D-04 DEPred=-1.15D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.70D-02 DXNew= 5.2085D-01 2.6104D-01 Trust test= 1.02D+00 RLast= 8.70D-02 DXMaxT set to 3.10D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00564 0.01389 0.01572 0.01807 0.02157 Eigenvalues --- 0.02192 0.02374 0.02468 0.02515 0.03459 Eigenvalues --- 0.03877 0.11020 0.12802 0.15742 0.15830 Eigenvalues --- 0.16002 0.16080 0.21985 0.23172 0.23299 Eigenvalues --- 0.23796 0.24437 0.28448 0.32743 0.34963 Eigenvalues --- 0.35291 0.35375 0.35437 0.42123 0.43662 Eigenvalues --- 0.44588 0.45173 0.46257 0.47986 0.49485 Eigenvalues --- 0.56004 0.56548 0.910041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.49947099D-07 EMin= 5.63577264D-03 Quartic linear search produced a step of 0.02469. Iteration 1 RMS(Cart)= 0.00057073 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000164 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59313 0.00003 -0.00003 -0.00005 -0.00009 2.59304 R2 1.91097 0.00002 -0.00001 0.00002 0.00001 1.91098 R3 1.90749 0.00002 -0.00001 0.00000 0.00000 1.90748 R4 2.83771 0.00001 -0.00001 0.00011 0.00011 2.83782 R5 2.31295 -0.00002 -0.00001 -0.00002 -0.00003 2.31292 R6 2.64720 -0.00003 -0.00001 -0.00005 -0.00006 2.64714 R7 2.64417 0.00000 -0.00001 0.00001 -0.00001 2.64417 R8 2.52784 0.00003 0.00001 0.00005 0.00006 2.52790 R9 2.05844 0.00001 0.00000 0.00001 0.00001 2.05844 R10 2.64123 0.00001 0.00001 -0.00001 0.00001 2.64123 R11 2.62717 0.00001 0.00000 0.00002 0.00002 2.62719 R12 2.05200 0.00000 0.00000 0.00000 0.00000 2.05201 R13 2.52938 -0.00001 0.00000 -0.00004 -0.00004 2.52934 R14 2.05753 0.00000 0.00000 0.00000 0.00000 2.05752 R15 2.05141 0.00000 0.00000 -0.00001 0.00000 2.05141 A1 2.02922 0.00002 0.00014 0.00039 0.00053 2.02975 A2 2.11160 0.00000 0.00005 0.00040 0.00044 2.11204 A3 2.04718 0.00000 0.00012 0.00026 0.00038 2.04756 A4 2.02034 -0.00006 -0.00009 -0.00008 -0.00017 2.02017 A5 2.13683 0.00003 0.00008 0.00002 0.00009 2.13692 A6 2.12601 0.00003 0.00003 0.00006 0.00008 2.12609 A7 2.15484 -0.00011 -0.00011 -0.00027 -0.00039 2.15446 A8 2.06990 0.00010 0.00008 0.00030 0.00038 2.07028 A9 2.05632 0.00005 0.00006 -0.00002 0.00003 2.05635 A10 2.16406 -0.00002 -0.00003 0.00001 -0.00002 2.16404 A11 2.10002 0.00001 -0.00004 0.00006 0.00001 2.10004 A12 2.01883 0.00002 0.00007 -0.00006 0.00001 2.01884 A13 2.06767 0.00000 0.00000 0.00002 0.00002 2.06769 A14 2.10020 -0.00001 0.00000 -0.00005 -0.00005 2.10015 A15 2.11530 0.00000 0.00000 0.00003 0.00003 2.11533 A16 2.15880 0.00001 0.00001 -0.00003 -0.00002 2.15878 A17 2.10087 -0.00001 -0.00001 0.00000 -0.00001 2.10086 A18 2.02349 0.00000 0.00000 0.00003 0.00003 2.02352 A19 2.04447 0.00000 -0.00001 0.00002 0.00002 2.04449 A20 2.07419 -0.00002 -0.00003 0.00001 -0.00003 2.07416 A21 2.07808 0.00002 0.00005 0.00005 0.00010 2.07818 A22 2.13091 0.00000 -0.00002 -0.00005 -0.00007 2.13084 D1 3.02123 0.00049 0.00070 0.00080 0.00151 3.02274 D2 -0.12215 -0.00046 -0.00026 0.00118 0.00092 -0.12123 D3 0.34682 0.00046 -0.00002 -0.00169 -0.00171 0.34511 D4 -2.79655 -0.00049 -0.00098 -0.00131 -0.00230 -2.79885 D5 0.52360 -0.00170 0.00000 0.00000 0.00000 0.52360 D6 -2.68965 -0.00109 0.00033 0.00017 0.00050 -2.68914 D7 -2.61622 -0.00075 0.00095 -0.00037 0.00058 -2.61564 D8 0.45372 -0.00014 0.00129 -0.00020 0.00108 0.45480 D9 3.10885 0.00033 0.00008 0.00032 0.00039 3.10924 D10 -0.00628 0.00034 0.00005 0.00022 0.00027 -0.00601 D11 0.03839 -0.00028 -0.00026 0.00013 -0.00012 0.03827 D12 -3.07674 -0.00027 -0.00028 0.00004 -0.00024 -3.07698 D13 -3.11735 -0.00030 -0.00012 -0.00008 -0.00021 -3.11756 D14 0.02111 -0.00034 -0.00019 0.00002 -0.00016 0.02095 D15 -0.04334 0.00027 0.00018 0.00007 0.00025 -0.04309 D16 3.09512 0.00023 0.00012 0.00017 0.00029 3.09541 D17 -0.00680 0.00011 0.00014 -0.00013 0.00002 -0.00678 D18 3.10945 0.00010 0.00017 -0.00004 0.00013 3.10959 D19 0.01307 -0.00006 -0.00011 0.00029 0.00018 0.01325 D20 -3.13781 0.00001 -0.00002 -0.00010 -0.00012 -3.13793 D21 -3.12238 -0.00009 -0.00009 0.00014 0.00005 -3.12233 D22 0.00993 -0.00002 0.00000 -0.00025 -0.00025 0.00968 D23 0.01976 -0.00011 -0.00002 -0.00026 -0.00028 0.01948 D24 -3.11860 -0.00007 0.00005 -0.00037 -0.00032 -3.11892 D25 -3.12803 -0.00008 -0.00003 -0.00011 -0.00015 -3.12818 D26 0.01679 -0.00004 0.00003 -0.00022 -0.00019 0.01660 D27 -0.01973 0.00006 0.00004 -0.00009 -0.00005 -0.01978 D28 3.13077 0.00000 -0.00004 0.00028 0.00024 3.13101 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001745 0.001800 YES RMS Displacement 0.000571 0.001200 YES Predicted change in Energy=-1.485892D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3722 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0112 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0094 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5017 -DE/DX = 0.0 ! ! R5 R(2,12) 1.224 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4008 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3992 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3377 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0893 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3977 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3902 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3385 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,10) 116.2658 -DE/DX = 0.0 ! ! A2 A(2,1,11) 120.9859 -DE/DX = 0.0 ! ! A3 A(10,1,11) 117.2947 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.7572 -DE/DX = -0.0001 ! ! A5 A(1,2,12) 122.4315 -DE/DX = 0.0 ! ! A6 A(3,2,12) 121.8113 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.4635 -DE/DX = -0.0001 ! ! A8 A(2,3,8) 118.5965 -DE/DX = 0.0001 ! ! A9 A(4,3,8) 117.8182 -DE/DX = 0.0 ! ! A10 A(3,4,7) 123.9912 -DE/DX = 0.0 ! ! A11 A(3,4,13) 120.3225 -DE/DX = 0.0 ! ! A12 A(7,4,13) 115.6704 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.4686 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.3326 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.1978 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.69 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.3709 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.9372 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.1395 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.842 -DE/DX = 0.0 ! ! A21 A(3,8,9) 119.0654 -DE/DX = 0.0 ! ! A22 A(5,8,9) 122.0923 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 173.1036 -DE/DX = 0.0005 ! ! D2 D(10,1,2,12) -6.9985 -DE/DX = -0.0005 ! ! D3 D(11,1,2,3) 19.8714 -DE/DX = 0.0005 ! ! D4 D(11,1,2,12) -160.2307 -DE/DX = -0.0005 ! ! D5 D(1,2,3,4) 30.0002 -DE/DX = -0.0017 ! ! D6 D(1,2,3,8) -154.1054 -DE/DX = -0.0011 ! ! D7 D(12,2,3,4) -149.8984 -DE/DX = -0.0007 ! ! D8 D(12,2,3,8) 25.996 -DE/DX = -0.0001 ! ! D9 D(2,3,4,7) 178.1238 -DE/DX = 0.0003 ! ! D10 D(2,3,4,13) -0.36 -DE/DX = 0.0003 ! ! D11 D(8,3,4,7) 2.1995 -DE/DX = -0.0003 ! ! D12 D(8,3,4,13) -176.2843 -DE/DX = -0.0003 ! ! D13 D(2,3,8,5) -178.611 -DE/DX = -0.0003 ! ! D14 D(2,3,8,9) 1.2096 -DE/DX = -0.0003 ! ! D15 D(4,3,8,5) -2.4832 -DE/DX = 0.0003 ! ! D16 D(4,3,8,9) 177.3374 -DE/DX = 0.0002 ! ! D17 D(3,4,7,6) -0.3894 -DE/DX = 0.0001 ! ! D18 D(13,4,7,6) 178.1586 -DE/DX = 0.0001 ! ! D19 D(8,5,6,7) 0.7487 -DE/DX = -0.0001 ! ! D20 D(8,5,6,14) -179.7832 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) -178.899 -DE/DX = -0.0001 ! ! D22 D(15,5,6,14) 0.5691 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) 1.1323 -DE/DX = -0.0001 ! ! D24 D(6,5,8,9) -178.6826 -DE/DX = -0.0001 ! ! D25 D(15,5,8,3) -179.2231 -DE/DX = -0.0001 ! ! D26 D(15,5,8,9) 0.962 -DE/DX = 0.0 ! ! D27 D(5,6,7,4) -1.1304 -DE/DX = 0.0001 ! ! D28 D(14,6,7,4) 179.3799 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01310692 RMS(Int)= 0.00798796 Iteration 2 RMS(Cart)= 0.00018963 RMS(Int)= 0.00798723 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00798723 Iteration 1 RMS(Cart)= 0.00715745 RMS(Int)= 0.00434886 Iteration 2 RMS(Cart)= 0.00390376 RMS(Int)= 0.00485815 Iteration 3 RMS(Cart)= 0.00212717 RMS(Int)= 0.00548621 Iteration 4 RMS(Cart)= 0.00115848 RMS(Int)= 0.00589948 Iteration 5 RMS(Cart)= 0.00063074 RMS(Int)= 0.00614096 Iteration 6 RMS(Cart)= 0.00034335 RMS(Int)= 0.00627665 Iteration 7 RMS(Cart)= 0.00018689 RMS(Int)= 0.00635169 Iteration 8 RMS(Cart)= 0.00010172 RMS(Int)= 0.00639286 Iteration 9 RMS(Cart)= 0.00005536 RMS(Int)= 0.00641536 Iteration 10 RMS(Cart)= 0.00003013 RMS(Int)= 0.00642764 Iteration 11 RMS(Cart)= 0.00001640 RMS(Int)= 0.00643433 Iteration 12 RMS(Cart)= 0.00000893 RMS(Int)= 0.00643797 Iteration 13 RMS(Cart)= 0.00000486 RMS(Int)= 0.00643995 Iteration 14 RMS(Cart)= 0.00000264 RMS(Int)= 0.00644103 Iteration 15 RMS(Cart)= 0.00000144 RMS(Int)= 0.00644162 Iteration 16 RMS(Cart)= 0.00000078 RMS(Int)= 0.00644194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.016250 -0.195807 0.023181 2 6 0 0.034448 0.251590 1.320368 3 6 0 1.344944 0.110868 2.040086 4 6 0 2.589519 0.257973 1.413745 5 6 0 2.542625 -0.141810 4.107284 6 6 0 3.726300 -0.021839 3.374220 7 7 0 3.762506 0.187999 2.053018 8 6 0 1.331805 -0.058672 3.429201 9 1 0 0.377860 -0.120077 3.943651 10 1 0 -0.888285 -0.224786 -0.428047 11 1 0 0.725046 -0.827874 -0.319022 12 8 0 -0.963272 0.692170 1.875819 13 1 0 2.646320 0.464737 0.345758 14 1 0 4.691926 -0.085132 3.873255 15 1 0 2.576185 -0.289338 5.182573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.372294 0.000000 3 C 2.434622 1.501731 0.000000 4 C 2.959949 2.556785 1.401039 0.000000 5 C 4.802643 3.769962 2.402414 2.723449 0.000000 6 C 5.002419 4.233538 2.732834 2.283424 1.397448 7 N 4.278081 3.799900 2.418827 1.337709 2.411823 8 C 3.653829 2.495310 1.399485 2.396701 1.390250 9 H 3.937840 2.671644 2.147591 3.381535 2.171050 10 H 1.011252 2.033550 3.345393 3.964893 5.687464 11 H 1.009457 2.080809 2.613599 2.767274 4.833886 12 O 2.276013 1.223962 2.385950 3.608929 4.238664 13 H 2.730868 2.795921 2.165537 1.089300 3.811526 14 H 6.057827 5.321909 3.821153 3.253771 2.162747 15 H 5.760325 4.655068 3.398727 3.808384 1.085881 6 7 8 9 10 6 C 0.000000 7 N 1.338251 0.000000 8 C 2.395410 2.804111 0.000000 9 H 3.397934 3.889117 1.085559 0.000000 10 H 5.982710 5.287337 4.453623 4.552563 0.000000 11 H 4.826723 3.985566 3.874145 4.334962 1.725815 12 O 4.974646 4.755899 2.871260 2.595055 2.480772 13 H 3.251876 2.058444 3.392570 4.293338 3.683429 14 H 1.088795 2.061961 3.389439 4.314782 7.046946 15 H 2.159737 3.380728 2.162406 2.529073 6.594374 11 12 13 14 15 11 H 0.000000 12 O 3.158841 0.000000 13 H 2.409163 3.927082 0.000000 14 H 5.819191 6.047744 4.114619 0.000000 15 H 5.829604 4.942240 4.895746 2.496472 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8774328 1.2143108 0.9553371 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0721962712 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.72D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.010444 0.020251 -0.008306 Rot= 0.999997 0.000690 0.000603 0.002041 Ang= 0.26 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.985917655 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001145364 0.002938112 -0.001031396 2 6 -0.002557669 -0.009300888 0.002117880 3 6 0.001115638 0.006882659 0.000648670 4 6 -0.000253955 -0.002326497 -0.001044799 5 6 -0.000171028 -0.000202478 0.000064007 6 6 0.000107185 0.000116405 -0.000028863 7 7 0.000076228 0.000053709 0.000027420 8 6 -0.000320614 -0.000633982 -0.000105209 9 1 0.000033820 0.000021911 0.000116520 10 1 0.000000234 0.000110298 -0.000021132 11 1 0.000359362 0.000356846 -0.000000072 12 8 0.000739995 0.002260966 -0.000580832 13 1 -0.000241463 -0.000270830 -0.000166058 14 1 0.000005481 -0.000036492 0.000003735 15 1 -0.000038577 0.000030262 0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.009300888 RMS 0.001950593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003562497 RMS 0.000771694 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 8 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00563 0.01392 0.01572 0.01807 0.02157 Eigenvalues --- 0.02193 0.02374 0.02468 0.02515 0.03459 Eigenvalues --- 0.03884 0.11020 0.12803 0.15742 0.15830 Eigenvalues --- 0.16001 0.16080 0.21982 0.23139 0.23291 Eigenvalues --- 0.23764 0.24449 0.28439 0.32719 0.34963 Eigenvalues --- 0.35291 0.35373 0.35431 0.42122 0.43658 Eigenvalues --- 0.44582 0.45172 0.46257 0.47987 0.49486 Eigenvalues --- 0.56003 0.56548 0.910051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.33659624D-04 EMin= 5.63475795D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01272214 RMS(Int)= 0.00020909 Iteration 2 RMS(Cart)= 0.00026544 RMS(Int)= 0.00006486 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006486 Iteration 1 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59326 -0.00014 0.00000 -0.00165 -0.00165 2.59161 R2 1.91099 0.00001 0.00000 -0.00030 -0.00030 1.91069 R3 1.90760 0.00003 0.00000 -0.00039 -0.00039 1.90721 R4 2.83786 -0.00030 0.00000 0.00016 0.00016 2.83802 R5 2.31295 -0.00005 0.00000 -0.00033 -0.00033 2.31262 R6 2.64758 -0.00031 0.00000 -0.00061 -0.00061 2.64697 R7 2.64464 -0.00008 0.00000 -0.00051 -0.00051 2.64413 R8 2.52790 0.00009 0.00000 0.00024 0.00024 2.52815 R9 2.05848 0.00010 0.00000 0.00002 0.00002 2.05850 R10 2.64079 0.00033 0.00000 0.00066 0.00066 2.64145 R11 2.62719 -0.00007 0.00000 0.00007 0.00007 2.62726 R12 2.05202 -0.00001 0.00000 -0.00001 -0.00001 2.05201 R13 2.52893 0.00022 0.00000 0.00018 0.00018 2.52911 R14 2.05752 0.00001 0.00000 0.00002 0.00002 2.05754 R15 2.05141 0.00002 0.00000 0.00016 0.00016 2.05157 A1 2.02973 0.00012 0.00000 0.00621 0.00602 2.03575 A2 2.11212 -0.00014 0.00000 0.00279 0.00261 2.11472 A3 2.04750 0.00018 0.00000 0.00540 0.00520 2.05270 A4 2.01978 -0.00091 0.00000 -0.00294 -0.00317 2.01661 A5 2.13592 0.00081 0.00000 0.00349 0.00326 2.13919 A6 2.12656 0.00024 0.00000 0.00104 0.00081 2.12737 A7 2.15449 -0.00101 0.00000 -0.00460 -0.00463 2.14986 A8 2.07016 0.00044 0.00000 0.00319 0.00316 2.07332 A9 2.05421 0.00067 0.00000 0.00259 0.00257 2.05677 A10 2.16495 -0.00027 0.00000 -0.00113 -0.00113 2.16382 A11 2.09967 -0.00013 0.00000 -0.00129 -0.00129 2.09837 A12 2.01833 0.00040 0.00000 0.00245 0.00245 2.02078 A13 2.06771 -0.00003 0.00000 0.00011 0.00011 2.06782 A14 2.10011 0.00005 0.00000 -0.00002 -0.00002 2.10009 A15 2.11534 -0.00003 0.00000 -0.00009 -0.00009 2.11524 A16 2.15828 0.00012 0.00000 0.00058 0.00057 2.15885 A17 2.10109 -0.00006 0.00000 -0.00045 -0.00045 2.10064 A18 2.02374 -0.00005 0.00000 -0.00009 -0.00009 2.02365 A19 2.04460 -0.00011 0.00000 -0.00020 -0.00021 2.04439 A20 2.07510 -0.00035 0.00000 -0.00146 -0.00146 2.07363 A21 2.07772 0.00029 0.00000 0.00234 0.00234 2.08007 A22 2.13036 0.00005 0.00000 -0.00088 -0.00088 2.12948 D1 2.99879 0.00178 0.00000 0.03022 0.03027 3.02906 D2 -0.09730 -0.00166 0.00000 -0.00890 -0.00888 -0.10619 D3 0.32120 0.00136 0.00000 -0.00462 -0.00464 0.31656 D4 -2.77489 -0.00208 0.00000 -0.04374 -0.04379 -2.81869 D5 0.61086 -0.00356 0.00000 0.00000 0.00001 0.61087 D6 -2.63304 -0.00230 0.00000 0.01407 0.01407 -2.61897 D7 -2.57596 -0.00012 0.00000 0.03896 0.03894 -2.53702 D8 0.46332 0.00114 0.00000 0.05303 0.05300 0.51632 D9 3.09313 0.00065 0.00000 0.00324 0.00321 3.09634 D10 -0.02363 0.00054 0.00000 0.00162 0.00160 -0.02203 D11 0.05297 -0.00059 0.00000 -0.01075 -0.01076 0.04221 D12 -3.06379 -0.00070 0.00000 -0.01237 -0.01237 -3.07616 D13 -3.10207 -0.00058 0.00000 -0.00496 -0.00500 -3.10707 D14 0.03838 -0.00066 0.00000 -0.00723 -0.00726 0.03112 D15 -0.05688 0.00052 0.00000 0.00787 0.00788 -0.04900 D16 3.08357 0.00043 0.00000 0.00560 0.00562 3.08919 D17 -0.01284 0.00027 0.00000 0.00580 0.00579 -0.00705 D18 3.10497 0.00036 0.00000 0.00730 0.00729 3.11226 D19 0.01682 -0.00021 0.00000 -0.00436 -0.00436 0.01246 D20 -3.13842 0.00001 0.00000 -0.00102 -0.00102 -3.13944 D21 -3.11729 -0.00021 0.00000 -0.00373 -0.00373 -3.12102 D22 0.01065 0.00001 0.00000 -0.00039 -0.00039 0.01026 D23 0.02495 -0.00016 0.00000 -0.00099 -0.00099 0.02396 D24 -3.11547 -0.00008 0.00000 0.00135 0.00134 -3.11414 D25 -3.12420 -0.00016 0.00000 -0.00163 -0.00162 -3.12582 D26 0.01857 -0.00008 0.00000 0.00071 0.00070 0.01927 D27 -0.02318 0.00016 0.00000 0.00204 0.00204 -0.02113 D28 3.13151 -0.00005 0.00000 -0.00116 -0.00116 3.13035 Item Value Threshold Converged? Maximum Force 0.001494 0.000450 NO RMS Force 0.000412 0.000300 NO Maximum Displacement 0.063879 0.001800 NO RMS Displacement 0.012804 0.001200 NO Predicted change in Energy=-1.179043D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.019199 -0.208778 0.030125 2 6 0 0.030885 0.247304 1.323432 3 6 0 1.341014 0.113796 2.045365 4 6 0 2.582639 0.260961 1.413925 5 6 0 2.543833 -0.146571 4.107177 6 6 0 3.725203 -0.017702 3.371247 7 7 0 3.757580 0.194801 2.050277 8 6 0 1.330646 -0.064638 3.433117 9 1 0 0.378873 -0.131670 3.951055 10 1 0 -0.876704 -0.220408 -0.438418 11 1 0 0.732290 -0.837675 -0.308373 12 8 0 -0.958245 0.725973 1.862089 13 1 0 2.633617 0.462864 0.344703 14 1 0 4.692272 -0.078942 3.867757 15 1 0 2.581075 -0.299314 5.181611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.371419 0.000000 3 C 2.431552 1.501816 0.000000 4 C 2.950725 2.553394 1.400716 0.000000 5 C 4.795832 3.770846 2.401173 2.724187 0.000000 6 C 4.993403 4.232229 2.731229 2.283466 1.397797 7 N 4.268416 3.797277 2.417928 1.337837 2.412583 8 C 3.649798 2.497491 1.399215 2.398049 1.390285 9 H 3.938147 2.677521 2.148865 3.383455 2.170633 10 H 1.011094 2.036317 3.346513 3.953472 5.689285 11 H 1.009253 2.081331 2.610733 2.756284 4.822489 12 O 2.277115 1.223787 2.386408 3.599298 4.250448 13 H 2.717580 2.789012 2.164468 1.089311 3.812569 14 H 6.048296 5.320579 3.819580 3.253826 2.162796 15 H 5.754061 4.657017 3.397713 3.809117 1.085876 6 7 8 9 10 6 C 0.000000 7 N 1.338346 0.000000 8 C 2.395817 2.805275 0.000000 9 H 3.398101 3.890398 1.085644 0.000000 10 H 5.977641 5.276608 4.459310 4.566379 0.000000 11 H 4.813470 3.972608 3.867088 4.331982 1.728234 12 O 4.976475 4.749375 2.886558 2.624350 2.488900 13 H 3.253071 2.060129 3.393272 4.294544 3.660942 14 H 1.088804 2.061994 3.389638 4.314525 7.041069 15 H 2.160035 3.381356 2.162378 2.528254 6.599030 11 12 13 14 15 11 H 0.000000 12 O 3.164461 0.000000 13 H 2.394359 3.908089 0.000000 14 H 5.804929 6.049706 4.116251 0.000000 15 H 5.817884 4.959559 4.896872 2.496383 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8728190 1.2139819 0.9575125 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1108832629 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.71D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.001425 0.002855 -0.000714 Rot= 0.999998 0.001249 0.000087 0.001334 Ang= 0.21 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986037784 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000591577 0.001931606 -0.000694408 2 6 -0.000873073 -0.003927521 0.000755004 3 6 0.000208185 0.004214515 0.000519626 4 6 -0.000038658 -0.002223987 -0.000510065 5 6 0.000010465 0.000005044 0.000004322 6 6 0.000006232 -0.000009634 -0.000001951 7 7 0.000013169 -0.000011988 0.000021390 8 6 0.000005718 -0.000009849 -0.000025187 9 1 0.000008248 -0.000010577 0.000008215 10 1 -0.000016159 0.000012111 -0.000031838 11 1 0.000034799 0.000002488 -0.000018008 12 8 0.000049374 0.000022867 -0.000024196 13 1 -0.000001508 -0.000013644 -0.000005520 14 1 -0.000001703 0.000010759 0.000001360 15 1 0.000003334 0.000007810 0.000001256 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214515 RMS 0.000995693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002335604 RMS 0.000430065 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 8 out of 73 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= -1.20D-04 DEPred=-1.18D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 9.05D-02 DXNew= 5.2085D-01 2.7158D-01 Trust test= 1.02D+00 RLast= 9.05D-02 DXMaxT set to 3.10D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00557 0.01387 0.01573 0.01802 0.02158 Eigenvalues --- 0.02193 0.02372 0.02470 0.02515 0.03456 Eigenvalues --- 0.03860 0.11019 0.12801 0.15739 0.15830 Eigenvalues --- 0.16002 0.16081 0.21983 0.23132 0.23295 Eigenvalues --- 0.23795 0.24445 0.28384 0.32702 0.34963 Eigenvalues --- 0.35291 0.35370 0.35425 0.42100 0.43666 Eigenvalues --- 0.44588 0.45172 0.46260 0.47984 0.49497 Eigenvalues --- 0.56003 0.56544 0.910051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.51425419D-07 EMin= 5.57447547D-03 Quartic linear search produced a step of 0.02948. Iteration 1 RMS(Cart)= 0.00072126 RMS(Int)= 0.00000284 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000265 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000265 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59161 0.00005 -0.00005 -0.00012 -0.00017 2.59144 R2 1.91069 0.00003 -0.00001 0.00001 0.00000 1.91069 R3 1.90721 0.00003 -0.00001 -0.00002 -0.00003 1.90718 R4 2.83802 0.00002 0.00000 0.00016 0.00017 2.83819 R5 2.31262 -0.00004 -0.00001 -0.00004 -0.00005 2.31257 R6 2.64697 -0.00004 -0.00002 -0.00006 -0.00008 2.64689 R7 2.64413 -0.00002 -0.00002 -0.00002 -0.00003 2.64410 R8 2.52815 0.00002 0.00001 0.00003 0.00004 2.52819 R9 2.05850 0.00000 0.00000 -0.00001 -0.00001 2.05849 R10 2.64145 0.00001 0.00002 -0.00003 -0.00001 2.64144 R11 2.62726 0.00002 0.00000 0.00004 0.00004 2.62730 R12 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R13 2.52911 0.00001 0.00001 -0.00003 -0.00002 2.52909 R14 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R15 2.05157 0.00000 0.00000 -0.00001 -0.00001 2.05156 A1 2.03575 0.00002 0.00018 0.00059 0.00075 2.03651 A2 2.11472 0.00000 0.00008 0.00061 0.00068 2.11540 A3 2.05270 0.00000 0.00015 0.00046 0.00060 2.05330 A4 2.01661 -0.00004 -0.00009 -0.00003 -0.00013 2.01649 A5 2.13919 0.00004 0.00010 0.00004 0.00013 2.13932 A6 2.12737 0.00001 0.00002 -0.00002 0.00000 2.12737 A7 2.14986 -0.00011 -0.00014 -0.00025 -0.00039 2.14947 A8 2.07332 0.00010 0.00009 0.00031 0.00041 2.07373 A9 2.05677 0.00007 0.00008 -0.00004 0.00003 2.05681 A10 2.16382 -0.00003 -0.00003 0.00002 -0.00001 2.16381 A11 2.09837 0.00001 -0.00004 0.00008 0.00004 2.09842 A12 2.02078 0.00002 0.00007 -0.00010 -0.00003 2.02075 A13 2.06782 0.00000 0.00000 0.00001 0.00001 2.06783 A14 2.10009 0.00000 0.00000 -0.00003 -0.00003 2.10006 A15 2.11524 0.00000 0.00000 0.00002 0.00002 2.11526 A16 2.15885 0.00001 0.00002 -0.00004 -0.00003 2.15882 A17 2.10064 0.00000 -0.00001 0.00002 0.00001 2.10065 A18 2.02365 0.00000 0.00000 0.00002 0.00002 2.02368 A19 2.04439 0.00000 -0.00001 0.00003 0.00002 2.04441 A20 2.07363 -0.00003 -0.00004 0.00003 -0.00001 2.07362 A21 2.08007 0.00003 0.00007 0.00004 0.00011 2.08018 A22 2.12948 0.00000 -0.00003 -0.00007 -0.00010 2.12938 D1 3.02906 0.00068 0.00089 0.00130 0.00219 3.03126 D2 -0.10619 -0.00063 -0.00026 0.00190 0.00164 -0.10455 D3 0.31656 0.00063 -0.00014 -0.00301 -0.00315 0.31341 D4 -2.81869 -0.00068 -0.00129 -0.00242 -0.00371 -2.82240 D5 0.61087 -0.00234 0.00000 0.00000 0.00000 0.61087 D6 -2.61897 -0.00150 0.00041 0.00033 0.00074 -2.61823 D7 -2.53702 -0.00104 0.00115 -0.00059 0.00055 -2.53647 D8 0.51632 -0.00020 0.00156 -0.00027 0.00130 0.51762 D9 3.09634 0.00044 0.00009 0.00027 0.00036 3.09670 D10 -0.02203 0.00047 0.00005 0.00023 0.00028 -0.02175 D11 0.04221 -0.00039 -0.00032 -0.00008 -0.00039 0.04182 D12 -3.07616 -0.00036 -0.00036 -0.00011 -0.00048 -3.07664 D13 -3.10707 -0.00041 -0.00015 -0.00008 -0.00023 -3.10730 D14 0.03112 -0.00046 -0.00021 0.00005 -0.00016 0.03096 D15 -0.04900 0.00037 0.00023 0.00022 0.00045 -0.04855 D16 3.08919 0.00032 0.00017 0.00035 0.00052 3.08971 D17 -0.00705 0.00016 0.00017 -0.00009 0.00008 -0.00697 D18 3.11226 0.00013 0.00021 -0.00005 0.00016 3.11242 D19 0.01246 -0.00009 -0.00013 0.00002 -0.00011 0.01235 D20 -3.13944 0.00001 -0.00003 -0.00005 -0.00008 -3.13952 D21 -3.12102 -0.00013 -0.00011 -0.00010 -0.00021 -3.12123 D22 0.01026 -0.00003 -0.00001 -0.00017 -0.00018 0.01008 D23 0.02396 -0.00015 -0.00003 -0.00019 -0.00022 0.02374 D24 -3.11414 -0.00010 0.00004 -0.00033 -0.00029 -3.11443 D25 -3.12582 -0.00011 -0.00005 -0.00007 -0.00012 -3.12594 D26 0.01927 -0.00006 0.00002 -0.00021 -0.00019 0.01908 D27 -0.02113 0.00009 0.00006 0.00012 0.00018 -0.02095 D28 3.13035 -0.00001 -0.00003 0.00019 0.00015 3.13051 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002302 0.001800 NO RMS Displacement 0.000721 0.001200 YES Predicted change in Energy=-2.355034D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.019149 -0.209716 0.030639 2 6 0 0.030529 0.247113 1.323592 3 6 0 1.340635 0.113920 2.045812 4 6 0 2.582064 0.260736 1.413997 5 6 0 2.543999 -0.146504 4.107291 6 6 0 3.725180 -0.017699 3.371060 7 7 0 3.757190 0.194557 2.050051 8 6 0 1.330615 -0.064646 3.433533 9 1 0 0.379033 -0.131915 3.951783 10 1 0 -0.875991 -0.220044 -0.439396 11 1 0 0.733508 -0.836703 -0.308684 12 8 0 -0.958466 0.726662 1.861656 13 1 0 2.632814 0.462285 0.344701 14 1 0 4.692373 -0.078809 3.867339 15 1 0 2.581545 -0.299237 5.181717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.371331 0.000000 3 C 2.431458 1.501905 0.000000 4 C 2.950176 2.553172 1.400676 0.000000 5 C 4.795619 3.771134 2.401167 2.724175 0.000000 6 C 4.992990 4.232339 2.731238 2.283492 1.397790 7 N 4.267835 3.797171 2.417904 1.337859 2.412548 8 C 3.649751 2.497853 1.399198 2.398025 1.390307 9 H 3.938394 2.678154 2.148915 3.383471 2.170593 10 H 1.011095 2.036698 3.346822 3.952766 5.689825 11 H 1.009238 2.081624 2.610735 2.754843 4.822354 12 O 2.277094 1.223761 2.386468 3.599005 4.251184 13 H 2.716885 2.788622 2.164455 1.089308 3.812558 14 H 6.047845 5.320683 3.819588 3.253856 2.162792 15 H 5.753912 4.657394 3.397714 3.809106 1.085876 6 7 8 9 10 6 C 0.000000 7 N 1.338335 0.000000 8 C 2.395839 2.805258 0.000000 9 H 3.398085 3.890387 1.085641 0.000000 10 H 5.977565 5.275946 4.460139 4.567856 0.000000 11 H 4.812628 3.971119 3.867402 4.332893 1.728537 12 O 4.976837 4.749320 2.887362 2.625774 2.489557 13 H 3.253075 2.060126 3.393267 4.294606 3.659521 14 H 1.088802 2.061996 3.389661 4.314493 7.040922 15 H 2.160010 3.381317 2.162408 2.528200 6.599829 11 12 13 14 15 11 H 0.000000 12 O 3.165006 0.000000 13 H 2.391996 3.907472 0.000000 14 H 5.803980 6.050085 4.116254 0.000000 15 H 5.817957 4.960540 4.896863 2.496352 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8727590 1.2139491 0.9575379 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1104652548 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.71D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.000482 -0.000598 0.000269 Rot= 1.000000 0.000097 -0.000020 0.000049 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986038050 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000580867 0.001929741 -0.000707778 2 6 -0.000791075 -0.003842515 0.000750118 3 6 0.000170866 0.004129228 0.000454465 4 6 0.000020621 -0.002217976 -0.000471395 5 6 -0.000002057 0.000004074 -0.000000091 6 6 0.000000640 -0.000002642 -0.000005273 7 7 0.000011460 -0.000002686 0.000000549 8 6 0.000002440 0.000005805 -0.000012783 9 1 0.000000202 -0.000001475 0.000004068 10 1 0.000001565 0.000004722 -0.000007958 11 1 0.000006035 -0.000007185 -0.000004209 12 8 -0.000001714 -0.000009421 0.000003384 13 1 0.000001948 -0.000002880 -0.000004285 14 1 -0.000000127 0.000005975 0.000000424 15 1 -0.000001671 0.000007235 0.000000765 ------------------------------------------------------------------- Cartesian Forces: Max 0.004129228 RMS 0.000976898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002297960 RMS 0.000422490 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 8 out of 73 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= -2.66D-07 DEPred=-2.36D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 6.09D-03 DXMaxT set to 3.10D-01 ITU= 0 1 0 Eigenvalues --- 0.00516 0.01345 0.01551 0.01813 0.02152 Eigenvalues --- 0.02193 0.02365 0.02475 0.02516 0.03425 Eigenvalues --- 0.04066 0.10981 0.12794 0.15713 0.15821 Eigenvalues --- 0.16005 0.16074 0.21950 0.22625 0.23309 Eigenvalues --- 0.23640 0.24496 0.27980 0.32284 0.34962 Eigenvalues --- 0.35224 0.35297 0.35400 0.42014 0.43632 Eigenvalues --- 0.44583 0.45299 0.46218 0.48058 0.49431 Eigenvalues --- 0.56003 0.56512 0.910791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.74285965D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17551 -0.17551 Iteration 1 RMS(Cart)= 0.00023339 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59144 0.00003 -0.00003 0.00005 0.00002 2.59146 R2 1.91069 0.00000 0.00000 -0.00001 -0.00001 1.91068 R3 1.90718 0.00001 0.00000 0.00000 -0.00001 1.90718 R4 2.83819 -0.00001 0.00003 -0.00003 -0.00001 2.83818 R5 2.31257 0.00000 -0.00001 0.00001 0.00000 2.31257 R6 2.64689 0.00000 -0.00001 0.00004 0.00003 2.64692 R7 2.64410 -0.00002 -0.00001 -0.00003 -0.00004 2.64406 R8 2.52819 0.00001 0.00001 0.00001 0.00002 2.52820 R9 2.05849 0.00000 0.00000 0.00001 0.00001 2.05850 R10 2.64144 0.00002 0.00000 0.00002 0.00001 2.64145 R11 2.62730 0.00000 0.00001 -0.00001 0.00000 2.62730 R12 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R13 2.52909 0.00001 0.00000 -0.00001 -0.00001 2.52908 R14 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R15 2.05156 0.00000 0.00000 0.00001 0.00001 2.05157 A1 2.03651 0.00001 0.00013 0.00007 0.00020 2.03671 A2 2.11540 0.00000 0.00012 0.00012 0.00024 2.11564 A3 2.05330 0.00000 0.00011 0.00005 0.00015 2.05345 A4 2.01649 -0.00001 -0.00002 -0.00003 -0.00005 2.01644 A5 2.13932 0.00001 0.00002 0.00001 0.00003 2.13935 A6 2.12737 0.00000 0.00000 0.00002 0.00002 2.12739 A7 2.14947 -0.00002 -0.00007 -0.00003 -0.00010 2.14937 A8 2.07373 0.00002 0.00007 0.00002 0.00009 2.07382 A9 2.05681 0.00006 0.00001 0.00000 0.00001 2.05682 A10 2.16381 -0.00002 0.00000 0.00001 0.00001 2.16381 A11 2.09842 0.00001 0.00001 0.00002 0.00003 2.09844 A12 2.02075 0.00001 -0.00001 -0.00003 -0.00003 2.02072 A13 2.06783 0.00000 0.00000 0.00001 0.00002 2.06785 A14 2.10006 0.00000 -0.00001 0.00001 0.00000 2.10007 A15 2.11526 0.00000 0.00000 -0.00002 -0.00002 2.11524 A16 2.15882 0.00002 0.00000 0.00001 0.00001 2.15883 A17 2.10065 -0.00001 0.00000 -0.00001 -0.00001 2.10064 A18 2.02368 -0.00001 0.00000 -0.00001 0.00000 2.02367 A19 2.04441 -0.00001 0.00000 -0.00003 -0.00003 2.04439 A20 2.07362 -0.00003 0.00000 -0.00001 -0.00002 2.07360 A21 2.08018 0.00002 0.00002 0.00002 0.00004 2.08022 A22 2.12938 0.00001 -0.00002 -0.00001 -0.00003 2.12936 D1 3.03126 0.00064 0.00038 0.00056 0.00094 3.03220 D2 -0.10455 -0.00062 0.00029 0.00068 0.00096 -0.10359 D3 0.31341 0.00063 -0.00055 -0.00007 -0.00062 0.31279 D4 -2.82240 -0.00063 -0.00065 0.00005 -0.00060 -2.82300 D5 0.61087 -0.00230 0.00000 0.00000 0.00000 0.61087 D6 -2.61823 -0.00148 0.00013 -0.00013 0.00000 -2.61823 D7 -2.53647 -0.00105 0.00010 -0.00012 -0.00002 -2.53649 D8 0.51762 -0.00023 0.00023 -0.00025 -0.00002 0.51760 D9 3.09670 0.00043 0.00006 0.00012 0.00018 3.09688 D10 -0.02175 0.00046 0.00005 -0.00001 0.00003 -0.02172 D11 0.04182 -0.00038 -0.00007 0.00025 0.00018 0.04199 D12 -3.07664 -0.00035 -0.00008 0.00011 0.00003 -3.07661 D13 -3.10730 -0.00041 -0.00004 -0.00001 -0.00005 -3.10735 D14 0.03096 -0.00046 -0.00003 0.00003 0.00000 0.03096 D15 -0.04855 0.00036 0.00008 -0.00013 -0.00005 -0.04860 D16 3.08971 0.00031 0.00009 -0.00009 0.00000 3.08971 D17 -0.00697 0.00016 0.00001 -0.00016 -0.00014 -0.00711 D18 3.11242 0.00012 0.00003 -0.00003 0.00000 3.11242 D19 0.01235 -0.00009 -0.00002 0.00014 0.00012 0.01248 D20 -3.13952 0.00001 -0.00001 0.00005 0.00004 -3.13948 D21 -3.12123 -0.00013 -0.00004 0.00012 0.00009 -3.12114 D22 0.01008 -0.00003 -0.00003 0.00003 0.00000 0.01008 D23 0.02374 -0.00015 -0.00004 -0.00005 -0.00009 0.02365 D24 -3.11443 -0.00009 -0.00005 -0.00009 -0.00014 -3.11457 D25 -3.12594 -0.00011 -0.00002 -0.00003 -0.00005 -3.12599 D26 0.01908 -0.00005 -0.00003 -0.00007 -0.00010 0.01898 D27 -0.02095 0.00009 0.00003 -0.00004 -0.00001 -0.02096 D28 3.13051 -0.00001 0.00003 0.00005 0.00007 3.13058 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000744 0.001800 YES RMS Displacement 0.000233 0.001200 YES Predicted change in Energy=-2.652248D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3713 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0111 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0092 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5019 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2238 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4007 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3992 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3379 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0893 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3978 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3903 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3383 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,10) 116.6832 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.2036 -DE/DX = 0.0 ! ! A3 A(10,1,11) 117.6455 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.5362 -DE/DX = 0.0 ! ! A5 A(1,2,12) 122.5738 -DE/DX = 0.0 ! ! A6 A(3,2,12) 121.8891 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.1557 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.8159 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.8464 -DE/DX = 0.0001 ! ! A10 A(3,4,7) 123.977 -DE/DX = 0.0 ! ! A11 A(3,4,13) 120.2304 -DE/DX = 0.0 ! ! A12 A(7,4,13) 115.7804 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.4782 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.3247 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.1955 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.6913 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.3582 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.9481 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.1363 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.8096 -DE/DX = 0.0 ! ! A21 A(3,8,9) 119.1853 -DE/DX = 0.0 ! ! A22 A(5,8,9) 122.0047 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 173.6781 -DE/DX = 0.0006 ! ! D2 D(10,1,2,12) -5.9903 -DE/DX = -0.0006 ! ! D3 D(11,1,2,3) 17.9571 -DE/DX = 0.0006 ! ! D4 D(11,1,2,12) -161.7114 -DE/DX = -0.0006 ! ! D5 D(1,2,3,4) 35.0001 -DE/DX = -0.0023 ! ! D6 D(1,2,3,8) -150.0136 -DE/DX = -0.0015 ! ! D7 D(12,2,3,4) -145.3289 -DE/DX = -0.001 ! ! D8 D(12,2,3,8) 29.6573 -DE/DX = -0.0002 ! ! D9 D(2,3,4,7) 177.4278 -DE/DX = 0.0004 ! ! D10 D(2,3,4,13) -1.2464 -DE/DX = 0.0005 ! ! D11 D(8,3,4,7) 2.3959 -DE/DX = -0.0004 ! ! D12 D(8,3,4,13) -176.2783 -DE/DX = -0.0003 ! ! D13 D(2,3,8,5) -178.0354 -DE/DX = -0.0004 ! ! D14 D(2,3,8,9) 1.7739 -DE/DX = -0.0005 ! ! D15 D(4,3,8,5) -2.782 -DE/DX = 0.0004 ! ! D16 D(4,3,8,9) 177.0274 -DE/DX = 0.0003 ! ! D17 D(3,4,7,6) -0.3993 -DE/DX = 0.0002 ! ! D18 D(13,4,7,6) 178.3286 -DE/DX = 0.0001 ! ! D19 D(8,5,6,7) 0.7078 -DE/DX = -0.0001 ! ! D20 D(8,5,6,14) -179.8813 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) -178.8334 -DE/DX = -0.0001 ! ! D22 D(15,5,6,14) 0.5775 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) 1.36 -DE/DX = -0.0001 ! ! D24 D(6,5,8,9) -178.4437 -DE/DX = -0.0001 ! ! D25 D(15,5,8,3) -179.103 -DE/DX = -0.0001 ! ! D26 D(15,5,8,9) 1.0933 -DE/DX = -0.0001 ! ! D27 D(5,6,7,4) -1.2006 -DE/DX = 0.0001 ! ! D28 D(14,6,7,4) 179.3648 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01325808 RMS(Int)= 0.00798896 Iteration 2 RMS(Cart)= 0.00018771 RMS(Int)= 0.00798823 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00798823 Iteration 1 RMS(Cart)= 0.00724309 RMS(Int)= 0.00435030 Iteration 2 RMS(Cart)= 0.00395156 RMS(Int)= 0.00485971 Iteration 3 RMS(Cart)= 0.00215363 RMS(Int)= 0.00548807 Iteration 4 RMS(Cart)= 0.00117307 RMS(Int)= 0.00590161 Iteration 5 RMS(Cart)= 0.00063876 RMS(Int)= 0.00614328 Iteration 6 RMS(Cart)= 0.00034776 RMS(Int)= 0.00627910 Iteration 7 RMS(Cart)= 0.00018931 RMS(Int)= 0.00635421 Iteration 8 RMS(Cart)= 0.00010305 RMS(Int)= 0.00639542 Iteration 9 RMS(Cart)= 0.00005609 RMS(Int)= 0.00641795 Iteration 10 RMS(Cart)= 0.00003053 RMS(Int)= 0.00643025 Iteration 11 RMS(Cart)= 0.00001662 RMS(Int)= 0.00643695 Iteration 12 RMS(Cart)= 0.00000905 RMS(Int)= 0.00644060 Iteration 13 RMS(Cart)= 0.00000492 RMS(Int)= 0.00644258 Iteration 14 RMS(Cart)= 0.00000268 RMS(Int)= 0.00644366 Iteration 15 RMS(Cart)= 0.00000146 RMS(Int)= 0.00644425 Iteration 16 RMS(Cart)= 0.00000079 RMS(Int)= 0.00644457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.006659 -0.234330 0.038233 2 6 0 0.041596 0.274883 1.311174 3 6 0 1.347749 0.116390 2.035477 4 6 0 2.592833 0.284687 1.415668 5 6 0 2.541093 -0.159242 4.102007 6 6 0 3.726068 -0.018537 3.374625 7 7 0 3.764581 0.213718 2.057437 8 6 0 1.331507 -0.072412 3.422070 9 1 0 0.377345 -0.145422 3.934785 10 1 0 -0.893568 -0.245472 -0.421963 11 1 0 0.705008 -0.888419 -0.282934 12 8 0 -0.939226 0.773306 1.847074 13 1 0 2.649316 0.506993 0.350758 14 1 0 4.690567 -0.082654 3.875745 15 1 0 2.572649 -0.323490 5.174933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.371459 0.000000 3 C 2.431155 1.501922 0.000000 4 C 2.975736 2.553395 1.400972 0.000000 5 C 4.789912 3.771564 2.402205 2.723263 0.000000 6 C 5.001208 4.233114 2.732750 2.283347 1.397515 7 N 4.289512 3.797534 2.418891 1.337871 2.411698 8 C 3.637554 2.498072 1.399482 2.396688 1.390306 9 H 3.915154 2.678192 2.148859 3.382208 2.170244 10 H 1.011095 2.036926 3.345663 3.976551 5.680725 11 H 1.009293 2.081963 2.607257 2.797376 4.809430 12 O 2.276386 1.223775 2.386899 3.591699 4.250528 13 H 2.762403 2.788633 2.164469 1.089332 3.811489 14 H 6.057104 5.321446 3.821078 3.253829 2.162706 15 H 5.742642 4.657564 3.398537 3.808196 1.085883 6 7 8 9 10 6 C 0.000000 7 N 1.338061 0.000000 8 C 2.395637 2.804273 0.000000 9 H 3.397620 3.889317 1.085648 0.000000 10 H 5.983863 5.296852 4.444941 4.539436 0.000000 11 H 4.822990 4.006624 3.845182 4.295179 1.728628 12 O 4.972463 4.741645 2.889996 2.633620 2.487674 13 H 3.252590 2.059753 3.391945 4.293337 3.703421 14 H 1.088803 2.061924 3.389574 4.314083 7.048360 15 H 2.159741 3.380543 2.162406 2.527654 6.583767 11 12 13 14 15 11 H 0.000000 12 O 3.162557 0.000000 13 H 2.475697 3.897116 0.000000 14 H 5.816232 6.045059 4.115814 0.000000 15 H 5.796166 4.960934 4.895737 2.496291 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8764973 1.2083076 0.9600887 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0121425051 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.74D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.011734 0.019506 -0.008998 Rot= 0.999998 0.000637 0.000662 0.001916 Ang= 0.24 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.985417246 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001428802 0.003362851 -0.001367419 2 6 -0.003168158 -0.010138384 0.002576090 3 6 0.001387574 0.007940070 0.000863351 4 6 -0.000248634 -0.002923577 -0.001239999 5 6 -0.000174998 -0.000204760 0.000072141 6 6 0.000112489 0.000108728 0.000010174 7 7 0.000047339 0.000070911 -0.000046324 8 6 -0.000384297 -0.000652424 -0.000135470 9 1 0.000033345 0.000010850 0.000122948 10 1 -0.000006987 0.000094402 -0.000025351 11 1 0.000333024 0.000359516 -0.000025368 12 8 0.000861489 0.002240227 -0.000652331 13 1 -0.000182532 -0.000267250 -0.000156395 14 1 0.000006968 -0.000035456 0.000003022 15 1 -0.000045424 0.000034295 0.000000933 ------------------------------------------------------------------- Cartesian Forces: Max 0.010138384 RMS 0.002200166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004185186 RMS 0.000864881 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 9 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00516 0.01349 0.01552 0.01813 0.02152 Eigenvalues --- 0.02194 0.02365 0.02475 0.02516 0.03424 Eigenvalues --- 0.04075 0.10982 0.12795 0.15713 0.15821 Eigenvalues --- 0.16004 0.16074 0.21941 0.22577 0.23295 Eigenvalues --- 0.23623 0.24495 0.27971 0.32263 0.34962 Eigenvalues --- 0.35221 0.35297 0.35400 0.42013 0.43628 Eigenvalues --- 0.44578 0.45297 0.46218 0.48058 0.49431 Eigenvalues --- 0.56002 0.56512 0.910811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.30096752D-04 EMin= 5.16388654D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01281749 RMS(Int)= 0.00024478 Iteration 2 RMS(Cart)= 0.00030775 RMS(Int)= 0.00009592 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009592 Iteration 1 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000192 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59168 -0.00015 0.00000 -0.00113 -0.00113 2.59055 R2 1.91069 0.00002 0.00000 -0.00047 -0.00047 1.91022 R3 1.90729 0.00000 0.00000 -0.00047 -0.00047 1.90681 R4 2.83822 -0.00019 0.00000 0.00008 0.00008 2.83831 R5 2.31260 -0.00006 0.00000 -0.00030 -0.00030 2.31230 R6 2.64745 -0.00030 0.00000 -0.00007 -0.00007 2.64739 R7 2.64464 -0.00010 0.00000 -0.00104 -0.00103 2.64360 R8 2.52821 0.00005 0.00000 0.00038 0.00038 2.52859 R9 2.05854 0.00009 0.00000 0.00018 0.00018 2.05872 R10 2.64092 0.00034 0.00000 0.00090 0.00090 2.64182 R11 2.62730 -0.00008 0.00000 -0.00005 -0.00005 2.62725 R12 2.05202 -0.00001 0.00000 -0.00002 -0.00002 2.05201 R13 2.52857 0.00028 0.00000 0.00018 0.00018 2.52875 R14 2.05754 0.00001 0.00000 0.00001 0.00001 2.05755 R15 2.05158 0.00003 0.00000 0.00028 0.00028 2.05186 A1 2.03669 0.00010 0.00000 0.00756 0.00719 2.04388 A2 2.11571 -0.00012 0.00000 0.00497 0.00460 2.12031 A3 2.05339 0.00016 0.00000 0.00616 0.00576 2.05915 A4 2.01593 -0.00073 0.00000 -0.00300 -0.00321 2.01273 A5 2.13798 0.00082 0.00000 0.00376 0.00355 2.14152 A6 2.12798 0.00009 0.00000 0.00105 0.00084 2.12882 A7 2.14940 -0.00087 0.00000 -0.00512 -0.00515 2.14425 A8 2.07368 0.00029 0.00000 0.00361 0.00358 2.07726 A9 2.05427 0.00072 0.00000 0.00280 0.00278 2.05705 A10 2.16492 -0.00030 0.00000 -0.00108 -0.00108 2.16383 A11 2.09797 -0.00005 0.00000 -0.00054 -0.00055 2.09742 A12 2.02012 0.00036 0.00000 0.00169 0.00169 2.02181 A13 2.06788 -0.00004 0.00000 0.00031 0.00031 2.06819 A14 2.10002 0.00007 0.00000 0.00017 0.00017 2.10019 A15 2.11525 -0.00003 0.00000 -0.00048 -0.00048 2.11477 A16 2.15825 0.00012 0.00000 0.00075 0.00074 2.15899 A17 2.10091 -0.00007 0.00000 -0.00054 -0.00054 2.10037 A18 2.02394 -0.00005 0.00000 -0.00018 -0.00018 2.02376 A19 2.04453 -0.00010 0.00000 -0.00064 -0.00064 2.04389 A20 2.07474 -0.00036 0.00000 -0.00172 -0.00172 2.07302 A21 2.07966 0.00031 0.00000 0.00287 0.00287 2.08254 A22 2.12878 0.00006 0.00000 -0.00116 -0.00116 2.12763 D1 3.00825 0.00195 0.00000 0.04072 0.04081 3.04906 D2 -0.07966 -0.00184 0.00000 0.00315 0.00319 -0.07647 D3 0.28888 0.00154 0.00000 -0.00916 -0.00920 0.27968 D4 -2.79904 -0.00225 0.00000 -0.04673 -0.04682 -2.84586 D5 0.69813 -0.00419 0.00000 0.00000 0.00001 0.69814 D6 -2.56211 -0.00268 0.00000 0.01320 0.01319 -2.54892 D7 -2.49680 -0.00039 0.00000 0.03743 0.03741 -2.45939 D8 0.52614 0.00111 0.00000 0.05063 0.05060 0.57674 D9 3.08086 0.00075 0.00000 0.00548 0.00545 3.08631 D10 -0.03928 0.00067 0.00000 0.00168 0.00166 -0.03761 D11 0.05668 -0.00071 0.00000 -0.00764 -0.00765 0.04903 D12 -3.06346 -0.00079 0.00000 -0.01144 -0.01144 -3.07489 D13 -3.09182 -0.00069 0.00000 -0.00517 -0.00521 -3.09703 D14 0.04844 -0.00079 0.00000 -0.00672 -0.00676 0.04168 D15 -0.06239 0.00062 0.00000 0.00675 0.00676 -0.05563 D16 3.07786 0.00053 0.00000 0.00521 0.00522 3.08308 D17 -0.01317 0.00031 0.00000 0.00341 0.00340 -0.00977 D18 3.10784 0.00039 0.00000 0.00703 0.00701 3.11485 D19 0.01604 -0.00024 0.00000 -0.00230 -0.00230 0.01375 D20 -3.13998 0.00001 0.00000 -0.00027 -0.00027 -3.14025 D21 -3.11610 -0.00025 0.00000 -0.00211 -0.00211 -3.11821 D22 0.01106 0.00000 0.00000 -0.00008 -0.00008 0.01098 D23 0.02913 -0.00021 0.00000 -0.00225 -0.00225 0.02688 D24 -3.11109 -0.00011 0.00000 -0.00066 -0.00067 -3.11176 D25 -3.12200 -0.00020 0.00000 -0.00244 -0.00244 -3.12444 D26 0.02097 -0.00010 0.00000 -0.00085 -0.00085 0.02012 D27 -0.02437 0.00019 0.00000 0.00179 0.00179 -0.02258 D28 3.13108 -0.00005 0.00000 -0.00016 -0.00016 3.13092 Item Value Threshold Converged? Maximum Force 0.001516 0.000450 NO RMS Force 0.000399 0.000300 NO Maximum Displacement 0.056492 0.001800 NO RMS Displacement 0.012915 0.001200 NO Predicted change in Energy=-1.161874D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.008946 -0.248952 0.046650 2 6 0 0.037124 0.269360 1.315438 3 6 0 1.342978 0.118684 2.042037 4 6 0 2.584908 0.287656 1.416192 5 6 0 2.542586 -0.162695 4.102167 6 6 0 3.724977 -0.015522 3.370955 7 7 0 3.759211 0.218889 2.053937 8 6 0 1.330194 -0.077599 3.427074 9 1 0 0.378691 -0.156340 3.944176 10 1 0 -0.878950 -0.236473 -0.436356 11 1 0 0.713096 -0.896788 -0.273735 12 8 0 -0.934577 0.803200 1.833172 13 1 0 2.635664 0.504952 0.349865 14 1 0 4.691136 -0.078015 3.869089 15 1 0 2.578193 -0.330357 5.174429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.370862 0.000000 3 C 2.428243 1.501966 0.000000 4 C 2.966341 2.549841 1.400937 0.000000 5 C 4.782676 3.772249 2.400493 2.723796 0.000000 6 C 4.991431 4.231615 2.730926 2.283150 1.397991 7 N 4.279318 3.794978 2.418339 1.338071 2.412681 8 C 3.633501 2.500284 1.398935 2.398200 1.390282 9 H 3.916121 2.684801 2.150261 3.384558 2.169664 10 H 1.010846 2.040549 3.347467 3.962949 5.684236 11 H 1.009042 2.083820 2.605903 2.786116 4.799421 12 O 2.277921 1.223617 2.387351 3.581402 4.262857 13 H 2.749538 2.782129 2.164183 1.089425 3.812372 14 H 6.046749 5.319928 3.819290 3.253708 2.162814 15 H 5.736007 4.659239 3.396951 3.808718 1.085875 6 7 8 9 10 6 C 0.000000 7 N 1.338155 0.000000 8 C 2.396245 2.805981 0.000000 9 H 3.397947 3.891236 1.085797 0.000000 10 H 5.978343 5.284075 4.453275 4.558196 0.000000 11 H 4.809556 3.992694 3.840295 4.295447 1.731205 12 O 4.974588 4.735166 2.906117 2.664907 2.496953 13 H 3.253380 2.061080 3.393056 4.295382 3.677006 14 H 1.088809 2.061896 3.389883 4.313810 7.041863 15 H 2.160267 3.381412 2.162091 2.526186 6.591022 11 12 13 14 15 11 H 0.000000 12 O 3.169202 0.000000 13 H 2.459679 3.877599 0.000000 14 H 5.801568 6.047326 4.117008 0.000000 15 H 5.786357 4.978806 4.896679 2.496421 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8706623 1.2080252 0.9623212 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0376452595 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.73D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.002933 -0.000622 0.000619 Rot= 0.999998 0.001392 -0.000019 0.001191 Ang= 0.21 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.985538252 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000832140 0.002663736 -0.000752521 2 6 -0.001368890 -0.005219074 0.000794838 3 6 0.000561928 0.005498623 0.000397957 4 6 -0.000049988 -0.003055201 -0.000701167 5 6 0.000134226 -0.000031784 0.000019482 6 6 -0.000015289 0.000093863 0.000189708 7 7 -0.000187736 0.000077119 0.000000313 8 6 -0.000025575 -0.000128256 0.000115116 9 1 0.000028295 0.000011684 -0.000049060 10 1 -0.000116910 -0.000098792 0.000033098 11 1 0.000083351 0.000085255 0.000025844 12 8 0.000150578 0.000163868 -0.000139942 13 1 -0.000068842 -0.000013316 0.000063045 14 1 -0.000000963 -0.000027833 0.000005258 15 1 0.000043675 -0.000019893 -0.000001969 ------------------------------------------------------------------- Cartesian Forces: Max 0.005498623 RMS 0.001324100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002973986 RMS 0.000554169 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 9 out of 73 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= -1.21D-04 DEPred=-1.16D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 9.35D-02 DXNew= 5.2085D-01 2.8045D-01 Trust test= 1.04D+00 RLast= 9.35D-02 DXMaxT set to 3.10D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00505 0.01378 0.01541 0.01790 0.02152 Eigenvalues --- 0.02192 0.02366 0.02457 0.02513 0.03446 Eigenvalues --- 0.03910 0.10972 0.12792 0.15716 0.15822 Eigenvalues --- 0.16007 0.16073 0.21951 0.22608 0.23283 Eigenvalues --- 0.23678 0.24484 0.28013 0.32482 0.34962 Eigenvalues --- 0.35286 0.35321 0.35400 0.42001 0.43624 Eigenvalues --- 0.44579 0.45336 0.46219 0.47999 0.49441 Eigenvalues --- 0.55978 0.56510 0.910891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.20979026D-06 EMin= 5.05171793D-03 Quartic linear search produced a step of 0.05641. Iteration 1 RMS(Cart)= 0.00258187 RMS(Int)= 0.00000914 Iteration 2 RMS(Cart)= 0.00000797 RMS(Int)= 0.00000618 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000618 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59055 -0.00038 -0.00006 -0.00136 -0.00142 2.58913 R2 1.91022 0.00009 -0.00003 0.00019 0.00016 1.91039 R3 1.90681 -0.00001 -0.00003 0.00000 -0.00003 1.90679 R4 2.83831 0.00014 0.00000 0.00065 0.00065 2.83896 R5 2.31230 -0.00011 -0.00002 -0.00005 -0.00006 2.31224 R6 2.64739 -0.00031 0.00000 -0.00089 -0.00089 2.64650 R7 2.64360 0.00018 -0.00006 0.00043 0.00037 2.64397 R8 2.52859 -0.00003 0.00002 -0.00011 -0.00009 2.52850 R9 2.05872 -0.00007 0.00001 -0.00020 -0.00019 2.05853 R10 2.64182 -0.00013 0.00005 -0.00038 -0.00033 2.64149 R11 2.62725 0.00011 0.00000 0.00025 0.00025 2.62750 R12 2.05201 0.00000 0.00000 0.00001 0.00001 2.05201 R13 2.52875 0.00011 0.00001 0.00022 0.00023 2.52897 R14 2.05755 0.00000 0.00000 0.00002 0.00002 2.05757 R15 2.05186 -0.00005 0.00002 -0.00016 -0.00014 2.05172 A1 2.04388 -0.00001 0.00041 0.00020 0.00058 2.04446 A2 2.12031 -0.00007 0.00026 -0.00046 -0.00022 2.12009 A3 2.05915 0.00006 0.00032 0.00097 0.00126 2.06041 A4 2.01273 0.00008 -0.00018 0.00071 0.00051 2.01324 A5 2.14152 -0.00002 0.00020 -0.00026 -0.00007 2.14145 A6 2.12882 -0.00003 0.00005 -0.00046 -0.00042 2.12840 A7 2.14425 0.00001 -0.00029 0.00043 0.00014 2.14439 A8 2.07726 0.00003 0.00020 -0.00010 0.00010 2.07736 A9 2.05705 0.00006 0.00016 -0.00009 0.00006 2.05711 A10 2.16383 -0.00008 -0.00006 -0.00010 -0.00017 2.16366 A11 2.09742 -0.00003 -0.00003 -0.00029 -0.00032 2.09710 A12 2.02181 0.00011 0.00010 0.00034 0.00043 2.02224 A13 2.06819 -0.00007 0.00002 -0.00024 -0.00022 2.06797 A14 2.10019 -0.00001 0.00001 -0.00015 -0.00014 2.10005 A15 2.11477 0.00008 -0.00003 0.00038 0.00036 2.11513 A16 2.15899 -0.00005 0.00004 -0.00032 -0.00028 2.15871 A17 2.10037 0.00001 -0.00003 0.00011 0.00008 2.10045 A18 2.02376 0.00004 -0.00001 0.00023 0.00022 2.02398 A19 2.04389 0.00015 -0.00004 0.00060 0.00056 2.04444 A20 2.07302 0.00002 -0.00010 0.00036 0.00026 2.07328 A21 2.08254 -0.00004 0.00016 -0.00046 -0.00030 2.08224 A22 2.12763 0.00002 -0.00007 0.00010 0.00003 2.12766 D1 3.04906 0.00075 0.00230 -0.00692 -0.00462 3.04445 D2 -0.07647 -0.00097 0.00018 -0.00621 -0.00603 -0.08250 D3 0.27968 0.00078 -0.00052 -0.00925 -0.00977 0.26991 D4 -2.84586 -0.00094 -0.00264 -0.00853 -0.01118 -2.85704 D5 0.69814 -0.00297 0.00000 0.00000 0.00000 0.69813 D6 -2.54892 -0.00188 0.00074 0.00273 0.00347 -2.54545 D7 -2.45939 -0.00127 0.00211 -0.00071 0.00140 -2.45798 D8 0.57674 -0.00018 0.00285 0.00203 0.00488 0.58162 D9 3.08631 0.00048 0.00031 -0.00296 -0.00266 3.08366 D10 -0.03761 0.00061 0.00009 0.00067 0.00076 -0.03686 D11 0.04903 -0.00059 -0.00043 -0.00566 -0.00609 0.04294 D12 -3.07489 -0.00047 -0.00065 -0.00204 -0.00268 -3.07758 D13 -3.09703 -0.00052 -0.00029 0.00048 0.00018 -3.09685 D14 0.04168 -0.00059 -0.00038 -0.00016 -0.00054 0.04114 D15 -0.05563 0.00051 0.00038 0.00311 0.00349 -0.05214 D16 3.08308 0.00044 0.00029 0.00247 0.00276 3.08584 D17 -0.00977 0.00027 0.00019 0.00361 0.00381 -0.00596 D18 3.11485 0.00014 0.00040 0.00012 0.00052 3.11537 D19 0.01375 -0.00018 -0.00013 -0.00314 -0.00327 0.01048 D20 -3.14025 0.00002 -0.00002 -0.00089 -0.00091 -3.14116 D21 -3.11821 -0.00021 -0.00012 -0.00242 -0.00254 -3.12075 D22 0.01098 -0.00002 0.00000 -0.00017 -0.00018 0.01080 D23 0.02688 -0.00017 -0.00013 0.00092 0.00080 0.02767 D24 -3.11176 -0.00009 -0.00004 0.00158 0.00155 -3.11021 D25 -3.12444 -0.00013 -0.00014 0.00019 0.00006 -3.12438 D26 0.02012 -0.00005 -0.00005 0.00086 0.00081 0.02092 D27 -0.02258 0.00013 0.00010 0.00090 0.00100 -0.02158 D28 3.13092 -0.00006 -0.00001 -0.00125 -0.00126 3.12966 Item Value Threshold Converged? Maximum Force 0.000379 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.008624 0.001800 NO RMS Displacement 0.002582 0.001200 NO Predicted change in Energy=-3.467691D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.007543 -0.249521 0.047602 2 6 0 0.037153 0.270494 1.314845 3 6 0 1.343215 0.119496 2.041718 4 6 0 2.584942 0.285785 1.415807 5 6 0 2.542632 -0.163756 4.102249 6 6 0 3.724893 -0.013911 3.371707 7 7 0 3.758882 0.219551 2.054391 8 6 0 1.330351 -0.078575 3.426698 9 1 0 0.378728 -0.157890 3.943337 10 1 0 -0.881330 -0.240582 -0.433865 11 1 0 0.715349 -0.892384 -0.274694 12 8 0 -0.933108 0.807764 1.831655 13 1 0 2.635605 0.501819 0.349320 14 1 0 4.691027 -0.075494 3.870023 15 1 0 2.578294 -0.332798 5.174297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.370109 0.000000 3 C 2.428310 1.502312 0.000000 4 C 2.966736 2.549835 1.400466 0.000000 5 C 4.782697 3.773011 2.400962 2.724123 0.000000 6 C 4.992381 4.232138 2.731128 2.283604 1.397815 7 N 4.280161 3.794838 2.417772 1.338026 2.412449 8 C 3.632813 2.500826 1.399131 2.398008 1.390414 9 H 3.914451 2.684987 2.150194 3.384175 2.169739 10 H 1.010933 2.040293 3.347650 3.964012 5.683814 11 H 1.009028 2.082996 2.604589 2.782311 4.798697 12 O 2.277174 1.223584 2.387359 3.580792 4.263826 13 H 2.749955 2.781673 2.163482 1.089327 3.812625 14 H 6.047827 5.320450 3.819499 3.254120 2.162711 15 H 5.735738 4.660120 3.397505 3.809059 1.085879 6 7 8 9 10 6 C 0.000000 7 N 1.338275 0.000000 8 C 2.396046 2.805329 0.000000 9 H 3.397692 3.890505 1.085723 0.000000 10 H 5.979217 5.285330 4.452159 4.555709 0.000000 11 H 4.808878 3.990505 3.839377 4.294716 1.731925 12 O 4.974322 4.733960 2.907405 2.666946 2.496856 13 H 3.253820 2.061237 3.392757 4.294843 3.678772 14 H 1.088819 2.062151 3.389792 4.313710 7.042859 15 H 2.160025 3.381226 2.162427 2.526647 6.590066 11 12 13 14 15 11 H 0.000000 12 O 3.169325 0.000000 13 H 2.453687 3.876420 0.000000 14 H 5.801035 6.046982 4.117451 0.000000 15 H 5.785776 4.980369 4.896966 2.496192 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8720080 1.2076162 0.9624516 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0480604260 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.72D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.000137 0.001171 -0.000260 Rot= 1.000000 0.000174 0.000026 0.000286 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.985540546 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000870035 0.002338579 -0.001078761 2 6 -0.001189525 -0.004723285 0.001168138 3 6 0.000237208 0.005027265 0.000582975 4 6 0.000125578 -0.002607213 -0.000566824 5 6 -0.000039245 0.000043626 -0.000006678 6 6 0.000001349 -0.000064878 -0.000091455 7 7 0.000020635 -0.000069209 0.000013024 8 6 -0.000011915 0.000032182 0.000024115 9 1 -0.000006808 0.000010312 0.000001489 10 1 0.000037626 0.000004438 -0.000019244 11 1 -0.000058149 -0.000035604 -0.000017127 12 8 -0.000012558 0.000012883 0.000031901 13 1 0.000031177 -0.000008115 -0.000023146 14 1 -0.000001125 0.000042062 -0.000016951 15 1 -0.000004283 -0.000003043 -0.000001456 ------------------------------------------------------------------- Cartesian Forces: Max 0.005027265 RMS 0.001204785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002872700 RMS 0.000529301 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 9 out of 73 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= -2.29D-06 DEPred=-3.47D-06 R= 6.62D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 5.2085D-01 6.2514D-02 Trust test= 6.62D-01 RLast= 2.08D-02 DXMaxT set to 3.10D-01 ITU= 1 1 0 Eigenvalues --- 0.00547 0.01360 0.01741 0.01804 0.02152 Eigenvalues --- 0.02195 0.02367 0.02507 0.02533 0.03602 Eigenvalues --- 0.03627 0.11059 0.12800 0.15716 0.15921 Eigenvalues --- 0.15995 0.16072 0.21948 0.22627 0.23353 Eigenvalues --- 0.23825 0.24476 0.28013 0.32400 0.34965 Eigenvalues --- 0.35292 0.35373 0.35399 0.42059 0.43682 Eigenvalues --- 0.44766 0.45713 0.46223 0.48423 0.49442 Eigenvalues --- 0.56217 0.56677 0.911251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.71592305D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.74737 0.25263 Iteration 1 RMS(Cart)= 0.00091863 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58913 0.00013 0.00036 0.00008 0.00044 2.58957 R2 1.91039 -0.00002 -0.00004 0.00004 0.00000 1.91038 R3 1.90679 -0.00001 0.00001 0.00003 0.00003 1.90682 R4 2.83896 0.00003 -0.00016 0.00016 0.00000 2.83896 R5 2.31224 0.00003 0.00002 -0.00002 0.00000 2.31224 R6 2.64650 0.00008 0.00023 -0.00003 0.00019 2.64669 R7 2.64397 -0.00004 -0.00009 0.00011 0.00001 2.64399 R8 2.52850 -0.00004 0.00002 -0.00007 -0.00005 2.52845 R9 2.05853 0.00002 0.00005 0.00000 0.00004 2.05857 R10 2.64149 0.00006 0.00008 -0.00002 0.00006 2.64155 R11 2.62750 -0.00003 -0.00006 0.00004 -0.00003 2.62748 R12 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R13 2.52897 -0.00006 -0.00006 -0.00005 -0.00010 2.52887 R14 2.05757 -0.00001 0.00000 -0.00002 -0.00003 2.05754 R15 2.05172 0.00001 0.00004 -0.00003 0.00001 2.05173 A1 2.04446 0.00001 -0.00015 -0.00017 -0.00032 2.04414 A2 2.12009 0.00004 0.00006 -0.00027 -0.00022 2.11987 A3 2.06041 -0.00005 -0.00032 -0.00042 -0.00074 2.05968 A4 2.01324 0.00001 -0.00013 -0.00002 -0.00015 2.01309 A5 2.14145 0.00005 0.00002 0.00011 0.00013 2.14158 A6 2.12840 -0.00004 0.00011 -0.00007 0.00004 2.12843 A7 2.14439 0.00006 -0.00004 0.00012 0.00008 2.14447 A8 2.07736 -0.00004 -0.00003 -0.00007 -0.00009 2.07727 A9 2.05711 0.00007 -0.00002 -0.00002 -0.00003 2.05708 A10 2.16366 -0.00001 0.00004 -0.00001 0.00003 2.16370 A11 2.09710 0.00004 0.00008 -0.00004 0.00004 2.09714 A12 2.02224 -0.00002 -0.00011 0.00006 -0.00005 2.02219 A13 2.06797 0.00002 0.00006 -0.00002 0.00004 2.06800 A14 2.10005 0.00000 0.00004 -0.00005 -0.00001 2.10004 A15 2.11513 -0.00001 -0.00009 0.00007 -0.00002 2.11511 A16 2.15871 0.00005 0.00007 0.00000 0.00008 2.15879 A17 2.10045 0.00000 -0.00002 0.00007 0.00005 2.10051 A18 2.02398 -0.00004 -0.00006 -0.00008 -0.00014 2.02384 A19 2.04444 -0.00003 -0.00014 0.00005 -0.00009 2.04436 A20 2.07328 -0.00006 -0.00007 -0.00002 -0.00008 2.07320 A21 2.08224 0.00003 0.00007 -0.00005 0.00003 2.08226 A22 2.12766 0.00004 -0.00001 0.00006 0.00006 2.12772 D1 3.04445 0.00083 0.00117 -0.00049 0.00068 3.04512 D2 -0.08250 -0.00077 0.00152 -0.00168 -0.00015 -0.08266 D3 0.26991 0.00083 0.00247 0.00220 0.00467 0.27458 D4 -2.85704 -0.00077 0.00282 0.00101 0.00384 -2.85320 D5 0.69813 -0.00287 0.00000 0.00000 0.00000 0.69813 D6 -2.54545 -0.00186 -0.00088 0.00035 -0.00053 -2.54598 D7 -2.45798 -0.00128 -0.00035 0.00118 0.00082 -2.45716 D8 0.58162 -0.00027 -0.00123 0.00153 0.00029 0.58192 D9 3.08366 0.00057 0.00067 0.00079 0.00146 3.08512 D10 -0.03686 0.00056 -0.00019 0.00017 -0.00002 -0.03688 D11 0.04294 -0.00043 0.00154 0.00045 0.00199 0.04492 D12 -3.07758 -0.00043 0.00068 -0.00017 0.00050 -3.07707 D13 -3.09685 -0.00053 -0.00005 -0.00050 -0.00055 -3.09739 D14 0.04114 -0.00059 0.00014 -0.00045 -0.00032 0.04082 D15 -0.05214 0.00043 -0.00088 -0.00016 -0.00104 -0.05318 D16 3.08584 0.00037 -0.00070 -0.00011 -0.00081 3.08503 D17 -0.00596 0.00016 -0.00096 -0.00040 -0.00136 -0.00732 D18 3.11537 0.00016 -0.00013 0.00020 0.00006 3.11544 D19 0.01048 -0.00009 0.00083 0.00019 0.00102 0.01150 D20 -3.14116 0.00001 0.00023 -0.00011 0.00012 -3.14104 D21 -3.12075 -0.00015 0.00064 -0.00013 0.00051 -3.12023 D22 0.01080 -0.00006 0.00005 -0.00043 -0.00039 0.01041 D23 0.02767 -0.00019 -0.00020 -0.00014 -0.00034 0.02734 D24 -3.11021 -0.00013 -0.00039 -0.00018 -0.00057 -3.11078 D25 -3.12438 -0.00013 -0.00001 0.00019 0.00017 -3.12421 D26 0.02092 -0.00007 -0.00020 0.00014 -0.00006 0.02086 D27 -0.02158 0.00011 -0.00025 0.00007 -0.00018 -0.02176 D28 3.12966 0.00001 0.00032 0.00036 0.00068 3.13034 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.004494 0.001800 NO RMS Displacement 0.000918 0.001200 YES Predicted change in Energy=-4.413564D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.008044 -0.249398 0.047228 2 6 0 0.037096 0.270251 1.314886 3 6 0 1.343217 0.119733 2.041749 4 6 0 2.585013 0.287019 1.416011 5 6 0 2.542617 -0.163674 4.102194 6 6 0 3.724912 -0.014502 3.371508 7 7 0 3.758981 0.219614 2.054367 8 6 0 1.330310 -0.078282 3.426743 9 1 0 0.378680 -0.157597 3.943380 10 1 0 -0.880757 -0.240175 -0.434364 11 1 0 0.714230 -0.894762 -0.273678 12 8 0 -0.933274 0.807470 1.831540 13 1 0 2.635723 0.503515 0.349597 14 1 0 4.691073 -0.076374 3.869706 15 1 0 2.578311 -0.332837 5.174221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.370342 0.000000 3 C 2.428387 1.502311 0.000000 4 C 2.966831 2.549979 1.400568 0.000000 5 C 4.782694 3.772931 2.400898 2.724059 0.000000 6 C 4.992106 4.232111 2.731071 2.283473 1.397847 7 N 4.279967 3.794974 2.417861 1.337999 2.412477 8 C 3.633014 2.500764 1.399137 2.398076 1.390400 9 H 3.914818 2.684905 2.150220 3.384255 2.169765 10 H 1.010931 2.040309 3.347645 3.964011 5.683810 11 H 1.009046 2.083099 2.605000 2.784149 4.798515 12 O 2.277459 1.223582 2.387380 3.580765 4.263896 13 H 2.750091 2.781916 2.163617 1.089349 3.812584 14 H 6.047482 5.320410 3.819427 3.253945 2.162761 15 H 5.735791 4.660039 3.397449 3.808990 1.085879 6 7 8 9 10 6 C 0.000000 7 N 1.338219 0.000000 8 C 2.396087 2.805459 0.000000 9 H 3.397761 3.890642 1.085728 0.000000 10 H 5.978944 5.285107 4.452322 4.556056 0.000000 11 H 4.808996 3.991509 3.839181 4.294134 1.731556 12 O 4.974519 4.734183 2.907412 2.666918 2.496925 13 H 3.253709 2.061202 3.392848 4.294950 3.678763 14 H 1.088806 2.062004 3.389830 4.313788 7.042524 15 H 2.160048 3.381224 2.162403 2.526669 6.590141 11 12 13 14 15 11 H 0.000000 12 O 3.169196 0.000000 13 H 2.456784 3.876375 0.000000 14 H 5.801093 6.047197 4.117269 0.000000 15 H 5.785341 4.980468 4.896916 2.496257 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8715938 1.2076113 0.9624387 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0403911835 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.72D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.000241 0.000288 -0.000218 Rot= 1.000000 -0.000051 0.000019 -0.000042 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.985540990 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000835010 0.002373711 -0.000987769 2 6 -0.001141495 -0.004694413 0.001054329 3 6 0.000261261 0.005094352 0.000591197 4 6 0.000049110 -0.002781056 -0.000650234 5 6 -0.000013394 0.000009994 -0.000002201 6 6 0.000004834 0.000002245 -0.000013445 7 7 -0.000002881 0.000006646 0.000007315 8 6 0.000007501 -0.000001423 0.000003630 9 1 -0.000002364 0.000004420 0.000000765 10 1 -0.000001195 -0.000009448 0.000003158 11 1 -0.000011303 -0.000001654 0.000002334 12 8 0.000007532 -0.000009845 -0.000008226 13 1 0.000006267 -0.000000539 -0.000000465 14 1 0.000001271 0.000004223 -0.000000215 15 1 -0.000000154 0.000002785 -0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.005094352 RMS 0.001213722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002875204 RMS 0.000528658 Search for a local minimum. Step number 4 out of a maximum of 75 on scan point 9 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.43D-07 DEPred=-4.41D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 7.20D-03 DXMaxT set to 3.10D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00508 0.01390 0.01747 0.01827 0.02153 Eigenvalues --- 0.02199 0.02363 0.02502 0.02552 0.03662 Eigenvalues --- 0.03914 0.11054 0.12785 0.15671 0.15848 Eigenvalues --- 0.15989 0.16074 0.21924 0.22315 0.23374 Eigenvalues --- 0.23717 0.24479 0.28028 0.32197 0.34967 Eigenvalues --- 0.35290 0.35342 0.35406 0.41969 0.43729 Eigenvalues --- 0.44758 0.45558 0.46217 0.48303 0.49437 Eigenvalues --- 0.55962 0.56521 0.912361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.78193658D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99648 0.00040 0.00312 Iteration 1 RMS(Cart)= 0.00014411 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58957 -0.00001 0.00000 0.00002 0.00002 2.58959 R2 1.91038 0.00000 0.00000 0.00001 0.00001 1.91039 R3 1.90682 -0.00001 0.00000 0.00000 0.00000 1.90682 R4 2.83896 0.00001 0.00000 0.00001 0.00001 2.83896 R5 2.31224 -0.00001 0.00000 -0.00001 -0.00001 2.31222 R6 2.64669 -0.00001 0.00000 0.00001 0.00002 2.64671 R7 2.64399 -0.00002 0.00000 0.00001 0.00000 2.64399 R8 2.52845 0.00000 0.00000 -0.00001 -0.00001 2.52844 R9 2.05857 0.00000 0.00000 0.00000 0.00000 2.05858 R10 2.64155 0.00002 0.00000 0.00001 0.00001 2.64156 R11 2.62748 -0.00001 0.00000 -0.00002 -0.00002 2.62745 R12 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R13 2.52887 0.00001 0.00000 -0.00002 -0.00002 2.52885 R14 2.05754 0.00000 0.00000 0.00000 0.00000 2.05755 R15 2.05173 0.00000 0.00000 0.00001 0.00001 2.05173 A1 2.04414 0.00000 0.00000 -0.00012 -0.00012 2.04402 A2 2.11987 0.00001 0.00000 -0.00007 -0.00007 2.11980 A3 2.05968 0.00000 0.00000 -0.00012 -0.00012 2.05955 A4 2.01309 0.00001 0.00000 0.00002 0.00002 2.01311 A5 2.14158 0.00001 0.00000 -0.00002 -0.00002 2.14155 A6 2.12843 -0.00001 0.00000 0.00000 0.00000 2.12844 A7 2.14447 0.00002 0.00000 0.00008 0.00008 2.14455 A8 2.07727 -0.00001 0.00000 -0.00008 -0.00008 2.07719 A9 2.05708 0.00008 0.00000 0.00000 0.00000 2.05707 A10 2.16370 -0.00004 0.00000 0.00000 0.00000 2.16369 A11 2.09714 0.00002 0.00000 0.00003 0.00003 2.09718 A12 2.02219 0.00001 0.00000 -0.00003 -0.00003 2.02216 A13 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 A14 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A15 2.11511 0.00000 0.00000 0.00000 0.00000 2.11510 A16 2.15879 0.00002 0.00000 0.00000 0.00000 2.15879 A17 2.10051 -0.00001 0.00000 0.00001 0.00001 2.10051 A18 2.02384 -0.00001 0.00000 -0.00001 -0.00001 2.02384 A19 2.04436 0.00000 0.00000 0.00001 0.00000 2.04436 A20 2.07320 -0.00004 0.00000 0.00000 0.00000 2.07320 A21 2.08226 0.00002 0.00000 -0.00002 -0.00002 2.08225 A22 2.12772 0.00002 0.00000 0.00001 0.00001 2.12773 D1 3.04512 0.00079 0.00001 -0.00043 -0.00042 3.04471 D2 -0.08266 -0.00079 0.00002 -0.00042 -0.00040 -0.08306 D3 0.27458 0.00079 0.00001 0.00052 0.00053 0.27511 D4 -2.85320 -0.00079 0.00002 0.00052 0.00054 -2.85266 D5 0.69813 -0.00288 0.00000 0.00000 0.00000 0.69813 D6 -2.54598 -0.00185 -0.00001 -0.00009 -0.00009 -2.54607 D7 -2.45716 -0.00131 -0.00001 -0.00001 -0.00001 -2.45717 D8 0.58192 -0.00029 -0.00002 -0.00009 -0.00011 0.58181 D9 3.08512 0.00052 0.00000 -0.00017 -0.00017 3.08495 D10 -0.03688 0.00058 0.00000 -0.00006 -0.00007 -0.03694 D11 0.04492 -0.00049 0.00001 -0.00008 -0.00007 0.04485 D12 -3.07707 -0.00043 0.00001 0.00002 0.00003 -3.07704 D13 -3.09739 -0.00051 0.00000 0.00010 0.00010 -3.09729 D14 0.04082 -0.00058 0.00000 0.00004 0.00005 0.04087 D15 -0.05318 0.00046 -0.00001 0.00003 0.00002 -0.05316 D16 3.08503 0.00039 -0.00001 -0.00003 -0.00004 3.08500 D17 -0.00732 0.00020 -0.00001 0.00010 0.00010 -0.00723 D18 3.11544 0.00015 0.00000 0.00000 0.00000 3.11544 D19 0.01150 -0.00012 0.00001 0.00002 0.00002 0.01152 D20 -3.14104 0.00002 0.00000 -0.00004 -0.00003 -3.14107 D21 -3.12023 -0.00017 0.00001 -0.00003 -0.00002 -3.12025 D22 0.01041 -0.00003 0.00000 -0.00008 -0.00008 0.01034 D23 0.02734 -0.00018 0.00000 0.00000 0.00000 0.02734 D24 -3.11078 -0.00011 0.00000 0.00006 0.00006 -3.11072 D25 -3.12421 -0.00013 0.00000 0.00005 0.00005 -3.12416 D26 0.02086 -0.00006 0.00000 0.00011 0.00011 0.02096 D27 -0.02176 0.00011 0.00000 -0.00007 -0.00007 -0.02183 D28 3.13034 -0.00002 0.00000 -0.00002 -0.00002 3.13032 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000508 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-1.431702D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3703 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0109 -DE/DX = 0.0 ! ! R3 R(1,11) 1.009 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5023 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2236 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4006 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3991 -DE/DX = 0.0 ! ! R8 R(4,7) 1.338 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0893 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3978 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3904 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3382 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,10) 117.1207 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.4595 -DE/DX = 0.0 ! ! A3 A(10,1,11) 118.0107 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.3416 -DE/DX = 0.0 ! ! A5 A(1,2,12) 122.7032 -DE/DX = 0.0 ! ! A6 A(3,2,12) 121.9503 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.869 -DE/DX = 0.0 ! ! A8 A(2,3,8) 119.0189 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.8619 -DE/DX = 0.0001 ! ! A10 A(3,4,7) 123.9707 -DE/DX = 0.0 ! ! A11 A(3,4,13) 120.1575 -DE/DX = 0.0 ! ! A12 A(7,4,13) 115.863 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.4877 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.3232 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.1867 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.6895 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.3501 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.9577 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.133 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.7856 -DE/DX = 0.0 ! ! A21 A(3,8,9) 119.305 -DE/DX = 0.0 ! ! A22 A(5,8,9) 121.9091 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 174.4727 -DE/DX = 0.0008 ! ! D2 D(10,1,2,12) -4.7358 -DE/DX = -0.0008 ! ! D3 D(11,1,2,3) 15.7322 -DE/DX = 0.0008 ! ! D4 D(11,1,2,12) -163.4763 -DE/DX = -0.0008 ! ! D5 D(1,2,3,4) 40.0 -DE/DX = -0.0029 ! ! D6 D(1,2,3,8) -145.8738 -DE/DX = -0.0019 ! ! D7 D(12,2,3,4) -140.7849 -DE/DX = -0.0013 ! ! D8 D(12,2,3,8) 33.3413 -DE/DX = -0.0003 ! ! D9 D(2,3,4,7) 176.7642 -DE/DX = 0.0005 ! ! D10 D(2,3,4,13) -2.1129 -DE/DX = 0.0006 ! ! D11 D(8,3,4,7) 2.574 -DE/DX = -0.0005 ! ! D12 D(8,3,4,13) -176.3032 -DE/DX = -0.0004 ! ! D13 D(2,3,8,5) -177.4675 -DE/DX = -0.0005 ! ! D14 D(2,3,8,9) 2.3388 -DE/DX = -0.0006 ! ! D15 D(4,3,8,5) -3.0469 -DE/DX = 0.0005 ! ! D16 D(4,3,8,9) 176.7594 -DE/DX = 0.0004 ! ! D17 D(3,4,7,6) -0.4196 -DE/DX = 0.0002 ! ! D18 D(13,4,7,6) 178.5015 -DE/DX = 0.0001 ! ! D19 D(8,5,6,7) 0.6587 -DE/DX = -0.0001 ! ! D20 D(8,5,6,14) -179.9683 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) -178.7763 -DE/DX = -0.0002 ! ! D22 D(15,5,6,14) 0.5967 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) 1.5662 -DE/DX = -0.0002 ! ! D24 D(6,5,8,9) -178.2348 -DE/DX = -0.0001 ! ! D25 D(15,5,8,3) -179.0039 -DE/DX = -0.0001 ! ! D26 D(15,5,8,9) 1.1951 -DE/DX = -0.0001 ! ! D27 D(5,6,7,4) -1.2467 -DE/DX = 0.0001 ! ! D28 D(14,6,7,4) 179.355 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01341146 RMS(Int)= 0.00798992 Iteration 2 RMS(Cart)= 0.00018569 RMS(Int)= 0.00798918 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00798918 Iteration 1 RMS(Cart)= 0.00732899 RMS(Int)= 0.00435144 Iteration 2 RMS(Cart)= 0.00399924 RMS(Int)= 0.00486093 Iteration 3 RMS(Cart)= 0.00217992 RMS(Int)= 0.00548953 Iteration 4 RMS(Cart)= 0.00118752 RMS(Int)= 0.00590328 Iteration 5 RMS(Cart)= 0.00064669 RMS(Int)= 0.00614509 Iteration 6 RMS(Cart)= 0.00035210 RMS(Int)= 0.00628101 Iteration 7 RMS(Cart)= 0.00019169 RMS(Int)= 0.00635618 Iteration 8 RMS(Cart)= 0.00010435 RMS(Int)= 0.00639743 Iteration 9 RMS(Cart)= 0.00005681 RMS(Int)= 0.00641998 Iteration 10 RMS(Cart)= 0.00003092 RMS(Int)= 0.00643229 Iteration 11 RMS(Cart)= 0.00001683 RMS(Int)= 0.00643900 Iteration 12 RMS(Cart)= 0.00000916 RMS(Int)= 0.00644265 Iteration 13 RMS(Cart)= 0.00000499 RMS(Int)= 0.00644464 Iteration 14 RMS(Cart)= 0.00000272 RMS(Int)= 0.00644572 Iteration 15 RMS(Cart)= 0.00000148 RMS(Int)= 0.00644631 Iteration 16 RMS(Cart)= 0.00000080 RMS(Int)= 0.00644663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.006205 -0.272910 0.056021 2 6 0 0.049404 0.296994 1.301137 3 6 0 1.351274 0.121676 2.030110 4 6 0 2.597054 0.310747 1.417892 5 6 0 2.539493 -0.176277 4.096407 6 6 0 3.725931 -0.014674 3.375763 7 7 0 3.767172 0.239302 2.062843 8 6 0 1.331482 -0.086477 3.413893 9 1 0 0.376967 -0.171809 3.924224 10 1 0 -0.900963 -0.265635 -0.414470 11 1 0 0.682783 -0.945161 -0.246729 12 8 0 -0.911939 0.852308 1.815552 13 1 0 2.654149 0.547876 0.356176 14 1 0 4.689054 -0.079023 3.879505 15 1 0 2.568522 -0.356937 5.166766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.370473 0.000000 3 C 2.428059 1.502332 0.000000 4 C 2.995381 2.550361 1.400902 0.000000 5 C 4.776467 3.773336 2.402129 2.723040 0.000000 6 C 5.001620 4.232973 2.732832 2.283313 1.397525 7 N 4.304425 3.795435 2.418982 1.337999 2.411490 8 C 3.619318 2.500902 1.399491 2.396555 1.390388 9 H 3.888449 2.684709 2.150134 3.382802 2.169375 10 H 1.010943 2.040358 3.346424 3.990726 5.673864 11 H 1.009101 2.083269 2.601733 2.830671 4.785539 12 O 2.276492 1.223591 2.387884 3.572738 4.262942 13 H 2.800227 2.782192 2.163604 1.089371 3.811413 14 H 6.058224 5.321252 3.821168 3.253909 2.162664 15 H 5.723284 4.660114 3.398437 3.807974 1.085886 6 7 8 9 10 6 C 0.000000 7 N 1.337895 0.000000 8 C 2.395828 2.804292 0.000000 9 H 3.397213 3.889376 1.085734 0.000000 10 H 5.986401 5.308816 4.435344 4.523956 0.000000 11 H 4.821721 4.031194 3.815534 4.253052 1.731515 12 O 4.969482 4.725570 2.910146 2.675181 2.494577 13 H 3.253164 2.060764 3.391383 4.293538 3.727535 14 H 1.088808 2.061907 3.389710 4.313317 7.051336 15 H 2.159729 3.380326 2.162401 2.526082 6.572355 11 12 13 14 15 11 H 0.000000 12 O 3.166550 0.000000 13 H 2.545375 3.865158 0.000000 14 H 5.816030 6.041391 4.116757 0.000000 15 H 5.762633 4.980614 4.895690 2.496184 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8760451 1.2014147 0.9652363 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.9368575772 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.75D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.013084 0.019090 -0.009846 Rot= 0.999998 0.000596 0.000735 0.001834 Ang= 0.24 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.984809419 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001724542 0.003689887 -0.001749600 2 6 -0.003810590 -0.010813638 0.003087517 3 6 0.001657966 0.008868538 0.001107651 4 6 -0.000243647 -0.003440391 -0.001448894 5 6 -0.000193217 -0.000207357 0.000079051 6 6 0.000124549 0.000106517 0.000025575 7 7 0.000033959 0.000072425 -0.000103309 8 6 -0.000439204 -0.000672828 -0.000172753 9 1 0.000030662 -0.000000426 0.000129099 10 1 -0.000009341 0.000079382 -0.000029077 11 1 0.000309857 0.000363518 -0.000055928 12 8 0.000986885 0.002212480 -0.000729446 13 1 -0.000128695 -0.000261150 -0.000144202 14 1 0.000008078 -0.000034226 0.000002458 15 1 -0.000051804 0.000037269 0.000001858 ------------------------------------------------------------------- Cartesian Forces: Max 0.010813638 RMS 0.002425947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004757163 RMS 0.000956525 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 10 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00508 0.01395 0.01747 0.01827 0.02153 Eigenvalues --- 0.02199 0.02363 0.02502 0.02552 0.03665 Eigenvalues --- 0.03919 0.11054 0.12786 0.15671 0.15848 Eigenvalues --- 0.15989 0.16074 0.21903 0.22271 0.23350 Eigenvalues --- 0.23710 0.24471 0.28019 0.32173 0.34967 Eigenvalues --- 0.35290 0.35338 0.35405 0.41967 0.43724 Eigenvalues --- 0.44755 0.45555 0.46217 0.48302 0.49437 Eigenvalues --- 0.55960 0.56521 0.912371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.48659429D-04 EMin= 5.07877793D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01298386 RMS(Int)= 0.00023930 Iteration 2 RMS(Cart)= 0.00029578 RMS(Int)= 0.00008481 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008481 Iteration 1 RMS(Cart)= 0.00000425 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000316 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58982 -0.00014 0.00000 -0.00206 -0.00206 2.58776 R2 1.91041 0.00002 0.00000 -0.00024 -0.00024 1.91016 R3 1.90692 -0.00002 0.00000 -0.00047 -0.00047 1.90646 R4 2.83900 -0.00008 0.00000 0.00112 0.00112 2.84012 R5 2.31225 -0.00008 0.00000 -0.00041 -0.00041 2.31185 R6 2.64732 -0.00030 0.00000 -0.00080 -0.00080 2.64652 R7 2.64465 -0.00013 0.00000 -0.00059 -0.00059 2.64406 R8 2.52845 0.00002 0.00000 0.00013 0.00013 2.52858 R9 2.05861 0.00008 0.00000 0.00004 0.00004 2.05865 R10 2.64094 0.00037 0.00000 0.00069 0.00069 2.64163 R11 2.62745 -0.00009 0.00000 0.00009 0.00009 2.62754 R12 2.05203 -0.00001 0.00000 -0.00001 -0.00001 2.05202 R13 2.52826 0.00032 0.00000 0.00032 0.00032 2.52857 R14 2.05755 0.00001 0.00000 0.00001 0.00001 2.05756 R15 2.05174 0.00003 0.00000 0.00017 0.00017 2.05191 A1 2.04401 0.00009 0.00000 0.00628 0.00599 2.05000 A2 2.11988 -0.00010 0.00000 0.00325 0.00295 2.12283 A3 2.05949 0.00014 0.00000 0.00507 0.00476 2.06424 A4 2.01250 -0.00055 0.00000 -0.00194 -0.00218 2.01032 A5 2.13981 0.00084 0.00000 0.00378 0.00354 2.14335 A6 2.12916 -0.00006 0.00000 0.00039 0.00014 2.12931 A7 2.14457 -0.00074 0.00000 -0.00395 -0.00399 2.14058 A8 2.07703 0.00014 0.00000 0.00280 0.00276 2.07979 A9 2.05416 0.00078 0.00000 0.00297 0.00294 2.05710 A10 2.16498 -0.00033 0.00000 -0.00132 -0.00132 2.16366 A11 2.09660 0.00001 0.00000 -0.00044 -0.00044 2.09616 A12 2.02148 0.00032 0.00000 0.00179 0.00179 2.02326 A13 2.06804 -0.00004 0.00000 0.00009 0.00008 2.06812 A14 2.09998 0.00008 0.00000 0.00006 0.00007 2.10004 A15 2.11511 -0.00003 0.00000 -0.00015 -0.00015 2.11496 A16 2.15814 0.00013 0.00000 0.00055 0.00055 2.15869 A17 2.10082 -0.00007 0.00000 -0.00034 -0.00034 2.10048 A18 2.02414 -0.00006 0.00000 -0.00017 -0.00017 2.02397 A19 2.04452 -0.00011 0.00000 -0.00009 -0.00010 2.04443 A20 2.07452 -0.00038 0.00000 -0.00156 -0.00156 2.07296 A21 2.08160 0.00032 0.00000 0.00251 0.00251 2.08411 A22 2.12706 0.00006 0.00000 -0.00095 -0.00095 2.12611 D1 3.02077 0.00211 0.00000 0.03372 0.03379 3.05456 D2 -0.05914 -0.00201 0.00000 -0.00650 -0.00648 -0.06562 D3 0.25120 0.00170 0.00000 -0.01097 -0.01098 0.24021 D4 -2.82871 -0.00242 0.00000 -0.05119 -0.05126 -2.87997 D5 0.78540 -0.00476 0.00000 0.00000 0.00001 0.78540 D6 -2.48995 -0.00303 0.00000 0.01654 0.01654 -2.47341 D7 -2.41747 -0.00064 0.00000 0.04008 0.04006 -2.37741 D8 0.59037 0.00109 0.00000 0.05662 0.05659 0.64696 D9 3.06901 0.00085 0.00000 0.00415 0.00413 3.07314 D10 -0.05444 0.00078 0.00000 0.00246 0.00245 -0.05199 D11 0.05952 -0.00081 0.00000 -0.01219 -0.01220 0.04733 D12 -3.06393 -0.00087 0.00000 -0.01388 -0.01388 -3.07781 D13 -3.08170 -0.00080 0.00000 -0.00547 -0.00551 -3.08722 D14 0.05838 -0.00091 0.00000 -0.00773 -0.00777 0.05061 D15 -0.06694 0.00072 0.00000 0.00968 0.00970 -0.05724 D16 3.07315 0.00061 0.00000 0.00742 0.00744 3.08059 D17 -0.01327 0.00035 0.00000 0.00602 0.00601 -0.00726 D18 3.11089 0.00041 0.00000 0.00762 0.00761 3.11850 D19 0.01509 -0.00026 0.00000 -0.00455 -0.00455 0.01054 D20 -3.14158 0.00002 0.00000 -0.00107 -0.00106 3.14054 D21 -3.11520 -0.00029 0.00000 -0.00447 -0.00447 -3.11967 D22 0.01132 -0.00001 0.00000 -0.00099 -0.00099 0.01033 D23 0.03283 -0.00025 0.00000 -0.00208 -0.00208 0.03075 D24 -3.10721 -0.00014 0.00000 0.00024 0.00023 -3.10699 D25 -3.12017 -0.00023 0.00000 -0.00216 -0.00216 -3.12233 D26 0.02297 -0.00012 0.00000 0.00016 0.00015 0.02312 D27 -0.02524 0.00021 0.00000 0.00267 0.00267 -0.02257 D28 3.13082 -0.00005 0.00000 -0.00067 -0.00067 3.13015 Item Value Threshold Converged? Maximum Force 0.001549 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.064167 0.001800 NO RMS Displacement 0.013061 0.001200 NO Predicted change in Energy=-1.257932D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.005927 -0.286595 0.065081 2 6 0 0.045131 0.293083 1.304669 3 6 0 1.347481 0.125557 2.035834 4 6 0 2.590264 0.313650 1.418215 5 6 0 2.540750 -0.180965 4.096407 6 6 0 3.724807 -0.010598 3.373161 7 7 0 3.762191 0.245600 2.060386 8 6 0 1.330381 -0.092532 3.417805 9 1 0 0.378114 -0.184455 3.931367 10 1 0 -0.889711 -0.261983 -0.424884 11 1 0 0.689348 -0.952435 -0.236644 12 8 0 -0.903997 0.886263 1.798576 13 1 0 2.642520 0.545273 0.355015 14 1 0 4.689389 -0.072739 3.874390 15 1 0 2.573434 -0.367125 5.165713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.369384 0.000000 3 C 2.425995 1.502925 0.000000 4 C 2.988557 2.547748 1.400480 0.000000 5 C 4.769519 3.774472 2.400793 2.723933 0.000000 6 C 4.993790 4.232127 2.731055 2.283448 1.397892 7 N 4.296881 3.793402 2.417817 1.338068 2.412314 8 C 3.614435 2.503180 1.399178 2.398051 1.390437 9 H 3.886655 2.690439 2.151470 3.384915 2.168927 10 H 1.010815 2.042886 3.348186 3.979774 5.675976 11 H 1.008854 2.083741 2.599878 2.820464 4.774745 12 O 2.277528 1.223377 2.388330 3.561239 4.276130 13 H 2.791118 2.777026 2.162971 1.089392 3.812584 14 H 6.050005 5.320378 3.819419 3.253985 2.162789 15 H 5.716296 4.662173 3.397329 3.808869 1.085882 6 7 8 9 10 6 C 0.000000 7 N 1.338063 0.000000 8 C 2.396243 2.805462 0.000000 9 H 3.397378 3.890694 1.085822 0.000000 10 H 5.981816 5.298528 4.441147 4.537655 0.000000 11 H 4.809549 4.019204 3.808590 4.249586 1.733662 12 O 4.970866 4.717235 2.927864 2.709067 2.502489 13 H 3.254158 2.061979 3.392519 4.295385 3.706287 14 H 1.088812 2.061952 3.389955 4.313099 7.045987 15 H 2.160096 3.381070 2.162352 2.525156 6.577174 11 12 13 14 15 11 H 0.000000 12 O 3.172015 0.000000 13 H 2.531417 3.844207 0.000000 14 H 5.802999 6.042736 4.117962 0.000000 15 H 5.751334 5.000112 4.896945 2.496286 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8712539 1.2002865 0.9677007 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.9531751280 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.74D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.001543 0.001955 -0.000530 Rot= 0.999998 0.001453 0.000084 0.001452 Ang= 0.24 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.984937184 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001068503 0.002628645 -0.001344619 2 6 -0.001501860 -0.005415272 0.001421127 3 6 0.000325407 0.006024642 0.000910582 4 6 -0.000028510 -0.003241291 -0.000935009 5 6 0.000027881 -0.000015521 0.000014831 6 6 0.000003382 0.000001450 0.000015589 7 7 0.000026951 -0.000019491 0.000004971 8 6 -0.000001950 -0.000003380 -0.000053541 9 1 0.000010461 -0.000010934 0.000007583 10 1 -0.000014576 0.000030770 -0.000037149 11 1 0.000048006 -0.000005876 -0.000017652 12 8 0.000037560 0.000018270 0.000002891 13 1 0.000000451 -0.000012263 0.000000207 14 1 -0.000003310 0.000003557 0.000006487 15 1 0.000001603 0.000016695 0.000003704 ------------------------------------------------------------------- Cartesian Forces: Max 0.006024642 RMS 0.001430505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003445693 RMS 0.000634240 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 10 out of 73 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= -1.28D-04 DEPred=-1.26D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 9.96D-02 DXNew= 5.2085D-01 2.9866D-01 Trust test= 1.02D+00 RLast= 9.96D-02 DXMaxT set to 3.10D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00499 0.01383 0.01740 0.01832 0.02153 Eigenvalues --- 0.02200 0.02360 0.02503 0.02556 0.03676 Eigenvalues --- 0.03907 0.11048 0.12784 0.15667 0.15848 Eigenvalues --- 0.15989 0.16074 0.21910 0.22276 0.23366 Eigenvalues --- 0.23739 0.24485 0.27992 0.32170 0.34967 Eigenvalues --- 0.35290 0.35337 0.35405 0.41946 0.43731 Eigenvalues --- 0.44764 0.45558 0.46225 0.48309 0.49450 Eigenvalues --- 0.55954 0.56520 0.912361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.30434490D-07 EMin= 4.99430421D-03 Quartic linear search produced a step of 0.02936. Iteration 1 RMS(Cart)= 0.00111220 RMS(Int)= 0.00000595 Iteration 2 RMS(Cart)= 0.00000306 RMS(Int)= 0.00000515 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000515 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58776 0.00010 -0.00006 -0.00010 -0.00016 2.58760 R2 1.91016 0.00003 -0.00001 -0.00003 -0.00004 1.91013 R3 1.90646 0.00004 -0.00001 -0.00003 -0.00005 1.90641 R4 2.84012 0.00000 0.00003 0.00006 0.00009 2.84021 R5 2.31185 -0.00002 -0.00001 -0.00001 -0.00003 2.31182 R6 2.64652 -0.00006 -0.00002 -0.00006 -0.00009 2.64644 R7 2.64406 -0.00005 -0.00002 -0.00010 -0.00012 2.64394 R8 2.52858 0.00004 0.00000 0.00010 0.00011 2.52869 R9 2.05865 0.00000 0.00000 -0.00002 -0.00002 2.05863 R10 2.64163 0.00002 0.00002 -0.00003 -0.00001 2.64162 R11 2.62754 0.00003 0.00000 0.00006 0.00007 2.62761 R12 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R13 2.52857 0.00004 0.00001 0.00002 0.00003 2.52860 R14 2.05756 0.00000 0.00000 0.00000 0.00000 2.05756 R15 2.05191 0.00000 0.00000 -0.00001 0.00000 2.05190 A1 2.05000 0.00002 0.00018 0.00074 0.00090 2.05089 A2 2.12283 0.00000 0.00009 0.00082 0.00089 2.12371 A3 2.06424 0.00001 0.00014 0.00079 0.00091 2.06515 A4 2.01032 -0.00002 -0.00006 -0.00005 -0.00012 2.01020 A5 2.14335 0.00009 0.00010 0.00009 0.00019 2.14355 A6 2.12931 -0.00003 0.00000 -0.00006 -0.00007 2.12924 A7 2.14058 -0.00012 -0.00012 -0.00042 -0.00054 2.14004 A8 2.07979 0.00011 0.00008 0.00049 0.00057 2.08036 A9 2.05710 0.00013 0.00009 0.00000 0.00008 2.05718 A10 2.16366 -0.00007 -0.00004 -0.00001 -0.00004 2.16361 A11 2.09616 0.00003 -0.00001 0.00012 0.00011 2.09627 A12 2.02326 0.00003 0.00005 -0.00012 -0.00007 2.02320 A13 2.06812 -0.00001 0.00000 0.00000 0.00000 2.06812 A14 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A15 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A16 2.15869 0.00002 0.00002 -0.00004 -0.00002 2.15866 A17 2.10048 -0.00002 -0.00001 -0.00005 -0.00006 2.10042 A18 2.02397 0.00000 0.00000 0.00009 0.00009 2.02406 A19 2.04443 0.00000 0.00000 0.00001 0.00001 2.04444 A20 2.07296 -0.00005 -0.00005 0.00004 0.00000 2.07296 A21 2.08411 0.00004 0.00007 0.00007 0.00015 2.08426 A22 2.12611 0.00001 -0.00003 -0.00011 -0.00014 2.12597 D1 3.05456 0.00099 0.00099 0.00329 0.00428 3.05884 D2 -0.06562 -0.00092 -0.00019 0.00427 0.00409 -0.06154 D3 0.24021 0.00093 -0.00032 -0.00497 -0.00530 0.23492 D4 -2.87997 -0.00098 -0.00150 -0.00398 -0.00549 -2.88546 D5 0.78540 -0.00345 0.00000 0.00000 0.00000 0.78540 D6 -2.47341 -0.00220 0.00049 0.00075 0.00123 -2.47218 D7 -2.37741 -0.00155 0.00118 -0.00098 0.00020 -2.37722 D8 0.64696 -0.00031 0.00166 -0.00023 0.00143 0.64839 D9 3.07314 0.00065 0.00012 0.00076 0.00088 3.07402 D10 -0.05199 0.00070 0.00007 0.00068 0.00075 -0.05124 D11 0.04733 -0.00058 -0.00036 -0.00001 -0.00037 0.04696 D12 -3.07781 -0.00053 -0.00041 -0.00009 -0.00049 -3.07830 D13 -3.08722 -0.00062 -0.00016 -0.00044 -0.00061 -3.08782 D14 0.05061 -0.00069 -0.00023 -0.00018 -0.00041 0.05021 D15 -0.05724 0.00055 0.00028 0.00024 0.00052 -0.05672 D16 3.08059 0.00047 0.00022 0.00050 0.00072 3.08131 D17 -0.00726 0.00023 0.00018 -0.00024 -0.00007 -0.00733 D18 3.11850 0.00019 0.00022 -0.00017 0.00005 3.11855 D19 0.01054 -0.00014 -0.00013 -0.00006 -0.00020 0.01034 D20 3.14054 0.00002 -0.00003 0.00015 0.00011 3.14065 D21 -3.11967 -0.00020 -0.00013 0.00001 -0.00012 -3.11980 D22 0.01033 -0.00004 -0.00003 0.00022 0.00019 0.01052 D23 0.03075 -0.00022 -0.00006 -0.00020 -0.00026 0.03049 D24 -3.10699 -0.00015 0.00001 -0.00048 -0.00047 -3.10746 D25 -3.12233 -0.00016 -0.00006 -0.00027 -0.00034 -3.12267 D26 0.02312 -0.00009 0.00000 -0.00055 -0.00054 0.02257 D27 -0.02257 0.00014 0.00008 0.00028 0.00036 -0.02221 D28 3.13015 -0.00001 -0.00002 0.00008 0.00006 3.13021 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003623 0.001800 NO RMS Displacement 0.001112 0.001200 YES Predicted change in Energy=-4.380528D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.006134 -0.288170 0.066055 2 6 0 0.044629 0.292768 1.304973 3 6 0 1.346900 0.125868 2.036523 4 6 0 2.589402 0.313398 1.418271 5 6 0 2.540975 -0.180821 4.096574 6 6 0 3.724765 -0.010697 3.372845 7 7 0 3.761642 0.245101 2.059963 8 6 0 1.330320 -0.092335 3.418419 9 1 0 0.378326 -0.184521 3.932434 10 1 0 -0.888413 -0.261146 -0.426451 11 1 0 0.691265 -0.951017 -0.237273 12 8 0 -0.904402 0.886705 1.798124 13 1 0 2.641339 0.544638 0.354983 14 1 0 4.689510 -0.073001 3.873743 15 1 0 2.574053 -0.366770 5.165907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.369301 0.000000 3 C 2.425876 1.502974 0.000000 4 C 2.987839 2.547378 1.400434 0.000000 5 C 4.769106 3.774794 2.400767 2.723950 0.000000 6 C 4.993141 4.232209 2.731053 2.283516 1.397885 7 N 4.296066 3.793214 2.417798 1.338125 2.412306 8 C 3.614250 2.503589 1.399115 2.398019 1.390471 9 H 3.886829 2.691228 2.151501 3.384937 2.168873 10 H 1.010796 2.043335 3.348529 3.978480 5.676699 11 H 1.008830 2.084146 2.599940 2.818244 4.774606 12 O 2.277560 1.223363 2.388319 3.560847 4.277044 13 H 2.790369 2.776477 2.162989 1.089382 3.812593 14 H 6.049286 5.320459 3.819420 3.254089 2.162748 15 H 5.715945 4.662594 3.397299 3.808889 1.085884 6 7 8 9 10 6 C 0.000000 7 N 1.338077 0.000000 8 C 2.396270 2.805457 0.000000 9 H 3.397354 3.890701 1.085819 0.000000 10 H 5.981537 5.297316 4.442330 4.539866 0.000000 11 H 4.808251 4.016866 3.809174 4.251107 1.734097 12 O 4.971344 4.717222 2.928797 2.710755 2.503309 13 H 3.254182 2.061979 3.392513 4.295470 3.703927 14 H 1.088813 2.062020 3.389963 4.313026 7.045587 15 H 2.160092 3.381071 2.162383 2.525052 6.578320 11 12 13 14 15 11 H 0.000000 12 O 3.172730 0.000000 13 H 2.527952 3.843429 0.000000 14 H 5.801494 6.043267 4.118028 0.000000 15 H 5.751573 5.001280 4.896956 2.496226 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8710785 1.2002865 0.9677500 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.9538388468 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.74D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.000888 -0.001201 0.000575 Rot= 1.000000 0.000149 -0.000047 0.000047 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.984937719 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001064211 0.002663746 -0.001319628 2 6 -0.001441964 -0.005347346 0.001426286 3 6 0.000306610 0.005911460 0.000786465 4 6 0.000074202 -0.003239407 -0.000851880 5 6 0.000006333 0.000010550 0.000000935 6 6 -0.000006149 -0.000013528 -0.000003528 7 7 0.000003665 0.000004513 -0.000004879 8 6 -0.000001738 0.000001974 -0.000000543 9 1 0.000000127 0.000002325 -0.000000374 10 1 -0.000007538 0.000005575 -0.000019054 11 1 0.000018145 -0.000010217 -0.000011257 12 8 -0.000015217 -0.000001485 0.000005296 13 1 -0.000000681 -0.000003827 -0.000004227 14 1 0.000000666 0.000008446 -0.000003565 15 1 -0.000000671 0.000007222 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.005911460 RMS 0.001410768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003403648 RMS 0.000625933 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 10 out of 73 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= -5.36D-07 DEPred=-4.38D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.02D-02 DXMaxT set to 3.10D-01 ITU= 0 1 0 Eigenvalues --- 0.00357 0.01460 0.01695 0.01860 0.02152 Eigenvalues --- 0.02205 0.02369 0.02507 0.02558 0.03690 Eigenvalues --- 0.04001 0.11044 0.12771 0.15698 0.15847 Eigenvalues --- 0.15995 0.16105 0.21857 0.22168 0.23375 Eigenvalues --- 0.23774 0.24905 0.27990 0.31943 0.34968 Eigenvalues --- 0.35273 0.35303 0.35399 0.41948 0.43651 Eigenvalues --- 0.44553 0.45624 0.46158 0.48274 0.49247 Eigenvalues --- 0.56016 0.56744 0.912851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.20576112D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33296 -0.33296 Iteration 1 RMS(Cart)= 0.00069520 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000202 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58760 0.00005 -0.00005 0.00000 -0.00005 2.58755 R2 1.91013 0.00002 -0.00001 0.00000 -0.00002 1.91011 R3 1.90641 0.00002 -0.00002 0.00000 -0.00001 1.90640 R4 2.84021 -0.00001 0.00003 -0.00002 0.00001 2.84022 R5 2.31182 0.00001 -0.00001 0.00003 0.00002 2.31185 R6 2.64644 -0.00001 -0.00003 0.00006 0.00003 2.64646 R7 2.64394 -0.00003 -0.00004 0.00000 -0.00004 2.64390 R8 2.52869 -0.00001 0.00004 -0.00003 0.00001 2.52870 R9 2.05863 0.00000 -0.00001 0.00002 0.00001 2.05865 R10 2.64162 0.00003 0.00000 0.00001 0.00000 2.64162 R11 2.62761 0.00000 0.00002 -0.00001 0.00001 2.62762 R12 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R13 2.52860 0.00002 0.00001 -0.00002 -0.00001 2.52859 R14 2.05756 0.00000 0.00000 -0.00001 0.00000 2.05755 R15 2.05190 0.00000 0.00000 0.00000 0.00000 2.05190 A1 2.05089 0.00001 0.00030 0.00024 0.00053 2.05142 A2 2.12371 0.00000 0.00030 0.00030 0.00059 2.12430 A3 2.06515 0.00000 0.00030 0.00012 0.00041 2.06557 A4 2.01020 0.00001 -0.00004 -0.00001 -0.00005 2.01015 A5 2.14355 0.00004 0.00006 -0.00005 0.00001 2.14356 A6 2.12924 -0.00001 -0.00002 0.00005 0.00003 2.12927 A7 2.14004 -0.00001 -0.00018 0.00006 -0.00012 2.13993 A8 2.08036 0.00002 0.00019 -0.00007 0.00012 2.08048 A9 2.05718 0.00011 0.00003 -0.00003 0.00000 2.05718 A10 2.16361 -0.00005 -0.00001 0.00005 0.00003 2.16364 A11 2.09627 0.00002 0.00004 0.00000 0.00004 2.09631 A12 2.02320 0.00002 -0.00002 -0.00005 -0.00008 2.02312 A13 2.06812 0.00000 0.00000 0.00001 0.00002 2.06814 A14 2.10004 0.00000 0.00000 0.00002 0.00001 2.10006 A15 2.11496 0.00000 0.00000 -0.00003 -0.00003 2.11493 A16 2.15866 0.00003 -0.00001 0.00002 0.00002 2.15868 A17 2.10042 -0.00001 -0.00002 0.00003 0.00001 2.10043 A18 2.02406 -0.00002 0.00003 -0.00005 -0.00003 2.02403 A19 2.04444 -0.00001 0.00000 -0.00005 -0.00005 2.04439 A20 2.07296 -0.00006 0.00000 -0.00001 -0.00002 2.07294 A21 2.08426 0.00003 0.00005 -0.00002 0.00003 2.08428 A22 2.12597 0.00003 -0.00005 0.00003 -0.00001 2.12595 D1 3.05884 0.00095 0.00143 0.00082 0.00224 3.06109 D2 -0.06154 -0.00092 0.00136 0.00114 0.00251 -0.05903 D3 0.23492 0.00092 -0.00176 -0.00155 -0.00331 0.23160 D4 -2.88546 -0.00094 -0.00183 -0.00122 -0.00305 -2.88851 D5 0.78540 -0.00340 0.00000 0.00000 0.00000 0.78540 D6 -2.47218 -0.00219 0.00041 -0.00044 -0.00003 -2.47221 D7 -2.37722 -0.00155 0.00007 -0.00033 -0.00026 -2.37748 D8 0.64839 -0.00034 0.00048 -0.00076 -0.00029 0.64810 D9 3.07402 0.00062 0.00029 -0.00031 -0.00002 3.07400 D10 -0.05124 0.00068 0.00025 -0.00022 0.00003 -0.05120 D11 0.04696 -0.00057 -0.00012 0.00012 0.00000 0.04695 D12 -3.07830 -0.00051 -0.00016 0.00022 0.00005 -3.07825 D13 -3.08782 -0.00061 -0.00020 0.00029 0.00009 -3.08773 D14 0.05021 -0.00069 -0.00014 0.00022 0.00009 0.05029 D15 -0.05672 0.00054 0.00017 -0.00011 0.00006 -0.05666 D16 3.08131 0.00046 0.00024 -0.00019 0.00005 3.08136 D17 -0.00733 0.00023 -0.00002 0.00004 0.00002 -0.00731 D18 3.11855 0.00018 0.00002 -0.00005 -0.00003 3.11852 D19 0.01034 -0.00013 -0.00007 0.00022 0.00015 0.01049 D20 3.14065 0.00002 0.00004 -0.00007 -0.00003 3.14063 D21 -3.11980 -0.00019 -0.00004 0.00019 0.00014 -3.11965 D22 0.01052 -0.00004 0.00006 -0.00010 -0.00004 0.01048 D23 0.03049 -0.00022 -0.00009 -0.00004 -0.00013 0.03036 D24 -3.10746 -0.00014 -0.00016 0.00003 -0.00012 -3.10758 D25 -3.12267 -0.00016 -0.00011 -0.00001 -0.00012 -3.12279 D26 0.02257 -0.00008 -0.00018 0.00007 -0.00011 0.02246 D27 -0.02221 0.00013 0.00012 -0.00022 -0.00010 -0.02230 D28 3.13021 -0.00002 0.00002 0.00006 0.00008 3.13029 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002505 0.001800 NO RMS Displacement 0.000695 0.001200 YES Predicted change in Energy=-8.329252D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.006404 -0.288807 0.066494 2 6 0 0.044387 0.292419 1.305245 3 6 0 1.346679 0.125580 2.036786 4 6 0 2.589109 0.312906 1.418295 5 6 0 2.541071 -0.180572 4.096704 6 6 0 3.724760 -0.010765 3.372735 7 7 0 3.761467 0.244727 2.059792 8 6 0 1.330300 -0.092276 3.418715 9 1 0 0.378395 -0.184347 3.932917 10 1 0 -0.887926 -0.260365 -0.427270 11 1 0 0.692229 -0.949691 -0.238250 12 8 0 -0.904697 0.886313 1.798377 13 1 0 2.640941 0.543931 0.354948 14 1 0 4.689580 -0.072907 3.873504 15 1 0 2.574285 -0.366147 5.166097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.369274 0.000000 3 C 2.425820 1.502981 0.000000 4 C 2.987661 2.547314 1.400448 0.000000 5 C 4.769061 3.774837 2.400742 2.723913 0.000000 6 C 4.993008 4.232207 2.731047 2.283484 1.397887 7 N 4.295899 3.793191 2.417835 1.338129 2.412314 8 C 3.614248 2.503661 1.399091 2.398010 1.390479 9 H 3.886929 2.691380 2.151497 3.384943 2.168872 10 H 1.010788 2.043621 3.348729 3.978005 5.677211 11 H 1.008824 2.084447 2.600059 2.817170 4.775101 12 O 2.277555 1.223376 2.388357 3.560890 4.277133 13 H 2.790178 2.776403 2.163033 1.089388 3.812561 14 H 6.049149 5.320454 3.819413 3.254056 2.162753 15 H 5.715933 4.662646 3.397263 3.808851 1.085883 6 7 8 9 10 6 C 0.000000 7 N 1.338074 0.000000 8 C 2.396288 2.805497 0.000000 9 H 3.397366 3.890743 1.085820 0.000000 10 H 5.981573 5.296928 4.443015 4.540989 0.000000 11 H 4.808018 4.015950 3.809946 4.252397 1.734298 12 O 4.971441 4.717315 2.928881 2.710886 2.503728 13 H 3.254134 2.061940 3.392522 4.295505 3.702925 14 H 1.088811 2.061998 3.389980 4.313034 7.045592 15 H 2.160101 3.381079 2.162370 2.525018 6.579046 11 12 13 14 15 11 H 0.000000 12 O 3.173159 0.000000 13 H 2.525919 3.843469 0.000000 14 H 5.801214 6.043359 4.117967 0.000000 15 H 5.752358 5.001351 4.896921 2.496249 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8709990 1.2003255 0.9677275 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.9535882983 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.74D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.000548 -0.000911 0.000484 Rot= 1.000000 0.000063 -0.000038 -0.000002 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.984937810 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001068387 0.002688875 -0.001310658 2 6 -0.001451695 -0.005366415 0.001397685 3 6 0.000319209 0.005911452 0.000751146 4 6 0.000079593 -0.003234176 -0.000841175 5 6 0.000002789 0.000004312 -0.000003045 6 6 -0.000001831 0.000004087 0.000009058 7 7 -0.000011216 -0.000004264 -0.000010065 8 6 0.000000156 0.000001927 0.000013593 9 1 -0.000000410 0.000005919 -0.000002941 10 1 -0.000003530 -0.000002194 -0.000003533 11 1 0.000004390 -0.000005992 0.000002002 12 8 -0.000004144 -0.000007250 0.000001041 13 1 -0.000004938 -0.000002906 -0.000002167 14 1 0.000000903 0.000003573 -0.000000767 15 1 0.000002338 0.000003051 -0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.005911452 RMS 0.001412128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003395918 RMS 0.000624462 Search for a local minimum. Step number 4 out of a maximum of 75 on scan point 10 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.08D-08 DEPred=-8.33D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 5.72D-03 DXMaxT set to 3.10D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00298 0.01430 0.01682 0.01823 0.02162 Eigenvalues --- 0.02216 0.02380 0.02505 0.02599 0.03641 Eigenvalues --- 0.03898 0.11074 0.12753 0.15707 0.15925 Eigenvalues --- 0.16001 0.16117 0.21963 0.22685 0.23394 Eigenvalues --- 0.23851 0.24932 0.28652 0.32148 0.34968 Eigenvalues --- 0.35291 0.35353 0.35398 0.42003 0.43426 Eigenvalues --- 0.44475 0.45708 0.46150 0.48248 0.48975 Eigenvalues --- 0.56033 0.56827 0.912811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-8.04017623D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16239 -0.18062 0.01824 Iteration 1 RMS(Cart)= 0.00015088 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58755 0.00001 -0.00001 -0.00001 -0.00002 2.58753 R2 1.91011 0.00000 0.00000 0.00000 0.00000 1.91011 R3 1.90640 0.00000 0.00000 0.00000 0.00000 1.90640 R4 2.84022 0.00000 0.00000 -0.00002 -0.00002 2.84021 R5 2.31185 0.00000 0.00000 0.00000 0.00001 2.31185 R6 2.64646 -0.00002 0.00001 -0.00001 -0.00001 2.64646 R7 2.64390 -0.00002 -0.00001 0.00002 0.00002 2.64392 R8 2.52870 -0.00001 0.00000 -0.00001 -0.00002 2.52868 R9 2.05865 0.00000 0.00000 0.00000 0.00001 2.05865 R10 2.64162 0.00002 0.00000 -0.00001 -0.00001 2.64161 R11 2.62762 0.00000 0.00000 0.00000 0.00000 2.62762 R12 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R13 2.52859 0.00003 0.00000 0.00001 0.00001 2.52861 R14 2.05755 0.00000 0.00000 0.00000 0.00000 2.05755 R15 2.05190 0.00000 0.00000 0.00000 0.00000 2.05190 A1 2.05142 0.00000 0.00007 0.00004 0.00011 2.05154 A2 2.12430 0.00000 0.00008 0.00001 0.00009 2.12439 A3 2.06557 0.00000 0.00005 0.00007 0.00012 2.06569 A4 2.01015 0.00002 -0.00001 0.00005 0.00004 2.01019 A5 2.14356 0.00003 0.00000 -0.00002 -0.00003 2.14353 A6 2.12927 -0.00002 0.00001 -0.00002 -0.00002 2.12926 A7 2.13993 0.00001 -0.00001 0.00006 0.00005 2.13998 A8 2.08048 0.00000 0.00001 -0.00005 -0.00004 2.08044 A9 2.05718 0.00011 0.00000 -0.00001 -0.00001 2.05717 A10 2.16364 -0.00005 0.00001 0.00000 0.00000 2.16365 A11 2.09631 0.00002 0.00000 -0.00003 -0.00002 2.09629 A12 2.02312 0.00003 -0.00001 0.00003 0.00002 2.02314 A13 2.06814 0.00000 0.00000 0.00000 0.00000 2.06814 A14 2.10006 0.00000 0.00000 -0.00001 -0.00001 2.10005 A15 2.11493 0.00000 0.00000 0.00001 0.00001 2.11494 A16 2.15868 0.00002 0.00000 -0.00001 -0.00001 2.15867 A17 2.10043 -0.00001 0.00000 0.00000 0.00001 2.10043 A18 2.02403 -0.00001 -0.00001 0.00001 0.00000 2.02403 A19 2.04439 0.00000 -0.00001 0.00002 0.00001 2.04440 A20 2.07294 -0.00005 0.00000 0.00001 0.00001 2.07295 A21 2.08428 0.00002 0.00000 -0.00003 -0.00003 2.08425 A22 2.12595 0.00003 0.00000 0.00003 0.00003 2.12598 D1 3.06109 0.00093 0.00029 0.00015 0.00044 3.06153 D2 -0.05903 -0.00093 0.00033 0.00030 0.00063 -0.05840 D3 0.23160 0.00093 -0.00044 -0.00032 -0.00076 0.23084 D4 -2.88851 -0.00093 -0.00040 -0.00017 -0.00057 -2.88908 D5 0.78540 -0.00340 0.00000 0.00000 0.00000 0.78540 D6 -2.47221 -0.00218 -0.00003 0.00005 0.00002 -2.47219 D7 -2.37748 -0.00155 -0.00005 -0.00015 -0.00019 -2.37767 D8 0.64810 -0.00034 -0.00007 -0.00010 -0.00017 0.64793 D9 3.07400 0.00062 -0.00002 0.00015 0.00013 3.07412 D10 -0.05120 0.00068 -0.00001 0.00004 0.00003 -0.05117 D11 0.04695 -0.00057 0.00001 0.00010 0.00011 0.04706 D12 -3.07825 -0.00051 0.00002 0.00000 0.00001 -3.07823 D13 -3.08773 -0.00061 0.00003 -0.00013 -0.00010 -3.08783 D14 0.05029 -0.00069 0.00002 -0.00010 -0.00008 0.05022 D15 -0.05666 0.00054 0.00000 -0.00008 -0.00008 -0.05674 D16 3.08136 0.00046 0.00000 -0.00005 -0.00005 3.08131 D17 -0.00731 0.00023 0.00000 -0.00010 -0.00009 -0.00740 D18 3.11852 0.00018 -0.00001 0.00000 -0.00001 3.11851 D19 0.01049 -0.00014 0.00003 -0.00006 -0.00003 0.01046 D20 3.14063 0.00002 -0.00001 0.00006 0.00005 3.14068 D21 -3.11965 -0.00020 0.00003 -0.00007 -0.00005 -3.11970 D22 0.01048 -0.00004 -0.00001 0.00004 0.00003 0.01052 D23 0.03036 -0.00021 -0.00002 0.00006 0.00004 0.03040 D24 -3.10758 -0.00014 -0.00001 0.00003 0.00001 -3.10756 D25 -3.12279 -0.00015 -0.00001 0.00007 0.00006 -3.12273 D26 0.02246 -0.00008 -0.00001 0.00004 0.00003 0.02250 D27 -0.02230 0.00013 -0.00002 0.00008 0.00005 -0.02225 D28 3.13029 -0.00002 0.00001 -0.00004 -0.00003 3.13026 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000572 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-1.403637D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3693 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0108 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0088 -DE/DX = 0.0 ! ! R4 R(2,3) 1.503 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2234 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4004 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3991 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3381 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3979 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3905 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3381 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0858 -DE/DX = 0.0 ! ! A1 A(2,1,10) 117.5379 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.7135 -DE/DX = 0.0 ! ! A3 A(10,1,11) 118.3482 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.173 -DE/DX = 0.0 ! ! A5 A(1,2,12) 122.8168 -DE/DX = 0.0 ! ! A6 A(3,2,12) 121.9983 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.6088 -DE/DX = 0.0 ! ! A8 A(2,3,8) 119.2025 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.8679 -DE/DX = 0.0001 ! ! A10 A(3,4,7) 123.9677 -DE/DX = 0.0 ! ! A11 A(3,4,13) 120.1097 -DE/DX = 0.0 ! ! A12 A(7,4,13) 115.9164 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.4957 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.3245 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.1765 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.6831 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.3456 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.9683 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.135 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.7708 -DE/DX = 0.0 ! ! A21 A(3,8,9) 119.4207 -DE/DX = 0.0 ! ! A22 A(5,8,9) 121.8081 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 175.3873 -DE/DX = 0.0009 ! ! D2 D(10,1,2,12) -3.3822 -DE/DX = -0.0009 ! ! D3 D(11,1,2,3) 13.27 -DE/DX = 0.0009 ! ! D4 D(11,1,2,12) -165.4995 -DE/DX = -0.0009 ! ! D5 D(1,2,3,4) 45.0 -DE/DX = -0.0034 ! ! D6 D(1,2,3,8) -141.6471 -DE/DX = -0.0022 ! ! D7 D(12,2,3,4) -136.2194 -DE/DX = -0.0016 ! ! D8 D(12,2,3,8) 37.1335 -DE/DX = -0.0003 ! ! D9 D(2,3,4,7) 176.1271 -DE/DX = 0.0006 ! ! D10 D(2,3,4,13) -2.9338 -DE/DX = 0.0007 ! ! D11 D(8,3,4,7) 2.6902 -DE/DX = -0.0006 ! ! D12 D(8,3,4,13) -176.3707 -DE/DX = -0.0005 ! ! D13 D(2,3,8,5) -176.914 -DE/DX = -0.0006 ! ! D14 D(2,3,8,9) 2.8816 -DE/DX = -0.0007 ! ! D15 D(4,3,8,5) -3.2466 -DE/DX = 0.0005 ! ! D16 D(4,3,8,9) 176.549 -DE/DX = 0.0005 ! ! D17 D(3,4,7,6) -0.4189 -DE/DX = 0.0002 ! ! D18 D(13,4,7,6) 178.6779 -DE/DX = 0.0002 ! ! D19 D(8,5,6,7) 0.6011 -DE/DX = -0.0001 ! ! D20 D(8,5,6,14) 179.9447 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) -178.7428 -DE/DX = -0.0002 ! ! D22 D(15,5,6,14) 0.6007 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) 1.7394 -DE/DX = -0.0002 ! ! D24 D(6,5,8,9) -178.0511 -DE/DX = -0.0001 ! ! D25 D(15,5,8,3) -178.9225 -DE/DX = -0.0002 ! ! D26 D(15,5,8,9) 1.287 -DE/DX = -0.0001 ! ! D27 D(5,6,7,4) -1.2779 -DE/DX = 0.0001 ! ! D28 D(14,6,7,4) 179.3522 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01356476 RMS(Int)= 0.00799068 Iteration 2 RMS(Cart)= 0.00018367 RMS(Int)= 0.00798995 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00798995 Iteration 1 RMS(Cart)= 0.00741427 RMS(Int)= 0.00435240 Iteration 2 RMS(Cart)= 0.00404634 RMS(Int)= 0.00486196 Iteration 3 RMS(Cart)= 0.00220581 RMS(Int)= 0.00549077 Iteration 4 RMS(Cart)= 0.00120171 RMS(Int)= 0.00590469 Iteration 5 RMS(Cart)= 0.00065445 RMS(Int)= 0.00614662 Iteration 6 RMS(Cart)= 0.00035635 RMS(Int)= 0.00628261 Iteration 7 RMS(Cart)= 0.00019401 RMS(Int)= 0.00635782 Iteration 8 RMS(Cart)= 0.00010562 RMS(Int)= 0.00639910 Iteration 9 RMS(Cart)= 0.00005750 RMS(Int)= 0.00642167 Iteration 10 RMS(Cart)= 0.00003130 RMS(Int)= 0.00643399 Iteration 11 RMS(Cart)= 0.00001704 RMS(Int)= 0.00644070 Iteration 12 RMS(Cart)= 0.00000928 RMS(Int)= 0.00644435 Iteration 13 RMS(Cart)= 0.00000505 RMS(Int)= 0.00644635 Iteration 14 RMS(Cart)= 0.00000275 RMS(Int)= 0.00644743 Iteration 15 RMS(Cart)= 0.00000150 RMS(Int)= 0.00644802 Iteration 16 RMS(Cart)= 0.00000081 RMS(Int)= 0.00644834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.022345 -0.311779 0.076920 2 6 0 0.057643 0.317740 1.290395 3 6 0 1.355383 0.126997 2.024198 4 6 0 2.601946 0.336339 1.420434 5 6 0 2.537872 -0.192842 4.090530 6 6 0 3.725870 -0.010413 3.377493 7 7 0 3.770141 0.264562 2.069085 8 6 0 1.331731 -0.100663 3.404849 9 1 0 0.376779 -0.198994 3.912201 10 1 0 -0.909996 -0.285152 -0.405855 11 1 0 0.659030 -0.997974 -0.210654 12 8 0 -0.881780 0.928835 1.781048 13 1 0 2.660513 0.587677 0.362032 14 1 0 4.687398 -0.074694 3.884294 15 1 0 2.563990 -0.389638 5.158119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.369385 0.000000 3 C 2.425397 1.502990 0.000000 4 C 3.018607 2.547691 1.400812 0.000000 5 C 4.762135 3.775313 2.402147 2.722784 0.000000 6 C 5.003371 4.233149 2.733038 2.283314 1.397513 7 N 4.322481 3.793656 2.419090 1.338126 2.411213 8 C 3.599056 2.503852 1.399495 2.396314 1.390480 9 H 3.857642 2.691232 2.151393 3.383320 2.168447 10 H 1.010794 2.043788 3.347680 4.006908 5.666903 11 H 1.008877 2.084687 2.597120 2.866315 4.762193 12 O 2.276357 1.223394 2.388925 3.552103 4.276200 13 H 2.843947 2.776626 2.162958 1.089411 3.811293 14 H 6.060857 5.321366 3.821381 3.254023 2.162626 15 H 5.702085 4.662772 3.398397 3.807726 1.085890 6 7 8 9 10 6 C 0.000000 7 N 1.337723 0.000000 8 C 2.395996 2.804193 0.000000 9 H 3.396747 3.889328 1.085822 0.000000 10 H 5.990029 5.322705 4.425024 4.506531 0.000000 11 H 4.822405 4.058352 3.785440 4.209035 1.734375 12 O 4.966010 4.707928 2.931932 2.719886 2.501420 13 H 3.253568 2.061483 3.390901 4.293949 3.754998 14 H 1.088813 2.061901 3.389844 4.312501 7.055528 15 H 2.159724 3.380076 2.162389 2.524391 6.560282 11 12 13 14 15 11 H 0.000000 12 O 3.170735 0.000000 13 H 2.616905 3.831166 0.000000 14 H 5.817972 6.037089 4.117442 0.000000 15 H 5.729108 5.001630 4.895602 2.496133 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8760142 1.1937039 0.9707523 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.8476503632 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.76D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.013913 0.017832 -0.010319 Rot= 0.999998 0.000615 0.000779 0.001740 Ang= 0.23 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.984108279 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001999986 0.003903018 -0.002138831 2 6 -0.004415508 -0.011274876 0.003630116 3 6 0.001897884 0.009638855 0.001346319 4 6 -0.000205610 -0.003890743 -0.001647225 5 6 -0.000200062 -0.000203748 0.000080583 6 6 0.000127156 0.000093315 0.000053722 7 7 0.000016198 0.000084041 -0.000171290 8 6 -0.000494500 -0.000701072 -0.000209315 9 1 0.000026554 -0.000013681 0.000130757 10 1 -0.000016960 0.000064259 -0.000035894 11 1 0.000316495 0.000362162 -0.000104813 12 8 0.001093060 0.002180454 -0.000805754 13 1 -0.000096053 -0.000251141 -0.000131426 14 1 0.000009375 -0.000031466 0.000000224 15 1 -0.000058016 0.000040623 0.000002827 ------------------------------------------------------------------- Cartesian Forces: Max 0.011274876 RMS 0.002614971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005259305 RMS 0.001040382 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 11 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00298 0.01436 0.01682 0.01823 0.02162 Eigenvalues --- 0.02217 0.02380 0.02505 0.02598 0.03644 Eigenvalues --- 0.03904 0.11074 0.12754 0.15708 0.15924 Eigenvalues --- 0.16001 0.16117 0.21954 0.22639 0.23368 Eigenvalues --- 0.23845 0.24906 0.28636 0.32117 0.34968 Eigenvalues --- 0.35291 0.35347 0.35398 0.42000 0.43423 Eigenvalues --- 0.44469 0.45705 0.46150 0.48246 0.48974 Eigenvalues --- 0.56031 0.56827 0.912821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.57656858D-04 EMin= 2.98154029D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01278288 RMS(Int)= 0.00031134 Iteration 2 RMS(Cart)= 0.00035158 RMS(Int)= 0.00016785 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00016785 Iteration 1 RMS(Cart)= 0.00000441 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000287 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000324 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58776 -0.00011 0.00000 -0.00251 -0.00251 2.58525 R2 1.91012 0.00003 0.00000 -0.00032 -0.00032 1.90980 R3 1.90650 -0.00001 0.00000 -0.00050 -0.00050 1.90600 R4 2.84024 0.00001 0.00000 0.00121 0.00121 2.84145 R5 2.31188 -0.00007 0.00000 -0.00028 -0.00028 2.31160 R6 2.64715 -0.00030 0.00000 -0.00095 -0.00095 2.64620 R7 2.64466 -0.00016 0.00000 -0.00046 -0.00046 2.64420 R8 2.52869 -0.00001 0.00000 -0.00014 -0.00014 2.52855 R9 2.05869 0.00006 0.00000 0.00014 0.00014 2.05882 R10 2.64092 0.00040 0.00000 0.00062 0.00061 2.64153 R11 2.62763 -0.00009 0.00000 0.00012 0.00012 2.62774 R12 2.05203 -0.00001 0.00000 -0.00002 -0.00002 2.05202 R13 2.52793 0.00036 0.00000 0.00060 0.00059 2.52852 R14 2.05756 0.00001 0.00000 0.00002 0.00002 2.05758 R15 2.05191 0.00004 0.00000 0.00013 0.00013 2.05203 A1 2.05153 0.00008 0.00000 0.00792 0.00719 2.05871 A2 2.12447 -0.00009 0.00000 0.00467 0.00394 2.12841 A3 2.06562 0.00012 0.00000 0.00653 0.00578 2.07140 A4 2.00947 -0.00039 0.00000 -0.00104 -0.00126 2.00820 A5 2.14144 0.00086 0.00000 0.00357 0.00335 2.14478 A6 2.13011 -0.00020 0.00000 -0.00011 -0.00034 2.12977 A7 2.14000 -0.00062 0.00000 -0.00296 -0.00301 2.13699 A8 2.08026 0.00002 0.00000 0.00209 0.00205 2.08231 A9 2.05393 0.00084 0.00000 0.00306 0.00302 2.05695 A10 2.16510 -0.00035 0.00000 -0.00131 -0.00131 2.16379 A11 2.09562 0.00005 0.00000 -0.00054 -0.00054 2.09508 A12 2.02238 0.00029 0.00000 0.00189 0.00189 2.02427 A13 2.06818 -0.00005 0.00000 0.00008 0.00008 2.06826 A14 2.09998 0.00009 0.00000 0.00005 0.00006 2.10004 A15 2.11495 -0.00004 0.00000 -0.00013 -0.00013 2.11482 A16 2.15796 0.00014 0.00000 0.00053 0.00052 2.15848 A17 2.10077 -0.00007 0.00000 -0.00026 -0.00026 2.10051 A18 2.02436 -0.00006 0.00000 -0.00021 -0.00021 2.02415 A19 2.04458 -0.00012 0.00000 -0.00006 -0.00007 2.04451 A20 2.07443 -0.00041 0.00000 -0.00163 -0.00163 2.07280 A21 2.08352 0.00033 0.00000 0.00219 0.00219 2.08571 A22 2.12523 0.00007 0.00000 -0.00056 -0.00056 2.12467 D1 3.03759 0.00224 0.00000 0.04352 0.04362 3.08122 D2 -0.03448 -0.00215 0.00000 0.00489 0.00493 -0.02955 D3 0.20694 0.00182 0.00000 -0.02720 -0.02724 0.17970 D4 -2.86513 -0.00257 0.00000 -0.06582 -0.06593 -2.93107 D5 0.87266 -0.00526 0.00000 0.00000 0.00001 0.87267 D6 -2.41606 -0.00334 0.00000 0.01808 0.01807 -2.39799 D7 -2.33795 -0.00086 0.00000 0.03851 0.03849 -2.29946 D8 0.65651 0.00107 0.00000 0.05659 0.05656 0.71306 D9 3.05827 0.00094 0.00000 0.00649 0.00648 3.06475 D10 -0.06860 0.00089 0.00000 0.00346 0.00345 -0.06515 D11 0.06171 -0.00089 0.00000 -0.01126 -0.01127 0.05044 D12 -3.06516 -0.00094 0.00000 -0.01429 -0.01430 -3.07946 D13 -3.07220 -0.00090 0.00000 -0.00721 -0.00724 -3.07944 D14 0.06777 -0.00102 0.00000 -0.00924 -0.00927 0.05850 D15 -0.07051 0.00081 0.00000 0.00948 0.00949 -0.06102 D16 3.06946 0.00069 0.00000 0.00744 0.00746 3.07692 D17 -0.01344 0.00038 0.00000 0.00475 0.00474 -0.00870 D18 3.11399 0.00043 0.00000 0.00765 0.00763 3.12163 D19 0.01402 -0.00028 0.00000 -0.00485 -0.00484 0.00918 D20 3.14017 0.00003 0.00000 -0.00016 -0.00016 3.14000 D21 -3.11463 -0.00032 0.00000 -0.00518 -0.00518 -3.11981 D22 0.01151 -0.00001 0.00000 -0.00049 -0.00049 0.01102 D23 0.03591 -0.00030 0.00000 -0.00218 -0.00218 0.03373 D24 -3.10402 -0.00018 0.00000 -0.00010 -0.00010 -3.10413 D25 -3.11874 -0.00026 0.00000 -0.00184 -0.00184 -3.12058 D26 0.02451 -0.00014 0.00000 0.00024 0.00023 0.02475 D27 -0.02567 0.00024 0.00000 0.00362 0.00362 -0.02205 D28 3.13076 -0.00005 0.00000 -0.00088 -0.00088 3.12988 Item Value Threshold Converged? Maximum Force 0.001578 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.057864 0.001800 NO RMS Displacement 0.012858 0.001200 NO Predicted change in Energy=-1.307260D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.024948 -0.328499 0.088963 2 6 0 0.052426 0.312449 1.295103 3 6 0 1.351407 0.131315 2.030454 4 6 0 2.594908 0.338694 1.420889 5 6 0 2.539261 -0.196565 4.090916 6 6 0 3.724729 -0.006764 3.374962 7 7 0 3.764946 0.269168 2.066304 8 6 0 1.330622 -0.105382 3.409385 9 1 0 0.377835 -0.209500 3.919788 10 1 0 -0.897914 -0.280393 -0.417966 11 1 0 0.669019 -0.998952 -0.204638 12 8 0 -0.873744 0.959455 1.764064 13 1 0 2.648498 0.583435 0.360604 14 1 0 4.687881 -0.069988 3.878822 15 1 0 2.569251 -0.398473 5.157440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.368054 0.000000 3 C 2.423875 1.503630 0.000000 4 C 3.013771 2.545726 1.400311 0.000000 5 C 4.754808 3.776243 2.400834 2.723720 0.000000 6 C 4.996136 4.232436 2.731195 2.283471 1.397837 7 N 4.316292 3.792021 2.417738 1.338052 2.412109 8 C 3.593404 2.505704 1.399252 2.397861 1.390542 9 H 3.853779 2.695792 2.152575 3.385325 2.168228 10 H 1.010624 2.046756 3.350180 3.995555 5.670204 11 H 1.008613 2.085469 2.595919 2.853188 4.753253 12 O 2.277113 1.223247 2.389158 3.540432 4.289431 13 H 2.837733 2.772420 2.162235 1.089483 3.812554 14 H 6.053149 5.320648 3.819561 3.254073 2.162770 15 H 5.694227 4.664490 3.397331 3.808660 1.085882 6 7 8 9 10 6 C 0.000000 7 N 1.338037 0.000000 8 C 2.396384 2.805367 0.000000 9 H 3.397004 3.890635 1.085889 0.000000 10 H 5.985817 5.311861 4.432337 4.522020 0.000000 11 H 4.809921 4.043521 3.781183 4.209384 1.736985 12 O 4.967345 4.699498 2.949608 2.753189 2.509793 13 H 3.254683 2.062676 3.392098 4.295631 3.732212 14 H 1.088822 2.062052 3.390105 4.312498 7.050373 15 H 2.160044 3.380910 2.162360 2.523846 6.566607 11 12 13 14 15 11 H 0.000000 12 O 3.176675 0.000000 13 H 2.596494 3.810155 0.000000 14 H 5.804211 6.038511 4.118726 0.000000 15 H 5.720432 5.021273 4.896944 2.496269 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8713825 1.1923861 0.9732334 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.8608782391 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.75D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.003551 -0.002301 0.001506 Rot= 0.999997 0.001761 -0.000074 0.001390 Ang= 0.26 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.984242440 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001457228 0.002834532 -0.001675007 2 6 -0.002014099 -0.005849134 0.001756758 3 6 0.000410757 0.006720200 0.001288204 4 6 -0.000119039 -0.003776610 -0.001237533 5 6 0.000003658 0.000027779 0.000037720 6 6 0.000029497 -0.000094238 -0.000093261 7 7 0.000096698 0.000081564 0.000101742 8 6 0.000006999 -0.000039194 -0.000170207 9 1 0.000019335 -0.000047115 0.000030826 10 1 -0.000026872 0.000010385 -0.000021997 11 1 0.000018508 -0.000006536 -0.000053426 12 8 0.000074498 0.000055425 -0.000000460 13 1 0.000059095 0.000015164 0.000021056 14 1 -0.000012261 0.000031562 0.000002893 15 1 -0.000004001 0.000036216 0.000012693 ------------------------------------------------------------------- Cartesian Forces: Max 0.006720200 RMS 0.001613951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003894910 RMS 0.000718240 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 11 out of 73 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= -1.34D-04 DEPred=-1.31D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 5.2085D-01 3.4213D-01 Trust test= 1.03D+00 RLast= 1.14D-01 DXMaxT set to 3.42D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.01424 0.01681 0.01814 0.02163 Eigenvalues --- 0.02215 0.02373 0.02515 0.02565 0.03629 Eigenvalues --- 0.03918 0.11067 0.12757 0.15706 0.15925 Eigenvalues --- 0.16000 0.16120 0.21958 0.22653 0.23405 Eigenvalues --- 0.23910 0.24913 0.28560 0.32107 0.34968 Eigenvalues --- 0.35291 0.35344 0.35398 0.41970 0.43426 Eigenvalues --- 0.44480 0.45705 0.46158 0.48265 0.48975 Eigenvalues --- 0.56054 0.56828 0.912821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.32419361D-06 EMin= 2.95130168D-03 Quartic linear search produced a step of 0.04608. Iteration 1 RMS(Cart)= 0.00148172 RMS(Int)= 0.00001238 Iteration 2 RMS(Cart)= 0.00000437 RMS(Int)= 0.00001167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001167 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58525 0.00013 -0.00012 0.00011 -0.00001 2.58524 R2 1.90980 0.00004 -0.00001 0.00007 0.00005 1.90985 R3 1.90600 0.00003 -0.00002 0.00004 0.00002 1.90602 R4 2.84145 0.00007 0.00006 0.00022 0.00027 2.84172 R5 2.31160 -0.00003 -0.00001 -0.00002 -0.00003 2.31157 R6 2.64620 -0.00003 -0.00004 0.00002 -0.00002 2.64618 R7 2.64420 -0.00013 -0.00002 -0.00024 -0.00026 2.64394 R8 2.52855 0.00010 -0.00001 0.00017 0.00016 2.52872 R9 2.05882 -0.00001 0.00001 -0.00004 -0.00004 2.05879 R10 2.64153 0.00006 0.00003 0.00000 0.00003 2.64156 R11 2.62774 0.00003 0.00001 0.00007 0.00007 2.62782 R12 2.05202 0.00001 0.00000 0.00002 0.00002 2.05203 R13 2.52852 -0.00003 0.00003 -0.00011 -0.00009 2.52844 R14 2.05758 -0.00001 0.00000 -0.00003 -0.00003 2.05754 R15 2.05203 0.00000 0.00001 0.00000 0.00001 2.05204 A1 2.05871 -0.00002 0.00033 0.00033 0.00061 2.05933 A2 2.12841 0.00005 0.00018 0.00103 0.00116 2.12957 A3 2.07140 -0.00002 0.00027 0.00030 0.00051 2.07191 A4 2.00820 -0.00010 -0.00006 -0.00036 -0.00043 2.00778 A5 2.14478 0.00018 0.00015 0.00032 0.00046 2.14525 A6 2.12977 -0.00002 -0.00002 0.00001 -0.00001 2.12976 A7 2.13699 -0.00021 -0.00014 -0.00074 -0.00088 2.13611 A8 2.08231 0.00019 0.00009 0.00082 0.00091 2.08321 A9 2.05695 0.00017 0.00014 0.00002 0.00016 2.05710 A10 2.16379 -0.00008 -0.00006 0.00004 -0.00002 2.16377 A11 2.09508 0.00010 -0.00003 0.00043 0.00041 2.09548 A12 2.02427 -0.00002 0.00009 -0.00049 -0.00040 2.02386 A13 2.06826 0.00000 0.00000 0.00004 0.00004 2.06830 A14 2.10004 0.00001 0.00000 0.00000 0.00000 2.10004 A15 2.11482 -0.00001 -0.00001 -0.00004 -0.00004 2.11477 A16 2.15848 0.00003 0.00002 -0.00001 0.00001 2.15849 A17 2.10051 -0.00002 -0.00001 -0.00003 -0.00004 2.10047 A18 2.02415 -0.00001 -0.00001 0.00002 0.00001 2.02416 A19 2.04451 -0.00003 0.00000 -0.00006 -0.00006 2.04445 A20 2.07280 -0.00007 -0.00008 0.00003 -0.00004 2.07276 A21 2.08571 0.00008 0.00010 0.00022 0.00032 2.08603 A22 2.12467 -0.00001 -0.00003 -0.00025 -0.00028 2.12439 D1 3.08122 0.00110 0.00201 0.00290 0.00492 3.08614 D2 -0.02955 -0.00107 0.00023 0.00379 0.00402 -0.02552 D3 0.17970 0.00106 -0.00126 -0.00512 -0.00638 0.17331 D4 -2.93107 -0.00111 -0.00304 -0.00424 -0.00728 -2.93835 D5 0.87267 -0.00389 0.00000 0.00000 0.00000 0.87267 D6 -2.39799 -0.00248 0.00083 0.00087 0.00170 -2.39629 D7 -2.29946 -0.00174 0.00177 -0.00087 0.00090 -2.29856 D8 0.71306 -0.00033 0.00261 0.00000 0.00260 0.71566 D9 3.06475 0.00070 0.00030 -0.00052 -0.00022 3.06453 D10 -0.06515 0.00081 0.00016 0.00139 0.00155 -0.06360 D11 0.05044 -0.00070 -0.00052 -0.00143 -0.00195 0.04849 D12 -3.07946 -0.00058 -0.00066 0.00048 -0.00018 -3.07964 D13 -3.07944 -0.00067 -0.00033 0.00065 0.00031 -3.07913 D14 0.05850 -0.00076 -0.00043 0.00038 -0.00005 0.05845 D15 -0.06102 0.00065 0.00044 0.00142 0.00186 -0.05916 D16 3.07692 0.00055 0.00034 0.00115 0.00149 3.07841 D17 -0.00870 0.00031 0.00022 0.00116 0.00138 -0.00733 D18 3.12163 0.00020 0.00035 -0.00068 -0.00032 3.12130 D19 0.00918 -0.00014 -0.00022 0.00100 0.00078 0.00996 D20 3.14000 0.00000 -0.00001 -0.00077 -0.00078 3.13922 D21 -3.11981 -0.00020 -0.00024 0.00094 0.00070 -3.11910 D22 0.01102 -0.00006 -0.00002 -0.00084 -0.00086 0.01016 D23 0.03373 -0.00027 -0.00010 -0.00122 -0.00133 0.03241 D24 -3.10413 -0.00017 0.00000 -0.00095 -0.00095 -3.10508 D25 -3.12058 -0.00021 -0.00008 -0.00116 -0.00125 -3.12183 D26 0.02475 -0.00011 0.00001 -0.00088 -0.00087 0.02388 D27 -0.02205 0.00013 0.00017 -0.00093 -0.00076 -0.02281 D28 3.12988 -0.00001 -0.00004 0.00078 0.00074 3.13062 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.003808 0.001800 NO RMS Displacement 0.001482 0.001200 NO Predicted change in Energy=-9.426358D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.025169 -0.330158 0.090157 2 6 0 0.051735 0.312317 1.295508 3 6 0 1.350565 0.131280 2.031443 4 6 0 2.593747 0.337569 1.420884 5 6 0 2.539550 -0.196447 4.091142 6 6 0 3.724667 -0.007096 3.374453 7 7 0 3.764205 0.268656 2.065782 8 6 0 1.330509 -0.105916 3.410158 9 1 0 0.378161 -0.210635 3.921265 10 1 0 -0.896212 -0.279097 -0.419837 11 1 0 0.671034 -0.997396 -0.205506 12 8 0 -0.873831 0.961132 1.763119 13 1 0 2.647129 0.582505 0.360655 14 1 0 4.688007 -0.069125 3.878065 15 1 0 2.570080 -0.397589 5.157804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.368049 0.000000 3 C 2.423667 1.503774 0.000000 4 C 3.012543 2.545227 1.400299 0.000000 5 C 4.754319 3.776723 2.400719 2.723672 0.000000 6 C 4.995222 4.232548 2.731150 2.283464 1.397855 7 N 4.315209 3.791789 2.417790 1.338139 2.412091 8 C 3.593126 2.506377 1.399113 2.397845 1.390581 9 H 3.854134 2.697152 2.152650 3.385447 2.168102 10 H 1.010651 2.047140 3.350401 3.993537 5.670998 11 H 1.008624 2.086126 2.596077 2.850281 4.753321 12 O 2.277380 1.223231 2.389266 3.539781 4.290787 13 H 2.836777 2.771827 2.162456 1.089463 3.812463 14 H 6.052306 5.320725 3.819514 3.254084 2.162748 15 H 5.693936 4.665121 3.397212 3.808620 1.085890 6 7 8 9 10 6 C 0.000000 7 N 1.337991 0.000000 8 C 2.396462 2.805445 0.000000 9 H 3.396989 3.890736 1.085893 0.000000 10 H 5.985243 5.310162 4.433637 4.524807 0.000000 11 H 4.808479 4.040958 3.781887 4.211295 1.737283 12 O 4.967901 4.699203 2.951346 2.756468 2.510770 13 H 3.254489 2.062479 3.392179 4.295956 3.729181 14 H 1.088805 2.062007 3.390145 4.312385 7.049790 15 H 2.160068 3.380889 2.162378 2.523587 6.568051 11 12 13 14 15 11 H 0.000000 12 O 3.177723 0.000000 13 H 2.592600 3.808861 0.000000 14 H 5.802871 6.038912 4.118492 0.000000 15 H 5.721122 5.023000 4.896852 2.496244 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8708553 1.1923478 0.9733384 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.8574626394 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.74D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.001053 -0.001078 0.000601 Rot= 1.000000 0.000196 -0.000051 0.000143 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.984243455 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001325635 0.002868340 -0.001647677 2 6 -0.001820648 -0.005762487 0.001732489 3 6 0.000376873 0.006505462 0.001041100 4 6 0.000017285 -0.003583581 -0.001091612 5 6 0.000001633 -0.000031664 0.000010450 6 6 0.000005262 0.000063834 -0.000013159 7 7 0.000037496 -0.000031965 0.000024094 8 6 0.000014880 0.000030233 -0.000052566 9 1 0.000005875 -0.000011808 0.000014137 10 1 0.000007497 -0.000000697 -0.000003167 11 1 -0.000012363 0.000011662 0.000004860 12 8 0.000025862 -0.000037830 -0.000021776 13 1 0.000015560 -0.000012514 0.000002272 14 1 0.000001158 -0.000012587 0.000000789 15 1 -0.000002005 0.000005603 -0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.006505462 RMS 0.001562187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003824958 RMS 0.000703604 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 11 out of 73 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= -1.02D-06 DEPred=-9.43D-07 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-02 DXNew= 5.7539D-01 3.9345D-02 Trust test= 1.08D+00 RLast= 1.31D-02 DXMaxT set to 3.42D-01 ITU= 1 1 0 Eigenvalues --- 0.00263 0.01417 0.01677 0.01786 0.02149 Eigenvalues --- 0.02252 0.02355 0.02513 0.02991 0.03625 Eigenvalues --- 0.03983 0.11053 0.12781 0.15549 0.15776 Eigenvalues --- 0.15992 0.16071 0.21532 0.22037 0.23387 Eigenvalues --- 0.23770 0.24793 0.27867 0.32216 0.34972 Eigenvalues --- 0.35291 0.35353 0.35401 0.41883 0.43432 Eigenvalues --- 0.44395 0.45687 0.46162 0.48153 0.49000 Eigenvalues --- 0.55954 0.56574 0.914121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.05807448D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09889 -0.09889 Iteration 1 RMS(Cart)= 0.00057717 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000112 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58524 0.00002 0.00000 -0.00004 -0.00004 2.58520 R2 1.90985 0.00000 0.00001 -0.00004 -0.00003 1.90982 R3 1.90602 -0.00002 0.00000 -0.00008 -0.00008 1.90594 R4 2.84172 0.00003 0.00003 0.00010 0.00013 2.84185 R5 2.31157 -0.00005 0.00000 -0.00005 -0.00005 2.31152 R6 2.64618 -0.00003 0.00000 0.00002 0.00001 2.64620 R7 2.64394 -0.00006 -0.00003 -0.00009 -0.00012 2.64383 R8 2.52872 0.00004 0.00002 0.00007 0.00009 2.52881 R9 2.05879 0.00000 0.00000 -0.00001 -0.00002 2.05877 R10 2.64156 0.00004 0.00000 0.00001 0.00002 2.64158 R11 2.62782 0.00001 0.00001 0.00001 0.00002 2.62784 R12 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R13 2.52844 0.00002 -0.00001 -0.00002 -0.00003 2.52841 R14 2.05754 0.00000 0.00000 0.00001 0.00000 2.05755 R15 2.05204 0.00000 0.00000 0.00001 0.00001 2.05205 A1 2.05933 0.00001 0.00006 0.00027 0.00032 2.05965 A2 2.12957 0.00000 0.00011 0.00023 0.00034 2.12991 A3 2.07191 0.00000 0.00005 0.00018 0.00023 2.07214 A4 2.00778 0.00002 -0.00004 0.00003 -0.00001 2.00777 A5 2.14525 0.00005 0.00005 -0.00009 -0.00004 2.14520 A6 2.12976 -0.00001 0.00000 0.00005 0.00005 2.12981 A7 2.13611 -0.00006 -0.00009 -0.00025 -0.00034 2.13577 A8 2.08321 0.00007 0.00009 0.00028 0.00037 2.08358 A9 2.05710 0.00014 0.00002 0.00000 0.00001 2.05712 A10 2.16377 -0.00007 0.00000 0.00000 0.00000 2.16376 A11 2.09548 0.00005 0.00004 0.00013 0.00017 2.09565 A12 2.02386 0.00002 -0.00004 -0.00012 -0.00016 2.02370 A13 2.06830 0.00000 0.00000 0.00000 0.00001 2.06830 A14 2.10004 0.00001 0.00000 0.00003 0.00003 2.10007 A15 2.11477 0.00000 0.00000 -0.00003 -0.00003 2.11474 A16 2.15849 0.00003 0.00000 0.00000 0.00000 2.15849 A17 2.10047 -0.00002 0.00000 -0.00002 -0.00003 2.10045 A18 2.02416 -0.00001 0.00000 0.00003 0.00003 2.02420 A19 2.04445 -0.00001 -0.00001 -0.00001 -0.00002 2.04443 A20 2.07276 -0.00005 0.00000 0.00002 0.00002 2.07278 A21 2.08603 0.00004 0.00003 0.00010 0.00013 2.08616 A22 2.12439 0.00001 -0.00003 -0.00012 -0.00015 2.12424 D1 3.08614 0.00105 0.00049 0.00143 0.00191 3.08805 D2 -0.02552 -0.00104 0.00040 0.00175 0.00215 -0.02338 D3 0.17331 0.00104 -0.00063 -0.00201 -0.00264 0.17067 D4 -2.93835 -0.00105 -0.00072 -0.00169 -0.00241 -2.94076 D5 0.87267 -0.00382 0.00000 0.00000 0.00000 0.87266 D6 -2.39629 -0.00246 0.00017 0.00020 0.00037 -2.39592 D7 -2.29856 -0.00175 0.00009 -0.00032 -0.00023 -2.29880 D8 0.71566 -0.00038 0.00026 -0.00012 0.00014 0.71580 D9 3.06453 0.00070 -0.00002 0.00033 0.00031 3.06484 D10 -0.06360 0.00076 0.00015 -0.00030 -0.00014 -0.06375 D11 0.04849 -0.00064 -0.00019 0.00011 -0.00008 0.04841 D12 -3.07964 -0.00058 -0.00002 -0.00052 -0.00053 -3.08017 D13 -3.07913 -0.00069 0.00003 -0.00026 -0.00023 -3.07936 D14 0.05845 -0.00076 -0.00001 0.00018 0.00017 0.05862 D15 -0.05916 0.00060 0.00018 -0.00009 0.00010 -0.05907 D16 3.07841 0.00053 0.00015 0.00035 0.00050 3.07891 D17 -0.00733 0.00026 0.00014 -0.00040 -0.00026 -0.00759 D18 3.12130 0.00020 -0.00003 0.00021 0.00018 3.12148 D19 0.00996 -0.00017 0.00008 -0.00067 -0.00059 0.00937 D20 3.13922 0.00003 -0.00008 0.00040 0.00033 3.13955 D21 -3.11910 -0.00023 0.00007 -0.00053 -0.00046 -3.11956 D22 0.01016 -0.00003 -0.00008 0.00054 0.00046 0.01062 D23 0.03241 -0.00023 -0.00013 0.00034 0.00021 0.03262 D24 -3.10508 -0.00016 -0.00009 -0.00011 -0.00020 -3.10528 D25 -3.12183 -0.00017 -0.00012 0.00020 0.00008 -3.12175 D26 0.02388 -0.00009 -0.00009 -0.00025 -0.00033 0.02354 D27 -0.02281 0.00016 -0.00008 0.00068 0.00061 -0.02220 D28 3.13062 -0.00003 0.00007 -0.00035 -0.00027 3.13035 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001662 0.001800 YES RMS Displacement 0.000577 0.001200 YES Predicted change in Energy=-1.028938D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.368 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0107 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0086 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5038 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2232 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4003 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3991 -DE/DX = -0.0001 ! ! R8 R(4,7) 1.3381 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3979 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3906 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.338 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,10) 117.9907 -DE/DX = 0.0 ! ! A2 A(2,1,11) 122.0153 -DE/DX = 0.0 ! ! A3 A(10,1,11) 118.7117 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.0371 -DE/DX = 0.0 ! ! A5 A(1,2,12) 122.9136 -DE/DX = 0.0 ! ! A6 A(3,2,12) 122.0263 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.3902 -DE/DX = -0.0001 ! ! A8 A(2,3,8) 119.3593 -DE/DX = 0.0001 ! ! A9 A(4,3,8) 117.8634 -DE/DX = 0.0001 ! ! A10 A(3,4,7) 123.9747 -DE/DX = -0.0001 ! ! A11 A(3,4,13) 120.0624 -DE/DX = 0.0 ! ! A12 A(7,4,13) 115.9588 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.5048 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.3236 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.1677 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.6722 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.3482 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.9761 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.1384 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.7603 -DE/DX = -0.0001 ! ! A21 A(3,8,9) 119.5207 -DE/DX = 0.0 ! ! A22 A(5,8,9) 121.7186 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 176.8227 -DE/DX = 0.0011 ! ! D2 D(10,1,2,12) -1.4624 -DE/DX = -0.001 ! ! D3 D(11,1,2,3) 9.9301 -DE/DX = 0.001 ! ! D4 D(11,1,2,12) -168.3549 -DE/DX = -0.001 ! ! D5 D(1,2,3,4) 50.0001 -DE/DX = -0.0038 ! ! D6 D(1,2,3,8) -137.2975 -DE/DX = -0.0025 ! ! D7 D(12,2,3,4) -131.698 -DE/DX = -0.0017 ! ! D8 D(12,2,3,8) 41.0044 -DE/DX = -0.0004 ! ! D9 D(2,3,4,7) 175.5844 -DE/DX = 0.0007 ! ! D10 D(2,3,4,13) -3.6441 -DE/DX = 0.0008 ! ! D11 D(8,3,4,7) 2.7783 -DE/DX = -0.0006 ! ! D12 D(8,3,4,13) -176.4503 -DE/DX = -0.0006 ! ! D13 D(2,3,8,5) -176.4211 -DE/DX = -0.0007 ! ! D14 D(2,3,8,9) 3.3488 -DE/DX = -0.0008 ! ! D15 D(4,3,8,5) -3.3898 -DE/DX = 0.0006 ! ! D16 D(4,3,8,9) 176.3801 -DE/DX = 0.0005 ! ! D17 D(3,4,7,6) -0.4198 -DE/DX = 0.0003 ! ! D18 D(13,4,7,6) 178.8376 -DE/DX = 0.0002 ! ! D19 D(8,5,6,7) 0.5707 -DE/DX = -0.0002 ! ! D20 D(8,5,6,14) 179.8642 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) -178.7115 -DE/DX = -0.0002 ! ! D22 D(15,5,6,14) 0.582 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) 1.8567 -DE/DX = -0.0002 ! ! D24 D(6,5,8,9) -177.9079 -DE/DX = -0.0002 ! ! D25 D(15,5,8,3) -178.8674 -DE/DX = -0.0002 ! ! D26 D(15,5,8,9) 1.368 -DE/DX = -0.0001 ! ! D27 D(5,6,7,4) -1.3069 -DE/DX = 0.0002 ! ! D28 D(14,6,7,4) 179.3713 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01371480 RMS(Int)= 0.00799098 Iteration 2 RMS(Cart)= 0.00018179 RMS(Int)= 0.00799025 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00799025 Iteration 1 RMS(Cart)= 0.00749729 RMS(Int)= 0.00435302 Iteration 2 RMS(Cart)= 0.00409194 RMS(Int)= 0.00486262 Iteration 3 RMS(Cart)= 0.00223075 RMS(Int)= 0.00549154 Iteration 4 RMS(Cart)= 0.00121532 RMS(Int)= 0.00590556 Iteration 5 RMS(Cart)= 0.00066188 RMS(Int)= 0.00614756 Iteration 6 RMS(Cart)= 0.00036039 RMS(Int)= 0.00628359 Iteration 7 RMS(Cart)= 0.00019621 RMS(Int)= 0.00635882 Iteration 8 RMS(Cart)= 0.00010682 RMS(Int)= 0.00640012 Iteration 9 RMS(Cart)= 0.00005815 RMS(Int)= 0.00642269 Iteration 10 RMS(Cart)= 0.00003166 RMS(Int)= 0.00643501 Iteration 11 RMS(Cart)= 0.00001723 RMS(Int)= 0.00644172 Iteration 12 RMS(Cart)= 0.00000938 RMS(Int)= 0.00644538 Iteration 13 RMS(Cart)= 0.00000511 RMS(Int)= 0.00644737 Iteration 14 RMS(Cart)= 0.00000278 RMS(Int)= 0.00644846 Iteration 15 RMS(Cart)= 0.00000151 RMS(Int)= 0.00644905 Iteration 16 RMS(Cart)= 0.00000082 RMS(Int)= 0.00644937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.042628 -0.352411 0.102432 2 6 0 0.065716 0.336283 1.279635 3 6 0 1.359658 0.132152 2.018304 4 6 0 2.606973 0.360524 1.423295 5 6 0 2.536398 -0.208376 4.084685 6 6 0 3.725849 -0.005901 3.379626 7 7 0 3.773128 0.288621 2.075730 8 6 0 1.332198 -0.114566 3.395594 9 1 0 0.376842 -0.226212 3.899596 10 1 0 -0.919582 -0.302822 -0.397456 11 1 0 0.636472 -1.043620 -0.177564 12 8 0 -0.849610 1.001669 1.744069 13 1 0 2.667479 0.625020 0.368149 14 1 0 4.685720 -0.069838 3.889592 15 1 0 2.559561 -0.420524 5.149404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.368154 0.000000 3 C 2.423174 1.503858 0.000000 4 C 3.045216 2.545430 1.400708 0.000000 5 C 4.746626 3.777463 2.402209 2.722430 0.000000 6 C 5.006145 4.233630 2.733334 2.283284 1.397461 7 N 4.343365 3.792221 2.419218 1.338192 2.410893 8 C 3.576539 2.506895 1.399482 2.395981 1.390592 9 H 3.822346 2.697665 2.152582 3.383756 2.167546 10 H 1.010641 2.047413 3.349632 4.023897 5.660592 11 H 1.008635 2.086462 2.593699 2.901248 4.740688 12 O 2.275901 1.223217 2.390007 3.530146 4.290425 13 H 2.893209 2.771885 2.162481 1.089473 3.811085 14 H 6.064628 5.321771 3.821676 3.254078 2.162600 15 H 5.678729 4.665526 3.398383 3.807384 1.085896 6 7 8 9 10 6 C 0.000000 7 N 1.337582 0.000000 8 C 2.396169 2.804057 0.000000 9 H 3.396284 3.889254 1.085904 0.000000 10 H 5.994542 5.337413 4.415108 4.489013 0.000000 11 H 4.824387 4.085438 3.756945 4.166389 1.737365 12 O 4.962365 4.689151 2.955301 2.767341 2.508530 13 H 3.253798 2.061906 3.390484 4.294500 3.783391 14 H 1.088810 2.061896 3.390007 4.311726 7.060629 15 H 2.159688 3.379808 2.162379 2.522705 6.548737 11 12 13 14 15 11 H 0.000000 12 O 3.175582 0.000000 13 H 2.684614 3.795383 0.000000 14 H 5.821205 6.032518 4.117850 0.000000 15 H 5.697641 5.024081 4.895428 2.496129 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8763751 1.1853479 0.9765535 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.7486627442 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.77D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.014538 0.016574 -0.010713 Rot= 0.999998 0.000665 0.000821 0.001671 Ang= 0.23 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.983338014 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.002256067 0.003970402 -0.002515375 2 6 -0.004991520 -0.011447711 0.004175674 3 6 0.002112156 0.010187847 0.001555893 4 6 -0.000186537 -0.004234799 -0.001843330 5 6 -0.000201982 -0.000198286 0.000088760 6 6 0.000131139 0.000072943 0.000070134 7 7 0.000012460 0.000094578 -0.000214844 8 6 -0.000541376 -0.000729036 -0.000259432 9 1 0.000022925 -0.000031938 0.000134654 10 1 -0.000024299 0.000047999 -0.000038047 11 1 0.000318404 0.000348795 -0.000155697 12 8 0.001213000 0.002132104 -0.000889804 13 1 -0.000066416 -0.000231808 -0.000115522 14 1 0.000010774 -0.000025950 0.000003626 15 1 -0.000064794 0.000044861 0.000003310 ------------------------------------------------------------------- Cartesian Forces: Max 0.011447711 RMS 0.002752148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005629595 RMS 0.001104061 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 12 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00263 0.01423 0.01677 0.01786 0.02149 Eigenvalues --- 0.02252 0.02356 0.02513 0.02991 0.03628 Eigenvalues --- 0.03991 0.11053 0.12782 0.15548 0.15776 Eigenvalues --- 0.15991 0.16071 0.21458 0.22034 0.23356 Eigenvalues --- 0.23762 0.24773 0.27864 0.32188 0.34972 Eigenvalues --- 0.35290 0.35349 0.35400 0.41882 0.43428 Eigenvalues --- 0.44388 0.45685 0.46162 0.48152 0.49001 Eigenvalues --- 0.55951 0.56574 0.914131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.78623662D-04 EMin= 2.62915750D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01532538 RMS(Int)= 0.00051723 Iteration 2 RMS(Cart)= 0.00050379 RMS(Int)= 0.00032775 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00032775 Iteration 1 RMS(Cart)= 0.00000446 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000287 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000324 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58544 -0.00007 0.00000 -0.00251 -0.00251 2.58292 R2 1.90983 0.00004 0.00000 -0.00048 -0.00048 1.90936 R3 1.90604 0.00002 0.00000 -0.00094 -0.00094 1.90511 R4 2.84188 0.00010 0.00000 0.00251 0.00251 2.84439 R5 2.31154 -0.00008 0.00000 -0.00071 -0.00071 2.31083 R6 2.64695 -0.00030 0.00000 -0.00090 -0.00090 2.64606 R7 2.64464 -0.00019 0.00000 -0.00149 -0.00149 2.64315 R8 2.52882 -0.00003 0.00000 0.00062 0.00062 2.52943 R9 2.05881 0.00005 0.00000 -0.00004 -0.00004 2.05877 R10 2.64082 0.00041 0.00000 0.00080 0.00080 2.64161 R11 2.62784 -0.00010 0.00000 0.00028 0.00028 2.62812 R12 2.05205 -0.00001 0.00000 -0.00002 -0.00002 2.05202 R13 2.52766 0.00040 0.00000 0.00036 0.00035 2.52802 R14 2.05755 0.00001 0.00000 0.00004 0.00004 2.05759 R15 2.05206 0.00005 0.00000 0.00024 0.00024 2.05230 A1 2.05964 0.00007 0.00000 0.00818 0.00668 2.06632 A2 2.12998 -0.00008 0.00000 0.00545 0.00395 2.13393 A3 2.07207 0.00009 0.00000 0.00602 0.00450 2.07657 A4 2.00693 -0.00024 0.00000 -0.00095 -0.00116 2.00577 A5 2.14272 0.00090 0.00000 0.00347 0.00326 2.14598 A6 2.13080 -0.00034 0.00000 0.00011 -0.00011 2.13069 A7 2.13579 -0.00052 0.00000 -0.00542 -0.00551 2.13028 A8 2.08339 -0.00010 0.00000 0.00498 0.00491 2.08831 A9 2.05361 0.00089 0.00000 0.00335 0.00329 2.05690 A10 2.16535 -0.00037 0.00000 -0.00140 -0.00140 2.16395 A11 2.09491 0.00009 0.00000 0.00109 0.00108 2.09599 A12 2.02287 0.00027 0.00000 0.00036 0.00035 2.02323 A13 2.06835 -0.00005 0.00000 0.00012 0.00012 2.06847 A14 2.09999 0.00010 0.00000 0.00032 0.00032 2.10031 A15 2.11475 -0.00004 0.00000 -0.00045 -0.00044 2.11431 A16 2.15773 0.00014 0.00000 0.00056 0.00053 2.15826 A17 2.10081 -0.00007 0.00000 -0.00048 -0.00049 2.10031 A18 2.02455 -0.00007 0.00000 0.00005 0.00005 2.02460 A19 2.04463 -0.00013 0.00000 -0.00024 -0.00024 2.04438 A20 2.07440 -0.00042 0.00000 -0.00153 -0.00153 2.07287 A21 2.08536 0.00035 0.00000 0.00335 0.00335 2.08872 A22 2.12342 0.00008 0.00000 -0.00182 -0.00182 2.12160 D1 3.06413 0.00233 0.00000 0.05638 0.05649 3.12062 D2 0.00053 -0.00226 0.00000 0.01898 0.01903 0.01956 D3 0.14677 0.00191 0.00000 -0.04541 -0.04546 0.10131 D4 -2.91683 -0.00268 0.00000 -0.08281 -0.08292 -2.99974 D5 0.95993 -0.00563 0.00000 0.00000 0.00001 0.95993 D6 -2.33980 -0.00355 0.00000 0.02226 0.02225 -2.31756 D7 -2.25907 -0.00101 0.00000 0.03729 0.03727 -2.22180 D8 0.72438 0.00106 0.00000 0.05954 0.05951 0.78390 D9 3.04906 0.00100 0.00000 0.00893 0.00888 3.05794 D10 -0.08112 0.00097 0.00000 0.00394 0.00391 -0.07721 D11 0.06305 -0.00096 0.00000 -0.01313 -0.01314 0.04991 D12 -3.06713 -0.00099 0.00000 -0.01811 -0.01811 -3.08524 D13 -3.06368 -0.00098 0.00000 -0.00874 -0.00881 -3.07249 D14 0.07621 -0.00111 0.00000 -0.00803 -0.00810 0.06811 D15 -0.07283 0.00088 0.00000 0.01168 0.01170 -0.06114 D16 3.06706 0.00075 0.00000 0.01238 0.01241 3.07947 D17 -0.01362 0.00041 0.00000 0.00357 0.00355 -0.01007 D18 3.11699 0.00044 0.00000 0.00837 0.00834 3.12533 D19 0.01293 -0.00029 0.00000 -0.00848 -0.00847 0.00446 D20 3.13903 0.00003 0.00000 0.00184 0.00184 3.14087 D21 -3.11449 -0.00034 0.00000 -0.00801 -0.00801 -3.12249 D22 0.01161 -0.00002 0.00000 0.00231 0.00230 0.01392 D23 0.03814 -0.00033 0.00000 -0.00185 -0.00186 0.03628 D24 -3.10171 -0.00021 0.00000 -0.00257 -0.00259 -3.10430 D25 -3.11776 -0.00028 0.00000 -0.00232 -0.00232 -3.12008 D26 0.02557 -0.00015 0.00000 -0.00304 -0.00305 0.02252 D27 -0.02562 0.00025 0.00000 0.00764 0.00764 -0.01799 D28 3.13084 -0.00005 0.00000 -0.00226 -0.00226 3.12858 Item Value Threshold Converged? Maximum Force 0.001612 0.000450 NO RMS Force 0.000389 0.000300 NO Maximum Displacement 0.058069 0.001800 NO RMS Displacement 0.015411 0.001200 NO Predicted change in Energy=-1.424939D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.046811 -0.372347 0.117911 2 6 0 0.058544 0.331274 1.284969 3 6 0 1.353379 0.137709 2.027616 4 6 0 2.596887 0.361673 1.424140 5 6 0 2.538658 -0.211451 4.085759 6 6 0 3.724647 -0.001049 3.376368 7 7 0 3.766282 0.291256 2.071589 8 6 0 1.330918 -0.118371 3.402486 9 1 0 0.379141 -0.238692 3.911507 10 1 0 -0.902460 -0.295402 -0.413905 11 1 0 0.651231 -1.038740 -0.173639 12 8 0 -0.842654 1.032398 1.722693 13 1 0 2.652745 0.616383 0.366355 14 1 0 4.686810 -0.066022 3.881909 15 1 0 2.566860 -0.428618 5.149332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366823 0.000000 3 C 2.422325 1.505188 0.000000 4 C 3.038776 2.542338 1.400234 0.000000 5 C 4.738603 3.780205 2.400574 2.723248 0.000000 6 C 4.997929 4.233758 2.731538 2.283550 1.397882 7 N 4.335540 3.790474 2.418184 1.338519 2.411775 8 C 3.570864 2.510975 1.398695 2.397284 1.390742 9 H 3.819774 2.706723 2.154035 3.386124 2.166708 10 H 1.010388 2.049981 3.352226 4.006943 5.665273 11 H 1.008139 2.087044 2.592791 2.880908 4.731729 12 O 2.276401 1.222839 2.390818 3.517024 4.308656 13 H 2.885639 2.766770 2.162700 1.089453 3.812125 14 H 6.055467 5.321916 3.819905 3.254432 2.162697 15 H 5.670065 4.669303 3.396818 3.808217 1.085884 6 7 8 9 10 6 C 0.000000 7 N 1.337768 0.000000 8 C 2.396745 2.805366 0.000000 9 H 3.396360 3.890870 1.086030 0.000000 10 H 5.988567 5.321560 4.425399 4.511641 0.000000 11 H 4.808870 4.063678 3.754693 4.171634 1.739033 12 O 4.966175 4.681166 2.978320 2.810580 2.516284 13 H 3.254286 2.062401 3.391929 4.297504 3.752285 14 H 1.088830 2.062105 3.390368 4.311230 7.053125 15 H 2.160251 3.380730 2.162239 2.520793 6.557708 11 12 13 14 15 11 H 0.000000 12 O 3.180784 0.000000 13 H 2.652750 3.772339 0.000000 14 H 5.803408 6.036863 4.118522 0.000000 15 H 5.689982 5.049872 4.896558 2.496402 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8718101 1.1834292 0.9789929 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.7377790308 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.75D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.006249 -0.006035 0.002838 Rot= 0.999996 0.002281 -0.000173 0.001532 Ang= 0.32 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.983479542 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001588269 0.002934555 -0.001973043 2 6 -0.002107978 -0.006259031 0.002388124 3 6 0.000475986 0.007236042 0.000568825 4 6 0.000412504 -0.004174848 -0.001064004 5 6 0.000032670 0.000302245 -0.000008800 6 6 -0.000019866 -0.000605438 0.000012075 7 7 -0.000210364 0.000317883 -0.000086877 8 6 -0.000108385 -0.000261833 0.000240054 9 1 -0.000017339 0.000055917 -0.000064482 10 1 -0.000143813 0.000044347 -0.000049707 11 1 0.000227920 -0.000154590 -0.000106134 12 8 -0.000043333 0.000264333 0.000134367 13 1 -0.000094988 0.000106726 -0.000007817 14 1 -0.000006624 0.000174078 0.000012432 15 1 0.000015340 0.000019614 0.000004986 ------------------------------------------------------------------- Cartesian Forces: Max 0.007236042 RMS 0.001744852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004149289 RMS 0.000769957 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 12 out of 73 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= -1.42D-04 DEPred=-1.42D-04 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 5.7539D-01 4.1851D-01 Trust test= 9.93D-01 RLast= 1.40D-01 DXMaxT set to 4.19D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00263 0.01419 0.01675 0.01812 0.02148 Eigenvalues --- 0.02254 0.02358 0.02534 0.02929 0.03650 Eigenvalues --- 0.03891 0.11040 0.12785 0.15579 0.15775 Eigenvalues --- 0.15994 0.16070 0.21553 0.22039 0.23372 Eigenvalues --- 0.23738 0.24815 0.27891 0.32173 0.34972 Eigenvalues --- 0.35290 0.35345 0.35401 0.41855 0.43479 Eigenvalues --- 0.44400 0.45690 0.46178 0.48134 0.49042 Eigenvalues --- 0.55925 0.56591 0.914421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.43881397D-06 EMin= 2.62544765D-03 Quartic linear search produced a step of 0.02024. Iteration 1 RMS(Cart)= 0.00132254 RMS(Int)= 0.00000871 Iteration 2 RMS(Cart)= 0.00000285 RMS(Int)= 0.00000821 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000821 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58292 0.00023 -0.00005 0.00031 0.00026 2.58318 R2 1.90936 0.00015 -0.00001 0.00028 0.00027 1.90962 R3 1.90511 0.00029 -0.00002 0.00059 0.00057 1.90568 R4 2.84439 -0.00019 0.00005 -0.00062 -0.00057 2.84382 R5 2.31083 0.00023 -0.00001 0.00020 0.00019 2.31102 R6 2.64606 -0.00009 -0.00002 -0.00021 -0.00023 2.64583 R7 2.64315 0.00013 -0.00003 0.00046 0.00043 2.64358 R8 2.52943 -0.00020 0.00001 -0.00035 -0.00033 2.52910 R9 2.05877 0.00003 0.00000 0.00011 0.00010 2.05887 R10 2.64161 -0.00001 0.00002 -0.00014 -0.00012 2.64149 R11 2.62812 -0.00001 0.00001 0.00001 0.00002 2.62814 R12 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R13 2.52802 0.00013 0.00001 0.00021 0.00022 2.52824 R14 2.05759 -0.00001 0.00000 -0.00001 -0.00001 2.05758 R15 2.05230 -0.00002 0.00000 -0.00007 -0.00006 2.05223 A1 2.06632 -0.00006 0.00014 -0.00023 -0.00013 2.06619 A2 2.13393 0.00003 0.00008 0.00022 0.00026 2.13419 A3 2.07657 0.00003 0.00009 0.00050 0.00055 2.07712 A4 2.00577 -0.00004 -0.00002 -0.00034 -0.00037 2.00540 A5 2.14598 0.00029 0.00007 0.00079 0.00085 2.14683 A6 2.13069 -0.00016 0.00000 -0.00040 -0.00041 2.13028 A7 2.13028 0.00021 -0.00011 0.00093 0.00082 2.13110 A8 2.08831 -0.00024 0.00010 -0.00109 -0.00099 2.08732 A9 2.05690 0.00019 0.00007 0.00013 0.00019 2.05709 A10 2.16395 -0.00007 -0.00003 -0.00008 -0.00011 2.16384 A11 2.09599 -0.00006 0.00002 -0.00064 -0.00062 2.09537 A12 2.02323 0.00013 0.00001 0.00070 0.00070 2.02393 A13 2.06847 -0.00002 0.00000 -0.00002 -0.00002 2.06845 A14 2.10031 0.00000 0.00001 -0.00009 -0.00009 2.10023 A15 2.11431 0.00002 -0.00001 0.00013 0.00012 2.11443 A16 2.15826 0.00004 0.00001 -0.00002 -0.00002 2.15825 A17 2.10031 0.00000 -0.00001 0.00009 0.00007 2.10039 A18 2.02460 -0.00004 0.00000 -0.00010 -0.00011 2.02449 A19 2.04438 0.00002 0.00000 0.00013 0.00013 2.04451 A20 2.07287 -0.00013 -0.00003 -0.00012 -0.00015 2.07272 A21 2.08872 -0.00001 0.00007 -0.00047 -0.00040 2.08831 A22 2.12160 0.00014 -0.00004 0.00058 0.00054 2.12215 D1 3.12062 0.00118 0.00114 0.00162 0.00276 3.12338 D2 0.01956 -0.00117 0.00039 0.00050 0.00088 0.02044 D3 0.10131 0.00113 -0.00092 -0.00309 -0.00401 0.09731 D4 -2.99974 -0.00122 -0.00168 -0.00421 -0.00589 -3.00563 D5 0.95993 -0.00415 0.00000 0.00000 0.00000 0.95993 D6 -2.31756 -0.00268 0.00045 -0.00025 0.00020 -2.31735 D7 -2.22180 -0.00181 0.00075 0.00114 0.00189 -2.21991 D8 0.78390 -0.00035 0.00120 0.00089 0.00210 0.78599 D9 3.05794 0.00068 0.00018 -0.00149 -0.00131 3.05664 D10 -0.07721 0.00088 0.00008 0.00330 0.00338 -0.07383 D11 0.04991 -0.00073 -0.00027 -0.00115 -0.00142 0.04849 D12 -3.08524 -0.00053 -0.00037 0.00363 0.00327 -3.08198 D13 -3.07249 -0.00072 -0.00018 0.00145 0.00127 -3.07123 D14 0.06811 -0.00088 -0.00016 -0.00148 -0.00164 0.06647 D15 -0.06114 0.00069 0.00024 0.00128 0.00151 -0.05962 D16 3.07947 0.00053 0.00025 -0.00165 -0.00139 3.07808 D17 -0.01007 0.00037 0.00007 0.00273 0.00280 -0.00727 D18 3.12533 0.00017 0.00017 -0.00188 -0.00171 3.12362 D19 0.00446 -0.00003 -0.00017 0.00486 0.00469 0.00914 D20 3.14087 -0.00007 0.00004 -0.00299 -0.00295 3.13792 D21 -3.12249 -0.00013 -0.00016 0.00385 0.00369 -3.11880 D22 0.01392 -0.00017 0.00005 -0.00399 -0.00394 0.00998 D23 0.03628 -0.00035 -0.00004 -0.00300 -0.00304 0.03324 D24 -3.10430 -0.00018 -0.00005 -0.00002 -0.00007 -3.10438 D25 -3.12008 -0.00025 -0.00005 -0.00199 -0.00204 -3.12211 D26 0.02252 -0.00008 -0.00006 0.00099 0.00093 0.02345 D27 -0.01799 0.00003 0.00015 -0.00461 -0.00446 -0.02245 D28 3.12858 0.00006 -0.00005 0.00292 0.00287 3.13145 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.004061 0.001800 NO RMS Displacement 0.001323 0.001200 NO Predicted change in Energy=-3.293581D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.047440 -0.373550 0.118705 2 6 0 0.058454 0.330341 1.285710 3 6 0 1.353613 0.136732 2.027167 4 6 0 2.597067 0.360291 1.423711 5 6 0 2.538511 -0.211348 4.085826 6 6 0 3.724559 -0.003198 3.375997 7 7 0 3.766134 0.290886 2.071497 8 6 0 1.330849 -0.119553 3.402225 9 1 0 0.378736 -0.238200 3.910941 10 1 0 -0.902603 -0.294792 -0.413894 11 1 0 0.652268 -1.037681 -0.175057 12 8 0 -0.841373 1.033250 1.723668 13 1 0 2.652106 0.618064 0.366568 14 1 0 4.686575 -0.064517 3.882263 15 1 0 2.566720 -0.426724 5.149763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366959 0.000000 3 C 2.421892 1.504886 0.000000 4 C 3.038911 2.542538 1.400113 0.000000 5 C 4.738301 3.779519 2.400671 2.723427 0.000000 6 C 4.997508 4.233306 2.731356 2.283589 1.397818 7 N 4.335691 3.790239 2.417848 1.338342 2.411809 8 C 3.570111 2.510185 1.398923 2.397514 1.390750 9 H 3.818507 2.705117 2.153965 3.386074 2.167010 10 H 1.010529 2.050140 3.351940 4.006697 5.665307 11 H 1.008443 2.087568 2.592474 2.879693 4.732427 12 O 2.277131 1.222938 2.390360 3.516493 4.307253 13 H 2.886569 2.766702 2.162257 1.089509 3.812311 14 H 6.055639 5.321420 3.819754 3.254379 2.162679 15 H 5.669938 4.668560 3.397016 3.808382 1.085884 6 7 8 9 10 6 C 0.000000 7 N 1.337884 0.000000 8 C 2.396680 2.805337 0.000000 9 H 3.396457 3.890752 1.085996 0.000000 10 H 5.988233 5.321400 4.425130 4.511012 0.000000 11 H 4.808234 4.063036 3.755047 4.172454 1.739699 12 O 4.965093 4.679873 2.977424 2.808810 2.517263 13 H 3.254656 2.062738 3.391904 4.296974 3.752118 14 H 1.088825 2.062134 3.390335 4.311434 7.053291 15 H 2.160141 3.380721 2.162319 2.521407 6.558040 11 12 13 14 15 11 H 0.000000 12 O 3.181962 0.000000 13 H 2.652207 3.770743 0.000000 14 H 5.803838 6.035134 4.118870 0.000000 15 H 5.691406 5.048242 4.896716 2.496305 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8708500 1.1837408 0.9792731 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.7502731413 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.75D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.000510 -0.000862 0.000676 Rot= 1.000000 0.000073 -0.000071 0.000135 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.983482528 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001468863 0.002899820 -0.001918272 2 6 -0.001960346 -0.005981365 0.002101857 3 6 0.000393861 0.006880424 0.000981800 4 6 0.000233555 -0.003798932 -0.001084237 5 6 -0.000015798 -0.000019672 -0.000040715 6 6 -0.000008174 0.000104232 0.000026834 7 7 -0.000046553 -0.000045108 -0.000052557 8 6 -0.000000248 0.000003638 0.000076613 9 1 -0.000006072 0.000012736 -0.000024163 10 1 -0.000013752 0.000003220 -0.000036575 11 1 -0.000001036 0.000012155 -0.000003467 12 8 -0.000053366 -0.000005790 0.000010041 13 1 0.000000411 -0.000020579 -0.000009551 14 1 -0.000001352 -0.000025276 -0.000027726 15 1 0.000010006 -0.000019503 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.006880424 RMS 0.001649510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004086474 RMS 0.000752129 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 12 out of 73 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= -2.99D-06 DEPred=-3.29D-06 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 1.48D-02 DXNew= 7.0384D-01 4.4519D-02 Trust test= 9.07D-01 RLast= 1.48D-02 DXMaxT set to 4.19D-01 ITU= 1 1 0 Eigenvalues --- 0.00245 0.01410 0.01676 0.01812 0.02141 Eigenvalues --- 0.02260 0.02356 0.02534 0.03543 0.03656 Eigenvalues --- 0.03984 0.11038 0.12793 0.15266 0.15778 Eigenvalues --- 0.15985 0.16064 0.20891 0.21994 0.23371 Eigenvalues --- 0.23635 0.24902 0.27913 0.32559 0.34971 Eigenvalues --- 0.35294 0.35387 0.35399 0.41923 0.43089 Eigenvalues --- 0.44365 0.45702 0.46206 0.48423 0.48661 Eigenvalues --- 0.55863 0.56469 0.911051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.28571412D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91681 0.08319 Iteration 1 RMS(Cart)= 0.00100482 RMS(Int)= 0.00000434 Iteration 2 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000277 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58318 0.00006 -0.00002 -0.00013 -0.00015 2.58303 R2 1.90962 0.00003 -0.00002 0.00001 -0.00001 1.90961 R3 1.90568 -0.00001 -0.00005 0.00000 -0.00005 1.90563 R4 2.84382 0.00001 0.00005 -0.00006 -0.00001 2.84381 R5 2.31102 0.00004 -0.00002 0.00012 0.00011 2.31112 R6 2.64583 0.00001 0.00002 0.00002 0.00004 2.64587 R7 2.64358 -0.00001 -0.00004 0.00009 0.00005 2.64363 R8 2.52910 -0.00008 0.00003 -0.00018 -0.00015 2.52895 R9 2.05887 0.00000 -0.00001 0.00005 0.00005 2.05892 R10 2.64149 0.00004 0.00001 -0.00001 0.00000 2.64149 R11 2.62814 -0.00002 0.00000 -0.00002 -0.00002 2.62812 R12 2.05202 0.00000 0.00000 0.00001 0.00001 2.05204 R13 2.52824 0.00002 -0.00002 0.00001 -0.00001 2.52822 R14 2.05758 -0.00001 0.00000 -0.00004 -0.00004 2.05754 R15 2.05223 -0.00001 0.00001 -0.00003 -0.00003 2.05221 A1 2.06619 0.00002 0.00001 0.00036 0.00036 2.06655 A2 2.13419 -0.00001 -0.00002 0.00041 0.00037 2.13457 A3 2.07712 -0.00001 -0.00005 0.00024 0.00018 2.07730 A4 2.00540 0.00011 0.00003 0.00019 0.00022 2.00562 A5 2.14683 0.00001 -0.00007 -0.00006 -0.00013 2.14671 A6 2.13028 -0.00005 0.00003 -0.00016 -0.00013 2.13016 A7 2.13110 0.00009 -0.00007 0.00044 0.00037 2.13147 A8 2.08732 -0.00006 0.00008 -0.00032 -0.00024 2.08708 A9 2.05709 0.00013 -0.00002 -0.00004 -0.00006 2.05704 A10 2.16384 -0.00004 0.00001 0.00012 0.00013 2.16397 A11 2.09537 0.00002 0.00005 -0.00009 -0.00003 2.09534 A12 2.02393 0.00002 -0.00006 -0.00004 -0.00010 2.02383 A13 2.06845 0.00000 0.00000 0.00005 0.00005 2.06849 A14 2.10023 -0.00001 0.00001 -0.00006 -0.00005 2.10017 A15 2.11443 0.00000 -0.00001 0.00002 0.00001 2.11444 A16 2.15825 0.00004 0.00000 0.00003 0.00003 2.15828 A17 2.10039 0.00000 -0.00001 0.00010 0.00010 2.10048 A18 2.02449 -0.00004 0.00001 -0.00013 -0.00012 2.02437 A19 2.04451 -0.00002 -0.00001 -0.00007 -0.00008 2.04443 A20 2.07272 -0.00009 0.00001 -0.00007 -0.00006 2.07266 A21 2.08831 0.00001 0.00003 -0.00021 -0.00018 2.08814 A22 2.12215 0.00007 -0.00005 0.00029 0.00024 2.12239 D1 3.12338 0.00113 -0.00023 0.00373 0.00350 3.12688 D2 0.02044 -0.00110 -0.00007 0.00445 0.00438 0.02482 D3 0.09731 0.00110 0.00033 -0.00646 -0.00613 0.09118 D4 -3.00563 -0.00112 0.00049 -0.00574 -0.00525 -3.01088 D5 0.95993 -0.00409 0.00000 0.00000 0.00000 0.95993 D6 -2.31735 -0.00262 -0.00002 0.00067 0.00065 -2.31670 D7 -2.21991 -0.00188 -0.00016 -0.00071 -0.00087 -2.22078 D8 0.78599 -0.00042 -0.00017 -0.00004 -0.00021 0.78578 D9 3.05664 0.00075 0.00011 0.00050 0.00061 3.05724 D10 -0.07383 0.00080 -0.00028 0.00038 0.00009 -0.07374 D11 0.04849 -0.00068 0.00012 -0.00014 -0.00003 0.04847 D12 -3.08198 -0.00063 -0.00027 -0.00026 -0.00054 -3.08251 D13 -3.07123 -0.00076 -0.00011 -0.00055 -0.00066 -3.07189 D14 0.06647 -0.00084 0.00014 -0.00053 -0.00039 0.06608 D15 -0.05962 0.00064 -0.00013 0.00013 0.00000 -0.05962 D16 3.07808 0.00056 0.00012 0.00015 0.00027 3.07835 D17 -0.00727 0.00027 -0.00023 0.00001 -0.00022 -0.00749 D18 3.12362 0.00022 0.00014 0.00013 0.00027 3.12389 D19 0.00914 -0.00019 -0.00039 -0.00015 -0.00054 0.00860 D20 3.13792 0.00005 0.00025 0.00035 0.00060 3.13852 D21 -3.11880 -0.00027 -0.00031 -0.00048 -0.00079 -3.11959 D22 0.00998 -0.00003 0.00033 0.00002 0.00035 0.01033 D23 0.03324 -0.00024 0.00025 0.00001 0.00026 0.03351 D24 -3.10438 -0.00017 0.00001 -0.00001 -0.00001 -3.10438 D25 -3.12211 -0.00017 0.00017 0.00034 0.00051 -3.12160 D26 0.02345 -0.00009 -0.00008 0.00032 0.00024 0.02369 D27 -0.02245 0.00018 0.00037 0.00014 0.00051 -0.02194 D28 3.13145 -0.00004 -0.00024 -0.00035 -0.00059 3.13086 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.004155 0.001800 NO RMS Displacement 0.001005 0.001200 YES Predicted change in Energy=-2.953052D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.048243 -0.374876 0.119674 2 6 0 0.058165 0.329818 1.286056 3 6 0 1.353534 0.136933 2.027324 4 6 0 2.597065 0.359988 1.423787 5 6 0 2.538513 -0.210948 4.085935 6 6 0 3.724543 -0.002985 3.376021 7 7 0 3.766136 0.290476 2.071389 8 6 0 1.330794 -0.119006 3.402474 9 1 0 0.378610 -0.237479 3.911067 10 1 0 -0.902300 -0.294304 -0.414417 11 1 0 0.653637 -1.035482 -0.176745 12 8 0 -0.841916 1.032354 1.724249 13 1 0 2.652160 0.617000 0.366436 14 1 0 4.686644 -0.064958 3.882005 15 1 0 2.566835 -0.426529 5.149834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366880 0.000000 3 C 2.421993 1.504880 0.000000 4 C 3.039472 2.542812 1.400136 0.000000 5 C 4.738081 3.779402 2.400641 2.723312 0.000000 6 C 4.997601 4.233325 2.731345 2.283457 1.397817 7 N 4.336055 3.790428 2.417885 1.338263 2.411821 8 C 3.569872 2.510031 1.398950 2.397515 1.390740 9 H 3.817819 2.704662 2.153869 3.386011 2.167132 10 H 1.010524 2.050275 3.352141 4.006576 5.665625 11 H 1.008416 2.087683 2.592746 2.878533 4.733187 12 O 2.277032 1.222995 2.390321 3.516951 4.307048 13 H 2.887366 2.767125 2.162277 1.089533 3.812229 14 H 6.055603 5.321430 3.819715 3.254190 2.162722 15 H 5.669551 4.668433 3.397008 3.808275 1.085891 6 7 8 9 10 6 C 0.000000 7 N 1.337877 0.000000 8 C 2.396705 2.805415 0.000000 9 H 3.396546 3.890820 1.085982 0.000000 10 H 5.988319 5.321230 4.425618 4.511516 0.000000 11 H 4.808187 4.062009 3.756232 4.174046 1.739762 12 O 4.965161 4.680281 2.977035 2.807906 2.517451 13 H 3.254534 2.062626 3.391937 4.296926 3.751585 14 H 1.088805 2.062037 3.390368 4.311584 7.053235 15 H 2.160113 3.380717 2.162322 2.521629 6.558450 11 12 13 14 15 11 H 0.000000 12 O 3.182201 0.000000 13 H 2.649497 3.771570 0.000000 14 H 5.803491 6.035310 4.118667 0.000000 15 H 5.692416 5.048025 4.896645 2.496340 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8709330 1.1837434 0.9792152 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.7500828130 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.75D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.000814 -0.001486 0.000849 Rot= 1.000000 0.000109 -0.000064 -0.000035 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.983482940 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001488792 0.002896070 -0.001943692 2 6 -0.002022613 -0.005909436 0.002134924 3 6 0.000416847 0.006843988 0.001003179 4 6 0.000146080 -0.003813280 -0.001166282 5 6 -0.000007776 -0.000003238 -0.000009408 6 6 0.000004494 0.000010611 0.000012677 7 7 -0.000023722 -0.000007304 -0.000012712 8 6 0.000006076 0.000006886 0.000022940 9 1 -0.000001210 0.000007438 -0.000002885 10 1 -0.000015250 0.000004580 -0.000023944 11 1 0.000009436 -0.000001938 -0.000003683 12 8 -0.000005627 -0.000030562 -0.000007680 13 1 -0.000003309 -0.000004510 -0.000002688 14 1 0.000000371 0.000002454 -0.000000465 15 1 0.000007411 -0.000001759 -0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.006843988 RMS 0.001645863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004078536 RMS 0.000750272 Search for a local minimum. Step number 4 out of a maximum of 75 on scan point 12 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.12D-07 DEPred=-2.95D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.01D-02 DXMaxT set to 4.19D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00141 0.01455 0.01676 0.01833 0.02124 Eigenvalues --- 0.02260 0.02347 0.02544 0.03487 0.03766 Eigenvalues --- 0.03893 0.11035 0.12763 0.14893 0.15805 Eigenvalues --- 0.16007 0.16122 0.20216 0.22027 0.23366 Eigenvalues --- 0.24200 0.24631 0.27263 0.32400 0.34991 Eigenvalues --- 0.35293 0.35361 0.35403 0.41875 0.42218 Eigenvalues --- 0.44410 0.45722 0.46223 0.47617 0.48568 Eigenvalues --- 0.55847 0.56945 0.918701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.19290532D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.85793 -0.79387 -0.06407 Iteration 1 RMS(Cart)= 0.00149245 RMS(Int)= 0.00001022 Iteration 2 RMS(Cart)= 0.00000582 RMS(Int)= 0.00000797 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000797 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58303 0.00007 -0.00011 0.00011 0.00000 2.58303 R2 1.90961 0.00003 0.00001 0.00001 0.00001 1.90963 R3 1.90563 0.00001 -0.00001 -0.00002 -0.00003 1.90560 R4 2.84381 0.00000 -0.00005 0.00000 -0.00004 2.84377 R5 2.31112 -0.00002 0.00010 -0.00006 0.00004 2.31117 R6 2.64587 -0.00002 0.00002 -0.00001 0.00002 2.64589 R7 2.64363 -0.00002 0.00007 0.00001 0.00008 2.64371 R8 2.52895 -0.00002 -0.00015 0.00005 -0.00010 2.52885 R9 2.05892 0.00000 0.00005 0.00001 0.00005 2.05897 R10 2.64149 0.00003 -0.00001 -0.00003 -0.00004 2.64146 R11 2.62812 -0.00001 -0.00002 -0.00001 -0.00002 2.62810 R12 2.05204 0.00000 0.00001 0.00000 0.00001 2.05205 R13 2.52822 0.00004 0.00000 0.00004 0.00004 2.52827 R14 2.05754 0.00000 -0.00003 0.00002 -0.00001 2.05753 R15 2.05221 0.00000 -0.00003 0.00001 -0.00002 2.05219 A1 2.06655 0.00001 0.00030 0.00015 0.00041 2.06696 A2 2.13457 -0.00001 0.00034 0.00013 0.00043 2.13500 A3 2.07730 0.00000 0.00019 0.00010 0.00025 2.07756 A4 2.00562 0.00007 0.00017 0.00010 0.00027 2.00589 A5 2.14671 0.00004 -0.00005 -0.00015 -0.00021 2.14650 A6 2.13016 -0.00004 -0.00013 0.00003 -0.00010 2.13005 A7 2.13147 0.00004 0.00037 0.00004 0.00041 2.13187 A8 2.08708 -0.00003 -0.00027 -0.00005 -0.00032 2.08676 A9 2.05704 0.00014 -0.00004 -0.00004 -0.00008 2.05696 A10 2.16397 -0.00007 0.00011 -0.00007 0.00004 2.16401 A11 2.09534 0.00003 -0.00007 0.00006 -0.00001 2.09532 A12 2.02383 0.00004 -0.00004 0.00001 -0.00003 2.02380 A13 2.06849 0.00000 0.00004 -0.00002 0.00001 2.06851 A14 2.10017 0.00000 -0.00005 -0.00001 -0.00006 2.10011 A15 2.11444 0.00000 0.00002 0.00003 0.00005 2.11449 A16 2.15828 0.00003 0.00002 -0.00006 -0.00004 2.15824 A17 2.10048 -0.00002 0.00009 -0.00005 0.00004 2.10053 A18 2.02437 -0.00001 -0.00011 0.00011 0.00000 2.02437 A19 2.04443 0.00000 -0.00006 0.00010 0.00003 2.04446 A20 2.07266 -0.00007 -0.00006 0.00009 0.00002 2.07268 A21 2.08814 0.00003 -0.00018 0.00001 -0.00017 2.08797 A22 2.12239 0.00004 0.00024 -0.00010 0.00015 2.12253 D1 3.12688 0.00113 0.00318 0.00171 0.00489 3.13177 D2 0.02482 -0.00110 0.00381 0.00223 0.00604 0.03086 D3 0.09118 0.00111 -0.00551 -0.00258 -0.00809 0.08309 D4 -3.01088 -0.00112 -0.00488 -0.00206 -0.00694 -3.01783 D5 0.95993 -0.00408 0.00000 0.00000 0.00000 0.95993 D6 -2.31670 -0.00263 0.00057 -0.00050 0.00007 -2.31663 D7 -2.22078 -0.00187 -0.00062 -0.00052 -0.00114 -2.22192 D8 0.78578 -0.00042 -0.00005 -0.00102 -0.00107 0.78471 D9 3.05724 0.00074 0.00044 -0.00028 0.00015 3.05740 D10 -0.07374 0.00081 0.00030 -0.00026 0.00004 -0.07370 D11 0.04847 -0.00068 -0.00011 0.00021 0.00010 0.04857 D12 -3.08251 -0.00061 -0.00025 0.00024 -0.00001 -3.08253 D13 -3.07189 -0.00074 -0.00048 0.00022 -0.00027 -3.07215 D14 0.06608 -0.00083 -0.00044 0.00019 -0.00025 0.06582 D15 -0.05962 0.00064 0.00010 -0.00026 -0.00016 -0.05977 D16 3.07835 0.00055 0.00014 -0.00029 -0.00015 3.07820 D17 -0.00749 0.00028 -0.00001 -0.00006 -0.00007 -0.00757 D18 3.12389 0.00021 0.00012 -0.00009 0.00004 3.12392 D19 0.00860 -0.00017 -0.00017 -0.00001 -0.00017 0.00843 D20 3.13852 0.00003 0.00032 -0.00029 0.00003 3.13855 D21 -3.11959 -0.00024 -0.00044 0.00027 -0.00017 -3.11976 D22 0.01033 -0.00005 0.00005 -0.00001 0.00004 0.01037 D23 0.03351 -0.00025 0.00003 0.00016 0.00019 0.03370 D24 -3.10438 -0.00017 -0.00001 0.00019 0.00018 -3.10420 D25 -3.12160 -0.00018 0.00031 -0.00012 0.00019 -3.12142 D26 0.02369 -0.00009 0.00027 -0.00009 0.00017 0.02387 D27 -0.02194 0.00016 0.00015 -0.00004 0.00011 -0.02183 D28 3.13086 -0.00002 -0.00032 0.00023 -0.00009 3.13077 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.006023 0.001800 NO RMS Displacement 0.001492 0.001200 NO Predicted change in Energy=-1.801286D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.049404 -0.376418 0.120676 2 6 0 0.057796 0.328902 1.286607 3 6 0 1.353453 0.136541 2.027460 4 6 0 2.596999 0.359093 1.423751 5 6 0 2.538592 -0.210417 4.086186 6 6 0 3.724581 -0.002966 3.376093 7 7 0 3.766070 0.289738 2.071263 8 6 0 1.330831 -0.118572 3.402808 9 1 0 0.378605 -0.236476 3.911435 10 1 0 -0.901940 -0.292953 -0.415409 11 1 0 0.655278 -1.032295 -0.179523 12 8 0 -0.842532 1.030801 1.725373 13 1 0 2.652082 0.615460 0.366214 14 1 0 4.686731 -0.064905 3.881974 15 1 0 2.567034 -0.425534 5.150181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366880 0.000000 3 C 2.422181 1.504857 0.000000 4 C 3.040137 2.543084 1.400144 0.000000 5 C 4.738201 3.779267 2.400684 2.723291 0.000000 6 C 4.998017 4.233368 2.731396 2.283455 1.397798 7 N 4.336634 3.790583 2.417873 1.338211 2.411798 8 C 3.569863 2.509813 1.398991 2.397502 1.390729 9 H 3.817411 2.704126 2.153795 3.385935 2.167201 10 H 1.010530 2.050525 3.352443 4.006276 5.666430 11 H 1.008401 2.087913 2.593145 2.876931 4.734831 12 O 2.276921 1.223016 2.390252 3.517462 4.306514 13 H 2.888276 2.767591 2.162300 1.089561 3.812236 14 H 6.056020 5.321472 3.819758 3.254169 2.162725 15 H 5.669574 4.668260 3.397071 3.808256 1.085896 6 7 8 9 10 6 C 0.000000 7 N 1.337900 0.000000 8 C 2.396689 2.805373 0.000000 9 H 3.396569 3.890766 1.085974 0.000000 10 H 5.988679 5.321032 4.426563 4.512711 0.000000 11 H 4.808591 4.060891 3.758239 4.176819 1.739885 12 O 4.965086 4.680601 2.976299 2.806428 2.517697 13 H 3.254547 2.062585 3.391963 4.296870 3.750629 14 H 1.088800 2.062053 3.390361 4.311643 7.053563 15 H 2.160062 3.380685 2.162345 2.521796 6.559508 11 12 13 14 15 11 H 0.000000 12 O 3.182520 0.000000 13 H 2.645780 3.772552 0.000000 14 H 5.803811 6.035251 4.118648 0.000000 15 H 5.694621 5.047313 4.896656 2.496301 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8710810 1.1837796 0.9790995 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.7482578469 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.75D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.001133 -0.002176 0.001204 Rot= 1.000000 0.000123 -0.000095 -0.000049 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.983483142 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001526442 0.002920436 -0.001926542 2 6 -0.002079744 -0.005916066 0.002084447 3 6 0.000429626 0.006825567 0.001047514 4 6 0.000085022 -0.003823534 -0.001197867 5 6 -0.000008383 0.000004802 0.000011364 6 6 0.000005337 -0.000004717 -0.000025803 7 7 0.000013675 0.000003672 0.000017533 8 6 0.000002468 0.000006836 -0.000016346 9 1 0.000002557 -0.000001752 0.000007367 10 1 -0.000005800 0.000000547 -0.000000880 11 1 0.000008888 -0.000007979 -0.000001888 12 8 0.000014279 -0.000018518 -0.000003611 13 1 0.000003633 0.000000301 0.000004790 14 1 0.000001646 0.000006494 0.000001284 15 1 0.000000355 0.000003911 -0.000001364 ------------------------------------------------------------------- Cartesian Forces: Max 0.006825567 RMS 0.001647726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004075967 RMS 0.000749645 Search for a local minimum. Step number 5 out of a maximum of 75 on scan point 12 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.02D-07 DEPred=-1.80D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.33D-02 DXMaxT set to 4.19D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00117 0.01446 0.01676 0.01817 0.02135 Eigenvalues --- 0.02266 0.02355 0.02536 0.03485 0.03683 Eigenvalues --- 0.03886 0.11024 0.12764 0.15573 0.15804 Eigenvalues --- 0.16013 0.16162 0.20523 0.22073 0.23372 Eigenvalues --- 0.24267 0.24641 0.27447 0.32558 0.34997 Eigenvalues --- 0.35294 0.35363 0.35412 0.41381 0.42123 Eigenvalues --- 0.44346 0.45719 0.46210 0.47612 0.48645 Eigenvalues --- 0.56135 0.57256 0.925911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.15795664D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25902 -0.39245 0.13427 -0.00084 Iteration 1 RMS(Cart)= 0.00037836 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58303 0.00002 0.00002 0.00000 0.00002 2.58305 R2 1.90963 0.00001 0.00001 0.00000 0.00001 1.90963 R3 1.90560 0.00001 0.00000 0.00001 0.00002 1.90562 R4 2.84377 0.00000 -0.00001 0.00001 0.00000 2.84377 R5 2.31117 -0.00002 0.00000 -0.00002 -0.00002 2.31114 R6 2.64589 -0.00004 0.00000 0.00000 -0.00001 2.64588 R7 2.64371 -0.00004 0.00001 -0.00003 -0.00002 2.64369 R8 2.52885 0.00001 -0.00001 0.00002 0.00001 2.52887 R9 2.05897 -0.00001 0.00001 -0.00002 -0.00001 2.05896 R10 2.64146 0.00004 -0.00001 0.00003 0.00002 2.64147 R11 2.62810 0.00000 0.00000 -0.00001 -0.00001 2.62809 R12 2.05205 0.00000 0.00000 0.00000 0.00000 2.05204 R13 2.52827 0.00002 0.00001 -0.00004 -0.00002 2.52824 R14 2.05753 0.00000 0.00000 0.00000 0.00000 2.05754 R15 2.05219 0.00000 0.00000 0.00000 0.00000 2.05220 A1 2.06696 0.00000 0.00006 0.00000 0.00006 2.06702 A2 2.13500 0.00000 0.00006 0.00004 0.00010 2.13510 A3 2.07756 0.00000 0.00004 0.00004 0.00008 2.07763 A4 2.00589 0.00002 0.00004 -0.00003 0.00001 2.00590 A5 2.14650 0.00009 -0.00004 0.00004 0.00000 2.14650 A6 2.13005 -0.00003 -0.00001 -0.00001 -0.00002 2.13004 A7 2.13187 0.00000 0.00006 -0.00004 0.00002 2.13189 A8 2.08676 0.00001 -0.00005 0.00003 -0.00003 2.08674 A9 2.05696 0.00016 -0.00001 0.00001 -0.00001 2.05695 A10 2.16401 -0.00007 -0.00001 0.00002 0.00001 2.16402 A11 2.09532 0.00004 0.00000 0.00005 0.00005 2.09538 A12 2.02380 0.00003 0.00001 -0.00007 -0.00006 2.02374 A13 2.06851 0.00000 0.00000 0.00000 -0.00001 2.06850 A14 2.10011 0.00001 -0.00001 0.00002 0.00001 2.10012 A15 2.11449 0.00000 0.00001 -0.00002 0.00000 2.11448 A16 2.15824 0.00004 -0.00001 0.00002 0.00001 2.15824 A17 2.10053 -0.00002 0.00000 0.00000 -0.00001 2.10052 A18 2.02437 -0.00002 0.00002 -0.00002 0.00000 2.02437 A19 2.04446 -0.00001 0.00002 -0.00003 -0.00001 2.04445 A20 2.07268 -0.00007 0.00001 -0.00001 0.00001 2.07269 A21 2.08797 0.00004 -0.00002 0.00005 0.00003 2.08799 A22 2.12253 0.00003 0.00001 -0.00004 -0.00003 2.12250 D1 3.13177 0.00112 0.00080 0.00031 0.00111 3.13289 D2 0.03086 -0.00112 0.00098 0.00040 0.00139 0.03225 D3 0.08309 0.00112 -0.00128 -0.00060 -0.00188 0.08121 D4 -3.01783 -0.00112 -0.00110 -0.00051 -0.00161 -3.01944 D5 0.95993 -0.00408 0.00000 0.00000 0.00000 0.95993 D6 -2.31663 -0.00262 -0.00007 -0.00003 -0.00010 -2.31673 D7 -2.22192 -0.00186 -0.00018 -0.00009 -0.00027 -2.22219 D8 0.78471 -0.00041 -0.00025 -0.00012 -0.00037 0.78434 D9 3.05740 0.00073 -0.00004 -0.00003 -0.00007 3.05732 D10 -0.07370 0.00081 0.00000 0.00000 0.00000 -0.07370 D11 0.04857 -0.00068 0.00003 0.00000 0.00003 0.04860 D12 -3.08253 -0.00061 0.00007 0.00003 0.00010 -3.08242 D13 -3.07215 -0.00073 0.00002 0.00005 0.00008 -3.07208 D14 0.06582 -0.00082 -0.00001 0.00009 0.00008 0.06590 D15 -0.05977 0.00064 -0.00004 0.00002 -0.00002 -0.05979 D16 3.07820 0.00056 -0.00007 0.00006 -0.00001 3.07819 D17 -0.00757 0.00028 0.00001 0.00001 0.00002 -0.00755 D18 3.12392 0.00021 -0.00003 -0.00002 -0.00005 3.12387 D19 0.00843 -0.00016 0.00003 0.00005 0.00008 0.00851 D20 3.13855 0.00002 -0.00007 0.00004 -0.00004 3.13851 D21 -3.11976 -0.00023 0.00007 -0.00001 0.00006 -3.11970 D22 0.01037 -0.00005 -0.00004 -0.00002 -0.00006 0.01030 D23 0.03370 -0.00026 0.00001 -0.00005 -0.00003 0.03367 D24 -3.10420 -0.00017 0.00005 -0.00009 -0.00004 -3.10424 D25 -3.12142 -0.00019 -0.00002 0.00002 -0.00001 -3.12142 D26 0.02387 -0.00010 0.00001 -0.00002 -0.00001 0.02386 D27 -0.02183 0.00016 -0.00004 -0.00003 -0.00008 -0.02190 D28 3.13077 -0.00002 0.00006 -0.00002 0.00004 3.13081 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001480 0.001800 YES RMS Displacement 0.000378 0.001200 YES Predicted change in Energy=-1.151797D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3669 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0105 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0084 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5049 -DE/DX = 0.0 ! ! R5 R(2,12) 1.223 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4001 -DE/DX = 0.0 ! ! R7 R(3,8) 1.399 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3382 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0896 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3978 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3907 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3379 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.086 -DE/DX = 0.0 ! ! A1 A(2,1,10) 118.428 -DE/DX = 0.0 ! ! A2 A(2,1,11) 122.3266 -DE/DX = 0.0 ! ! A3 A(10,1,11) 119.0352 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.9292 -DE/DX = 0.0 ! ! A5 A(1,2,12) 122.9852 -DE/DX = 0.0001 ! ! A6 A(3,2,12) 122.0431 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.1473 -DE/DX = 0.0 ! ! A8 A(2,3,8) 119.5627 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.855 -DE/DX = 0.0002 ! ! A10 A(3,4,7) 123.9888 -DE/DX = -0.0001 ! ! A11 A(3,4,13) 120.0532 -DE/DX = 0.0 ! ! A12 A(7,4,13) 115.9555 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.5168 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.3273 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.1513 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.6578 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.3513 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.9878 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.1391 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.7558 -DE/DX = -0.0001 ! ! A21 A(3,8,9) 119.6316 -DE/DX = 0.0 ! ! A22 A(5,8,9) 121.6123 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 179.4375 -DE/DX = 0.0011 ! ! D2 D(10,1,2,12) 1.7681 -DE/DX = -0.0011 ! ! D3 D(11,1,2,3) 4.7605 -DE/DX = 0.0011 ! ! D4 D(11,1,2,12) -172.9088 -DE/DX = -0.0011 ! ! D5 D(1,2,3,4) 54.9999 -DE/DX = -0.0041 ! ! D6 D(1,2,3,8) -132.733 -DE/DX = -0.0026 ! ! D7 D(12,2,3,4) -127.3065 -DE/DX = -0.0019 ! ! D8 D(12,2,3,8) 44.9606 -DE/DX = -0.0004 ! ! D9 D(2,3,4,7) 175.1759 -DE/DX = 0.0007 ! ! D10 D(2,3,4,13) -4.2227 -DE/DX = 0.0008 ! ! D11 D(8,3,4,7) 2.7828 -DE/DX = -0.0007 ! ! D12 D(8,3,4,13) -176.6157 -DE/DX = -0.0006 ! ! D13 D(2,3,8,5) -176.0214 -DE/DX = -0.0007 ! ! D14 D(2,3,8,9) 3.7713 -DE/DX = -0.0008 ! ! D15 D(4,3,8,5) -3.4248 -DE/DX = 0.0006 ! ! D16 D(4,3,8,9) 176.3679 -DE/DX = 0.0006 ! ! D17 D(3,4,7,6) -0.4335 -DE/DX = 0.0003 ! ! D18 D(13,4,7,6) 178.9875 -DE/DX = 0.0002 ! ! D19 D(8,5,6,7) 0.4827 -DE/DX = -0.0002 ! ! D20 D(8,5,6,14) 179.8257 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) -178.7489 -DE/DX = -0.0002 ! ! D22 D(15,5,6,14) 0.5941 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) 1.9308 -DE/DX = -0.0003 ! ! D24 D(6,5,8,9) -177.8576 -DE/DX = -0.0002 ! ! D25 D(15,5,8,3) -178.8441 -DE/DX = -0.0002 ! ! D26 D(15,5,8,9) 1.3675 -DE/DX = -0.0001 ! ! D27 D(5,6,7,4) -1.2506 -DE/DX = 0.0002 ! ! D28 D(14,6,7,4) 179.3802 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01385908 RMS(Int)= 0.00799171 Iteration 2 RMS(Cart)= 0.00018027 RMS(Int)= 0.00799098 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00799098 Iteration 1 RMS(Cart)= 0.00757615 RMS(Int)= 0.00435334 Iteration 2 RMS(Cart)= 0.00413499 RMS(Int)= 0.00486293 Iteration 3 RMS(Cart)= 0.00225414 RMS(Int)= 0.00549188 Iteration 4 RMS(Cart)= 0.00122800 RMS(Int)= 0.00590591 Iteration 5 RMS(Cart)= 0.00066874 RMS(Int)= 0.00614790 Iteration 6 RMS(Cart)= 0.00036411 RMS(Int)= 0.00628392 Iteration 7 RMS(Cart)= 0.00019822 RMS(Int)= 0.00635915 Iteration 8 RMS(Cart)= 0.00010791 RMS(Int)= 0.00640043 Iteration 9 RMS(Cart)= 0.00005874 RMS(Int)= 0.00642300 Iteration 10 RMS(Cart)= 0.00003198 RMS(Int)= 0.00643531 Iteration 11 RMS(Cart)= 0.00001741 RMS(Int)= 0.00644202 Iteration 12 RMS(Cart)= 0.00000947 RMS(Int)= 0.00644568 Iteration 13 RMS(Cart)= 0.00000516 RMS(Int)= 0.00644767 Iteration 14 RMS(Cart)= 0.00000281 RMS(Int)= 0.00644875 Iteration 15 RMS(Cart)= 0.00000153 RMS(Int)= 0.00644934 Iteration 16 RMS(Cart)= 0.00000083 RMS(Int)= 0.00644967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.068330 -0.396902 0.134532 2 6 0 0.072784 0.351442 1.269788 3 6 0 1.363448 0.136556 2.013196 4 6 0 2.611273 0.381628 1.426284 5 6 0 2.535294 -0.222041 4.079402 6 6 0 3.725840 -0.001450 3.381829 7 7 0 3.775592 0.310058 2.082094 8 6 0 1.332818 -0.127681 3.387120 9 1 0 0.377321 -0.252421 3.887939 10 1 0 -0.927556 -0.316183 -0.391215 11 1 0 0.618528 -1.077554 -0.151708 12 8 0 -0.816722 1.068848 1.705542 13 1 0 2.673823 0.657801 0.374148 14 1 0 4.684197 -0.064358 3.894749 15 1 0 2.555866 -0.447741 5.141390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.367018 0.000000 3 C 2.421559 1.504874 0.000000 4 C 3.074900 2.543488 1.400569 0.000000 5 C 4.729846 3.779785 2.402295 2.721990 0.000000 6 C 5.009696 4.234391 2.733696 2.283235 1.397379 7 N 4.366753 3.791087 2.419357 1.338226 2.410541 8 C 3.551764 2.510047 1.399437 2.395563 1.390723 9 H 3.782532 2.704091 2.153697 3.384126 2.166663 10 H 1.010541 2.050691 3.351845 4.039004 5.655671 11 H 1.008462 2.088185 2.591482 2.930922 4.723155 12 O 2.275210 1.223018 2.391016 3.507336 4.305533 13 H 2.947748 2.767929 2.162235 1.089575 3.810803 14 H 6.069295 5.322447 3.822039 3.254111 2.162578 15 H 5.653107 4.668371 3.398361 3.806959 1.085901 6 7 8 9 10 6 C 0.000000 7 N 1.337469 0.000000 8 C 2.396355 2.803900 0.000000 9 H 3.395838 3.889178 1.085981 0.000000 10 H 5.999084 5.350611 4.406885 4.474140 0.000000 11 H 4.826932 4.108819 3.733064 4.130106 1.739950 12 O 4.958865 4.669786 2.979917 2.816797 2.515350 13 H 3.253843 2.062014 3.390174 4.295248 3.808459 14 H 1.088804 2.061909 3.390198 4.310985 7.065740 15 H 2.159646 3.379539 2.162348 2.520982 6.539209 11 12 13 14 15 11 H 0.000000 12 O 3.180622 0.000000 13 H 2.740843 3.758386 0.000000 14 H 5.824950 6.028009 4.117979 0.000000 15 H 5.671581 5.047717 4.895174 2.496174 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8770558 1.1766196 0.9824875 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.6436870033 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.78D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.015528 0.015958 -0.011126 Rot= 0.999998 0.000619 0.000865 0.001586 Ang= 0.22 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.982534356 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.002466291 0.003853912 -0.002852958 2 6 -0.005479027 -0.011318633 0.004710143 3 6 0.002292121 0.010463130 0.001673412 4 6 -0.000153125 -0.004405773 -0.001976323 5 6 -0.000206638 -0.000204531 0.000088579 6 6 0.000134774 0.000088474 0.000091685 7 7 0.000009328 0.000081640 -0.000255583 8 6 -0.000581691 -0.000759338 -0.000297059 9 1 0.000018149 -0.000049839 0.000132819 10 1 -0.000033153 0.000026291 -0.000047183 11 1 0.000290387 0.000333428 -0.000194671 12 8 0.001335191 0.002092137 -0.000978720 13 1 -0.000036606 -0.000214787 -0.000101195 14 1 0.000011819 -0.000031868 0.000002841 15 1 -0.000067820 0.000045755 0.000004214 ------------------------------------------------------------------- Cartesian Forces: Max 0.011318633 RMS 0.002824125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005813737 RMS 0.001137637 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 13 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00117 0.01452 0.01676 0.01817 0.02135 Eigenvalues --- 0.02266 0.02355 0.02536 0.03488 0.03686 Eigenvalues --- 0.03891 0.11024 0.12765 0.15575 0.15804 Eigenvalues --- 0.16012 0.16162 0.20460 0.22072 0.23336 Eigenvalues --- 0.24265 0.24612 0.27445 0.32533 0.34997 Eigenvalues --- 0.35294 0.35358 0.35411 0.41378 0.42121 Eigenvalues --- 0.44339 0.45717 0.46210 0.47610 0.48647 Eigenvalues --- 0.56132 0.57255 0.925921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.95149313D-04 EMin= 1.16972648D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01535150 RMS(Int)= 0.00067841 Iteration 2 RMS(Cart)= 0.00060162 RMS(Int)= 0.00045728 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00045728 Iteration 1 RMS(Cart)= 0.00000565 RMS(Int)= 0.00000323 Iteration 2 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000360 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000407 Iteration 4 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58329 -0.00002 0.00000 -0.00175 -0.00175 2.58154 R2 1.90965 0.00005 0.00000 -0.00008 -0.00008 1.90956 R3 1.90572 0.00003 0.00000 -0.00024 -0.00024 1.90548 R4 2.84380 0.00019 0.00000 0.00207 0.00207 2.84586 R5 2.31117 -0.00009 0.00000 -0.00060 -0.00060 2.31057 R6 2.64669 -0.00029 0.00000 -0.00114 -0.00113 2.64556 R7 2.64455 -0.00021 0.00000 -0.00098 -0.00098 2.64358 R8 2.52888 -0.00004 0.00000 0.00018 0.00018 2.52906 R9 2.05900 0.00004 0.00000 0.00009 0.00009 2.05909 R10 2.64066 0.00043 0.00000 0.00073 0.00073 2.64139 R11 2.62808 -0.00010 0.00000 0.00018 0.00018 2.62827 R12 2.05206 -0.00001 0.00000 -0.00002 -0.00002 2.05204 R13 2.52745 0.00043 0.00000 0.00062 0.00061 2.52806 R14 2.05754 0.00001 0.00000 0.00003 0.00003 2.05757 R15 2.05221 0.00005 0.00000 0.00019 0.00019 2.05239 A1 2.06701 0.00006 0.00000 0.00467 0.00255 2.06956 A2 2.13517 -0.00009 0.00000 0.00204 -0.00007 2.13510 A3 2.07756 0.00006 0.00000 0.00263 0.00052 2.07808 A4 2.00492 -0.00008 0.00000 -0.00035 -0.00057 2.00435 A5 2.14352 0.00095 0.00000 0.00400 0.00378 2.14731 A6 2.13120 -0.00048 0.00000 -0.00061 -0.00083 2.13037 A7 2.13190 -0.00039 0.00000 -0.00326 -0.00335 2.12856 A8 2.08654 -0.00023 0.00000 0.00295 0.00288 2.08942 A9 2.05325 0.00092 0.00000 0.00355 0.00348 2.05673 A10 2.16572 -0.00039 0.00000 -0.00154 -0.00154 2.16418 A11 2.09457 0.00013 0.00000 0.00068 0.00068 2.09525 A12 2.02287 0.00025 0.00000 0.00087 0.00087 2.02373 A13 2.06855 -0.00006 0.00000 0.00008 0.00007 2.06862 A14 2.10004 0.00010 0.00000 0.00019 0.00019 2.10023 A15 2.11450 -0.00004 0.00000 -0.00026 -0.00025 2.11425 A16 2.15745 0.00015 0.00000 0.00051 0.00050 2.15795 A17 2.10090 -0.00008 0.00000 -0.00041 -0.00040 2.10050 A18 2.02474 -0.00006 0.00000 -0.00006 -0.00005 2.02468 A19 2.04466 -0.00013 0.00000 -0.00005 -0.00006 2.04460 A20 2.07441 -0.00043 0.00000 -0.00164 -0.00164 2.07278 A21 2.08714 0.00035 0.00000 0.00275 0.00275 2.08990 A22 2.12163 0.00008 0.00000 -0.00112 -0.00112 2.12051 D1 3.10898 0.00237 0.00000 0.06439 0.06440 -3.10980 D2 0.05614 -0.00232 0.00000 0.02661 0.02654 0.08269 D3 0.05731 0.00196 0.00000 -0.05770 -0.05763 -0.00032 D4 -2.99553 -0.00273 0.00000 -0.09548 -0.09549 -3.09102 D5 1.04719 -0.00581 0.00000 0.00000 0.00001 1.04720 D6 -2.26061 -0.00364 0.00000 0.02359 0.02358 -2.23702 D7 -2.18245 -0.00108 0.00000 0.03774 0.03771 -2.14474 D8 0.79293 0.00110 0.00000 0.06133 0.06129 0.85422 D9 3.04162 0.00104 0.00000 0.00855 0.00853 3.05015 D10 -0.09101 0.00102 0.00000 0.00798 0.00797 -0.08305 D11 0.06322 -0.00100 0.00000 -0.01458 -0.01459 0.04863 D12 -3.06942 -0.00101 0.00000 -0.01514 -0.01515 -3.08456 D13 -3.05635 -0.00104 0.00000 -0.00856 -0.00862 -3.06497 D14 0.08353 -0.00116 0.00000 -0.01040 -0.01045 0.07307 D15 -0.07355 0.00092 0.00000 0.01333 0.01336 -0.06020 D16 3.06633 0.00080 0.00000 0.01149 0.01152 3.07785 D17 -0.01357 0.00042 0.00000 0.00598 0.00596 -0.00760 D18 3.11940 0.00043 0.00000 0.00652 0.00650 3.12590 D19 0.01206 -0.00030 0.00000 -0.00442 -0.00441 0.00766 D20 3.13798 0.00004 0.00000 -0.00056 -0.00055 3.13743 D21 -3.11461 -0.00036 0.00000 -0.00517 -0.00517 -3.11978 D22 0.01131 -0.00002 0.00000 -0.00131 -0.00131 0.00999 D23 0.03920 -0.00036 0.00000 -0.00474 -0.00474 0.03446 D24 -3.10064 -0.00023 0.00000 -0.00287 -0.00288 -3.10352 D25 -3.11744 -0.00029 0.00000 -0.00398 -0.00397 -3.12141 D26 0.02591 -0.00017 0.00000 -0.00210 -0.00211 0.02380 D27 -0.02533 0.00027 0.00000 0.00390 0.00390 -0.02143 D28 3.13131 -0.00005 0.00000 0.00020 0.00020 3.13151 Item Value Threshold Converged? Maximum Force 0.001668 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.053542 0.001800 NO RMS Displacement 0.015429 0.001200 NO Predicted change in Energy=-1.515468D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.075533 -0.419115 0.152573 2 6 0 0.065093 0.344834 1.276326 3 6 0 1.357713 0.141594 2.021821 4 6 0 2.601976 0.381102 1.426536 5 6 0 2.537201 -0.224536 4.080571 6 6 0 3.724565 0.001305 3.378495 7 7 0 3.768998 0.311586 2.077942 8 6 0 1.331496 -0.131886 3.393498 9 1 0 0.379044 -0.263464 3.898562 10 1 0 -0.909878 -0.307548 -0.406468 11 1 0 0.634332 -1.067770 -0.150879 12 8 0 -0.808105 1.097181 1.684364 13 1 0 2.659683 0.650043 0.372203 14 1 0 4.684977 -0.059746 3.887818 15 1 0 2.562613 -0.453579 5.141728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366094 0.000000 3 C 2.421296 1.505967 0.000000 4 C 3.071218 2.541585 1.399971 0.000000 5 C 4.721589 3.781441 2.400770 2.723031 0.000000 6 C 5.002406 4.234248 2.731708 2.283549 1.397765 7 N 4.361351 3.789803 2.417921 1.338321 2.411488 8 C 3.544831 2.512659 1.398920 2.397127 1.390820 9 H 3.776679 2.710114 2.155000 3.386416 2.166169 10 H 1.010498 2.051333 3.352654 4.020853 5.658866 11 H 1.008338 2.087198 2.589684 2.908451 4.715625 12 O 2.276444 1.222701 2.391191 3.493981 4.322016 13 H 2.944951 2.764504 2.162147 1.089622 3.812070 14 H 6.061654 5.322302 3.820100 3.254404 2.162695 15 H 5.643817 4.670803 3.397033 3.808004 1.085892 6 7 8 9 10 6 C 0.000000 7 N 1.337792 0.000000 8 C 2.396820 2.805134 0.000000 9 H 3.396040 3.890647 1.086079 0.000000 10 H 5.991610 5.333620 4.415242 4.494057 0.000000 11 H 4.811334 4.086122 3.731558 4.136430 1.740071 12 O 4.961463 4.660680 3.001605 2.857158 2.520953 13 H 3.254631 2.062687 3.391713 4.297792 3.776913 14 H 1.088820 2.062173 3.390485 4.310763 7.057244 15 H 2.160103 3.380478 2.162278 2.519837 6.546908 11 12 13 14 15 11 H 0.000000 12 O 3.183670 0.000000 13 H 2.706758 3.734602 0.000000 14 H 5.808175 6.030559 4.118878 0.000000 15 H 5.666320 5.071485 4.896506 2.496362 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8720081 1.1747593 0.9851383 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.6388279079 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.75D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.007503 -0.009466 0.004241 Rot= 0.999996 0.002510 -0.000310 0.001582 Ang= 0.34 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.982688562 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001666664 0.002658776 -0.002358680 2 6 -0.002251906 -0.005832717 0.002562491 3 6 0.000419030 0.007156757 0.001241876 4 6 0.000157528 -0.003955538 -0.001297217 5 6 0.000049748 0.000010160 -0.000012607 6 6 -0.000024556 0.000013821 0.000030304 7 7 -0.000028787 -0.000018366 -0.000044185 8 6 -0.000024779 -0.000062205 0.000026171 9 1 0.000006374 -0.000011523 -0.000022089 10 1 -0.000121176 0.000033658 -0.000069013 11 1 0.000112024 -0.000060544 -0.000047956 12 8 0.000031965 0.000078654 0.000022572 13 1 0.000006431 -0.000008062 -0.000008488 14 1 -0.000003446 -0.000001577 -0.000026100 15 1 0.000004888 -0.000001292 0.000002920 ------------------------------------------------------------------- Cartesian Forces: Max 0.007156757 RMS 0.001708932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004255924 RMS 0.000785058 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 13 out of 73 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= -1.54D-04 DEPred=-1.52D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 7.0384D-01 4.6835D-01 Trust test= 1.02D+00 RLast= 1.56D-01 DXMaxT set to 4.68D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00117 0.01412 0.01671 0.01800 0.02135 Eigenvalues --- 0.02266 0.02355 0.02535 0.03501 0.03680 Eigenvalues --- 0.03909 0.11020 0.12765 0.15575 0.15805 Eigenvalues --- 0.16013 0.16162 0.20522 0.22073 0.23367 Eigenvalues --- 0.24265 0.24691 0.27456 0.32542 0.34997 Eigenvalues --- 0.35294 0.35359 0.35413 0.41410 0.42114 Eigenvalues --- 0.44342 0.45718 0.46226 0.47634 0.48644 Eigenvalues --- 0.56135 0.57257 0.925951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.42358089D-06 EMin= 1.16710497D-03 Quartic linear search produced a step of 0.04514. Iteration 1 RMS(Cart)= 0.00222666 RMS(Int)= 0.00004134 Iteration 2 RMS(Cart)= 0.00001669 RMS(Int)= 0.00003760 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003760 Iteration 1 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58154 0.00039 -0.00008 0.00082 0.00074 2.58228 R2 1.90956 0.00014 0.00000 0.00031 0.00030 1.90987 R3 1.90548 0.00013 -0.00001 0.00029 0.00028 1.90577 R4 2.84586 0.00001 0.00009 -0.00009 0.00000 2.84586 R5 2.31057 0.00003 -0.00003 0.00001 -0.00001 2.31056 R6 2.64556 -0.00004 -0.00005 -0.00003 -0.00008 2.64548 R7 2.64358 -0.00002 -0.00004 0.00006 0.00002 2.64360 R8 2.52906 -0.00006 0.00001 -0.00014 -0.00013 2.52893 R9 2.05909 0.00001 0.00000 0.00003 0.00004 2.05912 R10 2.64139 0.00002 0.00003 -0.00006 -0.00002 2.64137 R11 2.62827 0.00003 0.00001 0.00005 0.00006 2.62832 R12 2.05204 0.00000 0.00000 0.00001 0.00001 2.05205 R13 2.52806 0.00004 0.00003 -0.00003 0.00000 2.52806 R14 2.05757 -0.00002 0.00000 -0.00005 -0.00005 2.05752 R15 2.05239 -0.00001 0.00001 -0.00005 -0.00005 2.05235 A1 2.06956 -0.00002 0.00012 -0.00036 -0.00042 2.06915 A2 2.13510 0.00000 0.00000 -0.00010 -0.00028 2.13482 A3 2.07808 0.00002 0.00002 -0.00004 -0.00019 2.07789 A4 2.00435 0.00007 -0.00003 0.00022 0.00019 2.00454 A5 2.14731 0.00016 0.00017 -0.00004 0.00012 2.14743 A6 2.13037 -0.00012 -0.00004 -0.00029 -0.00034 2.13003 A7 2.12856 -0.00008 -0.00015 -0.00002 -0.00018 2.12838 A8 2.08942 0.00009 0.00013 0.00032 0.00044 2.08986 A9 2.05673 0.00018 0.00016 -0.00003 0.00013 2.05686 A10 2.16418 -0.00007 -0.00007 0.00013 0.00006 2.16423 A11 2.09525 0.00004 0.00003 0.00008 0.00011 2.09536 A12 2.02373 0.00003 0.00004 -0.00021 -0.00017 2.02356 A13 2.06862 -0.00001 0.00000 0.00004 0.00004 2.06866 A14 2.10023 0.00000 0.00001 -0.00006 -0.00006 2.10017 A15 2.11425 0.00000 -0.00001 0.00003 0.00002 2.11427 A16 2.15795 0.00005 0.00002 0.00004 0.00006 2.15801 A17 2.10050 -0.00001 -0.00002 0.00011 0.00009 2.10059 A18 2.02468 -0.00004 0.00000 -0.00014 -0.00014 2.02454 A19 2.04460 -0.00001 0.00000 -0.00007 -0.00007 2.04453 A20 2.07278 -0.00011 -0.00007 -0.00007 -0.00014 2.07263 A21 2.08990 0.00004 0.00012 -0.00021 -0.00008 2.08981 A22 2.12051 0.00007 -0.00005 0.00028 0.00023 2.12074 D1 -3.10980 0.00119 0.00291 0.00635 0.00926 -3.10054 D2 0.08269 -0.00117 0.00120 0.00866 0.00985 0.09254 D3 -0.00032 0.00115 -0.00260 -0.01183 -0.01442 -0.01474 D4 -3.09102 -0.00120 -0.00431 -0.00952 -0.01383 -3.10485 D5 1.04720 -0.00426 0.00000 0.00000 0.00000 1.04720 D6 -2.23702 -0.00270 0.00106 0.00229 0.00335 -2.23367 D7 -2.14474 -0.00192 0.00170 -0.00227 -0.00057 -2.14531 D8 0.85422 -0.00036 0.00277 0.00001 0.00278 0.85700 D9 3.05015 0.00080 0.00038 0.00173 0.00211 3.05226 D10 -0.08305 0.00086 0.00036 0.00185 0.00221 -0.08084 D11 0.04863 -0.00073 -0.00066 -0.00054 -0.00120 0.04742 D12 -3.08456 -0.00066 -0.00068 -0.00043 -0.00111 -3.08567 D13 -3.06497 -0.00079 -0.00039 -0.00136 -0.00176 -3.06672 D14 0.07307 -0.00087 -0.00047 -0.00101 -0.00149 0.07159 D15 -0.06020 0.00069 0.00060 0.00083 0.00143 -0.05876 D16 3.07785 0.00060 0.00052 0.00118 0.00170 3.07955 D17 -0.00760 0.00029 0.00027 -0.00009 0.00018 -0.00742 D18 3.12590 0.00023 0.00029 -0.00020 0.00010 3.12600 D19 0.00766 -0.00018 -0.00020 -0.00013 -0.00033 0.00733 D20 3.13743 0.00003 -0.00002 0.00048 0.00046 3.13789 D21 -3.11978 -0.00026 -0.00023 -0.00074 -0.00097 -3.12075 D22 0.00999 -0.00005 -0.00006 -0.00012 -0.00018 0.00981 D23 0.03446 -0.00028 -0.00021 -0.00052 -0.00073 0.03372 D24 -3.10352 -0.00019 -0.00013 -0.00088 -0.00101 -3.10453 D25 -3.12141 -0.00019 -0.00018 0.00009 -0.00009 -3.12150 D26 0.02380 -0.00011 -0.00010 -0.00026 -0.00036 0.02344 D27 -0.02143 0.00018 0.00018 0.00043 0.00061 -0.02082 D28 3.13151 -0.00003 0.00001 -0.00016 -0.00015 3.13136 Item Value Threshold Converged? Maximum Force 0.000395 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.007753 0.001800 NO RMS Displacement 0.002226 0.001200 NO Predicted change in Energy=-1.061588D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.076903 -0.422934 0.155010 2 6 0 0.064221 0.344127 1.277055 3 6 0 1.356908 0.142734 2.022935 4 6 0 2.600978 0.380552 1.426666 5 6 0 2.537410 -0.223979 4.080922 6 6 0 3.724443 0.001063 3.378055 7 7 0 3.768331 0.310459 2.077272 8 6 0 1.331280 -0.131081 3.394568 9 1 0 0.379028 -0.262924 3.899888 10 1 0 -0.907859 -0.306533 -0.408364 11 1 0 0.638176 -1.063667 -0.153486 12 8 0 -0.808845 1.097312 1.683807 13 1 0 2.658377 0.648677 0.372090 14 1 0 4.685179 -0.060606 3.886638 15 1 0 2.563451 -0.453200 5.142032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366486 0.000000 3 C 2.421763 1.505967 0.000000 4 C 3.071440 2.541426 1.399930 0.000000 5 C 4.720911 3.781676 2.400703 2.722972 0.000000 6 C 5.001801 4.234278 2.731600 2.283441 1.397753 7 N 4.361053 3.789711 2.417860 1.338251 2.411515 8 C 3.544417 2.512990 1.398931 2.397194 1.390849 9 H 3.775922 2.710510 2.154939 3.386436 2.166311 10 H 1.010658 2.051570 3.352944 4.018876 5.659540 11 H 1.008487 2.087524 2.590133 2.904348 4.716183 12 O 2.276864 1.222694 2.390966 3.493818 4.323123 13 H 2.945714 2.764301 2.162196 1.089640 3.812033 14 H 6.060837 5.322309 3.819963 3.254224 2.162718 15 H 5.642940 4.671180 3.397006 3.807951 1.085898 6 7 8 9 10 6 C 0.000000 7 N 1.337792 0.000000 8 C 2.396865 2.805253 0.000000 9 H 3.396145 3.890768 1.086055 0.000000 10 H 5.990811 5.331588 4.416653 4.496556 0.000000 11 H 4.809415 4.081957 3.733469 4.139829 1.740242 12 O 4.962151 4.660955 3.002630 2.858724 2.521461 13 H 3.254493 2.062531 3.391840 4.297884 3.773537 14 H 1.088794 2.062063 3.390536 4.310922 7.056175 15 H 2.160063 3.380483 2.162322 2.520086 6.548161 11 12 13 14 15 11 H 0.000000 12 O 3.184234 0.000000 13 H 2.699919 3.734101 0.000000 14 H 5.805770 6.031380 4.118622 0.000000 15 H 5.667615 5.073046 4.896477 2.496372 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8713799 1.1746717 0.9851760 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.6282992019 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.75D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.001936 -0.003050 0.001540 Rot= 1.000000 0.000350 -0.000121 0.000077 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.982689725 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001658731 0.002766101 -0.002198680 2 6 -0.002210775 -0.005731247 0.002406944 3 6 0.000407676 0.006850592 0.001134526 4 6 0.000140054 -0.003882758 -0.001296675 5 6 0.000028347 0.000005142 -0.000004759 6 6 -0.000004003 -0.000021195 0.000017130 7 7 -0.000002234 0.000011588 -0.000007789 8 6 -0.000003999 0.000005586 -0.000019639 9 1 0.000003384 0.000000539 0.000003939 10 1 -0.000016110 0.000001604 -0.000001954 11 1 0.000009908 -0.000001690 -0.000004091 12 8 -0.000009091 -0.000013163 -0.000016421 13 1 -0.000003199 -0.000004953 -0.000012147 14 1 0.000001317 0.000005104 -0.000000844 15 1 -0.000000005 0.000008748 0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.006850592 RMS 0.001659513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004178866 RMS 0.000768723 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 13 out of 73 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= -1.16D-06 DEPred=-1.06D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 7.8767D-01 7.5206D-02 Trust test= 1.10D+00 RLast= 2.51D-02 DXMaxT set to 4.68D-01 ITU= 1 1 0 Eigenvalues --- 0.00104 0.01498 0.01665 0.01812 0.02133 Eigenvalues --- 0.02266 0.02355 0.02531 0.03501 0.03726 Eigenvalues --- 0.03923 0.11002 0.12764 0.15584 0.15817 Eigenvalues --- 0.16023 0.16172 0.20203 0.22073 0.23368 Eigenvalues --- 0.24304 0.24856 0.27464 0.32294 0.35000 Eigenvalues --- 0.35209 0.35299 0.35407 0.39859 0.42132 Eigenvalues --- 0.44229 0.45718 0.46106 0.47414 0.48788 Eigenvalues --- 0.56136 0.57282 0.926281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.23865282D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14743 -0.14743 Iteration 1 RMS(Cart)= 0.00092776 RMS(Int)= 0.00000499 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000441 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000441 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58228 0.00009 0.00011 0.00009 0.00020 2.58248 R2 1.90987 0.00001 0.00004 -0.00001 0.00004 1.90990 R3 1.90577 0.00001 0.00004 -0.00002 0.00002 1.90578 R4 2.84586 0.00000 0.00000 -0.00002 -0.00002 2.84584 R5 2.31056 -0.00001 0.00000 0.00000 -0.00001 2.31055 R6 2.64548 -0.00002 -0.00001 0.00006 0.00005 2.64553 R7 2.64360 -0.00005 0.00000 -0.00004 -0.00003 2.64356 R8 2.52893 0.00000 -0.00002 0.00000 -0.00002 2.52891 R9 2.05912 0.00001 0.00001 0.00004 0.00004 2.05916 R10 2.64137 0.00002 0.00000 -0.00003 -0.00004 2.64133 R11 2.62832 0.00002 0.00001 0.00002 0.00003 2.62836 R12 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 R13 2.52806 0.00005 0.00000 0.00003 0.00003 2.52809 R14 2.05752 0.00000 -0.00001 0.00000 -0.00001 2.05752 R15 2.05235 0.00000 -0.00001 0.00000 -0.00001 2.05234 A1 2.06915 0.00000 -0.00006 -0.00008 -0.00017 2.06898 A2 2.13482 0.00000 -0.00004 0.00000 -0.00007 2.13476 A3 2.07789 0.00000 -0.00003 -0.00012 -0.00017 2.07772 A4 2.00454 0.00003 0.00003 0.00002 0.00004 2.00458 A5 2.14743 0.00009 0.00002 -0.00016 -0.00014 2.14729 A6 2.13003 -0.00001 -0.00005 0.00012 0.00007 2.13011 A7 2.12838 -0.00003 -0.00003 -0.00007 -0.00009 2.12829 A8 2.08986 0.00004 0.00007 0.00005 0.00012 2.08998 A9 2.05686 0.00016 0.00002 -0.00003 -0.00001 2.05685 A10 2.16423 -0.00008 0.00001 0.00001 0.00002 2.16425 A11 2.09536 0.00004 0.00002 0.00001 0.00003 2.09539 A12 2.02356 0.00004 -0.00003 -0.00002 -0.00004 2.02352 A13 2.06866 0.00000 0.00001 0.00003 0.00003 2.06870 A14 2.10017 0.00000 -0.00001 0.00001 0.00000 2.10017 A15 2.11427 -0.00001 0.00000 -0.00003 -0.00003 2.11424 A16 2.15801 0.00003 0.00001 -0.00003 -0.00002 2.15799 A17 2.10059 -0.00002 0.00001 0.00001 0.00002 2.10061 A18 2.02454 -0.00001 -0.00002 0.00002 0.00000 2.02454 A19 2.04453 -0.00001 -0.00001 0.00001 0.00000 2.04452 A20 2.07263 -0.00008 -0.00002 0.00001 -0.00001 2.07262 A21 2.08981 0.00004 -0.00001 0.00000 -0.00001 2.08980 A22 2.12074 0.00004 0.00003 -0.00002 0.00002 2.12075 D1 -3.10054 0.00114 0.00136 0.00142 0.00278 -3.09776 D2 0.09254 -0.00115 0.00145 0.00189 0.00334 0.09588 D3 -0.01474 0.00114 -0.00213 -0.00294 -0.00507 -0.01981 D4 -3.10485 -0.00115 -0.00204 -0.00247 -0.00451 -3.10936 D5 1.04720 -0.00418 0.00000 0.00000 0.00000 1.04720 D6 -2.23367 -0.00269 0.00049 -0.00039 0.00010 -2.23357 D7 -2.14531 -0.00191 -0.00008 -0.00048 -0.00056 -2.14587 D8 0.85700 -0.00042 0.00041 -0.00086 -0.00045 0.85655 D9 3.05226 0.00075 0.00031 -0.00031 0.00000 3.05226 D10 -0.08084 0.00083 0.00033 -0.00028 0.00004 -0.08080 D11 0.04742 -0.00070 -0.00018 0.00007 -0.00011 0.04731 D12 -3.08567 -0.00063 -0.00016 0.00009 -0.00007 -3.08575 D13 -3.06672 -0.00075 -0.00026 0.00025 -0.00001 -3.06673 D14 0.07159 -0.00084 -0.00022 0.00022 0.00001 0.07159 D15 -0.05876 0.00066 0.00021 -0.00013 0.00009 -0.05867 D16 3.07955 0.00057 0.00025 -0.00015 0.00010 3.07965 D17 -0.00742 0.00029 0.00003 0.00007 0.00010 -0.00732 D18 3.12600 0.00022 0.00001 0.00005 0.00006 3.12606 D19 0.00733 -0.00017 -0.00005 0.00009 0.00005 0.00737 D20 3.13789 0.00002 0.00007 -0.00012 -0.00005 3.13784 D21 -3.12075 -0.00024 -0.00014 0.00022 0.00008 -3.12067 D22 0.00981 -0.00005 -0.00003 0.00001 -0.00002 0.00979 D23 0.03372 -0.00027 -0.00011 0.00005 -0.00005 0.03367 D24 -3.10453 -0.00017 -0.00015 0.00008 -0.00007 -3.10460 D25 -3.12150 -0.00019 -0.00001 -0.00008 -0.00009 -3.12159 D26 0.02344 -0.00010 -0.00005 -0.00005 -0.00010 0.02333 D27 -0.02082 0.00016 0.00009 -0.00015 -0.00006 -0.02088 D28 3.13136 -0.00002 -0.00002 0.00005 0.00003 3.13139 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003816 0.001800 NO RMS Displacement 0.000928 0.001200 YES Predicted change in Energy=-8.154658D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.077391 -0.423843 0.155551 2 6 0 0.063966 0.343693 1.277368 3 6 0 1.356671 0.142449 2.023234 4 6 0 2.600692 0.379909 1.426660 5 6 0 2.537526 -0.223678 4.081113 6 6 0 3.724455 0.001004 3.377993 7 7 0 3.768143 0.309979 2.077088 8 6 0 1.331263 -0.130930 3.394939 9 1 0 0.379089 -0.262573 3.900452 10 1 0 -0.907310 -0.305688 -0.409023 11 1 0 0.639388 -1.061648 -0.155092 12 8 0 -0.809268 1.096690 1.684097 13 1 0 2.657976 0.647640 0.371956 14 1 0 4.685268 -0.060514 3.886443 15 1 0 2.563710 -0.452488 5.142308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366590 0.000000 3 C 2.421871 1.505955 0.000000 4 C 3.071460 2.541373 1.399956 0.000000 5 C 4.721006 3.781718 2.400694 2.722944 0.000000 6 C 5.001866 4.234293 2.731626 2.283443 1.397734 7 N 4.361070 3.789672 2.417884 1.338240 2.411498 8 C 3.544537 2.513049 1.398913 2.397192 1.390866 9 H 3.776065 2.710614 2.154915 3.386437 2.166334 10 H 1.010677 2.051582 3.352955 4.018191 5.659941 11 H 1.008497 2.087590 2.590260 2.902885 4.717049 12 O 2.276866 1.222691 2.391000 3.493978 4.323203 13 H 2.945699 2.764244 2.162252 1.089662 3.812027 14 H 6.060898 5.322319 3.819987 3.254222 2.162710 15 H 5.643048 4.671229 3.396986 3.807925 1.085898 6 7 8 9 10 6 C 0.000000 7 N 1.337807 0.000000 8 C 2.396886 2.805266 0.000000 9 H 3.396162 3.890779 1.086052 0.000000 10 H 5.990726 5.331009 4.417225 4.497583 0.000000 11 H 4.809320 4.080820 3.734655 4.141704 1.740181 12 O 4.962304 4.661121 3.002650 2.858675 2.521394 13 H 3.254501 2.062513 3.391868 4.297919 3.772271 14 H 1.088792 2.062074 3.390558 4.310940 7.056066 15 H 2.160044 3.380472 2.162319 2.520088 6.548802 11 12 13 14 15 11 H 0.000000 12 O 3.184281 0.000000 13 H 2.697062 3.734320 0.000000 14 H 5.805637 6.031532 4.118618 0.000000 15 H 5.668910 5.073082 4.896471 2.496367 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8713745 1.1746845 0.9851129 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.6253258963 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.75D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.000692 -0.001248 0.000621 Rot= 1.000000 0.000086 -0.000049 -0.000007 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.982689815 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001667065 0.002800432 -0.002161634 2 6 -0.002242349 -0.005764409 0.002354577 3 6 0.000430708 0.006848800 0.001099670 4 6 0.000130477 -0.003878022 -0.001285266 5 6 0.000010288 0.000002238 0.000001828 6 6 -0.000002327 -0.000004934 0.000003594 7 7 -0.000000138 0.000000818 -0.000006575 8 6 0.000000131 0.000008116 -0.000012900 9 1 0.000002896 0.000002529 0.000005604 10 1 -0.000007055 0.000001033 0.000004813 11 1 0.000006589 -0.000007513 0.000003237 12 8 0.000004764 -0.000014107 -0.000003266 13 1 -0.000003735 -0.000002698 -0.000002034 14 1 0.000002022 0.000002856 -0.000001143 15 1 0.000000664 0.000004859 -0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.006848800 RMS 0.001660686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004173032 RMS 0.000767520 Search for a local minimum. Step number 4 out of a maximum of 75 on scan point 13 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.95D-08 DEPred=-8.15D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 8.10D-03 DXMaxT set to 4.68D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00110 0.01489 0.01669 0.01827 0.02134 Eigenvalues --- 0.02266 0.02357 0.02553 0.03511 0.03670 Eigenvalues --- 0.03917 0.10928 0.12758 0.15525 0.15769 Eigenvalues --- 0.15997 0.16175 0.18578 0.22073 0.23339 Eigenvalues --- 0.23840 0.24348 0.27458 0.31546 0.34950 Eigenvalues --- 0.35006 0.35299 0.35412 0.38954 0.42160 Eigenvalues --- 0.44075 0.45714 0.45948 0.47501 0.48839 Eigenvalues --- 0.56083 0.57267 0.928421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.21423314D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21735 -0.23955 0.02220 Iteration 1 RMS(Cart)= 0.00011593 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000044 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58248 0.00003 0.00003 0.00008 0.00011 2.58259 R2 1.90990 0.00000 0.00000 0.00002 0.00002 1.90992 R3 1.90578 0.00001 0.00000 0.00003 0.00003 1.90581 R4 2.84584 -0.00001 0.00000 -0.00003 -0.00003 2.84581 R5 2.31055 -0.00001 0.00000 -0.00002 -0.00002 2.31053 R6 2.64553 -0.00003 0.00001 0.00000 0.00002 2.64555 R7 2.64356 -0.00005 -0.00001 -0.00002 -0.00002 2.64354 R8 2.52891 0.00000 0.00000 0.00000 0.00000 2.52891 R9 2.05916 0.00000 0.00001 -0.00001 0.00000 2.05916 R10 2.64133 0.00003 -0.00001 0.00000 -0.00001 2.64132 R11 2.62836 0.00000 0.00001 0.00000 0.00001 2.62837 R12 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 R13 2.52809 0.00004 0.00001 0.00001 0.00002 2.52810 R14 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R15 2.05234 0.00000 0.00000 0.00000 0.00000 2.05234 A1 2.06898 0.00000 -0.00003 -0.00002 -0.00005 2.06893 A2 2.13476 0.00000 -0.00001 -0.00002 -0.00003 2.13473 A3 2.07772 0.00001 -0.00003 0.00008 0.00005 2.07778 A4 2.00458 0.00003 0.00001 -0.00003 -0.00003 2.00455 A5 2.14729 0.00011 -0.00003 0.00001 -0.00002 2.14726 A6 2.13011 -0.00003 0.00002 0.00002 0.00004 2.13015 A7 2.12829 -0.00002 -0.00002 -0.00007 -0.00008 2.12820 A8 2.08998 0.00002 0.00002 0.00005 0.00007 2.09005 A9 2.05685 0.00017 -0.00001 0.00001 0.00000 2.05685 A10 2.16425 -0.00008 0.00000 -0.00001 -0.00001 2.16424 A11 2.09539 0.00004 0.00000 -0.00001 -0.00001 2.09538 A12 2.02352 0.00004 -0.00001 0.00002 0.00001 2.02353 A13 2.06870 0.00000 0.00001 -0.00001 0.00000 2.06870 A14 2.10017 0.00001 0.00000 0.00002 0.00002 2.10019 A15 2.11424 0.00000 -0.00001 -0.00001 -0.00002 2.11422 A16 2.15799 0.00003 -0.00001 0.00000 0.00000 2.15798 A17 2.10061 -0.00002 0.00000 -0.00001 0.00000 2.10060 A18 2.02454 -0.00002 0.00000 0.00000 0.00001 2.02455 A19 2.04452 -0.00001 0.00000 0.00000 0.00000 2.04452 A20 2.07262 -0.00008 0.00000 0.00000 0.00000 2.07262 A21 2.08980 0.00004 0.00000 0.00003 0.00003 2.08983 A22 2.12075 0.00003 0.00000 -0.00003 -0.00003 2.12073 D1 -3.09776 0.00114 0.00040 -0.00026 0.00014 -3.09762 D2 0.09588 -0.00114 0.00051 -0.00024 0.00027 0.09615 D3 -0.01981 0.00114 -0.00078 0.00043 -0.00036 -0.02017 D4 -3.10936 -0.00114 -0.00067 0.00045 -0.00023 -3.10958 D5 1.04720 -0.00417 0.00000 0.00000 0.00000 1.04720 D6 -2.23357 -0.00269 -0.00005 -0.00004 -0.00009 -2.23366 D7 -2.14587 -0.00191 -0.00011 -0.00003 -0.00013 -2.14601 D8 0.85655 -0.00042 -0.00016 -0.00007 -0.00023 0.85632 D9 3.05226 0.00075 -0.00005 0.00004 -0.00001 3.05225 D10 -0.08080 0.00083 -0.00004 0.00002 -0.00002 -0.08082 D11 0.04731 -0.00070 0.00000 0.00008 0.00008 0.04739 D12 -3.08575 -0.00062 0.00001 0.00005 0.00006 -3.08568 D13 -3.06673 -0.00075 0.00004 -0.00001 0.00003 -3.06671 D14 0.07159 -0.00084 0.00003 0.00001 0.00004 0.07164 D15 -0.05867 0.00066 -0.00001 -0.00006 -0.00007 -0.05875 D16 3.07965 0.00057 -0.00002 -0.00004 -0.00005 3.07960 D17 -0.00732 0.00029 0.00002 -0.00005 -0.00003 -0.00735 D18 3.12606 0.00021 0.00001 -0.00003 -0.00002 3.12604 D19 0.00737 -0.00017 0.00002 0.00001 0.00003 0.00740 D20 3.13784 0.00002 -0.00002 -0.00001 -0.00003 3.13781 D21 -3.12067 -0.00024 0.00004 0.00002 0.00006 -3.12061 D22 0.00979 -0.00005 0.00000 0.00000 0.00000 0.00980 D23 0.03367 -0.00026 0.00000 0.00002 0.00002 0.03369 D24 -3.10460 -0.00017 0.00001 0.00000 0.00000 -3.10459 D25 -3.12159 -0.00019 -0.00002 0.00001 -0.00001 -3.12160 D26 0.02333 -0.00010 -0.00001 -0.00001 -0.00003 0.02331 D27 -0.02088 0.00016 -0.00003 0.00000 -0.00003 -0.02091 D28 3.13139 -0.00002 0.00001 0.00002 0.00003 3.13142 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000350 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-2.031583D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3666 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0107 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0085 -DE/DX = 0.0 ! ! R4 R(2,3) 1.506 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2227 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3989 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3382 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0897 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3977 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3909 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3378 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0861 -DE/DX = 0.0 ! ! A1 A(2,1,10) 118.544 -DE/DX = 0.0 ! ! A2 A(2,1,11) 122.3126 -DE/DX = 0.0 ! ! A3 A(10,1,11) 119.0449 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.8538 -DE/DX = 0.0 ! ! A5 A(1,2,12) 123.0304 -DE/DX = 0.0001 ! ! A6 A(3,2,12) 122.0461 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.9419 -DE/DX = 0.0 ! ! A8 A(2,3,8) 119.7469 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.8486 -DE/DX = 0.0002 ! ! A10 A(3,4,7) 124.0024 -DE/DX = -0.0001 ! ! A11 A(3,4,13) 120.0567 -DE/DX = 0.0 ! ! A12 A(7,4,13) 115.9392 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.5276 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.3309 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.1368 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.6435 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.356 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.9977 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.1425 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.7525 -DE/DX = -0.0001 ! ! A21 A(3,8,9) 119.7369 -DE/DX = 0.0 ! ! A22 A(5,8,9) 121.5103 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -177.4887 -DE/DX = 0.0011 ! ! D2 D(10,1,2,12) 5.4933 -DE/DX = -0.0011 ! ! D3 D(11,1,2,3) -1.1351 -DE/DX = 0.0011 ! ! D4 D(11,1,2,12) -178.1531 -DE/DX = -0.0011 ! ! D5 D(1,2,3,4) 60.0 -DE/DX = -0.0042 ! ! D6 D(1,2,3,8) -127.974 -DE/DX = -0.0027 ! ! D7 D(12,2,3,4) -122.9495 -DE/DX = -0.0019 ! ! D8 D(12,2,3,8) 49.0766 -DE/DX = -0.0004 ! ! D9 D(2,3,4,7) 174.8817 -DE/DX = 0.0008 ! ! D10 D(2,3,4,13) -4.6293 -DE/DX = 0.0008 ! ! D11 D(8,3,4,7) 2.7109 -DE/DX = -0.0007 ! ! D12 D(8,3,4,13) -176.8002 -DE/DX = -0.0006 ! ! D13 D(2,3,8,5) -175.7109 -DE/DX = -0.0008 ! ! D14 D(2,3,8,9) 4.102 -DE/DX = -0.0008 ! ! D15 D(4,3,8,5) -3.3618 -DE/DX = 0.0007 ! ! D16 D(4,3,8,9) 176.4511 -DE/DX = 0.0006 ! ! D17 D(3,4,7,6) -0.4196 -DE/DX = 0.0003 ! ! D18 D(13,4,7,6) 179.1098 -DE/DX = 0.0002 ! ! D19 D(8,5,6,7) 0.4224 -DE/DX = -0.0002 ! ! D20 D(8,5,6,14) 179.7849 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) -178.8014 -DE/DX = -0.0002 ! ! D22 D(15,5,6,14) 0.5611 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) 1.929 -DE/DX = -0.0003 ! ! D24 D(6,5,8,9) -177.8804 -DE/DX = -0.0002 ! ! D25 D(15,5,8,3) -178.8537 -DE/DX = -0.0002 ! ! D26 D(15,5,8,9) 1.3369 -DE/DX = -0.0001 ! ! D27 D(5,6,7,4) -1.1965 -DE/DX = 0.0002 ! ! D28 D(14,6,7,4) 179.4155 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01399360 RMS(Int)= 0.00799149 Iteration 2 RMS(Cart)= 0.00017888 RMS(Int)= 0.00799075 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00799075 Iteration 1 RMS(Cart)= 0.00764942 RMS(Int)= 0.00435311 Iteration 2 RMS(Cart)= 0.00417461 RMS(Int)= 0.00486264 Iteration 3 RMS(Cart)= 0.00227549 RMS(Int)= 0.00549151 Iteration 4 RMS(Cart)= 0.00123949 RMS(Int)= 0.00590544 Iteration 5 RMS(Cart)= 0.00067491 RMS(Int)= 0.00614734 Iteration 6 RMS(Cart)= 0.00036742 RMS(Int)= 0.00628330 Iteration 7 RMS(Cart)= 0.00020000 RMS(Int)= 0.00635847 Iteration 8 RMS(Cart)= 0.00010886 RMS(Int)= 0.00639973 Iteration 9 RMS(Cart)= 0.00005925 RMS(Int)= 0.00642227 Iteration 10 RMS(Cart)= 0.00003225 RMS(Int)= 0.00643458 Iteration 11 RMS(Cart)= 0.00001755 RMS(Int)= 0.00644128 Iteration 12 RMS(Cart)= 0.00000955 RMS(Int)= 0.00644493 Iteration 13 RMS(Cart)= 0.00000520 RMS(Int)= 0.00644692 Iteration 14 RMS(Cart)= 0.00000283 RMS(Int)= 0.00644800 Iteration 15 RMS(Cart)= 0.00000154 RMS(Int)= 0.00644859 Iteration 16 RMS(Cart)= 0.00000084 RMS(Int)= 0.00644891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.097318 -0.442337 0.171050 2 6 0 0.079844 0.365047 1.259543 3 6 0 1.367299 0.141948 2.008261 4 6 0 2.615596 0.402330 1.429377 5 6 0 2.534227 -0.235143 4.074039 6 6 0 3.725761 0.003101 3.384194 7 7 0 3.778000 0.330724 2.088617 8 6 0 1.333527 -0.140418 3.378434 9 1 0 0.377993 -0.279228 3.875635 10 1 0 -0.934592 -0.328482 -0.383487 11 1 0 0.600706 -1.106584 -0.126844 12 8 0 -0.782172 1.132712 1.662769 13 1 0 2.680530 0.689694 0.380279 14 1 0 4.682550 -0.058963 3.900120 15 1 0 2.552228 -0.474403 5.133105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366774 0.000000 3 C 2.421123 1.505953 0.000000 4 C 3.107531 2.541706 1.400411 0.000000 5 C 4.711824 3.782276 2.402365 2.721622 0.000000 6 C 5.013846 4.235312 2.734011 2.283234 1.397284 7 N 4.392354 3.790105 2.419415 1.338248 2.410203 8 C 3.525023 2.513348 1.399373 2.395223 1.390870 9 H 3.738513 2.710706 2.154809 3.384607 2.165791 10 H 1.010694 2.051734 3.352681 4.052703 5.648979 11 H 1.008564 2.087837 2.589435 2.959464 4.705883 12 O 2.274869 1.222691 2.391904 3.483211 4.322471 13 H 3.006944 2.764430 2.162159 1.089680 3.810590 14 H 6.074543 5.323283 3.822353 3.254176 2.162540 15 H 5.625221 4.671386 3.398322 3.806609 1.085905 6 7 8 9 10 6 C 0.000000 7 N 1.337380 0.000000 8 C 2.396542 2.803756 0.000000 9 H 3.395405 3.889154 1.086058 0.000000 10 H 6.002022 5.362310 4.396793 4.457066 0.000000 11 H 4.829572 4.131503 3.709107 4.093160 1.740244 12 O 4.955884 4.649699 3.006751 2.869902 2.519024 13 H 3.253832 2.061969 3.390050 4.296278 3.832640 14 H 1.088796 2.061944 3.390390 4.310258 7.069245 15 H 2.159602 3.379298 2.162325 2.519250 6.527787 11 12 13 14 15 11 H 0.000000 12 O 3.182689 0.000000 13 H 2.794541 3.719053 0.000000 14 H 5.828842 6.024037 4.117991 0.000000 15 H 5.645809 5.073882 4.894991 2.496220 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8777110 1.1674072 0.9886332 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.5233734269 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.78D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.016525 0.015613 -0.011709 Rot= 0.999998 0.000592 0.000926 0.001523 Ang= 0.22 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.981730579 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.002630548 0.003585697 -0.003130728 2 6 -0.005851919 -0.010884926 0.005193307 3 6 0.002403021 0.010446549 0.001694559 4 6 -0.000085147 -0.004432314 -0.002035786 5 6 -0.000197607 -0.000194677 0.000081949 6 6 0.000128469 0.000080229 0.000116965 7 7 -0.000001967 0.000077959 -0.000299068 8 6 -0.000615695 -0.000791939 -0.000337250 9 1 0.000011729 -0.000065069 0.000127336 10 1 -0.000039676 0.000002100 -0.000048798 11 1 0.000245407 0.000307857 -0.000221095 12 8 0.001444246 0.002043012 -0.001064664 13 1 -0.000014012 -0.000190695 -0.000081942 14 1 0.000013241 -0.000032944 -0.000000190 15 1 -0.000070637 0.000049159 0.000005404 ------------------------------------------------------------------- Cartesian Forces: Max 0.010884926 RMS 0.002827871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005823111 RMS 0.001141576 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 14 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00110 0.01494 0.01669 0.01827 0.02134 Eigenvalues --- 0.02266 0.02357 0.02553 0.03513 0.03673 Eigenvalues --- 0.03923 0.10928 0.12758 0.15525 0.15769 Eigenvalues --- 0.15996 0.16175 0.18527 0.22070 0.23304 Eigenvalues --- 0.23810 0.24339 0.27456 0.31505 0.34948 Eigenvalues --- 0.35006 0.35299 0.35412 0.38954 0.42159 Eigenvalues --- 0.44066 0.45713 0.45947 0.47499 0.48843 Eigenvalues --- 0.56080 0.57267 0.928431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.94385736D-04 EMin= 1.09787374D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01495005 RMS(Int)= 0.00038634 Iteration 2 RMS(Cart)= 0.00042812 RMS(Int)= 0.00020440 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00020440 Iteration 1 RMS(Cart)= 0.00000614 RMS(Int)= 0.00000347 Iteration 2 RMS(Cart)= 0.00000335 RMS(Int)= 0.00000388 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000438 Iteration 4 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58283 0.00004 0.00000 -0.00011 -0.00011 2.58272 R2 1.90994 0.00006 0.00000 0.00023 0.00023 1.91016 R3 1.90591 0.00003 0.00000 0.00029 0.00029 1.90620 R4 2.84584 0.00025 0.00000 0.00189 0.00189 2.84773 R5 2.31055 -0.00009 0.00000 -0.00096 -0.00096 2.30959 R6 2.64639 -0.00026 0.00000 -0.00104 -0.00104 2.64536 R7 2.64443 -0.00024 0.00000 -0.00120 -0.00119 2.64324 R8 2.52892 -0.00006 0.00000 0.00026 0.00026 2.52918 R9 2.05920 0.00003 0.00000 -0.00008 -0.00008 2.05912 R10 2.64048 0.00042 0.00000 0.00068 0.00067 2.64116 R11 2.62836 -0.00010 0.00000 0.00027 0.00027 2.62863 R12 2.05206 -0.00001 0.00000 -0.00004 -0.00004 2.05203 R13 2.52728 0.00045 0.00000 0.00078 0.00077 2.52805 R14 2.05753 0.00001 0.00000 0.00007 0.00007 2.05760 R15 2.05235 0.00006 0.00000 0.00024 0.00024 2.05260 A1 2.06894 0.00006 0.00000 -0.00014 -0.00105 2.06789 A2 2.13480 -0.00010 0.00000 -0.00331 -0.00422 2.13058 A3 2.07771 0.00002 0.00000 -0.00090 -0.00182 2.07589 A4 2.00341 0.00004 0.00000 -0.00062 -0.00087 2.00255 A5 2.14378 0.00100 0.00000 0.00442 0.00417 2.14795 A6 2.13149 -0.00062 0.00000 -0.00012 -0.00038 2.13112 A7 2.12821 -0.00026 0.00000 -0.00397 -0.00406 2.12414 A8 2.08985 -0.00036 0.00000 0.00361 0.00352 2.09338 A9 2.05304 0.00092 0.00000 0.00383 0.00376 2.05680 A10 2.16600 -0.00039 0.00000 -0.00183 -0.00183 2.16417 A11 2.09454 0.00016 0.00000 0.00051 0.00051 2.09505 A12 2.02263 0.00023 0.00000 0.00132 0.00132 2.02395 A13 2.06875 -0.00005 0.00000 0.00001 0.00000 2.06876 A14 2.10010 0.00010 0.00000 0.00042 0.00043 2.10053 A15 2.11423 -0.00005 0.00000 -0.00042 -0.00042 2.11381 A16 2.15718 0.00015 0.00000 0.00057 0.00056 2.15774 A17 2.10099 -0.00008 0.00000 -0.00054 -0.00053 2.10046 A18 2.02492 -0.00007 0.00000 0.00001 0.00001 2.02493 A19 2.04474 -0.00013 0.00000 0.00000 -0.00001 2.04472 A20 2.07441 -0.00043 0.00000 -0.00169 -0.00168 2.07273 A21 2.08895 0.00034 0.00000 0.00317 0.00317 2.09211 A22 2.11983 0.00009 0.00000 -0.00148 -0.00149 2.11834 D1 -3.12150 0.00236 0.00000 0.04879 0.04877 -3.07272 D2 0.12002 -0.00234 0.00000 0.00807 0.00797 0.12799 D3 -0.04405 0.00199 0.00000 -0.03119 -0.03109 -0.07514 D4 -3.08571 -0.00271 0.00000 -0.07191 -0.07190 3.12558 D5 1.13446 -0.00582 0.00000 0.00000 0.00001 1.13447 D6 -2.17754 -0.00361 0.00000 0.02463 0.02462 -2.15292 D7 -2.10628 -0.00106 0.00000 0.04069 0.04066 -2.06562 D8 0.86491 0.00116 0.00000 0.06532 0.06527 0.93018 D9 3.03662 0.00104 0.00000 0.00979 0.00976 3.04637 D10 -0.09809 0.00105 0.00000 0.00918 0.00916 -0.08892 D11 0.06200 -0.00101 0.00000 -0.01434 -0.01436 0.04764 D12 -3.07270 -0.00100 0.00000 -0.01495 -0.01495 -3.08765 D13 -3.05093 -0.00107 0.00000 -0.00929 -0.00936 -3.06029 D14 0.08930 -0.00119 0.00000 -0.01088 -0.01093 0.07836 D15 -0.07250 0.00094 0.00000 0.01353 0.01356 -0.05894 D16 3.06773 0.00082 0.00000 0.01195 0.01198 3.07971 D17 -0.01336 0.00042 0.00000 0.00556 0.00555 -0.00781 D18 3.12160 0.00041 0.00000 0.00615 0.00612 3.12772 D19 0.01095 -0.00030 0.00000 -0.00416 -0.00415 0.00680 D20 3.13727 0.00004 0.00000 -0.00048 -0.00047 3.13680 D21 -3.11552 -0.00037 0.00000 -0.00496 -0.00495 -3.12048 D22 0.01080 -0.00003 0.00000 -0.00127 -0.00128 0.00953 D23 0.03923 -0.00037 0.00000 -0.00518 -0.00518 0.03405 D24 -3.10097 -0.00025 0.00000 -0.00357 -0.00359 -3.10456 D25 -3.11761 -0.00030 0.00000 -0.00437 -0.00436 -3.12198 D26 0.02537 -0.00018 0.00000 -0.00276 -0.00277 0.02260 D27 -0.02434 0.00028 0.00000 0.00407 0.00407 -0.02027 D28 3.13191 -0.00005 0.00000 0.00054 0.00054 3.13246 Item Value Threshold Converged? Maximum Force 0.001721 0.000450 NO RMS Force 0.000401 0.000300 NO Maximum Displacement 0.058905 0.001800 NO RMS Displacement 0.015052 0.001200 NO Predicted change in Energy=-1.500442D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.101686 -0.459572 0.186325 2 6 0 0.073385 0.361935 1.264466 3 6 0 1.361934 0.149573 2.016429 4 6 0 2.606864 0.405785 1.429814 5 6 0 2.535783 -0.239608 4.074148 6 6 0 3.724328 0.005157 3.380714 7 7 0 3.771764 0.334372 2.084934 8 6 0 1.332074 -0.145172 3.383438 9 1 0 0.379620 -0.292440 3.884384 10 1 0 -0.917931 -0.325203 -0.394565 11 1 0 0.610894 -1.106691 -0.115296 12 8 0 -0.770817 1.163883 1.635860 13 1 0 2.666944 0.688494 0.379205 14 1 0 4.682967 -0.056207 3.893362 15 1 0 2.558053 -0.484306 5.131870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366715 0.000000 3 C 2.421264 1.506952 0.000000 4 C 3.103442 2.539248 1.399862 0.000000 5 C 4.703168 3.784121 2.400748 2.722882 0.000000 6 C 5.005844 4.234995 2.731855 2.283690 1.397640 7 N 4.386191 3.788394 2.417876 1.338384 2.411239 8 C 3.517960 2.516247 1.398742 2.396933 1.391012 9 H 3.732991 2.717712 2.156286 3.387189 2.165142 10 H 1.010814 2.051158 3.352028 4.035701 5.648439 11 H 1.008716 2.085550 2.585830 2.942592 4.691320 12 O 2.276948 1.222183 2.392130 3.467837 4.341502 13 H 3.003426 2.759868 2.161941 1.089639 3.811978 14 H 6.066113 5.322986 3.820272 3.254644 2.162572 15 H 5.615446 4.674026 3.396833 3.807869 1.085886 6 7 8 9 10 6 C 0.000000 7 N 1.337789 0.000000 8 C 2.396974 2.805024 0.000000 9 H 3.395485 3.890701 1.086188 0.000000 10 H 5.992699 5.345671 4.400937 4.471478 0.000000 11 H 4.811629 4.112028 3.699428 4.088268 1.739546 12 O 4.959182 4.639482 3.031469 2.915517 2.522230 13 H 3.254853 2.062896 3.391503 4.298879 3.804948 14 H 1.088835 2.062342 3.390637 4.309835 7.058947 15 H 2.160166 3.380406 2.162187 2.517659 6.530641 11 12 13 14 15 11 H 0.000000 12 O 3.182951 0.000000 13 H 2.773908 3.690985 0.000000 14 H 5.809874 6.027329 4.119251 0.000000 15 H 5.631301 5.100979 4.896442 2.496484 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8718960 1.1651826 0.9916740 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.5077298365 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.76D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.003522 -0.003079 -0.000171 Rot= 0.999996 0.002153 0.000031 0.001693 Ang= 0.31 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.981886754 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001874091 0.002618681 -0.002343960 2 6 -0.002435677 -0.005928302 0.002577285 3 6 0.000471299 0.007240928 0.001242294 4 6 0.000268191 -0.003989706 -0.001260009 5 6 0.000047724 0.000034456 -0.000044415 6 6 -0.000019492 0.000023213 0.000048365 7 7 -0.000082310 -0.000016627 -0.000075452 8 6 -0.000043294 -0.000146605 0.000079401 9 1 -0.000003132 -0.000014561 -0.000058614 10 1 -0.000081792 -0.000024325 -0.000056335 11 1 -0.000039469 -0.000001248 -0.000057994 12 8 -0.000017038 0.000220306 0.000012969 13 1 0.000041265 -0.000004867 -0.000016548 14 1 -0.000006545 -0.000006305 -0.000053511 15 1 0.000026179 -0.000005039 0.000006525 ------------------------------------------------------------------- Cartesian Forces: Max 0.007240928 RMS 0.001735141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004265565 RMS 0.000786501 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 14 out of 73 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= -1.56D-04 DEPred=-1.50D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 7.8767D-01 3.8594D-01 Trust test= 1.04D+00 RLast= 1.29D-01 DXMaxT set to 4.68D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00110 0.01414 0.01663 0.01793 0.02133 Eigenvalues --- 0.02266 0.02358 0.02547 0.03521 0.03659 Eigenvalues --- 0.03958 0.10934 0.12766 0.15529 0.15770 Eigenvalues --- 0.15999 0.16176 0.18574 0.22071 0.23343 Eigenvalues --- 0.23838 0.24361 0.27486 0.31557 0.34947 Eigenvalues --- 0.35006 0.35299 0.35413 0.38932 0.42194 Eigenvalues --- 0.44079 0.45716 0.45957 0.47517 0.48839 Eigenvalues --- 0.56094 0.57279 0.928551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.85542888D-06 EMin= 1.10302859D-03 Quartic linear search produced a step of 0.06524. Iteration 1 RMS(Cart)= 0.00299967 RMS(Int)= 0.00001763 Iteration 2 RMS(Cart)= 0.00000811 RMS(Int)= 0.00001622 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001622 Iteration 1 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58272 0.00016 -0.00001 0.00034 0.00033 2.58305 R2 1.91016 0.00009 0.00001 0.00024 0.00026 1.91042 R3 1.90620 -0.00001 0.00002 0.00008 0.00010 1.90629 R4 2.84773 0.00009 0.00012 0.00018 0.00031 2.84803 R5 2.30959 0.00016 -0.00006 0.00017 0.00010 2.30969 R6 2.64536 0.00000 -0.00007 0.00001 -0.00006 2.64529 R7 2.64324 0.00000 -0.00008 0.00015 0.00007 2.64331 R8 2.52918 -0.00014 0.00002 -0.00013 -0.00012 2.52906 R9 2.05912 0.00002 -0.00001 0.00003 0.00003 2.05915 R10 2.64116 0.00001 0.00004 -0.00006 -0.00002 2.64114 R11 2.62863 0.00005 0.00002 0.00011 0.00013 2.62876 R12 2.05203 0.00001 0.00000 0.00002 0.00002 2.05205 R13 2.52805 0.00001 0.00005 -0.00010 -0.00005 2.52800 R14 2.05760 -0.00003 0.00000 -0.00007 -0.00006 2.05754 R15 2.05260 -0.00002 0.00002 -0.00006 -0.00004 2.05256 A1 2.06789 0.00000 -0.00007 0.00048 0.00034 2.06823 A2 2.13058 0.00007 -0.00028 0.00089 0.00055 2.13112 A3 2.07589 -0.00006 -0.00012 0.00044 0.00025 2.07614 A4 2.00255 0.00018 -0.00006 0.00029 0.00021 2.00276 A5 2.14795 0.00013 0.00027 -0.00004 0.00021 2.14816 A6 2.13112 -0.00018 -0.00002 -0.00023 -0.00028 2.13084 A7 2.12414 0.00004 -0.00027 0.00015 -0.00012 2.12402 A8 2.09338 0.00000 0.00023 0.00032 0.00054 2.09392 A9 2.05680 0.00015 0.00025 -0.00002 0.00022 2.05702 A10 2.16417 -0.00004 -0.00012 0.00010 -0.00002 2.16415 A11 2.09505 0.00006 0.00003 0.00009 0.00013 2.09517 A12 2.02395 -0.00002 0.00009 -0.00019 -0.00011 2.02385 A13 2.06876 0.00000 0.00000 0.00006 0.00006 2.06882 A14 2.10053 -0.00002 0.00003 -0.00019 -0.00016 2.10036 A15 2.11381 0.00002 -0.00003 0.00014 0.00011 2.11392 A16 2.15774 0.00005 0.00004 0.00002 0.00005 2.15779 A17 2.10046 0.00002 -0.00003 0.00018 0.00015 2.10061 A18 2.02493 -0.00006 0.00000 -0.00019 -0.00019 2.02474 A19 2.04472 0.00000 0.00000 0.00001 0.00001 2.04473 A20 2.07273 -0.00012 -0.00011 -0.00008 -0.00019 2.07253 A21 2.09211 0.00001 0.00021 -0.00029 -0.00009 2.09203 A22 2.11834 0.00011 -0.00010 0.00038 0.00028 2.11862 D1 -3.07272 0.00118 0.00318 -0.00672 -0.00354 -3.07626 D2 0.12799 -0.00122 0.00052 -0.00689 -0.00638 0.12161 D3 -0.07514 0.00118 -0.00203 0.00799 0.00597 -0.06917 D4 3.12558 -0.00121 -0.00469 0.00782 0.00313 3.12870 D5 1.13447 -0.00427 0.00000 0.00000 0.00000 1.13447 D6 -2.15292 -0.00267 0.00161 0.00373 0.00533 -2.14759 D7 -2.06562 -0.00189 0.00265 0.00018 0.00283 -2.06279 D8 0.93018 -0.00029 0.00426 0.00391 0.00816 0.93834 D9 3.04637 0.00080 0.00064 0.00228 0.00291 3.04928 D10 -0.08892 0.00088 0.00060 0.00227 0.00287 -0.08606 D11 0.04764 -0.00075 -0.00094 -0.00141 -0.00234 0.04530 D12 -3.08765 -0.00067 -0.00098 -0.00141 -0.00239 -3.09004 D13 -3.06029 -0.00081 -0.00061 -0.00185 -0.00247 -3.06276 D14 0.07836 -0.00090 -0.00071 -0.00156 -0.00228 0.07608 D15 -0.05894 0.00071 0.00088 0.00175 0.00264 -0.05631 D16 3.07971 0.00063 0.00078 0.00204 0.00282 3.08253 D17 -0.00781 0.00030 0.00036 0.00023 0.00059 -0.00722 D18 3.12772 0.00023 0.00040 0.00024 0.00063 3.12835 D19 0.00680 -0.00019 -0.00027 -0.00019 -0.00046 0.00633 D20 3.13680 0.00004 -0.00003 0.00052 0.00049 3.13729 D21 -3.12048 -0.00028 -0.00032 -0.00108 -0.00141 -3.12188 D22 0.00953 -0.00005 -0.00008 -0.00037 -0.00045 0.00907 D23 0.03405 -0.00029 -0.00034 -0.00101 -0.00135 0.03270 D24 -3.10456 -0.00020 -0.00023 -0.00131 -0.00154 -3.10610 D25 -3.12198 -0.00019 -0.00028 -0.00012 -0.00040 -3.12238 D26 0.02260 -0.00011 -0.00018 -0.00041 -0.00059 0.02201 D27 -0.02027 0.00019 0.00027 0.00059 0.00086 -0.01941 D28 3.13246 -0.00004 0.00004 -0.00009 -0.00006 3.13240 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.008934 0.001800 NO RMS Displacement 0.002998 0.001200 NO Predicted change in Energy=-1.538013D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.101011 -0.459979 0.186900 2 6 0 0.073568 0.363717 1.263673 3 6 0 1.361897 0.153142 2.016841 4 6 0 2.606978 0.408499 1.430252 5 6 0 2.535687 -0.240687 4.073653 6 6 0 3.724245 0.005021 3.380596 7 7 0 3.771814 0.335603 2.085197 8 6 0 1.331891 -0.145209 3.383102 9 1 0 0.379388 -0.294512 3.883306 10 1 0 -0.918657 -0.329064 -0.393047 11 1 0 0.609486 -1.111375 -0.110569 12 8 0 -0.769579 1.168421 1.631666 13 1 0 2.667354 0.691723 0.379782 14 1 0 4.682949 -0.057538 3.892908 15 1 0 2.558166 -0.487763 5.130828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366892 0.000000 3 C 2.421714 1.507115 0.000000 4 C 3.103769 2.539275 1.399829 0.000000 5 C 4.701820 3.784616 2.400700 2.722884 0.000000 6 C 5.004848 4.235265 2.731750 2.283620 1.397631 7 N 4.385801 3.788497 2.417781 1.338323 2.411240 8 C 3.516816 2.516816 1.398779 2.397095 1.391079 9 H 3.731163 2.718320 2.156249 3.387308 2.165353 10 H 1.010951 2.051628 3.352761 4.037143 5.647275 11 H 1.008766 2.086060 2.586696 2.945186 4.687863 12 O 2.277283 1.222237 2.392142 3.466870 4.344383 13 H 3.004574 2.759814 2.162001 1.089655 3.812008 14 H 6.064876 5.323224 3.820130 3.254461 2.162625 15 H 5.613769 4.674733 3.396871 3.807877 1.085896 6 7 8 9 10 6 C 0.000000 7 N 1.337761 0.000000 8 C 2.397068 2.805167 0.000000 9 H 3.395660 3.890860 1.086166 0.000000 10 H 5.992373 5.346400 4.399781 4.469151 0.000000 11 H 4.810020 4.112840 3.696090 4.083043 1.739834 12 O 4.960515 4.639345 3.034688 2.920647 2.522726 13 H 3.254760 2.062787 3.391732 4.299084 3.807722 14 H 1.088802 2.062170 3.390749 4.310091 7.058408 15 H 2.160067 3.380346 2.162322 2.518080 6.528910 11 12 13 14 15 11 H 0.000000 12 O 3.183500 0.000000 13 H 2.779646 3.688762 0.000000 14 H 5.807882 6.028785 4.118988 0.000000 15 H 5.626587 5.104994 4.896483 2.496446 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8712806 1.1645730 0.9919440 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.4840172956 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.75D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.001423 0.002766 -0.001675 Rot= 1.000000 0.000067 0.000148 0.000207 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.981888377 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001795431 0.002636885 -0.002197674 2 6 -0.002331620 -0.005593184 0.002428717 3 6 0.000393132 0.006753870 0.001112510 4 6 0.000251067 -0.003856313 -0.001295331 5 6 0.000030955 0.000014268 -0.000033448 6 6 -0.000021020 -0.000005007 0.000050690 7 7 -0.000056984 0.000004660 -0.000059884 8 6 -0.000000582 -0.000017086 0.000002136 9 1 -0.000001807 0.000006171 -0.000010370 10 1 0.000038455 -0.000010930 0.000022781 11 1 -0.000078439 0.000038170 -0.000009893 12 8 -0.000035624 0.000027758 -0.000002256 13 1 0.000009926 -0.000000689 0.000002848 14 1 -0.000001232 -0.000002897 -0.000015018 15 1 0.000008341 0.000004324 0.000004192 ------------------------------------------------------------------- Cartesian Forces: Max 0.006753870 RMS 0.001641607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004151232 RMS 0.000763940 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 14 out of 73 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= -1.62D-06 DEPred=-1.54D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-02 DXNew= 7.8767D-01 4.8948D-02 Trust test= 1.05D+00 RLast= 1.63D-02 DXMaxT set to 4.68D-01 ITU= 1 1 0 Eigenvalues --- 0.00116 0.01248 0.01660 0.01789 0.02134 Eigenvalues --- 0.02265 0.02358 0.02547 0.03522 0.03662 Eigenvalues --- 0.04008 0.10875 0.12659 0.15366 0.15705 Eigenvalues --- 0.15969 0.16154 0.18675 0.22048 0.23351 Eigenvalues --- 0.23813 0.24360 0.27399 0.31720 0.34988 Eigenvalues --- 0.35070 0.35298 0.35411 0.40489 0.42142 Eigenvalues --- 0.44119 0.45715 0.45927 0.47333 0.49026 Eigenvalues --- 0.56200 0.56855 0.927001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.27960328D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06439 -0.06439 Iteration 1 RMS(Cart)= 0.00077360 RMS(Int)= 0.00000340 Iteration 2 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000242 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000242 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58305 -0.00011 0.00002 -0.00042 -0.00040 2.58265 R2 1.91042 -0.00005 0.00002 -0.00012 -0.00011 1.91032 R3 1.90629 -0.00008 0.00001 -0.00018 -0.00017 1.90612 R4 2.84803 -0.00001 0.00002 -0.00004 -0.00002 2.84802 R5 2.30969 0.00004 0.00001 0.00010 0.00011 2.30980 R6 2.64529 0.00001 0.00000 0.00006 0.00006 2.64535 R7 2.64331 -0.00005 0.00000 -0.00002 -0.00002 2.64329 R8 2.52906 -0.00007 -0.00001 -0.00014 -0.00015 2.52892 R9 2.05915 0.00000 0.00000 0.00002 0.00002 2.05917 R10 2.64114 0.00000 0.00000 -0.00009 -0.00009 2.64105 R11 2.62876 0.00001 0.00001 0.00001 0.00002 2.62878 R12 2.05205 0.00000 0.00000 0.00001 0.00001 2.05206 R13 2.52800 0.00005 0.00000 0.00005 0.00004 2.52804 R14 2.05754 -0.00001 0.00000 -0.00002 -0.00003 2.05751 R15 2.05256 0.00000 0.00000 -0.00001 -0.00001 2.05254 A1 2.06823 -0.00002 0.00002 -0.00049 -0.00048 2.06775 A2 2.13112 0.00005 0.00004 0.00016 0.00018 2.13130 A3 2.07614 -0.00003 0.00002 -0.00071 -0.00071 2.07543 A4 2.00276 0.00008 0.00001 0.00020 0.00022 2.00298 A5 2.14816 0.00008 0.00001 -0.00013 -0.00012 2.14805 A6 2.13084 -0.00004 -0.00002 -0.00011 -0.00012 2.13072 A7 2.12402 0.00006 -0.00001 0.00034 0.00033 2.12435 A8 2.09392 -0.00002 0.00004 -0.00018 -0.00014 2.09378 A9 2.05702 0.00014 0.00001 -0.00006 -0.00005 2.05697 A10 2.16415 -0.00006 0.00000 0.00005 0.00005 2.16421 A11 2.09517 0.00004 0.00001 0.00008 0.00008 2.09526 A12 2.02385 0.00002 -0.00001 -0.00013 -0.00014 2.02371 A13 2.06882 0.00000 0.00000 0.00003 0.00003 2.06885 A14 2.10036 0.00000 -0.00001 -0.00005 -0.00006 2.10031 A15 2.11392 0.00000 0.00001 0.00002 0.00003 2.11395 A16 2.15779 0.00003 0.00000 -0.00003 -0.00003 2.15776 A17 2.10061 -0.00001 0.00001 0.00007 0.00007 2.10068 A18 2.02474 -0.00002 -0.00001 -0.00003 -0.00005 2.02470 A19 2.04473 0.00000 0.00000 0.00001 0.00001 2.04474 A20 2.07253 -0.00008 -0.00001 0.00001 0.00000 2.07254 A21 2.09203 0.00002 -0.00001 -0.00011 -0.00012 2.09191 A22 2.11862 0.00005 0.00002 0.00010 0.00012 2.11874 D1 -3.07626 0.00114 -0.00023 0.00338 0.00315 -3.07311 D2 0.12161 -0.00114 -0.00041 0.00403 0.00362 0.12523 D3 -0.06917 0.00113 0.00038 -0.00576 -0.00538 -0.07455 D4 3.12870 -0.00114 0.00020 -0.00511 -0.00491 3.12379 D5 1.13447 -0.00415 0.00000 0.00000 0.00000 1.13446 D6 -2.14759 -0.00266 0.00034 0.00082 0.00117 -2.14642 D7 -2.06279 -0.00189 0.00018 -0.00065 -0.00046 -2.06325 D8 0.93834 -0.00040 0.00053 0.00018 0.00070 0.93905 D9 3.04928 0.00075 0.00019 0.00051 0.00070 3.04998 D10 -0.08606 0.00083 0.00018 0.00073 0.00092 -0.08514 D11 0.04530 -0.00070 -0.00015 -0.00029 -0.00044 0.04486 D12 -3.09004 -0.00062 -0.00015 -0.00007 -0.00022 -3.09026 D13 -3.06276 -0.00077 -0.00016 -0.00047 -0.00063 -3.06338 D14 0.07608 -0.00085 -0.00015 -0.00050 -0.00065 0.07544 D15 -0.05631 0.00066 0.00017 0.00036 0.00053 -0.05578 D16 3.08253 0.00058 0.00018 0.00033 0.00051 3.08304 D17 -0.00722 0.00029 0.00004 0.00007 0.00011 -0.00711 D18 3.12835 0.00021 0.00004 -0.00014 -0.00010 3.12825 D19 0.00633 -0.00017 -0.00003 0.00002 -0.00001 0.00632 D20 3.13729 0.00003 0.00003 0.00019 0.00022 3.13751 D21 -3.12188 -0.00025 -0.00009 -0.00015 -0.00024 -3.12212 D22 0.00907 -0.00005 -0.00003 0.00003 0.00000 0.00907 D23 0.03270 -0.00027 -0.00009 -0.00023 -0.00032 0.03238 D24 -3.10610 -0.00018 -0.00010 -0.00020 -0.00030 -3.10640 D25 -3.12238 -0.00019 -0.00003 -0.00007 -0.00010 -3.12248 D26 0.02201 -0.00010 -0.00004 -0.00004 -0.00008 0.02193 D27 -0.01941 0.00017 0.00006 0.00007 0.00012 -0.01928 D28 3.13240 -0.00003 0.00000 -0.00010 -0.00010 3.13229 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.003123 0.001800 NO RMS Displacement 0.000774 0.001200 YES Predicted change in Energy=-1.691607D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.101662 -0.461250 0.188033 2 6 0 0.073313 0.363241 1.263866 3 6 0 1.361806 0.153488 2.016965 4 6 0 2.606982 0.408250 1.430248 5 6 0 2.535690 -0.240410 4.073714 6 6 0 3.724227 0.004948 3.380592 7 7 0 3.771777 0.335212 2.085088 8 6 0 1.331858 -0.144919 3.383207 9 1 0 0.379320 -0.294217 3.883331 10 1 0 -0.918173 -0.328641 -0.393030 11 1 0 0.610307 -1.109722 -0.111986 12 8 0 -0.769980 1.167972 1.631658 13 1 0 2.667500 0.691314 0.379732 14 1 0 4.682973 -0.057820 3.892766 15 1 0 2.558239 -0.487445 5.130905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366682 0.000000 3 C 2.421701 1.507106 0.000000 4 C 3.104171 2.539525 1.399859 0.000000 5 C 4.701373 3.784566 2.400703 2.722822 0.000000 6 C 5.004717 4.235336 2.731771 2.283578 1.397583 7 N 4.385966 3.788645 2.417772 1.338244 2.411201 8 C 3.516274 2.516698 1.398771 2.397080 1.391090 9 H 3.730211 2.717993 2.156164 3.387264 2.165427 10 H 1.010896 2.051109 3.352436 4.036591 5.647013 11 H 1.008676 2.085894 2.587061 2.944391 4.688592 12 O 2.277074 1.222295 2.392102 3.467220 4.344495 13 H 3.005563 2.760278 2.162088 1.089665 3.811953 14 H 6.064696 5.323286 3.820135 3.254375 2.162616 15 H 5.613175 4.674667 3.396891 3.807822 1.085903 6 7 8 9 10 6 C 0.000000 7 N 1.337784 0.000000 8 C 2.397060 2.805147 0.000000 9 H 3.395681 3.890839 1.086160 0.000000 10 H 5.991942 5.345783 4.399586 4.468997 0.000000 11 H 4.810102 4.112160 3.697007 4.084234 1.739346 12 O 4.960775 4.639682 3.034688 2.920432 2.522136 13 H 3.254678 2.062638 3.391768 4.299098 3.807167 14 H 1.088787 2.062148 3.390754 4.310152 7.057919 15 H 2.159994 3.380302 2.162355 2.518226 6.528745 11 12 13 14 15 11 H 0.000000 12 O 3.183297 0.000000 13 H 2.778050 3.689280 0.000000 14 H 5.807852 6.029086 4.118828 0.000000 15 H 5.627573 5.105113 4.896433 2.496410 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8715883 1.1645393 0.9919351 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.4885863827 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.75D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.000637 -0.001293 0.000595 Rot= 1.000000 0.000116 -0.000047 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.981888480 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001730611 0.002566735 -0.002345727 2 6 -0.002311013 -0.005382176 0.002588240 3 6 0.000414652 0.006652726 0.001108587 4 6 0.000182446 -0.003811696 -0.001328304 5 6 0.000014294 -0.000000217 -0.000004808 6 6 -0.000003281 -0.000006890 0.000018615 7 7 -0.000014546 0.000002024 -0.000018084 8 6 0.000001059 0.000011443 -0.000005333 9 1 0.000001941 0.000007714 0.000003716 10 1 -0.000031032 -0.000001843 -0.000006898 11 1 0.000016634 -0.000023601 0.000003499 12 8 -0.000002136 -0.000014701 -0.000007276 13 1 -0.000003808 -0.000006789 -0.000002331 14 1 0.000002365 0.000000875 -0.000004297 15 1 0.000001814 0.000006396 0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.006652726 RMS 0.001619899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004133593 RMS 0.000760398 Search for a local minimum. Step number 4 out of a maximum of 75 on scan point 14 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.04D-07 DEPred=-1.69D-07 R= 6.13D-01 Trust test= 6.13D-01 RLast= 9.09D-03 DXMaxT set to 4.68D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00147 0.01229 0.01654 0.01785 0.02140 Eigenvalues --- 0.02269 0.02356 0.02537 0.03511 0.03640 Eigenvalues --- 0.03882 0.10973 0.12410 0.15083 0.15762 Eigenvalues --- 0.15959 0.16143 0.18622 0.22040 0.23361 Eigenvalues --- 0.24238 0.24860 0.26953 0.31967 0.34979 Eigenvalues --- 0.35135 0.35296 0.35410 0.41631 0.43972 Eigenvalues --- 0.44445 0.45644 0.45751 0.47043 0.49635 Eigenvalues --- 0.55983 0.56481 0.926731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.21011728D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67913 0.35046 -0.02958 Iteration 1 RMS(Cart)= 0.00045294 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000044 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58265 0.00010 0.00014 0.00004 0.00018 2.58283 R2 1.91032 0.00003 0.00004 0.00000 0.00004 1.91036 R3 1.90612 0.00003 0.00006 -0.00001 0.00004 1.90616 R4 2.84802 0.00000 0.00001 -0.00005 -0.00004 2.84798 R5 2.30980 -0.00001 -0.00003 0.00002 -0.00001 2.30979 R6 2.64535 -0.00002 -0.00002 0.00005 0.00003 2.64538 R7 2.64329 -0.00004 0.00001 0.00000 0.00001 2.64330 R8 2.52892 -0.00001 0.00004 -0.00006 -0.00001 2.52890 R9 2.05917 0.00000 -0.00001 0.00000 -0.00001 2.05916 R10 2.64105 0.00003 0.00003 -0.00004 -0.00002 2.64103 R11 2.62878 0.00000 0.00000 0.00000 0.00000 2.62878 R12 2.05206 0.00000 0.00000 0.00001 0.00000 2.05206 R13 2.52804 0.00005 -0.00002 0.00003 0.00001 2.52806 R14 2.05751 0.00000 0.00001 -0.00001 0.00000 2.05751 R15 2.05254 0.00000 0.00000 0.00000 0.00000 2.05254 A1 2.06775 0.00000 0.00016 -0.00001 0.00016 2.06790 A2 2.13130 -0.00001 -0.00004 0.00015 0.00011 2.13142 A3 2.07543 0.00001 0.00023 0.00001 0.00024 2.07567 A4 2.00298 0.00005 -0.00006 0.00008 0.00001 2.00299 A5 2.14805 0.00010 0.00004 -0.00011 -0.00007 2.14798 A6 2.13072 -0.00004 0.00003 0.00003 0.00006 2.13077 A7 2.12435 0.00001 -0.00011 0.00014 0.00003 2.12438 A8 2.09378 0.00000 0.00006 -0.00010 -0.00004 2.09373 A9 2.05697 0.00016 0.00002 -0.00003 -0.00001 2.05696 A10 2.16421 -0.00008 -0.00002 0.00000 -0.00001 2.16419 A11 2.09526 0.00004 -0.00002 0.00000 -0.00003 2.09523 A12 2.02371 0.00004 0.00004 0.00000 0.00004 2.02375 A13 2.06885 0.00000 -0.00001 0.00001 0.00000 2.06885 A14 2.10031 0.00001 0.00001 -0.00001 0.00001 2.10031 A15 2.11395 0.00000 -0.00001 0.00000 0.00000 2.11395 A16 2.15776 0.00003 0.00001 -0.00002 -0.00001 2.15775 A17 2.10068 -0.00001 -0.00002 0.00003 0.00001 2.10069 A18 2.02470 -0.00002 0.00001 -0.00001 0.00000 2.02470 A19 2.04474 0.00000 0.00000 0.00002 0.00002 2.04476 A20 2.07254 -0.00007 -0.00001 0.00002 0.00001 2.07255 A21 2.09191 0.00004 0.00004 -0.00005 -0.00001 2.09190 A22 2.11874 0.00004 -0.00003 0.00003 0.00000 2.11874 D1 -3.07311 0.00113 -0.00112 -0.00062 -0.00174 -3.07485 D2 0.12523 -0.00114 -0.00135 -0.00052 -0.00187 0.12336 D3 -0.07455 0.00114 0.00190 0.00062 0.00252 -0.07203 D4 3.12379 -0.00113 0.00167 0.00072 0.00239 3.12618 D5 1.13446 -0.00413 0.00000 0.00000 0.00000 1.13446 D6 -2.14642 -0.00266 -0.00022 0.00002 -0.00019 -2.14661 D7 -2.06325 -0.00189 0.00023 -0.00011 0.00013 -2.06313 D8 0.93905 -0.00042 0.00002 -0.00008 -0.00006 0.93898 D9 3.04998 0.00074 -0.00014 0.00002 -0.00012 3.04986 D10 -0.08514 0.00082 -0.00021 0.00004 -0.00017 -0.08531 D11 0.04486 -0.00069 0.00007 0.00000 0.00007 0.04493 D12 -3.09026 -0.00062 0.00000 0.00002 0.00002 -3.09024 D13 -3.06338 -0.00075 0.00013 -0.00007 0.00006 -3.06333 D14 0.07544 -0.00084 0.00014 -0.00008 0.00006 0.07550 D15 -0.05578 0.00065 -0.00009 -0.00003 -0.00012 -0.05590 D16 3.08304 0.00056 -0.00008 -0.00004 -0.00012 3.08292 D17 -0.00711 0.00028 -0.00002 0.00002 0.00001 -0.00711 D18 3.12825 0.00021 0.00005 0.00000 0.00005 3.12830 D19 0.00632 -0.00017 -0.00001 -0.00002 -0.00003 0.00629 D20 3.13751 0.00002 -0.00006 -0.00001 -0.00006 3.13745 D21 -3.12212 -0.00024 0.00003 0.00002 0.00006 -3.12206 D22 0.00907 -0.00005 -0.00001 0.00003 0.00002 0.00909 D23 0.03238 -0.00026 0.00006 0.00004 0.00010 0.03248 D24 -3.10640 -0.00017 0.00005 0.00005 0.00010 -3.10630 D25 -3.12248 -0.00019 0.00002 0.00000 0.00002 -3.12246 D26 0.02193 -0.00010 0.00001 0.00001 0.00002 0.02195 D27 -0.01928 0.00016 -0.00001 -0.00001 -0.00003 -0.01931 D28 3.13229 -0.00002 0.00003 -0.00003 0.00001 3.13230 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001792 0.001800 YES RMS Displacement 0.000453 0.001200 YES Predicted change in Energy=-4.157318D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3667 -DE/DX = 0.0001 ! ! R2 R(1,10) 1.0109 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0087 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5071 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2223 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3999 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3988 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3382 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0897 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3976 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3911 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3378 -DE/DX = 0.0001 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0862 -DE/DX = 0.0 ! ! A1 A(2,1,10) 118.4731 -DE/DX = 0.0 ! ! A2 A(2,1,11) 122.1147 -DE/DX = 0.0 ! ! A3 A(10,1,11) 118.9133 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.7621 -DE/DX = 0.0001 ! ! A5 A(1,2,12) 123.074 -DE/DX = 0.0001 ! ! A6 A(3,2,12) 122.0811 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.716 -DE/DX = 0.0 ! ! A8 A(2,3,8) 119.9645 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.8559 -DE/DX = 0.0002 ! ! A10 A(3,4,7) 123.9998 -DE/DX = -0.0001 ! ! A11 A(3,4,13) 120.0493 -DE/DX = 0.0 ! ! A12 A(7,4,13) 115.9499 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.5365 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.3386 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.1205 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.6307 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.3602 -DE/DX = 0.0 ! ! A18 A(7,6,14) 116.0066 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.155 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.7475 -DE/DX = -0.0001 ! ! A21 A(3,8,9) 119.8575 -DE/DX = 0.0 ! ! A22 A(5,8,9) 121.3948 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -176.0765 -DE/DX = 0.0011 ! ! D2 D(10,1,2,12) 7.1751 -DE/DX = -0.0011 ! ! D3 D(11,1,2,3) -4.2714 -DE/DX = 0.0011 ! ! D4 D(11,1,2,12) 178.9802 -DE/DX = -0.0011 ! ! D5 D(1,2,3,4) 65.0 -DE/DX = -0.0041 ! ! D6 D(1,2,3,8) -122.9809 -DE/DX = -0.0027 ! ! D7 D(12,2,3,4) -118.2158 -DE/DX = -0.0019 ! ! D8 D(12,2,3,8) 53.8033 -DE/DX = -0.0004 ! ! D9 D(2,3,4,7) 174.7512 -DE/DX = 0.0007 ! ! D10 D(2,3,4,13) -4.8781 -DE/DX = 0.0008 ! ! D11 D(8,3,4,7) 2.5705 -DE/DX = -0.0007 ! ! D12 D(8,3,4,13) -177.0588 -DE/DX = -0.0006 ! ! D13 D(2,3,8,5) -175.519 -DE/DX = -0.0008 ! ! D14 D(2,3,8,9) 4.3223 -DE/DX = -0.0008 ! ! D15 D(4,3,8,5) -3.196 -DE/DX = 0.0007 ! ! D16 D(4,3,8,9) 176.6453 -DE/DX = 0.0006 ! ! D17 D(3,4,7,6) -0.4076 -DE/DX = 0.0003 ! ! D18 D(13,4,7,6) 179.2356 -DE/DX = 0.0002 ! ! D19 D(8,5,6,7) 0.3622 -DE/DX = -0.0002 ! ! D20 D(8,5,6,14) 179.7662 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) -178.8842 -DE/DX = -0.0002 ! ! D22 D(15,5,6,14) 0.5198 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) 1.8551 -DE/DX = -0.0003 ! ! D24 D(6,5,8,9) -177.9837 -DE/DX = -0.0002 ! ! D25 D(15,5,8,3) -178.9047 -DE/DX = -0.0002 ! ! D26 D(15,5,8,9) 1.2566 -DE/DX = -0.0001 ! ! D27 D(5,6,7,4) -1.1049 -DE/DX = 0.0002 ! ! D28 D(14,6,7,4) 179.4672 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01413361 RMS(Int)= 0.00799157 Iteration 2 RMS(Cart)= 0.00017728 RMS(Int)= 0.00799083 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00799083 Iteration 1 RMS(Cart)= 0.00772447 RMS(Int)= 0.00435303 Iteration 2 RMS(Cart)= 0.00421505 RMS(Int)= 0.00486252 Iteration 3 RMS(Cart)= 0.00229736 RMS(Int)= 0.00549136 Iteration 4 RMS(Cart)= 0.00125133 RMS(Int)= 0.00590526 Iteration 5 RMS(Cart)= 0.00068132 RMS(Int)= 0.00614714 Iteration 6 RMS(Cart)= 0.00037089 RMS(Int)= 0.00628308 Iteration 7 RMS(Cart)= 0.00020188 RMS(Int)= 0.00635824 Iteration 8 RMS(Cart)= 0.00010988 RMS(Int)= 0.00639948 Iteration 9 RMS(Cart)= 0.00005980 RMS(Int)= 0.00642202 Iteration 10 RMS(Cart)= 0.00003255 RMS(Int)= 0.00643432 Iteration 11 RMS(Cart)= 0.00001771 RMS(Int)= 0.00644102 Iteration 12 RMS(Cart)= 0.00000964 RMS(Int)= 0.00644467 Iteration 13 RMS(Cart)= 0.00000525 RMS(Int)= 0.00644666 Iteration 14 RMS(Cart)= 0.00000286 RMS(Int)= 0.00644774 Iteration 15 RMS(Cart)= 0.00000155 RMS(Int)= 0.00644833 Iteration 16 RMS(Cart)= 0.00000085 RMS(Int)= 0.00644865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.122388 -0.477766 0.204587 2 6 0 0.090210 0.383123 1.244827 3 6 0 1.373306 0.152314 2.000964 4 6 0 2.622719 0.430549 1.433108 5 6 0 2.532311 -0.251734 4.066157 6 6 0 3.725531 0.007807 3.387312 7 7 0 3.782049 0.356591 2.097480 8 6 0 1.334458 -0.154962 3.365507 9 1 0 0.378431 -0.311865 3.856577 10 1 0 -0.947625 -0.350769 -0.365348 11 1 0 0.569165 -1.153910 -0.082053 12 8 0 -0.741417 1.201583 1.608885 13 1 0 2.691206 0.733065 0.388505 14 1 0 4.679935 -0.054911 3.907548 15 1 0 2.546285 -0.509114 5.121033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366905 0.000000 3 C 2.420965 1.507101 0.000000 4 C 3.141642 2.539941 1.400324 0.000000 5 C 4.691507 3.785077 2.402409 2.721512 0.000000 6 C 5.017171 4.236351 2.734192 2.283379 1.397128 7 N 4.418577 3.789116 2.419315 1.338247 2.409895 8 C 3.495428 2.516937 1.399251 2.395121 1.391089 9 H 3.689901 2.717962 2.156047 3.385440 2.164888 10 H 1.010925 2.051430 3.352499 4.073360 5.635424 11 H 1.008751 2.086260 2.586856 3.003882 4.677126 12 O 2.274964 1.222300 2.393062 3.455835 4.343686 13 H 3.068591 2.760603 2.161980 1.089680 3.810538 14 H 6.078900 5.324240 3.822538 3.254329 2.162448 15 H 5.594125 4.674758 3.398263 3.806521 1.085911 6 7 8 9 10 6 C 0.000000 7 N 1.337353 0.000000 8 C 2.396706 2.803619 0.000000 9 H 3.394920 3.889200 1.086166 0.000000 10 H 6.004117 5.379191 4.377844 4.425448 0.000000 11 H 4.832052 4.165885 3.670046 4.032149 1.739524 12 O 4.953941 4.627578 3.038945 2.932013 2.519904 13 H 3.254023 2.062102 3.389970 4.297479 3.870928 14 H 1.088790 2.062008 3.390580 4.309473 7.072100 15 H 2.159542 3.379117 2.162364 2.517409 6.506370 11 12 13 14 15 11 H 0.000000 12 O 3.182019 0.000000 13 H 2.878395 3.673110 0.000000 14 H 5.832936 6.021103 4.118204 0.000000 15 H 5.603290 5.105942 4.894980 2.496259 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8780733 1.1572793 0.9955282 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.3902168795 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.78D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.017905 0.015100 -0.012692 Rot= 0.999998 0.000548 0.001016 0.001424 Ang= 0.21 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.980946600 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.002695775 0.003230392 -0.003318616 2 6 -0.006092097 -0.010246686 0.005599715 3 6 0.002450313 0.010194153 0.001655242 4 6 -0.000003697 -0.004325576 -0.002028384 5 6 -0.000180482 -0.000183530 0.000072722 6 6 0.000118783 0.000069746 0.000141509 7 7 -0.000015635 0.000075480 -0.000338245 8 6 -0.000637401 -0.000824299 -0.000385133 9 1 0.000005243 -0.000078943 0.000119491 10 1 -0.000048190 -0.000013125 -0.000044101 11 1 0.000207456 0.000279758 -0.000233882 12 8 0.001545598 0.001962142 -0.001185472 13 1 0.000013541 -0.000159811 -0.000060046 14 1 0.000013787 -0.000033753 -0.000001643 15 1 -0.000072992 0.000054052 0.000006844 ------------------------------------------------------------------- Cartesian Forces: Max 0.010246686 RMS 0.002776967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005684369 RMS 0.001120024 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 15 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00147 0.01233 0.01654 0.01785 0.02140 Eigenvalues --- 0.02269 0.02357 0.02537 0.03514 0.03644 Eigenvalues --- 0.03886 0.10973 0.12410 0.15080 0.15762 Eigenvalues --- 0.15959 0.16143 0.18578 0.22038 0.23322 Eigenvalues --- 0.24236 0.24808 0.26945 0.31933 0.34979 Eigenvalues --- 0.35133 0.35296 0.35410 0.41628 0.43963 Eigenvalues --- 0.44441 0.45643 0.45749 0.47042 0.49643 Eigenvalues --- 0.55979 0.56478 0.926731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.37579329D-04 EMin= 1.46749850D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01966911 RMS(Int)= 0.00037850 Iteration 2 RMS(Cart)= 0.00046533 RMS(Int)= 0.00009056 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00009056 Iteration 1 RMS(Cart)= 0.00000435 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000307 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58308 0.00009 0.00000 0.00110 0.00110 2.58418 R2 1.91037 0.00006 0.00000 0.00058 0.00058 1.91095 R3 1.90626 0.00002 0.00000 0.00013 0.00013 1.90640 R4 2.84801 0.00030 0.00000 0.00161 0.00161 2.84962 R5 2.30981 -0.00009 0.00000 -0.00052 -0.00052 2.30929 R6 2.64623 -0.00022 0.00000 -0.00028 -0.00027 2.64596 R7 2.64420 -0.00026 0.00000 -0.00109 -0.00108 2.64312 R8 2.52892 -0.00008 0.00000 -0.00099 -0.00099 2.52793 R9 2.05920 0.00001 0.00000 -0.00018 -0.00018 2.05902 R10 2.64019 0.00040 0.00000 -0.00019 -0.00021 2.63998 R11 2.62878 -0.00010 0.00000 0.00053 0.00053 2.62930 R12 2.05208 -0.00001 0.00000 0.00010 0.00010 2.05217 R13 2.52723 0.00046 0.00000 0.00137 0.00136 2.52859 R14 2.05752 0.00001 0.00000 -0.00014 -0.00014 2.05737 R15 2.05256 0.00006 0.00000 0.00019 0.00019 2.05275 A1 2.06791 0.00005 0.00000 -0.00035 -0.00038 2.06753 A2 2.13148 -0.00009 0.00000 -0.00045 -0.00048 2.13101 A3 2.07560 0.00000 0.00000 -0.00077 -0.00079 2.07481 A4 2.00179 0.00017 0.00000 0.00150 0.00113 2.00292 A5 2.14429 0.00098 0.00000 0.00299 0.00262 2.14691 A6 2.13219 -0.00070 0.00000 0.00019 -0.00018 2.13201 A7 2.12437 -0.00010 0.00000 -0.00077 -0.00097 2.12340 A8 2.09355 -0.00049 0.00000 0.00222 0.00203 2.09557 A9 2.05315 0.00089 0.00000 0.00369 0.00354 2.05669 A10 2.16596 -0.00038 0.00000 -0.00199 -0.00197 2.16399 A11 2.09437 0.00019 0.00000 0.00061 0.00060 2.09497 A12 2.02284 0.00019 0.00000 0.00138 0.00137 2.02421 A13 2.06891 -0.00005 0.00000 0.00018 0.00017 2.06907 A14 2.10022 0.00010 0.00000 0.00002 0.00003 2.10025 A15 2.11396 -0.00005 0.00000 -0.00018 -0.00018 2.11378 A16 2.15695 0.00014 0.00000 0.00026 0.00022 2.15718 A17 2.10108 -0.00007 0.00000 0.00021 0.00022 2.10130 A18 2.02507 -0.00006 0.00000 -0.00040 -0.00039 2.02468 A19 2.04498 -0.00013 0.00000 0.00061 0.00060 2.04557 A20 2.07436 -0.00041 0.00000 -0.00158 -0.00157 2.07279 A21 2.09100 0.00033 0.00000 0.00227 0.00226 2.09326 A22 2.11783 0.00009 0.00000 -0.00069 -0.00070 2.11713 D1 -3.09872 0.00232 0.00000 0.02261 0.02264 -3.07607 D2 0.14723 -0.00232 0.00000 -0.02692 -0.02695 0.12027 D3 -0.09591 0.00198 0.00000 0.00933 0.00936 -0.08654 D4 -3.13315 -0.00266 0.00000 -0.04020 -0.04023 3.10980 D5 1.22173 -0.00568 0.00000 0.00000 0.00001 1.22173 D6 -2.09048 -0.00350 0.00000 0.03629 0.03628 -2.05421 D7 -2.02341 -0.00097 0.00000 0.04933 0.04932 -1.97409 D8 0.94756 0.00122 0.00000 0.08562 0.08559 1.03315 D9 3.03429 0.00102 0.00000 0.01596 0.01595 3.05024 D10 -0.10252 0.00104 0.00000 0.01598 0.01597 -0.08655 D11 0.05953 -0.00100 0.00000 -0.01939 -0.01941 0.04012 D12 -3.07728 -0.00097 0.00000 -0.01938 -0.01939 -3.09667 D13 -3.04748 -0.00108 0.00000 -0.01588 -0.01593 -3.06341 D14 0.09321 -0.00118 0.00000 -0.01751 -0.01755 0.07566 D15 -0.06966 0.00093 0.00000 0.01852 0.01855 -0.05111 D16 3.07104 0.00083 0.00000 0.01689 0.01693 3.08796 D17 -0.01310 0.00041 0.00000 0.00736 0.00734 -0.00576 D18 3.12389 0.00038 0.00000 0.00734 0.00732 3.13121 D19 0.00984 -0.00029 0.00000 -0.00543 -0.00542 0.00442 D20 3.13690 0.00005 0.00000 0.00022 0.00022 3.13713 D21 -3.11697 -0.00036 0.00000 -0.00702 -0.00701 -3.12397 D22 0.01010 -0.00003 0.00000 -0.00137 -0.00137 0.00874 D23 0.03802 -0.00037 0.00000 -0.00728 -0.00727 0.03076 D24 -3.10265 -0.00026 0.00000 -0.00562 -0.00562 -3.10828 D25 -3.11848 -0.00030 0.00000 -0.00567 -0.00566 -3.12414 D26 0.02403 -0.00019 0.00000 -0.00402 -0.00402 0.02001 D27 -0.02275 0.00028 0.00000 0.00553 0.00552 -0.01722 D28 3.13279 -0.00004 0.00000 0.00010 0.00010 3.13289 Item Value Threshold Converged? Maximum Force 0.001770 0.000450 NO RMS Force 0.000408 0.000300 NO Maximum Displacement 0.075597 0.001800 NO RMS Displacement 0.019769 0.001200 NO Predicted change in Energy=-1.719555D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.124605 -0.490484 0.218518 2 6 0 0.086322 0.385917 1.246846 3 6 0 1.370485 0.170022 2.007268 4 6 0 2.618575 0.444050 1.434824 5 6 0 2.532998 -0.260590 4.063514 6 6 0 3.724232 0.009424 3.385489 7 7 0 3.778313 0.366118 2.096972 8 6 0 1.333342 -0.160094 3.365926 9 1 0 0.379225 -0.330118 3.856569 10 1 0 -0.940143 -0.361199 -0.365238 11 1 0 0.565651 -1.174159 -0.053250 12 8 0 -0.724405 1.241587 1.569171 13 1 0 2.684878 0.745861 0.389975 14 1 0 4.679743 -0.056036 3.903187 15 1 0 2.549566 -0.530298 5.115320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.367489 0.000000 3 C 2.423053 1.507955 0.000000 4 C 3.142895 2.539887 1.400183 0.000000 5 C 4.679711 3.786531 2.401044 2.722839 0.000000 6 C 5.009307 4.236736 2.732290 2.283960 1.397019 7 N 4.415328 3.788655 2.417465 1.337724 2.410572 8 C 3.484386 2.518668 1.398681 2.397076 1.391368 9 H 3.676272 2.721975 2.157000 3.388049 2.164809 10 H 1.011231 2.051981 3.354099 4.068553 5.629092 11 H 1.008823 2.086586 2.588496 3.007900 4.653258 12 O 2.276860 1.222024 2.393480 3.439423 4.369091 13 H 3.074271 2.759761 2.162142 1.089585 3.811942 14 H 6.070197 5.324565 3.820576 3.254430 2.162419 15 H 5.579556 4.676763 3.397156 3.807909 1.085962 6 7 8 9 10 6 C 0.000000 7 N 1.338070 0.000000 8 C 2.396972 2.804465 0.000000 9 H 3.395037 3.890337 1.086267 0.000000 10 H 5.996808 5.371712 4.373872 4.423273 0.000000 11 H 4.816890 4.161383 3.648074 4.004228 1.739441 12 O 4.960605 4.617303 3.070401 2.986710 2.521389 13 H 3.255104 2.062437 3.391709 4.300121 3.864803 14 H 1.088714 2.062329 3.390852 4.309495 7.063688 15 H 2.159503 3.379911 2.162552 2.516924 6.499475 11 12 13 14 15 11 H 0.000000 12 O 3.183131 0.000000 13 H 2.893794 3.641354 0.000000 14 H 5.816300 6.027957 4.118882 0.000000 15 H 5.573562 5.141365 4.896507 2.496366 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8727156 1.1529658 0.9990464 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.3047870151 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.75D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.005024 0.008342 -0.008011 Rot= 0.999996 0.001784 0.000710 0.001981 Ang= 0.32 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.981112418 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001859151 0.002488835 -0.001848769 2 6 -0.002707193 -0.004953262 0.001623736 3 6 0.000571986 0.005968568 0.001337891 4 6 -0.000338959 -0.003513870 -0.001511541 5 6 -0.000054601 0.000023800 0.000237588 6 6 0.000061197 0.000028151 -0.000296345 7 7 0.000295296 -0.000094242 0.000227419 8 6 -0.000045926 0.000030675 -0.000167842 9 1 0.000028526 -0.000029774 0.000074562 10 1 0.000152358 0.000038328 0.000113409 11 1 0.000015258 0.000054708 0.000085473 12 8 0.000182120 -0.000075467 0.000124133 13 1 -0.000011571 0.000020724 -0.000005362 14 1 0.000020411 0.000009727 0.000031579 15 1 -0.000028054 0.000003101 -0.000025929 ------------------------------------------------------------------- Cartesian Forces: Max 0.005968568 RMS 0.001494444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003886557 RMS 0.000728400 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 15 out of 73 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= -1.66D-04 DEPred=-1.72D-04 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 7.8767D-01 3.8972D-01 Trust test= 9.64D-01 RLast= 1.30D-01 DXMaxT set to 4.68D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00147 0.01248 0.01654 0.01801 0.02138 Eigenvalues --- 0.02268 0.02356 0.02553 0.03511 0.03650 Eigenvalues --- 0.03837 0.10972 0.12401 0.15125 0.15761 Eigenvalues --- 0.15959 0.16145 0.18727 0.22044 0.23398 Eigenvalues --- 0.24238 0.24711 0.26910 0.31968 0.34979 Eigenvalues --- 0.35136 0.35297 0.35409 0.41580 0.44004 Eigenvalues --- 0.44642 0.45641 0.45759 0.47132 0.49685 Eigenvalues --- 0.56006 0.56473 0.926801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.91105859D-06 EMin= 1.46522126D-03 Quartic linear search produced a step of -0.01112. Iteration 1 RMS(Cart)= 0.00277154 RMS(Int)= 0.00001172 Iteration 2 RMS(Cart)= 0.00000949 RMS(Int)= 0.00000688 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000688 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58418 -0.00072 -0.00001 -0.00143 -0.00144 2.58274 R2 1.91095 -0.00018 -0.00001 -0.00031 -0.00031 1.91063 R3 1.90640 -0.00005 0.00000 -0.00010 -0.00010 1.90630 R4 2.84962 0.00002 -0.00002 0.00053 0.00052 2.85014 R5 2.30929 -0.00014 0.00001 -0.00027 -0.00027 2.30902 R6 2.64596 -0.00024 0.00000 -0.00046 -0.00045 2.64551 R7 2.64312 -0.00007 0.00001 -0.00030 -0.00029 2.64284 R8 2.52793 0.00029 0.00001 0.00063 0.00065 2.52858 R9 2.05902 0.00001 0.00000 -0.00002 -0.00002 2.05900 R10 2.63998 0.00021 0.00000 0.00043 0.00043 2.64041 R11 2.62930 0.00005 -0.00001 0.00016 0.00016 2.62946 R12 2.05217 -0.00003 0.00000 -0.00009 -0.00009 2.05208 R13 2.52859 -0.00008 -0.00002 -0.00020 -0.00022 2.52837 R14 2.05737 0.00003 0.00000 0.00012 0.00012 2.05749 R15 2.05275 0.00001 0.00000 0.00007 0.00007 2.05281 A1 2.06753 -0.00001 0.00000 -0.00035 -0.00037 2.06716 A2 2.13101 -0.00008 0.00001 -0.00162 -0.00165 2.12936 A3 2.07481 0.00009 0.00001 0.00002 0.00000 2.07480 A4 2.00292 -0.00030 -0.00001 -0.00115 -0.00115 2.00177 A5 2.14691 0.00048 -0.00003 0.00148 0.00146 2.14837 A6 2.13201 -0.00008 0.00000 -0.00035 -0.00035 2.13166 A7 2.12340 -0.00038 0.00001 -0.00196 -0.00195 2.12145 A8 2.09557 0.00027 -0.00002 0.00155 0.00153 2.09710 A9 2.05669 0.00026 -0.00004 0.00040 0.00036 2.05705 A10 2.16399 -0.00009 0.00002 -0.00007 -0.00005 2.16394 A11 2.09497 0.00003 -0.00001 0.00010 0.00009 2.09507 A12 2.02421 0.00005 -0.00002 -0.00003 -0.00004 2.02417 A13 2.06907 -0.00005 0.00000 -0.00015 -0.00016 2.06892 A14 2.10025 0.00006 0.00000 0.00035 0.00035 2.10060 A15 2.11378 -0.00001 0.00000 -0.00019 -0.00018 2.11360 A16 2.15718 0.00007 0.00000 0.00022 0.00022 2.15740 A17 2.10130 -0.00005 0.00000 -0.00032 -0.00032 2.10098 A18 2.02468 -0.00002 0.00000 0.00009 0.00010 2.02478 A19 2.04557 -0.00007 -0.00001 -0.00028 -0.00028 2.04529 A20 2.07279 -0.00010 0.00002 -0.00013 -0.00011 2.07267 A21 2.09326 0.00013 -0.00003 0.00091 0.00089 2.09415 A22 2.11713 -0.00003 0.00001 -0.00078 -0.00077 2.11636 D1 -3.07607 0.00109 -0.00025 0.00715 0.00689 -3.06918 D2 0.12027 -0.00101 0.00030 0.00749 0.00779 0.12806 D3 -0.08654 0.00105 -0.00010 -0.00778 -0.00789 -0.09443 D4 3.10980 -0.00105 0.00045 -0.00744 -0.00699 3.10281 D5 1.22173 -0.00389 0.00000 0.00000 0.00000 1.22173 D6 -2.05421 -0.00250 -0.00040 -0.00009 -0.00050 -2.05470 D7 -1.97409 -0.00179 -0.00055 -0.00028 -0.00082 -1.97492 D8 1.03315 -0.00040 -0.00095 -0.00037 -0.00132 1.03183 D9 3.05024 0.00073 -0.00018 0.00117 0.00099 3.05123 D10 -0.08655 0.00079 -0.00018 0.00096 0.00078 -0.08576 D11 0.04012 -0.00063 0.00022 0.00116 0.00138 0.04150 D12 -3.09667 -0.00057 0.00022 0.00096 0.00118 -3.09549 D13 -3.06341 -0.00067 0.00018 0.00034 0.00052 -3.06289 D14 0.07566 -0.00076 0.00020 0.00038 0.00057 0.07623 D15 -0.05111 0.00062 -0.00021 0.00006 -0.00014 -0.05125 D16 3.08796 0.00053 -0.00019 0.00011 -0.00008 3.08788 D17 -0.00576 0.00024 -0.00008 -0.00117 -0.00125 -0.00701 D18 3.13121 0.00019 -0.00008 -0.00097 -0.00105 3.13016 D19 0.00442 -0.00013 0.00006 0.00119 0.00125 0.00567 D20 3.13713 0.00003 0.00000 0.00062 0.00062 3.13775 D21 -3.12397 -0.00022 0.00008 0.00028 0.00036 -3.12362 D22 0.00874 -0.00006 0.00002 -0.00029 -0.00027 0.00846 D23 0.03076 -0.00027 0.00008 -0.00116 -0.00108 0.02968 D24 -3.10828 -0.00018 0.00006 -0.00120 -0.00114 -3.10942 D25 -3.12414 -0.00018 0.00006 -0.00023 -0.00017 -3.12431 D26 0.02001 -0.00009 0.00004 -0.00028 -0.00023 0.01978 D27 -0.01722 0.00015 -0.00006 -0.00003 -0.00010 -0.01732 D28 3.13289 0.00000 0.00000 0.00051 0.00051 3.13341 Item Value Threshold Converged? Maximum Force 0.000725 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.008851 0.001800 NO RMS Displacement 0.002773 0.001200 NO Predicted change in Energy=-2.485492D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.124036 -0.491621 0.219868 2 6 0 0.085215 0.385363 1.247028 3 6 0 1.368963 0.169032 2.008567 4 6 0 2.616160 0.442804 1.434640 5 6 0 2.533183 -0.259703 4.064076 6 6 0 3.723991 0.008591 3.384157 7 7 0 3.777023 0.364254 2.095432 8 6 0 1.332850 -0.159873 3.367391 9 1 0 0.379536 -0.329731 3.859726 10 1 0 -0.935467 -0.359166 -0.368593 11 1 0 0.570335 -1.170452 -0.053361 12 8 0 -0.725282 1.241110 1.569189 13 1 0 2.681276 0.744749 0.389767 14 1 0 4.679970 -0.057015 3.901110 15 1 0 2.550460 -0.528341 5.116095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366727 0.000000 3 C 2.421767 1.508228 0.000000 4 C 3.139665 2.538540 1.399944 0.000000 5 C 4.678946 3.787403 2.400904 2.722927 0.000000 6 C 5.007020 4.236741 2.732059 2.283954 1.397246 7 N 4.412316 3.788098 2.417521 1.338065 2.410813 8 C 3.484175 2.519884 1.398529 2.397004 1.391451 9 H 3.678092 2.724735 2.157434 3.388265 2.164453 10 H 1.011064 2.050938 3.352653 4.063110 5.629386 11 H 1.008770 2.084924 2.585260 3.000357 4.651400 12 O 2.276954 1.221883 2.393380 3.438115 4.369725 13 H 3.070383 2.757460 2.161973 1.089573 3.812007 14 H 6.067858 5.324624 3.820416 3.254627 2.162483 15 H 5.579186 4.677817 3.396910 3.807959 1.085914 6 7 8 9 10 6 C 0.000000 7 N 1.337953 0.000000 8 C 2.397127 2.804741 0.000000 9 H 3.394997 3.890664 1.086302 0.000000 10 H 5.994075 5.366780 4.375221 4.428181 0.000000 11 H 4.811675 4.153972 3.647498 4.006927 1.739252 12 O 4.960771 4.616987 3.071188 2.989102 2.521916 13 H 3.255081 2.062700 3.391583 4.300364 3.856757 14 H 1.088779 2.062341 3.390965 4.309271 7.060792 15 H 2.159880 3.380176 2.162478 2.516112 6.500932 11 12 13 14 15 11 H 0.000000 12 O 3.182283 0.000000 13 H 2.884515 3.638963 0.000000 14 H 5.810910 6.028245 4.119117 0.000000 15 H 5.572834 5.142178 4.896534 2.496627 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8722618 1.1535487 0.9992680 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.3422529591 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.75D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.002110 -0.002148 0.001079 Rot= 1.000000 0.000203 -0.000116 0.000079 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.981115052 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001745945 0.002250498 -0.002258330 2 6 -0.002268130 -0.004814243 0.002435447 3 6 0.000414967 0.006124107 0.001112807 4 6 0.000072229 -0.003587053 -0.001326318 5 6 -0.000035390 0.000002120 -0.000004870 6 6 0.000016897 0.000033677 -0.000086379 7 7 0.000066820 -0.000017765 0.000078451 8 6 0.000026781 -0.000017421 0.000076751 9 1 0.000001173 0.000003395 -0.000018257 10 1 -0.000008952 -0.000014781 -0.000013649 11 1 0.000002014 -0.000022262 -0.000004571 12 8 -0.000048646 0.000059454 0.000031968 13 1 0.000007529 -0.000001539 -0.000016130 14 1 -0.000000442 -0.000000866 -0.000004926 15 1 0.000007205 0.000002678 -0.000001994 ------------------------------------------------------------------- Cartesian Forces: Max 0.006124107 RMS 0.001498511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003884180 RMS 0.000714814 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 15 out of 73 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= -2.63D-06 DEPred=-2.49D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-02 DXNew= 7.8767D-01 4.7730D-02 Trust test= 1.06D+00 RLast= 1.59D-02 DXMaxT set to 4.68D-01 ITU= 1 1 0 Eigenvalues --- 0.00152 0.01246 0.01649 0.01813 0.02131 Eigenvalues --- 0.02274 0.02356 0.02550 0.03507 0.03650 Eigenvalues --- 0.03885 0.11047 0.12189 0.14603 0.15754 Eigenvalues --- 0.15956 0.16128 0.17850 0.22055 0.23374 Eigenvalues --- 0.24133 0.24636 0.26487 0.31949 0.34976 Eigenvalues --- 0.35148 0.35300 0.35421 0.41414 0.43918 Eigenvalues --- 0.44663 0.45740 0.45876 0.47063 0.49814 Eigenvalues --- 0.55945 0.56573 0.936691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.12738372D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05955 -0.05955 Iteration 1 RMS(Cart)= 0.00064713 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000084 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58274 0.00003 -0.00009 0.00007 -0.00002 2.58272 R2 1.91063 0.00001 -0.00002 0.00003 0.00001 1.91064 R3 1.90630 0.00002 -0.00001 0.00002 0.00002 1.90632 R4 2.85014 0.00003 0.00003 0.00011 0.00015 2.85028 R5 2.30902 0.00008 -0.00002 0.00007 0.00006 2.30908 R6 2.64551 -0.00007 -0.00003 -0.00006 -0.00008 2.64543 R7 2.64284 0.00000 -0.00002 0.00005 0.00004 2.64287 R8 2.52858 0.00005 0.00004 0.00012 0.00016 2.52873 R9 2.05900 0.00001 0.00000 0.00002 0.00002 2.05901 R10 2.64041 0.00007 0.00003 0.00008 0.00010 2.64051 R11 2.62946 -0.00002 0.00001 -0.00004 -0.00003 2.62943 R12 2.05208 0.00000 -0.00001 0.00000 -0.00001 2.05207 R13 2.52837 -0.00004 -0.00001 -0.00014 -0.00016 2.52821 R14 2.05749 0.00000 0.00001 -0.00001 0.00000 2.05750 R15 2.05281 -0.00001 0.00000 -0.00002 -0.00002 2.05280 A1 2.06716 0.00002 -0.00002 0.00036 0.00034 2.06749 A2 2.12936 0.00000 -0.00010 0.00021 0.00011 2.12947 A3 2.07480 -0.00002 0.00000 0.00003 0.00003 2.07483 A4 2.00177 -0.00002 -0.00007 -0.00023 -0.00029 2.00147 A5 2.14837 0.00015 0.00009 0.00011 0.00020 2.14856 A6 2.13166 -0.00002 -0.00002 0.00013 0.00011 2.13177 A7 2.12145 -0.00008 -0.00012 -0.00043 -0.00054 2.12090 A8 2.09710 0.00008 0.00009 0.00042 0.00051 2.09761 A9 2.05705 0.00015 0.00002 0.00005 0.00007 2.05713 A10 2.16394 -0.00006 0.00000 0.00004 0.00003 2.16397 A11 2.09507 0.00004 0.00001 0.00003 0.00004 2.09510 A12 2.02417 0.00002 0.00000 -0.00007 -0.00007 2.02410 A13 2.06892 0.00000 -0.00001 0.00004 0.00003 2.06895 A14 2.10060 0.00000 0.00002 -0.00005 -0.00003 2.10058 A15 2.11360 0.00000 -0.00001 0.00001 0.00000 2.11360 A16 2.15740 0.00005 0.00001 0.00007 0.00008 2.15747 A17 2.10098 -0.00002 -0.00002 -0.00005 -0.00007 2.10091 A18 2.02478 -0.00002 0.00001 -0.00001 -0.00001 2.02477 A19 2.04529 -0.00003 -0.00002 -0.00008 -0.00010 2.04519 A20 2.07267 -0.00009 -0.00001 -0.00009 -0.00009 2.07258 A21 2.09415 0.00003 0.00005 -0.00003 0.00002 2.09418 A22 2.11636 0.00006 -0.00005 0.00012 0.00007 2.11643 D1 -3.06918 0.00106 0.00041 -0.00146 -0.00105 -3.07023 D2 0.12806 -0.00106 0.00046 -0.00185 -0.00138 0.12668 D3 -0.09443 0.00107 -0.00047 0.00275 0.00228 -0.09216 D4 3.10281 -0.00106 -0.00042 0.00236 0.00195 3.10476 D5 1.22173 -0.00388 0.00000 0.00000 0.00000 1.22173 D6 -2.05470 -0.00249 -0.00003 0.00037 0.00034 -2.05436 D7 -1.97492 -0.00178 -0.00005 0.00038 0.00033 -1.97459 D8 1.03183 -0.00038 -0.00008 0.00075 0.00067 1.03250 D9 3.05123 0.00069 0.00006 -0.00013 -0.00007 3.05116 D10 -0.08576 0.00077 0.00005 0.00010 0.00015 -0.08562 D11 0.04150 -0.00066 0.00008 -0.00052 -0.00044 0.04106 D12 -3.09549 -0.00058 0.00007 -0.00029 -0.00022 -3.09572 D13 -3.06289 -0.00070 0.00003 0.00003 0.00006 -3.06284 D14 0.07623 -0.00078 0.00003 0.00014 0.00018 0.07641 D15 -0.05125 0.00062 -0.00001 0.00035 0.00034 -0.05091 D16 3.08788 0.00054 0.00000 0.00046 0.00046 3.08834 D17 -0.00701 0.00027 -0.00007 0.00026 0.00019 -0.00682 D18 3.13016 0.00020 -0.00006 0.00004 -0.00002 3.13014 D19 0.00567 -0.00016 0.00007 -0.00032 -0.00024 0.00543 D20 3.13775 0.00002 0.00004 -0.00015 -0.00011 3.13764 D21 -3.12362 -0.00023 0.00002 -0.00032 -0.00030 -3.12392 D22 0.00846 -0.00005 -0.00002 -0.00015 -0.00017 0.00829 D23 0.02968 -0.00024 -0.00006 0.00004 -0.00003 0.02965 D24 -3.10942 -0.00016 -0.00007 -0.00008 -0.00015 -3.10956 D25 -3.12431 -0.00018 -0.00001 0.00004 0.00003 -3.12429 D26 0.01978 -0.00009 -0.00001 -0.00008 -0.00009 0.01969 D27 -0.01732 0.00016 -0.00001 0.00017 0.00017 -0.01715 D28 3.13341 -0.00002 0.00003 0.00001 0.00004 3.13345 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.002691 0.001800 NO RMS Displacement 0.000647 0.001200 YES Predicted change in Energy=-1.149992D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.123511 -0.491181 0.219660 2 6 0 0.085246 0.385925 1.246805 3 6 0 1.368740 0.169264 2.008832 4 6 0 2.615822 0.442939 1.434717 5 6 0 2.533226 -0.259950 4.064016 6 6 0 3.723951 0.008669 3.383968 7 7 0 3.776873 0.364418 2.095349 8 6 0 1.332772 -0.160065 3.367577 9 1 0 0.379542 -0.330282 3.859933 10 1 0 -0.935037 -0.359574 -0.368868 11 1 0 0.570139 -1.171416 -0.051937 12 8 0 -0.725096 1.242081 1.568387 13 1 0 2.680815 0.744994 0.389859 14 1 0 4.679971 -0.056896 3.900852 15 1 0 2.550723 -0.528926 5.115940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366719 0.000000 3 C 2.421598 1.508305 0.000000 4 C 3.138931 2.538183 1.399899 0.000000 5 C 4.678760 3.787670 2.400841 2.722882 0.000000 6 C 5.006562 4.236740 2.731997 2.283883 1.397300 7 N 4.411718 3.787955 2.417576 1.338148 2.410839 8 C 3.484219 2.520338 1.398549 2.397035 1.391436 9 H 3.678389 2.725437 2.157460 3.388287 2.164475 10 H 1.011069 2.051132 3.352688 4.062702 5.629319 11 H 1.008779 2.084984 2.584948 3.000184 4.650328 12 O 2.277096 1.221914 2.393549 3.437764 4.370461 13 H 3.069420 2.756858 2.161962 1.089582 3.811971 14 H 6.067389 5.324617 3.820358 3.254591 2.162490 15 H 5.579114 4.678219 3.396862 3.807908 1.085909 6 7 8 9 10 6 C 0.000000 7 N 1.337871 0.000000 8 C 2.397181 2.804867 0.000000 9 H 3.395070 3.890787 1.086294 0.000000 10 H 5.993793 5.366435 4.375361 4.428514 0.000000 11 H 4.810881 4.153645 3.646576 4.005816 1.739278 12 O 4.961014 4.616894 3.072120 2.990608 2.522366 13 H 3.254996 2.062735 3.391630 4.300406 3.856180 14 H 1.088780 2.062263 3.390983 4.309304 7.060484 15 H 2.159907 3.380159 2.162460 2.516155 6.500947 11 12 13 14 15 11 H 0.000000 12 O 3.182460 0.000000 13 H 2.884921 3.638166 0.000000 14 H 5.810113 6.028472 4.119068 0.000000 15 H 5.571576 5.143208 4.896492 2.496587 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8719659 1.1535152 0.9993293 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.3395464510 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.75D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.000250 0.000765 -0.000413 Rot= 1.000000 -0.000011 0.000033 0.000048 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.981115174 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001722851 0.002247185 -0.002265627 2 6 -0.002280130 -0.004819446 0.002499303 3 6 0.000394793 0.006123159 0.001062242 4 6 0.000158710 -0.003549949 -0.001305377 5 6 -0.000018718 0.000006086 -0.000013893 6 6 0.000008210 0.000003464 -0.000013860 7 7 0.000004033 -0.000007412 0.000007331 8 6 0.000020796 -0.000007809 0.000042957 9 1 -0.000002781 0.000009488 -0.000008899 10 1 -0.000005697 -0.000003633 -0.000000922 11 1 -0.000003257 -0.000004824 0.000002254 12 8 -0.000007307 0.000009063 -0.000000720 13 1 0.000000389 -0.000008776 -0.000006750 14 1 0.000000445 -0.000002081 -0.000000221 15 1 0.000007663 0.000005486 0.000002182 ------------------------------------------------------------------- Cartesian Forces: Max 0.006123159 RMS 0.001497674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003879611 RMS 0.000713554 Search for a local minimum. Step number 4 out of a maximum of 75 on scan point 15 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.22D-07 DEPred=-1.15D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 3.81D-03 DXMaxT set to 4.68D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00160 0.01239 0.01647 0.01787 0.02134 Eigenvalues --- 0.02274 0.02356 0.02554 0.03525 0.03653 Eigenvalues --- 0.03881 0.10974 0.12077 0.14911 0.15636 Eigenvalues --- 0.15880 0.16014 0.16768 0.22058 0.23421 Eigenvalues --- 0.24194 0.24875 0.26587 0.31952 0.34968 Eigenvalues --- 0.35116 0.35302 0.35406 0.41229 0.43058 Eigenvalues --- 0.44617 0.45582 0.45787 0.47139 0.49892 Eigenvalues --- 0.55711 0.56545 0.930481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.04944203D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07631 -0.07593 -0.00038 Iteration 1 RMS(Cart)= 0.00011931 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58272 0.00001 0.00000 0.00003 0.00003 2.58275 R2 1.91064 0.00000 0.00000 0.00001 0.00001 1.91066 R3 1.90632 0.00000 0.00000 0.00001 0.00001 1.90633 R4 2.85028 0.00000 0.00001 -0.00002 -0.00001 2.85028 R5 2.30908 0.00001 0.00000 0.00000 0.00001 2.30909 R6 2.64543 -0.00004 -0.00001 -0.00003 -0.00003 2.64539 R7 2.64287 -0.00001 0.00000 0.00004 0.00004 2.64292 R8 2.52873 0.00000 0.00001 0.00000 0.00002 2.52875 R9 2.05901 0.00000 0.00000 0.00001 0.00001 2.05902 R10 2.64051 0.00004 0.00001 0.00001 0.00001 2.64053 R11 2.62943 -0.00001 0.00000 -0.00003 -0.00004 2.62940 R12 2.05207 0.00000 0.00000 0.00001 0.00000 2.05208 R13 2.52821 0.00002 -0.00001 -0.00001 -0.00002 2.52819 R14 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R15 2.05280 0.00000 0.00000 0.00000 -0.00001 2.05279 A1 2.06749 0.00000 0.00003 -0.00003 -0.00001 2.06748 A2 2.12947 0.00000 0.00001 -0.00006 -0.00005 2.12942 A3 2.07483 0.00000 0.00000 -0.00007 -0.00007 2.07476 A4 2.00147 0.00003 -0.00002 0.00001 -0.00001 2.00146 A5 2.14856 0.00011 0.00002 -0.00003 -0.00001 2.14855 A6 2.13177 -0.00003 0.00001 0.00002 0.00003 2.13180 A7 2.12090 -0.00001 -0.00004 -0.00002 -0.00007 2.12084 A8 2.09761 0.00002 0.00004 0.00003 0.00007 2.09768 A9 2.05713 0.00015 0.00001 0.00000 0.00001 2.05714 A10 2.16397 -0.00007 0.00000 0.00000 0.00000 2.16398 A11 2.09510 0.00003 0.00000 0.00001 0.00001 2.09511 A12 2.02410 0.00003 -0.00001 -0.00001 -0.00001 2.02409 A13 2.06895 0.00000 0.00000 0.00001 0.00001 2.06896 A14 2.10058 0.00000 0.00000 -0.00004 -0.00004 2.10054 A15 2.11360 0.00000 0.00000 0.00003 0.00003 2.11363 A16 2.15747 0.00003 0.00001 0.00000 0.00001 2.15748 A17 2.10091 -0.00002 -0.00001 -0.00002 -0.00003 2.10088 A18 2.02477 -0.00001 0.00000 0.00002 0.00002 2.02479 A19 2.04519 -0.00001 -0.00001 0.00000 -0.00001 2.04518 A20 2.07258 -0.00007 -0.00001 -0.00001 -0.00002 2.07256 A21 2.09418 0.00002 0.00000 -0.00007 -0.00007 2.09411 A22 2.11643 0.00005 0.00001 0.00008 0.00009 2.11652 D1 -3.07023 0.00106 -0.00008 0.00043 0.00035 -3.06988 D2 0.12668 -0.00106 -0.00010 0.00052 0.00042 0.12710 D3 -0.09216 0.00106 0.00017 -0.00074 -0.00057 -0.09272 D4 3.10476 -0.00107 0.00015 -0.00065 -0.00050 3.10426 D5 1.22173 -0.00388 0.00000 0.00000 0.00000 1.22173 D6 -2.05436 -0.00250 0.00003 0.00005 0.00008 -2.05428 D7 -1.97459 -0.00177 0.00002 -0.00009 -0.00007 -1.97466 D8 1.03250 -0.00039 0.00005 -0.00004 0.00001 1.03251 D9 3.05116 0.00069 0.00000 0.00002 0.00001 3.05117 D10 -0.08562 0.00076 0.00001 -0.00002 -0.00001 -0.08562 D11 0.04106 -0.00065 -0.00003 -0.00003 -0.00007 0.04099 D12 -3.09572 -0.00058 -0.00002 -0.00007 -0.00009 -3.09581 D13 -3.06284 -0.00071 0.00000 -0.00001 -0.00001 -3.06284 D14 0.07641 -0.00079 0.00001 -0.00003 -0.00001 0.07640 D15 -0.05091 0.00061 0.00003 0.00003 0.00006 -0.05085 D16 3.08834 0.00053 0.00003 0.00002 0.00006 3.08839 D17 -0.00682 0.00027 0.00001 0.00001 0.00002 -0.00680 D18 3.13014 0.00020 0.00000 0.00004 0.00004 3.13018 D19 0.00543 -0.00016 -0.00002 -0.00001 -0.00003 0.00540 D20 3.13764 0.00002 -0.00001 -0.00001 -0.00002 3.13762 D21 -3.12392 -0.00023 -0.00002 -0.00003 -0.00005 -3.12397 D22 0.00829 -0.00005 -0.00001 -0.00002 -0.00003 0.00826 D23 0.02965 -0.00025 0.00000 -0.00001 -0.00001 0.02963 D24 -3.10956 -0.00016 -0.00001 0.00000 -0.00001 -3.10958 D25 -3.12429 -0.00018 0.00000 0.00000 0.00000 -3.12428 D26 0.01969 -0.00009 -0.00001 0.00001 0.00001 0.01969 D27 -0.01715 0.00015 0.00001 0.00002 0.00003 -0.01713 D28 3.13345 -0.00002 0.00000 0.00001 0.00001 3.13346 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000380 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-1.204475D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3667 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0111 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0088 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5083 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2219 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3999 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3985 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3381 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0896 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3973 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3914 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3379 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0863 -DE/DX = 0.0 ! ! A1 A(2,1,10) 118.4586 -DE/DX = 0.0 ! ! A2 A(2,1,11) 122.0095 -DE/DX = 0.0 ! ! A3 A(10,1,11) 118.8792 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.6759 -DE/DX = 0.0 ! ! A5 A(1,2,12) 123.1037 -DE/DX = 0.0001 ! ! A6 A(3,2,12) 122.1416 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.5189 -DE/DX = 0.0 ! ! A8 A(2,3,8) 120.1843 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.8647 -DE/DX = 0.0001 ! ! A10 A(3,4,7) 123.9866 -DE/DX = -0.0001 ! ! A11 A(3,4,13) 120.0405 -DE/DX = 0.0 ! ! A12 A(7,4,13) 115.9724 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.5419 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.3541 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.1002 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.6142 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.3731 -DE/DX = 0.0 ! ! A18 A(7,6,14) 116.0107 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.1807 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.75 -DE/DX = -0.0001 ! ! A21 A(3,8,9) 119.9874 -DE/DX = 0.0 ! ! A22 A(5,8,9) 121.2624 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -175.9113 -DE/DX = 0.0011 ! ! D2 D(10,1,2,12) 7.2583 -DE/DX = -0.0011 ! ! D3 D(11,1,2,3) -5.2802 -DE/DX = 0.0011 ! ! D4 D(11,1,2,12) 177.8894 -DE/DX = -0.0011 ! ! D5 D(1,2,3,4) 70.0 -DE/DX = -0.0039 ! ! D6 D(1,2,3,8) -117.7061 -DE/DX = -0.0025 ! ! D7 D(12,2,3,4) -113.1357 -DE/DX = -0.0018 ! ! D8 D(12,2,3,8) 59.1582 -DE/DX = -0.0004 ! ! D9 D(2,3,4,7) 174.8187 -DE/DX = 0.0007 ! ! D10 D(2,3,4,13) -4.9055 -DE/DX = 0.0008 ! ! D11 D(8,3,4,7) 2.3526 -DE/DX = -0.0007 ! ! D12 D(8,3,4,13) -177.3716 -DE/DX = -0.0006 ! ! D13 D(2,3,8,5) -175.4875 -DE/DX = -0.0007 ! ! D14 D(2,3,8,9) 4.3779 -DE/DX = -0.0008 ! ! D15 D(4,3,8,5) -2.9167 -DE/DX = 0.0006 ! ! D16 D(4,3,8,9) 176.9487 -DE/DX = 0.0005 ! ! D17 D(3,4,7,6) -0.3907 -DE/DX = 0.0003 ! ! D18 D(13,4,7,6) 179.3437 -DE/DX = 0.0002 ! ! D19 D(8,5,6,7) 0.311 -DE/DX = -0.0002 ! ! D20 D(8,5,6,14) 179.7733 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) -178.9873 -DE/DX = -0.0002 ! ! D22 D(15,5,6,14) 0.475 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) 1.6988 -DE/DX = -0.0002 ! ! D24 D(6,5,8,9) -178.1649 -DE/DX = -0.0002 ! ! D25 D(15,5,8,3) -179.0084 -DE/DX = -0.0002 ! ! D26 D(15,5,8,9) 1.128 -DE/DX = -0.0001 ! ! D27 D(5,6,7,4) -0.9828 -DE/DX = 0.0002 ! ! D28 D(14,6,7,4) 179.5333 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01427478 RMS(Int)= 0.00799158 Iteration 2 RMS(Cart)= 0.00017578 RMS(Int)= 0.00799084 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00799084 Iteration 1 RMS(Cart)= 0.00779934 RMS(Int)= 0.00435305 Iteration 2 RMS(Cart)= 0.00425522 RMS(Int)= 0.00486254 Iteration 3 RMS(Cart)= 0.00231908 RMS(Int)= 0.00549139 Iteration 4 RMS(Cart)= 0.00126311 RMS(Int)= 0.00590530 Iteration 5 RMS(Cart)= 0.00068773 RMS(Int)= 0.00614719 Iteration 6 RMS(Cart)= 0.00037438 RMS(Int)= 0.00628313 Iteration 7 RMS(Cart)= 0.00020378 RMS(Int)= 0.00635830 Iteration 8 RMS(Cart)= 0.00011091 RMS(Int)= 0.00639954 Iteration 9 RMS(Cart)= 0.00006037 RMS(Int)= 0.00642209 Iteration 10 RMS(Cart)= 0.00003286 RMS(Int)= 0.00643439 Iteration 11 RMS(Cart)= 0.00001788 RMS(Int)= 0.00644109 Iteration 12 RMS(Cart)= 0.00000973 RMS(Int)= 0.00644474 Iteration 13 RMS(Cart)= 0.00000530 RMS(Int)= 0.00644673 Iteration 14 RMS(Cart)= 0.00000288 RMS(Int)= 0.00644781 Iteration 15 RMS(Cart)= 0.00000157 RMS(Int)= 0.00644840 Iteration 16 RMS(Cart)= 0.00000085 RMS(Int)= 0.00644872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.145287 -0.506984 0.237970 2 6 0 0.102741 0.403511 1.226807 3 6 0 1.380743 0.167012 1.992179 4 6 0 2.631744 0.464322 1.437639 5 6 0 2.529867 -0.270740 4.056106 6 6 0 3.725134 0.012302 3.390917 7 7 0 3.787113 0.385825 2.108201 8 6 0 1.335642 -0.170608 3.349115 9 1 0 0.378950 -0.348765 3.831861 10 1 0 -0.965275 -0.379565 -0.339677 11 1 0 0.528294 -1.211912 -0.021098 12 8 0 -0.695586 1.272407 1.544305 13 1 0 2.704744 0.785212 0.398918 14 1 0 4.676591 -0.052463 3.916262 15 1 0 2.538759 -0.549552 5.105584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366864 0.000000 3 C 2.420803 1.508314 0.000000 4 C 3.177191 2.538504 1.400326 0.000000 5 C 4.668022 3.788204 2.402480 2.721593 0.000000 6 C 5.019053 4.237706 2.734333 2.283664 1.396872 7 N 4.445070 3.788372 2.419083 1.338168 2.409581 8 C 3.462012 2.520684 1.399034 2.395153 1.391415 9 H 3.635370 2.725531 2.157324 3.386516 2.163982 10 H 1.011085 2.051277 3.352625 4.099944 5.617008 11 H 1.008836 2.085174 2.584837 3.059767 4.638501 12 O 2.274989 1.221930 2.394500 3.425712 4.369668 13 H 3.133425 2.757084 2.161858 1.089606 3.810596 14 H 6.081688 5.325522 3.822680 3.254541 2.162319 15 H 5.558740 4.678400 3.398200 3.806627 1.085919 6 7 8 9 10 6 C 0.000000 7 N 1.337432 0.000000 8 C 2.396847 2.803426 0.000000 9 H 3.394370 3.889242 1.086298 0.000000 10 H 6.005900 5.400289 4.352593 4.382878 0.000000 11 H 4.833253 4.207919 3.618627 3.951281 1.739265 12 O 4.953848 4.604194 3.076609 3.002622 2.520146 13 H 3.254327 2.062203 3.389940 4.298874 3.920621 14 H 1.088784 2.062123 3.390804 4.308670 7.074649 15 H 2.159456 3.378998 2.162469 2.515445 6.477501 11 12 13 14 15 11 H 0.000000 12 O 3.181228 0.000000 13 H 2.983597 3.620983 0.000000 14 H 5.835708 6.020111 4.118445 0.000000 15 H 5.546491 5.144243 4.895085 2.496379 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8783531 1.1465971 1.0028928 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.2538751182 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.77D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.018395 0.012727 -0.013081 Rot= 0.999998 0.000635 0.001052 0.001312 Ang= 0.21 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.980230246 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.002616204 0.002777772 -0.003305202 2 6 -0.006152790 -0.009335830 0.005827452 3 6 0.002428547 0.009574132 0.001521462 4 6 0.000045165 -0.004014457 -0.001917904 5 6 -0.000184546 -0.000168760 0.000056552 6 6 0.000116107 0.000070761 0.000132863 7 7 -0.000009174 0.000068314 -0.000341260 8 6 -0.000628758 -0.000866386 -0.000399289 9 1 -0.000003948 -0.000089793 0.000098580 10 1 -0.000048548 -0.000023585 -0.000035812 11 1 0.000222140 0.000267294 -0.000270719 12 8 0.001633464 0.001864916 -0.001325245 13 1 0.000024281 -0.000146404 -0.000050298 14 1 0.000012006 -0.000035260 0.000000135 15 1 -0.000070151 0.000057286 0.000008685 ------------------------------------------------------------------- Cartesian Forces: Max 0.009574132 RMS 0.002640761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005358580 RMS 0.001066444 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 16 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00160 0.01242 0.01646 0.01787 0.02134 Eigenvalues --- 0.02274 0.02356 0.02554 0.03527 0.03656 Eigenvalues --- 0.03883 0.10974 0.12078 0.14902 0.15636 Eigenvalues --- 0.15880 0.16014 0.16754 0.22056 0.23381 Eigenvalues --- 0.24190 0.24832 0.26579 0.31919 0.34968 Eigenvalues --- 0.35114 0.35302 0.35406 0.41225 0.43057 Eigenvalues --- 0.44609 0.45580 0.45783 0.47138 0.49899 Eigenvalues --- 0.55704 0.56542 0.930491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.44540193D-04 EMin= 1.59737277D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01980760 RMS(Int)= 0.00039562 Iteration 2 RMS(Cart)= 0.00047396 RMS(Int)= 0.00009253 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00009253 Iteration 1 RMS(Cart)= 0.00000648 RMS(Int)= 0.00000360 Iteration 2 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000402 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000454 Iteration 4 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000488 Iteration 5 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58300 0.00009 0.00000 -0.00022 -0.00022 2.58278 R2 1.91067 0.00006 0.00000 0.00031 0.00031 1.91098 R3 1.90642 0.00003 0.00000 0.00013 0.00013 1.90655 R4 2.85030 0.00032 0.00000 0.00224 0.00224 2.85254 R5 2.30911 -0.00009 0.00000 -0.00063 -0.00063 2.30849 R6 2.64623 -0.00021 0.00000 -0.00094 -0.00092 2.64531 R7 2.64379 -0.00026 0.00000 -0.00107 -0.00105 2.64274 R8 2.52877 -0.00009 0.00000 -0.00018 -0.00018 2.52860 R9 2.05906 0.00001 0.00000 -0.00013 -0.00013 2.05892 R10 2.63971 0.00039 0.00000 0.00035 0.00033 2.64004 R11 2.62939 -0.00010 0.00000 0.00047 0.00046 2.62986 R12 2.05209 -0.00001 0.00000 0.00002 0.00002 2.05211 R13 2.52738 0.00043 0.00000 0.00085 0.00084 2.52822 R14 2.05750 0.00001 0.00000 -0.00002 -0.00002 2.05748 R15 2.05281 0.00006 0.00000 0.00021 0.00021 2.05301 A1 2.06749 0.00005 0.00000 -0.00048 -0.00059 2.06690 A2 2.12948 -0.00009 0.00000 -0.00219 -0.00230 2.12719 A3 2.07469 0.00000 0.00000 -0.00120 -0.00131 2.07337 A4 2.00028 0.00024 0.00000 0.00024 -0.00011 2.00017 A5 2.14491 0.00093 0.00000 0.00415 0.00380 2.14871 A6 2.13320 -0.00074 0.00000 0.00013 -0.00023 2.13297 A7 2.12083 0.00000 0.00000 -0.00289 -0.00310 2.11773 A8 2.09750 -0.00057 0.00000 0.00404 0.00385 2.10135 A9 2.05345 0.00084 0.00000 0.00389 0.00374 2.05719 A10 2.16570 -0.00034 0.00000 -0.00182 -0.00180 2.16391 A11 2.09427 0.00018 0.00000 0.00074 0.00073 2.09500 A12 2.02320 0.00016 0.00000 0.00108 0.00107 2.02428 A13 2.06902 -0.00004 0.00000 0.00014 0.00013 2.06915 A14 2.10045 0.00009 0.00000 0.00008 0.00009 2.10054 A15 2.11363 -0.00005 0.00000 -0.00019 -0.00018 2.11345 A16 2.15671 0.00013 0.00000 0.00051 0.00048 2.15719 A17 2.10125 -0.00007 0.00000 -0.00026 -0.00025 2.10100 A18 2.02515 -0.00006 0.00000 -0.00020 -0.00019 2.02496 A19 2.04539 -0.00014 0.00000 0.00016 0.00015 2.04554 A20 2.07432 -0.00040 0.00000 -0.00179 -0.00177 2.07255 A21 2.09323 0.00030 0.00000 0.00259 0.00258 2.09581 A22 2.11563 0.00010 0.00000 -0.00080 -0.00081 2.11482 D1 -3.09375 0.00223 0.00000 0.02866 0.02870 -3.06505 D2 0.15097 -0.00225 0.00000 -0.01979 -0.01984 0.13113 D3 -0.11660 0.00188 0.00000 0.00114 0.00120 -0.11541 D4 3.12812 -0.00260 0.00000 -0.04730 -0.04734 3.08078 D5 1.30899 -0.00536 0.00000 0.00000 0.00000 1.30900 D6 -1.99814 -0.00328 0.00000 0.03671 0.03669 -1.96145 D7 -1.93495 -0.00080 0.00000 0.04835 0.04832 -1.88664 D8 1.04109 0.00128 0.00000 0.08505 0.08501 1.12610 D9 3.03566 0.00096 0.00000 0.01712 0.01708 3.05274 D10 -0.10280 0.00099 0.00000 0.01716 0.01713 -0.08567 D11 0.05559 -0.00095 0.00000 -0.01873 -0.01874 0.03685 D12 -3.08286 -0.00092 0.00000 -0.01869 -0.01870 -3.10156 D13 -3.04693 -0.00103 0.00000 -0.01535 -0.01543 -3.06236 D14 0.09416 -0.00113 0.00000 -0.01696 -0.01703 0.07713 D15 -0.06461 0.00090 0.00000 0.01933 0.01937 -0.04524 D16 3.07648 0.00080 0.00000 0.01772 0.01777 3.09425 D17 -0.01277 0.00038 0.00000 0.00611 0.00609 -0.00669 D18 3.12580 0.00035 0.00000 0.00608 0.00604 3.13184 D19 0.00893 -0.00027 0.00000 -0.00437 -0.00436 0.00457 D20 3.13707 0.00005 0.00000 0.00090 0.00091 3.13798 D21 -3.11887 -0.00035 0.00000 -0.00715 -0.00715 -3.12602 D22 0.00927 -0.00003 0.00000 -0.00188 -0.00189 0.00738 D23 0.03518 -0.00037 0.00000 -0.00888 -0.00888 0.02630 D24 -3.10590 -0.00026 0.00000 -0.00725 -0.00726 -3.11317 D25 -3.12031 -0.00029 0.00000 -0.00607 -0.00606 -3.12637 D26 0.02179 -0.00019 0.00000 -0.00444 -0.00445 0.01734 D27 -0.02056 0.00027 0.00000 0.00589 0.00589 -0.01467 D28 3.13394 -0.00004 0.00000 0.00083 0.00084 3.13478 Item Value Threshold Converged? Maximum Force 0.001800 0.000450 NO RMS Force 0.000413 0.000300 NO Maximum Displacement 0.080937 0.001800 NO RMS Displacement 0.019922 0.001200 NO Predicted change in Energy=-1.756043D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.147195 -0.519422 0.254194 2 6 0 0.097632 0.406658 1.229098 3 6 0 1.375985 0.184164 2.000398 4 6 0 2.624848 0.476397 1.439608 5 6 0 2.530759 -0.278763 4.053876 6 6 0 3.723586 0.012899 3.387661 7 7 0 3.782035 0.392993 2.106248 8 6 0 1.333986 -0.175586 3.351159 9 1 0 0.379920 -0.366929 3.834305 10 1 0 -0.952854 -0.388400 -0.342776 11 1 0 0.529197 -1.226822 0.009317 12 8 0 -0.678372 1.309947 1.501475 13 1 0 2.694580 0.796743 0.400569 14 1 0 4.676619 -0.054884 3.909730 15 1 0 2.543450 -0.568993 5.100227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366749 0.000000 3 C 2.421640 1.509501 0.000000 4 C 3.175073 2.536928 1.399837 0.000000 5 C 4.654776 3.790683 2.400953 2.722777 0.000000 6 C 5.008486 4.238158 2.732226 2.284067 1.397049 7 N 4.438632 3.787401 2.417414 1.338075 2.410436 8 C 3.450119 2.524029 1.398478 2.396964 1.391661 9 H 3.621919 2.732256 2.158486 3.389022 2.163814 10 H 1.011249 2.050957 3.352877 4.089587 5.610537 11 H 1.008903 2.083835 2.583086 3.055886 4.611238 12 O 2.276939 1.221598 2.395140 3.407330 4.397416 13 H 3.135188 2.753682 2.161805 1.089536 3.811850 14 H 6.070249 5.325968 3.820586 3.254769 2.162317 15 H 5.543111 4.681833 3.396934 3.807834 1.085931 6 7 8 9 10 6 C 0.000000 7 N 1.337874 0.000000 8 C 2.397300 2.804644 0.000000 9 H 3.394681 3.890764 1.086408 0.000000 10 H 5.995522 5.387714 4.349723 4.384604 0.000000 11 H 4.811885 4.195458 3.594536 3.923293 1.738792 12 O 4.961578 4.593667 3.110904 3.061697 2.522100 13 H 3.255147 2.062744 3.391552 4.301433 3.906520 14 H 1.088772 2.062383 3.391130 4.308675 7.063003 15 H 2.159676 3.379855 2.162594 2.514807 6.471711 11 12 13 14 15 11 H 0.000000 12 O 3.181188 0.000000 13 H 2.989444 3.584993 0.000000 14 H 5.812725 6.028133 4.119219 0.000000 15 H 5.514283 5.182815 4.896414 2.496397 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8726773 1.1429564 1.0065044 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.2054434442 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.75D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.003277 0.005715 -0.007455 Rot= 0.999995 0.002060 0.000650 0.002082 Ang= 0.34 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.980411123 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001682946 0.001823175 -0.002215324 2 6 -0.002317645 -0.004257970 0.002466698 3 6 0.000326502 0.005592119 0.001102755 4 6 0.000210716 -0.003156089 -0.001296344 5 6 0.000028519 -0.000017009 0.000058488 6 6 -0.000008859 -0.000013825 0.000020401 7 7 -0.000000788 -0.000026167 -0.000045435 8 6 -0.000038100 -0.000055690 -0.000104897 9 1 0.000007199 -0.000001215 0.000021702 10 1 0.000002021 0.000013223 0.000035342 11 1 -0.000003929 0.000006919 -0.000004513 12 8 0.000116835 0.000068008 -0.000049314 13 1 0.000000703 0.000009295 0.000015090 14 1 0.000004187 0.000003692 -0.000002515 15 1 -0.000010310 0.000011534 -0.000002133 ------------------------------------------------------------------- Cartesian Forces: Max 0.005592119 RMS 0.001374186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003533964 RMS 0.000650455 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 16 out of 73 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= -1.81D-04 DEPred=-1.76D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 7.8767D-01 3.9491D-01 Trust test= 1.03D+00 RLast= 1.32D-01 DXMaxT set to 4.68D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00160 0.01193 0.01646 0.01793 0.02134 Eigenvalues --- 0.02274 0.02355 0.02558 0.03525 0.03643 Eigenvalues --- 0.03857 0.10975 0.12077 0.14919 0.15636 Eigenvalues --- 0.15879 0.16014 0.16772 0.22060 0.23437 Eigenvalues --- 0.24202 0.24881 0.26592 0.31952 0.34968 Eigenvalues --- 0.35116 0.35302 0.35406 0.41235 0.43053 Eigenvalues --- 0.44616 0.45585 0.45784 0.47140 0.49895 Eigenvalues --- 0.55710 0.56543 0.930481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.72630731D-07 EMin= 1.59644853D-03 Quartic linear search produced a step of 0.05840. Iteration 1 RMS(Cart)= 0.00269235 RMS(Int)= 0.00000891 Iteration 2 RMS(Cart)= 0.00000612 RMS(Int)= 0.00000687 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000687 Iteration 1 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58278 0.00001 -0.00001 -0.00013 -0.00014 2.58264 R2 1.91098 -0.00002 0.00002 -0.00006 -0.00004 1.91095 R3 1.90655 -0.00001 0.00001 -0.00005 -0.00005 1.90651 R4 2.85254 -0.00003 0.00013 -0.00013 0.00000 2.85254 R5 2.30849 -0.00004 -0.00004 -0.00001 -0.00005 2.30844 R6 2.64531 0.00000 -0.00005 0.00008 0.00003 2.64534 R7 2.64274 -0.00006 -0.00006 -0.00005 -0.00011 2.64263 R8 2.52860 -0.00001 -0.00001 0.00000 -0.00001 2.52859 R9 2.05892 -0.00001 -0.00001 -0.00006 -0.00007 2.05885 R10 2.64004 0.00004 0.00002 -0.00003 -0.00001 2.64003 R11 2.62986 0.00003 0.00003 0.00009 0.00011 2.62997 R12 2.05211 0.00000 0.00000 -0.00001 -0.00001 2.05210 R13 2.52822 0.00007 0.00005 0.00007 0.00012 2.52833 R14 2.05748 0.00000 0.00000 0.00001 0.00001 2.05749 R15 2.05301 0.00000 0.00001 0.00001 0.00002 2.05303 A1 2.06690 -0.00004 -0.00003 0.00019 0.00014 2.06704 A2 2.12719 0.00002 -0.00013 0.00071 0.00056 2.12775 A3 2.07337 0.00002 -0.00008 0.00080 0.00071 2.07408 A4 2.00017 0.00003 -0.00001 -0.00004 -0.00007 2.00010 A5 2.14871 0.00016 0.00022 0.00010 0.00030 2.14900 A6 2.13297 -0.00010 -0.00001 -0.00005 -0.00008 2.13289 A7 2.11773 -0.00003 -0.00018 -0.00007 -0.00027 2.11746 A8 2.10135 0.00001 0.00022 0.00025 0.00046 2.10181 A9 2.05719 0.00016 0.00022 0.00002 0.00023 2.05742 A10 2.16391 -0.00008 -0.00010 -0.00011 -0.00021 2.16370 A11 2.09500 0.00004 0.00004 0.00001 0.00005 2.09504 A12 2.02428 0.00004 0.00006 0.00010 0.00016 2.02444 A13 2.06915 -0.00002 0.00001 -0.00009 -0.00008 2.06907 A14 2.10054 0.00002 0.00000 0.00006 0.00007 2.10061 A15 2.11345 0.00000 -0.00001 0.00003 0.00001 2.11346 A16 2.15719 0.00003 0.00003 0.00002 0.00004 2.15723 A17 2.10100 -0.00001 -0.00001 0.00000 -0.00002 2.10099 A18 2.02496 -0.00002 -0.00001 -0.00001 -0.00002 2.02494 A19 2.04554 0.00000 0.00001 0.00008 0.00009 2.04563 A20 2.07255 -0.00006 -0.00010 0.00008 -0.00002 2.07253 A21 2.09581 0.00005 0.00015 0.00006 0.00021 2.09602 A22 2.11482 0.00001 -0.00005 -0.00014 -0.00019 2.11463 D1 -3.06505 0.00099 0.00168 -0.00425 -0.00257 -3.06762 D2 0.13113 -0.00101 -0.00116 -0.00446 -0.00562 0.12551 D3 -0.11541 0.00099 0.00007 0.00609 0.00617 -0.10924 D4 3.08078 -0.00101 -0.00276 0.00588 0.00311 3.08389 D5 1.30900 -0.00353 0.00000 0.00000 0.00000 1.30900 D6 -1.96145 -0.00224 0.00214 0.00188 0.00403 -1.95742 D7 -1.88664 -0.00154 0.00282 0.00022 0.00304 -1.88360 D8 1.12610 -0.00025 0.00496 0.00210 0.00706 1.13317 D9 3.05274 0.00066 0.00100 0.00201 0.00301 3.05574 D10 -0.08567 0.00072 0.00100 0.00206 0.00306 -0.08262 D11 0.03685 -0.00059 -0.00109 0.00016 -0.00094 0.03591 D12 -3.10156 -0.00053 -0.00109 0.00020 -0.00089 -3.10245 D13 -3.06236 -0.00067 -0.00090 -0.00144 -0.00235 -3.06471 D14 0.07713 -0.00075 -0.00099 -0.00153 -0.00253 0.07461 D15 -0.04524 0.00057 0.00113 0.00037 0.00150 -0.04374 D16 3.09425 0.00049 0.00104 0.00029 0.00133 3.09558 D17 -0.00669 0.00023 0.00036 -0.00044 -0.00008 -0.00677 D18 3.13184 0.00017 0.00035 -0.00048 -0.00013 3.13171 D19 0.00457 -0.00014 -0.00025 0.00033 0.00007 0.00465 D20 3.13798 0.00002 0.00005 0.00023 0.00028 3.13826 D21 -3.12602 -0.00021 -0.00042 0.00015 -0.00027 -3.12629 D22 0.00738 -0.00004 -0.00011 0.00005 -0.00006 0.00732 D23 0.02630 -0.00024 -0.00052 -0.00060 -0.00111 0.02519 D24 -3.11317 -0.00016 -0.00042 -0.00051 -0.00094 -3.11411 D25 -3.12637 -0.00017 -0.00035 -0.00041 -0.00077 -3.12714 D26 0.01734 -0.00009 -0.00026 -0.00033 -0.00059 0.01675 D27 -0.01467 0.00015 0.00034 0.00019 0.00053 -0.01414 D28 3.13478 -0.00001 0.00005 0.00028 0.00033 3.13511 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.009997 0.001800 NO RMS Displacement 0.002692 0.001200 NO Predicted change in Energy=-8.393582D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.146124 -0.519750 0.254832 2 6 0 0.097749 0.407821 1.228452 3 6 0 1.375780 0.186921 2.000743 4 6 0 2.624677 0.478930 1.439869 5 6 0 2.530614 -0.279855 4.053302 6 6 0 3.723436 0.012222 3.387273 7 7 0 3.781892 0.393780 2.106231 8 6 0 1.333794 -0.175583 3.350708 9 1 0 0.379839 -0.368072 3.833639 10 1 0 -0.952728 -0.391270 -0.341377 11 1 0 0.528232 -1.230646 0.014607 12 8 0 -0.677136 1.313120 1.497204 13 1 0 2.694324 0.800534 0.401251 14 1 0 4.676527 -0.056624 3.909107 15 1 0 2.543300 -0.571530 5.099248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366675 0.000000 3 C 2.421525 1.509501 0.000000 4 C 3.174746 2.536753 1.399854 0.000000 5 C 4.653048 3.790977 2.400942 2.722983 0.000000 6 C 5.006863 4.238232 2.732119 2.284178 1.397044 7 N 4.437513 3.787294 2.417290 1.338072 2.410512 8 C 3.448632 2.524310 1.398420 2.397097 1.391721 9 H 3.620429 2.732871 2.158570 3.389225 2.163762 10 H 1.011229 2.050954 3.352877 4.089977 5.608858 11 H 1.008879 2.084061 2.583132 3.057630 4.607016 12 O 2.277033 1.221574 2.395065 3.406043 4.400098 13 H 3.135719 2.753305 2.161818 1.089499 3.812023 14 H 6.068457 5.326052 3.820484 3.254850 2.162306 15 H 5.541123 4.682191 3.396923 3.808037 1.085927 6 7 8 9 10 6 C 0.000000 7 N 1.337935 0.000000 8 C 2.397290 2.804653 0.000000 9 H 3.394630 3.890799 1.086419 0.000000 10 H 5.994343 5.387367 4.348126 4.382583 0.000000 11 H 4.809254 4.195230 3.590495 3.918043 1.739115 12 O 4.962835 4.593368 3.113769 3.066354 2.522158 13 H 3.255278 2.062816 3.391629 4.301601 3.908054 14 H 1.088776 2.062425 3.391139 4.308622 7.061666 15 H 2.159710 3.379952 2.162653 2.514702 6.469552 11 12 13 14 15 11 H 0.000000 12 O 3.181471 0.000000 13 H 2.994519 3.581983 0.000000 14 H 5.809803 6.029526 4.119333 0.000000 15 H 5.508947 5.186312 4.896585 2.496441 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8722474 1.1426486 1.0068464 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.2038074485 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.75D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.001304 0.001849 -0.001764 Rot= 1.000000 0.000063 0.000139 0.000155 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.980411945 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001596398 0.001797979 -0.002110149 2 6 -0.002097428 -0.003976203 0.002344138 3 6 0.000293630 0.005257366 0.001009191 4 6 0.000211907 -0.003113569 -0.001192998 5 6 0.000027181 0.000004317 0.000015042 6 6 -0.000011821 -0.000005735 0.000001083 7 7 -0.000000783 0.000009850 -0.000009282 8 6 -0.000010174 0.000005084 -0.000049510 9 1 0.000001890 0.000003716 0.000009939 10 1 0.000015697 -0.000002540 0.000011600 11 1 -0.000013679 0.000010285 -0.000005780 12 8 -0.000012622 0.000010713 -0.000010934 13 1 0.000004014 -0.000001476 -0.000000444 14 1 0.000003001 -0.000002878 -0.000008814 15 1 -0.000007211 0.000003092 -0.000003082 ------------------------------------------------------------------- Cartesian Forces: Max 0.005257366 RMS 0.001298295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003425624 RMS 0.000630093 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 16 out of 73 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= -8.22D-07 DEPred=-8.39D-07 R= 9.79D-01 Trust test= 9.79D-01 RLast= 1.42D-02 DXMaxT set to 4.68D-01 ITU= 0 1 0 Eigenvalues --- 0.00171 0.01139 0.01646 0.01794 0.02134 Eigenvalues --- 0.02273 0.02356 0.02558 0.03493 0.03621 Eigenvalues --- 0.03840 0.10996 0.12056 0.14907 0.15621 Eigenvalues --- 0.15848 0.16013 0.16787 0.22050 0.23507 Eigenvalues --- 0.24203 0.25169 0.26615 0.31963 0.34968 Eigenvalues --- 0.35117 0.35301 0.35405 0.41233 0.42968 Eigenvalues --- 0.44615 0.45552 0.45792 0.47148 0.49935 Eigenvalues --- 0.55680 0.56618 0.930881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.25658811D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98413 0.01587 Iteration 1 RMS(Cart)= 0.00043769 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000050 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58264 -0.00001 0.00000 0.00005 0.00005 2.58269 R2 1.91095 -0.00002 0.00000 -0.00002 -0.00002 1.91093 R3 1.90651 -0.00001 0.00000 -0.00001 0.00000 1.90650 R4 2.85254 0.00000 0.00000 0.00000 0.00000 2.85254 R5 2.30844 0.00001 0.00000 0.00001 0.00001 2.30845 R6 2.64534 0.00000 0.00000 0.00006 0.00005 2.64540 R7 2.64263 -0.00006 0.00000 -0.00008 -0.00008 2.64255 R8 2.52859 -0.00001 0.00000 -0.00003 -0.00003 2.52856 R9 2.05885 0.00000 0.00000 0.00000 0.00000 2.05886 R10 2.64003 0.00002 0.00000 -0.00001 -0.00001 2.64002 R11 2.62997 0.00002 0.00000 0.00005 0.00005 2.63002 R12 2.05210 0.00000 0.00000 -0.00001 -0.00001 2.05209 R13 2.52833 0.00002 0.00000 0.00000 0.00000 2.52833 R14 2.05749 0.00000 0.00000 -0.00001 -0.00001 2.05748 R15 2.05303 0.00000 0.00000 0.00001 0.00001 2.05304 A1 2.06704 0.00000 0.00000 -0.00020 -0.00021 2.06683 A2 2.12775 0.00001 -0.00001 -0.00010 -0.00011 2.12764 A3 2.07408 -0.00001 -0.00001 -0.00026 -0.00028 2.07380 A4 2.00010 0.00001 0.00000 -0.00007 -0.00007 2.00003 A5 2.14900 0.00009 0.00000 -0.00003 -0.00003 2.14898 A6 2.13289 -0.00001 0.00000 0.00009 0.00009 2.13298 A7 2.11746 -0.00001 0.00000 -0.00009 -0.00008 2.11738 A8 2.10181 0.00002 -0.00001 0.00013 0.00012 2.10193 A9 2.05742 0.00011 0.00000 -0.00002 -0.00003 2.05739 A10 2.16370 -0.00005 0.00000 0.00004 0.00004 2.16374 A11 2.09504 0.00003 0.00000 0.00002 0.00002 2.09507 A12 2.02444 0.00002 0.00000 -0.00006 -0.00006 2.02438 A13 2.06907 0.00000 0.00000 0.00000 0.00000 2.06907 A14 2.10061 0.00001 0.00000 0.00005 0.00005 2.10066 A15 2.11346 -0.00001 0.00000 -0.00006 -0.00006 2.11341 A16 2.15723 0.00003 0.00000 0.00001 0.00001 2.15724 A17 2.10099 -0.00001 0.00000 0.00004 0.00004 2.10103 A18 2.02494 -0.00002 0.00000 -0.00005 -0.00005 2.02489 A19 2.04563 -0.00001 0.00000 -0.00003 -0.00003 2.04559 A20 2.07253 -0.00006 0.00000 0.00001 0.00001 2.07254 A21 2.09602 0.00004 0.00000 0.00006 0.00006 2.09608 A22 2.11463 0.00002 0.00000 -0.00007 -0.00007 2.11456 D1 -3.06762 0.00094 0.00004 0.00134 0.00138 -3.06624 D2 0.12551 -0.00094 0.00009 0.00141 0.00150 0.12701 D3 -0.10924 0.00094 -0.00010 -0.00227 -0.00237 -0.11161 D4 3.08389 -0.00095 -0.00005 -0.00220 -0.00225 3.08164 D5 1.30900 -0.00343 0.00000 0.00000 0.00000 1.30900 D6 -1.95742 -0.00221 -0.00006 0.00020 0.00013 -1.95729 D7 -1.88360 -0.00156 -0.00005 -0.00007 -0.00012 -1.88372 D8 1.13317 -0.00034 -0.00011 0.00012 0.00001 1.13318 D9 3.05574 0.00061 -0.00005 0.00011 0.00006 3.05580 D10 -0.08262 0.00068 -0.00005 0.00023 0.00018 -0.08243 D11 0.03591 -0.00058 0.00001 -0.00010 -0.00008 0.03583 D12 -3.10245 -0.00051 0.00001 0.00003 0.00004 -3.10241 D13 -3.06471 -0.00063 0.00004 -0.00009 -0.00006 -3.06477 D14 0.07461 -0.00070 0.00004 -0.00015 -0.00011 0.07450 D15 -0.04374 0.00054 -0.00002 0.00009 0.00007 -0.04367 D16 3.09558 0.00047 -0.00002 0.00004 0.00002 3.09560 D17 -0.00677 0.00024 0.00000 0.00009 0.00009 -0.00668 D18 3.13171 0.00017 0.00000 -0.00003 -0.00003 3.13168 D19 0.00465 -0.00014 0.00000 0.00008 0.00008 0.00473 D20 3.13826 0.00002 0.00000 0.00011 0.00011 3.13836 D21 -3.12629 -0.00020 0.00000 0.00003 0.00004 -3.12625 D22 0.00732 -0.00004 0.00000 0.00006 0.00006 0.00738 D23 0.02519 -0.00022 0.00002 -0.00009 -0.00007 0.02512 D24 -3.11411 -0.00014 0.00001 -0.00003 -0.00002 -3.11412 D25 -3.12714 -0.00016 0.00001 -0.00004 -0.00003 -3.12716 D26 0.01675 -0.00008 0.00001 0.00002 0.00003 0.01678 D27 -0.01414 0.00013 -0.00001 -0.00008 -0.00009 -0.01423 D28 3.13511 -0.00002 -0.00001 -0.00011 -0.00011 3.13500 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001488 0.001800 YES RMS Displacement 0.000438 0.001200 YES Predicted change in Energy=-3.986939D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3667 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0112 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0089 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5095 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2216 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3999 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3984 -DE/DX = -0.0001 ! ! R8 R(4,7) 1.3381 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.397 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3917 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3379 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0864 -DE/DX = 0.0 ! ! A1 A(2,1,10) 118.4327 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.9108 -DE/DX = 0.0 ! ! A3 A(10,1,11) 118.836 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.5972 -DE/DX = 0.0 ! ! A5 A(1,2,12) 123.1289 -DE/DX = 0.0001 ! ! A6 A(3,2,12) 122.2054 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.3216 -DE/DX = 0.0 ! ! A8 A(2,3,8) 120.4249 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.8814 -DE/DX = 0.0001 ! ! A10 A(3,4,7) 123.9707 -DE/DX = 0.0 ! ! A11 A(3,4,13) 120.0372 -DE/DX = 0.0 ! ! A12 A(7,4,13) 115.9919 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.5487 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.3559 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.0925 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.6003 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.3778 -DE/DX = 0.0 ! ! A18 A(7,6,14) 116.0204 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.2058 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.7474 -DE/DX = -0.0001 ! ! A21 A(3,8,9) 120.093 -DE/DX = 0.0 ! ! A22 A(5,8,9) 121.1595 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -175.7616 -DE/DX = 0.0009 ! ! D2 D(10,1,2,12) 7.1912 -DE/DX = -0.0009 ! ! D3 D(11,1,2,3) -6.2591 -DE/DX = 0.0009 ! ! D4 D(11,1,2,12) 176.6937 -DE/DX = -0.0009 ! ! D5 D(1,2,3,4) 75.0002 -DE/DX = -0.0034 ! ! D6 D(1,2,3,8) -112.152 -DE/DX = -0.0022 ! ! D7 D(12,2,3,4) -107.9223 -DE/DX = -0.0016 ! ! D8 D(12,2,3,8) 64.9256 -DE/DX = -0.0003 ! ! D9 D(2,3,4,7) 175.0811 -DE/DX = 0.0006 ! ! D10 D(2,3,4,13) -4.7336 -DE/DX = 0.0007 ! ! D11 D(8,3,4,7) 2.0574 -DE/DX = -0.0006 ! ! D12 D(8,3,4,13) -177.7573 -DE/DX = -0.0005 ! ! D13 D(2,3,8,5) -175.5952 -DE/DX = -0.0006 ! ! D14 D(2,3,8,9) 4.2746 -DE/DX = -0.0007 ! ! D15 D(4,3,8,5) -2.5062 -DE/DX = 0.0005 ! ! D16 D(4,3,8,9) 177.3636 -DE/DX = 0.0005 ! ! D17 D(3,4,7,6) -0.3877 -DE/DX = 0.0002 ! ! D18 D(13,4,7,6) 179.4338 -DE/DX = 0.0002 ! ! D19 D(8,5,6,7) 0.2663 -DE/DX = -0.0001 ! ! D20 D(8,5,6,14) 179.809 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) -179.1233 -DE/DX = -0.0002 ! ! D22 D(15,5,6,14) 0.4194 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) 1.4433 -DE/DX = -0.0002 ! ! D24 D(6,5,8,9) -178.4251 -DE/DX = -0.0001 ! ! D25 D(15,5,8,3) -179.1719 -DE/DX = -0.0002 ! ! D26 D(15,5,8,9) 0.9598 -DE/DX = -0.0001 ! ! D27 D(5,6,7,4) -0.8103 -DE/DX = 0.0001 ! ! D28 D(14,6,7,4) 179.6287 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01440999 RMS(Int)= 0.00799120 Iteration 2 RMS(Cart)= 0.00017470 RMS(Int)= 0.00799046 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00799046 Iteration 1 RMS(Cart)= 0.00787065 RMS(Int)= 0.00435299 Iteration 2 RMS(Cart)= 0.00429334 RMS(Int)= 0.00486249 Iteration 3 RMS(Cart)= 0.00233967 RMS(Int)= 0.00549134 Iteration 4 RMS(Cart)= 0.00127430 RMS(Int)= 0.00590527 Iteration 5 RMS(Cart)= 0.00069383 RMS(Int)= 0.00614718 Iteration 6 RMS(Cart)= 0.00037771 RMS(Int)= 0.00628313 Iteration 7 RMS(Cart)= 0.00020560 RMS(Int)= 0.00635831 Iteration 8 RMS(Cart)= 0.00011191 RMS(Int)= 0.00639957 Iteration 9 RMS(Cart)= 0.00006091 RMS(Int)= 0.00642212 Iteration 10 RMS(Cart)= 0.00003315 RMS(Int)= 0.00643442 Iteration 11 RMS(Cart)= 0.00001804 RMS(Int)= 0.00644113 Iteration 12 RMS(Cart)= 0.00000982 RMS(Int)= 0.00644478 Iteration 13 RMS(Cart)= 0.00000535 RMS(Int)= 0.00644677 Iteration 14 RMS(Cart)= 0.00000291 RMS(Int)= 0.00644785 Iteration 15 RMS(Cart)= 0.00000158 RMS(Int)= 0.00644844 Iteration 16 RMS(Cart)= 0.00000086 RMS(Int)= 0.00644876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.168707 -0.534476 0.274577 2 6 0 0.115839 0.423080 1.207505 3 6 0 1.388313 0.183523 1.983424 4 6 0 2.640823 0.499528 1.442854 5 6 0 2.527314 -0.290189 4.045033 6 6 0 3.724491 0.016606 3.394483 7 7 0 3.792084 0.415399 2.119576 8 6 0 1.336960 -0.186673 3.331383 9 1 0 0.379696 -0.387414 3.804329 10 1 0 -0.983935 -0.409224 -0.310489 11 1 0 0.485558 -1.267843 0.046444 12 8 0 -0.646784 1.340048 1.471806 13 1 0 2.718467 0.839559 0.410670 14 1 0 4.672836 -0.050739 3.925088 15 1 0 2.531222 -0.591184 5.088406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366834 0.000000 3 C 2.420742 1.509512 0.000000 4 C 3.213642 2.537081 1.400306 0.000000 5 C 4.641611 3.791508 2.402491 2.721742 0.000000 6 C 5.019412 4.239158 2.734351 2.283945 1.396629 7 N 4.471482 3.787705 2.418764 1.338071 2.409333 8 C 3.425210 2.524637 1.398813 2.395303 1.391746 9 H 3.575126 2.733132 2.158465 3.387614 2.163252 10 H 1.011230 2.050985 3.352752 4.127822 5.595857 11 H 1.008928 2.084221 2.583277 3.117487 4.594920 12 O 2.275029 1.221589 2.396022 3.393474 4.399326 13 H 3.200355 2.753557 2.161769 1.089519 3.810704 14 H 6.082826 5.326911 3.822699 3.254744 2.162172 15 H 5.519582 4.682328 3.398136 3.806799 1.085928 6 7 8 9 10 6 C 0.000000 7 N 1.337532 0.000000 8 C 2.397000 2.803320 0.000000 9 H 3.393945 3.889383 1.086429 0.000000 10 H 6.006448 5.421769 4.324270 4.334938 0.000000 11 H 4.832169 4.250211 3.561550 3.861096 1.738976 12 O 4.955424 4.580189 3.118356 3.078708 2.519960 13 H 3.254608 2.062262 3.390027 4.300259 3.973325 14 H 1.088777 2.062252 3.391023 4.308014 7.075852 15 H 2.159323 3.378896 2.162642 2.513850 6.444960 11 12 13 14 15 11 H 0.000000 12 O 3.180401 0.000000 13 H 3.091874 3.563904 0.000000 14 H 5.835967 6.020900 4.118655 0.000000 15 H 5.483064 5.187405 4.895232 2.496378 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8783640 1.1363243 1.0101410 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.1285429471 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.77D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.019063 0.010545 -0.013642 Rot= 0.999998 0.000698 0.001104 0.001189 Ang= 0.20 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.979622053 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.002433097 0.002249442 -0.003133318 2 6 -0.006019618 -0.008176674 0.005902795 3 6 0.002314150 0.008639564 0.001295395 4 6 0.000122337 -0.003533113 -0.001708227 5 6 -0.000141632 -0.000151122 0.000045704 6 6 0.000090615 0.000060067 0.000156626 7 7 -0.000022061 0.000072390 -0.000361913 8 6 -0.000621755 -0.000898983 -0.000452890 9 1 -0.000008224 -0.000101604 0.000079724 10 1 -0.000044097 -0.000028827 -0.000024529 11 1 0.000219723 0.000251109 -0.000295120 12 8 0.001707645 0.001725291 -0.001468403 13 1 0.000032841 -0.000127727 -0.000044446 14 1 0.000011112 -0.000034947 0.000000445 15 1 -0.000074134 0.000055134 0.000008158 ------------------------------------------------------------------- Cartesian Forces: Max 0.008639564 RMS 0.002430091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004817796 RMS 0.000976680 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 17 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00171 0.01142 0.01646 0.01794 0.02134 Eigenvalues --- 0.02274 0.02356 0.02558 0.03497 0.03624 Eigenvalues --- 0.03841 0.10997 0.12057 0.14901 0.15621 Eigenvalues --- 0.15848 0.16012 0.16774 0.22048 0.23471 Eigenvalues --- 0.24199 0.25119 0.26607 0.31929 0.34968 Eigenvalues --- 0.35115 0.35301 0.35405 0.41229 0.42968 Eigenvalues --- 0.44608 0.45550 0.45787 0.47146 0.49942 Eigenvalues --- 0.55675 0.56616 0.930891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.86974027D-04 EMin= 1.71002145D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02223106 RMS(Int)= 0.00051350 Iteration 2 RMS(Cart)= 0.00060991 RMS(Int)= 0.00012966 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00012966 Iteration 1 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000261 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58294 0.00008 0.00000 -0.00004 -0.00004 2.58290 R2 1.91095 0.00005 0.00000 -0.00005 -0.00005 1.91090 R3 1.90660 0.00003 0.00000 -0.00006 -0.00006 1.90654 R4 2.85257 0.00030 0.00000 0.00210 0.00210 2.85466 R5 2.30847 -0.00009 0.00000 -0.00054 -0.00054 2.30792 R6 2.64619 -0.00017 0.00000 -0.00007 -0.00005 2.64615 R7 2.64337 -0.00027 0.00000 -0.00217 -0.00215 2.64122 R8 2.52859 -0.00011 0.00000 -0.00062 -0.00062 2.52797 R9 2.05889 0.00000 0.00000 -0.00019 -0.00019 2.05870 R10 2.63925 0.00035 0.00000 0.00002 0.00000 2.63924 R11 2.63002 -0.00008 0.00000 0.00129 0.00129 2.63131 R12 2.05211 -0.00001 0.00000 -0.00012 -0.00012 2.05199 R13 2.52757 0.00042 0.00000 0.00101 0.00099 2.52856 R14 2.05749 0.00001 0.00000 -0.00009 -0.00009 2.05740 R15 2.05305 0.00006 0.00000 0.00031 0.00031 2.05336 A1 2.06685 0.00004 0.00000 -0.00247 -0.00279 2.06406 A2 2.12770 -0.00009 0.00000 -0.00213 -0.00246 2.12524 A3 2.07373 -0.00001 0.00000 -0.00304 -0.00337 2.07036 A4 1.99891 0.00028 0.00000 -0.00042 -0.00083 1.99808 A5 2.14549 0.00084 0.00000 0.00366 0.00325 2.14874 A6 2.13432 -0.00074 0.00000 0.00144 0.00103 2.13535 A7 2.11736 0.00012 0.00000 -0.00332 -0.00363 2.11373 A8 2.10178 -0.00065 0.00000 0.00554 0.00526 2.10704 A9 2.05394 0.00077 0.00000 0.00344 0.00323 2.05717 A10 2.16537 -0.00030 0.00000 -0.00137 -0.00134 2.16403 A11 2.09427 0.00017 0.00000 0.00092 0.00090 2.09518 A12 2.02354 0.00013 0.00000 0.00045 0.00043 2.02397 A13 2.06913 -0.00004 0.00000 0.00004 0.00002 2.06915 A14 2.10058 0.00009 0.00000 0.00085 0.00086 2.10144 A15 2.11341 -0.00005 0.00000 -0.00085 -0.00084 2.11256 A16 2.15652 0.00011 0.00000 0.00053 0.00049 2.15701 A17 2.10138 -0.00006 0.00000 0.00037 0.00038 2.10176 A18 2.02522 -0.00005 0.00000 -0.00084 -0.00083 2.02439 A19 2.04579 -0.00013 0.00000 -0.00005 -0.00006 2.04572 A20 2.07421 -0.00036 0.00000 -0.00147 -0.00144 2.07276 A21 2.09525 0.00027 0.00000 0.00339 0.00338 2.09863 A22 2.11373 0.00009 0.00000 -0.00193 -0.00194 2.11179 D1 -3.09011 0.00208 0.00000 0.03650 0.03650 -3.05361 D2 0.15089 -0.00212 0.00000 -0.01536 -0.01542 0.13546 D3 -0.13550 0.00175 0.00000 -0.01121 -0.01115 -0.14665 D4 3.10550 -0.00246 0.00000 -0.06308 -0.06308 3.04242 D5 1.39626 -0.00482 0.00000 0.00000 0.00000 1.39627 D6 -1.90114 -0.00292 0.00000 0.04363 0.04362 -1.85751 D7 -1.84403 -0.00054 0.00000 0.05164 0.05163 -1.79240 D8 1.14176 0.00135 0.00000 0.09527 0.09525 1.23701 D9 3.04034 0.00086 0.00000 0.02181 0.02172 3.06206 D10 -0.09957 0.00089 0.00000 0.02345 0.02338 -0.07619 D11 0.05043 -0.00087 0.00000 -0.02088 -0.02089 0.02954 D12 -3.08948 -0.00084 0.00000 -0.01924 -0.01923 -3.10870 D13 -3.04877 -0.00095 0.00000 -0.01904 -0.01916 -3.06793 D14 0.09232 -0.00104 0.00000 -0.02175 -0.02185 0.07048 D15 -0.05745 0.00083 0.00000 0.02244 0.02247 -0.03497 D16 3.08365 0.00074 0.00000 0.01974 0.01978 3.10343 D17 -0.01264 0.00033 0.00000 0.00678 0.00675 -0.00589 D18 3.12732 0.00031 0.00000 0.00520 0.00515 3.13247 D19 0.00825 -0.00024 0.00000 -0.00308 -0.00306 0.00519 D20 3.13781 0.00005 0.00000 0.00273 0.00274 3.14055 D21 -3.12115 -0.00032 0.00000 -0.00693 -0.00693 -3.12809 D22 0.00840 -0.00002 0.00000 -0.00113 -0.00113 0.00727 D23 0.03067 -0.00034 0.00000 -0.01157 -0.01158 0.01909 D24 -3.11042 -0.00025 0.00000 -0.00883 -0.00887 -3.11929 D25 -3.12321 -0.00027 0.00000 -0.00767 -0.00766 -3.13087 D26 0.01889 -0.00018 0.00000 -0.00494 -0.00496 0.01393 D27 -0.01767 0.00025 0.00000 0.00567 0.00567 -0.01200 D28 3.13548 -0.00003 0.00000 0.00009 0.00009 3.13557 Item Value Threshold Converged? Maximum Force 0.001820 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.098413 0.001800 NO RMS Displacement 0.022381 0.001200 NO Predicted change in Energy=-1.982521D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.171307 -0.549306 0.296041 2 6 0 0.109120 0.426965 1.210608 3 6 0 1.381251 0.203955 1.994146 4 6 0 2.632177 0.512738 1.445850 5 6 0 2.528515 -0.298488 4.042681 6 6 0 3.722776 0.015258 3.390093 7 7 0 3.785914 0.421518 2.116766 8 6 0 1.334697 -0.190729 3.334129 9 1 0 0.381006 -0.405031 3.808714 10 1 0 -0.967260 -0.419532 -0.314002 11 1 0 0.490246 -1.279363 0.078696 12 8 0 -0.629045 1.377206 1.419728 13 1 0 2.706222 0.853780 0.413841 14 1 0 4.673629 -0.057446 3.915383 15 1 0 2.536236 -0.611527 5.082417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366814 0.000000 3 C 2.421033 1.510623 0.000000 4 C 3.210844 2.535450 1.400282 0.000000 5 C 4.624852 3.794784 2.401074 2.722566 0.000000 6 C 5.005574 4.240066 2.732584 2.284070 1.396628 7 N 4.462862 3.786815 2.417597 1.337744 2.410106 8 C 3.409781 2.528423 1.397676 2.396647 1.392429 9 H 3.558755 2.741586 2.159632 3.390161 2.162842 10 H 1.011205 2.049290 3.351386 4.113655 5.587109 11 H 1.008897 2.082796 2.581293 3.109438 4.563971 12 O 2.276762 1.221301 2.397450 3.373952 4.433736 13 H 3.203546 2.749900 2.162217 1.089420 3.811533 14 H 6.067534 5.327776 3.820894 3.254417 2.162365 15 H 5.499460 4.686178 3.396531 3.807597 1.085866 6 7 8 9 10 6 C 0.000000 7 N 1.338056 0.000000 8 C 2.397600 2.804512 0.000000 9 H 3.394011 3.890922 1.086592 0.000000 10 H 5.992145 5.404504 4.319747 4.337605 0.000000 11 H 4.805273 4.231803 3.534977 3.832678 1.737194 12 O 4.967453 4.570675 3.159056 3.147034 2.519619 13 H 3.254931 2.062168 3.391189 4.303068 3.955447 14 H 1.088732 2.062151 3.391768 4.307993 7.059634 15 H 2.159791 3.379935 2.162702 2.511967 6.436823 11 12 13 14 15 11 H 0.000000 12 O 3.179392 0.000000 13 H 3.094055 3.522754 0.000000 14 H 5.806371 6.033645 4.118473 0.000000 15 H 5.446954 5.233484 4.896082 2.497483 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8730919 1.1326256 1.0136189 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.0824724793 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.74D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.002203 0.002587 -0.007786 Rot= 0.999994 0.002618 0.000688 0.002302 Ang= 0.41 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.979812284 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001318459 0.001303382 -0.001957699 2 6 -0.001736609 -0.003024167 0.002001540 3 6 0.000454208 0.004486059 0.000552979 4 6 0.000032686 -0.002366109 -0.001089781 5 6 -0.000151873 -0.000032803 -0.000161968 6 6 0.000061975 -0.000019237 0.000132473 7 7 -0.000087427 -0.000121662 -0.000064513 8 6 0.000093071 -0.000099173 0.000479361 9 1 -0.000014962 0.000019105 -0.000098314 10 1 -0.000193116 0.000033690 -0.000089302 11 1 0.000109704 -0.000113075 0.000097823 12 8 0.000139966 -0.000062266 0.000111461 13 1 -0.000063099 -0.000004526 -0.000030690 14 1 -0.000018901 0.000019999 0.000086005 15 1 0.000055917 -0.000019217 0.000030623 ------------------------------------------------------------------- Cartesian Forces: Max 0.004486059 RMS 0.001068257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002769705 RMS 0.000517527 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 17 out of 73 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= -1.90D-04 DEPred=-1.98D-04 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 7.8767D-01 4.5958D-01 Trust test= 9.60D-01 RLast= 1.53D-01 DXMaxT set to 4.68D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00174 0.01129 0.01644 0.01795 0.02134 Eigenvalues --- 0.02275 0.02355 0.02575 0.03542 0.03646 Eigenvalues --- 0.03834 0.10999 0.12058 0.14870 0.15621 Eigenvalues --- 0.15866 0.16014 0.16776 0.22050 0.23469 Eigenvalues --- 0.24224 0.25103 0.26635 0.31965 0.34968 Eigenvalues --- 0.35117 0.35301 0.35407 0.41227 0.43010 Eigenvalues --- 0.44614 0.45560 0.45795 0.47137 0.49926 Eigenvalues --- 0.55683 0.56611 0.930881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.35449622D-06 EMin= 1.74262936D-03 Quartic linear search produced a step of -0.01130. Iteration 1 RMS(Cart)= 0.00681283 RMS(Int)= 0.00013923 Iteration 2 RMS(Cart)= 0.00009871 RMS(Int)= 0.00008451 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008451 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58290 0.00018 0.00000 -0.00052 -0.00052 2.58238 R2 1.91090 0.00021 0.00000 0.00015 0.00015 1.91105 R3 1.90654 0.00013 0.00000 -0.00004 -0.00004 1.90650 R4 2.85466 -0.00006 -0.00002 -0.00011 -0.00013 2.85453 R5 2.30792 -0.00012 0.00001 -0.00007 -0.00007 2.30786 R6 2.64615 -0.00022 0.00000 -0.00050 -0.00050 2.64565 R7 2.64122 0.00028 0.00002 0.00067 0.00069 2.64191 R8 2.52797 0.00006 0.00001 0.00012 0.00013 2.52810 R9 2.05870 0.00002 0.00000 -0.00004 -0.00004 2.05867 R10 2.63924 -0.00001 0.00000 -0.00004 -0.00004 2.63920 R11 2.63131 -0.00016 -0.00001 -0.00038 -0.00039 2.63092 R12 2.05199 0.00003 0.00000 0.00010 0.00010 2.05209 R13 2.52856 0.00020 -0.00001 0.00029 0.00028 2.52884 R14 2.05740 0.00002 0.00000 0.00008 0.00008 2.05748 R15 2.05336 -0.00003 0.00000 -0.00006 -0.00006 2.05330 A1 2.06406 0.00003 0.00003 0.00338 0.00302 2.06708 A2 2.12524 -0.00009 0.00003 0.00256 0.00220 2.12744 A3 2.07036 0.00008 0.00004 0.00451 0.00415 2.07451 A4 1.99808 0.00018 0.00001 0.00037 0.00038 1.99845 A5 2.14874 0.00015 -0.00004 0.00049 0.00046 2.14920 A6 2.13535 -0.00027 -0.00001 -0.00067 -0.00068 2.13467 A7 2.11373 0.00001 0.00004 0.00036 0.00041 2.11414 A8 2.10704 -0.00010 -0.00006 -0.00067 -0.00073 2.10632 A9 2.05717 0.00018 -0.00004 0.00053 0.00049 2.05767 A10 2.16403 -0.00019 0.00002 -0.00074 -0.00073 2.16330 A11 2.09518 0.00003 -0.00001 -0.00026 -0.00027 2.09491 A12 2.02397 0.00016 0.00000 0.00101 0.00100 2.02498 A13 2.06915 -0.00001 0.00000 -0.00010 -0.00010 2.06905 A14 2.10144 -0.00005 -0.00001 -0.00033 -0.00034 2.10110 A15 2.11256 0.00006 0.00001 0.00043 0.00044 2.11300 A16 2.15701 -0.00001 -0.00001 -0.00008 -0.00009 2.15693 A17 2.10176 -0.00007 0.00000 -0.00044 -0.00044 2.10132 A18 2.02439 0.00008 0.00001 0.00052 0.00052 2.02492 A19 2.04572 0.00009 0.00000 0.00051 0.00051 2.04623 A20 2.07276 -0.00005 0.00002 -0.00009 -0.00007 2.07269 A21 2.09863 -0.00008 -0.00004 -0.00053 -0.00057 2.09807 A22 2.11179 0.00012 0.00002 0.00062 0.00064 2.11242 D1 -3.05361 0.00072 -0.00041 -0.01871 -0.01915 -3.07276 D2 0.13546 -0.00077 0.00017 -0.02300 -0.02286 0.11261 D3 -0.14665 0.00081 0.00013 0.03317 0.03333 -0.11332 D4 3.04242 -0.00068 0.00071 0.02888 0.02962 3.07205 D5 1.39627 -0.00277 0.00000 0.00000 0.00000 1.39626 D6 -1.85751 -0.00175 -0.00049 0.00238 0.00188 -1.85563 D7 -1.79240 -0.00128 -0.00058 0.00429 0.00370 -1.78870 D8 1.23701 -0.00026 -0.00108 0.00666 0.00559 1.24259 D9 3.06206 0.00053 -0.00025 0.00214 0.00189 3.06395 D10 -0.07619 0.00055 -0.00026 0.00071 0.00044 -0.07574 D11 0.02954 -0.00045 0.00024 -0.00010 0.00014 0.02968 D12 -3.10870 -0.00043 0.00022 -0.00153 -0.00131 -3.11002 D13 -3.06793 -0.00055 0.00022 -0.00185 -0.00163 -3.06956 D14 0.07048 -0.00059 0.00025 -0.00166 -0.00141 0.06906 D15 -0.03497 0.00043 -0.00025 0.00045 0.00019 -0.03478 D16 3.10343 0.00039 -0.00022 0.00063 0.00041 3.10384 D17 -0.00589 0.00016 -0.00008 -0.00072 -0.00079 -0.00669 D18 3.13247 0.00014 -0.00006 0.00066 0.00060 3.13308 D19 0.00519 -0.00014 0.00003 -0.00086 -0.00083 0.00436 D20 3.14055 -0.00001 -0.00003 -0.00114 -0.00117 3.13938 D21 -3.12809 -0.00018 0.00008 -0.00062 -0.00055 -3.12863 D22 0.00727 -0.00005 0.00001 -0.00090 -0.00089 0.00638 D23 0.01909 -0.00017 0.00013 -0.00002 0.00011 0.01920 D24 -3.11929 -0.00013 0.00010 -0.00021 -0.00011 -3.11940 D25 -3.13087 -0.00013 0.00009 -0.00027 -0.00018 -3.13105 D26 0.01393 -0.00008 0.00006 -0.00045 -0.00040 0.01354 D27 -0.01200 0.00014 -0.00006 0.00121 0.00114 -0.01086 D28 3.13557 0.00002 0.00000 0.00148 0.00148 3.13705 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.026976 0.001800 NO RMS Displacement 0.006807 0.001200 NO Predicted change in Energy=-3.696442D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.167513 -0.545018 0.291933 2 6 0 0.111439 0.429844 1.208041 3 6 0 1.383153 0.207216 1.992231 4 6 0 2.634168 0.517983 1.445935 5 6 0 2.527801 -0.301111 4.040877 6 6 0 3.722636 0.015233 3.390649 7 7 0 3.787006 0.424662 2.118244 8 6 0 1.334991 -0.191673 3.331292 9 1 0 0.380518 -0.407825 3.803385 10 1 0 -0.972558 -0.425562 -0.308344 11 1 0 0.481859 -1.291046 0.092971 12 8 0 -0.625517 1.381242 1.415947 13 1 0 2.708735 0.860943 0.414621 14 1 0 4.672631 -0.057764 3.917535 15 1 0 2.534828 -0.617125 5.079773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366537 0.000000 3 C 2.421040 1.510554 0.000000 4 C 3.211091 2.535454 1.400019 0.000000 5 C 4.623721 3.794478 2.401160 2.723225 0.000000 6 C 5.004916 4.239862 2.732327 2.284608 1.396604 7 N 4.462501 3.786594 2.416955 1.337813 2.410158 8 C 3.408824 2.528153 1.398041 2.397091 1.392222 9 H 3.556607 2.740420 2.159591 3.390226 2.163010 10 H 1.011286 2.050901 3.352974 4.120224 5.584240 11 H 1.008875 2.083760 2.581533 3.120182 4.555416 12 O 2.276764 1.221265 2.396914 3.372190 4.434410 13 H 3.203839 2.749784 2.161800 1.089399 3.812196 14 H 6.067075 5.327625 3.820690 3.255092 2.162112 15 H 5.498296 4.686072 3.396883 3.808296 1.085918 6 7 8 9 10 6 C 0.000000 7 N 1.338203 0.000000 8 C 2.397328 2.804235 0.000000 9 H 3.393978 3.890616 1.086560 0.000000 10 H 5.993472 5.409683 4.315837 4.328677 0.000000 11 H 4.804548 4.239031 3.524654 3.815432 1.739381 12 O 4.967078 4.569315 3.160096 3.148448 2.521539 13 H 3.255758 2.062848 3.391481 4.302800 3.966068 14 H 1.088773 2.062647 3.391379 4.307877 7.061267 15 H 2.159608 3.379930 2.162823 2.512772 6.431972 11 12 13 14 15 11 H 0.000000 12 O 3.180829 0.000000 13 H 3.113438 3.520029 0.000000 14 H 5.806104 6.033163 4.119625 0.000000 15 H 5.434800 5.234967 4.896792 2.496775 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8726008 1.1324511 1.0140780 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.0877391486 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.75D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.005792 0.007412 -0.005393 Rot= 1.000000 -0.000505 0.000427 0.000020 Ang= -0.08 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.979814824 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001302484 0.001317402 -0.001688280 2 6 -0.001711099 -0.003043171 0.001888171 3 6 0.000234787 0.004181556 0.000780469 4 6 0.000142369 -0.002513508 -0.000973923 5 6 -0.000064220 0.000003539 -0.000021852 6 6 0.000020515 0.000041389 -0.000062516 7 7 0.000044343 -0.000010663 0.000039641 8 6 0.000021298 -0.000031490 0.000082634 9 1 -0.000010651 0.000000047 -0.000031359 10 1 0.000035210 -0.000002910 -0.000023540 11 1 -0.000009902 0.000004478 -0.000033580 12 8 -0.000032543 0.000054774 0.000042786 13 1 0.000015621 0.000013087 0.000006741 14 1 -0.000005071 -0.000007300 -0.000010025 15 1 0.000016860 -0.000007230 0.000004632 ------------------------------------------------------------------- Cartesian Forces: Max 0.004181556 RMS 0.001027468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002749158 RMS 0.000505959 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 17 out of 73 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= -2.54D-06 DEPred=-3.70D-06 R= 6.87D-01 TightC=F SS= 1.41D+00 RLast= 5.46D-02 DXNew= 7.8767D-01 1.6382D-01 Trust test= 6.87D-01 RLast= 5.46D-02 DXMaxT set to 4.68D-01 ITU= 1 1 0 Eigenvalues --- 0.00233 0.01121 0.01644 0.01793 0.02135 Eigenvalues --- 0.02274 0.02353 0.02561 0.03539 0.03646 Eigenvalues --- 0.03852 0.11054 0.12053 0.14747 0.15461 Eigenvalues --- 0.15815 0.16017 0.16772 0.22046 0.23336 Eigenvalues --- 0.24340 0.24829 0.26573 0.31960 0.34972 Eigenvalues --- 0.35116 0.35294 0.35401 0.41150 0.42803 Eigenvalues --- 0.44643 0.45414 0.45820 0.47118 0.49752 Eigenvalues --- 0.55690 0.56708 0.932091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.96391219D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.78987 0.21013 Iteration 1 RMS(Cart)= 0.00169507 RMS(Int)= 0.00001377 Iteration 2 RMS(Cart)= 0.00000697 RMS(Int)= 0.00001144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001144 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58238 -0.00004 0.00011 0.00004 0.00015 2.58253 R2 1.91105 -0.00002 -0.00003 0.00007 0.00004 1.91109 R3 1.90650 0.00000 0.00001 0.00006 0.00007 1.90657 R4 2.85453 0.00001 0.00003 -0.00007 -0.00004 2.85449 R5 2.30786 0.00007 0.00001 0.00003 0.00005 2.30791 R6 2.64565 -0.00002 0.00010 -0.00013 -0.00002 2.64563 R7 2.64191 0.00000 -0.00014 0.00021 0.00007 2.64198 R8 2.52810 0.00001 -0.00003 0.00004 0.00002 2.52812 R9 2.05867 0.00000 0.00001 0.00003 0.00004 2.05870 R10 2.63920 0.00006 0.00001 0.00006 0.00007 2.63927 R11 2.63092 -0.00003 0.00008 -0.00014 -0.00006 2.63086 R12 2.05209 0.00001 -0.00002 0.00004 0.00001 2.05210 R13 2.52884 -0.00004 -0.00006 -0.00002 -0.00007 2.52876 R14 2.05748 -0.00001 -0.00002 0.00000 -0.00002 2.05746 R15 2.05330 0.00000 0.00001 -0.00003 -0.00002 2.05328 A1 2.06708 0.00001 -0.00064 -0.00008 -0.00066 2.06642 A2 2.12744 0.00002 -0.00046 -0.00022 -0.00063 2.12681 A3 2.07451 -0.00003 -0.00087 -0.00024 -0.00106 2.07345 A4 1.99845 0.00003 -0.00008 0.00018 0.00010 1.99856 A5 2.14920 0.00009 -0.00010 0.00012 0.00003 2.14923 A6 2.13467 -0.00006 0.00014 -0.00033 -0.00018 2.13448 A7 2.11414 0.00001 -0.00009 0.00008 -0.00001 2.11413 A8 2.10632 0.00000 0.00015 -0.00014 0.00002 2.10633 A9 2.05767 0.00008 -0.00010 0.00010 0.00000 2.05766 A10 2.16330 -0.00002 0.00015 -0.00006 0.00009 2.16339 A11 2.09491 0.00003 0.00006 0.00002 0.00007 2.09498 A12 2.02498 -0.00001 -0.00021 0.00004 -0.00017 2.02481 A13 2.06905 0.00001 0.00002 0.00002 0.00005 2.06909 A14 2.10110 -0.00002 0.00007 -0.00018 -0.00011 2.10099 A15 2.11300 0.00001 -0.00009 0.00016 0.00006 2.11307 A16 2.15693 0.00004 0.00002 0.00003 0.00005 2.15698 A17 2.10132 -0.00001 0.00009 -0.00011 -0.00002 2.10131 A18 2.02492 -0.00002 -0.00011 0.00008 -0.00003 2.02489 A19 2.04623 -0.00003 -0.00011 0.00000 -0.00011 2.04612 A20 2.07269 -0.00006 0.00002 -0.00009 -0.00008 2.07262 A21 2.09807 0.00000 0.00012 -0.00030 -0.00018 2.09789 A22 2.11242 0.00007 -0.00013 0.00039 0.00026 2.11268 D1 -3.07276 0.00078 0.00402 0.00165 0.00568 -3.06709 D2 0.11261 -0.00073 0.00480 0.00219 0.00700 0.11961 D3 -0.11332 0.00074 -0.00700 -0.00178 -0.00879 -0.12211 D4 3.07205 -0.00076 -0.00623 -0.00124 -0.00747 3.06458 D5 1.39626 -0.00275 0.00000 0.00000 0.00000 1.39626 D6 -1.85563 -0.00177 -0.00040 0.00047 0.00008 -1.85555 D7 -1.78870 -0.00126 -0.00078 -0.00053 -0.00131 -1.79000 D8 1.24259 -0.00028 -0.00117 -0.00005 -0.00123 1.24136 D9 3.06395 0.00048 -0.00040 0.00032 -0.00008 3.06387 D10 -0.07574 0.00054 -0.00009 0.00038 0.00029 -0.07546 D11 0.02968 -0.00047 -0.00003 -0.00013 -0.00016 0.02952 D12 -3.11002 -0.00040 0.00028 -0.00007 0.00021 -3.10981 D13 -3.06956 -0.00050 0.00034 -0.00023 0.00011 -3.06945 D14 0.06906 -0.00056 0.00030 -0.00020 0.00010 0.06916 D15 -0.03478 0.00044 -0.00004 0.00022 0.00018 -0.03460 D16 3.10384 0.00039 -0.00009 0.00026 0.00017 3.10401 D17 -0.00669 0.00019 0.00017 -0.00018 -0.00001 -0.00670 D18 3.13308 0.00013 -0.00013 -0.00023 -0.00036 3.13271 D19 0.00436 -0.00011 0.00017 -0.00029 -0.00012 0.00424 D20 3.13938 0.00002 0.00025 -0.00016 0.00009 3.13946 D21 -3.12863 -0.00017 0.00011 -0.00029 -0.00018 -3.12881 D22 0.00638 -0.00003 0.00019 -0.00016 0.00002 0.00640 D23 0.01920 -0.00018 -0.00002 -0.00003 -0.00006 0.01914 D24 -3.11940 -0.00012 0.00002 -0.00007 -0.00004 -3.11944 D25 -3.13105 -0.00012 0.00004 -0.00003 0.00001 -3.13105 D26 0.01354 -0.00007 0.00008 -0.00007 0.00002 0.01356 D27 -0.01086 0.00011 -0.00024 0.00039 0.00015 -0.01071 D28 3.13705 -0.00002 -0.00031 0.00026 -0.00005 3.13700 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.006501 0.001800 NO RMS Displacement 0.001696 0.001200 NO Predicted change in Energy=-3.222476D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.168665 -0.546297 0.293245 2 6 0 0.110930 0.429103 1.208704 3 6 0 1.382783 0.206679 1.992683 4 6 0 2.633712 0.516744 1.445825 5 6 0 2.527909 -0.300485 4.041291 6 6 0 3.722634 0.015268 3.390495 7 7 0 3.786777 0.423703 2.117801 8 6 0 1.334909 -0.191384 3.332037 9 1 0 0.380446 -0.407079 3.804333 10 1 0 -0.971118 -0.424004 -0.309957 11 1 0 0.483944 -1.288260 0.089531 12 8 0 -0.626282 1.380200 1.417233 13 1 0 2.708129 0.859248 0.414330 14 1 0 4.672757 -0.057586 3.917148 15 1 0 2.535312 -0.615849 5.080390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366617 0.000000 3 C 2.421167 1.510532 0.000000 4 C 3.211201 2.535417 1.400006 0.000000 5 C 4.623828 3.794422 2.401109 2.723142 0.000000 6 C 5.005049 4.239797 2.732292 2.284506 1.396640 7 N 4.462670 3.786600 2.417012 1.337822 2.410189 8 C 3.408952 2.528176 1.398076 2.397109 1.392191 9 H 3.556493 2.740279 2.159503 3.390165 2.163125 10 H 1.011306 2.050598 3.352724 4.118565 5.584963 11 H 1.008913 2.083512 2.581616 3.117543 4.557401 12 O 2.276873 1.221291 2.396797 3.372527 4.433882 13 H 3.204085 2.749818 2.161849 1.089417 3.812127 14 H 6.067197 5.327551 3.820646 3.254996 2.162125 15 H 5.498462 4.686097 3.396882 3.808216 1.085926 6 7 8 9 10 6 C 0.000000 7 N 1.338164 0.000000 8 C 2.397364 2.804347 0.000000 9 H 3.394092 3.890718 1.086548 0.000000 10 H 5.993131 5.408344 4.316943 4.330635 0.000000 11 H 4.804651 4.237146 3.527198 3.819286 1.738888 12 O 4.966878 4.569549 3.159529 3.147398 2.521359 13 H 3.255623 2.062764 3.391545 4.302769 3.963355 14 H 1.088763 2.062583 3.391385 4.307994 7.060879 15 H 2.159581 3.379907 2.162840 2.513037 6.433327 11 12 13 14 15 11 H 0.000000 12 O 3.180577 0.000000 13 H 3.108743 3.520725 0.000000 14 H 5.806150 6.032961 4.119476 0.000000 15 H 5.437731 5.234368 4.896723 2.496690 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8724863 1.1325572 1.0140158 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.0881323325 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.75D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.001599 -0.001899 0.001568 Rot= 1.000000 0.000137 -0.000127 0.000005 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.979815191 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001317556 0.001314840 -0.001774933 2 6 -0.001744503 -0.002995897 0.001975906 3 6 0.000259868 0.004161323 0.000777092 4 6 0.000142752 -0.002480958 -0.000994751 5 6 -0.000041972 -0.000001101 -0.000005831 6 6 0.000017946 0.000010762 -0.000039278 7 7 0.000024421 -0.000002316 0.000035890 8 6 0.000013348 -0.000009751 0.000037443 9 1 -0.000004127 -0.000003516 -0.000011659 10 1 -0.000000435 0.000000315 -0.000006641 11 1 0.000004646 0.000002921 -0.000004626 12 8 -0.000002633 0.000012924 0.000005687 13 1 0.000005325 -0.000000210 0.000005505 14 1 -0.000001646 -0.000005274 -0.000000192 15 1 0.000009452 -0.000004062 0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.004161323 RMS 0.001029554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002754838 RMS 0.000506691 Search for a local minimum. Step number 4 out of a maximum of 75 on scan point 17 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.67D-07 DEPred=-3.22D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.48D-02 DXMaxT set to 4.68D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00213 0.01130 0.01648 0.01791 0.02134 Eigenvalues --- 0.02273 0.02355 0.02581 0.03535 0.03644 Eigenvalues --- 0.03854 0.11005 0.12070 0.14335 0.15209 Eigenvalues --- 0.15803 0.16001 0.16784 0.22031 0.23217 Eigenvalues --- 0.24025 0.24770 0.26563 0.31983 0.34966 Eigenvalues --- 0.35128 0.35294 0.35398 0.40850 0.42443 Eigenvalues --- 0.44569 0.45381 0.45761 0.47116 0.49711 Eigenvalues --- 0.55561 0.56606 0.931171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.36169770D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18065 -0.17239 -0.00826 Iteration 1 RMS(Cart)= 0.00030154 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000164 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58253 -0.00001 0.00002 -0.00003 -0.00001 2.58252 R2 1.91109 0.00000 0.00001 0.00000 0.00001 1.91110 R3 1.90657 0.00000 0.00001 0.00001 0.00002 1.90659 R4 2.85449 0.00001 -0.00001 0.00004 0.00003 2.85452 R5 2.30791 0.00001 0.00001 0.00001 0.00001 2.30792 R6 2.64563 -0.00003 -0.00001 -0.00004 -0.00005 2.64558 R7 2.64198 -0.00001 0.00002 0.00004 0.00005 2.64203 R8 2.52812 0.00002 0.00000 0.00004 0.00005 2.52816 R9 2.05870 0.00000 0.00001 -0.00001 -0.00001 2.05869 R10 2.63927 0.00004 0.00001 0.00005 0.00006 2.63933 R11 2.63086 -0.00002 -0.00001 -0.00004 -0.00006 2.63080 R12 2.05210 0.00000 0.00000 0.00000 0.00000 2.05211 R13 2.52876 -0.00001 -0.00001 -0.00005 -0.00006 2.52870 R14 2.05746 0.00000 0.00000 0.00000 0.00000 2.05746 R15 2.05328 0.00000 0.00000 0.00000 -0.00001 2.05327 A1 2.06642 0.00001 -0.00009 0.00007 -0.00003 2.06639 A2 2.12681 -0.00001 -0.00010 -0.00007 -0.00017 2.12664 A3 2.07345 0.00000 -0.00016 0.00001 -0.00016 2.07329 A4 1.99856 0.00003 0.00002 0.00004 0.00006 1.99862 A5 2.14923 0.00006 0.00001 0.00000 0.00001 2.14924 A6 2.13448 -0.00003 -0.00004 -0.00004 -0.00008 2.13441 A7 2.11413 0.00001 0.00000 0.00007 0.00007 2.11419 A8 2.10633 -0.00001 0.00000 -0.00009 -0.00009 2.10624 A9 2.05766 0.00009 0.00000 0.00001 0.00001 2.05767 A10 2.16339 -0.00004 0.00001 0.00001 0.00002 2.16341 A11 2.09498 0.00002 0.00001 0.00003 0.00004 2.09502 A12 2.02481 0.00001 -0.00002 -0.00003 -0.00006 2.02475 A13 2.06909 0.00000 0.00001 0.00000 0.00001 2.06910 A14 2.10099 -0.00001 -0.00002 -0.00006 -0.00008 2.10092 A15 2.11307 0.00001 0.00002 0.00005 0.00007 2.11314 A16 2.15698 0.00002 0.00001 0.00001 0.00002 2.15700 A17 2.10131 -0.00001 -0.00001 -0.00002 -0.00003 2.10128 A18 2.02489 -0.00001 0.00000 0.00001 0.00001 2.02489 A19 2.04612 -0.00001 -0.00002 -0.00002 -0.00004 2.04609 A20 2.07262 -0.00005 -0.00001 -0.00001 -0.00003 2.07259 A21 2.09789 0.00001 -0.00004 -0.00005 -0.00009 2.09780 A22 2.11268 0.00004 0.00005 0.00007 0.00012 2.11280 D1 -3.06709 0.00076 0.00087 -0.00008 0.00078 -3.06631 D2 0.11961 -0.00076 0.00108 -0.00013 0.00094 0.12055 D3 -0.12211 0.00075 -0.00131 -0.00002 -0.00133 -0.12345 D4 3.06458 -0.00076 -0.00110 -0.00007 -0.00118 3.06341 D5 1.39626 -0.00275 0.00000 0.00000 0.00000 1.39626 D6 -1.85555 -0.00178 0.00003 -0.00017 -0.00014 -1.85570 D7 -1.79000 -0.00125 -0.00021 0.00005 -0.00015 -1.79016 D8 1.24136 -0.00027 -0.00018 -0.00012 -0.00030 1.24107 D9 3.06387 0.00048 0.00000 -0.00018 -0.00018 3.06369 D10 -0.07546 0.00054 0.00006 -0.00022 -0.00017 -0.07562 D11 0.02952 -0.00046 -0.00003 -0.00001 -0.00003 0.02949 D12 -3.10981 -0.00041 0.00003 -0.00005 -0.00002 -3.10983 D13 -3.06945 -0.00051 0.00001 0.00014 0.00015 -3.06930 D14 0.06916 -0.00056 0.00001 0.00018 0.00019 0.06935 D15 -0.03460 0.00044 0.00003 -0.00002 0.00002 -0.03458 D16 3.10401 0.00038 0.00003 0.00002 0.00006 3.10407 D17 -0.00670 0.00019 -0.00001 0.00006 0.00005 -0.00665 D18 3.13271 0.00014 -0.00006 0.00010 0.00004 3.13275 D19 0.00424 -0.00011 -0.00003 0.00006 0.00004 0.00428 D20 3.13946 0.00002 0.00001 0.00005 0.00006 3.13952 D21 -3.12881 -0.00016 -0.00004 0.00002 -0.00002 -3.12883 D22 0.00640 -0.00003 0.00000 0.00000 0.00000 0.00641 D23 0.01914 -0.00018 -0.00001 -0.00001 -0.00002 0.01912 D24 -3.11944 -0.00012 -0.00001 -0.00005 -0.00006 -3.11950 D25 -3.13105 -0.00012 0.00000 0.00004 0.00004 -3.13101 D26 0.01356 -0.00007 0.00000 0.00000 0.00000 0.01355 D27 -0.01071 0.00011 0.00004 -0.00009 -0.00005 -0.01076 D28 3.13700 -0.00002 0.00000 -0.00007 -0.00007 3.13693 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001228 0.001800 YES RMS Displacement 0.000301 0.001200 YES Predicted change in Energy=-1.984987D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3666 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0113 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0089 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5105 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2213 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3981 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3378 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3966 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3922 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3382 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0865 -DE/DX = 0.0 ! ! A1 A(2,1,10) 118.3971 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.8573 -DE/DX = 0.0 ! ! A3 A(10,1,11) 118.8 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.5089 -DE/DX = 0.0 ! ! A5 A(1,2,12) 123.1416 -DE/DX = 0.0001 ! ! A6 A(3,2,12) 122.297 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.1306 -DE/DX = 0.0 ! ! A8 A(2,3,8) 120.684 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.8955 -DE/DX = 0.0001 ! ! A10 A(3,4,7) 123.9533 -DE/DX = 0.0 ! ! A11 A(3,4,13) 120.0336 -DE/DX = 0.0 ! ! A12 A(7,4,13) 116.0129 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.5502 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.3781 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.0699 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.5857 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.396 -DE/DX = 0.0 ! ! A18 A(7,6,14) 116.0174 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.2342 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.7522 -DE/DX = 0.0 ! ! A21 A(3,8,9) 120.2 -DE/DX = 0.0 ! ! A22 A(5,8,9) 121.0475 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -175.7312 -DE/DX = 0.0008 ! ! D2 D(10,1,2,12) 6.8529 -DE/DX = -0.0008 ! ! D3 D(11,1,2,3) -6.9966 -DE/DX = 0.0008 ! ! D4 D(11,1,2,12) 175.5875 -DE/DX = -0.0008 ! ! D5 D(1,2,3,4) 80.0 -DE/DX = -0.0028 ! ! D6 D(1,2,3,8) -106.3153 -DE/DX = -0.0018 ! ! D7 D(12,2,3,4) -102.5597 -DE/DX = -0.0013 ! ! D8 D(12,2,3,8) 71.1249 -DE/DX = -0.0003 ! ! D9 D(2,3,4,7) 175.5469 -DE/DX = 0.0005 ! ! D10 D(2,3,4,13) -4.3233 -DE/DX = 0.0005 ! ! D11 D(8,3,4,7) 1.6915 -DE/DX = -0.0005 ! ! D12 D(8,3,4,13) -178.1787 -DE/DX = -0.0004 ! ! D13 D(2,3,8,5) -175.8665 -DE/DX = -0.0005 ! ! D14 D(2,3,8,9) 3.9626 -DE/DX = -0.0006 ! ! D15 D(4,3,8,5) -1.9823 -DE/DX = 0.0004 ! ! D16 D(4,3,8,9) 177.8468 -DE/DX = 0.0004 ! ! D17 D(3,4,7,6) -0.3836 -DE/DX = 0.0002 ! ! D18 D(13,4,7,6) 179.4913 -DE/DX = 0.0001 ! ! D19 D(8,5,6,7) 0.2432 -DE/DX = -0.0001 ! ! D20 D(8,5,6,14) 179.8779 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) -179.2678 -DE/DX = -0.0002 ! ! D22 D(15,5,6,14) 0.3669 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) 1.0968 -DE/DX = -0.0002 ! ! D24 D(6,5,8,9) -178.7308 -DE/DX = -0.0001 ! ! D25 D(15,5,8,3) -179.3958 -DE/DX = -0.0001 ! ! D26 D(15,5,8,9) 0.7767 -DE/DX = -0.0001 ! ! D27 D(5,6,7,4) -0.6135 -DE/DX = 0.0001 ! ! D28 D(14,6,7,4) 179.7371 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01453882 RMS(Int)= 0.00799125 Iteration 2 RMS(Cart)= 0.00017410 RMS(Int)= 0.00799050 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00799050 Iteration 1 RMS(Cart)= 0.00793736 RMS(Int)= 0.00435283 Iteration 2 RMS(Cart)= 0.00432871 RMS(Int)= 0.00486234 Iteration 3 RMS(Cart)= 0.00235870 RMS(Int)= 0.00549117 Iteration 4 RMS(Cart)= 0.00128462 RMS(Int)= 0.00590510 Iteration 5 RMS(Cart)= 0.00069945 RMS(Int)= 0.00614702 Iteration 6 RMS(Cart)= 0.00038078 RMS(Int)= 0.00628298 Iteration 7 RMS(Cart)= 0.00020728 RMS(Int)= 0.00635817 Iteration 8 RMS(Cart)= 0.00011283 RMS(Int)= 0.00639944 Iteration 9 RMS(Cart)= 0.00006141 RMS(Int)= 0.00642199 Iteration 10 RMS(Cart)= 0.00003343 RMS(Int)= 0.00643430 Iteration 11 RMS(Cart)= 0.00001819 RMS(Int)= 0.00644100 Iteration 12 RMS(Cart)= 0.00000990 RMS(Int)= 0.00644466 Iteration 13 RMS(Cart)= 0.00000539 RMS(Int)= 0.00644665 Iteration 14 RMS(Cart)= 0.00000293 RMS(Int)= 0.00644773 Iteration 15 RMS(Cart)= 0.00000160 RMS(Int)= 0.00644832 Iteration 16 RMS(Cart)= 0.00000087 RMS(Int)= 0.00644864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.191828 -0.559296 0.313788 2 6 0 0.129808 0.442001 1.186687 3 6 0 1.396156 0.202000 1.974432 4 6 0 2.650233 0.536696 1.448783 5 6 0 2.524605 -0.310455 4.032589 6 6 0 3.723530 0.020649 3.398074 7 7 0 3.797016 0.445792 2.131790 8 6 0 1.338476 -0.203264 3.311678 9 1 0 0.380719 -0.427728 3.773107 10 1 0 -1.003877 -0.439866 -0.277050 11 1 0 0.439721 -1.322720 0.123119 12 8 0 -0.594865 1.403616 1.390992 13 1 0 2.732668 0.897093 0.424000 14 1 0 4.668569 -0.049782 3.934126 15 1 0 2.523244 -0.634737 5.068974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366747 0.000000 3 C 2.420538 1.510557 0.000000 4 C 3.250650 2.535785 1.400370 0.000000 5 C 4.611986 3.794786 2.402502 2.722040 0.000000 6 C 5.017887 4.240591 2.734285 2.284295 1.396303 7 N 4.497356 3.787037 2.418331 1.337862 2.409144 8 C 3.384661 2.528405 1.398497 2.395543 1.392159 9 H 3.508847 2.740247 2.159375 3.388700 2.162713 10 H 1.011323 2.050721 3.352808 4.157486 5.571348 11 H 1.008973 2.083618 2.582034 3.178235 4.544818 12 O 2.275046 1.221309 2.397592 3.359397 4.432512 13 H 3.268928 2.750215 2.161771 1.089431 3.810954 14 H 6.081934 5.328286 3.822628 3.254930 2.161997 15 H 5.476232 4.686156 3.398036 3.807121 1.085935 6 7 8 9 10 6 C 0.000000 7 N 1.337767 0.000000 8 C 2.397100 2.803182 0.000000 9 H 3.393535 3.889478 1.086553 0.000000 10 H 6.005580 5.443847 4.292035 4.280306 0.000000 11 H 4.828392 4.293463 3.496834 3.758577 1.738833 12 O 4.958781 4.555747 3.163685 3.159122 2.519541 13 H 3.255007 2.062294 3.390168 4.301549 4.029975 14 H 1.088766 2.062429 3.391242 4.307485 7.075508 15 H 2.159196 3.378918 2.162854 2.512477 6.407693 11 12 13 14 15 11 H 0.000000 12 O 3.179746 0.000000 13 H 3.205574 3.502016 0.000000 14 H 5.833293 6.023590 4.118892 0.000000 15 H 5.410718 5.234982 4.895523 2.496492 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8781295 1.1272823 1.0166985 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.0254103295 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.76D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.020134 0.008842 -0.014460 Rot= 0.999999 0.000701 0.001179 0.001047 Ang= 0.20 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.979163571 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.002127478 0.001664466 -0.002783830 2 6 -0.005672068 -0.006844600 0.005794060 3 6 0.002159383 0.007436790 0.000926518 4 6 0.000137541 -0.002886606 -0.001411860 5 6 -0.000143463 -0.000138340 0.000027593 6 6 0.000084034 0.000071813 0.000130189 7 7 -0.000005197 0.000064701 -0.000330560 8 6 -0.000580345 -0.000936582 -0.000454419 9 1 -0.000013608 -0.000111884 0.000045906 10 1 -0.000041782 -0.000029862 -0.000017957 11 1 0.000197590 0.000218699 -0.000306243 12 8 0.001767767 0.001576794 -0.001606431 13 1 0.000039816 -0.000099442 -0.000024657 14 1 0.000008347 -0.000037816 0.000002994 15 1 -0.000065492 0.000051870 0.000008696 ------------------------------------------------------------------- Cartesian Forces: Max 0.007436790 RMS 0.002154194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004042162 RMS 0.000851412 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 18 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00213 0.01132 0.01647 0.01791 0.02134 Eigenvalues --- 0.02273 0.02355 0.02580 0.03536 0.03648 Eigenvalues --- 0.03855 0.11006 0.12071 0.14337 0.15206 Eigenvalues --- 0.15803 0.16001 0.16773 0.22029 0.23178 Eigenvalues --- 0.24017 0.24744 0.26553 0.31950 0.34966 Eigenvalues --- 0.35126 0.35293 0.35398 0.40846 0.42443 Eigenvalues --- 0.44562 0.45378 0.45757 0.47115 0.49717 Eigenvalues --- 0.55555 0.56604 0.931181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.92094439D-04 EMin= 2.13174058D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02514127 RMS(Int)= 0.00052858 Iteration 2 RMS(Cart)= 0.00061007 RMS(Int)= 0.00011818 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00011818 Iteration 1 RMS(Cart)= 0.00000558 RMS(Int)= 0.00000304 Iteration 2 RMS(Cart)= 0.00000304 RMS(Int)= 0.00000340 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000384 Iteration 4 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58278 0.00010 0.00000 -0.00052 -0.00052 2.58226 R2 1.91112 0.00004 0.00000 0.00008 0.00008 1.91121 R3 1.90668 0.00002 0.00000 -0.00009 -0.00009 1.90659 R4 2.85454 0.00025 0.00000 0.00161 0.00161 2.85615 R5 2.30794 -0.00008 0.00000 -0.00048 -0.00048 2.30746 R6 2.64632 -0.00015 0.00000 -0.00050 -0.00047 2.64584 R7 2.64278 -0.00025 0.00000 -0.00129 -0.00126 2.64151 R8 2.52819 -0.00010 0.00000 -0.00052 -0.00052 2.52768 R9 2.05873 -0.00001 0.00000 -0.00021 -0.00021 2.05852 R10 2.63863 0.00032 0.00000 -0.00005 -0.00008 2.63855 R11 2.63080 -0.00009 0.00000 0.00082 0.00081 2.63161 R12 2.05212 -0.00001 0.00000 0.00001 0.00001 2.05213 R13 2.52801 0.00037 0.00000 0.00116 0.00114 2.52915 R14 2.05747 0.00001 0.00000 -0.00004 -0.00004 2.05743 R15 2.05329 0.00005 0.00000 0.00020 0.00020 2.05349 A1 2.06641 0.00004 0.00000 -0.00009 -0.00009 2.06631 A2 2.12670 -0.00007 0.00000 -0.00008 -0.00008 2.12662 A3 2.07322 -0.00002 0.00000 0.00020 0.00020 2.07341 A4 1.99758 0.00032 0.00000 0.00028 -0.00017 1.99741 A5 2.14604 0.00073 0.00000 0.00368 0.00323 2.14927 A6 2.13565 -0.00073 0.00000 0.00065 0.00019 2.13584 A7 2.11417 0.00024 0.00000 -0.00225 -0.00258 2.11159 A8 2.10612 -0.00073 0.00000 0.00410 0.00378 2.10990 A9 2.05457 0.00067 0.00000 0.00351 0.00329 2.05786 A10 2.16489 -0.00026 0.00000 -0.00185 -0.00181 2.16308 A11 2.09430 0.00016 0.00000 0.00061 0.00059 2.09489 A12 2.02399 0.00010 0.00000 0.00125 0.00123 2.02522 A13 2.06917 -0.00003 0.00000 -0.00003 -0.00006 2.06911 A14 2.10085 0.00008 0.00000 0.00032 0.00033 2.10118 A15 2.11313 -0.00005 0.00000 -0.00026 -0.00025 2.11288 A16 2.15636 0.00010 0.00000 0.00040 0.00036 2.15672 A17 2.10159 -0.00006 0.00000 -0.00005 -0.00004 2.10155 A18 2.02519 -0.00004 0.00000 -0.00030 -0.00029 2.02490 A19 2.04626 -0.00013 0.00000 0.00039 0.00037 2.04663 A20 2.07411 -0.00032 0.00000 -0.00144 -0.00141 2.07269 A21 2.09705 0.00022 0.00000 0.00228 0.00226 2.09931 A22 2.11203 0.00010 0.00000 -0.00084 -0.00085 2.11118 D1 -3.09019 0.00188 0.00000 0.01977 0.01981 -3.07038 D2 0.14444 -0.00193 0.00000 -0.03478 -0.03482 0.10962 D3 -0.14735 0.00157 0.00000 0.01996 0.01999 -0.12735 D4 3.08728 -0.00224 0.00000 -0.03459 -0.03463 3.05265 D5 1.48353 -0.00404 0.00000 0.00000 0.00001 1.48353 D6 -1.79953 -0.00241 0.00000 0.04553 0.04552 -1.75401 D7 -1.75048 -0.00017 0.00000 0.05437 0.05434 -1.69614 D8 1.24965 0.00146 0.00000 0.09990 0.09986 1.34951 D9 3.04827 0.00072 0.00000 0.02337 0.02331 3.07158 D10 -0.09272 0.00076 0.00000 0.02450 0.02446 -0.06827 D11 0.04409 -0.00075 0.00000 -0.02093 -0.02094 0.02315 D12 -3.09690 -0.00072 0.00000 -0.01979 -0.01979 -3.11669 D13 -3.05321 -0.00082 0.00000 -0.02050 -0.02059 -3.07381 D14 0.08724 -0.00089 0.00000 -0.02307 -0.02315 0.06409 D15 -0.04837 0.00073 0.00000 0.02306 0.02309 -0.02529 D16 3.09208 0.00066 0.00000 0.02048 0.02053 3.11261 D17 -0.01259 0.00028 0.00000 0.00578 0.00575 -0.00683 D18 3.12843 0.00025 0.00000 0.00469 0.00464 3.13307 D19 0.00780 -0.00021 0.00000 -0.00401 -0.00400 0.00380 D20 3.13895 0.00005 0.00000 0.00171 0.00172 3.14067 D21 -3.12373 -0.00027 0.00000 -0.00776 -0.00775 -3.13148 D22 0.00742 -0.00001 0.00000 -0.00203 -0.00204 0.00539 D23 0.02467 -0.00030 0.00000 -0.01173 -0.01173 0.01294 D24 -3.11578 -0.00023 0.00000 -0.00913 -0.00915 -3.12493 D25 -3.12706 -0.00024 0.00000 -0.00796 -0.00794 -3.13501 D26 0.01568 -0.00016 0.00000 -0.00536 -0.00537 0.01031 D27 -0.01420 0.00023 0.00000 0.00715 0.00715 -0.00705 D28 3.13741 -0.00002 0.00000 0.00166 0.00166 3.13907 Item Value Threshold Converged? Maximum Force 0.001850 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.108047 0.001800 NO RMS Displacement 0.025268 0.001200 NO Predicted change in Energy=-2.006708D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.191598 -0.568810 0.332311 2 6 0 0.125391 0.448589 1.187683 3 6 0 1.390843 0.225320 1.983386 4 6 0 2.643814 0.554250 1.452159 5 6 0 2.524971 -0.320946 4.028272 6 6 0 3.721671 0.019194 3.394430 7 7 0 3.792174 0.454177 2.130685 8 6 0 1.336527 -0.208083 3.311217 9 1 0 0.381411 -0.447601 3.770799 10 1 0 -0.992092 -0.454561 -0.275161 11 1 0 0.435038 -1.342741 0.170174 12 8 0 -0.572507 1.439830 1.333816 13 1 0 2.723442 0.917996 0.428456 14 1 0 4.668297 -0.056831 3.926867 15 1 0 2.526795 -0.659784 5.059995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366470 0.000000 3 C 2.420911 1.511411 0.000000 4 C 3.248828 2.534476 1.400120 0.000000 5 C 4.593615 3.797250 2.401293 2.723316 0.000000 6 C 5.003598 4.241149 2.732451 2.284837 1.396260 7 N 4.488997 3.786104 2.416705 1.337589 2.409866 8 C 3.367368 2.531297 1.397828 2.397134 1.392588 9 H 3.488012 2.746123 2.160236 3.390910 2.162679 10 H 1.011368 2.050453 3.352858 4.149837 5.559416 11 H 1.008925 2.083283 2.580721 3.181313 4.505197 12 O 2.276562 1.221055 2.398274 3.338111 4.467078 13 H 3.273728 2.747115 2.161811 1.089320 3.812222 14 H 6.066426 5.328843 3.820789 3.255170 2.161917 15 H 5.454258 4.689353 3.396957 3.808419 1.085941 6 7 8 9 10 6 C 0.000000 7 N 1.338369 0.000000 8 C 2.397392 2.804005 0.000000 9 H 3.393654 3.890563 1.086661 0.000000 10 H 5.992487 5.431676 4.283144 4.272745 0.000000 11 H 4.801318 4.282859 3.459232 3.710614 1.738932 12 O 4.970342 4.544993 3.204706 3.226645 2.520630 13 H 3.255965 2.062741 3.391445 4.303629 4.022957 14 H 1.088746 2.062762 3.391547 4.307487 7.060823 15 H 2.159361 3.379785 2.163098 2.511916 6.394417 11 12 13 14 15 11 H 0.000000 12 O 3.179923 0.000000 13 H 3.227141 3.457640 0.000000 14 H 5.804032 6.035721 4.119663 0.000000 15 H 5.362110 5.281899 4.896857 2.496709 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8729485 1.1245389 1.0198038 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.0033139912 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.74D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.008004 0.007664 -0.012962 Rot= 0.999994 0.002208 0.001111 0.002230 Ang= 0.38 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.979370962 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000979408 0.000787872 -0.001361278 2 6 -0.001303883 -0.002177764 0.001609959 3 6 0.000134956 0.003113087 0.000577738 4 6 0.000095382 -0.001739921 -0.000761761 5 6 -0.000071547 -0.000031536 0.000022251 6 6 0.000017653 0.000009082 -0.000068184 7 7 0.000042140 -0.000021289 0.000021045 8 6 0.000044132 -0.000109928 0.000047012 9 1 -0.000008414 0.000006399 -0.000027324 10 1 0.000005428 -0.000003703 0.000005705 11 1 -0.000001951 0.000011907 -0.000019206 12 8 0.000047619 0.000141870 -0.000064993 13 1 0.000009666 0.000016586 0.000015461 14 1 0.000000257 -0.000001883 0.000004498 15 1 0.000009155 -0.000000781 -0.000000923 ------------------------------------------------------------------- Cartesian Forces: Max 0.003113087 RMS 0.000762848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001974105 RMS 0.000364193 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 18 out of 73 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= -2.07D-04 DEPred=-2.01D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 7.8767D-01 4.5155D-01 Trust test= 1.03D+00 RLast= 1.51D-01 DXMaxT set to 4.68D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00213 0.01080 0.01647 0.01796 0.02134 Eigenvalues --- 0.02273 0.02355 0.02583 0.03534 0.03638 Eigenvalues --- 0.03843 0.11005 0.12070 0.14325 0.15220 Eigenvalues --- 0.15804 0.16001 0.16796 0.22036 0.23234 Eigenvalues --- 0.24026 0.24780 0.26574 0.31985 0.34966 Eigenvalues --- 0.35128 0.35294 0.35398 0.40850 0.42459 Eigenvalues --- 0.44569 0.45379 0.45757 0.47113 0.49712 Eigenvalues --- 0.55566 0.56607 0.931201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.25212651D-07 EMin= 2.12953981D-03 Quartic linear search produced a step of 0.07042. Iteration 1 RMS(Cart)= 0.00314562 RMS(Int)= 0.00001064 Iteration 2 RMS(Cart)= 0.00000672 RMS(Int)= 0.00000928 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000928 Iteration 1 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58226 0.00005 -0.00004 0.00004 0.00000 2.58225 R2 1.91121 -0.00001 0.00001 -0.00002 -0.00001 1.91119 R3 1.90659 0.00000 -0.00001 -0.00002 -0.00003 1.90657 R4 2.85615 -0.00005 0.00011 -0.00024 -0.00012 2.85603 R5 2.30746 0.00008 -0.00003 0.00012 0.00009 2.30755 R6 2.64584 -0.00002 -0.00003 -0.00001 -0.00005 2.64580 R7 2.64151 0.00002 -0.00009 0.00011 0.00002 2.64154 R8 2.52768 0.00002 -0.00004 0.00008 0.00005 2.52772 R9 2.05852 -0.00001 -0.00001 -0.00003 -0.00005 2.05847 R10 2.63855 0.00007 -0.00001 0.00008 0.00007 2.63862 R11 2.63161 -0.00003 0.00006 -0.00007 -0.00001 2.63160 R12 2.05213 0.00000 0.00000 0.00000 0.00000 2.05213 R13 2.52915 -0.00001 0.00008 -0.00007 0.00001 2.52916 R14 2.05743 0.00000 0.00000 0.00001 0.00001 2.05744 R15 2.05349 -0.00001 0.00001 -0.00002 -0.00001 2.05348 A1 2.06631 0.00000 -0.00001 0.00022 0.00021 2.06653 A2 2.12662 0.00001 -0.00001 0.00035 0.00034 2.12696 A3 2.07341 -0.00001 0.00001 0.00021 0.00022 2.07363 A4 1.99741 0.00003 -0.00001 -0.00009 -0.00013 1.99728 A5 2.14927 0.00007 0.00023 -0.00005 0.00014 2.14941 A6 2.13584 -0.00006 0.00001 0.00012 0.00010 2.13595 A7 2.11159 -0.00002 -0.00018 -0.00022 -0.00043 2.11116 A8 2.10990 0.00001 0.00027 0.00042 0.00066 2.11056 A9 2.05786 0.00007 0.00023 -0.00001 0.00021 2.05807 A10 2.16308 -0.00003 -0.00013 -0.00002 -0.00014 2.16293 A11 2.09489 0.00003 0.00004 0.00004 0.00008 2.09496 A12 2.02522 0.00000 0.00009 -0.00002 0.00007 2.02529 A13 2.06911 -0.00002 0.00000 -0.00008 -0.00008 2.06903 A14 2.10118 0.00000 0.00002 -0.00007 -0.00005 2.10113 A15 2.11288 0.00002 -0.00002 0.00015 0.00013 2.11301 A16 2.15672 0.00004 0.00003 0.00009 0.00011 2.15683 A17 2.10155 -0.00002 0.00000 -0.00010 -0.00010 2.10145 A18 2.02490 -0.00001 -0.00002 0.00001 -0.00001 2.02489 A19 2.04663 -0.00002 0.00003 -0.00002 0.00000 2.04663 A20 2.07269 -0.00003 -0.00010 0.00004 -0.00005 2.07264 A21 2.09931 -0.00001 0.00016 -0.00027 -0.00012 2.09919 A22 2.11118 0.00005 -0.00006 0.00023 0.00017 2.11135 D1 -3.07038 0.00057 0.00140 -0.00200 -0.00060 -3.07098 D2 0.10962 -0.00058 -0.00245 -0.00158 -0.00404 0.10558 D3 -0.12735 0.00057 0.00141 0.00258 0.00399 -0.12336 D4 3.05265 -0.00059 -0.00244 0.00299 0.00055 3.05320 D5 1.48353 -0.00197 0.00000 0.00000 0.00000 1.48353 D6 -1.75401 -0.00123 0.00321 0.00239 0.00559 -1.74841 D7 -1.69614 -0.00083 0.00383 -0.00041 0.00341 -1.69273 D8 1.34951 -0.00008 0.00703 0.00198 0.00901 1.35851 D9 3.07158 0.00039 0.00164 0.00225 0.00389 3.07546 D10 -0.06827 0.00042 0.00172 0.00252 0.00424 -0.06402 D11 0.02315 -0.00034 -0.00147 -0.00010 -0.00157 0.02158 D12 -3.11669 -0.00030 -0.00139 0.00018 -0.00122 -3.11791 D13 -3.07381 -0.00040 -0.00145 -0.00202 -0.00348 -3.07728 D14 0.06409 -0.00044 -0.00163 -0.00196 -0.00360 0.06049 D15 -0.02529 0.00032 0.00163 0.00029 0.00192 -0.02337 D16 3.11261 0.00028 0.00145 0.00035 0.00180 3.11440 D17 -0.00683 0.00013 0.00041 -0.00002 0.00038 -0.00645 D18 3.13307 0.00010 0.00033 -0.00028 0.00004 3.13311 D19 0.00380 -0.00008 -0.00028 0.00027 -0.00001 0.00378 D20 3.14067 0.00001 0.00012 0.00013 0.00025 3.14092 D21 -3.13148 -0.00011 -0.00055 0.00013 -0.00042 -3.13190 D22 0.00539 -0.00003 -0.00014 -0.00001 -0.00016 0.00523 D23 0.01294 -0.00013 -0.00083 -0.00037 -0.00120 0.01174 D24 -3.12493 -0.00009 -0.00064 -0.00043 -0.00107 -3.12600 D25 -3.13501 -0.00009 -0.00056 -0.00023 -0.00079 -3.13580 D26 0.01031 -0.00006 -0.00038 -0.00029 -0.00067 0.00965 D27 -0.00705 0.00008 0.00050 -0.00007 0.00044 -0.00661 D28 3.13907 -0.00001 0.00012 0.00007 0.00019 3.13926 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.012162 0.001800 NO RMS Displacement 0.003145 0.001200 NO Predicted change in Energy=-1.187757D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.190593 -0.569741 0.333997 2 6 0 0.125372 0.449858 1.187124 3 6 0 1.390250 0.228813 1.984236 4 6 0 2.643235 0.556980 1.452632 5 6 0 2.524799 -0.322265 4.027557 6 6 0 3.721445 0.018204 3.393708 7 7 0 3.791810 0.454905 2.130545 8 6 0 1.336194 -0.207815 3.311034 9 1 0 0.381112 -0.448407 3.770113 10 1 0 -0.990923 -0.457671 -0.274084 11 1 0 0.434745 -1.345682 0.176610 12 8 0 -0.571133 1.442921 1.327827 13 1 0 2.722691 0.922046 0.429414 14 1 0 4.668217 -0.059257 3.925687 15 1 0 2.526956 -0.662889 5.058691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366470 0.000000 3 C 2.420752 1.511345 0.000000 4 C 3.248295 2.534088 1.400095 0.000000 5 C 4.590967 3.797563 2.401260 2.723479 0.000000 6 C 5.001154 4.241117 2.732295 2.284862 1.396297 7 N 4.487428 3.785873 2.416612 1.337614 2.409972 8 C 3.365236 2.531722 1.397841 2.397274 1.392583 9 H 3.485464 2.746656 2.160172 3.390976 2.162772 10 H 1.011361 2.050573 3.352797 4.149478 5.557225 11 H 1.008911 2.083462 2.580608 3.182104 4.499501 12 O 2.276690 1.221102 2.398323 3.336559 4.470930 13 H 3.274409 2.746480 2.161815 1.089294 3.812362 14 H 6.063733 5.328824 3.820640 3.255196 2.161896 15 H 5.451282 4.689865 3.396985 3.808577 1.085940 6 7 8 9 10 6 C 0.000000 7 N 1.338372 0.000000 8 C 2.397361 2.804069 0.000000 9 H 3.393704 3.890632 1.086655 0.000000 10 H 5.990456 5.430430 4.281468 4.270608 0.000000 11 H 4.797114 4.281339 3.454268 3.704220 1.739027 12 O 4.972314 4.544865 3.208728 3.232438 2.520832 13 H 3.255991 2.062785 3.391562 4.303650 4.023613 14 H 1.088752 2.062762 3.391496 4.307541 7.058518 15 H 2.159365 3.379846 2.163171 2.512186 6.391875 11 12 13 14 15 11 H 0.000000 12 O 3.180157 0.000000 13 H 3.231284 3.453655 0.000000 14 H 5.799376 6.037897 4.119702 0.000000 15 H 5.355209 5.286958 4.896992 2.496612 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8723800 1.1243436 1.0201057 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.0033921181 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.74D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.001114 0.001181 -0.001826 Rot= 1.000000 0.000170 0.000145 0.000187 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.979372199 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000907635 0.000751134 -0.001242727 2 6 -0.001158102 -0.001809635 0.001403602 3 6 0.000115069 0.002684030 0.000512552 4 6 0.000122245 -0.001625617 -0.000669276 5 6 -0.000030643 -0.000003803 0.000005018 6 6 0.000011369 0.000006361 -0.000033331 7 7 0.000016031 -0.000002445 0.000022713 8 6 0.000025198 -0.000021243 0.000014705 9 1 -0.000006322 0.000003403 -0.000004399 10 1 0.000011081 0.000003727 0.000008098 11 1 -0.000006621 0.000010444 -0.000007180 12 8 -0.000017353 0.000013373 -0.000007708 13 1 0.000006665 0.000004610 0.000003316 14 1 0.000000393 -0.000006381 -0.000001238 15 1 0.000003353 -0.000007959 -0.000004145 ------------------------------------------------------------------- Cartesian Forces: Max 0.002684030 RMS 0.000668489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001826203 RMS 0.000335909 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 18 out of 73 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= -1.24D-06 DEPred=-1.19D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-02 DXNew= 7.8767D-01 4.5627D-02 Trust test= 1.04D+00 RLast= 1.52D-02 DXMaxT set to 4.68D-01 ITU= 1 1 0 Eigenvalues --- 0.00213 0.01041 0.01648 0.01799 0.02134 Eigenvalues --- 0.02276 0.02356 0.02581 0.03533 0.03628 Eigenvalues --- 0.03830 0.11002 0.12071 0.14312 0.15182 Eigenvalues --- 0.15803 0.16001 0.16796 0.22022 0.23296 Eigenvalues --- 0.24038 0.24879 0.26581 0.31955 0.34966 Eigenvalues --- 0.35128 0.35294 0.35399 0.40802 0.42437 Eigenvalues --- 0.44580 0.45381 0.45727 0.47110 0.49719 Eigenvalues --- 0.55557 0.56618 0.930511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.38047633D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02569 -0.02569 Iteration 1 RMS(Cart)= 0.00011623 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58225 0.00000 0.00000 0.00001 0.00001 2.58227 R2 1.91119 -0.00001 0.00000 -0.00002 -0.00002 1.91117 R3 1.90657 -0.00001 0.00000 -0.00001 -0.00001 1.90656 R4 2.85603 -0.00002 0.00000 -0.00005 -0.00005 2.85598 R5 2.30755 0.00002 0.00000 0.00002 0.00002 2.30757 R6 2.64580 -0.00001 0.00000 0.00000 0.00000 2.64580 R7 2.64154 -0.00001 0.00000 0.00002 0.00002 2.64155 R8 2.52772 0.00001 0.00000 0.00002 0.00002 2.52775 R9 2.05847 0.00000 0.00000 0.00000 0.00000 2.05846 R10 2.63862 0.00003 0.00000 0.00004 0.00004 2.63866 R11 2.63160 -0.00001 0.00000 -0.00003 -0.00003 2.63157 R12 2.05213 0.00000 0.00000 -0.00001 -0.00001 2.05212 R13 2.52916 -0.00001 0.00000 -0.00004 -0.00004 2.52911 R14 2.05744 0.00000 0.00000 0.00000 0.00000 2.05744 R15 2.05348 0.00000 0.00000 0.00001 0.00001 2.05349 A1 2.06653 0.00000 0.00001 -0.00001 -0.00001 2.06652 A2 2.12696 0.00001 0.00001 0.00002 0.00003 2.12700 A3 2.07363 0.00000 0.00001 -0.00005 -0.00004 2.07359 A4 1.99728 0.00000 0.00000 -0.00005 -0.00005 1.99723 A5 2.14941 0.00002 0.00000 -0.00005 -0.00004 2.14936 A6 2.13595 0.00001 0.00000 0.00009 0.00010 2.13604 A7 2.11116 0.00000 -0.00001 0.00001 0.00000 2.11116 A8 2.11056 0.00000 0.00002 0.00001 0.00002 2.11059 A9 2.05807 0.00004 0.00001 -0.00002 -0.00001 2.05805 A10 2.16293 -0.00002 0.00000 0.00002 0.00002 2.16295 A11 2.09496 0.00002 0.00000 0.00004 0.00004 2.09500 A12 2.02529 0.00000 0.00000 -0.00006 -0.00005 2.02523 A13 2.06903 0.00000 0.00000 -0.00001 -0.00001 2.06902 A14 2.10113 0.00000 0.00000 -0.00002 -0.00002 2.10111 A15 2.11301 0.00000 0.00000 0.00002 0.00003 2.11304 A16 2.15683 0.00001 0.00000 0.00002 0.00002 2.15685 A17 2.10145 -0.00001 0.00000 -0.00001 -0.00001 2.10144 A18 2.02489 -0.00001 0.00000 -0.00001 -0.00001 2.02489 A19 2.04663 -0.00001 0.00000 -0.00002 -0.00002 2.04661 A20 2.07264 -0.00002 0.00000 0.00001 0.00001 2.07265 A21 2.09919 0.00000 0.00000 -0.00005 -0.00006 2.09913 A22 2.11135 0.00002 0.00000 0.00004 0.00005 2.11140 D1 -3.07098 0.00050 -0.00002 0.00006 0.00004 -3.07093 D2 0.10558 -0.00050 -0.00010 0.00006 -0.00005 0.10554 D3 -0.12336 0.00050 0.00010 -0.00016 -0.00006 -0.12342 D4 3.05320 -0.00050 0.00001 -0.00016 -0.00015 3.05305 D5 1.48353 -0.00183 0.00000 0.00000 0.00000 1.48353 D6 -1.74841 -0.00118 0.00014 -0.00001 0.00013 -1.74828 D7 -1.69273 -0.00083 0.00009 0.00000 0.00009 -1.69264 D8 1.35851 -0.00018 0.00023 -0.00001 0.00022 1.35873 D9 3.07546 0.00032 0.00010 0.00004 0.00014 3.07560 D10 -0.06402 0.00036 0.00011 0.00001 0.00012 -0.06390 D11 0.02158 -0.00031 -0.00004 0.00005 0.00001 0.02159 D12 -3.11791 -0.00027 -0.00003 0.00002 -0.00001 -3.11792 D13 -3.07728 -0.00034 -0.00009 0.00000 -0.00009 -3.07737 D14 0.06049 -0.00038 -0.00009 -0.00016 -0.00025 0.06024 D15 -0.02337 0.00029 0.00005 -0.00001 0.00004 -0.02333 D16 3.11440 0.00025 0.00005 -0.00017 -0.00012 3.11428 D17 -0.00645 0.00012 0.00001 -0.00001 0.00000 -0.00645 D18 3.13311 0.00009 0.00000 0.00001 0.00001 3.13313 D19 0.00378 -0.00007 0.00000 0.00010 0.00010 0.00389 D20 3.14092 0.00001 0.00001 0.00010 0.00010 3.14102 D21 -3.13190 -0.00011 -0.00001 0.00005 0.00004 -3.13187 D22 0.00523 -0.00002 0.00000 0.00004 0.00004 0.00527 D23 0.01174 -0.00012 -0.00003 -0.00006 -0.00009 0.01166 D24 -3.12600 -0.00008 -0.00003 0.00010 0.00007 -3.12593 D25 -3.13580 -0.00008 -0.00002 0.00000 -0.00002 -3.13582 D26 0.00965 -0.00004 -0.00002 0.00015 0.00014 0.00978 D27 -0.00661 0.00007 0.00001 -0.00007 -0.00005 -0.00667 D28 3.13926 -0.00001 0.00000 -0.00006 -0.00006 3.13920 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000365 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-1.286401D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3665 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0114 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0089 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5113 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2211 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4001 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3978 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3376 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0893 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3963 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3926 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3384 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0867 -DE/DX = 0.0 ! ! A1 A(2,1,10) 118.4033 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.866 -DE/DX = 0.0 ! ! A3 A(10,1,11) 118.8105 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4357 -DE/DX = 0.0 ! ! A5 A(1,2,12) 123.152 -DE/DX = 0.0 ! ! A6 A(3,2,12) 122.3808 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.9605 -DE/DX = 0.0 ! ! A8 A(2,3,8) 120.9262 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.9185 -DE/DX = 0.0 ! ! A10 A(3,4,7) 123.9269 -DE/DX = 0.0 ! ! A11 A(3,4,13) 120.0325 -DE/DX = 0.0 ! ! A12 A(7,4,13) 116.0404 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.5466 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.3859 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.0666 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.5772 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.4044 -DE/DX = 0.0 ! ! A18 A(7,6,14) 116.0179 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.2635 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.7536 -DE/DX = 0.0 ! ! A21 A(3,8,9) 120.2747 -DE/DX = 0.0 ! ! A22 A(5,8,9) 120.9714 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -175.954 -DE/DX = 0.0005 ! ! D2 D(10,1,2,12) 6.0495 -DE/DX = -0.0005 ! ! D3 D(11,1,2,3) -7.068 -DE/DX = 0.0005 ! ! D4 D(11,1,2,12) 174.9355 -DE/DX = -0.0005 ! ! D5 D(1,2,3,4) 85.0001 -DE/DX = -0.0018 ! ! D6 D(1,2,3,8) -100.1767 -DE/DX = -0.0012 ! ! D7 D(12,2,3,4) -96.9861 -DE/DX = -0.0008 ! ! D8 D(12,2,3,8) 77.8371 -DE/DX = -0.0002 ! ! D9 D(2,3,4,7) 176.211 -DE/DX = 0.0003 ! ! D10 D(2,3,4,13) -3.6683 -DE/DX = 0.0004 ! ! D11 D(8,3,4,7) 1.2364 -DE/DX = -0.0003 ! ! D12 D(8,3,4,13) -178.643 -DE/DX = -0.0003 ! ! D13 D(2,3,8,5) -176.3153 -DE/DX = -0.0003 ! ! D14 D(2,3,8,9) 3.4657 -DE/DX = -0.0004 ! ! D15 D(4,3,8,5) -1.3389 -DE/DX = 0.0003 ! ! D16 D(4,3,8,9) 178.4422 -DE/DX = 0.0002 ! ! D17 D(3,4,7,6) -0.3696 -DE/DX = 0.0001 ! ! D18 D(13,4,7,6) 179.5141 -DE/DX = 0.0001 ! ! D19 D(8,5,6,7) 0.2169 -DE/DX = -0.0001 ! ! D20 D(8,5,6,14) 179.9615 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) -179.4448 -DE/DX = -0.0001 ! ! D22 D(15,5,6,14) 0.2998 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) 0.6729 -DE/DX = -0.0001 ! ! D24 D(6,5,8,9) -179.1066 -DE/DX = -0.0001 ! ! D25 D(15,5,8,3) -179.6678 -DE/DX = -0.0001 ! ! D26 D(15,5,8,9) 0.5527 -DE/DX = 0.0 ! ! D27 D(5,6,7,4) -0.379 -DE/DX = 0.0001 ! ! D28 D(14,6,7,4) 179.8661 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01465828 RMS(Int)= 0.00799082 Iteration 2 RMS(Cart)= 0.00017399 RMS(Int)= 0.00799006 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00799006 Iteration 1 RMS(Cart)= 0.00799870 RMS(Int)= 0.00435263 Iteration 2 RMS(Cart)= 0.00436107 RMS(Int)= 0.00486217 Iteration 3 RMS(Cart)= 0.00237610 RMS(Int)= 0.00549101 Iteration 4 RMS(Cart)= 0.00129409 RMS(Int)= 0.00590496 Iteration 5 RMS(Cart)= 0.00070464 RMS(Int)= 0.00614690 Iteration 6 RMS(Cart)= 0.00038363 RMS(Int)= 0.00628290 Iteration 7 RMS(Cart)= 0.00020885 RMS(Int)= 0.00635811 Iteration 8 RMS(Cart)= 0.00011369 RMS(Int)= 0.00639939 Iteration 9 RMS(Cart)= 0.00006189 RMS(Int)= 0.00642196 Iteration 10 RMS(Cart)= 0.00003369 RMS(Int)= 0.00643427 Iteration 11 RMS(Cart)= 0.00001834 RMS(Int)= 0.00644098 Iteration 12 RMS(Cart)= 0.00000998 RMS(Int)= 0.00644464 Iteration 13 RMS(Cart)= 0.00000543 RMS(Int)= 0.00644663 Iteration 14 RMS(Cart)= 0.00000296 RMS(Int)= 0.00644771 Iteration 15 RMS(Cart)= 0.00000161 RMS(Int)= 0.00644830 Iteration 16 RMS(Cart)= 0.00000088 RMS(Int)= 0.00644863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.213842 -0.581188 0.355328 2 6 0 0.144931 0.460412 1.164022 3 6 0 1.404178 0.223118 1.965334 4 6 0 2.659766 0.576567 1.455637 5 6 0 2.521609 -0.332074 4.018371 6 6 0 3.722123 0.024333 3.401461 7 7 0 3.801795 0.477483 2.145012 8 6 0 1.340140 -0.220483 3.289733 9 1 0 0.381990 -0.470213 3.737430 10 1 0 -1.024632 -0.471543 -0.239187 11 1 0 0.389431 -1.377253 0.212742 12 8 0 -0.538951 1.462903 1.299897 13 1 0 2.747027 0.959267 0.439507 14 1 0 4.663601 -0.049990 3.943206 15 1 0 2.515012 -0.681338 5.046595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366614 0.000000 3 C 2.420127 1.511328 0.000000 4 C 3.287658 2.534349 1.400435 0.000000 5 C 4.578497 3.797886 2.402468 2.722558 0.000000 6 C 5.013721 4.241768 2.734016 2.284687 1.396008 7 N 4.522067 3.786197 2.417758 1.337643 2.409094 8 C 3.340015 2.531953 1.398183 2.395957 1.392564 9 H 3.435979 2.746759 2.160069 3.389777 2.162401 10 H 1.011361 2.050710 3.352847 4.188765 5.542750 11 H 1.008954 2.083681 2.581178 3.242934 4.485688 12 O 2.275129 1.221124 2.399087 3.322895 4.469795 13 H 3.338687 2.746759 2.161783 1.089309 3.811384 14 H 6.078198 5.329423 3.822356 3.255139 2.161794 15 H 5.428136 4.689909 3.397964 3.807658 1.085943 6 7 8 9 10 6 C 0.000000 7 N 1.338042 0.000000 8 C 2.397136 2.803086 0.000000 9 H 3.393219 3.889600 1.086668 0.000000 10 H 6.002657 5.466210 4.255403 4.218065 0.000000 11 H 4.820706 4.337965 3.421964 3.639533 1.739001 12 O 4.964152 4.530712 3.213132 3.244478 2.519275 13 H 3.255470 2.062377 3.390417 4.302686 4.090630 14 H 1.088758 2.062629 3.391385 4.307101 7.072914 15 H 2.159063 3.379032 2.163164 2.511627 6.364950 11 12 13 14 15 11 H 0.000000 12 O 3.179667 0.000000 13 H 3.327012 3.433886 0.000000 14 H 5.826364 6.028472 4.119195 0.000000 15 H 5.326211 5.287930 4.895985 2.496497 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8773311 1.1206936 1.0216437 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.9535861638 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.75D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.021254 0.006934 -0.015579 Rot= 0.999999 0.000733 0.001278 0.000909 Ang= 0.20 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.978906312 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001652227 0.001059549 -0.002208730 2 6 -0.005066292 -0.005303406 0.005442311 3 6 0.001901386 0.005857559 0.000462570 4 6 0.000160399 -0.002031815 -0.000980189 5 6 -0.000107933 -0.000113201 0.000005996 6 6 0.000059210 0.000070282 0.000128504 7 7 -0.000008485 0.000064703 -0.000316091 8 6 -0.000520024 -0.000954433 -0.000465574 9 1 -0.000016847 -0.000114956 0.000016888 10 1 -0.000031883 -0.000030798 -0.000001809 11 1 0.000200454 0.000195642 -0.000326018 12 8 0.001809577 0.001380416 -0.001756864 13 1 0.000021726 -0.000087239 -0.000009838 14 1 0.000006943 -0.000040970 0.000000111 15 1 -0.000060459 0.000048666 0.000008731 ------------------------------------------------------------------- Cartesian Forces: Max 0.005857559 RMS 0.001797734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003039959 RMS 0.000694835 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 19 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00213 0.01043 0.01648 0.01799 0.02135 Eigenvalues --- 0.02276 0.02356 0.02581 0.03534 0.03631 Eigenvalues --- 0.03830 0.11002 0.12071 0.14318 0.15181 Eigenvalues --- 0.15802 0.16001 0.16787 0.22020 0.23261 Eigenvalues --- 0.24033 0.24849 0.26572 0.31925 0.34966 Eigenvalues --- 0.35127 0.35294 0.35399 0.40799 0.42436 Eigenvalues --- 0.44574 0.45378 0.45723 0.47109 0.49725 Eigenvalues --- 0.55552 0.56616 0.930521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.23341744D-04 EMin= 2.13123427D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02830007 RMS(Int)= 0.00064211 Iteration 2 RMS(Cart)= 0.00073262 RMS(Int)= 0.00013955 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00013955 Iteration 1 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58253 0.00010 0.00000 -0.00027 -0.00027 2.58225 R2 1.91119 0.00002 0.00000 -0.00025 -0.00025 1.91095 R3 1.90665 0.00001 0.00000 -0.00022 -0.00022 1.90642 R4 2.85600 0.00016 0.00000 0.00053 0.00053 2.85653 R5 2.30759 -0.00008 0.00000 -0.00013 -0.00013 2.30746 R6 2.64644 -0.00012 0.00000 -0.00041 -0.00038 2.64606 R7 2.64218 -0.00023 0.00000 -0.00098 -0.00095 2.64123 R8 2.52778 -0.00011 0.00000 -0.00027 -0.00027 2.52751 R9 2.05850 -0.00002 0.00000 -0.00032 -0.00032 2.05818 R10 2.63807 0.00027 0.00000 0.00035 0.00031 2.63838 R11 2.63157 -0.00007 0.00000 0.00047 0.00046 2.63203 R12 2.05213 -0.00001 0.00000 -0.00007 -0.00007 2.05207 R13 2.52853 0.00032 0.00000 0.00056 0.00053 2.52906 R14 2.05745 0.00001 0.00000 -0.00003 -0.00003 2.05742 R15 2.05351 0.00005 0.00000 0.00026 0.00026 2.05376 A1 2.06654 0.00003 0.00000 -0.00011 -0.00011 2.06642 A2 2.12706 -0.00006 0.00000 0.00068 0.00068 2.12773 A3 2.07351 -0.00003 0.00000 -0.00013 -0.00013 2.07338 A4 1.99634 0.00030 0.00000 -0.00044 -0.00096 1.99538 A5 2.14663 0.00060 0.00000 0.00265 0.00213 2.14876 A6 2.13712 -0.00066 0.00000 0.00217 0.00166 2.13878 A7 2.11114 0.00031 0.00000 -0.00238 -0.00280 2.10834 A8 2.11049 -0.00073 0.00000 0.00465 0.00425 2.11474 A9 2.05543 0.00055 0.00000 0.00291 0.00263 2.05807 A10 2.16421 -0.00019 0.00000 -0.00145 -0.00139 2.16281 A11 2.09439 0.00011 0.00000 0.00081 0.00078 2.09517 A12 2.02459 0.00008 0.00000 0.00064 0.00061 2.02520 A13 2.06908 -0.00002 0.00000 -0.00020 -0.00023 2.06886 A14 2.10106 0.00007 0.00000 0.00003 0.00004 2.10110 A15 2.11302 -0.00005 0.00000 0.00020 0.00021 2.11323 A16 2.15631 0.00008 0.00000 0.00060 0.00055 2.15686 A17 2.10171 -0.00005 0.00000 -0.00021 -0.00019 2.10152 A18 2.02514 -0.00003 0.00000 -0.00035 -0.00033 2.02480 A19 2.04675 -0.00013 0.00000 0.00012 0.00011 2.04686 A20 2.07395 -0.00028 0.00000 -0.00116 -0.00112 2.07283 A21 2.09849 0.00017 0.00000 0.00123 0.00120 2.09970 A22 2.11074 0.00010 0.00000 -0.00008 -0.00010 2.11064 D1 -3.09484 0.00161 0.00000 0.01979 0.01980 -3.07504 D2 0.12945 -0.00167 0.00000 -0.03856 -0.03857 0.09088 D3 -0.14734 0.00130 0.00000 0.02237 0.02238 -0.12495 D4 3.07695 -0.00198 0.00000 -0.03598 -0.03598 3.04096 D5 1.57079 -0.00304 0.00000 0.00000 0.00001 1.57080 D6 -1.69210 -0.00177 0.00000 0.05138 0.05137 -1.64073 D7 -1.65299 0.00029 0.00000 0.05802 0.05802 -1.59496 D8 1.36731 0.00156 0.00000 0.10940 0.10939 1.47670 D9 3.06021 0.00055 0.00000 0.02785 0.02777 3.08798 D10 -0.08098 0.00058 0.00000 0.02948 0.02942 -0.05156 D11 0.03620 -0.00059 0.00000 -0.02209 -0.02209 0.01411 D12 -3.10499 -0.00057 0.00000 -0.02046 -0.02044 -3.12543 D13 -3.06120 -0.00063 0.00000 -0.02425 -0.02436 -3.08556 D14 0.07820 -0.00069 0.00000 -0.02875 -0.02884 0.04936 D15 -0.03715 0.00059 0.00000 0.02517 0.02520 -0.01195 D16 3.10225 0.00053 0.00000 0.02067 0.02072 3.12297 D17 -0.01238 0.00021 0.00000 0.00599 0.00595 -0.00642 D18 3.12883 0.00019 0.00000 0.00442 0.00437 3.13320 D19 0.00739 -0.00017 0.00000 -0.00271 -0.00269 0.00470 D20 3.14045 0.00005 0.00000 0.00322 0.00323 -3.13951 D21 -3.12677 -0.00022 0.00000 -0.00763 -0.00763 -3.13440 D22 0.00629 0.00000 0.00000 -0.00171 -0.00171 0.00458 D23 0.01720 -0.00025 0.00000 -0.01389 -0.01389 0.00331 D24 -3.12219 -0.00019 0.00000 -0.00936 -0.00938 -3.13157 D25 -3.13188 -0.00019 0.00000 -0.00893 -0.00891 -3.14080 D26 0.01192 -0.00014 0.00000 -0.00439 -0.00441 0.00751 D27 -0.01011 0.00019 0.00000 0.00685 0.00685 -0.00326 D28 3.13967 -0.00002 0.00000 0.00116 0.00117 3.14084 Item Value Threshold Converged? Maximum Force 0.001855 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.125850 0.001800 NO RMS Displacement 0.028447 0.001200 NO Predicted change in Energy=-2.175968D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.212295 -0.590487 0.376817 2 6 0 0.140391 0.468551 1.165038 3 6 0 1.397370 0.250030 1.975726 4 6 0 2.652264 0.596813 1.460321 5 6 0 2.521545 -0.343687 4.013051 6 6 0 3.719986 0.021010 3.396583 7 7 0 3.796491 0.485993 2.143968 8 6 0 1.337726 -0.224778 3.288933 9 1 0 0.381901 -0.488800 3.733721 10 1 0 -1.010442 -0.489260 -0.235800 11 1 0 0.384798 -1.396318 0.267886 12 8 0 -0.514802 1.496677 1.233300 13 1 0 2.736972 0.984820 0.446172 14 1 0 4.663394 -0.061500 3.933734 15 1 0 2.518878 -0.709066 5.035640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366470 0.000000 3 C 2.419505 1.511610 0.000000 4 C 3.284716 2.532419 1.400235 0.000000 5 C 4.555984 3.800106 2.401450 2.723611 0.000000 6 C 4.995573 4.241885 2.732367 2.284883 1.396172 7 N 4.511319 3.784928 2.416561 1.337502 2.409840 8 C 3.319146 2.534807 1.397681 2.397257 1.392808 9 H 3.410604 2.751905 2.160462 3.391378 2.162674 10 H 1.011229 2.050406 3.351859 4.179927 5.527102 11 H 1.008836 2.083831 2.579240 3.245901 4.438466 12 O 2.276253 1.221058 2.400360 3.300242 4.509252 13 H 3.344335 2.743271 2.161940 1.089139 3.812344 14 H 6.058369 5.329558 3.820701 3.255118 2.161814 15 H 5.401666 4.693138 3.397163 3.808676 1.085908 6 7 8 9 10 6 C 0.000000 7 N 1.338322 0.000000 8 C 2.397324 2.803867 0.000000 9 H 3.393579 3.890625 1.086805 0.000000 10 H 5.985944 5.451699 4.243534 4.206628 0.000000 11 H 4.787593 4.324631 3.377470 3.582682 1.738720 12 O 4.979038 4.520846 3.258971 3.316369 2.519496 13 H 3.255791 2.062504 3.391505 4.304172 4.084251 14 H 1.088741 2.062652 3.391533 4.307409 7.054106 15 H 2.159208 3.379679 2.163479 2.512007 6.347636 11 12 13 14 15 11 H 0.000000 12 O 3.179737 0.000000 13 H 3.351765 3.384613 0.000000 14 H 5.790213 6.044334 4.119342 0.000000 15 H 5.268594 5.341002 4.896941 2.496495 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8725284 1.1196318 1.0235881 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.9610525195 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.73D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.009375 0.006330 -0.015279 Rot= 0.999993 0.002487 0.001315 0.002292 Ang= 0.42 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.979125956 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000445699 0.000208813 -0.000578621 2 6 -0.000711205 -0.000823617 0.000541370 3 6 0.000174668 0.001416740 0.000337476 4 6 0.000151438 -0.000682074 -0.000384977 5 6 0.000154469 -0.000079703 -0.000056449 6 6 -0.000058946 -0.000077673 0.000241632 7 7 -0.000118387 -0.000022146 -0.000184751 8 6 -0.000139808 0.000069070 0.000016727 9 1 0.000042694 -0.000055393 0.000003184 10 1 -0.000095242 0.000045867 -0.000063324 11 1 0.000047818 -0.000016905 0.000025106 12 8 0.000204743 -0.000018532 0.000061507 13 1 -0.000077179 0.000031145 -0.000010710 14 1 -0.000004930 0.000016978 0.000032612 15 1 -0.000015833 -0.000012568 0.000019219 ------------------------------------------------------------------- Cartesian Forces: Max 0.001416740 RMS 0.000336494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000817380 RMS 0.000163410 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 19 out of 73 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= -2.20D-04 DEPred=-2.18D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 7.8767D-01 4.9558D-01 Trust test= 1.01D+00 RLast= 1.65D-01 DXMaxT set to 4.96D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00213 0.01015 0.01648 0.01801 0.02134 Eigenvalues --- 0.02279 0.02356 0.02591 0.03545 0.03639 Eigenvalues --- 0.03833 0.11001 0.12071 0.14313 0.15170 Eigenvalues --- 0.15811 0.16000 0.16797 0.22021 0.23268 Eigenvalues --- 0.24040 0.24836 0.26593 0.31959 0.34966 Eigenvalues --- 0.35129 0.35294 0.35400 0.40807 0.42428 Eigenvalues --- 0.44582 0.45375 0.45743 0.47107 0.49713 Eigenvalues --- 0.55555 0.56616 0.930521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.59041845D-06 EMin= 2.12902118D-03 Quartic linear search produced a step of 0.04587. Iteration 1 RMS(Cart)= 0.00273612 RMS(Int)= 0.00000825 Iteration 2 RMS(Cart)= 0.00000513 RMS(Int)= 0.00000706 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000706 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58225 0.00008 -0.00001 0.00008 0.00007 2.58232 R2 1.91095 0.00012 -0.00001 0.00022 0.00021 1.91115 R3 1.90642 0.00004 -0.00001 0.00004 0.00003 1.90645 R4 2.85653 0.00001 0.00002 -0.00003 -0.00001 2.85652 R5 2.30746 -0.00012 -0.00001 -0.00014 -0.00014 2.30732 R6 2.64606 -0.00006 -0.00002 -0.00012 -0.00014 2.64592 R7 2.64123 0.00005 -0.00004 0.00009 0.00005 2.64128 R8 2.52751 -0.00005 -0.00001 -0.00010 -0.00011 2.52740 R9 2.05818 0.00002 -0.00001 0.00004 0.00003 2.05820 R10 2.63838 -0.00010 0.00001 -0.00027 -0.00025 2.63813 R11 2.63203 0.00005 0.00002 0.00012 0.00014 2.63216 R12 2.05207 0.00002 0.00000 0.00006 0.00006 2.05213 R13 2.52906 0.00023 0.00002 0.00041 0.00044 2.52950 R14 2.05742 0.00001 0.00000 0.00003 0.00003 2.05745 R15 2.05376 -0.00002 0.00001 -0.00007 -0.00005 2.05371 A1 2.06642 -0.00001 -0.00001 -0.00002 -0.00003 2.06639 A2 2.12773 -0.00003 0.00003 0.00004 0.00007 2.12780 A3 2.07338 0.00004 -0.00001 0.00075 0.00074 2.07413 A4 1.99538 0.00010 -0.00004 0.00027 0.00020 1.99558 A5 2.14876 0.00015 0.00010 0.00040 0.00048 2.14924 A6 2.13878 -0.00024 0.00008 -0.00068 -0.00063 2.13815 A7 2.10834 -0.00008 -0.00013 -0.00038 -0.00054 2.10780 A8 2.11474 0.00000 0.00019 0.00025 0.00042 2.11517 A9 2.05807 0.00010 0.00012 0.00027 0.00038 2.05845 A10 2.16281 -0.00009 -0.00006 -0.00036 -0.00042 2.16239 A11 2.09517 -0.00003 0.00004 -0.00037 -0.00034 2.09483 A12 2.02520 0.00012 0.00003 0.00073 0.00076 2.02595 A13 2.06886 -0.00002 -0.00001 -0.00003 -0.00004 2.06881 A14 2.10110 0.00002 0.00000 0.00011 0.00011 2.10121 A15 2.11323 -0.00001 0.00001 -0.00008 -0.00007 2.11316 A16 2.15686 -0.00002 0.00003 -0.00010 -0.00007 2.15679 A17 2.10152 -0.00001 -0.00001 -0.00008 -0.00009 2.10143 A18 2.02480 0.00003 -0.00002 0.00018 0.00016 2.02496 A19 2.04686 0.00006 0.00001 0.00027 0.00027 2.04714 A20 2.07283 -0.00002 -0.00005 -0.00006 -0.00010 2.07272 A21 2.09970 0.00005 0.00006 0.00025 0.00030 2.10000 A22 2.11064 -0.00003 0.00000 -0.00018 -0.00019 2.11045 D1 -3.07504 0.00024 0.00091 -0.00178 -0.00087 -3.07590 D2 0.09088 -0.00023 -0.00177 -0.00129 -0.00306 0.08781 D3 -0.12495 0.00024 0.00103 0.00297 0.00399 -0.12096 D4 3.04096 -0.00023 -0.00165 0.00345 0.00180 3.04276 D5 1.57080 -0.00082 0.00000 0.00000 0.00000 1.57080 D6 -1.64073 -0.00048 0.00236 0.00241 0.00477 -1.63596 D7 -1.59496 -0.00034 0.00266 -0.00046 0.00220 -1.59276 D8 1.47670 -0.00001 0.00502 0.00195 0.00696 1.48366 D9 3.08798 0.00019 0.00127 0.00236 0.00363 3.09161 D10 -0.05156 0.00020 0.00135 0.00260 0.00395 -0.04761 D11 0.01411 -0.00014 -0.00101 0.00002 -0.00099 0.01312 D12 -3.12543 -0.00012 -0.00094 0.00027 -0.00067 -3.12610 D13 -3.08556 -0.00020 -0.00112 -0.00279 -0.00391 -3.08947 D14 0.04936 -0.00017 -0.00132 -0.00086 -0.00219 0.04717 D15 -0.01195 0.00012 0.00116 -0.00047 0.00069 -0.01126 D16 3.12297 0.00015 0.00095 0.00146 0.00241 3.12538 D17 -0.00642 0.00005 0.00027 -0.00006 0.00021 -0.00621 D18 3.13320 0.00004 0.00020 -0.00030 -0.00010 3.13310 D19 0.00470 -0.00006 -0.00012 -0.00101 -0.00114 0.00357 D20 -3.13951 -0.00002 0.00015 -0.00119 -0.00105 -3.14055 D21 -3.13440 -0.00006 -0.00035 -0.00030 -0.00065 -3.13504 D22 0.00458 -0.00002 -0.00008 -0.00048 -0.00056 0.00402 D23 0.00331 -0.00003 -0.00064 0.00093 0.00029 0.00360 D24 -3.13157 -0.00006 -0.00043 -0.00102 -0.00145 -3.13302 D25 -3.14080 -0.00003 -0.00041 0.00021 -0.00020 -3.14100 D26 0.00751 -0.00006 -0.00020 -0.00174 -0.00194 0.00557 D27 -0.00326 0.00005 0.00031 0.00057 0.00088 -0.00238 D28 3.14084 0.00001 0.00005 0.00074 0.00079 -3.14155 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.011480 0.001800 NO RMS Displacement 0.002736 0.001200 NO Predicted change in Energy=-1.203468D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.211420 -0.591262 0.378058 2 6 0 0.140679 0.469553 1.164212 3 6 0 1.397063 0.253148 1.976379 4 6 0 2.651901 0.599194 1.460544 5 6 0 2.521444 -0.345068 4.012286 6 6 0 3.719750 0.020141 3.396164 7 7 0 3.796107 0.486501 2.143805 8 6 0 1.337391 -0.223976 3.288773 9 1 0 0.381821 -0.489637 3.733062 10 1 0 -1.009693 -0.491638 -0.234838 11 1 0 0.384217 -1.398826 0.273961 12 8 0 -0.512991 1.498819 1.228426 13 1 0 2.735958 0.988282 0.446738 14 1 0 4.663169 -0.063123 3.933207 15 1 0 2.518780 -0.712108 5.034314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366506 0.000000 3 C 2.419685 1.511604 0.000000 4 C 3.284444 2.531967 1.400162 0.000000 5 C 4.553765 3.800418 2.401461 2.723975 0.000000 6 C 4.993683 4.241854 2.732207 2.285219 1.396038 7 N 4.509956 3.784448 2.416174 1.337442 2.409875 8 C 3.317525 2.535125 1.397707 2.397492 1.392881 9 H 3.408565 2.752669 2.160643 3.391630 2.162603 10 H 1.011339 2.050508 3.352113 4.179893 5.525258 11 H 1.008851 2.083914 2.579361 3.246915 4.433196 12 O 2.276513 1.220982 2.399883 3.298447 4.511939 13 H 3.344654 2.742139 2.161681 1.089155 3.812739 14 H 6.056371 5.329540 3.820557 3.255445 2.161651 15 H 5.399010 4.693546 3.397195 3.809077 1.085940 6 7 8 9 10 6 C 0.000000 7 N 1.338553 0.000000 8 C 2.397240 2.803750 0.000000 9 H 3.393397 3.890492 1.086776 0.000000 10 H 5.984456 5.450725 4.242202 4.204825 0.000000 11 H 4.784077 4.323397 3.373115 3.576593 1.739210 12 O 4.980128 4.520070 3.261437 3.320821 2.519876 13 H 3.256418 2.062944 3.391567 4.304199 4.084680 14 H 1.088756 2.062970 3.391456 4.307193 7.052488 15 H 2.159179 3.379833 2.163531 2.511840 6.345289 11 12 13 14 15 11 H 0.000000 12 O 3.179990 0.000000 13 H 3.355417 3.380437 0.000000 14 H 5.786503 6.045506 4.120081 0.000000 15 H 5.262024 5.344588 4.897382 2.496403 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8718587 1.1197248 1.0238129 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.9672135227 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.73D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.001226 0.000924 -0.001689 Rot= 1.000000 0.000152 0.000135 0.000163 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.979127135 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000351185 0.000278426 -0.000495342 2 6 -0.000481285 -0.000664000 0.000535401 3 6 0.000021053 0.001011804 0.000271270 4 6 0.000148092 -0.000640722 -0.000233893 5 6 0.000048904 0.000021732 0.000004639 6 6 -0.000023680 -0.000012944 0.000036039 7 7 -0.000019392 0.000021444 -0.000048145 8 6 -0.000047490 -0.000021475 -0.000063760 9 1 0.000007526 -0.000006567 0.000004165 10 1 0.000002773 -0.000002450 -0.000011874 11 1 0.000004201 0.000000378 -0.000001432 12 8 -0.000002248 0.000024750 0.000015042 13 1 -0.000003613 0.000005971 0.000006489 14 1 0.000002345 -0.000006014 -0.000017856 15 1 -0.000008369 -0.000010331 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.001011804 RMS 0.000258498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000710614 RMS 0.000131444 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 19 out of 73 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= -1.18D-06 DEPred=-1.20D-06 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-02 DXNew= 8.3347D-01 3.9786D-02 Trust test= 9.80D-01 RLast= 1.33D-02 DXMaxT set to 4.96D-01 ITU= 1 1 0 Eigenvalues --- 0.00210 0.01008 0.01645 0.01796 0.02128 Eigenvalues --- 0.02340 0.02401 0.02612 0.03548 0.03627 Eigenvalues --- 0.03840 0.11035 0.12057 0.14301 0.15037 Eigenvalues --- 0.15852 0.15998 0.16818 0.21958 0.23167 Eigenvalues --- 0.23976 0.24856 0.26578 0.32048 0.34978 Eigenvalues --- 0.35130 0.35293 0.35396 0.40565 0.42266 Eigenvalues --- 0.44452 0.45512 0.45971 0.47112 0.49515 Eigenvalues --- 0.55354 0.57114 0.932571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.02080944D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97412 0.02588 Iteration 1 RMS(Cart)= 0.00023648 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58232 0.00000 0.00000 -0.00003 -0.00003 2.58229 R2 1.91115 0.00000 -0.00001 0.00001 0.00000 1.91115 R3 1.90645 0.00001 0.00000 0.00000 0.00000 1.90645 R4 2.85652 0.00003 0.00000 0.00008 0.00008 2.85660 R5 2.30732 0.00002 0.00000 0.00000 0.00001 2.30733 R6 2.64592 0.00004 0.00000 0.00009 0.00009 2.64601 R7 2.64128 -0.00004 0.00000 -0.00009 -0.00009 2.64119 R8 2.52740 -0.00005 0.00000 -0.00009 -0.00009 2.52731 R9 2.05820 0.00000 0.00000 -0.00001 -0.00001 2.05819 R10 2.63813 -0.00001 0.00001 -0.00004 -0.00003 2.63810 R11 2.63216 0.00004 0.00000 0.00009 0.00009 2.63225 R12 2.05213 0.00000 0.00000 0.00001 0.00001 2.05214 R13 2.52950 0.00002 -0.00001 0.00005 0.00004 2.52954 R14 2.05745 -0.00001 0.00000 -0.00002 -0.00002 2.05743 R15 2.05371 0.00000 0.00000 -0.00001 -0.00001 2.05370 A1 2.06639 0.00002 0.00000 0.00016 0.00016 2.06655 A2 2.12780 -0.00001 0.00000 -0.00003 -0.00003 2.12777 A3 2.07413 -0.00001 -0.00002 0.00003 0.00001 2.07414 A4 1.99558 0.00001 -0.00001 0.00004 0.00004 1.99562 A5 2.14924 0.00002 -0.00001 0.00006 0.00005 2.14928 A6 2.13815 -0.00002 0.00002 -0.00010 -0.00008 2.13806 A7 2.10780 -0.00001 0.00001 -0.00008 -0.00006 2.10774 A8 2.11517 0.00001 -0.00001 0.00008 0.00006 2.11523 A9 2.05845 0.00001 -0.00001 0.00000 0.00000 2.05844 A10 2.16239 0.00002 0.00001 0.00006 0.00008 2.16247 A11 2.09483 -0.00001 0.00001 -0.00009 -0.00008 2.09475 A12 2.02595 -0.00001 -0.00002 0.00002 0.00001 2.02596 A13 2.06881 0.00001 0.00000 0.00004 0.00004 2.06886 A14 2.10121 0.00000 0.00000 0.00004 0.00004 2.10124 A15 2.11316 -0.00001 0.00000 -0.00008 -0.00008 2.11308 A16 2.15679 0.00001 0.00000 0.00000 0.00001 2.15680 A17 2.10143 0.00001 0.00000 0.00008 0.00008 2.10151 A18 2.02496 -0.00002 0.00000 -0.00009 -0.00009 2.02487 A19 2.04714 -0.00002 -0.00001 -0.00006 -0.00006 2.04707 A20 2.07272 -0.00002 0.00000 -0.00006 -0.00005 2.07267 A21 2.10000 0.00002 -0.00001 0.00012 0.00011 2.10011 A22 2.11045 0.00000 0.00000 -0.00006 -0.00006 2.11040 D1 -3.07590 0.00020 0.00002 -0.00007 -0.00005 -3.07595 D2 0.08781 -0.00019 0.00008 -0.00036 -0.00028 0.08753 D3 -0.12096 0.00020 -0.00010 0.00092 0.00081 -0.12015 D4 3.04276 -0.00019 -0.00005 0.00063 0.00058 3.04334 D5 1.57080 -0.00071 0.00000 0.00000 0.00000 1.57080 D6 -1.63596 -0.00046 -0.00012 0.00008 -0.00005 -1.63601 D7 -1.59276 -0.00032 -0.00006 0.00029 0.00023 -1.59253 D8 1.48366 -0.00007 -0.00018 0.00037 0.00019 1.48385 D9 3.09161 0.00012 -0.00009 -0.00014 -0.00024 3.09137 D10 -0.04761 0.00014 -0.00010 -0.00007 -0.00017 -0.04778 D11 0.01312 -0.00012 0.00003 -0.00022 -0.00019 0.01293 D12 -3.12610 -0.00011 0.00002 -0.00015 -0.00013 -3.12623 D13 -3.08947 -0.00012 0.00010 0.00037 0.00047 -3.08900 D14 0.04717 -0.00014 0.00006 0.00004 0.00010 0.04727 D15 -0.01126 0.00012 -0.00002 0.00044 0.00043 -0.01084 D16 3.12538 0.00010 -0.00006 0.00012 0.00006 3.12544 D17 -0.00621 0.00005 -0.00001 -0.00006 -0.00006 -0.00627 D18 3.13310 0.00003 0.00000 -0.00013 -0.00013 3.13297 D19 0.00357 -0.00003 0.00003 0.00012 0.00015 0.00372 D20 -3.14055 0.00001 0.00003 0.00026 0.00028 -3.14027 D21 -3.13504 -0.00004 0.00002 -0.00007 -0.00006 -3.13510 D22 0.00402 -0.00001 0.00001 0.00006 0.00008 0.00410 D23 0.00360 -0.00005 -0.00001 -0.00040 -0.00041 0.00319 D24 -3.13302 -0.00003 0.00004 -0.00007 -0.00003 -3.13305 D25 -3.14100 -0.00004 0.00001 -0.00020 -0.00020 -3.14120 D26 0.00557 -0.00001 0.00005 0.00012 0.00017 0.00575 D27 -0.00238 0.00003 -0.00002 0.00011 0.00009 -0.00229 D28 -3.14155 -0.00001 -0.00002 -0.00002 -0.00004 -3.14159 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000833 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-3.453310D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3665 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0113 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0089 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5116 -DE/DX = 0.0 ! ! R5 R(2,12) 1.221 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4002 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3977 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3374 -DE/DX = -0.0001 ! ! R9 R(4,13) 1.0892 -DE/DX = 0.0 ! ! R10 R(5,6) 1.396 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3929 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3386 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,10) 118.3956 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.9139 -DE/DX = 0.0 ! ! A3 A(10,1,11) 118.8388 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.3385 -DE/DX = 0.0 ! ! A5 A(1,2,12) 123.1421 -DE/DX = 0.0 ! ! A6 A(3,2,12) 122.5068 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.7683 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.1901 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.9404 -DE/DX = 0.0 ! ! A10 A(3,4,7) 123.896 -DE/DX = 0.0 ! ! A11 A(3,4,13) 120.0252 -DE/DX = 0.0 ! ! A12 A(7,4,13) 116.0787 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.5342 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.3903 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.0753 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.5749 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.403 -DE/DX = 0.0 ! ! A18 A(7,6,14) 116.0219 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.2922 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.7583 -DE/DX = 0.0 ! ! A21 A(3,8,9) 120.321 -DE/DX = 0.0 ! ! A22 A(5,8,9) 120.92 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -176.2364 -DE/DX = 0.0002 ! ! D2 D(10,1,2,12) 5.0314 -DE/DX = -0.0002 ! ! D3 D(11,1,2,3) -6.9305 -DE/DX = 0.0002 ! ! D4 D(11,1,2,12) 174.3373 -DE/DX = -0.0002 ! ! D5 D(1,2,3,4) 90.0001 -DE/DX = -0.0007 ! ! D6 D(1,2,3,8) -93.7338 -DE/DX = -0.0005 ! ! D7 D(12,2,3,4) -91.2586 -DE/DX = -0.0003 ! ! D8 D(12,2,3,8) 85.0075 -DE/DX = -0.0001 ! ! D9 D(2,3,4,7) 177.1362 -DE/DX = 0.0001 ! ! D10 D(2,3,4,13) -2.7278 -DE/DX = 0.0001 ! ! D11 D(8,3,4,7) 0.7517 -DE/DX = -0.0001 ! ! D12 D(8,3,4,13) -179.1123 -DE/DX = -0.0001 ! ! D13 D(2,3,8,5) -177.0137 -DE/DX = -0.0001 ! ! D14 D(2,3,8,9) 2.7027 -DE/DX = -0.0001 ! ! D15 D(4,3,8,5) -0.6452 -DE/DX = 0.0001 ! ! D16 D(4,3,8,9) 179.0711 -DE/DX = 0.0001 ! ! D17 D(3,4,7,6) -0.3557 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 179.5132 -DE/DX = 0.0 ! ! D19 D(8,5,6,7) 0.2043 -DE/DX = 0.0 ! ! D20 D(8,5,6,14) -179.9404 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) -179.6248 -DE/DX = 0.0 ! ! D22 D(15,5,6,14) 0.2305 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) 0.2061 -DE/DX = -0.0001 ! ! D24 D(6,5,8,9) -179.5085 -DE/DX = 0.0 ! ! D25 D(15,5,8,3) -179.966 -DE/DX = 0.0 ! ! D26 D(15,5,8,9) 0.3194 -DE/DX = 0.0 ! ! D27 D(5,6,7,4) -0.1364 -DE/DX = 0.0 ! ! D28 D(14,6,7,4) -179.9975 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01476961 RMS(Int)= 0.00799023 Iteration 2 RMS(Cart)= 0.00017451 RMS(Int)= 0.00798946 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00798946 Iteration 1 RMS(Cart)= 0.00805456 RMS(Int)= 0.00435202 Iteration 2 RMS(Cart)= 0.00439013 RMS(Int)= 0.00486156 Iteration 3 RMS(Cart)= 0.00239155 RMS(Int)= 0.00549030 Iteration 4 RMS(Cart)= 0.00130243 RMS(Int)= 0.00590418 Iteration 5 RMS(Cart)= 0.00070918 RMS(Int)= 0.00614610 Iteration 6 RMS(Cart)= 0.00038612 RMS(Int)= 0.00628209 Iteration 7 RMS(Cart)= 0.00021021 RMS(Int)= 0.00635730 Iteration 8 RMS(Cart)= 0.00011444 RMS(Int)= 0.00639858 Iteration 9 RMS(Cart)= 0.00006230 RMS(Int)= 0.00642116 Iteration 10 RMS(Cart)= 0.00003392 RMS(Int)= 0.00643347 Iteration 11 RMS(Cart)= 0.00001846 RMS(Int)= 0.00644018 Iteration 12 RMS(Cart)= 0.00001005 RMS(Int)= 0.00644384 Iteration 13 RMS(Cart)= 0.00000547 RMS(Int)= 0.00644583 Iteration 14 RMS(Cart)= 0.00000298 RMS(Int)= 0.00644692 Iteration 15 RMS(Cart)= 0.00000162 RMS(Int)= 0.00644751 Iteration 16 RMS(Cart)= 0.00000088 RMS(Int)= 0.00644783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.235113 -0.600903 0.399799 2 6 0 0.160824 0.477402 1.140185 3 6 0 1.411602 0.245783 1.956894 4 6 0 2.668400 0.617822 1.463533 5 6 0 2.518517 -0.354436 4.002827 6 6 0 3.720233 0.027431 3.404275 7 7 0 3.805796 0.509501 2.158709 8 6 0 1.341802 -0.237849 3.266626 9 1 0 0.383570 -0.513361 3.699034 10 1 0 -1.044413 -0.502560 -0.198698 11 1 0 0.337622 -1.426806 0.311850 12 8 0 -0.479843 1.515111 1.199654 13 1 0 2.759809 1.023962 0.457066 14 1 0 4.658170 -0.051552 3.951466 15 1 0 2.507201 -0.729547 5.021870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366630 0.000000 3 C 2.419316 1.511657 0.000000 4 C 3.323733 2.532234 1.400485 0.000000 5 C 4.541479 3.800709 2.402367 2.723190 0.000000 6 C 5.006639 4.242401 2.733562 2.285037 1.395782 7 N 4.544854 3.784738 2.417114 1.337413 2.409200 8 C 3.291984 2.535358 1.397916 2.396493 1.392926 9 H 3.357883 2.752986 2.160602 3.390794 2.162301 10 H 1.011354 2.050739 3.352402 4.219389 5.510827 11 H 1.008898 2.084084 2.580146 3.307476 4.419229 12 O 2.275340 1.220995 2.400452 3.284233 4.510337 13 H 3.407788 2.742280 2.161645 1.089165 3.811905 14 H 6.071271 5.330029 3.821901 3.255312 2.161595 15 H 5.375907 4.693580 3.397895 3.808301 1.085950 6 7 8 9 10 6 C 0.000000 7 N 1.338337 0.000000 8 C 2.397135 2.803084 0.000000 9 H 3.393030 3.889791 1.086780 0.000000 10 H 5.997012 5.486908 4.215751 4.151092 0.000000 11 H 4.808321 4.380456 3.339565 3.508490 1.739227 12 O 4.971335 4.505301 3.265521 3.332728 2.518953 13 H 3.255998 2.062607 3.390654 4.303513 4.151193 14 H 1.088753 2.062838 3.391462 4.306878 7.067299 15 H 2.158953 3.379243 2.163518 2.511263 6.318213 11 12 13 14 15 11 H 0.000000 12 O 3.179830 0.000000 13 H 3.448817 3.359763 0.000000 14 H 5.814229 6.035402 4.119628 0.000000 15 H 5.232355 5.345115 4.896534 2.496420 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8759566 1.1183379 1.0235671 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.9283448695 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.74D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.022243 0.004766 -0.016403 Rot= 0.999998 0.000770 0.001360 0.000769 Ang= 0.20 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.978880002 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001052313 0.000548528 -0.001466596 2 6 -0.004279705 -0.003783526 0.004856329 3 6 0.001592797 0.004061420 -0.000061242 4 6 0.000185009 -0.001051257 -0.000456657 5 6 -0.000034159 -0.000085164 -0.000016453 6 6 0.000013000 0.000060029 0.000153825 7 7 -0.000025016 0.000075063 -0.000316882 8 6 -0.000457228 -0.000941167 -0.000487617 9 1 -0.000014136 -0.000115752 -0.000007761 10 1 -0.000021279 -0.000036103 0.000004654 11 1 0.000201787 0.000172312 -0.000324083 12 8 0.001831981 0.001168422 -0.001875806 13 1 0.000005699 -0.000079520 -0.000005565 14 1 0.000005200 -0.000041556 -0.000006345 15 1 -0.000056259 0.000048272 0.000010199 ------------------------------------------------------------------- Cartesian Forces: Max 0.004856329 RMS 0.001414826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001876175 RMS 0.000534345 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 20 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00211 0.01009 0.01645 0.01795 0.02128 Eigenvalues --- 0.02339 0.02402 0.02612 0.03548 0.03629 Eigenvalues --- 0.03839 0.11036 0.12058 0.14311 0.15039 Eigenvalues --- 0.15850 0.15998 0.16814 0.21957 0.23142 Eigenvalues --- 0.23974 0.24848 0.26569 0.32019 0.34978 Eigenvalues --- 0.35129 0.35293 0.35396 0.40563 0.42268 Eigenvalues --- 0.44448 0.45506 0.45970 0.47111 0.49520 Eigenvalues --- 0.55350 0.57113 0.932581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.44393643D-04 EMin= 2.10522312D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03060585 RMS(Int)= 0.00075413 Iteration 2 RMS(Cart)= 0.00082122 RMS(Int)= 0.00015930 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00015930 Iteration 1 RMS(Cart)= 0.00000604 RMS(Int)= 0.00000325 Iteration 2 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000363 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000410 Iteration 4 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58256 0.00008 0.00000 -0.00038 -0.00038 2.58218 R2 1.91118 0.00001 0.00000 0.00002 0.00002 1.91120 R3 1.90654 0.00001 0.00000 -0.00018 -0.00018 1.90636 R4 2.85662 0.00006 0.00000 0.00087 0.00087 2.85749 R5 2.30735 -0.00006 0.00000 -0.00024 -0.00024 2.30710 R6 2.64653 -0.00006 0.00000 0.00037 0.00041 2.64694 R7 2.64168 -0.00022 0.00000 -0.00163 -0.00159 2.64008 R8 2.52734 -0.00014 0.00000 -0.00129 -0.00128 2.52606 R9 2.05822 -0.00002 0.00000 -0.00037 -0.00037 2.05785 R10 2.63765 0.00018 0.00000 -0.00049 -0.00053 2.63712 R11 2.63225 -0.00004 0.00000 0.00148 0.00147 2.63372 R12 2.05215 -0.00001 0.00000 0.00007 0.00007 2.05222 R13 2.52909 0.00028 0.00000 0.00139 0.00136 2.53045 R14 2.05745 0.00000 0.00000 -0.00016 -0.00016 2.05729 R15 2.05372 0.00004 0.00000 0.00006 0.00006 2.05378 A1 2.06657 0.00005 0.00000 0.00117 0.00114 2.06771 A2 2.12783 -0.00007 0.00000 0.00034 0.00031 2.12814 A3 2.07405 -0.00003 0.00000 0.00084 0.00081 2.07487 A4 1.99492 0.00030 0.00000 0.00021 -0.00037 1.99455 A5 2.14713 0.00046 0.00000 0.00315 0.00256 2.14969 A6 2.13893 -0.00060 0.00000 0.00058 -0.00001 2.13892 A7 2.10773 0.00036 0.00000 -0.00356 -0.00402 2.10371 A8 2.11518 -0.00071 0.00000 0.00523 0.00478 2.11996 A9 2.05643 0.00042 0.00000 0.00269 0.00236 2.05879 A10 2.16345 -0.00012 0.00000 -0.00100 -0.00094 2.16251 A11 2.09429 0.00006 0.00000 -0.00065 -0.00068 2.09360 A12 2.02545 0.00006 0.00000 0.00165 0.00162 2.02707 A13 2.06892 0.00000 0.00000 0.00014 0.00010 2.06902 A14 2.10120 0.00005 0.00000 0.00047 0.00048 2.10169 A15 2.11306 -0.00005 0.00000 -0.00059 -0.00058 2.11248 A16 2.15639 0.00006 0.00000 0.00042 0.00036 2.15675 A17 2.10172 -0.00004 0.00000 0.00053 0.00055 2.10227 A18 2.02506 -0.00003 0.00000 -0.00091 -0.00089 2.02417 A19 2.04717 -0.00012 0.00000 -0.00009 -0.00010 2.04707 A20 2.07369 -0.00022 0.00000 -0.00153 -0.00150 2.07219 A21 2.09961 0.00013 0.00000 0.00235 0.00233 2.10194 A22 2.10988 0.00010 0.00000 -0.00083 -0.00086 2.10902 D1 -3.09987 0.00131 0.00000 0.01886 0.01890 -3.08098 D2 0.11146 -0.00136 0.00000 -0.04331 -0.04335 0.06811 D3 -0.14408 0.00100 0.00000 0.03368 0.03372 -0.11036 D4 3.06725 -0.00166 0.00000 -0.02849 -0.02852 3.03872 D5 1.65806 -0.00188 0.00000 0.00000 0.00001 1.65807 D6 -1.57980 -0.00104 0.00000 0.05450 0.05449 -1.52531 D7 -1.55290 0.00082 0.00000 0.06196 0.06194 -1.49097 D8 1.49242 0.00166 0.00000 0.11646 0.11642 1.60884 D9 3.07603 0.00034 0.00000 0.02842 0.02831 3.10434 D10 -0.06482 0.00036 0.00000 0.03136 0.03127 -0.03355 D11 0.02755 -0.00041 0.00000 -0.02444 -0.02445 0.00310 D12 -3.11330 -0.00039 0.00000 -0.02150 -0.02148 -3.13479 D13 -3.07274 -0.00040 0.00000 -0.02362 -0.02377 -3.09651 D14 0.06530 -0.00044 0.00000 -0.02890 -0.02902 0.03628 D15 -0.02468 0.00041 0.00000 0.02898 0.02901 0.00433 D16 3.11336 0.00038 0.00000 0.02371 0.02376 3.13713 D17 -0.01218 0.00014 0.00000 0.00555 0.00552 -0.00666 D18 3.12870 0.00012 0.00000 0.00272 0.00265 3.13135 D19 0.00721 -0.00012 0.00000 -0.00291 -0.00289 0.00432 D20 -3.14085 0.00004 0.00000 0.00412 0.00413 -3.13671 D21 -3.13000 -0.00015 0.00000 -0.00876 -0.00876 -3.13877 D22 0.00512 0.00001 0.00000 -0.00173 -0.00174 0.00338 D23 0.00873 -0.00017 0.00000 -0.01650 -0.01651 -0.00777 D24 -3.12928 -0.00014 0.00000 -0.01120 -0.01125 -3.14053 D25 -3.13727 -0.00014 0.00000 -0.01060 -0.01059 3.13532 D26 0.00790 -0.00011 0.00000 -0.00531 -0.00533 0.00257 D27 -0.00574 0.00014 0.00000 0.00859 0.00859 0.00286 D28 -3.14113 -0.00001 0.00000 0.00184 0.00185 -3.13927 Item Value Threshold Converged? Maximum Force 0.001844 0.000450 NO RMS Force 0.000411 0.000300 NO Maximum Displacement 0.136856 0.001800 NO RMS Displacement 0.030731 0.001200 NO Predicted change in Energy=-2.291778D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.233508 -0.607490 0.420657 2 6 0 0.156897 0.486378 1.140499 3 6 0 1.404072 0.273068 1.968479 4 6 0 2.660773 0.638337 1.469233 5 6 0 2.518767 -0.366225 3.996963 6 6 0 3.717914 0.024845 3.399856 7 7 0 3.800232 0.518331 2.157773 8 6 0 1.339225 -0.243953 3.264742 9 1 0 0.384400 -0.536389 3.693640 10 1 0 -1.029546 -0.519249 -0.196911 11 1 0 0.327336 -1.444835 0.376033 12 8 0 -0.449520 1.545905 1.127233 13 1 0 2.748060 1.050762 0.465171 14 1 0 4.658089 -0.061579 3.941894 15 1 0 2.510983 -0.757907 5.009828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366431 0.000000 3 C 2.419256 1.512117 0.000000 4 C 3.320912 2.529932 1.400702 0.000000 5 C 4.519202 3.803254 2.401246 2.723735 0.000000 6 C 4.988908 4.242470 2.732090 2.285000 1.395502 7 N 4.533883 3.782824 2.416106 1.336733 2.409815 8 C 3.270239 2.538442 1.397073 2.397662 1.393707 9 H 3.331558 2.759771 2.161279 3.392616 2.162517 10 H 1.011362 2.051243 3.352488 4.211234 5.495681 11 H 1.008804 2.083997 2.578068 3.313551 4.367711 12 O 2.276624 1.220866 2.400753 3.258000 4.549980 13 H 3.411968 2.736554 2.161261 1.088969 3.812346 14 H 6.051847 5.329991 3.820338 3.254721 2.161606 15 H 5.349331 4.696985 3.396758 3.808904 1.085989 6 7 8 9 10 6 C 0.000000 7 N 1.339057 0.000000 8 C 2.397639 2.804107 0.000000 9 H 3.393170 3.890916 1.086812 0.000000 10 H 5.980898 5.472464 4.203558 4.139555 0.000000 11 H 4.774881 4.369168 3.287959 3.440210 1.739570 12 O 4.984570 4.492028 3.312423 3.408491 2.520842 13 H 3.256608 2.062875 3.390974 4.304526 4.144103 14 H 1.088671 2.062838 3.392147 4.307144 7.048997 15 H 2.159025 3.380112 2.163907 2.510732 6.300987 11 12 13 14 15 11 H 0.000000 12 O 3.179990 0.000000 13 H 3.477910 3.302728 0.000000 14 H 5.777905 6.049297 4.119845 0.000000 15 H 5.168389 5.398766 4.897080 2.497082 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8710294 1.1199154 1.0237210 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.9665909356 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.73D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.012290 0.005902 -0.017826 Rot= 0.999993 0.002619 0.001562 0.002376 Ang= 0.44 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.979102333 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000241704 -0.000233498 0.000246973 2 6 0.000621012 0.000200376 -0.000177953 3 6 -0.000211144 -0.000518410 -0.000477537 4 6 -0.000314691 0.000501971 0.000051978 5 6 -0.000219528 -0.000238599 -0.000044319 6 6 0.000073141 -0.000010501 -0.000087336 7 7 0.000034408 -0.000074134 0.000116515 8 6 0.000343450 0.000134073 0.000388551 9 1 -0.000064862 0.000033599 -0.000042612 10 1 0.000037334 0.000032451 0.000072899 11 1 -0.000023865 0.000022360 -0.000039337 12 8 -0.000079603 0.000106561 -0.000049474 13 1 0.000014350 0.000029463 -0.000035712 14 1 -0.000015278 0.000013782 0.000098423 15 1 0.000046980 0.000000506 -0.000021059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000621012 RMS 0.000211166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000431456 RMS 0.000112088 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 20 out of 73 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= -2.22D-04 DEPred=-2.29D-04 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 8.3347D-01 5.2850D-01 Trust test= 9.70D-01 RLast= 1.76D-01 DXMaxT set to 5.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.01010 0.01648 0.01811 0.02130 Eigenvalues --- 0.02336 0.02405 0.02624 0.03571 0.03638 Eigenvalues --- 0.03815 0.11033 0.12055 0.14255 0.15071 Eigenvalues --- 0.15857 0.15997 0.16808 0.21980 0.23199 Eigenvalues --- 0.24000 0.24849 0.26598 0.32050 0.34979 Eigenvalues --- 0.35132 0.35293 0.35396 0.40578 0.42313 Eigenvalues --- 0.44453 0.45503 0.45986 0.47111 0.49518 Eigenvalues --- 0.55355 0.57117 0.932601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.32876874D-06 EMin= 2.10910181D-03 Quartic linear search produced a step of 0.00409. Iteration 1 RMS(Cart)= 0.00228699 RMS(Int)= 0.00000230 Iteration 2 RMS(Cart)= 0.00000331 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58218 0.00007 0.00000 0.00022 0.00022 2.58240 R2 1.91120 -0.00007 0.00000 -0.00013 -0.00013 1.91106 R3 1.90636 -0.00003 0.00000 0.00000 0.00000 1.90637 R4 2.85749 -0.00027 0.00000 -0.00093 -0.00092 2.85656 R5 2.30710 0.00013 0.00000 0.00025 0.00025 2.30735 R6 2.64694 -0.00012 0.00000 -0.00017 -0.00017 2.64677 R7 2.64008 0.00024 -0.00001 0.00049 0.00048 2.64057 R8 2.52606 0.00018 -0.00001 0.00027 0.00027 2.52633 R9 2.05785 0.00005 0.00000 0.00013 0.00013 2.05798 R10 2.63712 0.00001 0.00000 0.00005 0.00005 2.63717 R11 2.63372 -0.00019 0.00001 -0.00041 -0.00041 2.63332 R12 2.05222 -0.00002 0.00000 -0.00007 -0.00007 2.05215 R13 2.53045 0.00004 0.00001 0.00002 0.00003 2.53048 R14 2.05729 0.00003 0.00000 0.00008 0.00008 2.05737 R15 2.05378 0.00003 0.00000 0.00009 0.00009 2.05386 A1 2.06771 -0.00007 0.00000 -0.00066 -0.00066 2.06705 A2 2.12814 0.00006 0.00000 0.00041 0.00041 2.12855 A3 2.07487 0.00001 0.00000 -0.00026 -0.00026 2.07461 A4 1.99455 0.00000 0.00000 -0.00002 -0.00002 1.99453 A5 2.14969 -0.00006 0.00001 -0.00029 -0.00028 2.14941 A6 2.13892 0.00005 0.00000 0.00031 0.00030 2.13923 A7 2.10371 -0.00001 -0.00002 0.00010 0.00008 2.10379 A8 2.11996 0.00003 0.00002 0.00007 0.00008 2.12004 A9 2.05879 -0.00002 0.00001 -0.00010 -0.00009 2.05870 A10 2.16251 -0.00012 0.00000 -0.00040 -0.00040 2.16211 A11 2.09360 0.00007 0.00000 0.00033 0.00033 2.09393 A12 2.02707 0.00005 0.00001 0.00007 0.00007 2.02714 A13 2.06902 -0.00006 0.00000 -0.00032 -0.00032 2.06870 A14 2.10169 -0.00002 0.00000 -0.00015 -0.00015 2.10154 A15 2.11248 0.00008 0.00000 0.00047 0.00047 2.11295 A16 2.15675 -0.00001 0.00000 0.00000 0.00000 2.15675 A17 2.10227 -0.00008 0.00000 -0.00042 -0.00042 2.10185 A18 2.02417 0.00009 0.00000 0.00042 0.00041 2.02458 A19 2.04707 0.00009 0.00000 0.00038 0.00037 2.04745 A20 2.07219 0.00012 -0.00001 0.00046 0.00045 2.07264 A21 2.10194 -0.00014 0.00001 -0.00081 -0.00080 2.10114 A22 2.10902 0.00002 0.00000 0.00037 0.00036 2.10938 D1 -3.08098 -0.00014 0.00008 0.00021 0.00029 -3.08069 D2 0.06811 0.00010 -0.00018 0.00045 0.00027 0.06838 D3 -0.11036 -0.00014 0.00014 -0.00329 -0.00315 -0.11351 D4 3.03872 0.00010 -0.00012 -0.00304 -0.00316 3.03556 D5 1.65807 0.00043 0.00000 0.00000 0.00000 1.65806 D6 -1.52531 0.00030 0.00022 0.00192 0.00214 -1.52318 D7 -1.49097 0.00019 0.00025 -0.00025 0.00001 -1.49096 D8 1.60884 0.00006 0.00048 0.00167 0.00215 1.61098 D9 3.10434 0.00000 0.00012 0.00320 0.00332 3.10765 D10 -0.03355 -0.00005 0.00013 0.00304 0.00316 -0.03038 D11 0.00310 0.00012 -0.00010 0.00135 0.00125 0.00434 D12 -3.13479 0.00008 -0.00009 0.00118 0.00109 -3.13369 D13 -3.09651 -0.00003 -0.00010 -0.00515 -0.00525 -3.10176 D14 0.03628 0.00005 -0.00012 -0.00265 -0.00277 0.03351 D15 0.00433 -0.00016 0.00012 -0.00328 -0.00316 0.00117 D16 3.13713 -0.00008 0.00010 -0.00078 -0.00068 3.13644 D17 -0.00666 -0.00002 0.00002 0.00074 0.00077 -0.00590 D18 3.13135 0.00002 0.00001 0.00090 0.00091 3.13227 D19 0.00432 -0.00001 -0.00001 -0.00111 -0.00112 0.00320 D20 -3.13671 -0.00007 0.00002 -0.00219 -0.00217 -3.13889 D21 -3.13877 0.00004 -0.00004 0.00077 0.00074 -3.13803 D22 0.00338 -0.00001 -0.00001 -0.00031 -0.00031 0.00307 D23 -0.00777 0.00011 -0.00007 0.00318 0.00312 -0.00466 D24 -3.14053 0.00003 -0.00005 0.00068 0.00063 -3.13990 D25 3.13532 0.00006 -0.00004 0.00129 0.00125 3.13657 D26 0.00257 -0.00002 -0.00002 -0.00121 -0.00124 0.00133 D27 0.00286 -0.00004 0.00004 -0.00087 -0.00083 0.00202 D28 -3.13927 0.00002 0.00001 0.00016 0.00017 -3.13910 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.006815 0.001800 NO RMS Displacement 0.002287 0.001200 NO Predicted change in Energy=-1.665722D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.232694 -0.609064 0.422428 2 6 0 0.156963 0.486512 1.140294 3 6 0 1.403574 0.275501 1.968820 4 6 0 2.660225 0.640337 1.469383 5 6 0 2.518552 -0.367726 3.996324 6 6 0 3.717747 0.023040 3.399053 7 7 0 3.799768 0.518584 2.157753 8 6 0 1.338887 -0.241453 3.265391 9 1 0 0.383570 -0.532782 3.694062 10 1 0 -1.028434 -0.521739 -0.195540 11 1 0 0.329572 -1.445426 0.377224 12 8 0 -0.450268 1.545689 1.124506 13 1 0 2.747719 1.053642 0.465629 14 1 0 4.657892 -0.064635 3.941026 15 1 0 2.511102 -0.760479 5.008739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366547 0.000000 3 C 2.418916 1.511628 0.000000 4 C 3.320557 2.529483 1.400612 0.000000 5 C 4.516673 3.803122 2.401602 2.724279 0.000000 6 C 4.986566 4.242167 2.732161 2.285396 1.395528 7 N 4.532515 3.782364 2.415892 1.336875 2.409856 8 C 3.269166 2.538289 1.397327 2.397735 1.393492 9 H 3.330043 2.758993 2.161062 3.392427 2.162581 10 H 1.011292 2.050899 3.351821 4.210533 5.493319 11 H 1.008805 2.084335 2.578419 3.312878 4.364740 12 O 2.276667 1.220997 2.400619 3.257878 4.552185 13 H 3.413110 2.736571 2.161437 1.089035 3.812953 14 H 6.049361 5.329749 3.820455 3.255254 2.161411 15 H 5.346549 4.697001 3.397202 3.809405 1.085953 6 7 8 9 10 6 C 0.000000 7 N 1.339073 0.000000 8 C 2.397248 2.803650 0.000000 9 H 3.393038 3.890504 1.086858 0.000000 10 H 5.978638 5.470995 4.202476 4.137980 0.000000 11 H 4.771538 4.366907 3.287822 3.440530 1.739378 12 O 4.986419 4.492811 3.313357 3.408511 2.520129 13 H 3.257003 2.063099 3.391274 4.304499 4.144671 14 H 1.088713 2.063149 3.391688 4.306969 7.046589 15 H 2.158931 3.380057 2.163963 2.511297 6.298398 11 12 13 14 15 11 H 0.000000 12 O 3.180149 0.000000 13 H 3.478590 3.302021 0.000000 14 H 5.774221 6.051382 4.120399 0.000000 15 H 5.165186 5.401424 4.897639 2.496582 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8707778 1.1200757 1.0238022 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.9738105810 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.72D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.000156 -0.000607 -0.000377 Rot= 1.000000 0.000126 0.000026 0.000016 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.979104128 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000232452 -0.000178093 0.000307758 2 6 0.000382782 0.000433652 -0.000289263 3 6 -0.000025300 -0.000619958 -0.000238518 4 6 -0.000188781 0.000426786 0.000154736 5 6 -0.000142285 0.000013019 0.000002285 6 6 0.000061187 0.000047400 -0.000120905 7 7 0.000062706 -0.000050037 0.000110033 8 6 0.000116049 -0.000086896 0.000088666 9 1 -0.000019949 0.000023137 -0.000013175 10 1 -0.000004627 0.000032182 0.000008618 11 1 -0.000007023 0.000027079 0.000004678 12 8 -0.000024614 -0.000037542 -0.000033061 13 1 0.000009295 -0.000001974 0.000010186 14 1 0.000001087 -0.000015301 0.000012804 15 1 0.000011925 -0.000013454 -0.000004843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000619958 RMS 0.000174983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000458804 RMS 0.000088804 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 20 out of 73 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= -1.79D-06 DEPred=-1.67D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-02 DXNew= 8.8882D-01 3.3565D-02 Trust test= 1.08D+00 RLast= 1.12D-02 DXMaxT set to 5.28D-01 ITU= 1 1 0 Eigenvalues --- 0.00211 0.00970 0.01664 0.01790 0.02093 Eigenvalues --- 0.02341 0.02572 0.02744 0.03538 0.03637 Eigenvalues --- 0.03794 0.11014 0.12026 0.14006 0.14670 Eigenvalues --- 0.15834 0.15997 0.16842 0.21593 0.23023 Eigenvalues --- 0.23633 0.25190 0.26681 0.31807 0.34940 Eigenvalues --- 0.35150 0.35292 0.35392 0.39046 0.42079 Eigenvalues --- 0.44385 0.45415 0.45926 0.47116 0.49463 Eigenvalues --- 0.55505 0.57355 0.935511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.12373349D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08354 -0.08354 Iteration 1 RMS(Cart)= 0.00046161 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58240 0.00001 0.00002 0.00006 0.00008 2.58248 R2 1.91106 0.00000 -0.00001 0.00002 0.00001 1.91107 R3 1.90637 -0.00002 0.00000 -0.00004 -0.00004 1.90632 R4 2.85656 -0.00006 -0.00008 -0.00020 -0.00028 2.85628 R5 2.30735 -0.00002 0.00002 -0.00001 0.00001 2.30736 R6 2.64677 -0.00006 -0.00001 -0.00017 -0.00018 2.64659 R7 2.64057 0.00005 0.00004 0.00013 0.00017 2.64074 R8 2.52633 0.00008 0.00002 0.00018 0.00020 2.52653 R9 2.05798 -0.00001 0.00001 -0.00004 -0.00003 2.05795 R10 2.63717 0.00006 0.00000 0.00018 0.00018 2.63735 R11 2.63332 -0.00009 -0.00003 -0.00021 -0.00025 2.63307 R12 2.05215 0.00000 -0.00001 0.00000 -0.00001 2.05214 R13 2.53048 -0.00008 0.00000 -0.00018 -0.00018 2.53030 R14 2.05737 0.00001 0.00001 0.00003 0.00003 2.05740 R15 2.05386 0.00001 0.00001 0.00002 0.00002 2.05389 A1 2.06705 -0.00003 -0.00006 -0.00020 -0.00025 2.06680 A2 2.12855 0.00000 0.00003 0.00000 0.00004 2.12859 A3 2.07461 0.00002 -0.00002 0.00024 0.00022 2.07483 A4 1.99453 -0.00002 0.00000 -0.00011 -0.00011 1.99442 A5 2.14941 -0.00006 -0.00002 -0.00024 -0.00026 2.14914 A6 2.13923 0.00008 0.00003 0.00035 0.00037 2.13960 A7 2.10379 0.00000 0.00001 -0.00006 -0.00005 2.10373 A8 2.12004 0.00000 0.00001 0.00007 0.00008 2.12012 A9 2.05870 -0.00001 -0.00001 0.00000 -0.00001 2.05869 A10 2.16211 0.00000 -0.00003 -0.00001 -0.00005 2.16206 A11 2.09393 0.00001 0.00003 0.00008 0.00011 2.09404 A12 2.02714 -0.00001 0.00001 -0.00007 -0.00006 2.02708 A13 2.06870 0.00000 -0.00003 -0.00003 -0.00006 2.06864 A14 2.10154 -0.00001 -0.00001 -0.00007 -0.00009 2.10145 A15 2.11295 0.00001 0.00004 0.00011 0.00015 2.11309 A16 2.15675 0.00000 0.00000 0.00003 0.00003 2.15678 A17 2.10185 -0.00002 -0.00004 -0.00012 -0.00015 2.10170 A18 2.02458 0.00001 0.00003 0.00009 0.00013 2.02471 A19 2.04745 0.00000 0.00003 -0.00001 0.00002 2.04746 A20 2.07264 0.00002 0.00004 0.00003 0.00007 2.07272 A21 2.10114 -0.00004 -0.00007 -0.00024 -0.00030 2.10084 A22 2.10938 0.00002 0.00003 0.00020 0.00023 2.10961 D1 -3.08069 -0.00013 0.00002 0.00011 0.00013 -3.08056 D2 0.06838 0.00013 0.00002 -0.00001 0.00001 0.06840 D3 -0.11351 -0.00013 -0.00026 0.00041 0.00014 -0.11337 D4 3.03556 0.00013 -0.00026 0.00029 0.00003 3.03559 D5 1.65806 0.00046 0.00000 0.00000 0.00000 1.65806 D6 -1.52318 0.00030 0.00018 0.00041 0.00059 -1.52258 D7 -1.49096 0.00021 0.00000 0.00011 0.00011 -1.49085 D8 1.61098 0.00005 0.00018 0.00052 0.00070 1.61169 D9 3.10765 -0.00007 0.00028 0.00050 0.00077 3.10843 D10 -0.03038 -0.00009 0.00026 0.00024 0.00050 -0.02988 D11 0.00434 0.00008 0.00010 0.00010 0.00020 0.00454 D12 -3.13369 0.00006 0.00009 -0.00016 -0.00007 -3.13376 D13 -3.10176 0.00009 -0.00044 0.00001 -0.00043 -3.10219 D14 0.03351 0.00008 -0.00023 -0.00077 -0.00101 0.03250 D15 0.00117 -0.00007 -0.00026 0.00041 0.00015 0.00132 D16 3.13644 -0.00007 -0.00006 -0.00037 -0.00043 3.13601 D17 -0.00590 -0.00004 0.00006 -0.00034 -0.00027 -0.00617 D18 3.13227 -0.00002 0.00008 -0.00009 -0.00001 3.13225 D19 0.00320 0.00003 -0.00009 0.00044 0.00034 0.00354 D20 -3.13889 0.00001 -0.00018 0.00052 0.00034 -3.13854 D21 -3.13803 0.00003 0.00006 -0.00007 -0.00001 -3.13804 D22 0.00307 0.00000 -0.00003 0.00001 -0.00001 0.00306 D23 -0.00466 0.00002 0.00026 -0.00066 -0.00040 -0.00506 D24 -3.13990 0.00002 0.00005 0.00013 0.00018 -3.13971 D25 3.13657 0.00002 0.00010 -0.00015 -0.00005 3.13653 D26 0.00133 0.00002 -0.00010 0.00064 0.00054 0.00187 D27 0.00202 -0.00002 -0.00007 0.00007 0.00000 0.00202 D28 -3.13910 0.00000 0.00001 -0.00002 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001434 0.001800 YES RMS Displacement 0.000462 0.001200 YES Predicted change in Energy=-1.187942D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3665 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0113 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0088 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5116 -DE/DX = -0.0001 ! ! R5 R(2,12) 1.221 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4006 -DE/DX = -0.0001 ! ! R7 R(3,8) 1.3973 -DE/DX = 0.0001 ! ! R8 R(4,7) 1.3369 -DE/DX = 0.0001 ! ! R9 R(4,13) 1.089 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3955 -DE/DX = 0.0001 ! ! R11 R(5,8) 1.3935 -DE/DX = -0.0001 ! ! R12 R(5,15) 1.086 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3391 -DE/DX = -0.0001 ! ! R14 R(6,14) 1.0887 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,10) 118.4335 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.9569 -DE/DX = 0.0 ! ! A3 A(10,1,11) 118.8664 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.2779 -DE/DX = 0.0 ! ! A5 A(1,2,12) 123.1518 -DE/DX = -0.0001 ! ! A6 A(3,2,12) 122.5688 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 120.5381 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.4696 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.9549 -DE/DX = 0.0 ! ! A10 A(3,4,7) 123.8795 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.9736 -DE/DX = 0.0 ! ! A12 A(7,4,13) 116.1466 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.5278 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.4093 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.0629 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.5729 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.4271 -DE/DX = 0.0 ! ! A18 A(7,6,14) 116.0 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.31 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.7538 -DE/DX = 0.0 ! ! A21 A(3,8,9) 120.3865 -DE/DX = 0.0 ! ! A22 A(5,8,9) 120.8587 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -176.5107 -DE/DX = -0.0001 ! ! D2 D(10,1,2,12) 3.918 -DE/DX = 0.0001 ! ! D3 D(11,1,2,3) -6.5036 -DE/DX = -0.0001 ! ! D4 D(11,1,2,12) 173.925 -DE/DX = 0.0001 ! ! D5 D(1,2,3,4) 95.0001 -DE/DX = 0.0005 ! ! D6 D(1,2,3,8) -87.2715 -DE/DX = 0.0003 ! ! D7 D(12,2,3,4) -85.4258 -DE/DX = 0.0002 ! ! D8 D(12,2,3,8) 92.3026 -DE/DX = 0.0 ! ! D9 D(2,3,4,7) 178.0555 -DE/DX = -0.0001 ! ! D10 D(2,3,4,13) -1.7408 -DE/DX = -0.0001 ! ! D11 D(8,3,4,7) 0.2489 -DE/DX = 0.0001 ! ! D12 D(8,3,4,13) -179.5474 -DE/DX = 0.0001 ! ! D13 D(2,3,8,5) -177.718 -DE/DX = 0.0001 ! ! D14 D(2,3,8,9) 1.9198 -DE/DX = 0.0001 ! ! D15 D(4,3,8,5) 0.0671 -DE/DX = -0.0001 ! ! D16 D(4,3,8,9) 179.7049 -DE/DX = -0.0001 ! ! D17 D(3,4,7,6) -0.3378 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 179.4656 -DE/DX = 0.0 ! ! D19 D(8,5,6,7) 0.1833 -DE/DX = 0.0 ! ! D20 D(8,5,6,14) -179.8449 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) -179.7959 -DE/DX = 0.0 ! ! D22 D(15,5,6,14) 0.176 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) -0.2668 -DE/DX = 0.0 ! ! D24 D(6,5,8,9) -179.9028 -DE/DX = 0.0 ! ! D25 D(15,5,8,3) 179.7123 -DE/DX = 0.0 ! ! D26 D(15,5,8,9) 0.0762 -DE/DX = 0.0 ! ! D27 D(5,6,7,4) 0.1158 -DE/DX = 0.0 ! ! D28 D(14,6,7,4) -179.8572 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01486398 RMS(Int)= 0.00798982 Iteration 2 RMS(Cart)= 0.00017547 RMS(Int)= 0.00798905 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00798905 Iteration 1 RMS(Cart)= 0.00810127 RMS(Int)= 0.00435167 Iteration 2 RMS(Cart)= 0.00441431 RMS(Int)= 0.00486123 Iteration 3 RMS(Cart)= 0.00240449 RMS(Int)= 0.00548995 Iteration 4 RMS(Cart)= 0.00130947 RMS(Int)= 0.00590384 Iteration 5 RMS(Cart)= 0.00071306 RMS(Int)= 0.00614578 Iteration 6 RMS(Cart)= 0.00038826 RMS(Int)= 0.00628180 Iteration 7 RMS(Cart)= 0.00021140 RMS(Int)= 0.00635704 Iteration 8 RMS(Cart)= 0.00011510 RMS(Int)= 0.00639834 Iteration 9 RMS(Cart)= 0.00006267 RMS(Int)= 0.00642092 Iteration 10 RMS(Cart)= 0.00003412 RMS(Int)= 0.00643325 Iteration 11 RMS(Cart)= 0.00001858 RMS(Int)= 0.00643997 Iteration 12 RMS(Cart)= 0.00001011 RMS(Int)= 0.00644363 Iteration 13 RMS(Cart)= 0.00000551 RMS(Int)= 0.00644562 Iteration 14 RMS(Cart)= 0.00000300 RMS(Int)= 0.00644671 Iteration 15 RMS(Cart)= 0.00000163 RMS(Int)= 0.00644730 Iteration 16 RMS(Cart)= 0.00000089 RMS(Int)= 0.00644762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.256300 -0.617472 0.445165 2 6 0 0.177646 0.491699 1.115526 3 6 0 1.418506 0.267310 1.948899 4 6 0 2.676181 0.658715 1.472368 5 6 0 2.515761 -0.376972 3.986526 6 6 0 3.717974 0.030766 3.407086 7 7 0 3.808896 0.541811 2.172988 8 6 0 1.343773 -0.255843 3.242732 9 1 0 0.385923 -0.556923 3.658886 10 1 0 -1.063464 -0.530312 -0.157858 11 1 0 0.283114 -1.469512 0.416971 12 8 0 -0.417102 1.557852 1.094156 13 1 0 2.770697 1.088721 0.476295 14 1 0 4.652426 -0.052255 3.959586 15 1 0 2.500145 -0.777585 4.995763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366730 0.000000 3 C 2.418476 1.511487 0.000000 4 C 3.359054 2.529409 1.400724 0.000000 5 C 4.503709 3.803158 2.402289 2.723852 0.000000 6 C 4.998804 4.242362 2.733097 2.285341 1.395463 7 N 4.566741 3.782422 2.416513 1.337003 2.409415 8 C 3.243052 2.538440 1.397597 2.397064 1.393362 9 H 3.277822 2.758925 2.160936 3.391743 2.162392 10 H 1.011310 2.050943 3.351835 4.249279 5.478164 11 H 1.008829 2.084574 2.579238 3.371941 4.349721 12 O 2.275759 1.221010 2.401154 3.243438 4.550937 13 H 3.474878 2.736598 2.161412 1.089036 3.812475 14 H 6.063515 5.329936 3.821416 3.255345 2.161366 15 H 5.322741 4.696949 3.397813 3.808971 1.085954 6 7 8 9 10 6 C 0.000000 7 N 1.338817 0.000000 8 C 2.397079 2.803112 0.000000 9 H 3.392838 3.889968 1.086881 0.000000 10 H 5.990475 5.506558 4.175420 4.082765 0.000000 11 H 4.794777 4.422686 3.253139 3.369481 1.739483 12 O 4.978001 4.478311 3.317612 3.419790 2.519077 13 H 3.256707 2.062943 3.390743 4.303973 4.210013 14 H 1.088737 2.063102 3.391535 4.306757 7.060686 15 H 2.158804 3.379600 2.163916 2.511149 6.270588 11 12 13 14 15 11 H 0.000000 12 O 3.180223 0.000000 13 H 3.568774 3.280838 0.000000 14 H 5.800830 6.041791 4.120200 0.000000 15 H 5.134134 5.402512 4.897131 2.496413 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8741713 1.1211784 1.0216382 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.9534448150 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.73D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.022922 0.002071 -0.017201 Rot= 0.999998 0.000857 0.001438 0.000615 Ang= 0.20 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.979081590 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000434848 0.000149301 -0.000662856 2 6 -0.003453312 -0.002339456 0.004195066 3 6 0.001357167 0.002274627 -0.000670244 4 6 0.000042392 -0.000059876 0.000063795 5 6 -0.000067081 -0.000058823 -0.000033035 6 6 0.000025751 0.000101414 0.000057036 7 7 0.000021746 0.000048521 -0.000195327 8 6 -0.000336389 -0.000951857 -0.000425944 9 1 -0.000014760 -0.000091881 -0.000033212 10 1 -0.000011794 -0.000029828 0.000022873 11 1 0.000201975 0.000154441 -0.000341090 12 8 0.001840519 0.000884272 -0.001991543 13 1 -0.000001117 -0.000081027 0.000007823 14 1 0.000003052 -0.000048297 -0.000006877 15 1 -0.000042996 0.000048470 0.000013536 ------------------------------------------------------------------- Cartesian Forces: Max 0.004195066 RMS 0.001082472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001739201 RMS 0.000420063 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 21 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00211 0.00970 0.01663 0.01789 0.02093 Eigenvalues --- 0.02341 0.02572 0.02744 0.03537 0.03637 Eigenvalues --- 0.03793 0.11015 0.12026 0.14011 0.14682 Eigenvalues --- 0.15833 0.15998 0.16841 0.21588 0.23007 Eigenvalues --- 0.23629 0.25185 0.26678 0.31782 0.34940 Eigenvalues --- 0.35148 0.35292 0.35392 0.39044 0.42080 Eigenvalues --- 0.44382 0.45410 0.45925 0.47115 0.49467 Eigenvalues --- 0.55501 0.57357 0.935521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.22926940D-04 EMin= 2.11390450D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02972736 RMS(Int)= 0.00071879 Iteration 2 RMS(Cart)= 0.00078537 RMS(Int)= 0.00014869 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00014869 Iteration 1 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58275 0.00007 0.00000 0.00019 0.00019 2.58294 R2 1.91110 -0.00001 0.00000 -0.00012 -0.00012 1.91098 R3 1.90641 -0.00001 0.00000 -0.00026 -0.00026 1.90615 R4 2.85630 -0.00004 0.00000 -0.00110 -0.00110 2.85519 R5 2.30737 -0.00009 0.00000 -0.00002 -0.00002 2.30735 R6 2.64699 -0.00006 0.00000 -0.00024 -0.00020 2.64679 R7 2.64108 -0.00015 0.00000 -0.00048 -0.00044 2.64063 R8 2.52657 -0.00009 0.00000 -0.00040 -0.00040 2.52617 R9 2.05798 -0.00004 0.00000 -0.00032 -0.00032 2.05766 R10 2.63704 0.00017 0.00000 -0.00002 -0.00006 2.63699 R11 2.63307 -0.00006 0.00000 0.00036 0.00036 2.63343 R12 2.05216 -0.00001 0.00000 -0.00001 -0.00001 2.05214 R13 2.53000 0.00015 0.00000 0.00070 0.00066 2.53066 R14 2.05742 0.00000 0.00000 0.00000 0.00000 2.05742 R15 2.05391 0.00003 0.00000 0.00016 0.00016 2.05407 A1 2.06682 0.00003 0.00000 -0.00058 -0.00058 2.06624 A2 2.12864 -0.00006 0.00000 0.00049 0.00049 2.12913 A3 2.07474 -0.00002 0.00000 0.00063 0.00063 2.07537 A4 1.99392 0.00029 0.00000 -0.00017 -0.00072 1.99320 A5 2.14764 0.00031 0.00000 0.00153 0.00098 2.14863 A6 2.14023 -0.00049 0.00000 0.00166 0.00111 2.14135 A7 2.10372 0.00041 0.00000 -0.00349 -0.00393 2.09979 A8 2.12010 -0.00068 0.00000 0.00474 0.00430 2.12440 A9 2.05732 0.00029 0.00000 0.00184 0.00155 2.05887 A10 2.16274 -0.00005 0.00000 -0.00118 -0.00111 2.16163 A11 2.09373 0.00002 0.00000 -0.00019 -0.00023 2.09350 A12 2.02672 0.00003 0.00000 0.00137 0.00134 2.02805 A13 2.06870 0.00001 0.00000 -0.00034 -0.00037 2.06833 A14 2.10142 0.00003 0.00000 0.00002 0.00003 2.10145 A15 2.11306 -0.00004 0.00000 0.00033 0.00033 2.11339 A16 2.15651 0.00005 0.00000 0.00038 0.00033 2.15684 A17 2.10184 -0.00004 0.00000 -0.00026 -0.00024 2.10160 A18 2.02483 -0.00002 0.00000 -0.00010 -0.00008 2.02475 A19 2.04753 -0.00012 0.00000 0.00028 0.00027 2.04780 A20 2.07344 -0.00018 0.00000 -0.00068 -0.00062 2.07282 A21 2.10050 0.00008 0.00000 0.00047 0.00043 2.10093 A22 2.10923 0.00010 0.00000 0.00020 0.00016 2.10940 D1 -3.10450 0.00099 0.00000 0.02144 0.02144 -3.08305 D2 0.09234 -0.00105 0.00000 -0.03855 -0.03855 0.05379 D3 -0.13732 0.00068 0.00000 0.02511 0.02511 -0.11220 D4 3.05952 -0.00136 0.00000 -0.03487 -0.03487 3.02464 D5 1.74533 -0.00071 0.00000 0.00000 0.00000 1.74533 D6 -1.46636 -0.00032 0.00000 0.05304 0.05303 -1.41333 D7 -1.45124 0.00135 0.00000 0.05970 0.05971 -1.39154 D8 1.62026 0.00174 0.00000 0.11274 0.11273 1.73299 D9 3.09315 0.00013 0.00000 0.03026 0.03015 3.12330 D10 -0.04688 0.00013 0.00000 0.03242 0.03234 -0.01454 D11 0.01918 -0.00021 0.00000 -0.02104 -0.02103 -0.00185 D12 -3.12085 -0.00021 0.00000 -0.01887 -0.01884 -3.13970 D13 -3.08584 -0.00016 0.00000 -0.02720 -0.02731 -3.11315 D14 0.05060 -0.00018 0.00000 -0.03132 -0.03142 0.01918 D15 -0.01254 0.00023 0.00000 0.02427 0.02429 0.01176 D16 3.12390 0.00020 0.00000 0.02014 0.02019 -3.13910 D17 -0.01206 0.00006 0.00000 0.00519 0.00516 -0.00690 D18 3.12802 0.00005 0.00000 0.00311 0.00305 3.13107 D19 0.00703 -0.00007 0.00000 -0.00296 -0.00294 0.00409 D20 -3.13913 0.00004 0.00000 0.00264 0.00265 -3.13648 D21 -3.13294 -0.00008 0.00000 -0.00742 -0.00742 -3.14037 D22 0.00409 0.00003 0.00000 -0.00183 -0.00184 0.00225 D23 0.00049 -0.00010 0.00000 -0.01330 -0.01331 -0.01282 D24 -3.13592 -0.00008 0.00000 -0.00915 -0.00919 3.13808 D25 3.14045 -0.00009 0.00000 -0.00881 -0.00880 3.13165 D26 0.00403 -0.00007 0.00000 -0.00466 -0.00467 -0.00064 D27 -0.00143 0.00009 0.00000 0.00719 0.00719 0.00576 D28 -3.13864 -0.00001 0.00000 0.00182 0.00183 -3.13681 Item Value Threshold Converged? Maximum Force 0.001808 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.137863 0.001800 NO RMS Displacement 0.029859 0.001200 NO Predicted change in Energy=-2.175660D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.254385 -0.624132 0.467652 2 6 0 0.173914 0.499963 1.116650 3 6 0 1.410000 0.294713 1.960923 4 6 0 2.667387 0.679385 1.478490 5 6 0 2.515666 -0.389040 3.980491 6 6 0 3.715594 0.026217 3.401728 7 7 0 3.802748 0.549463 2.172099 8 6 0 1.341053 -0.259143 3.241982 9 1 0 0.385648 -0.573390 3.654224 10 1 0 -1.046649 -0.546784 -0.156009 11 1 0 0.275991 -1.482066 0.478177 12 8 0 -0.387631 1.579960 1.021202 13 1 0 2.758177 1.116130 0.485191 14 1 0 4.652274 -0.065511 3.949054 15 1 0 2.504391 -0.805764 4.983235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366832 0.000000 3 C 2.417501 1.510904 0.000000 4 C 3.355250 2.525970 1.400621 0.000000 5 C 4.479787 3.804696 2.401806 2.724805 0.000000 6 C 4.979205 4.241404 2.731991 2.285654 1.395432 7 N 4.554426 3.779531 2.415520 1.336794 2.409907 8 C 3.221109 2.540765 1.397362 2.397895 1.393551 9 H 3.250609 2.763367 2.161057 3.392580 2.162733 10 H 1.011246 2.050638 3.350320 4.239003 5.461283 11 H 1.008693 2.084827 2.577101 3.375095 4.298494 12 O 2.276443 1.220998 2.401335 3.217651 4.589497 13 H 3.479131 2.730717 2.161040 1.088867 3.813328 14 H 6.042146 5.328975 3.820310 3.255509 2.161193 15 H 5.294745 4.699630 3.397516 3.809918 1.085947 6 7 8 9 10 6 C 0.000000 7 N 1.339168 0.000000 8 C 2.396955 2.803290 0.000000 9 H 3.392908 3.890253 1.086966 0.000000 10 H 5.972000 5.489854 4.162956 4.070634 0.000000 11 H 4.759509 4.408457 3.204452 3.305297 1.739633 12 O 4.991740 4.466067 3.361920 3.488220 2.518565 13 H 3.257414 2.063467 3.391093 4.304201 4.201562 14 H 1.088738 2.063361 3.391405 4.306851 7.039950 15 H 2.158789 3.380068 2.164281 2.511840 6.252103 11 12 13 14 15 11 H 0.000000 12 O 3.179822 0.000000 13 H 3.593316 3.224679 0.000000 14 H 5.762418 6.056445 4.120949 0.000000 15 H 5.071360 5.454647 4.898008 2.496179 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8702796 1.1252962 1.0202560 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.0448618904 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.71D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.011331 0.001585 -0.016892 Rot= 0.999993 0.002768 0.001509 0.002154 Ang= 0.44 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.979298687 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000852011 -0.000336470 0.001053071 2 6 0.000950319 0.000864659 -0.001153760 3 6 -0.000039497 -0.001882642 -0.000453470 4 6 -0.000063678 0.001295107 0.000621831 5 6 0.000008289 -0.000079232 -0.000009383 6 6 0.000002672 0.000007692 -0.000009155 7 7 0.000004004 0.000009384 -0.000037669 8 6 -0.000067409 0.000008802 0.000028478 9 1 0.000013257 0.000011199 0.000003406 10 1 0.000008922 -0.000016379 -0.000002693 11 1 0.000001617 -0.000020851 -0.000031832 12 8 0.000065973 0.000114596 -0.000006555 13 1 -0.000019841 0.000018105 0.000004430 14 1 -0.000000794 0.000007493 -0.000013329 15 1 -0.000011822 -0.000001462 0.000006632 ------------------------------------------------------------------- Cartesian Forces: Max 0.001882642 RMS 0.000489533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001480382 RMS 0.000274295 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 21 out of 73 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= -2.17D-04 DEPred=-2.18D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 8.8882D-01 5.1029D-01 Trust test= 9.98D-01 RLast= 1.70D-01 DXMaxT set to 5.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00212 0.00977 0.01664 0.01797 0.02094 Eigenvalues --- 0.02341 0.02571 0.02747 0.03537 0.03621 Eigenvalues --- 0.03791 0.11015 0.12025 0.13998 0.14622 Eigenvalues --- 0.15836 0.15996 0.16833 0.21578 0.22987 Eigenvalues --- 0.23640 0.25188 0.26685 0.31808 0.34940 Eigenvalues --- 0.35150 0.35293 0.35392 0.39046 0.42085 Eigenvalues --- 0.44389 0.45409 0.45923 0.47113 0.49463 Eigenvalues --- 0.55507 0.57354 0.935551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.27094565D-07 EMin= 2.11697834D-03 Quartic linear search produced a step of 0.02804. Iteration 1 RMS(Cart)= 0.00101013 RMS(Int)= 0.00000436 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000431 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000431 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58294 0.00010 0.00001 0.00019 0.00020 2.58314 R2 1.91098 -0.00001 0.00000 -0.00001 -0.00001 1.91097 R3 1.90615 0.00002 -0.00001 0.00007 0.00006 1.90621 R4 2.85519 0.00001 -0.00003 -0.00002 -0.00005 2.85515 R5 2.30735 0.00007 0.00000 0.00008 0.00008 2.30743 R6 2.64679 0.00006 -0.00001 0.00013 0.00012 2.64691 R7 2.64063 0.00002 -0.00001 0.00007 0.00005 2.64069 R8 2.52617 -0.00004 -0.00001 -0.00010 -0.00011 2.52606 R9 2.05766 0.00000 -0.00001 0.00001 0.00001 2.05766 R10 2.63699 0.00004 0.00000 0.00009 0.00009 2.63707 R11 2.63343 0.00001 0.00001 0.00003 0.00004 2.63347 R12 2.05214 0.00001 0.00000 0.00002 0.00002 2.05216 R13 2.53066 0.00000 0.00002 0.00001 0.00002 2.53068 R14 2.05742 -0.00001 0.00000 -0.00003 -0.00003 2.05739 R15 2.05407 -0.00001 0.00000 -0.00005 -0.00004 2.05403 A1 2.06624 0.00001 -0.00002 -0.00014 -0.00016 2.06609 A2 2.12913 0.00002 0.00001 -0.00003 -0.00002 2.12911 A3 2.07537 -0.00003 0.00002 -0.00044 -0.00043 2.07495 A4 1.99320 0.00011 -0.00002 0.00041 0.00037 1.99358 A5 2.14863 0.00004 0.00003 0.00010 0.00011 2.14873 A6 2.14135 -0.00015 0.00003 -0.00050 -0.00049 2.14086 A7 2.09979 0.00003 -0.00011 0.00025 0.00013 2.09992 A8 2.12440 -0.00003 0.00012 -0.00022 -0.00011 2.12429 A9 2.05887 -0.00001 0.00004 -0.00002 0.00001 2.05888 A10 2.16163 0.00003 -0.00003 0.00012 0.00009 2.16172 A11 2.09350 -0.00003 -0.00001 -0.00021 -0.00022 2.09328 A12 2.02805 0.00000 0.00004 0.00009 0.00013 2.02818 A13 2.06833 0.00000 -0.00001 0.00002 0.00001 2.06834 A14 2.10145 0.00001 0.00000 0.00004 0.00004 2.10150 A15 2.11339 -0.00001 0.00001 -0.00006 -0.00005 2.11334 A16 2.15684 0.00002 0.00001 0.00007 0.00008 2.15692 A17 2.10160 0.00000 -0.00001 0.00008 0.00007 2.10167 A18 2.02475 -0.00003 0.00000 -0.00015 -0.00016 2.02460 A19 2.04780 -0.00002 0.00001 -0.00011 -0.00010 2.04770 A20 2.07282 -0.00002 -0.00002 -0.00006 -0.00008 2.07274 A21 2.10093 0.00002 0.00001 0.00002 0.00003 2.10096 A22 2.10940 0.00000 0.00000 0.00005 0.00005 2.10945 D1 -3.08305 -0.00039 0.00060 0.00122 0.00182 -3.08123 D2 0.05379 0.00039 -0.00108 0.00176 0.00068 0.05447 D3 -0.11220 -0.00040 0.00070 -0.00299 -0.00228 -0.11448 D4 3.02464 0.00037 -0.00098 -0.00244 -0.00342 3.02122 D5 1.74533 0.00148 0.00000 0.00000 0.00000 1.74533 D6 -1.41333 0.00097 0.00149 0.00053 0.00202 -1.41131 D7 -1.39154 0.00071 0.00167 -0.00054 0.00113 -1.39041 D8 1.73299 0.00019 0.00316 -0.00001 0.00315 1.73614 D9 3.12330 -0.00024 0.00085 0.00088 0.00172 3.12502 D10 -0.01454 -0.00027 0.00091 0.00122 0.00213 -0.01241 D11 -0.00185 0.00026 -0.00059 0.00036 -0.00023 -0.00208 D12 -3.13970 0.00023 -0.00053 0.00071 0.00018 -3.13951 D13 -3.11315 0.00025 -0.00077 -0.00136 -0.00213 -3.11528 D14 0.01918 0.00029 -0.00088 -0.00104 -0.00192 0.01726 D15 0.01176 -0.00026 0.00068 -0.00084 -0.00016 0.01160 D16 -3.13910 -0.00021 0.00057 -0.00051 0.00006 -3.13904 D17 -0.00690 -0.00009 0.00014 0.00019 0.00034 -0.00656 D18 3.13107 -0.00007 0.00009 -0.00014 -0.00006 3.13101 D19 0.00409 0.00005 -0.00008 -0.00022 -0.00030 0.00378 D20 -3.13648 -0.00003 0.00007 -0.00038 -0.00030 -3.13679 D21 -3.14037 0.00009 -0.00021 0.00044 0.00023 -3.14014 D22 0.00225 0.00002 -0.00005 0.00028 0.00023 0.00248 D23 -0.01282 0.00012 -0.00037 0.00077 0.00040 -0.01242 D24 3.13808 0.00007 -0.00026 0.00045 0.00019 3.13827 D25 3.13165 0.00007 -0.00025 0.00011 -0.00013 3.13152 D26 -0.00064 0.00003 -0.00013 -0.00021 -0.00034 -0.00098 D27 0.00576 -0.00006 0.00020 -0.00027 -0.00007 0.00570 D28 -3.13681 0.00001 0.00005 -0.00012 -0.00006 -3.13688 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.003647 0.001800 NO RMS Displacement 0.001010 0.001200 YES Predicted change in Energy=-3.712312D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.254700 -0.624950 0.468849 2 6 0 0.173719 0.499871 1.116730 3 6 0 1.409699 0.295927 1.961427 4 6 0 2.667218 0.680178 1.478813 5 6 0 2.515630 -0.389553 3.980246 6 6 0 3.715576 0.025662 3.401377 7 7 0 3.802678 0.549591 2.172021 8 6 0 1.340790 -0.258529 3.242260 9 1 0 0.385364 -0.572510 3.654598 10 1 0 -1.045924 -0.547693 -0.156132 11 1 0 0.276560 -1.482382 0.478715 12 8 0 -0.386958 1.580187 1.019272 13 1 0 2.757711 1.117496 0.485737 14 1 0 4.652399 -0.066639 3.948333 15 1 0 2.504414 -0.806656 4.982846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366937 0.000000 3 C 2.417856 1.510878 0.000000 4 C 3.355739 2.526094 1.400686 0.000000 5 C 4.478844 3.804648 2.401790 2.724788 0.000000 6 C 4.978564 4.241372 2.731953 2.285541 1.395480 7 N 4.554411 3.779611 2.415584 1.336735 2.410013 8 C 3.220506 2.540689 1.397391 2.397984 1.393571 9 H 3.249836 2.763254 2.161081 3.392658 2.162764 10 H 1.011240 2.050634 3.350498 4.238884 5.460704 11 H 1.008724 2.084938 2.577755 3.375219 4.297490 12 O 2.276639 1.221040 2.401032 3.217015 4.590452 13 H 3.480089 2.730683 2.160967 1.088869 3.813318 14 H 6.041369 5.328929 3.820256 3.255335 2.161267 15 H 5.293571 4.699575 3.397508 3.809912 1.085959 6 7 8 9 10 6 C 0.000000 7 N 1.339180 0.000000 8 C 2.397017 2.803455 0.000000 9 H 3.392969 3.890396 1.086943 0.000000 10 H 5.971305 5.489378 4.162822 4.070733 0.000000 11 H 4.758464 4.407914 3.204307 3.305441 1.739436 12 O 4.992169 4.465872 3.362687 3.489345 2.518667 13 H 3.257386 2.063499 3.391096 4.304165 4.201487 14 H 1.088723 2.063261 3.391477 4.306944 7.039100 15 H 2.158868 3.380182 2.164279 2.511859 6.251484 11 12 13 14 15 11 H 0.000000 12 O 3.179903 0.000000 13 H 3.593818 3.222993 0.000000 14 H 5.761123 6.056942 4.120872 0.000000 15 H 5.070220 5.455911 4.898011 2.496334 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8697951 1.1254136 1.0202008 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.0407182046 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.71D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.000033 -0.000418 -0.000083 Rot= 1.000000 0.000122 0.000013 0.000064 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.979299063 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000834537 -0.000326260 0.001127771 2 6 0.001063423 0.001063543 -0.001277449 3 6 -0.000046140 -0.002099523 -0.000443983 4 6 -0.000177642 0.001349467 0.000584988 5 6 0.000018761 -0.000003041 0.000005453 6 6 -0.000005072 -0.000013577 0.000010561 7 7 -0.000006571 0.000002921 -0.000003758 8 6 -0.000004701 0.000005868 -0.000006340 9 1 0.000004849 -0.000004819 0.000003689 10 1 -0.000000035 0.000007220 -0.000004310 11 1 0.000000106 0.000002111 0.000000902 12 8 -0.000007405 0.000025685 0.000005476 13 1 -0.000003612 0.000002631 -0.000002208 14 1 -0.000000528 -0.000006909 0.000002938 15 1 -0.000000895 -0.000005317 -0.000003732 ------------------------------------------------------------------- Cartesian Forces: Max 0.002099523 RMS 0.000532762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001542166 RMS 0.000283548 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 21 out of 73 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= -3.76D-07 DEPred=-3.71D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 7.31D-03 DXMaxT set to 5.28D-01 ITU= 0 1 0 Eigenvalues --- 0.00210 0.00966 0.01682 0.01798 0.02103 Eigenvalues --- 0.02343 0.02563 0.02740 0.03533 0.03597 Eigenvalues --- 0.03783 0.11019 0.12060 0.14001 0.14887 Eigenvalues --- 0.15810 0.16004 0.16859 0.21521 0.22873 Eigenvalues --- 0.23627 0.25197 0.26376 0.31836 0.34945 Eigenvalues --- 0.35149 0.35296 0.35387 0.38949 0.42036 Eigenvalues --- 0.44312 0.45489 0.46094 0.47209 0.49443 Eigenvalues --- 0.55511 0.57496 0.931521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.69050915D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00901 -0.00901 Iteration 1 RMS(Cart)= 0.00012257 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58314 0.00000 0.00000 0.00000 0.00001 2.58314 R2 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 R3 1.90621 0.00000 0.00000 0.00000 0.00000 1.90621 R4 2.85515 0.00000 0.00000 0.00001 0.00001 2.85515 R5 2.30743 0.00002 0.00000 0.00002 0.00002 2.30745 R6 2.64691 0.00000 0.00000 0.00001 0.00001 2.64692 R7 2.64069 0.00001 0.00000 0.00001 0.00001 2.64069 R8 2.52606 0.00000 0.00000 0.00001 0.00001 2.52607 R9 2.05766 0.00000 0.00000 0.00001 0.00001 2.05767 R10 2.63707 -0.00002 0.00000 -0.00003 -0.00003 2.63705 R11 2.63347 0.00001 0.00000 0.00002 0.00002 2.63349 R12 2.05216 0.00000 0.00000 -0.00001 -0.00001 2.05216 R13 2.53068 0.00001 0.00000 0.00002 0.00002 2.53070 R14 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R15 2.05403 0.00000 0.00000 -0.00001 -0.00001 2.05402 A1 2.06609 0.00000 0.00000 -0.00002 -0.00002 2.06606 A2 2.12911 0.00000 0.00000 -0.00004 -0.00004 2.12907 A3 2.07495 0.00000 0.00000 0.00000 -0.00001 2.07494 A4 1.99358 0.00001 0.00000 0.00003 0.00004 1.99362 A5 2.14873 0.00000 0.00000 0.00000 0.00000 2.14873 A6 2.14086 -0.00001 0.00000 -0.00003 -0.00004 2.14082 A7 2.09992 -0.00001 0.00000 -0.00010 -0.00010 2.09982 A8 2.12429 0.00002 0.00000 0.00010 0.00010 2.12439 A9 2.05888 -0.00001 0.00000 0.00000 0.00000 2.05888 A10 2.16172 0.00000 0.00000 -0.00002 -0.00002 2.16170 A11 2.09328 0.00000 0.00000 -0.00003 -0.00003 2.09325 A12 2.02818 0.00000 0.00000 0.00004 0.00004 2.02822 A13 2.06834 0.00000 0.00000 0.00000 0.00000 2.06834 A14 2.10150 0.00000 0.00000 0.00001 0.00001 2.10151 A15 2.11334 0.00000 0.00000 -0.00001 -0.00001 2.11333 A16 2.15692 0.00000 0.00000 -0.00001 -0.00001 2.15691 A17 2.10167 0.00000 0.00000 -0.00002 -0.00002 2.10165 A18 2.02460 0.00001 0.00000 0.00003 0.00003 2.02463 A19 2.04770 0.00001 0.00000 0.00002 0.00002 2.04771 A20 2.07274 0.00001 0.00000 0.00001 0.00001 2.07274 A21 2.10096 0.00000 0.00000 0.00005 0.00005 2.10101 A22 2.10945 -0.00001 0.00000 -0.00005 -0.00005 2.10940 D1 -3.08123 -0.00042 0.00002 0.00038 0.00039 -3.08084 D2 0.05447 0.00043 0.00001 0.00033 0.00033 0.05480 D3 -0.11448 -0.00042 -0.00002 -0.00004 -0.00006 -0.11455 D4 3.02122 0.00042 -0.00003 -0.00009 -0.00012 3.02110 D5 1.74533 0.00154 0.00000 0.00000 0.00000 1.74533 D6 -1.41131 0.00099 0.00002 0.00001 0.00003 -1.41129 D7 -1.39041 0.00070 0.00001 0.00005 0.00006 -1.39035 D8 1.73614 0.00015 0.00003 0.00006 0.00008 1.73622 D9 3.12502 -0.00027 0.00002 -0.00001 0.00000 3.12502 D10 -0.01241 -0.00030 0.00002 0.00000 0.00002 -0.01239 D11 -0.00208 0.00026 0.00000 -0.00002 -0.00002 -0.00210 D12 -3.13951 0.00023 0.00000 0.00000 0.00000 -3.13952 D13 -3.11528 0.00029 -0.00002 -0.00002 -0.00004 -3.11532 D14 0.01726 0.00032 -0.00002 0.00005 0.00003 0.01729 D15 0.01160 -0.00025 0.00000 -0.00001 -0.00001 0.01159 D16 -3.13904 -0.00021 0.00000 0.00006 0.00006 -3.13898 D17 -0.00656 -0.00010 0.00000 0.00005 0.00006 -0.00650 D18 3.13101 -0.00007 0.00000 0.00004 0.00004 3.13105 D19 0.00378 0.00006 0.00000 0.00003 0.00003 0.00381 D20 -3.13679 -0.00001 0.00000 0.00001 0.00001 -3.13678 D21 -3.14014 0.00009 0.00000 0.00000 0.00000 -3.14014 D22 0.00248 0.00002 0.00000 -0.00003 -0.00002 0.00246 D23 -0.01242 0.00010 0.00000 0.00001 0.00001 -0.01241 D24 3.13827 0.00007 0.00000 -0.00006 -0.00006 3.13820 D25 3.13152 0.00007 0.00000 0.00004 0.00004 3.13156 D26 -0.00098 0.00004 0.00000 -0.00003 -0.00003 -0.00101 D27 0.00570 -0.00006 0.00000 -0.00006 -0.00006 0.00564 D28 -3.13688 0.00001 0.00000 -0.00004 -0.00004 -3.13692 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000552 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-4.647587D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3669 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0112 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0087 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5109 -DE/DX = 0.0 ! ! R5 R(2,12) 1.221 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4007 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3974 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3367 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0889 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3955 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3936 -DE/DX = 0.0 ! ! R12 R(5,15) 1.086 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3392 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0887 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,10) 118.378 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.9892 -DE/DX = 0.0 ! ! A3 A(10,1,11) 118.8857 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.2236 -DE/DX = 0.0 ! ! A5 A(1,2,12) 123.1134 -DE/DX = 0.0 ! ! A6 A(3,2,12) 122.6621 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.3165 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.7129 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.9653 -DE/DX = 0.0 ! ! A10 A(3,4,7) 123.8573 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.9362 -DE/DX = 0.0 ! ! A12 A(7,4,13) 116.2062 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.5071 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.407 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.0857 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.5823 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.4168 -DE/DX = 0.0 ! ! A18 A(7,6,14) 116.0008 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.3243 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.759 -DE/DX = 0.0 ! ! A21 A(3,8,9) 120.3762 -DE/DX = 0.0 ! ! A22 A(5,8,9) 120.8628 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -176.5417 -DE/DX = -0.0004 ! ! D2 D(10,1,2,12) 3.121 -DE/DX = 0.0004 ! ! D3 D(11,1,2,3) -6.5595 -DE/DX = -0.0004 ! ! D4 D(11,1,2,12) 173.1033 -DE/DX = 0.0004 ! ! D5 D(1,2,3,4) 100.0001 -DE/DX = 0.0015 ! ! D6 D(1,2,3,8) -80.8622 -DE/DX = 0.001 ! ! D7 D(12,2,3,4) -79.6644 -DE/DX = 0.0007 ! ! D8 D(12,2,3,8) 99.4734 -DE/DX = 0.0002 ! ! D9 D(2,3,4,7) 179.0502 -DE/DX = -0.0003 ! ! D10 D(2,3,4,13) -0.7113 -DE/DX = -0.0003 ! ! D11 D(8,3,4,7) -0.1193 -DE/DX = 0.0003 ! ! D12 D(8,3,4,13) -179.8808 -DE/DX = 0.0002 ! ! D13 D(2,3,8,5) -178.4927 -DE/DX = 0.0003 ! ! D14 D(2,3,8,9) 0.9889 -DE/DX = 0.0003 ! ! D15 D(4,3,8,5) 0.6646 -DE/DX = -0.0002 ! ! D16 D(4,3,8,9) -179.8538 -DE/DX = -0.0002 ! ! D17 D(3,4,7,6) -0.3757 -DE/DX = -0.0001 ! ! D18 D(13,4,7,6) 179.3939 -DE/DX = -0.0001 ! ! D19 D(8,5,6,7) 0.2168 -DE/DX = 0.0001 ! ! D20 D(8,5,6,14) -179.7246 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) -179.9166 -DE/DX = 0.0001 ! ! D22 D(15,5,6,14) 0.142 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) -0.7116 -DE/DX = 0.0001 ! ! D24 D(6,5,8,9) 179.8094 -DE/DX = 0.0001 ! ! D25 D(15,5,8,3) 179.4228 -DE/DX = 0.0001 ! ! D26 D(15,5,8,9) -0.0562 -DE/DX = 0.0 ! ! D27 D(5,6,7,4) 0.3265 -DE/DX = -0.0001 ! ! D28 D(14,6,7,4) -179.7298 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01493775 RMS(Int)= 0.00798931 Iteration 2 RMS(Cart)= 0.00017673 RMS(Int)= 0.00798853 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00798853 Iteration 1 RMS(Cart)= 0.00813672 RMS(Int)= 0.00435107 Iteration 2 RMS(Cart)= 0.00443228 RMS(Int)= 0.00486062 Iteration 3 RMS(Cart)= 0.00241396 RMS(Int)= 0.00548925 Iteration 4 RMS(Cart)= 0.00131459 RMS(Int)= 0.00590309 Iteration 5 RMS(Cart)= 0.00071585 RMS(Int)= 0.00614501 Iteration 6 RMS(Cart)= 0.00038980 RMS(Int)= 0.00628103 Iteration 7 RMS(Cart)= 0.00021225 RMS(Int)= 0.00635627 Iteration 8 RMS(Cart)= 0.00011557 RMS(Int)= 0.00639757 Iteration 9 RMS(Cart)= 0.00006293 RMS(Int)= 0.00642016 Iteration 10 RMS(Cart)= 0.00003427 RMS(Int)= 0.00643249 Iteration 11 RMS(Cart)= 0.00001866 RMS(Int)= 0.00643921 Iteration 12 RMS(Cart)= 0.00001016 RMS(Int)= 0.00644287 Iteration 13 RMS(Cart)= 0.00000553 RMS(Int)= 0.00644487 Iteration 14 RMS(Cart)= 0.00000301 RMS(Int)= 0.00644595 Iteration 15 RMS(Cart)= 0.00000164 RMS(Int)= 0.00644654 Iteration 16 RMS(Cart)= 0.00000089 RMS(Int)= 0.00644687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.278860 -0.631373 0.491669 2 6 0 0.194728 0.502218 1.091334 3 6 0 1.425119 0.285830 1.941094 4 6 0 2.682902 0.697261 1.481701 5 6 0 2.513363 -0.398443 3.970413 6 6 0 3.715622 0.034512 3.409880 7 7 0 3.811255 0.573205 2.187647 8 6 0 1.346229 -0.273890 3.219173 9 1 0 0.388942 -0.598536 3.618762 10 1 0 -1.081764 -0.553002 -0.118122 11 1 0 0.229165 -1.502459 0.518792 12 8 0 -0.353070 1.588675 0.988785 13 1 0 2.779742 1.150492 0.496368 14 1 0 4.646597 -0.051770 3.967714 15 1 0 2.494206 -0.822722 4.969879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.367082 0.000000 3 C 2.417776 1.510887 0.000000 4 C 3.393740 2.526151 1.400834 0.000000 5 C 4.466814 3.804781 2.402216 2.724518 0.000000 6 C 4.991517 4.241592 2.732562 2.285524 1.395375 7 N 4.588724 3.779710 2.415991 1.336761 2.409746 8 C 3.194994 2.540866 1.397497 2.397632 1.393584 9 H 3.197772 2.763562 2.161096 3.392399 2.162605 10 H 1.011258 2.050782 3.350892 4.277301 5.446554 11 H 1.008770 2.085118 2.578997 3.433189 4.283701 12 O 2.276235 1.221060 2.401302 3.202298 4.588592 13 H 3.539790 2.730667 2.160990 1.088888 3.813023 14 H 6.056315 5.329128 3.820874 3.255366 2.161220 15 H 5.270757 4.699594 3.397848 3.809637 1.085961 6 7 8 9 10 6 C 0.000000 7 N 1.339100 0.000000 8 C 2.396978 2.803207 0.000000 9 H 3.392813 3.890153 1.086952 0.000000 10 H 5.983885 5.525084 4.136496 4.016137 0.000000 11 H 4.782891 4.463723 3.170058 3.233020 1.739443 12 O 4.983109 4.450848 3.366214 3.500179 2.518535 13 H 3.257274 2.063420 3.390796 4.303994 4.265058 14 H 1.088732 2.063257 3.391471 4.306779 7.054035 15 H 2.158773 3.379947 2.164264 2.511556 6.224795 11 12 13 14 15 11 H 0.000000 12 O 3.180409 0.000000 13 H 3.680230 3.201404 0.000000 14 H 5.789064 6.046631 4.120780 0.000000 15 H 5.040300 5.456274 4.897694 2.496294 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8723310 1.1283926 1.0165084 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.0247279622 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.72D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.023593 -0.000199 -0.017642 Rot= 0.999998 0.000910 0.001498 0.000490 Ang= 0.21 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.979480445 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000159287 -0.000037819 0.000094428 2 6 -0.002614228 -0.001258177 0.003479452 3 6 0.001080406 0.000675237 -0.001143142 4 6 -0.000003655 0.000831667 0.000547693 5 6 0.000007761 -0.000036957 -0.000046376 6 6 -0.000026098 0.000083304 0.000088928 7 7 0.000000665 0.000060461 -0.000198833 8 6 -0.000237189 -0.000906274 -0.000422911 9 1 -0.000012707 -0.000072814 -0.000049636 10 1 -0.000005686 -0.000034418 0.000023855 11 1 0.000209682 0.000127142 -0.000345625 12 8 0.001811605 0.000645184 -0.002044997 13 1 -0.000016743 -0.000080165 0.000012932 14 1 0.000003141 -0.000048138 -0.000010112 15 1 -0.000037667 0.000051768 0.000014345 ------------------------------------------------------------------- Cartesian Forces: Max 0.003479452 RMS 0.000865165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001809086 RMS 0.000394105 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 22 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00210 0.00965 0.01682 0.01797 0.02103 Eigenvalues --- 0.02343 0.02563 0.02740 0.03532 0.03595 Eigenvalues --- 0.03782 0.11020 0.12060 0.14003 0.14905 Eigenvalues --- 0.15810 0.16005 0.16862 0.21519 0.22868 Eigenvalues --- 0.23628 0.25201 0.26371 0.31814 0.34945 Eigenvalues --- 0.35148 0.35296 0.35387 0.38948 0.42037 Eigenvalues --- 0.44311 0.45486 0.46092 0.47207 0.49447 Eigenvalues --- 0.55508 0.57499 0.931541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.08271148D-04 EMin= 2.10469961D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02848692 RMS(Int)= 0.00072213 Iteration 2 RMS(Cart)= 0.00077317 RMS(Int)= 0.00014510 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00014510 Iteration 1 RMS(Cart)= 0.00000321 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58341 0.00005 0.00000 0.00051 0.00051 2.58392 R2 1.91100 -0.00001 0.00000 -0.00011 -0.00011 1.91089 R3 1.90630 -0.00001 0.00000 -0.00014 -0.00014 1.90616 R4 2.85516 -0.00015 0.00000 -0.00135 -0.00135 2.85381 R5 2.30747 -0.00007 0.00000 0.00042 0.00042 2.30789 R6 2.64719 -0.00001 0.00000 0.00017 0.00020 2.64739 R7 2.64089 -0.00013 0.00000 -0.00025 -0.00021 2.64068 R8 2.52611 -0.00011 0.00000 -0.00047 -0.00047 2.52565 R9 2.05770 -0.00005 0.00000 -0.00017 -0.00017 2.05753 R10 2.63688 0.00008 0.00000 -0.00053 -0.00057 2.63631 R11 2.63349 -0.00003 0.00000 0.00082 0.00081 2.63430 R12 2.05217 -0.00001 0.00000 -0.00008 -0.00008 2.05209 R13 2.53053 0.00013 0.00000 0.00097 0.00093 2.53146 R14 2.05741 0.00000 0.00000 0.00001 0.00001 2.05742 R15 2.05404 0.00001 0.00000 -0.00001 -0.00001 2.05403 A1 2.06609 0.00004 0.00000 -0.00116 -0.00118 2.06491 A2 2.12913 -0.00007 0.00000 -0.00042 -0.00044 2.12869 A3 2.07485 -0.00002 0.00000 -0.00020 -0.00022 2.07464 A4 1.99331 0.00030 0.00000 0.00089 0.00034 1.99366 A5 2.14784 0.00019 0.00000 0.00123 0.00069 2.14852 A6 2.14124 -0.00044 0.00000 0.00016 -0.00038 2.14086 A7 2.09981 0.00041 0.00000 -0.00510 -0.00550 2.09431 A8 2.12440 -0.00059 0.00000 0.00575 0.00535 2.12974 A9 2.05809 0.00018 0.00000 0.00128 0.00103 2.05912 A10 2.16211 0.00000 0.00000 -0.00108 -0.00101 2.16110 A11 2.09308 -0.00002 0.00000 -0.00107 -0.00110 2.09197 A12 2.02800 0.00002 0.00000 0.00214 0.00211 2.03010 A13 2.06839 0.00002 0.00000 -0.00034 -0.00036 2.06804 A14 2.10149 0.00002 0.00000 0.00025 0.00026 2.10175 A15 2.11330 -0.00004 0.00000 0.00009 0.00009 2.11339 A16 2.15676 0.00004 0.00000 0.00025 0.00021 2.15696 A17 2.10174 -0.00003 0.00000 -0.00046 -0.00044 2.10129 A18 2.02469 -0.00001 0.00000 0.00022 0.00024 2.02493 A19 2.04774 -0.00011 0.00000 0.00046 0.00045 2.04819 A20 2.07319 -0.00013 0.00000 -0.00047 -0.00041 2.07278 A21 2.10082 0.00004 0.00000 0.00107 0.00104 2.10185 A22 2.10916 0.00009 0.00000 -0.00061 -0.00064 2.10851 D1 -3.10478 0.00070 0.00000 0.03038 0.03039 -3.07439 D2 0.07876 -0.00075 0.00000 -0.02941 -0.02942 0.04933 D3 -0.13851 0.00039 0.00000 0.01858 0.01860 -0.11991 D4 3.04503 -0.00107 0.00000 -0.04121 -0.04122 3.00381 D5 1.83259 0.00034 0.00000 0.00000 0.00001 1.83260 D6 -1.35504 0.00033 0.00000 0.05038 0.05037 -1.30467 D7 -1.35077 0.00181 0.00000 0.05956 0.05955 -1.29121 D8 1.74478 0.00179 0.00000 0.10995 0.10992 1.85470 D9 3.10980 -0.00007 0.00000 0.02863 0.02849 3.13829 D10 -0.02935 -0.00008 0.00000 0.03151 0.03140 0.00205 D11 0.01253 -0.00003 0.00000 -0.01999 -0.01998 -0.00746 D12 -3.12662 -0.00004 0.00000 -0.01712 -0.01707 3.13949 D13 -3.09890 0.00006 0.00000 -0.02709 -0.02723 -3.12613 D14 0.03546 0.00005 0.00000 -0.02972 -0.02984 0.00562 D15 -0.00229 0.00005 0.00000 0.02197 0.02199 0.01970 D16 3.13206 0.00004 0.00000 0.01934 0.01939 -3.13173 D17 -0.01238 -0.00002 0.00000 0.00605 0.00602 -0.00635 D18 3.12685 0.00000 0.00000 0.00327 0.00320 3.13006 D19 0.00729 -0.00002 0.00000 -0.00271 -0.00269 0.00460 D20 -3.13737 0.00003 0.00000 0.00211 0.00212 -3.13525 D21 -3.13503 -0.00001 0.00000 -0.00650 -0.00651 -3.14155 D22 0.00349 0.00004 0.00000 -0.00169 -0.00170 0.00179 D23 -0.00685 -0.00003 0.00000 -0.01157 -0.01159 -0.01844 D24 -3.14117 -0.00002 0.00000 -0.00893 -0.00898 3.13304 D25 3.13548 -0.00004 0.00000 -0.00775 -0.00774 3.12773 D26 0.00116 -0.00003 0.00000 -0.00511 -0.00514 -0.00398 D27 0.00219 0.00004 0.00000 0.00565 0.00566 0.00785 D28 -3.13646 -0.00001 0.00000 0.00103 0.00104 -3.13542 Item Value Threshold Converged? Maximum Force 0.001759 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.135417 0.001800 NO RMS Displacement 0.028608 0.001200 NO Predicted change in Energy=-2.097848D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.279355 -0.636565 0.513777 2 6 0 0.190626 0.509189 1.093446 3 6 0 1.415185 0.310756 1.954668 4 6 0 2.672586 0.715725 1.488215 5 6 0 2.514301 -0.409563 3.965545 6 6 0 3.713556 0.030103 3.404549 7 7 0 3.804084 0.580349 2.186540 8 6 0 1.343543 -0.276520 3.220630 9 1 0 0.389622 -0.613727 3.617840 10 1 0 -1.061642 -0.565804 -0.123049 11 1 0 0.221046 -1.510226 0.575282 12 8 0 -0.320779 1.604136 0.917126 13 1 0 2.764027 1.175000 0.505267 14 1 0 4.647204 -0.064287 3.956584 15 1 0 2.500172 -0.848567 4.958671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.367352 0.000000 3 C 2.417654 1.510174 0.000000 4 C 3.390011 2.521632 1.400941 0.000000 5 C 4.446431 3.806905 2.402195 2.725525 0.000000 6 C 4.974369 4.240490 2.731928 2.286051 1.395076 7 N 4.577498 3.775843 2.415218 1.336514 2.410046 8 C 3.176551 2.543908 1.397385 2.398368 1.394014 9 H 3.175414 2.770037 2.161617 3.393327 2.162601 10 H 1.011200 2.050279 3.349618 4.264147 5.434002 11 H 1.008696 2.085055 2.577722 3.434873 4.238439 12 O 2.277092 1.221283 2.400603 3.174217 4.624448 13 H 3.541754 2.722435 2.160337 1.088798 3.814017 14 H 6.037500 5.327994 3.820244 3.255822 2.160687 15 H 5.246694 4.702921 3.397832 3.810616 1.085920 6 7 8 9 10 6 C 0.000000 7 N 1.339593 0.000000 8 C 2.396833 2.803182 0.000000 9 H 3.392425 3.890113 1.086944 0.000000 10 H 5.966704 5.506646 4.129017 4.012818 0.000000 11 H 4.751315 4.450261 3.127282 3.176364 1.739220 12 O 4.994067 4.435543 3.407780 3.566152 2.517833 13 H 3.258562 2.064463 3.390853 4.304120 4.249815 14 H 1.088738 2.063846 3.391290 4.306232 7.034617 15 H 2.158624 3.380339 2.164675 2.511453 6.212113 11 12 13 14 15 11 H 0.000000 12 O 3.179572 0.000000 13 H 3.698932 3.141626 0.000000 14 H 5.754548 6.058283 4.122350 0.000000 15 H 4.984607 5.505234 4.898698 2.495800 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8683245 1.1340000 1.0140748 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.1210395879 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.70D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.010261 -0.001773 -0.015063 Rot= 0.999992 0.002947 0.001421 0.002101 Ang= 0.45 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.979681871 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001338615 -0.000357681 0.001800912 2 6 0.001728388 0.001556841 -0.001905049 3 6 -0.000186268 -0.003202088 -0.000806316 4 6 -0.000227610 0.002128530 0.001180032 5 6 -0.000262296 -0.000068459 -0.000122675 6 6 0.000049555 0.000140962 -0.000125401 7 7 0.000053990 -0.000081884 -0.000065700 8 6 0.000178692 -0.000073113 0.000071202 9 1 -0.000091592 0.000091869 -0.000041416 10 1 -0.000026971 -0.000007586 0.000043932 11 1 0.000008794 0.000006309 -0.000053774 12 8 0.000041091 -0.000158864 -0.000010090 13 1 0.000049368 -0.000002261 0.000067595 14 1 0.000022405 0.000036031 -0.000057817 15 1 0.000001070 -0.000008607 0.000024566 ------------------------------------------------------------------- Cartesian Forces: Max 0.003202088 RMS 0.000834846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002438945 RMS 0.000454044 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 22 out of 73 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= -2.01D-04 DEPred=-2.10D-04 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 8.8882D-01 4.9745D-01 Trust test= 9.60D-01 RLast= 1.66D-01 DXMaxT set to 5.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.00993 0.01683 0.01815 0.02107 Eigenvalues --- 0.02340 0.02569 0.02741 0.03542 0.03623 Eigenvalues --- 0.03784 0.11018 0.12060 0.13983 0.14805 Eigenvalues --- 0.15808 0.15999 0.16847 0.21515 0.22862 Eigenvalues --- 0.23628 0.25196 0.26379 0.31831 0.34945 Eigenvalues --- 0.35149 0.35297 0.35387 0.38950 0.42030 Eigenvalues --- 0.44312 0.45490 0.46091 0.47205 0.49443 Eigenvalues --- 0.55513 0.57512 0.931531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.28682455D-06 EMin= 2.10880012D-03 Quartic linear search produced a step of -0.01303. Iteration 1 RMS(Cart)= 0.00186933 RMS(Int)= 0.00000559 Iteration 2 RMS(Cart)= 0.00000489 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000215 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58392 0.00002 -0.00001 0.00010 0.00010 2.58402 R2 1.91089 -0.00001 0.00000 0.00005 0.00005 1.91094 R3 1.90616 0.00000 0.00000 0.00009 0.00010 1.90625 R4 2.85381 -0.00013 0.00002 -0.00058 -0.00056 2.85325 R5 2.30789 -0.00016 -0.00001 -0.00012 -0.00012 2.30777 R6 2.64739 0.00008 0.00000 0.00009 0.00009 2.64748 R7 2.64068 -0.00012 0.00000 -0.00015 -0.00015 2.64053 R8 2.52565 -0.00013 0.00001 -0.00026 -0.00026 2.52539 R9 2.05753 -0.00006 0.00000 -0.00014 -0.00013 2.05740 R10 2.63631 0.00019 0.00001 0.00036 0.00037 2.63668 R11 2.63430 -0.00016 -0.00001 -0.00039 -0.00040 2.63391 R12 2.05209 0.00003 0.00000 0.00006 0.00006 2.05215 R13 2.53146 -0.00015 -0.00001 -0.00021 -0.00023 2.53124 R14 2.05742 -0.00001 0.00000 -0.00003 -0.00003 2.05739 R15 2.05403 0.00004 0.00000 0.00011 0.00011 2.05413 A1 2.06491 -0.00001 0.00002 -0.00042 -0.00041 2.06450 A2 2.12869 0.00002 0.00001 -0.00012 -0.00012 2.12856 A3 2.07464 -0.00002 0.00000 -0.00046 -0.00046 2.07418 A4 1.99366 0.00003 0.00000 0.00022 0.00023 1.99388 A5 2.14852 -0.00004 -0.00001 -0.00031 -0.00031 2.14821 A6 2.14086 0.00003 0.00000 0.00010 0.00011 2.14097 A7 2.09431 0.00018 0.00007 0.00128 0.00136 2.09567 A8 2.12974 -0.00016 -0.00007 -0.00110 -0.00116 2.12858 A9 2.05912 -0.00002 -0.00001 -0.00018 -0.00019 2.05893 A10 2.16110 0.00011 0.00001 0.00039 0.00041 2.16150 A11 2.09197 0.00000 0.00001 0.00023 0.00024 2.09222 A12 2.03010 -0.00012 -0.00003 -0.00062 -0.00065 2.02946 A13 2.06804 0.00001 0.00000 0.00001 0.00002 2.06805 A14 2.10175 -0.00001 0.00000 -0.00008 -0.00008 2.10167 A15 2.11339 -0.00001 0.00000 0.00007 0.00007 2.11346 A16 2.15696 0.00004 0.00000 0.00011 0.00011 2.15707 A17 2.10129 0.00005 0.00001 0.00036 0.00036 2.10166 A18 2.02493 -0.00009 0.00000 -0.00046 -0.00047 2.02446 A19 2.04819 -0.00011 -0.00001 -0.00035 -0.00036 2.04784 A20 2.07278 -0.00002 0.00001 0.00002 0.00003 2.07280 A21 2.10185 -0.00009 -0.00001 -0.00082 -0.00084 2.10102 A22 2.10851 0.00012 0.00001 0.00079 0.00080 2.10931 D1 -3.07439 -0.00072 -0.00040 -0.00068 -0.00108 -3.07547 D2 0.04933 0.00064 0.00038 0.00021 0.00059 0.04992 D3 -0.11991 -0.00072 -0.00024 -0.00697 -0.00722 -0.12713 D4 3.00381 0.00064 0.00054 -0.00608 -0.00555 2.99827 D5 1.83260 0.00244 0.00000 0.00000 0.00000 1.83260 D6 -1.30467 0.00158 -0.00066 0.00071 0.00005 -1.30462 D7 -1.29121 0.00109 -0.00078 -0.00088 -0.00166 -1.29287 D8 1.85470 0.00022 -0.00143 -0.00017 -0.00161 1.85310 D9 3.13829 -0.00039 -0.00037 0.00161 0.00125 3.13954 D10 0.00205 -0.00046 -0.00041 0.00118 0.00078 0.00283 D11 -0.00746 0.00044 0.00026 0.00094 0.00120 -0.00626 D12 3.13949 0.00037 0.00022 0.00050 0.00073 3.14022 D13 -3.12613 0.00045 0.00035 -0.00110 -0.00075 -3.12688 D14 0.00562 0.00046 0.00039 -0.00263 -0.00224 0.00338 D15 0.01970 -0.00040 -0.00029 -0.00042 -0.00070 0.01900 D16 -3.13173 -0.00038 -0.00025 -0.00194 -0.00219 -3.13393 D17 -0.00635 -0.00020 -0.00008 -0.00122 -0.00130 -0.00765 D18 3.13006 -0.00013 -0.00004 -0.00080 -0.00084 3.12922 D19 0.00460 0.00008 0.00004 -0.00058 -0.00054 0.00405 D20 -3.13525 -0.00003 -0.00003 -0.00041 -0.00044 -3.13569 D21 -3.14155 0.00015 0.00008 0.00043 0.00051 -3.14103 D22 0.00179 0.00004 0.00002 0.00060 0.00062 0.00241 D23 -0.01844 0.00016 0.00015 0.00025 0.00040 -0.01804 D24 3.13304 0.00015 0.00012 0.00179 0.00191 3.13495 D25 3.12773 0.00010 0.00010 -0.00076 -0.00066 3.12707 D26 -0.00398 0.00008 0.00007 0.00078 0.00085 -0.00313 D27 0.00785 -0.00007 -0.00007 0.00103 0.00096 0.00881 D28 -3.13542 0.00004 -0.00001 0.00087 0.00086 -3.13456 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.007745 0.001800 NO RMS Displacement 0.001869 0.001200 NO Predicted change in Energy=-1.171088D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.279632 -0.637404 0.514925 2 6 0 0.190540 0.508654 1.093958 3 6 0 1.415521 0.311094 1.954261 4 6 0 2.673284 0.715769 1.488387 5 6 0 2.513791 -0.409655 3.965171 6 6 0 3.713528 0.029528 3.404337 7 7 0 3.804737 0.579356 2.186322 8 6 0 1.343372 -0.275883 3.220247 9 1 0 0.388511 -0.610800 3.617287 10 1 0 -1.063029 -0.566694 -0.120585 11 1 0 0.224134 -1.509542 0.571183 12 8 0 -0.322475 1.602966 0.918822 13 1 0 2.765488 1.175466 0.505786 14 1 0 4.647171 -0.064924 3.956339 15 1 0 2.499235 -0.847931 4.958648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.367404 0.000000 3 C 2.417619 1.509877 0.000000 4 C 3.390932 2.522397 1.400988 0.000000 5 C 4.445141 3.805871 2.401965 2.725156 0.000000 6 C 4.973814 4.240148 2.731819 2.285585 1.395272 7 N 4.577789 3.776331 2.415402 1.336379 2.410184 8 C 3.175470 2.542759 1.397308 2.398203 1.393803 9 H 3.173606 2.767591 2.161087 3.392962 2.162937 10 H 1.011228 2.050103 3.349434 4.265388 5.432467 11 H 1.008747 2.085075 2.578182 3.433890 4.239272 12 O 2.276890 1.221218 2.400353 3.175861 4.623342 13 H 3.543916 2.724140 2.160470 1.088728 3.813568 14 H 6.036925 5.327643 3.820114 3.255226 2.161071 15 H 5.245293 4.701726 3.397663 3.810270 1.085953 6 7 8 9 10 6 C 0.000000 7 N 1.339474 0.000000 8 C 2.396832 2.803347 0.000000 9 H 3.392802 3.890338 1.087000 0.000000 10 H 5.966243 5.507304 4.127529 4.010063 0.000000 11 H 4.750933 4.448919 3.129241 3.180174 1.739050 12 O 4.994278 4.437140 3.406123 3.562019 2.517182 13 H 3.257845 2.063877 3.390741 4.303744 4.252647 14 H 1.088723 2.063432 3.391375 4.306869 7.034164 15 H 2.158778 3.380425 2.164554 2.512098 6.210268 11 12 13 14 15 11 H 0.000000 12 O 3.179204 0.000000 13 H 3.697569 3.144658 0.000000 14 H 5.754082 6.058527 4.121361 0.000000 15 H 4.986347 5.503557 4.898265 2.496267 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8686628 1.1339877 1.0142255 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.1372419729 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.70D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.000975 -0.000785 0.001007 Rot= 1.000000 -0.000005 -0.000099 -0.000038 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.979682964 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001312490 -0.000440550 0.001790521 2 6 0.001658749 0.001591267 -0.002001031 3 6 0.000013094 -0.003210954 -0.000784784 4 6 -0.000370041 0.002087691 0.000906576 5 6 -0.000042549 0.000019059 0.000009931 6 6 0.000032430 -0.000008653 -0.000018056 7 7 0.000027253 0.000015514 0.000055320 8 6 0.000009906 -0.000030296 0.000067883 9 1 0.000000785 -0.000009475 -0.000016694 10 1 0.000019798 0.000014375 0.000010971 11 1 -0.000019687 0.000024111 -0.000002835 12 8 -0.000013242 -0.000020957 -0.000004353 13 1 -0.000011916 -0.000003526 -0.000008780 14 1 -0.000001563 -0.000016213 -0.000004186 15 1 0.000009475 -0.000011393 -0.000000481 ------------------------------------------------------------------- Cartesian Forces: Max 0.003210954 RMS 0.000825574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002425073 RMS 0.000446110 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 22 out of 73 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= -1.09D-06 DEPred=-1.17D-06 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.8882D-01 3.3123D-02 Trust test= 9.34D-01 RLast= 1.10D-02 DXMaxT set to 5.28D-01 ITU= 1 1 0 Eigenvalues --- 0.00208 0.00991 0.01735 0.01816 0.02139 Eigenvalues --- 0.02398 0.02626 0.02761 0.03545 0.03617 Eigenvalues --- 0.03784 0.11005 0.11973 0.13473 0.14858 Eigenvalues --- 0.15883 0.16024 0.16853 0.21487 0.22810 Eigenvalues --- 0.23641 0.24946 0.26786 0.31674 0.34957 Eigenvalues --- 0.35188 0.35286 0.35403 0.38902 0.42154 Eigenvalues --- 0.44528 0.45463 0.46152 0.47072 0.49518 Eigenvalues --- 0.55580 0.58387 0.928831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.46804199D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93834 0.06166 Iteration 1 RMS(Cart)= 0.00023717 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58402 0.00003 -0.00001 0.00013 0.00013 2.58415 R2 1.91094 -0.00002 0.00000 -0.00003 -0.00003 1.91091 R3 1.90625 -0.00003 -0.00001 -0.00004 -0.00005 1.90621 R4 2.85325 0.00000 0.00003 -0.00008 -0.00005 2.85321 R5 2.30777 -0.00001 0.00001 -0.00003 -0.00002 2.30774 R6 2.64748 -0.00002 -0.00001 -0.00004 -0.00005 2.64743 R7 2.64053 0.00006 0.00001 0.00012 0.00013 2.64066 R8 2.52539 0.00006 0.00002 0.00009 0.00011 2.52550 R9 2.05740 0.00001 0.00001 0.00000 0.00001 2.05740 R10 2.63668 0.00002 -0.00002 0.00010 0.00008 2.63676 R11 2.63391 -0.00001 0.00002 -0.00009 -0.00007 2.63384 R12 2.05215 0.00000 0.00000 0.00001 0.00001 2.05216 R13 2.53124 0.00000 0.00001 -0.00005 -0.00003 2.53121 R14 2.05739 0.00000 0.00000 -0.00001 0.00000 2.05738 R15 2.05413 0.00000 -0.00001 0.00000 0.00000 2.05413 A1 2.06450 -0.00002 0.00003 -0.00018 -0.00015 2.06435 A2 2.12856 0.00001 0.00001 0.00000 0.00001 2.12857 A3 2.07418 0.00000 0.00003 -0.00006 -0.00003 2.07415 A4 1.99388 -0.00005 -0.00001 -0.00019 -0.00020 1.99368 A5 2.14821 0.00002 0.00002 -0.00006 -0.00004 2.14817 A6 2.14097 0.00005 -0.00001 0.00025 0.00024 2.14121 A7 2.09567 0.00001 -0.00008 0.00013 0.00005 2.09572 A8 2.12858 -0.00001 0.00007 -0.00013 -0.00006 2.12852 A9 2.05893 0.00001 0.00001 0.00000 0.00001 2.05894 A10 2.16150 -0.00002 -0.00003 -0.00002 -0.00005 2.16146 A11 2.09222 -0.00001 -0.00002 0.00000 -0.00001 2.09220 A12 2.02946 0.00002 0.00004 0.00002 0.00006 2.02952 A13 2.06805 0.00000 0.00000 -0.00002 -0.00002 2.06803 A14 2.10167 -0.00001 0.00001 -0.00006 -0.00006 2.10161 A15 2.11346 0.00001 0.00000 0.00008 0.00008 2.11354 A16 2.15707 0.00000 -0.00001 0.00002 0.00001 2.15708 A17 2.10166 0.00000 -0.00002 -0.00001 -0.00004 2.10162 A18 2.02446 0.00000 0.00003 0.00000 0.00003 2.02449 A19 2.04784 0.00001 0.00002 0.00001 0.00003 2.04787 A20 2.07280 0.00000 0.00000 0.00002 0.00002 2.07282 A21 2.10102 -0.00001 0.00005 -0.00019 -0.00014 2.10088 A22 2.10931 0.00001 -0.00005 0.00017 0.00012 2.10943 D1 -3.07547 -0.00066 0.00007 0.00054 0.00061 -3.07486 D2 0.04992 0.00067 -0.00004 0.00074 0.00070 0.05062 D3 -0.12713 -0.00066 0.00044 -0.00088 -0.00043 -0.12756 D4 2.99827 0.00067 0.00034 -0.00068 -0.00034 2.99792 D5 1.83260 0.00243 0.00000 0.00000 0.00000 1.83260 D6 -1.30462 0.00157 0.00000 0.00011 0.00010 -1.30452 D7 -1.29287 0.00110 0.00010 -0.00019 -0.00009 -1.29296 D8 1.85310 0.00024 0.00010 -0.00008 0.00002 1.85311 D9 3.13954 -0.00042 -0.00008 0.00008 0.00001 3.13954 D10 0.00283 -0.00047 -0.00005 0.00006 0.00001 0.00284 D11 -0.00626 0.00040 -0.00007 -0.00002 -0.00009 -0.00635 D12 3.14022 0.00035 -0.00004 -0.00004 -0.00009 3.14013 D13 -3.12688 0.00046 0.00005 -0.00015 -0.00010 -3.12698 D14 0.00338 0.00051 0.00014 0.00002 0.00015 0.00353 D15 0.01900 -0.00038 0.00004 -0.00005 0.00000 0.01900 D16 -3.13393 -0.00033 0.00014 0.00012 0.00025 -3.13367 D17 -0.00765 -0.00015 0.00008 0.00019 0.00027 -0.00738 D18 3.12922 -0.00011 0.00005 0.00022 0.00027 3.12949 D19 0.00405 0.00010 0.00003 0.00026 0.00029 0.00434 D20 -3.13569 -0.00001 0.00003 0.00030 0.00033 -3.13536 D21 -3.14103 0.00014 -0.00003 -0.00007 -0.00011 -3.14114 D22 0.00241 0.00003 -0.00004 -0.00003 -0.00007 0.00235 D23 -0.01804 0.00015 -0.00002 -0.00006 -0.00009 -0.01813 D24 3.13495 0.00010 -0.00012 -0.00023 -0.00035 3.13460 D25 3.12707 0.00012 0.00004 0.00027 0.00031 3.12738 D26 -0.00313 0.00006 -0.00005 0.00011 0.00005 -0.00307 D27 0.00881 -0.00011 -0.00006 -0.00031 -0.00037 0.00843 D28 -3.13456 0.00000 -0.00005 -0.00036 -0.00041 -3.13497 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000880 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-4.799954D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3674 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0112 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0087 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5099 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2212 -DE/DX = 0.0 ! ! R6 R(3,4) 1.401 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3973 -DE/DX = 0.0001 ! ! R8 R(4,7) 1.3364 -DE/DX = 0.0001 ! ! R9 R(4,13) 1.0887 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3953 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3938 -DE/DX = 0.0 ! ! R12 R(5,15) 1.086 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3395 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0887 -DE/DX = 0.0 ! ! R15 R(8,9) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,10) 118.2871 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.9577 -DE/DX = 0.0 ! ! A3 A(10,1,11) 118.8415 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.2411 -DE/DX = -0.0001 ! ! A5 A(1,2,12) 123.0834 -DE/DX = 0.0 ! ! A6 A(3,2,12) 122.6687 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0731 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.9587 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.9678 -DE/DX = 0.0 ! ! A10 A(3,4,7) 123.845 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.8751 -DE/DX = 0.0 ! ! A12 A(7,4,13) 116.2793 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.4906 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.4166 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.0925 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.591 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.416 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.9929 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.3323 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.7627 -DE/DX = 0.0 ! ! A21 A(3,8,9) 120.3793 -DE/DX = 0.0 ! ! A22 A(5,8,9) 120.8547 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -176.2115 -DE/DX = -0.0007 ! ! D2 D(10,1,2,12) 2.8603 -DE/DX = 0.0007 ! ! D3 D(11,1,2,3) -7.2838 -DE/DX = -0.0007 ! ! D4 D(11,1,2,12) 171.788 -DE/DX = 0.0007 ! ! D5 D(1,2,3,4) 105.0001 -DE/DX = 0.0024 ! ! D6 D(1,2,3,8) -74.7492 -DE/DX = 0.0016 ! ! D7 D(12,2,3,4) -74.076 -DE/DX = 0.0011 ! ! D8 D(12,2,3,8) 106.1747 -DE/DX = 0.0002 ! ! D9 D(2,3,4,7) 179.8821 -DE/DX = -0.0004 ! ! D10 D(2,3,4,13) 0.1622 -DE/DX = -0.0005 ! ! D11 D(8,3,4,7) -0.3587 -DE/DX = 0.0004 ! ! D12 D(8,3,4,13) 179.9214 -DE/DX = 0.0004 ! ! D13 D(2,3,8,5) -179.1569 -DE/DX = 0.0005 ! ! D14 D(2,3,8,9) 0.1936 -DE/DX = 0.0005 ! ! D15 D(4,3,8,5) 1.0887 -DE/DX = -0.0004 ! ! D16 D(4,3,8,9) -179.5608 -DE/DX = -0.0003 ! ! D17 D(3,4,7,6) -0.4383 -DE/DX = -0.0002 ! ! D18 D(13,4,7,6) 179.2908 -DE/DX = -0.0001 ! ! D19 D(8,5,6,7) 0.2322 -DE/DX = 0.0001 ! ! D20 D(8,5,6,14) -179.6616 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) -179.968 -DE/DX = 0.0001 ! ! D22 D(15,5,6,14) 0.1383 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) -1.0335 -DE/DX = 0.0002 ! ! D24 D(6,5,8,9) 179.6193 -DE/DX = 0.0001 ! ! D25 D(15,5,8,3) 179.1681 -DE/DX = 0.0001 ! ! D26 D(15,5,8,9) -0.1792 -DE/DX = 0.0001 ! ! D27 D(5,6,7,4) 0.5047 -DE/DX = -0.0001 ! ! D28 D(14,6,7,4) -179.5973 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01498862 RMS(Int)= 0.00798894 Iteration 2 RMS(Cart)= 0.00017809 RMS(Int)= 0.00798815 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00798815 Iteration 1 RMS(Cart)= 0.00816068 RMS(Int)= 0.00435073 Iteration 2 RMS(Cart)= 0.00444429 RMS(Int)= 0.00486029 Iteration 3 RMS(Cart)= 0.00242029 RMS(Int)= 0.00548888 Iteration 4 RMS(Cart)= 0.00131802 RMS(Int)= 0.00590271 Iteration 5 RMS(Cart)= 0.00071774 RMS(Int)= 0.00614464 Iteration 6 RMS(Cart)= 0.00039085 RMS(Int)= 0.00628067 Iteration 7 RMS(Cart)= 0.00021284 RMS(Int)= 0.00635592 Iteration 8 RMS(Cart)= 0.00011590 RMS(Int)= 0.00639724 Iteration 9 RMS(Cart)= 0.00006311 RMS(Int)= 0.00641984 Iteration 10 RMS(Cart)= 0.00003437 RMS(Int)= 0.00643217 Iteration 11 RMS(Cart)= 0.00001872 RMS(Int)= 0.00643889 Iteration 12 RMS(Cart)= 0.00001019 RMS(Int)= 0.00644256 Iteration 13 RMS(Cart)= 0.00000555 RMS(Int)= 0.00644455 Iteration 14 RMS(Cart)= 0.00000302 RMS(Int)= 0.00644564 Iteration 15 RMS(Cart)= 0.00000165 RMS(Int)= 0.00644623 Iteration 16 RMS(Cart)= 0.00000090 RMS(Int)= 0.00644656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.303750 -0.641989 0.538291 2 6 0 0.211817 0.508575 1.068163 3 6 0 1.431335 0.299851 1.933539 4 6 0 2.688491 0.732122 1.491217 5 6 0 2.511809 -0.418212 3.955301 6 6 0 3.713346 0.039030 3.413035 7 7 0 3.812708 0.603233 2.202308 8 6 0 1.349333 -0.291898 3.196823 9 1 0 0.392968 -0.637880 3.580560 10 1 0 -1.099093 -0.569419 -0.081987 11 1 0 0.176667 -1.525941 0.612020 12 8 0 -0.288745 1.607773 0.887705 13 1 0 2.786522 1.207097 0.516459 14 1 0 4.641010 -0.048922 3.976094 15 1 0 2.489757 -0.863420 4.945563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.367615 0.000000 3 C 2.417499 1.509857 0.000000 4 C 3.427792 2.522471 1.401052 0.000000 5 C 4.433216 3.805846 2.402198 2.725104 0.000000 6 C 4.986481 4.240236 2.732125 2.285626 1.395283 7 N 4.611372 3.776461 2.415618 1.336460 2.410118 8 C 3.150085 2.542812 1.397418 2.398136 1.393770 9 H 3.121031 2.767547 2.161070 3.392888 2.162908 10 H 1.011228 2.050220 3.349783 4.302880 5.418595 11 H 1.008766 2.085319 2.579558 3.490143 4.225810 12 O 2.276783 1.221214 2.400647 3.161475 4.621456 13 H 3.601301 2.724227 2.160495 1.088744 3.813493 14 H 6.051518 5.327721 3.820429 3.255299 2.161088 15 H 5.222716 4.701661 3.397903 3.810217 1.085963 6 7 8 9 10 6 C 0.000000 7 N 1.339423 0.000000 8 C 2.396835 2.803308 0.000000 9 H 3.392813 3.890316 1.087010 0.000000 10 H 5.978709 5.542464 4.101512 3.955400 0.000000 11 H 4.775239 4.503686 3.095030 3.106069 1.739007 12 O 4.985476 4.422578 3.409409 3.571996 2.517366 13 H 3.257842 2.063928 3.390700 4.303690 4.314180 14 H 1.088729 2.063421 3.391377 4.306875 7.048952 15 H 2.158756 3.380342 2.164554 2.512096 6.184056 11 12 13 14 15 11 H 0.000000 12 O 3.180059 0.000000 13 H 3.780207 3.123401 0.000000 14 H 5.781776 6.048575 4.121381 0.000000 15 H 4.956703 5.503914 4.898170 2.496230 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8706242 1.1382016 1.0096554 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.1303293444 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.71D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.024058 -0.002473 -0.018054 Rot= 0.999998 0.000985 0.001555 0.000363 Ang= 0.21 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.980027348 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000630934 -0.000109624 0.000701927 2 6 -0.001957516 -0.000407949 0.002867362 3 6 0.000951163 -0.000569198 -0.001556392 4 6 -0.000139725 0.001516320 0.000925790 5 6 0.000019086 -0.000020598 -0.000055508 6 6 -0.000039438 0.000095600 0.000059103 7 7 0.000018442 0.000061716 -0.000131589 8 6 -0.000144891 -0.000885304 -0.000367663 9 1 -0.000005763 -0.000053799 -0.000052553 10 1 0.000004270 -0.000035776 0.000031835 11 1 0.000209801 0.000114449 -0.000365973 12 8 0.001778215 0.000380887 -0.002071106 13 1 -0.000036551 -0.000087874 0.000011911 14 1 0.000001545 -0.000051121 -0.000013002 15 1 -0.000027706 0.000052273 0.000015858 ------------------------------------------------------------------- Cartesian Forces: Max 0.002867362 RMS 0.000799174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002159840 RMS 0.000433964 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 23 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00208 0.00990 0.01735 0.01814 0.02139 Eigenvalues --- 0.02398 0.02626 0.02760 0.03545 0.03613 Eigenvalues --- 0.03782 0.11006 0.11972 0.13477 0.14873 Eigenvalues --- 0.15882 0.16024 0.16859 0.21489 0.22811 Eigenvalues --- 0.23648 0.24949 0.26779 0.31656 0.34957 Eigenvalues --- 0.35186 0.35286 0.35403 0.38901 0.42155 Eigenvalues --- 0.44527 0.45458 0.46151 0.47071 0.49523 Eigenvalues --- 0.55578 0.58388 0.928841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.70242224D-04 EMin= 2.07815134D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02468243 RMS(Int)= 0.00060321 Iteration 2 RMS(Cart)= 0.00064143 RMS(Int)= 0.00012143 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00012143 Iteration 1 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58442 0.00005 0.00000 0.00068 0.00068 2.58510 R2 1.91094 -0.00003 0.00000 -0.00006 -0.00006 1.91088 R3 1.90629 -0.00002 0.00000 -0.00004 -0.00004 1.90625 R4 2.85322 -0.00020 0.00000 -0.00196 -0.00196 2.85125 R5 2.30776 -0.00008 0.00000 0.00023 0.00023 2.30799 R6 2.64761 -0.00002 0.00000 0.00024 0.00027 2.64788 R7 2.64074 -0.00007 0.00000 -0.00023 -0.00020 2.64054 R8 2.52554 -0.00008 0.00000 -0.00065 -0.00065 2.52490 R9 2.05743 -0.00005 0.00000 -0.00030 -0.00030 2.05713 R10 2.63670 0.00005 0.00000 -0.00023 -0.00026 2.63644 R11 2.63384 -0.00002 0.00000 0.00040 0.00040 2.63424 R12 2.05217 -0.00001 0.00000 -0.00002 -0.00002 2.05216 R13 2.53114 0.00007 0.00000 0.00057 0.00055 2.53169 R14 2.05740 0.00000 0.00000 -0.00003 -0.00003 2.05737 R15 2.05415 0.00000 0.00000 0.00005 0.00005 2.05420 A1 2.06438 0.00004 0.00000 -0.00181 -0.00189 2.06249 A2 2.12863 -0.00007 0.00000 -0.00102 -0.00110 2.12752 A3 2.07406 -0.00003 0.00000 -0.00117 -0.00125 2.07281 A4 1.99353 0.00031 0.00000 0.00106 0.00060 1.99413 A5 2.14774 0.00010 0.00000 0.00062 0.00016 2.14790 A6 2.14146 -0.00037 0.00000 -0.00009 -0.00055 2.14091 A7 2.09572 0.00039 0.00000 -0.00394 -0.00425 2.09147 A8 2.12855 -0.00049 0.00000 0.00425 0.00393 2.13248 A9 2.05863 0.00010 0.00000 0.00068 0.00048 2.05910 A10 2.16164 0.00004 0.00000 -0.00043 -0.00038 2.16126 A11 2.09214 -0.00006 0.00000 -0.00098 -0.00101 2.09113 A12 2.02940 0.00002 0.00000 0.00141 0.00138 2.03078 A13 2.06808 0.00003 0.00000 -0.00029 -0.00031 2.06778 A14 2.10160 0.00001 0.00000 0.00012 0.00012 2.10172 A15 2.11350 -0.00003 0.00000 0.00017 0.00018 2.11368 A16 2.15702 0.00004 0.00000 0.00031 0.00028 2.15730 A17 2.10166 -0.00003 0.00000 -0.00010 -0.00008 2.10158 A18 2.02450 -0.00001 0.00000 -0.00021 -0.00019 2.02431 A19 2.04786 -0.00010 0.00000 0.00005 0.00004 2.04790 A20 2.07304 -0.00010 0.00000 -0.00034 -0.00029 2.07274 A21 2.10081 0.00002 0.00000 0.00018 0.00015 2.10097 A22 2.10930 0.00008 0.00000 0.00012 0.00010 2.10940 D1 -3.09880 0.00047 0.00000 0.03051 0.03051 -3.06829 D2 0.07458 -0.00052 0.00000 -0.02489 -0.02491 0.04967 D3 -0.15152 0.00015 0.00000 0.00655 0.00656 -0.14496 D4 3.02186 -0.00085 0.00000 -0.04886 -0.04886 2.97300 D5 1.91986 0.00116 0.00000 0.00000 0.00000 1.91986 D6 -1.24826 0.00081 0.00000 0.04468 0.04468 -1.20358 D7 -1.25339 0.00216 0.00000 0.05520 0.05519 -1.19821 D8 1.86167 0.00181 0.00000 0.09988 0.09986 1.96153 D9 3.12439 -0.00023 0.00000 0.02580 0.02571 -3.13309 D10 -0.01407 -0.00026 0.00000 0.02809 0.02802 0.01395 D11 0.00828 0.00012 0.00000 -0.01717 -0.01716 -0.00889 D12 -3.13018 0.00009 0.00000 -0.01488 -0.01485 3.13815 D13 -3.11049 0.00024 0.00000 -0.02442 -0.02452 -3.13501 D14 0.02175 0.00024 0.00000 -0.02847 -0.02855 -0.00680 D15 0.00511 -0.00009 0.00000 0.01928 0.01930 0.02441 D16 3.13735 -0.00009 0.00000 0.01523 0.01526 -3.13057 D17 -0.01324 -0.00007 0.00000 0.00439 0.00437 -0.00887 D18 3.12532 -0.00004 0.00000 0.00217 0.00213 3.12745 D19 0.00781 0.00001 0.00000 -0.00317 -0.00316 0.00465 D20 -3.13596 0.00002 0.00000 0.00136 0.00137 -3.13459 D21 -3.13603 0.00005 0.00000 -0.00533 -0.00534 -3.14137 D22 0.00339 0.00006 0.00000 -0.00080 -0.00081 0.00258 D23 -0.01255 0.00003 0.00000 -0.00995 -0.00997 -0.02252 D24 3.13844 0.00003 0.00000 -0.00588 -0.00591 3.13253 D25 3.13130 0.00000 0.00000 -0.00778 -0.00777 3.12353 D26 -0.00089 0.00000 0.00000 -0.00370 -0.00372 -0.00461 D27 0.00499 0.00000 0.00000 0.00609 0.00610 0.01108 D28 -3.13452 0.00000 0.00000 0.00174 0.00175 -3.13277 Item Value Threshold Converged? Maximum Force 0.001699 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.120994 0.001800 NO RMS Displacement 0.024788 0.001200 NO Predicted change in Energy=-1.894241D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.306023 -0.645639 0.559651 2 6 0 0.207567 0.514272 1.071698 3 6 0 1.421757 0.321507 1.946406 4 6 0 2.678874 0.747706 1.497671 5 6 0 2.512598 -0.428048 3.950956 6 6 0 3.711501 0.034911 3.408069 7 7 0 3.806292 0.608465 2.201057 8 6 0 1.346767 -0.294045 3.198585 9 1 0 0.392871 -0.648941 3.580401 10 1 0 -1.080930 -0.580230 -0.086689 11 1 0 0.171671 -1.528763 0.656964 12 8 0 -0.258023 1.615802 0.823678 13 1 0 2.772171 1.227963 0.525216 14 1 0 4.641838 -0.059775 3.965574 15 1 0 2.495246 -0.885184 4.935852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.367977 0.000000 3 C 2.417372 1.508817 0.000000 4 C 3.425041 2.518591 1.401196 0.000000 5 C 4.415079 3.806738 2.402079 2.725555 0.000000 6 C 4.971634 4.238628 2.731579 2.285611 1.395143 7 N 4.601971 3.772949 2.415202 1.336118 2.410425 8 C 3.133577 2.544563 1.397312 2.398512 1.393980 9 H 3.100547 2.771460 2.161091 3.393257 2.163180 10 H 1.011195 2.049395 3.348142 4.290657 5.407327 11 H 1.008747 2.085014 2.578542 3.489294 4.188304 12 O 2.277308 1.221335 2.399454 3.135797 4.651186 13 H 3.603727 2.717570 2.159875 1.088586 3.813848 14 H 6.035303 5.326049 3.819860 3.255118 2.160902 15 H 5.201502 4.703577 3.397833 3.810661 1.085954 6 7 8 9 10 6 C 0.000000 7 N 1.339712 0.000000 8 C 2.396678 2.803365 0.000000 9 H 3.392736 3.890386 1.087038 0.000000 10 H 5.963148 5.525552 4.094953 3.952766 0.000000 11 H 4.748058 4.490261 3.060264 3.060963 1.738317 12 O 4.993537 4.408011 3.444278 3.626602 2.515652 13 H 3.258306 2.064371 3.390455 4.303253 4.300044 14 H 1.088716 2.063541 3.391260 4.306877 7.031485 15 H 2.158697 3.380671 2.164843 2.512576 6.173164 11 12 13 14 15 11 H 0.000000 12 O 3.178164 0.000000 13 H 3.792031 3.069458 0.000000 14 H 5.752149 6.057037 4.121891 0.000000 15 H 4.911423 5.544853 4.898549 2.496117 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8674237 1.1442935 1.0071694 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.2579318788 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 off. 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-13362/138611/Gau-16077.chk" B after Tr= 0.008212 -0.004327 -0.012037 Rot= 0.999994 0.002826 0.001188 0.001893 Ang= 0.41 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.980214690 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001773704 -0.000389173 0.002269472 2 6 0.002261400 0.001567981 -0.002473739 3 6 -0.000021518 -0.003866503 -0.001064735 4 6 -0.000477580 0.002650521 0.001206247 5 6 -0.000117089 -0.000023578 -0.000011440 6 6 0.000060132 0.000015511 -0.000056418 7 7 0.000054492 0.000001488 0.000072571 8 6 0.000084647 -0.000044375 0.000146171 9 1 -0.000011334 0.000020478 -0.000012141 10 1 0.000024862 0.000027010 -0.000001114 11 1 -0.000006940 0.000029398 -0.000018685 12 8 -0.000049270 0.000045918 -0.000048163 13 1 -0.000040503 -0.000007068 -0.000006401 14 1 0.000001018 -0.000013400 0.000000405 15 1 0.000011387 -0.000014210 -0.000002030 ------------------------------------------------------------------- Cartesian Forces: Max 0.003866503 RMS 0.001022033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003065031 RMS 0.000564251 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 23 out of 73 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= -1.87D-04 DEPred=-1.89D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 8.8882D-01 4.5834D-01 Trust test= 9.89D-01 RLast= 1.53D-01 DXMaxT set to 5.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00208 0.00996 0.01736 0.01825 0.02142 Eigenvalues --- 0.02401 0.02622 0.02762 0.03544 0.03631 Eigenvalues --- 0.03782 0.11005 0.11971 0.13464 0.14844 Eigenvalues --- 0.15885 0.16026 0.16856 0.21487 0.22803 Eigenvalues --- 0.23640 0.24945 0.26783 0.31670 0.34957 Eigenvalues --- 0.35188 0.35286 0.35403 0.38906 0.42158 Eigenvalues --- 0.44529 0.45460 0.46152 0.47071 0.49517 Eigenvalues --- 0.55581 0.58387 0.928871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.36259253D-07 EMin= 2.07838875D-03 Quartic linear search produced a step of 0.01325. Iteration 1 RMS(Cart)= 0.00185569 RMS(Int)= 0.00001087 Iteration 2 RMS(Cart)= 0.00000745 RMS(Int)= 0.00000774 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000774 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58510 0.00010 0.00001 0.00055 0.00056 2.58566 R2 1.91088 -0.00002 0.00000 0.00004 0.00004 1.91092 R3 1.90625 -0.00003 0.00000 0.00002 0.00002 1.90627 R4 2.85125 -0.00005 -0.00003 -0.00037 -0.00040 2.85086 R5 2.30799 0.00007 0.00000 0.00008 0.00008 2.30807 R6 2.64788 -0.00002 0.00000 -0.00009 -0.00009 2.64779 R7 2.64054 0.00009 0.00000 0.00031 0.00031 2.64084 R8 2.52490 0.00008 -0.00001 0.00020 0.00019 2.52509 R9 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R10 2.63644 0.00007 0.00000 0.00024 0.00024 2.63667 R11 2.63424 -0.00006 0.00001 -0.00026 -0.00025 2.63399 R12 2.05216 0.00000 0.00000 0.00001 0.00001 2.05216 R13 2.53169 -0.00001 0.00001 -0.00010 -0.00010 2.53159 R14 2.05737 0.00000 0.00000 0.00001 0.00001 2.05739 R15 2.05420 0.00000 0.00000 0.00000 0.00000 2.05420 A1 2.06249 -0.00003 -0.00003 -0.00127 -0.00133 2.06115 A2 2.12752 0.00001 -0.00001 -0.00077 -0.00082 2.12670 A3 2.07281 0.00001 -0.00002 -0.00076 -0.00081 2.07200 A4 1.99413 0.00005 0.00001 0.00020 0.00020 1.99433 A5 2.14790 -0.00003 0.00000 -0.00045 -0.00046 2.14744 A6 2.14091 0.00002 -0.00001 0.00028 0.00026 2.14118 A7 2.09147 0.00000 -0.00006 0.00003 -0.00003 2.09143 A8 2.13248 0.00001 0.00005 0.00004 0.00009 2.13257 A9 2.05910 0.00000 0.00001 -0.00008 -0.00008 2.05902 A10 2.16126 0.00000 -0.00001 0.00004 0.00004 2.16130 A11 2.09113 -0.00004 -0.00001 -0.00023 -0.00024 2.09089 A12 2.03078 0.00004 0.00002 0.00019 0.00021 2.03099 A13 2.06778 0.00000 0.00000 -0.00003 -0.00003 2.06774 A14 2.10172 -0.00001 0.00000 -0.00012 -0.00012 2.10161 A15 2.11368 0.00001 0.00000 0.00015 0.00015 2.11382 A16 2.15730 0.00001 0.00000 0.00003 0.00004 2.15733 A17 2.10158 -0.00001 0.00000 -0.00010 -0.00010 2.10148 A18 2.02431 0.00000 0.00000 0.00006 0.00006 2.02437 A19 2.04790 -0.00001 0.00000 -0.00003 -0.00003 2.04787 A20 2.07274 0.00001 0.00000 0.00009 0.00008 2.07283 A21 2.10097 -0.00003 0.00000 -0.00040 -0.00040 2.10057 A22 2.10940 0.00002 0.00000 0.00032 0.00032 2.10972 D1 -3.06829 -0.00082 0.00040 0.00584 0.00625 -3.06205 D2 0.04967 0.00086 -0.00033 0.00705 0.00672 0.05639 D3 -0.14496 -0.00085 0.00009 -0.00908 -0.00899 -0.15395 D4 2.97300 0.00082 -0.00065 -0.00787 -0.00852 2.96448 D5 1.91986 0.00307 0.00000 0.00000 0.00000 1.91986 D6 -1.20358 0.00199 0.00059 0.00093 0.00153 -1.20206 D7 -1.19821 0.00140 0.00073 -0.00119 -0.00046 -1.19866 D8 1.96153 0.00032 0.00132 -0.00026 0.00107 1.96260 D9 -3.13309 -0.00051 0.00034 0.00138 0.00172 -3.13137 D10 0.01395 -0.00058 0.00037 0.00129 0.00166 0.01561 D11 -0.00889 0.00053 -0.00023 0.00048 0.00026 -0.00863 D12 3.13815 0.00045 -0.00020 0.00040 0.00020 3.13835 D13 -3.13501 0.00055 -0.00032 -0.00179 -0.00212 -3.13713 D14 -0.00680 0.00062 -0.00038 -0.00141 -0.00179 -0.00859 D15 0.02441 -0.00051 0.00026 -0.00088 -0.00062 0.02379 D16 -3.13057 -0.00044 0.00020 -0.00049 -0.00029 -3.13086 D17 -0.00887 -0.00020 0.00006 0.00038 0.00044 -0.00843 D18 3.12745 -0.00013 0.00003 0.00047 0.00049 3.12794 D19 0.00465 0.00013 -0.00004 0.00046 0.00041 0.00506 D20 -3.13459 -0.00002 0.00002 0.00035 0.00037 -3.13422 D21 -3.14137 0.00018 -0.00007 0.00020 0.00013 -3.14124 D22 0.00258 0.00004 -0.00001 0.00009 0.00008 0.00266 D23 -0.02252 0.00021 -0.00013 0.00045 0.00031 -0.02221 D24 3.13253 0.00014 -0.00008 0.00006 -0.00002 3.13251 D25 3.12353 0.00016 -0.00010 0.00071 0.00060 3.12413 D26 -0.00461 0.00008 -0.00005 0.00033 0.00028 -0.00433 D27 0.01108 -0.00014 0.00008 -0.00086 -0.00078 0.01030 D28 -3.13277 0.00000 0.00002 -0.00076 -0.00074 -3.13351 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.005752 0.001800 NO RMS Displacement 0.001856 0.001200 NO Predicted change in Energy=-4.910580D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.307038 -0.646678 0.561980 2 6 0 0.207012 0.514070 1.072458 3 6 0 1.421027 0.322541 1.947318 4 6 0 2.678126 0.747892 1.497873 5 6 0 2.512547 -0.427873 3.951277 6 6 0 3.711581 0.034013 3.407448 7 7 0 3.805967 0.607932 2.200634 8 6 0 1.346404 -0.292719 3.199844 9 1 0 0.392293 -0.646620 3.582046 10 1 0 -1.078354 -0.580349 -0.088577 11 1 0 0.174715 -1.528141 0.654316 12 8 0 -0.258974 1.615139 0.822931 13 1 0 2.770931 1.227998 0.525297 14 1 0 4.642260 -0.061941 3.964178 15 1 0 2.495680 -0.885265 4.936068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.368273 0.000000 3 C 2.417593 1.508608 0.000000 4 C 3.425190 2.518344 1.401151 0.000000 5 C 4.414212 3.806619 2.402163 2.725625 0.000000 6 C 4.970848 4.238471 2.731641 2.285635 1.395268 7 N 4.601743 3.772806 2.415275 1.336221 2.410515 8 C 3.133286 2.544581 1.397474 2.398554 1.393846 9 H 3.099977 2.771202 2.160995 3.393151 2.163251 10 H 1.011214 2.048883 3.347684 4.288612 5.407240 11 H 1.008755 2.084829 2.578794 3.486974 4.188795 12 O 2.277328 1.221376 2.399471 3.135957 4.652073 13 H 3.604115 2.717123 2.159685 1.088586 3.813924 14 H 6.034270 5.325904 3.819933 3.255197 2.160961 15 H 5.200461 4.703575 3.397984 3.810731 1.085958 6 7 8 9 10 6 C 0.000000 7 N 1.339661 0.000000 8 C 2.396647 2.803398 0.000000 9 H 3.392848 3.890420 1.087038 0.000000 10 H 5.961804 5.523503 4.095839 3.954828 0.000000 11 H 4.746524 4.487750 3.062489 3.065293 1.737924 12 O 4.994497 4.408660 3.444833 3.626627 2.514438 13 H 3.258408 2.064591 3.390436 4.303002 4.296970 14 H 1.088723 2.063542 3.391184 4.306982 7.029864 15 H 2.158742 3.380694 2.164814 2.512879 6.173633 11 12 13 14 15 11 H 0.000000 12 O 3.177535 0.000000 13 H 3.788573 3.069005 0.000000 14 H 5.750121 6.058228 4.122101 0.000000 15 H 4.912593 5.545993 4.898627 2.496045 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8672911 1.1442936 1.0071397 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.2530365916 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 off. 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-13362/138611/Gau-16077.chk" B after Tr= -0.001703 -0.001243 0.001459 Rot= 1.000000 0.000193 -0.000112 0.000067 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.980215164 A.U. after 9 cycles NFock= 9 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001699147 -0.000276143 0.002310599 2 6 0.002107495 0.001618095 -0.002619851 3 6 0.000056871 -0.003985167 -0.000923112 4 6 -0.000462022 0.002658306 0.001225910 5 6 -0.000004188 -0.000000645 -0.000008303 6 6 0.000005187 0.000013745 -0.000016482 7 7 0.000005652 -0.000014230 0.000015869 8 6 -0.000016653 -0.000018135 0.000009091 9 1 0.000009687 -0.000001858 0.000004470 10 1 -0.000001102 0.000011470 0.000006336 11 1 0.000004472 0.000000053 0.000001683 12 8 -0.000001534 -0.000001661 0.000000276 13 1 -0.000003252 -0.000000015 -0.000002383 14 1 -0.000000940 0.000000231 -0.000002162 15 1 -0.000000527 -0.000004046 -0.000001941 ------------------------------------------------------------------- Cartesian Forces: Max 0.003985167 RMS 0.001030076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003096067 RMS 0.000569096 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 23 out of 73 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= -4.74D-07 DEPred=-4.91D-07 R= 9.65D-01 Trust test= 9.65D-01 RLast= 1.62D-02 DXMaxT set to 5.28D-01 ITU= 0 1 0 Eigenvalues --- 0.00212 0.00975 0.01749 0.01848 0.02141 Eigenvalues --- 0.02411 0.02649 0.02761 0.03536 0.03633 Eigenvalues --- 0.03784 0.10945 0.12021 0.13547 0.14858 Eigenvalues --- 0.15867 0.16015 0.16847 0.21461 0.22717 Eigenvalues --- 0.23601 0.24938 0.27325 0.31654 0.34956 Eigenvalues --- 0.35187 0.35285 0.35409 0.38585 0.42013 Eigenvalues --- 0.44494 0.45432 0.46152 0.47142 0.49512 Eigenvalues --- 0.55525 0.58488 0.928801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.71205276D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95713 0.04287 Iteration 1 RMS(Cart)= 0.00010950 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000042 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58566 0.00000 -0.00002 0.00003 0.00000 2.58566 R2 1.91092 0.00000 0.00000 0.00000 -0.00001 1.91091 R3 1.90627 0.00000 0.00000 0.00001 0.00001 1.90628 R4 2.85086 0.00001 0.00002 0.00004 0.00005 2.85091 R5 2.30807 0.00000 0.00000 0.00000 0.00000 2.30806 R6 2.64779 0.00000 0.00000 0.00000 0.00000 2.64779 R7 2.64084 0.00001 -0.00001 0.00004 0.00002 2.64087 R8 2.52509 0.00000 -0.00001 0.00002 0.00001 2.52510 R9 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R10 2.63667 0.00001 -0.00001 0.00002 0.00001 2.63669 R11 2.63399 -0.00001 0.00001 -0.00002 -0.00001 2.63397 R12 2.05216 0.00000 0.00000 0.00000 0.00000 2.05216 R13 2.53159 -0.00002 0.00000 -0.00004 -0.00004 2.53155 R14 2.05739 0.00000 0.00000 0.00000 0.00000 2.05738 R15 2.05420 -0.00001 0.00000 -0.00002 -0.00002 2.05419 A1 2.06115 -0.00001 0.00006 -0.00008 -0.00002 2.06113 A2 2.12670 0.00000 0.00004 -0.00001 0.00003 2.12673 A3 2.07200 0.00001 0.00003 0.00007 0.00011 2.07211 A4 1.99433 -0.00002 -0.00001 -0.00009 -0.00010 1.99422 A5 2.14744 0.00005 0.00002 0.00001 0.00003 2.14747 A6 2.14118 0.00000 -0.00001 0.00008 0.00007 2.14125 A7 2.09143 0.00000 0.00000 -0.00004 -0.00004 2.09140 A8 2.13257 0.00000 0.00000 0.00003 0.00003 2.13259 A9 2.05902 0.00002 0.00000 0.00001 0.00001 2.05903 A10 2.16130 0.00000 0.00000 0.00001 0.00001 2.16131 A11 2.09089 0.00000 0.00001 -0.00003 -0.00002 2.09087 A12 2.03099 0.00001 -0.00001 0.00001 0.00001 2.03100 A13 2.06774 0.00001 0.00000 0.00003 0.00003 2.06777 A14 2.10161 0.00000 0.00001 -0.00001 0.00000 2.10161 A15 2.11382 -0.00001 -0.00001 -0.00002 -0.00002 2.11380 A16 2.15733 0.00001 0.00000 0.00001 0.00001 2.15734 A17 2.10148 0.00000 0.00000 -0.00001 0.00000 2.10147 A18 2.02437 0.00000 0.00000 0.00000 0.00000 2.02437 A19 2.04787 0.00000 0.00000 -0.00002 -0.00002 2.04785 A20 2.07283 -0.00002 0.00000 -0.00004 -0.00004 2.07279 A21 2.10057 0.00002 0.00002 0.00006 0.00007 2.10064 A22 2.10972 0.00000 -0.00001 -0.00002 -0.00003 2.10968 D1 -3.06205 -0.00085 -0.00027 -0.00005 -0.00031 -3.06236 D2 0.05639 0.00085 -0.00029 -0.00007 -0.00036 0.05603 D3 -0.15395 -0.00085 0.00039 -0.00011 0.00027 -0.15368 D4 2.96448 0.00085 0.00037 -0.00014 0.00023 2.96471 D5 1.91986 0.00310 0.00000 0.00000 0.00000 1.91986 D6 -1.20206 0.00200 -0.00007 0.00017 0.00010 -1.20196 D7 -1.19866 0.00140 0.00002 0.00003 0.00005 -1.19862 D8 1.96260 0.00030 -0.00005 0.00019 0.00014 1.96274 D9 -3.13137 -0.00054 -0.00007 0.00006 -0.00001 -3.13138 D10 0.01561 -0.00060 -0.00007 0.00001 -0.00006 0.01555 D11 -0.00863 0.00052 -0.00001 -0.00010 -0.00011 -0.00874 D12 3.13835 0.00045 -0.00001 -0.00014 -0.00015 3.13820 D13 -3.13713 0.00059 0.00009 -0.00005 0.00004 -3.13709 D14 -0.00859 0.00065 0.00008 -0.00011 -0.00003 -0.00863 D15 0.02379 -0.00049 0.00003 0.00011 0.00013 0.02392 D16 -3.13086 -0.00043 0.00001 0.00005 0.00006 -3.13080 D17 -0.00843 -0.00021 -0.00002 -0.00002 -0.00004 -0.00847 D18 3.12794 -0.00015 -0.00002 0.00002 0.00000 3.12794 D19 0.00506 0.00012 -0.00002 -0.00012 -0.00014 0.00492 D20 -3.13422 -0.00002 -0.00002 -0.00008 -0.00010 -3.13432 D21 -3.14124 0.00018 -0.00001 -0.00009 -0.00010 -3.14134 D22 0.00266 0.00004 0.00000 -0.00005 -0.00006 0.00260 D23 -0.02221 0.00020 -0.00001 -0.00001 -0.00002 -0.02223 D24 3.13251 0.00014 0.00000 0.00005 0.00005 3.13256 D25 3.12413 0.00014 -0.00003 -0.00004 -0.00006 3.12407 D26 -0.00433 0.00008 -0.00001 0.00002 0.00001 -0.00433 D27 0.01030 -0.00012 0.00003 0.00014 0.00017 0.01047 D28 -3.13351 0.00002 0.00003 0.00010 0.00013 -3.13338 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000428 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-1.025189D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3683 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0112 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0088 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5086 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2214 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4012 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3975 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3362 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0886 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3953 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3938 -DE/DX = 0.0 ! ! R12 R(5,15) 1.086 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3397 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0887 -DE/DX = 0.0 ! ! R15 R(8,9) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,10) 118.0952 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.851 -DE/DX = 0.0 ! ! A3 A(10,1,11) 118.7166 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.2665 -DE/DX = 0.0 ! ! A5 A(1,2,12) 123.0392 -DE/DX = 0.0 ! ! A6 A(3,2,12) 122.6803 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.8304 -DE/DX = 0.0 ! ! A8 A(2,3,8) 122.1872 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.9733 -DE/DX = 0.0 ! ! A10 A(3,4,7) 123.8332 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.799 -DE/DX = 0.0 ! ! A12 A(7,4,13) 116.3672 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.473 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.4132 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.1132 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.6061 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.4059 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.9879 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.3344 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.7642 -DE/DX = 0.0 ! ! A21 A(3,8,9) 120.3536 -DE/DX = 0.0 ! ! A22 A(5,8,9) 120.8779 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -175.4423 -DE/DX = -0.0009 ! ! D2 D(10,1,2,12) 3.2308 -DE/DX = 0.0008 ! ! D3 D(11,1,2,3) -8.8207 -DE/DX = -0.0009 ! ! D4 D(11,1,2,12) 169.8524 -DE/DX = 0.0008 ! ! D5 D(1,2,3,4) 110.0001 -DE/DX = 0.0031 ! ! D6 D(1,2,3,8) -68.8728 -DE/DX = 0.002 ! ! D7 D(12,2,3,4) -68.6784 -DE/DX = 0.0014 ! ! D8 D(12,2,3,8) 112.4487 -DE/DX = 0.0003 ! ! D9 D(2,3,4,7) -179.4143 -DE/DX = -0.0005 ! ! D10 D(2,3,4,13) 0.8945 -DE/DX = -0.0006 ! ! D11 D(8,3,4,7) -0.4944 -DE/DX = 0.0005 ! ! D12 D(8,3,4,13) 179.8143 -DE/DX = 0.0005 ! ! D13 D(2,3,8,5) -179.7443 -DE/DX = 0.0006 ! ! D14 D(2,3,8,9) -0.4923 -DE/DX = 0.0006 ! ! D15 D(4,3,8,5) 1.3629 -DE/DX = -0.0005 ! ! D16 D(4,3,8,9) -179.3851 -DE/DX = -0.0004 ! ! D17 D(3,4,7,6) -0.4831 -DE/DX = -0.0002 ! ! D18 D(13,4,7,6) 179.2178 -DE/DX = -0.0001 ! ! D19 D(8,5,6,7) 0.2901 -DE/DX = 0.0001 ! ! D20 D(8,5,6,14) -179.5778 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) -179.9798 -DE/DX = 0.0002 ! ! D22 D(15,5,6,14) 0.1523 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) -1.2723 -DE/DX = 0.0002 ! ! D24 D(6,5,8,9) 179.4798 -DE/DX = 0.0001 ! ! D25 D(15,5,8,3) 178.9996 -DE/DX = 0.0001 ! ! D26 D(15,5,8,9) -0.2483 -DE/DX = 0.0001 ! ! D27 D(5,6,7,4) 0.59 -DE/DX = -0.0001 ! ! D28 D(14,6,7,4) -179.5367 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01502285 RMS(Int)= 0.00798869 Iteration 2 RMS(Cart)= 0.00017953 RMS(Int)= 0.00798790 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00798790 Iteration 1 RMS(Cart)= 0.00817623 RMS(Int)= 0.00435047 Iteration 2 RMS(Cart)= 0.00445190 RMS(Int)= 0.00486003 Iteration 3 RMS(Cart)= 0.00242424 RMS(Int)= 0.00548859 Iteration 4 RMS(Cart)= 0.00132015 RMS(Int)= 0.00590241 Iteration 5 RMS(Cart)= 0.00071891 RMS(Int)= 0.00614433 Iteration 6 RMS(Cart)= 0.00039150 RMS(Int)= 0.00628037 Iteration 7 RMS(Cart)= 0.00021320 RMS(Int)= 0.00635563 Iteration 8 RMS(Cart)= 0.00011610 RMS(Int)= 0.00639696 Iteration 9 RMS(Cart)= 0.00006323 RMS(Int)= 0.00641956 Iteration 10 RMS(Cart)= 0.00003443 RMS(Int)= 0.00643189 Iteration 11 RMS(Cart)= 0.00001875 RMS(Int)= 0.00643862 Iteration 12 RMS(Cart)= 0.00001021 RMS(Int)= 0.00644228 Iteration 13 RMS(Cart)= 0.00000556 RMS(Int)= 0.00644428 Iteration 14 RMS(Cart)= 0.00000303 RMS(Int)= 0.00644537 Iteration 15 RMS(Cart)= 0.00000165 RMS(Int)= 0.00644596 Iteration 16 RMS(Cart)= 0.00000090 RMS(Int)= 0.00644628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.331055 -0.648991 0.585130 2 6 0 0.228608 0.511506 1.046209 3 6 0 1.437198 0.309823 1.926339 4 6 0 2.692817 0.763304 1.500735 5 6 0 2.511094 -0.436353 3.941367 6 6 0 3.711203 0.044327 3.416463 7 7 0 3.813293 0.631852 2.216852 8 6 0 1.353010 -0.309806 3.176107 9 1 0 0.397952 -0.675079 3.545026 10 1 0 -1.115141 -0.580176 -0.049737 11 1 0 0.126473 -1.541283 0.695431 12 8 0 -0.224848 1.616579 0.791331 13 1 0 2.790843 1.258176 0.536089 14 1 0 4.635701 -0.043877 3.984667 15 1 0 2.487029 -0.900004 4.923081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.368419 0.000000 3 C 2.417620 1.508640 0.000000 4 C 3.460738 2.518396 1.401200 0.000000 5 C 4.403107 3.806589 2.402159 2.725598 0.000000 6 C 4.983672 4.238493 2.731676 2.285619 1.395292 7 N 4.634511 3.772910 2.415352 1.336252 2.410547 8 C 3.108742 2.544660 1.397479 2.398649 1.393843 9 H 3.048461 2.771416 2.161067 3.393298 2.163203 10 H 1.011229 2.049032 3.348345 4.325442 5.394366 11 H 1.008803 2.085047 2.580645 3.541999 4.176528 12 O 2.277412 1.221381 2.399636 3.121554 4.650015 13 H 3.658680 2.717128 2.159751 1.088600 3.813871 14 H 6.049106 5.325923 3.819979 3.255190 2.160988 15 H 5.179036 4.703505 3.397982 3.810695 1.085961 6 7 8 9 10 6 C 0.000000 7 N 1.339654 0.000000 8 C 2.396718 2.803548 0.000000 9 H 3.392890 3.890587 1.087042 0.000000 10 H 5.974792 5.558408 4.070742 3.901381 0.000000 11 H 4.771631 4.542012 3.028973 2.990686 1.737990 12 O 4.985558 4.394130 3.447861 3.636263 2.515104 13 H 3.258381 2.064618 3.390520 4.303150 4.356540 14 H 1.088730 2.063525 3.391247 4.306997 7.045298 15 H 2.158764 3.380715 2.164775 2.512741 6.148726 11 12 13 14 15 11 H 0.000000 12 O 3.178791 0.000000 13 H 3.867974 3.047621 0.000000 14 H 5.778792 6.048095 4.122079 0.000000 15 H 4.884310 5.546063 4.898545 2.496071 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8690002 1.1492075 1.0021424 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.2558852435 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 off. 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-13362/138611/Gau-16077.chk" B after Tr= 0.024792 -0.004454 -0.018662 Rot= 0.999998 0.001034 0.001626 0.000263 Ang= 0.22 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.980682532 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000996472 -0.000040533 0.001140737 2 6 -0.001415369 0.000100723 0.002382256 3 6 0.000818878 -0.001482758 -0.001840729 4 6 -0.000225748 0.002007789 0.001213229 5 6 0.000042493 -0.000003371 -0.000057256 6 6 -0.000058164 0.000093498 0.000048578 7 7 0.000012709 0.000078587 -0.000098820 8 6 -0.000049271 -0.000832860 -0.000343935 9 1 -0.000000970 -0.000032167 -0.000054732 10 1 0.000008827 -0.000044170 0.000033672 11 1 0.000200422 0.000085443 -0.000370253 12 8 0.001734103 0.000168484 -0.002067251 13 1 -0.000050929 -0.000095634 0.000013497 14 1 0.000002422 -0.000052967 -0.000015805 15 1 -0.000022931 0.000049937 0.000016812 ------------------------------------------------------------------- Cartesian Forces: Max 0.002382256 RMS 0.000818740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002418215 RMS 0.000492556 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 24 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00212 0.00973 0.01748 0.01847 0.02141 Eigenvalues --- 0.02411 0.02648 0.02760 0.03536 0.03629 Eigenvalues --- 0.03782 0.10946 0.12020 0.13551 0.14877 Eigenvalues --- 0.15865 0.16015 0.16854 0.21467 0.22724 Eigenvalues --- 0.23610 0.24940 0.27318 0.31639 0.34956 Eigenvalues --- 0.35186 0.35285 0.35409 0.38584 0.42014 Eigenvalues --- 0.44494 0.45427 0.46152 0.47141 0.49517 Eigenvalues --- 0.55522 0.58490 0.928811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.50224245D-04 EMin= 2.12373008D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02342390 RMS(Int)= 0.00058800 Iteration 2 RMS(Cart)= 0.00062663 RMS(Int)= 0.00012109 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00012109 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58594 0.00005 0.00000 0.00140 0.00140 2.58734 R2 1.91095 -0.00003 0.00000 -0.00009 -0.00009 1.91086 R3 1.90636 -0.00002 0.00000 0.00001 0.00001 1.90637 R4 2.85092 -0.00024 0.00000 -0.00223 -0.00223 2.84869 R5 2.30807 -0.00006 0.00000 0.00029 0.00029 2.30837 R6 2.64788 0.00000 0.00000 0.00019 0.00021 2.64810 R7 2.64085 -0.00005 0.00000 0.00039 0.00041 2.64126 R8 2.52515 -0.00008 0.00000 -0.00030 -0.00029 2.52486 R9 2.05716 -0.00006 0.00000 -0.00030 -0.00030 2.05686 R10 2.63672 0.00001 0.00000 0.00011 0.00008 2.63680 R11 2.63398 -0.00001 0.00000 -0.00001 -0.00001 2.63397 R12 2.05217 -0.00001 0.00000 -0.00001 -0.00001 2.05216 R13 2.53158 0.00004 0.00000 0.00011 0.00008 2.53166 R14 2.05740 0.00000 0.00000 -0.00004 -0.00004 2.05737 R15 2.05421 -0.00001 0.00000 -0.00008 -0.00008 2.05413 A1 2.06116 0.00005 0.00000 -0.00378 -0.00400 2.05716 A2 2.12678 -0.00007 0.00000 -0.00213 -0.00235 2.12443 A3 2.07202 -0.00004 0.00000 -0.00185 -0.00208 2.06994 A4 1.99417 0.00036 0.00000 0.00082 0.00038 1.99456 A5 2.14736 0.00002 0.00000 0.00007 -0.00036 2.14699 A6 2.14138 -0.00036 0.00000 0.00031 -0.00012 2.14126 A7 2.09141 0.00034 0.00000 -0.00446 -0.00475 2.08666 A8 2.13263 -0.00038 0.00000 0.00449 0.00420 2.13683 A9 2.05909 0.00003 0.00000 0.00037 0.00020 2.05929 A10 2.16130 0.00007 0.00000 -0.00016 -0.00011 2.16119 A11 2.09090 -0.00010 0.00000 -0.00158 -0.00161 2.08930 A12 2.03097 0.00002 0.00000 0.00173 0.00171 2.03268 A13 2.06782 0.00003 0.00000 -0.00015 -0.00016 2.06766 A14 2.10160 0.00000 0.00000 -0.00005 -0.00005 2.10155 A15 2.11376 -0.00003 0.00000 0.00019 0.00020 2.11396 A16 2.15736 0.00003 0.00000 0.00039 0.00036 2.15772 A17 2.10148 -0.00003 0.00000 -0.00025 -0.00024 2.10124 A18 2.02435 0.00000 0.00000 -0.00013 -0.00012 2.02423 A19 2.04782 -0.00010 0.00000 -0.00014 -0.00015 2.04767 A20 2.07282 -0.00007 0.00000 -0.00039 -0.00035 2.07247 A21 2.10067 0.00000 0.00000 0.00008 0.00006 2.10073 A22 2.10964 0.00007 0.00000 0.00027 0.00025 2.10989 D1 -3.08630 0.00030 0.00000 0.03574 0.03570 -3.05060 D2 0.07999 -0.00034 0.00000 -0.01761 -0.01763 0.06235 D3 -0.17764 -0.00002 0.00000 -0.00288 -0.00286 -0.18051 D4 2.98865 -0.00066 0.00000 -0.05623 -0.05620 2.93245 D5 2.00713 0.00177 0.00000 0.00000 0.00000 2.00713 D6 -1.14569 0.00118 0.00000 0.04260 0.04260 -1.10310 D7 -1.15907 0.00242 0.00000 0.05314 0.05314 -1.10593 D8 1.97130 0.00182 0.00000 0.09574 0.09573 2.06703 D9 3.13672 -0.00035 0.00000 0.02462 0.02452 -3.12195 D10 -0.00130 -0.00039 0.00000 0.02656 0.02648 0.02518 D11 0.00588 0.00023 0.00000 -0.01623 -0.01622 -0.01033 D12 -3.13214 0.00019 0.00000 -0.01430 -0.01426 3.13679 D13 -3.12054 0.00038 0.00000 -0.02429 -0.02439 3.13825 D14 0.00964 0.00039 0.00000 -0.02814 -0.02822 -0.01858 D15 0.01003 -0.00020 0.00000 0.01752 0.01753 0.02756 D16 3.14021 -0.00020 0.00000 0.01367 0.01370 -3.12927 D17 -0.01433 -0.00011 0.00000 0.00466 0.00464 -0.00969 D18 3.12381 -0.00007 0.00000 0.00278 0.00273 3.12654 D19 0.00838 0.00004 0.00000 -0.00338 -0.00336 0.00502 D20 -3.13493 0.00002 0.00000 0.00101 0.00102 -3.13391 D21 -3.13623 0.00009 0.00000 -0.00528 -0.00529 -3.14152 D22 0.00365 0.00007 0.00000 -0.00090 -0.00091 0.00274 D23 -0.01664 0.00008 0.00000 -0.00852 -0.00854 -0.02518 D24 3.13643 0.00008 0.00000 -0.00465 -0.00468 3.13174 D25 3.12799 0.00003 0.00000 -0.00660 -0.00659 3.12140 D26 -0.00213 0.00003 0.00000 -0.00273 -0.00274 -0.00487 D27 0.00701 -0.00003 0.00000 0.00544 0.00545 0.01246 D28 -3.13293 -0.00001 0.00000 0.00123 0.00124 -3.13169 Item Value Threshold Converged? Maximum Force 0.001646 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.115622 0.001800 NO RMS Displacement 0.023523 0.001200 NO Predicted change in Energy=-1.790839D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.334972 -0.651278 0.606831 2 6 0 0.223981 0.517104 1.050745 3 6 0 1.426792 0.330196 1.939987 4 6 0 2.682440 0.777237 1.507344 5 6 0 2.512055 -0.445413 3.937658 6 6 0 3.709578 0.040170 3.411253 7 7 0 3.806700 0.636165 2.215366 8 6 0 1.350163 -0.311039 3.179545 9 1 0 0.397560 -0.683441 3.547558 10 1 0 -1.094785 -0.589245 -0.057491 11 1 0 0.123825 -1.540665 0.734056 12 8 0 -0.194508 1.619026 0.730146 13 1 0 2.775007 1.276199 0.544445 14 1 0 4.637009 -0.054753 3.973528 15 1 0 2.493332 -0.920261 4.914119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.369161 0.000000 3 C 2.417521 1.507462 0.000000 4 C 3.457796 2.513996 1.401313 0.000000 5 C 4.386611 3.807360 2.402094 2.725864 0.000000 6 C 4.970037 4.236609 2.731273 2.285421 1.395334 7 N 4.625834 3.769137 2.415246 1.336097 2.410852 8 C 3.094237 2.546743 1.397697 2.399075 1.393838 9 H 3.030761 2.775881 2.161264 3.393631 2.163313 10 H 1.011181 2.047276 3.345690 4.310848 5.384348 11 H 1.008807 2.084403 2.579169 3.537959 4.143222 12 O 2.277985 1.221536 2.398627 3.096688 4.677128 13 H 3.659375 2.709299 2.158736 1.088442 3.814051 14 H 6.034160 5.323955 3.819551 3.254936 2.160864 15 H 5.159882 4.705490 3.398030 3.810954 1.085958 6 7 8 9 10 6 C 0.000000 7 N 1.339697 0.000000 8 C 2.396638 2.803820 0.000000 9 H 3.392883 3.890800 1.087001 0.000000 10 H 5.959048 5.540042 4.066149 3.902864 0.000000 11 H 4.745951 4.527299 2.999384 2.953906 1.736881 12 O 4.992295 4.379676 3.480045 3.686422 2.511441 13 H 3.258800 2.065432 3.390170 4.302456 4.337914 14 H 1.088711 2.063471 3.391083 4.306927 7.027678 15 H 2.158770 3.380926 2.164886 2.513132 6.140119 11 12 13 14 15 11 H 0.000000 12 O 3.175689 0.000000 13 H 3.872911 2.995002 0.000000 14 H 5.750735 6.055132 4.122753 0.000000 15 H 4.844832 5.583734 4.898757 2.495829 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8656697 1.1555065 0.9996566 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.3866242651 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.67D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.006393 -0.006439 -0.009851 Rot= 0.999994 0.002912 0.001041 0.001841 Ang= 0.41 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.980856964 A.U. after 12 cycles NFock= 12 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.002067150 0.000023818 0.002654586 2 6 0.002593357 0.001293121 -0.002918429 3 6 0.000030880 -0.004376019 -0.001137171 4 6 -0.000551580 0.003024700 0.001476188 5 6 0.000008656 -0.000019837 0.000014839 6 6 -0.000005811 -0.000055907 0.000049704 7 7 -0.000036263 0.000056460 -0.000069883 8 6 0.000094272 0.000090225 -0.000046599 9 1 -0.000043183 0.000019458 -0.000004322 10 1 -0.000020219 -0.000045691 -0.000038196 11 1 -0.000014615 0.000000144 -0.000017517 12 8 -0.000004682 -0.000002752 0.000014440 13 1 -0.000001258 0.000002724 0.000012105 14 1 0.000009165 -0.000010497 0.000009247 15 1 0.000008433 0.000000052 0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.004376019 RMS 0.001158098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003573642 RMS 0.000658034 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 24 out of 73 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= -1.74D-04 DEPred=-1.79D-04 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 8.8882D-01 4.5037D-01 Trust test= 9.74D-01 RLast= 1.50D-01 DXMaxT set to 5.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00213 0.01002 0.01748 0.01862 0.02143 Eigenvalues --- 0.02414 0.02646 0.02761 0.03536 0.03641 Eigenvalues --- 0.03782 0.10949 0.12020 0.13535 0.14819 Eigenvalues --- 0.15867 0.16013 0.16832 0.21446 0.22701 Eigenvalues --- 0.23602 0.24947 0.27302 0.31656 0.34956 Eigenvalues --- 0.35187 0.35285 0.35409 0.38584 0.42010 Eigenvalues --- 0.44495 0.45430 0.46152 0.47140 0.49512 Eigenvalues --- 0.55525 0.58489 0.928801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.63120286D-07 EMin= 2.12646053D-03 Quartic linear search produced a step of -0.00563. Iteration 1 RMS(Cart)= 0.00109205 RMS(Int)= 0.00000280 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58734 0.00003 -0.00001 0.00015 0.00014 2.58748 R2 1.91086 0.00004 0.00000 0.00008 0.00008 1.91094 R3 1.90637 -0.00001 0.00000 0.00002 0.00002 1.90639 R4 2.84869 -0.00005 0.00001 -0.00027 -0.00026 2.84843 R5 2.30837 0.00000 0.00000 0.00001 0.00001 2.30838 R6 2.64810 0.00000 0.00000 -0.00003 -0.00003 2.64807 R7 2.64126 -0.00007 0.00000 -0.00008 -0.00009 2.64118 R8 2.52486 -0.00002 0.00000 -0.00008 -0.00008 2.52478 R9 2.05686 -0.00001 0.00000 0.00000 0.00000 2.05686 R10 2.63680 -0.00002 0.00000 -0.00005 -0.00005 2.63675 R11 2.63397 0.00001 0.00000 0.00002 0.00002 2.63399 R12 2.05216 0.00000 0.00000 0.00000 0.00000 2.05217 R13 2.53166 0.00007 0.00000 0.00014 0.00014 2.53180 R14 2.05737 0.00001 0.00000 0.00003 0.00003 2.05739 R15 2.05413 0.00003 0.00000 0.00007 0.00007 2.05420 A1 2.05716 0.00005 0.00002 -0.00036 -0.00035 2.05681 A2 2.12443 -0.00001 0.00001 -0.00054 -0.00053 2.12390 A3 2.06994 -0.00004 0.00001 -0.00090 -0.00090 2.06904 A4 1.99456 0.00022 0.00000 0.00076 0.00076 1.99532 A5 2.14699 -0.00005 0.00000 -0.00036 -0.00035 2.14664 A6 2.14126 -0.00013 0.00000 -0.00039 -0.00039 2.14088 A7 2.08666 0.00006 0.00003 0.00047 0.00050 2.08716 A8 2.13683 -0.00002 -0.00002 -0.00032 -0.00034 2.13649 A9 2.05929 0.00000 0.00000 -0.00015 -0.00015 2.05914 A10 2.16119 0.00000 0.00000 0.00005 0.00005 2.16124 A11 2.08930 0.00000 0.00001 -0.00009 -0.00008 2.08922 A12 2.03268 0.00000 -0.00001 0.00004 0.00003 2.03271 A13 2.06766 -0.00002 0.00000 -0.00008 -0.00008 2.06758 A14 2.10155 0.00000 0.00000 -0.00001 -0.00001 2.10154 A15 2.11396 0.00002 0.00000 0.00009 0.00009 2.11405 A16 2.15772 -0.00002 0.00000 -0.00009 -0.00009 2.15762 A17 2.10124 0.00000 0.00000 0.00002 0.00002 2.10126 A18 2.02423 0.00002 0.00000 0.00007 0.00007 2.02430 A19 2.04767 0.00001 0.00000 0.00008 0.00008 2.04775 A20 2.07247 0.00005 0.00000 0.00022 0.00022 2.07269 A21 2.10073 -0.00005 0.00000 -0.00034 -0.00034 2.10038 A22 2.10989 0.00000 0.00000 0.00013 0.00013 2.11001 D1 -3.05060 -0.00097 -0.00020 0.00307 0.00287 -3.04773 D2 0.06235 0.00099 0.00010 0.00358 0.00367 0.06603 D3 -0.18051 -0.00099 0.00002 -0.00465 -0.00463 -0.18514 D4 2.93245 0.00098 0.00032 -0.00415 -0.00383 2.92862 D5 2.00713 0.00357 0.00000 0.00000 0.00000 2.00713 D6 -1.10310 0.00230 -0.00024 -0.00015 -0.00039 -1.10349 D7 -1.10593 0.00161 -0.00030 -0.00050 -0.00080 -1.10673 D8 2.06703 0.00034 -0.00054 -0.00065 -0.00119 2.06584 D9 -3.12195 -0.00060 -0.00014 0.00046 0.00033 -3.12162 D10 0.02518 -0.00068 -0.00015 0.00055 0.00040 0.02558 D11 -0.01033 0.00062 0.00009 0.00061 0.00070 -0.00964 D12 3.13679 0.00054 0.00008 0.00070 0.00078 3.13756 D13 3.13825 0.00066 0.00014 -0.00075 -0.00061 3.13764 D14 -0.01858 0.00074 0.00016 -0.00058 -0.00042 -0.01900 D15 0.02756 -0.00060 -0.00010 -0.00091 -0.00101 0.02655 D16 -3.12927 -0.00052 -0.00008 -0.00074 -0.00082 -3.13009 D17 -0.00969 -0.00023 -0.00003 0.00029 0.00026 -0.00943 D18 3.12654 -0.00016 -0.00002 0.00020 0.00019 3.12673 D19 0.00502 0.00015 0.00002 0.00057 0.00059 0.00561 D20 -3.13391 -0.00003 -0.00001 0.00036 0.00035 -3.13356 D21 -3.14152 0.00022 0.00003 0.00050 0.00053 -3.14098 D22 0.00274 0.00004 0.00001 0.00029 0.00030 0.00304 D23 -0.02518 0.00024 0.00005 0.00037 0.00042 -0.02476 D24 3.13174 0.00016 0.00003 0.00020 0.00023 3.13197 D25 3.12140 0.00017 0.00004 0.00044 0.00047 3.12187 D26 -0.00487 0.00009 0.00002 0.00027 0.00029 -0.00459 D27 0.01246 -0.00016 -0.00003 -0.00090 -0.00093 0.01153 D28 -3.13169 0.00001 -0.00001 -0.00069 -0.00070 -3.13239 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.005331 0.001800 NO RMS Displacement 0.001092 0.001200 YES Predicted change in Energy=-3.314451D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.335877 -0.651781 0.607478 2 6 0 0.223705 0.516435 1.051262 3 6 0 1.426775 0.330195 1.940065 4 6 0 2.682434 0.777132 1.507389 5 6 0 2.512139 -0.445039 3.937974 6 6 0 3.709769 0.039784 3.411185 7 7 0 3.806696 0.636034 2.215325 8 6 0 1.350195 -0.310197 3.180009 9 1 0 0.397313 -0.681764 3.548247 10 1 0 -1.094239 -0.589155 -0.058509 11 1 0 0.124882 -1.540654 0.731235 12 8 0 -0.195311 1.618343 0.731281 13 1 0 2.774919 1.276118 0.544493 14 1 0 4.637360 -0.055767 3.973118 15 1 0 2.493416 -0.919681 4.914537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.369236 0.000000 3 C 2.418058 1.507326 0.000000 4 C 3.458588 2.514231 1.401299 0.000000 5 C 4.387043 3.807160 2.402217 2.725884 0.000000 6 C 4.970542 4.236635 2.731409 2.285507 1.395305 7 N 4.626505 3.769240 2.415229 1.336057 2.410833 8 C 3.094743 2.546343 1.397651 2.398917 1.393847 9 H 3.030939 2.775023 2.161043 3.393414 2.163427 10 H 1.011224 2.047169 3.345895 4.310688 5.385036 11 H 1.008816 2.084179 2.579975 3.537742 4.145184 12 O 2.277838 1.221541 2.398259 3.096997 4.676613 13 H 3.660302 2.709727 2.158676 1.088443 3.814072 14 H 6.034554 5.324003 3.819702 3.255039 2.160863 15 H 5.160177 4.705200 3.398146 3.810979 1.085961 6 7 8 9 10 6 C 0.000000 7 N 1.339772 0.000000 8 C 2.396564 2.803635 0.000000 9 H 3.392903 3.890652 1.087035 0.000000 10 H 5.959265 5.539908 4.067072 3.904100 0.000000 11 H 4.746719 4.527279 3.001985 2.957612 1.736462 12 O 4.992333 4.379884 3.479098 3.684697 2.510953 13 H 3.258894 2.065418 3.390011 4.302191 4.337422 14 H 1.088725 2.063595 3.391048 4.307016 7.027784 15 H 2.158739 3.380931 2.164951 2.513365 6.140986 11 12 13 14 15 11 H 0.000000 12 O 3.175183 0.000000 13 H 3.871921 2.995709 0.000000 14 H 5.751274 6.055316 4.122872 0.000000 15 H 4.847224 5.583050 4.898781 2.495819 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8660646 1.1553344 0.9996611 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.3836671580 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.67D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.000959 -0.000658 0.001099 Rot= 1.000000 0.000041 -0.000085 -0.000016 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.980857288 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001993299 -0.000056911 0.002654778 2 6 0.002495452 0.001444440 -0.002990368 3 6 0.000055680 -0.004456302 -0.001066431 4 6 -0.000575684 0.003039965 0.001419276 5 6 0.000004503 -0.000012647 0.000006234 6 6 -0.000011395 -0.000003043 0.000004618 7 7 0.000000726 -0.000000456 -0.000024303 8 6 0.000029809 0.000021887 -0.000008979 9 1 -0.000006429 0.000000840 0.000001767 10 1 -0.000012673 -0.000000770 -0.000004918 11 1 0.000006713 -0.000017606 0.000008921 12 8 -0.000005587 0.000032660 -0.000004465 13 1 0.000011866 0.000000273 0.000005872 14 1 0.000001788 0.000005033 -0.000000735 15 1 -0.000001470 0.000002636 -0.000001266 ------------------------------------------------------------------- Cartesian Forces: Max 0.004456302 RMS 0.001163050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003567607 RMS 0.000655772 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 24 out of 73 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= -3.24D-07 DEPred=-3.31D-07 R= 9.78D-01 Trust test= 9.78D-01 RLast= 8.33D-03 DXMaxT set to 5.28D-01 ITU= 0 1 0 Eigenvalues --- 0.00235 0.01005 0.01743 0.01864 0.02147 Eigenvalues --- 0.02421 0.02655 0.02758 0.03536 0.03644 Eigenvalues --- 0.03778 0.10952 0.12017 0.13585 0.15268 Eigenvalues --- 0.15958 0.15992 0.17057 0.21471 0.22261 Eigenvalues --- 0.23448 0.24202 0.25419 0.31884 0.34955 Eigenvalues --- 0.35138 0.35284 0.35351 0.38134 0.42079 Eigenvalues --- 0.44444 0.45355 0.46170 0.47102 0.49355 Eigenvalues --- 0.55532 0.58528 0.931991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.94847931D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97764 0.02236 Iteration 1 RMS(Cart)= 0.00023341 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58748 0.00002 0.00000 0.00001 0.00001 2.58749 R2 1.91094 0.00001 0.00000 0.00002 0.00002 1.91095 R3 1.90639 0.00002 0.00000 0.00003 0.00003 1.90641 R4 2.84843 -0.00002 0.00001 -0.00009 -0.00008 2.84835 R5 2.30838 0.00003 0.00000 0.00004 0.00004 2.30842 R6 2.64807 0.00002 0.00000 0.00005 0.00006 2.64813 R7 2.64118 -0.00002 0.00000 -0.00004 -0.00004 2.64114 R8 2.52478 -0.00001 0.00000 -0.00002 -0.00002 2.52476 R9 2.05686 0.00000 0.00000 -0.00001 -0.00001 2.05685 R10 2.63675 0.00000 0.00000 -0.00002 -0.00002 2.63673 R11 2.63399 0.00000 0.00000 0.00001 0.00001 2.63400 R12 2.05217 0.00000 0.00000 0.00000 -0.00001 2.05216 R13 2.53180 0.00002 0.00000 0.00003 0.00003 2.53183 R14 2.05739 0.00000 0.00000 0.00000 0.00000 2.05740 R15 2.05420 0.00001 0.00000 0.00002 0.00002 2.05422 A1 2.05681 0.00000 0.00001 0.00013 0.00014 2.05695 A2 2.12390 0.00000 0.00001 0.00013 0.00014 2.12404 A3 2.06904 0.00000 0.00002 0.00012 0.00014 2.06918 A4 1.99532 0.00004 -0.00002 0.00011 0.00009 1.99541 A5 2.14664 0.00005 0.00001 -0.00003 -0.00002 2.14662 A6 2.14088 -0.00004 0.00001 -0.00008 -0.00007 2.14080 A7 2.08716 -0.00002 -0.00001 -0.00009 -0.00010 2.08706 A8 2.13649 0.00003 0.00001 0.00012 0.00013 2.13661 A9 2.05914 0.00002 0.00000 -0.00003 -0.00003 2.05911 A10 2.16124 -0.00001 0.00000 0.00000 0.00000 2.16124 A11 2.08922 0.00002 0.00000 0.00006 0.00006 2.08928 A12 2.03271 -0.00001 0.00000 -0.00006 -0.00006 2.03265 A13 2.06758 -0.00001 0.00000 -0.00004 -0.00003 2.06755 A14 2.10154 0.00001 0.00000 0.00004 0.00004 2.10158 A15 2.11405 0.00000 0.00000 0.00000 0.00000 2.11405 A16 2.15762 0.00001 0.00000 0.00001 0.00001 2.15764 A17 2.10126 0.00000 0.00000 0.00000 0.00000 2.10126 A18 2.02430 -0.00001 0.00000 -0.00002 -0.00002 2.02428 A19 2.04775 0.00000 0.00000 0.00000 0.00000 2.04775 A20 2.07269 0.00000 0.00000 0.00006 0.00005 2.07274 A21 2.10038 0.00000 0.00001 -0.00004 -0.00003 2.10035 A22 2.11001 0.00000 0.00000 -0.00002 -0.00002 2.11000 D1 -3.04773 -0.00098 -0.00006 -0.00052 -0.00058 -3.04831 D2 0.06603 0.00098 -0.00008 -0.00066 -0.00075 0.06528 D3 -0.18514 -0.00098 0.00010 0.00109 0.00120 -0.18394 D4 2.92862 0.00098 0.00009 0.00094 0.00103 2.92965 D5 2.00713 0.00357 0.00000 0.00000 0.00000 2.00713 D6 -1.10349 0.00230 0.00001 0.00002 0.00003 -1.10346 D7 -1.10673 0.00162 0.00002 0.00015 0.00017 -1.10656 D8 2.06584 0.00035 0.00003 0.00016 0.00019 2.06603 D9 -3.12162 -0.00061 -0.00001 0.00008 0.00007 -3.12155 D10 0.02558 -0.00068 -0.00001 0.00010 0.00009 0.02567 D11 -0.00964 0.00060 -0.00002 0.00007 0.00005 -0.00958 D12 3.13756 0.00053 -0.00002 0.00009 0.00007 3.13763 D13 3.13764 0.00068 0.00001 -0.00011 -0.00010 3.13755 D14 -0.01900 0.00075 0.00001 -0.00006 -0.00005 -0.01905 D15 0.02655 -0.00057 0.00002 -0.00009 -0.00007 0.02648 D16 -3.13009 -0.00050 0.00002 -0.00005 -0.00003 -3.13012 D17 -0.00943 -0.00024 -0.00001 -0.00003 -0.00004 -0.00947 D18 3.12673 -0.00017 0.00000 -0.00005 -0.00006 3.12667 D19 0.00561 0.00014 -0.00001 -0.00006 -0.00007 0.00553 D20 -3.13356 -0.00003 -0.00001 -0.00011 -0.00012 -3.13367 D21 -3.14098 0.00021 -0.00001 0.00003 0.00002 -3.14096 D22 0.00304 0.00004 -0.00001 -0.00002 -0.00002 0.00301 D23 -0.02476 0.00023 -0.00001 0.00009 0.00008 -0.02468 D24 3.13197 0.00016 -0.00001 0.00004 0.00004 3.13201 D25 3.12187 0.00016 -0.00001 0.00000 -0.00001 3.12186 D26 -0.00459 0.00009 -0.00001 -0.00005 -0.00006 -0.00464 D27 0.01153 -0.00014 0.00002 0.00003 0.00005 0.01159 D28 -3.13239 0.00002 0.00002 0.00008 0.00009 -3.13230 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000999 0.001800 YES RMS Displacement 0.000233 0.001200 YES Predicted change in Energy=-2.087598D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3692 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0112 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0088 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5073 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2215 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4013 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3977 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3361 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0884 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3953 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3938 -DE/DX = 0.0 ! ! R12 R(5,15) 1.086 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3398 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0887 -DE/DX = 0.0 ! ! R15 R(8,9) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,10) 117.8467 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.6905 -DE/DX = 0.0 ! ! A3 A(10,1,11) 118.5473 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.3233 -DE/DX = 0.0 ! ! A5 A(1,2,12) 122.9934 -DE/DX = 0.0 ! ! A6 A(3,2,12) 122.6631 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5854 -DE/DX = 0.0 ! ! A8 A(2,3,8) 122.4118 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.9799 -DE/DX = 0.0 ! ! A10 A(3,4,7) 123.8301 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.7033 -DE/DX = 0.0 ! ! A12 A(7,4,13) 116.4659 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.4638 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.4095 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.1261 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.6228 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.3933 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.9838 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.3275 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.7562 -DE/DX = 0.0 ! ! A21 A(3,8,9) 120.3432 -DE/DX = 0.0 ! ! A22 A(5,8,9) 120.8949 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -174.6219 -DE/DX = -0.001 ! ! D2 D(10,1,2,12) 3.7831 -DE/DX = 0.001 ! ! D3 D(11,1,2,3) -10.6076 -DE/DX = -0.001 ! ! D4 D(11,1,2,12) 167.7974 -DE/DX = 0.001 ! ! D5 D(1,2,3,4) 115.0 -DE/DX = 0.0036 ! ! D6 D(1,2,3,8) -63.2254 -DE/DX = 0.0023 ! ! D7 D(12,2,3,4) -63.4109 -DE/DX = 0.0016 ! ! D8 D(12,2,3,8) 118.3637 -DE/DX = 0.0003 ! ! D9 D(2,3,4,7) -178.8556 -DE/DX = -0.0006 ! ! D10 D(2,3,4,13) 1.4656 -DE/DX = -0.0007 ! ! D11 D(8,3,4,7) -0.5521 -DE/DX = 0.0006 ! ! D12 D(8,3,4,13) 179.7692 -DE/DX = 0.0005 ! ! D13 D(2,3,8,5) 179.7737 -DE/DX = 0.0007 ! ! D14 D(2,3,8,9) -1.0886 -DE/DX = 0.0007 ! ! D15 D(4,3,8,5) 1.5212 -DE/DX = -0.0006 ! ! D16 D(4,3,8,9) -179.3412 -DE/DX = -0.0005 ! ! D17 D(3,4,7,6) -0.5401 -DE/DX = -0.0002 ! ! D18 D(13,4,7,6) 179.1482 -DE/DX = -0.0002 ! ! D19 D(8,5,6,7) 0.3212 -DE/DX = 0.0001 ! ! D20 D(8,5,6,14) -179.5396 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) -179.9651 -DE/DX = 0.0002 ! ! D22 D(15,5,6,14) 0.174 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) -1.4185 -DE/DX = 0.0002 ! ! D24 D(6,5,8,9) 179.4487 -DE/DX = 0.0002 ! ! D25 D(15,5,8,3) 178.8699 -DE/DX = 0.0002 ! ! D26 D(15,5,8,9) -0.2628 -DE/DX = 0.0001 ! ! D27 D(5,6,7,4) 0.6609 -DE/DX = -0.0001 ! ! D28 D(14,6,7,4) -179.4727 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01503990 RMS(Int)= 0.00798860 Iteration 2 RMS(Cart)= 0.00018095 RMS(Int)= 0.00798780 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00798780 Iteration 1 RMS(Cart)= 0.00818315 RMS(Int)= 0.00435038 Iteration 2 RMS(Cart)= 0.00445505 RMS(Int)= 0.00485995 Iteration 3 RMS(Cart)= 0.00242584 RMS(Int)= 0.00548851 Iteration 4 RMS(Cart)= 0.00132101 RMS(Int)= 0.00590234 Iteration 5 RMS(Cart)= 0.00071940 RMS(Int)= 0.00614429 Iteration 6 RMS(Cart)= 0.00039178 RMS(Int)= 0.00628034 Iteration 7 RMS(Cart)= 0.00021336 RMS(Int)= 0.00635561 Iteration 8 RMS(Cart)= 0.00011620 RMS(Int)= 0.00639694 Iteration 9 RMS(Cart)= 0.00006328 RMS(Int)= 0.00641955 Iteration 10 RMS(Cart)= 0.00003446 RMS(Int)= 0.00643189 Iteration 11 RMS(Cart)= 0.00001877 RMS(Int)= 0.00643862 Iteration 12 RMS(Cart)= 0.00001022 RMS(Int)= 0.00644229 Iteration 13 RMS(Cart)= 0.00000557 RMS(Int)= 0.00644429 Iteration 14 RMS(Cart)= 0.00000303 RMS(Int)= 0.00644537 Iteration 15 RMS(Cart)= 0.00000165 RMS(Int)= 0.00644597 Iteration 16 RMS(Cart)= 0.00000090 RMS(Int)= 0.00644629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.359644 -0.651931 0.630359 2 6 0 0.245575 0.511416 1.024758 3 6 0 1.443204 0.316191 1.918897 4 6 0 2.696443 0.791779 1.510275 5 6 0 2.511228 -0.453337 3.928217 6 6 0 3.709201 0.050679 3.420450 7 7 0 3.813213 0.660129 2.231789 8 6 0 1.357487 -0.327990 3.156204 9 1 0 0.404105 -0.711239 3.511006 10 1 0 -1.131204 -0.586245 -0.020031 11 1 0 0.075819 -1.550787 0.772688 12 8 0 -0.161020 1.616392 0.699276 13 1 0 2.793548 1.305116 0.555407 14 1 0 4.630501 -0.036387 3.994012 15 1 0 2.485719 -0.933786 4.901783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.369386 0.000000 3 C 2.418233 1.507287 0.000000 4 C 3.492595 2.514177 1.401344 0.000000 5 C 4.376894 3.807099 2.402127 2.725998 0.000000 6 C 4.983349 4.236546 2.731282 2.285537 1.395349 7 N 4.658199 3.769228 2.415189 1.336073 2.410983 8 C 3.071379 2.546373 1.397585 2.399119 1.393856 9 H 2.980764 2.775147 2.161052 3.393641 2.163456 10 H 1.011250 2.047429 3.346850 4.346454 5.373419 11 H 1.008874 2.084475 2.582468 3.591562 4.134365 12 O 2.278046 1.221568 2.398235 3.082661 4.674478 13 H 3.711909 2.709689 2.158821 1.088447 3.814146 14 H 6.049347 5.323921 3.819591 3.255057 2.160902 15 H 5.140096 4.705122 3.398071 3.811077 1.085962 6 7 8 9 10 6 C 0.000000 7 N 1.339837 0.000000 8 C 2.396618 2.803840 0.000000 9 H 3.392989 3.890895 1.087060 0.000000 10 H 5.972613 5.574172 4.043358 3.852404 0.000000 11 H 4.772504 4.580965 2.969689 2.882880 1.736562 12 O 4.983458 4.365497 3.481807 3.693651 2.512025 13 H 3.258912 2.065426 3.390200 4.302405 4.394548 14 H 1.088737 2.063620 3.391103 4.307104 7.043588 15 H 2.158802 3.381076 2.164935 2.513345 6.117775 11 12 13 14 15 11 H 0.000000 12 O 3.176870 0.000000 13 H 3.948346 2.974401 0.000000 14 H 5.780611 6.045299 4.122868 0.000000 15 H 4.820553 5.582983 4.898819 2.495889 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8676312 1.1605976 0.9945293 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.3937852442 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.68D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.025391 -0.006501 -0.019114 Rot= 0.999998 0.001100 0.001689 0.000159 Ang= 0.23 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.981408757 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001241263 0.000117917 0.001430872 2 6 -0.001026439 0.000389046 0.002013458 3 6 0.000730138 -0.002094330 -0.002029770 4 6 -0.000314835 0.002315370 0.001405863 5 6 0.000055076 0.000005013 -0.000056253 6 6 -0.000078890 0.000092233 0.000043794 7 7 0.000016102 0.000092633 -0.000072398 8 6 0.000050501 -0.000781858 -0.000321935 9 1 0.000004695 -0.000005673 -0.000042532 10 1 0.000013159 -0.000053488 0.000036436 11 1 0.000185916 0.000052233 -0.000376490 12 8 0.001677178 -0.000024422 -0.002038465 13 1 -0.000054850 -0.000105723 0.000010756 14 1 0.000003388 -0.000052181 -0.000020636 15 1 -0.000019877 0.000053232 0.000017298 ------------------------------------------------------------------- Cartesian Forces: Max 0.002315370 RMS 0.000859798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002573399 RMS 0.000538559 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 25 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00235 0.01002 0.01742 0.01863 0.02146 Eigenvalues --- 0.02420 0.02654 0.02758 0.03536 0.03639 Eigenvalues --- 0.03777 0.10954 0.12017 0.13588 0.15282 Eigenvalues --- 0.15957 0.15993 0.17070 0.21479 0.22268 Eigenvalues --- 0.23453 0.24208 0.25423 0.31875 0.34955 Eigenvalues --- 0.35138 0.35284 0.35351 0.38133 0.42080 Eigenvalues --- 0.44444 0.45349 0.46169 0.47102 0.49360 Eigenvalues --- 0.55530 0.58530 0.931991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.18587249D-04 EMin= 2.34645414D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02088114 RMS(Int)= 0.00052030 Iteration 2 RMS(Cart)= 0.00055260 RMS(Int)= 0.00011724 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00011724 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58776 0.00004 0.00000 0.00142 0.00142 2.58918 R2 1.91099 -0.00004 0.00000 -0.00004 -0.00004 1.91094 R3 1.90649 -0.00002 0.00000 0.00000 0.00000 1.90649 R4 2.84836 -0.00026 0.00000 -0.00240 -0.00240 2.84596 R5 2.30843 -0.00004 0.00000 0.00026 0.00026 2.30869 R6 2.64816 0.00002 0.00000 0.00016 0.00018 2.64833 R7 2.64105 -0.00002 0.00000 0.00032 0.00034 2.64139 R8 2.52481 -0.00007 0.00000 -0.00036 -0.00036 2.52445 R9 2.05687 -0.00007 0.00000 -0.00029 -0.00029 2.05658 R10 2.63683 -0.00002 0.00000 -0.00004 -0.00006 2.63676 R11 2.63401 -0.00001 0.00000 0.00004 0.00004 2.63405 R12 2.05217 -0.00001 0.00000 0.00000 0.00000 2.05217 R13 2.53193 0.00001 0.00000 0.00021 0.00019 2.53212 R14 2.05741 0.00000 0.00000 -0.00001 -0.00001 2.05740 R15 2.05425 -0.00001 0.00000 -0.00004 -0.00004 2.05421 A1 2.05699 0.00005 0.00000 -0.00441 -0.00473 2.05226 A2 2.12410 -0.00007 0.00000 -0.00315 -0.00346 2.12064 A3 2.06910 -0.00005 0.00000 -0.00359 -0.00392 2.06518 A4 1.99543 0.00042 0.00000 0.00190 0.00152 1.99695 A5 2.14672 -0.00005 0.00000 -0.00036 -0.00074 2.14598 A6 2.14086 -0.00036 0.00000 -0.00064 -0.00102 2.13984 A7 2.08708 0.00028 0.00000 -0.00403 -0.00424 2.08284 A8 2.13666 -0.00025 0.00000 0.00402 0.00380 2.14046 A9 2.05944 -0.00003 0.00000 0.00001 -0.00012 2.05932 A10 2.16110 0.00010 0.00000 0.00003 0.00006 2.16116 A11 2.08938 -0.00011 0.00000 -0.00179 -0.00180 2.08758 A12 2.03270 0.00002 0.00000 0.00175 0.00173 2.03443 A13 2.06759 0.00003 0.00000 -0.00021 -0.00021 2.06738 A14 2.10158 0.00000 0.00000 -0.00007 -0.00007 2.10151 A15 2.11401 -0.00003 0.00000 0.00027 0.00027 2.11428 A16 2.15771 0.00003 0.00000 0.00025 0.00023 2.15794 A17 2.10124 -0.00003 0.00000 -0.00021 -0.00020 2.10105 A18 2.02423 0.00000 0.00000 -0.00004 -0.00003 2.02420 A19 2.04770 -0.00009 0.00000 -0.00007 -0.00008 2.04762 A20 2.07263 -0.00004 0.00000 -0.00008 -0.00005 2.07258 A21 2.10046 -0.00001 0.00000 -0.00024 -0.00026 2.10020 A22 2.11001 0.00005 0.00000 0.00028 0.00026 2.11028 D1 -3.07225 0.00018 0.00000 0.03808 0.03804 -3.03421 D2 0.08924 -0.00021 0.00000 -0.01221 -0.01226 0.07698 D3 -0.20791 -0.00015 0.00000 -0.00831 -0.00826 -0.21617 D4 2.95358 -0.00054 0.00000 -0.05860 -0.05856 2.89502 D5 2.09439 0.00218 0.00000 0.00000 0.00000 2.09440 D6 -1.04719 0.00141 0.00000 0.03707 0.03707 -1.01012 D7 -1.06702 0.00257 0.00000 0.05011 0.05011 -1.01692 D8 2.07458 0.00180 0.00000 0.08718 0.08717 2.16175 D9 -3.13655 -0.00044 0.00000 0.02124 0.02116 -3.11539 D10 0.00887 -0.00048 0.00000 0.02327 0.02321 0.03208 D11 0.00503 0.00030 0.00000 -0.01419 -0.01418 -0.00915 D12 -3.13273 0.00026 0.00000 -0.01217 -0.01214 3.13832 D13 -3.12902 0.00048 0.00000 -0.02182 -0.02190 3.13227 D14 -0.00073 0.00049 0.00000 -0.02549 -0.02555 -0.02629 D15 0.01258 -0.00028 0.00000 0.01469 0.01469 0.02727 D16 3.14087 -0.00028 0.00000 0.01102 0.01104 -3.13128 D17 -0.01531 -0.00013 0.00000 0.00487 0.00486 -0.01045 D18 3.12257 -0.00009 0.00000 0.00290 0.00286 3.12543 D19 0.00898 0.00006 0.00000 -0.00259 -0.00258 0.00640 D20 -3.13429 0.00001 0.00000 0.00120 0.00121 -3.13308 D21 -3.13585 0.00012 0.00000 -0.00410 -0.00411 -3.13996 D22 0.00406 0.00007 0.00000 -0.00031 -0.00031 0.00375 D23 -0.01908 0.00012 0.00000 -0.00698 -0.00699 -0.02607 D24 3.13590 0.00011 0.00000 -0.00328 -0.00331 3.13259 D25 3.12578 0.00005 0.00000 -0.00545 -0.00545 3.12032 D26 -0.00244 0.00005 0.00000 -0.00176 -0.00177 -0.00421 D27 0.00813 -0.00006 0.00000 0.00377 0.00378 0.01191 D28 -3.13185 -0.00001 0.00000 0.00013 0.00013 -3.13171 Item Value Threshold Converged? Maximum Force 0.001586 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.102278 0.001800 NO RMS Displacement 0.020963 0.001200 NO Predicted change in Energy=-1.624715D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.365618 -0.652546 0.650059 2 6 0 0.240738 0.515792 1.030311 3 6 0 1.433120 0.333550 1.932034 4 6 0 2.686357 0.803492 1.516608 5 6 0 2.512688 -0.460965 3.925564 6 6 0 3.708085 0.047048 3.415807 7 7 0 3.806849 0.664092 2.230505 8 6 0 1.355075 -0.328665 3.160499 9 1 0 0.403848 -0.717221 3.515247 10 1 0 -1.111250 -0.593247 -0.030452 11 1 0 0.073060 -1.548138 0.802697 12 8 0 -0.131611 1.613779 0.645153 13 1 0 2.777869 1.320116 0.563134 14 1 0 4.632463 -0.046193 3.983402 15 1 0 2.492504 -0.950893 4.894520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.370135 0.000000 3 C 2.418947 1.506019 0.000000 4 C 3.490775 2.510042 1.401438 0.000000 5 C 4.364663 3.807664 2.402266 2.726184 0.000000 6 C 4.973313 4.234714 2.731141 2.285408 1.395315 7 N 4.651970 3.765582 2.415147 1.335883 2.411189 8 C 3.060717 2.548049 1.397765 2.399265 1.393878 9 H 2.967417 2.778818 2.161038 3.393667 2.163616 10 H 1.011227 2.045252 3.344267 4.331986 5.366609 11 H 1.008872 2.083202 2.581843 3.587361 4.109261 12 O 2.278379 1.221706 2.396546 3.058912 4.696592 13 H 3.712205 2.702264 2.157673 1.088296 3.814251 14 H 6.038183 5.322013 3.819438 3.254898 2.160746 15 H 5.125751 4.706775 3.398295 3.811264 1.085962 6 7 8 9 10 6 C 0.000000 7 N 1.339939 0.000000 8 C 2.396455 2.803864 0.000000 9 H 3.392931 3.890887 1.087039 0.000000 10 H 5.959251 5.557025 4.041650 3.857833 0.000000 11 H 4.752511 4.568783 2.947865 2.856181 1.734517 12 O 4.987427 4.350484 3.508602 3.736003 2.507408 13 H 3.259409 2.066227 3.389562 4.301360 4.374763 14 H 1.088730 2.063684 3.390904 4.307044 7.028551 15 H 2.158731 3.381221 2.165119 2.513858 6.113126 11 12 13 14 15 11 H 0.000000 12 O 3.172449 0.000000 13 H 3.949717 2.925413 0.000000 14 H 5.758548 6.049447 4.123658 0.000000 15 H 4.790973 5.614325 4.898962 2.495604 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8650937 1.1664384 0.9922978 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.5241386575 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 off. 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-13362/138611/Gau-16077.chk" B after Tr= 0.004921 -0.007689 -0.007361 Rot= 0.999994 0.002775 0.000866 0.001671 Ang= 0.38 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.981566740 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.002220409 0.000139686 0.002800176 2 6 0.002820664 0.001145659 -0.003142442 3 6 0.000047117 -0.004580428 -0.001198281 4 6 -0.000650515 0.003241292 0.001568129 5 6 -0.000047253 -0.000044931 -0.000016018 6 6 0.000002564 0.000025093 -0.000030542 7 7 0.000032741 -0.000022952 -0.000009510 8 6 0.000099596 0.000029542 0.000030908 9 1 -0.000015656 0.000020471 0.000019384 10 1 -0.000045329 0.000018973 -0.000020068 11 1 0.000034442 -0.000054273 0.000020343 12 8 -0.000073261 0.000081364 -0.000023822 13 1 0.000017157 -0.000018117 0.000004987 14 1 0.000002340 0.000014220 0.000001587 15 1 -0.000004198 0.000004402 -0.000004829 ------------------------------------------------------------------- Cartesian Forces: Max 0.004580428 RMS 0.001227303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003812348 RMS 0.000701441 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 25 out of 73 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= -1.58D-04 DEPred=-1.62D-04 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 8.8882D-01 4.2051D-01 Trust test= 9.72D-01 RLast= 1.40D-01 DXMaxT set to 5.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.01023 0.01741 0.01866 0.02149 Eigenvalues --- 0.02419 0.02654 0.02759 0.03533 0.03696 Eigenvalues --- 0.03778 0.10954 0.12017 0.13585 0.15263 Eigenvalues --- 0.15958 0.15991 0.17053 0.21465 0.22247 Eigenvalues --- 0.23448 0.24200 0.25404 0.31882 0.34955 Eigenvalues --- 0.35138 0.35284 0.35351 0.38134 0.42080 Eigenvalues --- 0.44444 0.45354 0.46170 0.47102 0.49358 Eigenvalues --- 0.55532 0.58526 0.932071000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.88745195D-07 EMin= 2.35937259D-03 Quartic linear search produced a step of -0.01063. Iteration 1 RMS(Cart)= 0.00051145 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000113 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58918 0.00012 -0.00002 0.00034 0.00032 2.58950 R2 1.91094 0.00005 0.00000 0.00010 0.00010 1.91104 R3 1.90649 0.00007 0.00000 0.00015 0.00015 1.90665 R4 2.84596 -0.00003 0.00003 -0.00026 -0.00023 2.84573 R5 2.30869 0.00010 0.00000 0.00013 0.00012 2.30881 R6 2.64833 0.00006 0.00000 0.00015 0.00015 2.64848 R7 2.64139 0.00000 0.00000 0.00004 0.00004 2.64143 R8 2.52445 0.00001 0.00000 0.00002 0.00002 2.52447 R9 2.05658 -0.00001 0.00000 -0.00003 -0.00003 2.05656 R10 2.63676 0.00003 0.00000 0.00005 0.00005 2.63682 R11 2.63405 -0.00005 0.00000 -0.00013 -0.00013 2.63392 R12 2.05217 0.00000 0.00000 -0.00002 -0.00002 2.05215 R13 2.53212 -0.00001 0.00000 -0.00003 -0.00003 2.53209 R14 2.05740 0.00000 0.00000 0.00001 0.00001 2.05741 R15 2.05421 0.00001 0.00000 0.00004 0.00004 2.05425 A1 2.05226 -0.00001 0.00005 -0.00055 -0.00050 2.05176 A2 2.12064 0.00000 0.00004 -0.00021 -0.00017 2.12047 A3 2.06518 0.00002 0.00004 -0.00003 0.00001 2.06519 A4 1.99695 0.00011 -0.00002 0.00035 0.00034 1.99729 A5 2.14598 -0.00002 0.00001 -0.00038 -0.00037 2.14561 A6 2.13984 -0.00003 0.00001 0.00004 0.00006 2.13990 A7 2.08284 0.00001 0.00005 0.00008 0.00013 2.08296 A8 2.14046 0.00003 -0.00004 0.00008 0.00004 2.14050 A9 2.05932 -0.00001 0.00000 -0.00017 -0.00017 2.05915 A10 2.16116 0.00000 0.00000 0.00008 0.00008 2.16124 A11 2.08758 0.00002 0.00002 0.00006 0.00008 2.08766 A12 2.03443 -0.00002 -0.00002 -0.00014 -0.00016 2.03428 A13 2.06738 0.00000 0.00000 -0.00003 -0.00003 2.06735 A14 2.10151 0.00001 0.00000 0.00006 0.00006 2.10157 A15 2.11428 -0.00001 0.00000 -0.00002 -0.00003 2.11425 A16 2.15794 0.00002 0.00000 0.00003 0.00003 2.15796 A17 2.10105 -0.00001 0.00000 0.00000 0.00000 2.10104 A18 2.02420 -0.00001 0.00000 -0.00002 -0.00002 2.02418 A19 2.04762 -0.00002 0.00000 -0.00004 -0.00004 2.04758 A20 2.07258 0.00001 0.00000 0.00015 0.00015 2.07273 A21 2.10020 0.00000 0.00000 -0.00012 -0.00012 2.10008 A22 2.11028 -0.00001 0.00000 -0.00003 -0.00003 2.11025 D1 -3.03421 -0.00107 -0.00040 0.00056 0.00016 -3.03406 D2 0.07698 0.00105 0.00013 0.00095 0.00108 0.07806 D3 -0.21617 -0.00106 0.00009 -0.00221 -0.00212 -0.21829 D4 2.89502 0.00106 0.00062 -0.00182 -0.00120 2.89382 D5 2.09440 0.00381 0.00000 0.00000 0.00000 2.09440 D6 -1.01012 0.00246 -0.00039 0.00043 0.00004 -1.01008 D7 -1.01692 0.00170 -0.00053 -0.00038 -0.00091 -1.01783 D8 2.16175 0.00035 -0.00093 0.00005 -0.00088 2.16088 D9 -3.11539 -0.00064 -0.00023 0.00054 0.00031 -3.11508 D10 0.03208 -0.00073 -0.00025 0.00020 -0.00005 0.03203 D11 -0.00915 0.00065 0.00015 0.00013 0.00028 -0.00887 D12 3.13832 0.00055 0.00013 -0.00021 -0.00008 3.13824 D13 3.13227 0.00071 0.00023 -0.00076 -0.00053 3.13174 D14 -0.02629 0.00079 0.00027 -0.00086 -0.00059 -0.02687 D15 0.02727 -0.00062 -0.00016 -0.00034 -0.00050 0.02678 D16 -3.13128 -0.00055 -0.00012 -0.00044 -0.00056 -3.13183 D17 -0.01045 -0.00026 -0.00005 -0.00005 -0.00010 -0.01055 D18 3.12543 -0.00017 -0.00003 0.00028 0.00025 3.12568 D19 0.00640 0.00014 0.00003 -0.00040 -0.00037 0.00603 D20 -3.13308 -0.00004 -0.00001 -0.00046 -0.00047 -3.13356 D21 -3.13996 0.00022 0.00004 0.00000 0.00004 -3.13991 D22 0.00375 0.00004 0.00000 -0.00006 -0.00006 0.00369 D23 -0.02607 0.00026 0.00007 0.00046 0.00054 -0.02553 D24 3.13259 0.00018 0.00004 0.00056 0.00060 3.13318 D25 3.12032 0.00017 0.00006 0.00006 0.00012 3.12044 D26 -0.00421 0.00010 0.00002 0.00016 0.00018 -0.00403 D27 0.01191 -0.00015 -0.00004 0.00018 0.00014 0.01205 D28 -3.13171 0.00003 0.00000 0.00024 0.00024 -3.13147 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.002692 0.001800 NO RMS Displacement 0.000512 0.001200 YES Predicted change in Energy=-1.538196D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.365910 -0.652825 0.650137 2 6 0 0.240776 0.515541 1.030388 3 6 0 1.433072 0.333598 1.932081 4 6 0 2.686430 0.803464 1.516662 5 6 0 2.512745 -0.461020 3.925589 6 6 0 3.708167 0.046979 3.415801 7 7 0 3.806967 0.663961 2.230486 8 6 0 1.355128 -0.328349 3.160720 9 1 0 0.403768 -0.716392 3.515743 10 1 0 -1.111406 -0.592903 -0.030549 11 1 0 0.073537 -1.548387 0.801273 12 8 0 -0.132256 1.613516 0.645648 13 1 0 2.778141 1.319835 0.563085 14 1 0 4.632527 -0.046148 3.983451 15 1 0 2.492489 -0.950870 4.894573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.370306 0.000000 3 C 2.419245 1.505896 0.000000 4 C 3.491191 2.510096 1.401518 0.000000 5 C 4.364863 3.807585 2.402329 2.726173 0.000000 6 C 4.973603 4.234684 2.731233 2.285376 1.395343 7 N 4.652347 3.765632 2.415277 1.335893 2.411217 8 C 3.061092 2.547989 1.397785 2.399227 1.393809 9 H 2.967851 2.778707 2.161002 3.393645 2.163556 10 H 1.011281 2.045149 3.344352 4.332119 5.366833 11 H 1.008953 2.083330 2.582427 3.587505 4.110165 12 O 2.278358 1.221772 2.396529 3.059385 4.696568 13 H 3.712684 2.702496 2.157782 1.088282 3.814225 14 H 6.038494 5.321987 3.819533 3.254871 2.160773 15 H 5.125867 4.706645 3.398321 3.811245 1.085953 6 7 8 9 10 6 C 0.000000 7 N 1.339925 0.000000 8 C 2.396399 2.803842 0.000000 9 H 3.392901 3.890890 1.087062 0.000000 10 H 5.959452 5.557192 4.042027 3.858392 0.000000 11 H 4.753050 4.568986 2.949231 2.858254 1.734637 12 O 4.987648 4.350959 3.508381 3.735403 2.506843 13 H 3.259309 2.066127 3.389570 4.301401 4.374877 14 H 1.088733 2.063659 3.390850 4.307015 7.028791 15 H 2.158783 3.381256 2.165033 2.513744 6.113349 11 12 13 14 15 11 H 0.000000 12 O 3.172412 0.000000 13 H 3.949470 2.926342 0.000000 14 H 5.759112 6.049675 4.123537 0.000000 15 H 4.792021 5.614155 4.898927 2.495681 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8651422 1.1662784 0.9922549 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.5136186959 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 off. 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-13362/138611/Gau-16077.chk" B after Tr= -0.000350 -0.000242 0.000368 Rot= 1.000000 -0.000003 -0.000032 -0.000021 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.981566893 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.002116424 0.000179807 0.002829613 2 6 0.002603583 0.001194209 -0.003180093 3 6 0.000180795 -0.004581130 -0.001190800 4 6 -0.000679891 0.003188515 0.001542881 5 6 -0.000000788 0.000009574 0.000001664 6 6 0.000007096 0.000002632 -0.000009167 7 7 -0.000000641 -0.000004508 0.000004910 8 6 0.000006190 0.000005164 -0.000003559 9 1 0.000002026 0.000004263 0.000005227 10 1 -0.000008333 -0.000002815 0.000003431 11 1 -0.000000360 -0.000004215 0.000008117 12 8 0.000001686 0.000011188 -0.000005452 13 1 0.000001510 -0.000007873 -0.000003334 14 1 0.000002668 0.000001285 -0.000003292 15 1 0.000000882 0.000003903 -0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.004581130 RMS 0.001213660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003797627 RMS 0.000697982 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 25 out of 73 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= -1.53D-07 DEPred=-1.54D-07 R= 9.97D-01 Trust test= 9.97D-01 RLast= 3.50D-03 DXMaxT set to 5.28D-01 ITU= 0 1 0 Eigenvalues --- 0.00243 0.01022 0.01731 0.01871 0.02147 Eigenvalues --- 0.02425 0.02651 0.02785 0.03535 0.03768 Eigenvalues --- 0.03802 0.10960 0.12078 0.13581 0.15257 Eigenvalues --- 0.15940 0.15992 0.17045 0.21588 0.22070 Eigenvalues --- 0.22922 0.23942 0.25214 0.31934 0.34955 Eigenvalues --- 0.35129 0.35283 0.35356 0.38138 0.41928 Eigenvalues --- 0.44423 0.45472 0.46039 0.47136 0.49219 Eigenvalues --- 0.55234 0.58430 0.924441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.00291864D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99571 0.00429 Iteration 1 RMS(Cart)= 0.00010812 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58950 0.00000 0.00000 -0.00002 -0.00002 2.58949 R2 1.91104 0.00000 0.00000 0.00000 0.00000 1.91105 R3 1.90665 0.00000 0.00000 0.00000 0.00000 1.90665 R4 2.84573 -0.00001 0.00000 -0.00002 -0.00002 2.84571 R5 2.30881 0.00001 0.00000 0.00002 0.00002 2.30883 R6 2.64848 0.00000 0.00000 0.00002 0.00002 2.64850 R7 2.64143 -0.00001 0.00000 -0.00001 -0.00001 2.64142 R8 2.52447 0.00000 0.00000 0.00000 0.00000 2.52447 R9 2.05656 0.00000 0.00000 -0.00001 -0.00001 2.05655 R10 2.63682 0.00001 0.00000 0.00000 0.00000 2.63681 R11 2.63392 0.00000 0.00000 0.00000 0.00000 2.63392 R12 2.05215 0.00000 0.00000 0.00000 0.00000 2.05215 R13 2.53209 0.00000 0.00000 -0.00001 -0.00001 2.53208 R14 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R15 2.05425 0.00000 0.00000 0.00000 0.00000 2.05425 A1 2.05176 0.00000 0.00000 0.00009 0.00010 2.05186 A2 2.12047 0.00000 0.00000 0.00006 0.00006 2.12053 A3 2.06519 0.00000 0.00000 0.00009 0.00009 2.06527 A4 1.99729 0.00003 0.00000 0.00004 0.00004 1.99733 A5 2.14561 0.00006 0.00000 0.00001 0.00001 2.14562 A6 2.13990 -0.00003 0.00000 -0.00005 -0.00005 2.13985 A7 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08296 A8 2.14050 0.00001 0.00000 0.00004 0.00004 2.14054 A9 2.05915 0.00003 0.00000 -0.00003 -0.00003 2.05912 A10 2.16124 -0.00002 0.00000 0.00001 0.00001 2.16125 A11 2.08766 0.00001 0.00000 0.00000 0.00000 2.08766 A12 2.03428 0.00001 0.00000 -0.00001 -0.00001 2.03427 A13 2.06735 0.00000 0.00000 0.00001 0.00001 2.06736 A14 2.10157 0.00000 0.00000 0.00001 0.00001 2.10158 A15 2.11425 0.00000 0.00000 -0.00002 -0.00002 2.11424 A16 2.15796 0.00000 0.00000 -0.00002 -0.00002 2.15794 A17 2.10104 0.00000 0.00000 0.00001 0.00001 2.10106 A18 2.02418 0.00000 0.00000 0.00001 0.00001 2.02418 A19 2.04758 0.00000 0.00000 0.00001 0.00001 2.04759 A20 2.07273 -0.00001 0.00000 0.00002 0.00002 2.07274 A21 2.10008 0.00001 0.00000 0.00002 0.00002 2.10010 A22 2.11025 0.00000 0.00000 -0.00003 -0.00003 2.11022 D1 -3.03406 -0.00104 0.00000 -0.00036 -0.00036 -3.03441 D2 0.07806 0.00104 0.00000 -0.00042 -0.00043 0.07763 D3 -0.21829 -0.00104 0.00001 0.00049 0.00050 -0.21780 D4 2.89382 0.00104 0.00001 0.00042 0.00043 2.89425 D5 2.09440 0.00380 0.00000 0.00000 0.00000 2.09440 D6 -1.01008 0.00245 0.00000 -0.00006 -0.00006 -1.01015 D7 -1.01783 0.00172 0.00000 0.00007 0.00007 -1.01776 D8 2.16088 0.00037 0.00000 0.00001 0.00001 2.16088 D9 -3.11508 -0.00065 0.00000 -0.00009 -0.00009 -3.11517 D10 0.03203 -0.00073 0.00000 -0.00010 -0.00010 0.03193 D11 -0.00887 0.00063 0.00000 -0.00002 -0.00003 -0.00890 D12 3.13824 0.00056 0.00000 -0.00004 -0.00004 3.13820 D13 3.13174 0.00073 0.00000 0.00007 0.00007 3.13181 D14 -0.02687 0.00080 0.00000 0.00007 0.00007 -0.02680 D15 0.02678 -0.00060 0.00000 0.00000 0.00001 0.02679 D16 -3.13183 -0.00053 0.00000 0.00001 0.00001 -3.13183 D17 -0.01055 -0.00025 0.00000 0.00004 0.00004 -0.01051 D18 3.12568 -0.00018 0.00000 0.00005 0.00005 3.12573 D19 0.00603 0.00015 0.00000 0.00001 0.00001 0.00604 D20 -3.13356 -0.00003 0.00000 0.00000 0.00000 -3.13355 D21 -3.13991 0.00022 0.00000 -0.00005 -0.00005 -3.13996 D22 0.00369 0.00004 0.00000 -0.00006 -0.00006 0.00363 D23 -0.02553 0.00024 0.00000 0.00000 0.00000 -0.02553 D24 3.13318 0.00017 0.00000 0.00000 0.00000 3.13318 D25 3.12044 0.00017 0.00000 0.00006 0.00006 3.12050 D26 -0.00403 0.00010 0.00000 0.00006 0.00006 -0.00397 D27 0.01205 -0.00015 0.00000 -0.00003 -0.00003 0.01202 D28 -3.13147 0.00002 0.00000 -0.00002 -0.00002 -3.13149 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000404 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-7.910632D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3703 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0113 -DE/DX = 0.0 ! ! R3 R(1,11) 1.009 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5059 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2218 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4015 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3978 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3359 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0883 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3953 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3938 -DE/DX = 0.0 ! ! R12 R(5,15) 1.086 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3399 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0887 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0871 -DE/DX = 0.0 ! ! A1 A(2,1,10) 117.5573 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.4939 -DE/DX = 0.0 ! ! A3 A(10,1,11) 118.3266 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4361 -DE/DX = 0.0 ! ! A5 A(1,2,12) 122.9343 -DE/DX = 0.0001 ! ! A6 A(3,2,12) 122.607 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3449 -DE/DX = 0.0 ! ! A8 A(2,3,8) 122.6417 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.9806 -DE/DX = 0.0 ! ! A10 A(3,4,7) 123.8298 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.614 -DE/DX = 0.0 ! ! A12 A(7,4,13) 116.5555 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.4506 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.4111 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.1378 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.6421 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.381 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.9768 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.3175 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.7586 -DE/DX = 0.0 ! ! A21 A(3,8,9) 120.3258 -DE/DX = 0.0 ! ! A22 A(5,8,9) 120.9083 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -173.8386 -DE/DX = -0.001 ! ! D2 D(10,1,2,12) 4.4726 -DE/DX = 0.001 ! ! D3 D(11,1,2,3) -12.5074 -DE/DX = -0.001 ! ! D4 D(11,1,2,12) 165.8038 -DE/DX = 0.001 ! ! D5 D(1,2,3,4) 120.0001 -DE/DX = 0.0038 ! ! D6 D(1,2,3,8) -57.8736 -DE/DX = 0.0024 ! ! D7 D(12,2,3,4) -58.3173 -DE/DX = 0.0017 ! ! D8 D(12,2,3,8) 123.809 -DE/DX = 0.0004 ! ! D9 D(2,3,4,7) -178.4808 -DE/DX = -0.0007 ! ! D10 D(2,3,4,13) 1.8353 -DE/DX = -0.0007 ! ! D11 D(8,3,4,7) -0.5083 -DE/DX = 0.0006 ! ! D12 D(8,3,4,13) 179.8078 -DE/DX = 0.0006 ! ! D13 D(2,3,8,5) 179.4355 -DE/DX = 0.0007 ! ! D14 D(2,3,8,9) -1.5397 -DE/DX = 0.0008 ! ! D15 D(4,3,8,5) 1.5343 -DE/DX = -0.0006 ! ! D16 D(4,3,8,9) -179.4408 -DE/DX = -0.0005 ! ! D17 D(3,4,7,6) -0.6044 -DE/DX = -0.0003 ! ! D18 D(13,4,7,6) 179.0884 -DE/DX = -0.0002 ! ! D19 D(8,5,6,7) 0.3453 -DE/DX = 0.0002 ! ! D20 D(8,5,6,14) -179.5396 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) -179.9037 -DE/DX = 0.0002 ! ! D22 D(15,5,6,14) 0.2114 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) -1.4628 -DE/DX = 0.0002 ! ! D24 D(6,5,8,9) 179.5182 -DE/DX = 0.0002 ! ! D25 D(15,5,8,3) 178.7882 -DE/DX = 0.0002 ! ! D26 D(15,5,8,9) -0.2308 -DE/DX = 0.0001 ! ! D27 D(5,6,7,4) 0.6904 -DE/DX = -0.0002 ! ! D28 D(14,6,7,4) -179.42 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01503996 RMS(Int)= 0.00798857 Iteration 2 RMS(Cart)= 0.00018224 RMS(Int)= 0.00798778 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00798778 Iteration 1 RMS(Cart)= 0.00818172 RMS(Int)= 0.00435043 Iteration 2 RMS(Cart)= 0.00445390 RMS(Int)= 0.00486002 Iteration 3 RMS(Cart)= 0.00242514 RMS(Int)= 0.00548860 Iteration 4 RMS(Cart)= 0.00132064 RMS(Int)= 0.00590246 Iteration 5 RMS(Cart)= 0.00071921 RMS(Int)= 0.00614443 Iteration 6 RMS(Cart)= 0.00039168 RMS(Int)= 0.00628049 Iteration 7 RMS(Cart)= 0.00021332 RMS(Int)= 0.00635578 Iteration 8 RMS(Cart)= 0.00011618 RMS(Int)= 0.00639712 Iteration 9 RMS(Cart)= 0.00006327 RMS(Int)= 0.00641973 Iteration 10 RMS(Cart)= 0.00003446 RMS(Int)= 0.00643208 Iteration 11 RMS(Cart)= 0.00001877 RMS(Int)= 0.00643881 Iteration 12 RMS(Cart)= 0.00001022 RMS(Int)= 0.00644248 Iteration 13 RMS(Cart)= 0.00000557 RMS(Int)= 0.00644448 Iteration 14 RMS(Cart)= 0.00000303 RMS(Int)= 0.00644556 Iteration 15 RMS(Cart)= 0.00000165 RMS(Int)= 0.00644616 Iteration 16 RMS(Cart)= 0.00000090 RMS(Int)= 0.00644648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.389378 -0.650778 0.673020 2 6 0 0.262662 0.508328 1.003826 3 6 0 1.449752 0.318390 1.910712 4 6 0 2.699746 0.817122 1.519497 5 6 0 2.512294 -0.469014 3.916037 6 6 0 3.707368 0.058414 3.425326 7 7 0 3.812646 0.687989 2.247142 8 6 0 1.363045 -0.346809 3.136924 9 1 0 0.411695 -0.746794 3.478506 10 1 0 -1.148244 -0.587276 0.007575 11 1 0 0.024564 -1.555264 0.842246 12 8 0 -0.098355 1.608383 0.613559 13 1 0 2.795427 1.347150 0.573829 14 1 0 4.625281 -0.025595 4.004760 15 1 0 2.485674 -0.964244 4.882131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.370444 0.000000 3 C 2.419414 1.505888 0.000000 4 C 3.523342 2.510109 1.401524 0.000000 5 C 4.355444 3.807494 2.402151 2.726295 0.000000 6 C 4.986127 4.234629 2.731021 2.285415 1.395414 7 N 4.682645 3.765700 2.415173 1.335922 2.411386 8 C 3.038783 2.547981 1.397713 2.399494 1.393817 9 H 2.919193 2.778774 2.161054 3.393925 2.163588 10 H 1.011301 2.045367 3.345407 4.366380 5.356268 11 H 1.008999 2.083558 2.585219 3.639159 4.100845 12 O 2.278605 1.221787 2.396523 3.045684 4.694404 13 H 3.760923 2.702484 2.157881 1.088290 3.814311 14 H 6.052945 5.321947 3.819338 3.254902 2.160834 15 H 5.106936 4.706537 3.398177 3.811350 1.085955 6 7 8 9 10 6 C 0.000000 7 N 1.339987 0.000000 8 C 2.396504 2.804116 0.000000 9 H 3.393030 3.891187 1.087076 0.000000 10 H 5.972848 5.590384 4.019605 3.808704 0.000000 11 H 4.779048 4.621199 2.918465 2.784486 1.734692 12 O 4.979153 4.337240 3.510817 3.743652 2.508068 13 H 3.259373 2.066205 3.389790 4.301620 4.428904 14 H 1.088745 2.063686 3.390944 4.307131 7.044613 15 H 2.158853 3.381405 2.165010 2.513729 6.091696 11 12 13 14 15 11 H 0.000000 12 O 3.174282 0.000000 13 H 4.021658 2.905821 0.000000 14 H 5.788607 6.040105 4.123601 0.000000 15 H 4.767288 5.613939 4.898975 2.495748 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8668153 1.1716043 0.9871786 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.5299810894 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 off. 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-13362/138611/Gau-16077.chk" B after Tr= 0.025551 -0.008464 -0.019227 Rot= 0.999998 0.001176 0.001721 0.000074 Ang= 0.24 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.982155437 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001333052 0.000291294 0.001534658 2 6 -0.000845092 0.000544250 0.001815088 3 6 0.000729425 -0.002360070 -0.002124060 4 6 -0.000394256 0.002405947 0.001493945 5 6 0.000054939 0.000012725 -0.000053348 6 6 -0.000085697 0.000095113 0.000032030 7 7 0.000017055 0.000108702 -0.000040420 8 6 0.000115431 -0.000743662 -0.000303688 9 1 0.000017726 0.000016456 -0.000013760 10 1 0.000015701 -0.000060874 0.000036447 11 1 0.000163227 0.000020378 -0.000388307 12 8 0.001616248 -0.000213929 -0.001986798 13 1 -0.000059976 -0.000114651 0.000003206 14 1 0.000004873 -0.000055526 -0.000023854 15 1 -0.000016552 0.000053846 0.000018863 ------------------------------------------------------------------- Cartesian Forces: Max 0.002405947 RMS 0.000879653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002612428 RMS 0.000554929 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 26 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00243 0.01019 0.01730 0.01870 0.02147 Eigenvalues --- 0.02425 0.02651 0.02784 0.03534 0.03769 Eigenvalues --- 0.03797 0.10960 0.12078 0.13584 0.15273 Eigenvalues --- 0.15939 0.15992 0.17059 0.21593 0.22079 Eigenvalues --- 0.22922 0.23952 0.25215 0.31925 0.34955 Eigenvalues --- 0.35128 0.35283 0.35355 0.38137 0.41928 Eigenvalues --- 0.44424 0.45468 0.46039 0.47135 0.49224 Eigenvalues --- 0.55232 0.58432 0.924461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.87145874D-04 EMin= 2.43176893D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01879543 RMS(Int)= 0.00046504 Iteration 2 RMS(Cart)= 0.00049235 RMS(Int)= 0.00012267 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00012267 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58976 0.00004 0.00000 0.00182 0.00182 2.59158 R2 1.91108 -0.00004 0.00000 0.00003 0.00003 1.91111 R3 1.90673 -0.00002 0.00000 0.00016 0.00016 1.90690 R4 2.84572 -0.00023 0.00000 -0.00230 -0.00230 2.84341 R5 2.30884 -0.00003 0.00000 0.00026 0.00026 2.30910 R6 2.64850 0.00002 0.00000 0.00020 0.00022 2.64872 R7 2.64129 0.00001 0.00000 0.00048 0.00050 2.64179 R8 2.52453 -0.00006 0.00000 -0.00033 -0.00033 2.52420 R9 2.05657 -0.00007 0.00000 -0.00026 -0.00026 2.05631 R10 2.63695 -0.00003 0.00000 -0.00002 -0.00004 2.63691 R11 2.63393 -0.00002 0.00000 -0.00013 -0.00013 2.63380 R12 2.05216 -0.00001 0.00000 -0.00001 -0.00001 2.05215 R13 2.53221 -0.00001 0.00000 0.00024 0.00022 2.53243 R14 2.05743 0.00000 0.00000 -0.00002 -0.00002 2.05741 R15 2.05428 -0.00002 0.00000 -0.00002 -0.00002 2.05426 A1 2.05189 0.00004 0.00000 -0.00609 -0.00651 2.04539 A2 2.12058 -0.00006 0.00000 -0.00414 -0.00456 2.11602 A3 2.06519 -0.00007 0.00000 -0.00492 -0.00536 2.05982 A4 1.99737 0.00049 0.00000 0.00232 0.00199 1.99936 A5 2.14579 -0.00012 0.00000 -0.00080 -0.00113 2.14466 A6 2.13988 -0.00037 0.00000 -0.00074 -0.00107 2.13881 A7 2.08298 0.00021 0.00000 -0.00403 -0.00420 2.07878 A8 2.14059 -0.00014 0.00000 0.00392 0.00374 2.14433 A9 2.05960 -0.00007 0.00000 -0.00005 -0.00015 2.05944 A10 2.16103 0.00012 0.00000 0.00010 0.00012 2.16115 A11 2.08780 -0.00013 0.00000 -0.00170 -0.00171 2.08608 A12 2.03435 0.00001 0.00000 0.00160 0.00158 2.03594 A13 2.06740 0.00004 0.00000 -0.00029 -0.00030 2.06711 A14 2.10158 -0.00001 0.00000 -0.00003 -0.00003 2.10155 A15 2.11420 -0.00003 0.00000 0.00033 0.00033 2.11453 A16 2.15804 0.00003 0.00000 0.00044 0.00042 2.15846 A17 2.10102 -0.00003 0.00000 -0.00032 -0.00031 2.10071 A18 2.02412 0.00000 0.00000 -0.00012 -0.00011 2.02401 A19 2.04752 -0.00009 0.00000 -0.00024 -0.00024 2.04728 A20 2.07255 -0.00002 0.00000 -0.00001 0.00002 2.07258 A21 2.10026 0.00000 0.00000 -0.00030 -0.00032 2.09994 A22 2.11027 0.00002 0.00000 0.00025 0.00024 2.11051 D1 -3.05835 0.00013 0.00000 0.03950 0.03942 -3.01893 D2 0.10159 -0.00015 0.00000 -0.00712 -0.00718 0.09441 D3 -0.24177 -0.00020 0.00000 -0.01388 -0.01381 -0.25558 D4 2.91818 -0.00048 0.00000 -0.06049 -0.06042 2.85776 D5 2.18166 0.00234 0.00000 0.00000 0.00000 2.18166 D6 -0.95387 0.00147 0.00000 0.03283 0.03283 -0.92104 D7 -0.97822 0.00261 0.00000 0.04643 0.04643 -0.93179 D8 2.16944 0.00175 0.00000 0.07926 0.07926 2.24869 D9 -3.13010 -0.00049 0.00000 0.01883 0.01876 -3.11134 D10 0.01519 -0.00053 0.00000 0.02043 0.02037 0.03556 D11 0.00571 0.00033 0.00000 -0.01246 -0.01245 -0.00674 D12 -3.13219 0.00030 0.00000 -0.01087 -0.01084 3.14016 D13 -3.13470 0.00053 0.00000 -0.02001 -0.02007 3.12842 D14 -0.00843 0.00053 0.00000 -0.02388 -0.02393 -0.03236 D15 0.01288 -0.00032 0.00000 0.01242 0.01242 0.02530 D16 3.13915 -0.00032 0.00000 0.00854 0.00856 -3.13547 D17 -0.01634 -0.00013 0.00000 0.00434 0.00433 -0.01201 D18 3.12166 -0.00010 0.00000 0.00278 0.00275 3.12441 D19 0.00948 0.00007 0.00000 -0.00313 -0.00312 0.00635 D20 -3.13418 0.00001 0.00000 0.00030 0.00030 -3.13388 D21 -3.13484 0.00014 0.00000 -0.00308 -0.00309 -3.13793 D22 0.00469 0.00008 0.00000 0.00035 0.00034 0.00503 D23 -0.01992 0.00013 0.00000 -0.00525 -0.00526 -0.02518 D24 3.13709 0.00014 0.00000 -0.00135 -0.00137 3.13572 D25 3.12442 0.00006 0.00000 -0.00530 -0.00530 3.11913 D26 -0.00175 0.00007 0.00000 -0.00140 -0.00141 -0.00316 D27 0.00857 -0.00007 0.00000 0.00369 0.00369 0.01226 D28 -3.13104 -0.00002 0.00000 0.00040 0.00040 -3.13064 Item Value Threshold Converged? Maximum Force 0.001554 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.090317 0.001800 NO RMS Displacement 0.018859 0.001200 NO Predicted change in Energy=-1.460967D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.396852 -0.649995 0.691067 2 6 0 0.257707 0.512125 1.010105 3 6 0 1.439926 0.333367 1.923580 4 6 0 2.689920 0.826928 1.525448 5 6 0 2.514170 -0.475924 3.914121 6 6 0 3.706578 0.055185 3.420957 7 7 0 3.806676 0.691140 2.245616 8 6 0 1.360903 -0.347211 3.142148 9 1 0 0.411406 -0.750660 3.484782 10 1 0 -1.128354 -0.592293 -0.004874 11 1 0 0.022408 -1.551325 0.864501 12 8 0 -0.070803 1.601960 0.565766 13 1 0 2.780071 1.359371 0.580749 14 1 0 4.627563 -0.033942 3.994701 15 1 0 2.492858 -0.978726 4.876423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.371407 0.000000 3 C 2.420711 1.504670 0.000000 4 C 3.522166 2.506060 1.401641 0.000000 5 C 4.346542 3.808041 2.402334 2.726549 0.000000 6 C 4.978726 4.232696 2.730794 2.285199 1.395394 7 N 4.678131 3.762142 2.415205 1.335748 2.411746 8 C 3.031366 2.549727 1.397977 2.399710 1.393748 9 H 2.910027 2.782495 2.161092 3.394024 2.163661 10 H 1.011315 2.042324 3.342431 4.351470 5.351640 11 H 1.009086 2.081921 2.585164 3.634358 4.082347 12 O 2.278883 1.221923 2.394847 3.023782 4.712873 13 H 3.760660 2.695273 2.156819 1.088154 3.814496 14 H 6.044689 5.319928 3.819095 3.254653 2.160618 15 H 5.096635 4.708179 3.398461 3.811595 1.085951 6 7 8 9 10 6 C 0.000000 7 N 1.340106 0.000000 8 C 2.396215 2.804237 0.000000 9 H 3.392878 3.891295 1.087067 0.000000 10 H 5.960882 5.573726 4.019977 3.817544 0.000000 11 H 4.763345 4.610511 2.903298 2.767356 1.731995 12 O 4.981289 4.322769 3.533666 3.779948 2.501758 13 H 3.259769 2.066937 3.389281 4.300722 4.407691 14 H 1.088732 2.063710 3.390582 4.306934 7.031283 15 H 2.158812 3.381673 2.165142 2.514184 6.090121 11 12 13 14 15 11 H 0.000000 12 O 3.168775 0.000000 13 H 4.019624 2.861217 0.000000 14 H 5.771313 6.042219 4.124271 0.000000 15 H 4.746210 5.640396 4.899184 2.495399 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8643662 1.1768259 0.9852149 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.6437696442 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.64D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.003255 -0.008384 -0.005124 Rot= 0.999995 0.002623 0.000684 0.001544 Ang= 0.36 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.982298138 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.002168169 0.000413723 0.002744134 2 6 0.002703393 0.000769911 -0.003032708 3 6 0.000154975 -0.004403244 -0.001281623 4 6 -0.000717079 0.003154559 0.001600040 5 6 -0.000034511 0.000058244 -0.000005158 6 6 0.000069678 0.000015290 -0.000063398 7 7 0.000007908 -0.000010769 0.000101617 8 6 0.000039170 0.000027085 -0.000042588 9 1 0.000007957 0.000006497 0.000022056 10 1 -0.000084283 -0.000001376 -0.000014479 11 1 0.000030251 -0.000040098 0.000033951 12 8 -0.000026950 0.000067279 -0.000044276 13 1 0.000002262 -0.000041556 0.000001947 14 1 0.000012675 -0.000002316 -0.000003815 15 1 0.000002722 -0.000013228 -0.000015700 ------------------------------------------------------------------- Cartesian Forces: Max 0.004403244 RMS 0.001189126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003812056 RMS 0.000701572 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 26 out of 73 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= -1.43D-04 DEPred=-1.46D-04 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 8.8882D-01 3.9652D-01 Trust test= 9.77D-01 RLast= 1.32D-01 DXMaxT set to 5.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.01041 0.01729 0.01866 0.02148 Eigenvalues --- 0.02428 0.02648 0.02785 0.03534 0.03768 Eigenvalues --- 0.03800 0.10962 0.12080 0.13583 0.15244 Eigenvalues --- 0.15940 0.15990 0.17034 0.21574 0.22050 Eigenvalues --- 0.22916 0.23941 0.25205 0.31933 0.34955 Eigenvalues --- 0.35128 0.35283 0.35355 0.38138 0.41927 Eigenvalues --- 0.44424 0.45471 0.46040 0.47135 0.49222 Eigenvalues --- 0.55236 0.58429 0.924511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.15634628D-07 EMin= 2.46836119D-03 Quartic linear search produced a step of -0.00810. Iteration 1 RMS(Cart)= 0.00139144 RMS(Int)= 0.00000585 Iteration 2 RMS(Cart)= 0.00000446 RMS(Int)= 0.00000354 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000354 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59158 0.00009 -0.00001 0.00001 0.00000 2.59158 R2 1.91111 0.00007 0.00000 0.00007 0.00007 1.91118 R3 1.90690 0.00005 0.00000 0.00005 0.00005 1.90695 R4 2.84341 -0.00002 0.00002 -0.00019 -0.00017 2.84324 R5 2.30910 0.00008 0.00000 0.00014 0.00014 2.30924 R6 2.64872 0.00004 0.00000 0.00017 0.00017 2.64888 R7 2.64179 -0.00005 0.00000 -0.00012 -0.00012 2.64167 R8 2.52420 0.00005 0.00000 0.00002 0.00002 2.52422 R9 2.05631 -0.00002 0.00000 -0.00007 -0.00007 2.05624 R10 2.63691 0.00002 0.00000 -0.00002 -0.00002 2.63689 R11 2.63380 0.00000 0.00000 0.00004 0.00004 2.63384 R12 2.05215 -0.00001 0.00000 -0.00002 -0.00002 2.05213 R13 2.53243 -0.00008 0.00000 -0.00009 -0.00009 2.53234 R14 2.05741 0.00001 0.00000 0.00002 0.00003 2.05743 R15 2.05426 0.00000 0.00000 0.00002 0.00002 2.05428 A1 2.04539 0.00003 0.00005 0.00123 0.00127 2.04665 A2 2.11602 -0.00003 0.00004 0.00107 0.00109 2.11712 A3 2.05982 0.00001 0.00004 0.00133 0.00136 2.06118 A4 1.99936 0.00012 -0.00002 0.00046 0.00045 1.99981 A5 2.14466 -0.00001 0.00001 -0.00028 -0.00027 2.14438 A6 2.13881 -0.00006 0.00001 -0.00020 -0.00019 2.13862 A7 2.07878 0.00007 0.00003 0.00043 0.00047 2.07925 A8 2.14433 0.00002 -0.00003 -0.00007 -0.00010 2.14423 A9 2.05944 -0.00004 0.00000 -0.00036 -0.00036 2.05909 A10 2.16115 0.00002 0.00000 0.00019 0.00019 2.16135 A11 2.08608 -0.00001 0.00001 -0.00017 -0.00015 2.08593 A12 2.03594 -0.00001 -0.00001 -0.00003 -0.00004 2.03590 A13 2.06711 0.00004 0.00000 0.00013 0.00013 2.06724 A14 2.10155 -0.00001 0.00000 0.00001 0.00001 2.10155 A15 2.11453 -0.00003 0.00000 -0.00014 -0.00014 2.11439 A16 2.15846 -0.00004 0.00000 -0.00024 -0.00024 2.15822 A17 2.10071 0.00002 0.00000 0.00017 0.00017 2.10088 A18 2.02401 0.00002 0.00000 0.00007 0.00007 2.02408 A19 2.04728 0.00001 0.00000 0.00009 0.00010 2.04737 A20 2.07258 0.00001 0.00000 0.00019 0.00019 2.07276 A21 2.09994 0.00002 0.00000 0.00005 0.00006 2.10000 A22 2.11051 -0.00003 0.00000 -0.00024 -0.00024 2.11027 D1 -3.01893 -0.00108 -0.00032 -0.00496 -0.00528 -3.02422 D2 0.09441 0.00102 0.00006 -0.00581 -0.00576 0.08865 D3 -0.25558 -0.00104 0.00011 0.00595 0.00607 -0.24951 D4 2.85776 0.00105 0.00049 0.00511 0.00560 2.86336 D5 2.18166 0.00381 0.00000 0.00000 0.00000 2.18166 D6 -0.92104 0.00246 -0.00027 -0.00005 -0.00032 -0.92136 D7 -0.93179 0.00172 -0.00038 0.00085 0.00047 -0.93131 D8 2.24869 0.00037 -0.00064 0.00079 0.00015 2.24884 D9 -3.11134 -0.00065 -0.00015 -0.00033 -0.00048 -3.11182 D10 0.03556 -0.00074 -0.00016 -0.00067 -0.00083 0.03472 D11 -0.00674 0.00063 0.00010 -0.00027 -0.00017 -0.00691 D12 3.14016 0.00055 0.00009 -0.00061 -0.00052 3.13963 D13 3.12842 0.00073 0.00016 -0.00005 0.00011 3.12853 D14 -0.03236 0.00081 0.00019 0.00000 0.00020 -0.03217 D15 0.02530 -0.00061 -0.00010 -0.00012 -0.00022 0.02508 D16 -3.13547 -0.00053 -0.00007 -0.00007 -0.00014 -3.13561 D17 -0.01201 -0.00024 -0.00004 0.00061 0.00058 -0.01144 D18 3.12441 -0.00016 -0.00002 0.00094 0.00092 3.12533 D19 0.00635 0.00016 0.00003 0.00022 0.00024 0.00659 D20 -3.13388 -0.00002 0.00000 0.00014 0.00014 -3.13374 D21 -3.13793 0.00021 0.00003 -0.00042 -0.00040 -3.13832 D22 0.00503 0.00004 0.00000 -0.00049 -0.00050 0.00453 D23 -0.02518 0.00025 0.00004 0.00014 0.00019 -0.02499 D24 3.13572 0.00017 0.00001 0.00008 0.00009 3.13582 D25 3.11913 0.00019 0.00004 0.00078 0.00083 3.11995 D26 -0.00316 0.00011 0.00001 0.00072 0.00074 -0.00242 D27 0.01226 -0.00016 -0.00003 -0.00059 -0.00062 0.01164 D28 -3.13064 0.00001 0.00000 -0.00052 -0.00052 -3.13116 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.004735 0.001800 NO RMS Displacement 0.001390 0.001200 NO Predicted change in Energy=-3.688006D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.396087 -0.650047 0.689430 2 6 0 0.258266 0.511935 1.009387 3 6 0 1.440344 0.333381 1.922934 4 6 0 2.690514 0.827506 1.525744 5 6 0 2.514200 -0.475990 3.913768 6 6 0 3.706724 0.055642 3.421486 7 7 0 3.806930 0.692243 2.246560 8 6 0 1.361219 -0.347393 3.141313 9 1 0 0.411795 -0.751306 3.483639 10 1 0 -1.130859 -0.592377 -0.003116 11 1 0 0.020183 -1.552047 0.866701 12 8 0 -0.070243 1.601885 0.565131 13 1 0 2.781055 1.359722 0.580999 14 1 0 4.627538 -0.033470 3.995531 15 1 0 2.492598 -0.979686 4.875586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.371406 0.000000 3 C 2.420980 1.504579 0.000000 4 C 3.522739 2.506400 1.401729 0.000000 5 C 4.347001 3.807973 2.402430 2.726325 0.000000 6 C 4.979477 4.233000 2.731168 2.285235 1.395381 7 N 4.678862 3.762463 2.415419 1.335762 2.411535 8 C 3.031741 2.549521 1.397914 2.399474 1.393768 9 H 2.910418 2.782314 2.161078 3.393900 2.163543 10 H 1.011354 2.043120 3.343319 4.353892 5.351821 11 H 1.009112 2.082562 2.585986 3.636932 4.081989 12 O 2.278777 1.221995 2.394703 3.023940 4.712778 13 H 3.761005 2.695686 2.156774 1.088115 3.814237 14 H 6.045435 5.320250 3.819483 3.254719 2.160720 15 H 5.096770 4.707936 3.398461 3.811372 1.085942 6 7 8 9 10 6 C 0.000000 7 N 1.340057 0.000000 8 C 2.396316 2.804092 0.000000 9 H 3.392873 3.891162 1.087078 0.000000 10 H 5.962386 5.576115 4.019690 3.816085 0.000000 11 H 4.764680 4.613058 2.902314 2.764581 1.732757 12 O 4.981477 4.322861 3.533480 3.779888 2.502519 13 H 3.259733 2.066892 3.389010 4.300599 4.410777 14 H 1.088746 2.063723 3.390734 4.306950 7.032830 15 H 2.158799 3.381507 2.165067 2.513845 6.089432 11 12 13 14 15 11 H 0.000000 12 O 3.169607 0.000000 13 H 4.022740 2.861607 0.000000 14 H 5.772640 6.042448 4.124259 0.000000 15 H 4.744638 5.640273 4.898930 2.495555 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8648225 1.1766809 0.9850532 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.6334953418 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.64D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.001742 0.000200 -0.001428 Rot= 1.000000 -0.000082 0.000137 -0.000111 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.982298350 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.002096231 0.000459964 0.002871997 2 6 0.002563678 0.000780413 -0.003201644 3 6 0.000273579 -0.004437641 -0.001248964 4 6 -0.000767377 0.003145663 0.001568078 5 6 -0.000026087 0.000003173 0.000002910 6 6 0.000013740 0.000030193 -0.000035734 7 7 0.000001405 -0.000024065 0.000014020 8 6 0.000027010 -0.000006459 0.000020274 9 1 0.000005484 0.000006871 0.000018129 10 1 0.000021282 -0.000005562 0.000006715 11 1 -0.000012521 0.000014063 -0.000006829 12 8 -0.000007571 0.000029201 -0.000003508 13 1 0.000005185 -0.000002827 -0.000007254 14 1 -0.000002007 0.000002209 -0.000001723 15 1 0.000000431 0.000004806 0.000003533 ------------------------------------------------------------------- Cartesian Forces: Max 0.004437641 RMS 0.001197812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003804915 RMS 0.000699465 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 26 out of 73 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= -2.12D-07 DEPred=-3.69D-07 R= 5.75D-01 Trust test= 5.75D-01 RLast= 1.18D-02 DXMaxT set to 5.28D-01 ITU= 0 1 0 Eigenvalues --- 0.00362 0.01031 0.01739 0.01849 0.02133 Eigenvalues --- 0.02420 0.02675 0.02774 0.03537 0.03771 Eigenvalues --- 0.03801 0.10977 0.12079 0.13490 0.15485 Eigenvalues --- 0.15934 0.16029 0.17065 0.21186 0.21654 Eigenvalues --- 0.22525 0.24012 0.25214 0.31966 0.34957 Eigenvalues --- 0.35137 0.35285 0.35354 0.38693 0.41801 Eigenvalues --- 0.44382 0.45889 0.46144 0.47361 0.49617 Eigenvalues --- 0.54954 0.58313 0.919281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.03475716D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70722 0.29278 Iteration 1 RMS(Cart)= 0.00070466 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000051 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59158 -0.00008 0.00000 -0.00003 -0.00002 2.59156 R2 1.91118 -0.00002 -0.00002 0.00003 0.00001 1.91119 R3 1.90695 -0.00002 -0.00001 0.00003 0.00001 1.90696 R4 2.84324 -0.00001 0.00005 -0.00007 -0.00002 2.84322 R5 2.30924 0.00003 -0.00004 0.00007 0.00003 2.30927 R6 2.64888 -0.00002 -0.00005 0.00002 -0.00003 2.64886 R7 2.64167 0.00002 0.00003 0.00002 0.00005 2.64172 R8 2.52422 0.00000 -0.00001 0.00004 0.00003 2.52426 R9 2.05624 0.00000 0.00002 -0.00001 0.00001 2.05625 R10 2.63689 0.00002 0.00001 0.00003 0.00004 2.63693 R11 2.63384 -0.00002 -0.00001 -0.00004 -0.00006 2.63378 R12 2.05213 0.00000 0.00000 0.00000 0.00000 2.05214 R13 2.53234 -0.00002 0.00003 -0.00010 -0.00007 2.53227 R14 2.05743 0.00000 -0.00001 0.00000 0.00000 2.05743 R15 2.05428 0.00000 -0.00001 0.00000 -0.00001 2.05427 A1 2.04665 -0.00001 -0.00037 -0.00017 -0.00054 2.04612 A2 2.11712 0.00000 -0.00032 -0.00022 -0.00054 2.11657 A3 2.06118 0.00000 -0.00040 -0.00019 -0.00058 2.06059 A4 1.99981 0.00001 -0.00013 0.00015 0.00002 1.99983 A5 2.14438 0.00007 0.00008 -0.00004 0.00004 2.14442 A6 2.13862 -0.00003 0.00006 -0.00010 -0.00005 2.13857 A7 2.07925 -0.00002 -0.00014 0.00003 -0.00011 2.07914 A8 2.14423 0.00003 0.00003 0.00010 0.00013 2.14436 A9 2.05909 0.00004 0.00010 -0.00013 -0.00002 2.05907 A10 2.16135 -0.00002 -0.00006 0.00007 0.00002 2.16136 A11 2.08593 0.00002 0.00004 0.00000 0.00005 2.08598 A12 2.03590 0.00000 0.00001 -0.00008 -0.00006 2.03583 A13 2.06724 0.00000 -0.00004 0.00005 0.00001 2.06725 A14 2.10155 0.00001 0.00000 0.00001 0.00001 2.10156 A15 2.11439 0.00000 0.00004 -0.00006 -0.00001 2.11437 A16 2.15822 0.00001 0.00007 -0.00007 0.00000 2.15823 A17 2.10088 -0.00001 -0.00005 0.00002 -0.00003 2.10085 A18 2.02408 0.00000 -0.00002 0.00005 0.00003 2.02411 A19 2.04737 0.00000 -0.00003 0.00002 -0.00001 2.04737 A20 2.07276 -0.00002 -0.00006 0.00005 0.00000 2.07276 A21 2.10000 0.00003 -0.00002 0.00008 0.00006 2.10006 A22 2.11027 -0.00001 0.00007 -0.00013 -0.00006 2.11020 D1 -3.02422 -0.00103 0.00155 0.00042 0.00197 -3.02225 D2 0.08865 0.00106 0.00169 0.00071 0.00239 0.09105 D3 -0.24951 -0.00105 -0.00178 -0.00137 -0.00314 -0.25266 D4 2.86336 0.00104 -0.00164 -0.00108 -0.00272 2.86064 D5 2.18166 0.00380 0.00000 0.00000 0.00000 2.18166 D6 -0.92136 0.00245 0.00009 -0.00029 -0.00020 -0.92157 D7 -0.93131 0.00172 -0.00014 -0.00028 -0.00042 -0.93174 D8 2.24884 0.00037 -0.00004 -0.00058 -0.00062 2.24822 D9 -3.11182 -0.00065 0.00014 -0.00042 -0.00028 -3.11210 D10 0.03472 -0.00073 0.00024 -0.00044 -0.00019 0.03453 D11 -0.00691 0.00063 0.00005 -0.00013 -0.00009 -0.00700 D12 3.13963 0.00056 0.00015 -0.00015 0.00000 3.13964 D13 3.12853 0.00074 -0.00003 0.00032 0.00028 3.12881 D14 -0.03217 0.00080 -0.00006 0.00026 0.00020 -0.03197 D15 0.02508 -0.00060 0.00007 0.00002 0.00009 0.02516 D16 -3.13561 -0.00053 0.00004 -0.00004 0.00000 -3.13561 D17 -0.01144 -0.00026 -0.00017 0.00015 -0.00002 -0.01145 D18 3.12533 -0.00018 -0.00027 0.00017 -0.00010 3.12523 D19 0.00659 0.00015 -0.00007 -0.00005 -0.00012 0.00648 D20 -3.13374 -0.00003 -0.00004 -0.00004 -0.00008 -3.13382 D21 -3.13832 0.00022 0.00012 -0.00026 -0.00015 -3.13847 D22 0.00453 0.00005 0.00015 -0.00026 -0.00011 0.00442 D23 -0.02499 0.00024 -0.00005 0.00006 0.00001 -0.02498 D24 3.13582 0.00018 -0.00003 0.00012 0.00009 3.13591 D25 3.11995 0.00017 -0.00024 0.00028 0.00004 3.11999 D26 -0.00242 0.00010 -0.00022 0.00034 0.00012 -0.00230 D27 0.01164 -0.00015 0.00018 -0.00006 0.00012 0.01176 D28 -3.13116 0.00002 0.00015 -0.00006 0.00009 -3.13107 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003399 0.001800 NO RMS Displacement 0.000705 0.001200 YES Predicted change in Energy=-8.607067D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.396642 -0.649977 0.689908 2 6 0 0.258013 0.511858 1.009726 3 6 0 1.440171 0.333106 1.923111 4 6 0 2.690317 0.826992 1.525598 5 6 0 2.514260 -0.475784 3.914010 6 6 0 3.706749 0.055706 3.421430 7 7 0 3.806843 0.691880 2.246306 8 6 0 1.361198 -0.347364 3.141700 9 1 0 0.411828 -0.751117 3.484354 10 1 0 -1.130228 -0.591949 -0.003872 11 1 0 0.021021 -1.551784 0.864902 12 8 0 -0.070545 1.601956 0.565826 13 1 0 2.780814 1.358975 0.580711 14 1 0 4.627603 -0.033232 3.995435 15 1 0 2.492773 -0.979266 4.875945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.371393 0.000000 3 C 2.420976 1.504566 0.000000 4 C 3.522660 2.506299 1.401715 0.000000 5 C 4.347244 3.808011 2.402426 2.726304 0.000000 6 C 4.979661 4.232986 2.731170 2.285212 1.395402 7 N 4.678914 3.762410 2.415431 1.335779 2.411524 8 C 3.031973 2.549626 1.397940 2.399470 1.393738 9 H 2.910804 2.782543 2.161136 3.393916 2.163477 10 H 1.011359 2.042789 3.343044 4.353072 5.352158 11 H 1.009119 2.082248 2.585847 3.635964 4.083023 12 O 2.278802 1.222012 2.394674 3.023920 4.712595 13 H 3.760856 2.695586 2.156795 1.088120 3.814220 14 H 6.045653 5.320235 3.819484 3.254713 2.160718 15 H 5.097064 4.707998 3.398459 3.811354 1.085944 6 7 8 9 10 6 C 0.000000 7 N 1.340020 0.000000 8 C 2.396315 2.804093 0.000000 9 H 3.392850 3.891160 1.087075 0.000000 10 H 5.962257 5.575499 4.020156 3.817197 0.000000 11 H 4.764919 4.612456 2.903534 2.766826 1.732463 12 O 4.981296 4.322775 3.533393 3.779873 2.502140 13 H 3.259685 2.066871 3.389036 4.300665 4.409546 14 H 1.088744 2.063707 3.390714 4.306892 7.032727 15 H 2.158824 3.381495 2.165033 2.513744 6.090055 11 12 13 14 15 11 H 0.000000 12 O 3.169212 0.000000 13 H 4.021162 2.861732 0.000000 14 H 5.772940 6.042239 4.124222 0.000000 15 H 4.746136 5.640074 4.898915 2.495551 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8648825 1.1766326 0.9850930 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.6341596963 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.64D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.000765 -0.000093 0.000731 Rot= 1.000000 0.000023 -0.000063 0.000033 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.982298433 A.U. after 8 cycles NFock= 8 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.002112095 0.000412018 0.002822888 2 6 0.002573989 0.000857002 -0.003167471 3 6 0.000285315 -0.004424695 -0.001236676 4 6 -0.000747765 0.003153240 0.001571343 5 6 -0.000003441 0.000003692 0.000003686 6 6 0.000006426 0.000006620 -0.000012663 7 7 -0.000003192 -0.000010353 -0.000004516 8 6 0.000004025 -0.000001744 0.000005104 9 1 0.000001082 0.000006843 0.000006825 10 1 -0.000004207 -0.000002044 0.000006600 11 1 -0.000005725 -0.000001152 0.000011466 12 8 0.000002634 -0.000003756 -0.000001344 13 1 0.000000505 -0.000006745 -0.000006447 14 1 0.000001431 0.000001803 -0.000002760 15 1 0.000001017 0.000009272 0.000003964 ------------------------------------------------------------------- Cartesian Forces: Max 0.004424695 RMS 0.001193995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003803921 RMS 0.000699140 Search for a local minimum. Step number 4 out of a maximum of 75 on scan point 26 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.34D-08 DEPred=-8.61D-08 R= 9.68D-01 Trust test= 9.68D-01 RLast= 5.37D-03 DXMaxT set to 5.28D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00389 0.01086 0.01739 0.01832 0.02146 Eigenvalues --- 0.02419 0.02658 0.02780 0.03531 0.03771 Eigenvalues --- 0.03798 0.10979 0.12076 0.13473 0.15356 Eigenvalues --- 0.15908 0.16018 0.17072 0.21381 0.21619 Eigenvalues --- 0.22575 0.24036 0.25227 0.31906 0.34952 Eigenvalues --- 0.35140 0.35282 0.35355 0.37634 0.41808 Eigenvalues --- 0.44413 0.45801 0.46042 0.47263 0.49659 Eigenvalues --- 0.54989 0.58169 0.919771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.00561085D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88425 0.07480 0.04095 Iteration 1 RMS(Cart)= 0.00007475 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59156 0.00000 0.00000 -0.00002 -0.00001 2.59154 R2 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 R3 1.90696 0.00000 0.00000 0.00000 -0.00001 1.90695 R4 2.84322 -0.00001 0.00001 -0.00003 -0.00002 2.84320 R5 2.30927 0.00000 -0.00001 0.00001 0.00000 2.30927 R6 2.64886 -0.00001 0.00000 -0.00001 -0.00001 2.64884 R7 2.64172 0.00000 0.00000 0.00002 0.00002 2.64174 R8 2.52426 0.00000 0.00000 0.00000 0.00000 2.52425 R9 2.05625 0.00000 0.00000 0.00000 0.00000 2.05625 R10 2.63693 0.00001 0.00000 0.00001 0.00001 2.63694 R11 2.63378 -0.00001 0.00000 -0.00002 -0.00001 2.63377 R12 2.05214 0.00000 0.00000 0.00000 0.00000 2.05214 R13 2.53227 0.00001 0.00001 -0.00002 -0.00001 2.53226 R14 2.05743 0.00000 0.00000 0.00000 0.00000 2.05743 R15 2.05427 0.00000 0.00000 0.00000 0.00000 2.05428 A1 2.04612 0.00000 0.00001 0.00001 0.00003 2.04614 A2 2.11657 0.00000 0.00002 0.00001 0.00003 2.11660 A3 2.06059 0.00000 0.00001 0.00003 0.00004 2.06064 A4 1.99983 0.00001 -0.00002 0.00000 -0.00002 1.99981 A5 2.14442 0.00006 0.00001 0.00001 0.00002 2.14444 A6 2.13857 -0.00002 0.00001 -0.00001 0.00000 2.13857 A7 2.07914 0.00000 -0.00001 -0.00001 -0.00002 2.07912 A8 2.14436 0.00000 -0.00001 0.00001 0.00000 2.14437 A9 2.05907 0.00004 0.00002 0.00000 0.00002 2.05908 A10 2.16136 -0.00002 -0.00001 -0.00001 -0.00002 2.16134 A11 2.08598 0.00001 0.00000 0.00001 0.00001 2.08599 A12 2.03583 0.00001 0.00001 0.00000 0.00001 2.03584 A13 2.06725 0.00000 -0.00001 -0.00001 -0.00001 2.06723 A14 2.10156 0.00000 0.00000 0.00001 0.00001 2.10157 A15 2.11437 0.00000 0.00001 -0.00001 0.00000 2.11437 A16 2.15823 0.00001 0.00001 0.00000 0.00001 2.15823 A17 2.10085 -0.00001 0.00000 -0.00002 -0.00002 2.10083 A18 2.02411 0.00000 -0.00001 0.00002 0.00001 2.02412 A19 2.04737 0.00000 0.00000 0.00001 0.00001 2.04738 A20 2.07276 -0.00002 -0.00001 0.00001 0.00000 2.07276 A21 2.10006 0.00001 -0.00001 0.00002 0.00001 2.10006 A22 2.11020 0.00000 0.00002 -0.00002 -0.00001 2.11020 D1 -3.02225 -0.00104 -0.00001 -0.00003 -0.00004 -3.02229 D2 0.09105 0.00104 -0.00004 -0.00004 -0.00008 0.09097 D3 -0.25266 -0.00104 0.00012 0.00015 0.00026 -0.25240 D4 2.86064 0.00105 0.00009 0.00014 0.00022 2.86086 D5 2.18166 0.00380 0.00000 0.00000 0.00000 2.18166 D6 -0.92157 0.00245 0.00004 0.00006 0.00009 -0.92147 D7 -0.93174 0.00172 0.00003 0.00001 0.00004 -0.93170 D8 2.24822 0.00037 0.00007 0.00007 0.00013 2.24835 D9 -3.11210 -0.00065 0.00005 0.00002 0.00007 -3.11204 D10 0.03453 -0.00073 0.00006 0.00004 0.00009 0.03462 D11 -0.00700 0.00064 0.00002 -0.00004 -0.00002 -0.00702 D12 3.13964 0.00056 0.00002 -0.00001 0.00001 3.13964 D13 3.12881 0.00073 -0.00004 0.00002 -0.00002 3.12879 D14 -0.03197 0.00080 -0.00003 -0.00004 -0.00007 -0.03204 D15 0.02516 -0.00060 0.00000 0.00007 0.00007 0.02523 D16 -3.13561 -0.00053 0.00001 0.00001 0.00002 -3.13559 D17 -0.01145 -0.00025 -0.00002 -0.00002 -0.00004 -0.01149 D18 3.12523 -0.00018 -0.00003 -0.00004 -0.00006 3.12517 D19 0.00648 0.00015 0.00000 0.00000 0.00000 0.00648 D20 -3.13382 -0.00003 0.00000 -0.00001 -0.00001 -3.13383 D21 -3.13847 0.00022 0.00003 -0.00003 0.00000 -3.13847 D22 0.00442 0.00005 0.00003 -0.00004 -0.00001 0.00441 D23 -0.02498 0.00024 -0.00001 -0.00005 -0.00006 -0.02504 D24 3.13591 0.00017 -0.00001 0.00000 -0.00001 3.13590 D25 3.11999 0.00017 -0.00004 -0.00002 -0.00006 3.11993 D26 -0.00230 0.00010 -0.00004 0.00003 -0.00001 -0.00231 D27 0.01176 -0.00015 0.00001 0.00004 0.00005 0.01181 D28 -3.13107 0.00002 0.00001 0.00005 0.00006 -3.13102 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000439 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-6.035837D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3714 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0114 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0091 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5046 -DE/DX = 0.0 ! ! R5 R(2,12) 1.222 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4017 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3979 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3358 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0881 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3954 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3937 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.34 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0887 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0871 -DE/DX = 0.0 ! ! A1 A(2,1,10) 117.2339 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.2708 -DE/DX = 0.0 ! ! A3 A(10,1,11) 118.0633 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.582 -DE/DX = 0.0 ! ! A5 A(1,2,12) 122.8663 -DE/DX = 0.0001 ! ! A6 A(3,2,12) 122.531 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.126 -DE/DX = 0.0 ! ! A8 A(2,3,8) 122.8631 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.9759 -DE/DX = 0.0 ! ! A10 A(3,4,7) 123.8369 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.518 -DE/DX = 0.0 ! ! A12 A(7,4,13) 116.6445 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.4445 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.4106 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.1446 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.6572 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.3698 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.9729 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.3054 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.7605 -DE/DX = 0.0 ! ! A21 A(3,8,9) 120.3243 -DE/DX = 0.0 ! ! A22 A(5,8,9) 120.9058 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -173.1619 -DE/DX = -0.001 ! ! D2 D(10,1,2,12) 5.2166 -DE/DX = 0.001 ! ! D3 D(11,1,2,3) -14.4762 -DE/DX = -0.001 ! ! D4 D(11,1,2,12) 163.9023 -DE/DX = 0.001 ! ! D5 D(1,2,3,4) 125.0001 -DE/DX = 0.0038 ! ! D6 D(1,2,3,8) -52.8018 -DE/DX = 0.0025 ! ! D7 D(12,2,3,4) -53.3846 -DE/DX = 0.0017 ! ! D8 D(12,2,3,8) 128.8135 -DE/DX = 0.0004 ! ! D9 D(2,3,4,7) -178.3104 -DE/DX = -0.0006 ! ! D10 D(2,3,4,13) 1.9785 -DE/DX = -0.0007 ! ! D11 D(8,3,4,7) -0.401 -DE/DX = 0.0006 ! ! D12 D(8,3,4,13) 179.8879 -DE/DX = 0.0006 ! ! D13 D(2,3,8,5) 179.2676 -DE/DX = 0.0007 ! ! D14 D(2,3,8,9) -1.8316 -DE/DX = 0.0008 ! ! D15 D(4,3,8,5) 1.4418 -DE/DX = -0.0006 ! ! D16 D(4,3,8,9) -179.6574 -DE/DX = -0.0005 ! ! D17 D(3,4,7,6) -0.6562 -DE/DX = -0.0003 ! ! D18 D(13,4,7,6) 179.0626 -DE/DX = -0.0002 ! ! D19 D(8,5,6,7) 0.3711 -DE/DX = 0.0001 ! ! D20 D(8,5,6,14) -179.5547 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) -179.8212 -DE/DX = 0.0002 ! ! D22 D(15,5,6,14) 0.253 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) -1.4314 -DE/DX = 0.0002 ! ! D24 D(6,5,8,9) 179.6744 -DE/DX = 0.0002 ! ! D25 D(15,5,8,3) 178.7623 -DE/DX = 0.0002 ! ! D26 D(15,5,8,9) -0.1318 -DE/DX = 0.0001 ! ! D27 D(5,6,7,4) 0.6739 -DE/DX = -0.0001 ! ! D28 D(14,6,7,4) -179.3973 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01502632 RMS(Int)= 0.00798861 Iteration 2 RMS(Cart)= 0.00018342 RMS(Int)= 0.00798781 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00798781 Iteration 1 RMS(Cart)= 0.00817337 RMS(Int)= 0.00435048 Iteration 2 RMS(Cart)= 0.00444910 RMS(Int)= 0.00486007 Iteration 3 RMS(Cart)= 0.00242246 RMS(Int)= 0.00548866 Iteration 4 RMS(Cart)= 0.00131915 RMS(Int)= 0.00590252 Iteration 5 RMS(Cart)= 0.00071839 RMS(Int)= 0.00614449 Iteration 6 RMS(Cart)= 0.00039124 RMS(Int)= 0.00628056 Iteration 7 RMS(Cart)= 0.00021307 RMS(Int)= 0.00635585 Iteration 8 RMS(Cart)= 0.00011604 RMS(Int)= 0.00639719 Iteration 9 RMS(Cart)= 0.00006320 RMS(Int)= 0.00641980 Iteration 10 RMS(Cart)= 0.00003442 RMS(Int)= 0.00643214 Iteration 11 RMS(Cart)= 0.00001875 RMS(Int)= 0.00643888 Iteration 12 RMS(Cart)= 0.00001021 RMS(Int)= 0.00644254 Iteration 13 RMS(Cart)= 0.00000556 RMS(Int)= 0.00644454 Iteration 14 RMS(Cart)= 0.00000303 RMS(Int)= 0.00644563 Iteration 15 RMS(Cart)= 0.00000165 RMS(Int)= 0.00644623 Iteration 16 RMS(Cart)= 0.00000090 RMS(Int)= 0.00644655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.419540 -0.645771 0.712737 2 6 0 0.279906 0.502599 0.983155 3 6 0 1.457020 0.316891 1.901641 4 6 0 2.702820 0.839786 1.528380 5 6 0 2.514254 -0.483628 3.904657 6 6 0 3.705635 0.067490 3.431092 7 7 0 3.811567 0.715702 2.262998 8 6 0 1.369730 -0.366423 3.117997 9 1 0 0.420837 -0.782304 3.447248 10 1 0 -1.166476 -0.583760 0.033678 11 1 0 -0.027820 -1.555542 0.905815 12 8 0 -0.037089 1.593761 0.533480 13 1 0 2.796636 1.384959 0.591357 14 1 0 4.619874 -0.011750 4.016990 15 1 0 2.486822 -0.992009 4.863865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.371533 0.000000 3 C 2.421092 1.504561 0.000000 4 C 3.552644 2.506288 1.401698 0.000000 5 C 4.338408 3.807904 2.402217 2.726476 0.000000 6 C 4.991519 4.232888 2.730877 2.285255 1.395487 7 N 4.707354 3.762452 2.415268 1.335807 2.411733 8 C 3.010780 2.549602 1.397877 2.399781 1.393738 9 H 2.863988 2.782552 2.161205 3.394212 2.163521 10 H 1.011376 2.042964 3.344128 4.385438 5.342498 11 H 1.009161 2.082456 2.588904 3.685318 4.074824 12 O 2.279014 1.222017 2.394707 3.010881 4.710598 13 H 3.805572 2.695551 2.156891 1.088130 3.814356 14 H 6.059353 5.320154 3.819208 3.254748 2.160768 15 H 5.079240 4.707892 3.398306 3.811507 1.085949 6 7 8 9 10 6 C 0.000000 7 N 1.340090 0.000000 8 C 2.396406 2.804386 0.000000 9 H 3.392979 3.891467 1.087089 0.000000 10 H 5.975284 5.607083 3.999075 3.769807 0.000000 11 H 4.790610 4.662766 2.874178 2.694081 1.732490 12 O 4.973293 4.309800 3.535702 3.787536 2.503380 13 H 3.259769 2.066972 3.389293 4.300879 4.460170 14 H 1.088755 2.063742 3.390783 4.307002 7.048107 15 H 2.158908 3.381676 2.165019 2.513777 6.069923 11 12 13 14 15 11 H 0.000000 12 O 3.171250 0.000000 13 H 4.089373 2.841996 0.000000 14 H 5.802048 6.033225 4.124312 0.000000 15 H 4.723045 5.639909 4.899008 2.495599 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8666542 1.1819111 0.9802082 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.6576968238 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 off. 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 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.025645 -0.010364 -0.019378 Rot= 0.999998 0.001259 0.001750 0.000006 Ang= 0.25 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.982881615 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001292566 0.000440758 0.001455010 2 6 -0.000850105 0.000602624 0.001794007 3 6 0.000757270 -0.002344837 -0.002111136 4 6 -0.000437876 0.002315049 0.001482910 5 6 0.000049997 0.000013701 -0.000047127 6 6 -0.000090667 0.000094103 0.000028744 7 7 0.000017525 0.000128955 -0.000018751 8 6 0.000168136 -0.000702904 -0.000296001 9 1 0.000031051 0.000032964 0.000011340 10 1 0.000018113 -0.000066953 0.000034700 11 1 0.000139061 -0.000012134 -0.000393413 12 8 0.001559952 -0.000375970 -0.001928199 13 1 -0.000062491 -0.000120488 -0.000002447 14 1 0.000007575 -0.000058564 -0.000028083 15 1 -0.000014976 0.000053698 0.000018446 ------------------------------------------------------------------- Cartesian Forces: Max 0.002344837 RMS 0.000865597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002557274 RMS 0.000542387 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 27 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00389 0.01083 0.01739 0.01831 0.02146 Eigenvalues --- 0.02418 0.02658 0.02780 0.03531 0.03771 Eigenvalues --- 0.03793 0.10980 0.12076 0.13476 0.15366 Eigenvalues --- 0.15907 0.16018 0.17087 0.21390 0.21621 Eigenvalues --- 0.22579 0.24047 0.25228 0.31897 0.34952 Eigenvalues --- 0.35139 0.35282 0.35355 0.37633 0.41808 Eigenvalues --- 0.44414 0.45798 0.46041 0.47261 0.49666 Eigenvalues --- 0.54987 0.58170 0.919791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.64820607D-04 EMin= 3.88617023D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01715264 RMS(Int)= 0.00039780 Iteration 2 RMS(Cart)= 0.00041650 RMS(Int)= 0.00009467 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009467 Iteration 1 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 2.59182 0.00005 0.00000 0.00170 0.00170 2.59352 R2 1.91122 -0.00004 0.00000 0.00010 0.00010 1.91133 R3 1.90704 -0.00001 0.00000 0.00025 0.00025 1.90729 R4 2.84321 -0.00018 0.00000 -0.00220 -0.00220 2.84100 R5 2.30928 -0.00003 0.00000 0.00043 0.00043 2.30971 R6 2.64883 0.00002 0.00000 0.00041 0.00042 2.64925 R7 2.64160 0.00004 0.00000 0.00031 0.00032 2.64193 R8 2.52431 -0.00005 0.00000 -0.00026 -0.00026 2.52405 R9 2.05627 -0.00007 0.00000 -0.00033 -0.00033 2.05594 R10 2.63709 -0.00005 0.00000 -0.00009 -0.00010 2.63699 R11 2.63378 -0.00002 0.00000 -0.00006 -0.00006 2.63372 R12 2.05215 -0.00001 0.00000 -0.00004 -0.00004 2.05211 R13 2.53240 -0.00002 0.00000 0.00009 0.00008 2.53248 R14 2.05745 0.00000 0.00000 0.00000 0.00000 2.05745 R15 2.05430 -0.00003 0.00000 -0.00003 -0.00003 2.05427 A1 2.04618 0.00003 0.00000 -0.00552 -0.00579 2.04039 A2 2.11665 -0.00004 0.00000 -0.00378 -0.00405 2.11261 A3 2.06055 -0.00009 0.00000 -0.00469 -0.00499 2.05556 A4 1.99984 0.00057 0.00000 0.00331 0.00300 2.00284 A5 2.14455 -0.00017 0.00000 -0.00100 -0.00131 2.14324 A6 2.13862 -0.00040 0.00000 -0.00151 -0.00182 2.13680 A7 2.07915 0.00014 0.00000 -0.00382 -0.00394 2.07521 A8 2.14442 -0.00003 0.00000 0.00419 0.00406 2.14848 A9 2.05959 -0.00010 0.00000 -0.00055 -0.00062 2.05897 A10 2.16109 0.00014 0.00000 0.00045 0.00047 2.16156 A11 2.08615 -0.00015 0.00000 -0.00191 -0.00192 2.08423 A12 2.03594 0.00001 0.00000 0.00146 0.00145 2.03738 A13 2.06727 0.00004 0.00000 -0.00006 -0.00006 2.06721 A14 2.10157 -0.00001 0.00000 -0.00002 -0.00002 2.10155 A15 2.11434 -0.00003 0.00000 0.00008 0.00008 2.11443 A16 2.15834 0.00002 0.00000 0.00014 0.00013 2.15847 A17 2.10079 -0.00002 0.00000 -0.00008 -0.00007 2.10072 A18 2.02405 0.00000 0.00000 -0.00006 -0.00006 2.02400 A19 2.04731 -0.00009 0.00000 -0.00020 -0.00020 2.04710 A20 2.07255 -0.00001 0.00000 0.00021 0.00023 2.07277 A21 2.10024 0.00001 0.00000 0.00003 0.00002 2.10026 A22 2.11026 -0.00001 0.00000 -0.00030 -0.00031 2.10995 D1 -3.04623 0.00014 0.00000 0.03386 0.03381 -3.01242 D2 0.11493 -0.00015 0.00000 -0.01146 -0.01151 0.10342 D3 -0.27637 -0.00019 0.00000 -0.00891 -0.00886 -0.28523 D4 2.88478 -0.00048 0.00000 -0.05423 -0.05418 2.83061 D5 2.26893 0.00227 0.00000 0.00000 0.00000 2.26893 D6 -0.86520 0.00141 0.00000 0.02826 0.02826 -0.83693 D7 -0.89216 0.00256 0.00000 0.04515 0.04514 -0.84702 D8 2.25690 0.00169 0.00000 0.07340 0.07340 2.33031 D9 -3.12691 -0.00050 0.00000 0.01506 0.01499 -3.11191 D10 0.01793 -0.00053 0.00000 0.01621 0.01616 0.03409 D11 0.00758 0.00033 0.00000 -0.01180 -0.01179 -0.00421 D12 -3.13077 0.00030 0.00000 -0.01065 -0.01062 -3.14140 D13 -3.13766 0.00054 0.00000 -0.01719 -0.01725 3.12828 D14 -0.01362 0.00053 0.00000 -0.02097 -0.02102 -0.03463 D15 0.01133 -0.00032 0.00000 0.01078 0.01078 0.02211 D16 3.13537 -0.00033 0.00000 0.00700 0.00701 -3.14081 D17 -0.01731 -0.00013 0.00000 0.00510 0.00509 -0.01222 D18 3.12113 -0.00010 0.00000 0.00397 0.00394 3.12507 D19 0.00991 0.00007 0.00000 -0.00290 -0.00289 0.00701 D20 -3.13446 0.00001 0.00000 0.00024 0.00025 -3.13421 D21 -3.13335 0.00014 0.00000 -0.00322 -0.00323 -3.13657 D22 0.00547 0.00008 0.00000 -0.00008 -0.00008 0.00538 D23 -0.01941 0.00014 0.00000 -0.00402 -0.00403 -0.02345 D24 3.13983 0.00015 0.00000 -0.00022 -0.00024 3.13959 D25 3.12385 0.00006 0.00000 -0.00370 -0.00370 3.12015 D26 -0.00009 0.00008 0.00000 0.00010 0.00009 0.00001 D27 0.00835 -0.00008 0.00000 0.00246 0.00246 0.01082 D28 -3.13057 -0.00002 0.00000 -0.00055 -0.00055 -3.13112 Item Value Threshold Converged? Maximum Force 0.001528 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.081628 0.001800 NO RMS Displacement 0.017182 0.001200 NO Predicted change in Energy=-1.343675D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.427483 -0.643409 0.726616 2 6 0 0.275405 0.505758 0.989171 3 6 0 1.447850 0.329264 1.913519 4 6 0 2.693728 0.848290 1.534327 5 6 0 2.516763 -0.489697 3.903174 6 6 0 3.705389 0.065714 3.427862 7 7 0 3.805996 0.719939 2.262606 8 6 0 1.368363 -0.367383 3.123023 9 1 0 0.421559 -0.786624 3.453967 10 1 0 -1.150048 -0.586888 0.021139 11 1 0 -0.033431 -1.551263 0.924590 12 8 0 -0.009330 1.584611 0.490284 13 1 0 2.782349 1.394654 0.597692 14 1 0 4.622577 -0.017498 4.008581 15 1 0 2.494488 -1.005468 4.858540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.372433 0.000000 3 C 2.423160 1.503395 0.000000 4 C 3.552396 2.502560 1.401922 0.000000 5 C 4.333905 3.808678 2.402498 2.726346 0.000000 6 C 4.988007 4.231506 2.731149 2.285029 1.395434 7 N 4.705351 3.759333 2.415645 1.335667 2.411805 8 C 3.007328 2.551520 1.398047 2.399668 1.393707 9 H 2.860040 2.786903 2.161356 3.394218 2.163292 10 H 1.011430 2.040313 3.342081 4.373109 5.340893 11 H 1.009292 2.081079 2.590087 3.683344 4.062311 12 O 2.279206 1.222246 2.392669 2.989768 4.725644 13 H 3.804384 2.688523 2.155769 1.087957 3.814121 14 H 6.055259 5.318697 3.819479 3.254532 2.160679 15 H 5.073637 4.709580 3.398545 3.811366 1.085928 6 7 8 9 10 6 C 0.000000 7 N 1.340132 0.000000 8 C 2.396287 2.804397 0.000000 9 H 3.392743 3.891464 1.087072 0.000000 10 H 5.967153 5.594135 4.001532 3.780760 0.000000 11 H 4.781188 4.657236 2.863512 2.681312 1.730051 12 O 4.973484 4.294822 3.555226 3.819926 2.497347 13 H 3.260053 2.067615 3.388425 4.299954 4.441021 14 H 1.088757 2.063745 3.390655 4.306705 7.038969 15 H 2.158832 3.381709 2.165024 2.513514 6.071103 11 12 13 14 15 11 H 0.000000 12 O 3.165898 0.000000 13 H 4.088264 2.800194 0.000000 14 H 5.791531 6.033218 4.124897 0.000000 15 H 4.707889 5.662091 4.898803 2.495452 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8651105 1.1863578 0.9782886 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.7470483158 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 off. 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-13362/138611/Gau-16077.chk" B after Tr= 0.004467 -0.008381 -0.005280 Rot= 0.999996 0.002391 0.000742 0.001325 Ang= 0.32 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.983012909 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.002008260 0.000615802 0.002677104 2 6 0.002486717 0.000476178 -0.003011451 3 6 0.000364573 -0.004019874 -0.001248205 4 6 -0.000774931 0.002964039 0.001538031 5 6 -0.000048373 -0.000018363 -0.000007469 6 6 0.000019114 0.000034328 -0.000039441 7 7 0.000001387 -0.000033960 -0.000000410 8 6 0.000041420 -0.000018427 0.000031127 9 1 -0.000008430 0.000011940 0.000019743 10 1 -0.000013508 0.000010465 -0.000001176 11 1 -0.000005221 -0.000004682 0.000023422 12 8 -0.000049284 -0.000022594 0.000007459 13 1 0.000000623 -0.000005857 -0.000002822 14 1 -0.000006082 0.000002954 0.000005075 15 1 0.000000254 0.000008051 0.000009012 ------------------------------------------------------------------- Cartesian Forces: Max 0.004019874 RMS 0.001122252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003637261 RMS 0.000668736 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 27 out of 73 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= -1.31D-04 DEPred=-1.34D-04 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 8.8882D-01 3.5985D-01 Trust test= 9.77D-01 RLast= 1.20D-01 DXMaxT set to 5.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00390 0.01088 0.01738 0.01833 0.02147 Eigenvalues --- 0.02419 0.02660 0.02781 0.03533 0.03773 Eigenvalues --- 0.03860 0.10980 0.12076 0.13473 0.15353 Eigenvalues --- 0.15909 0.16017 0.17061 0.21396 0.21619 Eigenvalues --- 0.22573 0.24036 0.25229 0.31908 0.34952 Eigenvalues --- 0.35140 0.35282 0.35356 0.37635 0.41808 Eigenvalues --- 0.44413 0.45801 0.46042 0.47262 0.49660 Eigenvalues --- 0.54989 0.58169 0.919771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.24097691D-07 EMin= 3.90247299D-03 Quartic linear search produced a step of -0.01027. Iteration 1 RMS(Cart)= 0.00044820 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000095 Iteration 1 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 2.59352 -0.00001 -0.00002 -0.00001 -0.00003 2.59350 R2 1.91133 0.00001 0.00000 0.00002 0.00002 1.91135 R3 1.90729 0.00001 0.00000 0.00000 0.00000 1.90729 R4 2.84100 0.00000 0.00002 -0.00008 -0.00006 2.84094 R5 2.30971 -0.00001 0.00000 0.00002 0.00001 2.30972 R6 2.64925 -0.00002 0.00000 -0.00004 -0.00004 2.64920 R7 2.64193 0.00003 0.00000 0.00012 0.00011 2.64204 R8 2.52405 0.00000 0.00000 0.00001 0.00002 2.52406 R9 2.05594 0.00000 0.00000 -0.00001 0.00000 2.05594 R10 2.63699 0.00003 0.00000 0.00006 0.00006 2.63705 R11 2.63372 -0.00005 0.00000 -0.00013 -0.00013 2.63359 R12 2.05211 0.00001 0.00000 0.00002 0.00002 2.05212 R13 2.53248 0.00000 0.00000 -0.00004 -0.00004 2.53244 R14 2.05745 0.00000 0.00000 -0.00001 -0.00001 2.05745 R15 2.05427 0.00001 0.00000 0.00003 0.00003 2.05430 A1 2.04039 -0.00001 0.00006 -0.00014 -0.00007 2.04032 A2 2.11261 0.00000 0.00004 0.00010 0.00014 2.11275 A3 2.05556 0.00001 0.00005 0.00016 0.00022 2.05578 A4 2.00284 0.00000 -0.00003 -0.00007 -0.00010 2.00274 A5 2.14324 0.00001 0.00001 -0.00019 -0.00017 2.14307 A6 2.13680 0.00004 0.00002 0.00027 0.00029 2.13709 A7 2.07521 0.00005 0.00004 0.00024 0.00028 2.07549 A8 2.14848 -0.00004 -0.00004 -0.00026 -0.00030 2.14818 A9 2.05897 0.00004 0.00001 -0.00001 0.00000 2.05897 A10 2.16156 -0.00003 0.00000 -0.00005 -0.00005 2.16151 A11 2.08423 0.00002 0.00002 0.00003 0.00005 2.08428 A12 2.03738 0.00001 -0.00001 0.00001 0.00000 2.03738 A13 2.06721 -0.00001 0.00000 -0.00006 -0.00006 2.06714 A14 2.10155 0.00001 0.00000 0.00002 0.00002 2.10157 A15 2.11443 0.00000 0.00000 0.00004 0.00004 2.11447 A16 2.15847 0.00002 0.00000 0.00004 0.00004 2.15850 A17 2.10072 -0.00002 0.00000 -0.00010 -0.00010 2.10063 A18 2.02400 0.00000 0.00000 0.00006 0.00006 2.02405 A19 2.04710 0.00000 0.00000 0.00002 0.00003 2.04713 A20 2.07277 -0.00001 0.00000 0.00005 0.00005 2.07282 A21 2.10026 0.00001 0.00000 -0.00005 -0.00005 2.10021 A22 2.10995 -0.00001 0.00000 -0.00001 0.00000 2.10994 D1 -3.01242 -0.00101 -0.00035 -0.00019 -0.00054 -3.01295 D2 0.10342 0.00101 0.00012 -0.00005 0.00007 0.10349 D3 -0.28523 -0.00100 0.00009 0.00017 0.00026 -0.28497 D4 2.83061 0.00102 0.00056 0.00032 0.00087 2.83148 D5 2.26893 0.00364 0.00000 0.00000 0.00000 2.26893 D6 -0.83693 0.00236 -0.00029 0.00086 0.00057 -0.83637 D7 -0.84702 0.00162 -0.00046 -0.00014 -0.00060 -0.84762 D8 2.33031 0.00034 -0.00075 0.00072 -0.00003 2.33027 D9 -3.11191 -0.00060 -0.00015 0.00068 0.00053 -3.11139 D10 0.03409 -0.00068 -0.00017 0.00072 0.00055 0.03464 D11 -0.00421 0.00061 0.00012 -0.00014 -0.00002 -0.00423 D12 -3.14140 0.00053 0.00011 -0.00010 0.00001 -3.14139 D13 3.12828 0.00069 0.00018 -0.00063 -0.00045 3.12783 D14 -0.03463 0.00076 0.00022 -0.00090 -0.00068 -0.03532 D15 0.02211 -0.00058 -0.00011 0.00022 0.00011 0.02221 D16 -3.14081 -0.00051 -0.00007 -0.00005 -0.00013 -3.14094 D17 -0.01222 -0.00025 -0.00005 -0.00009 -0.00014 -0.01236 D18 3.12507 -0.00017 -0.00004 -0.00013 -0.00017 3.12491 D19 0.00701 0.00014 0.00003 -0.00016 -0.00013 0.00688 D20 -3.13421 -0.00003 0.00000 -0.00014 -0.00014 -3.13435 D21 -3.13657 0.00021 0.00003 -0.00006 -0.00003 -3.13660 D22 0.00538 0.00004 0.00000 -0.00004 -0.00004 0.00535 D23 -0.02345 0.00024 0.00004 -0.00008 -0.00004 -0.02349 D24 3.13959 0.00017 0.00000 0.00019 0.00020 3.13979 D25 3.12015 0.00016 0.00004 -0.00018 -0.00014 3.12001 D26 0.00001 0.00009 0.00000 0.00010 0.00009 0.00010 D27 0.01082 -0.00014 -0.00003 0.00024 0.00022 0.01104 D28 -3.13112 0.00003 0.00001 0.00022 0.00023 -3.13090 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001417 0.001800 YES RMS Displacement 0.000448 0.001200 YES Predicted change in Energy=-7.598765D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3724 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0114 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0093 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5034 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2222 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4019 -DE/DX = 0.0 ! ! R7 R(3,8) 1.398 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3357 -DE/DX = 0.0 ! ! R9 R(4,13) 1.088 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3954 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3937 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3401 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0871 -DE/DX = 0.0 ! ! A1 A(2,1,10) 116.9057 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.0434 -DE/DX = 0.0 ! ! A3 A(10,1,11) 117.775 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.7544 -DE/DX = 0.0 ! ! A5 A(1,2,12) 122.7988 -DE/DX = 0.0 ! ! A6 A(3,2,12) 122.4296 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.9008 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.0986 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.9703 -DE/DX = 0.0 ! ! A10 A(3,4,7) 123.8483 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.4177 -DE/DX = 0.0 ! ! A12 A(7,4,13) 116.7335 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.4423 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.4099 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.1477 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.671 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.3625 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.9665 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.2903 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.7611 -DE/DX = 0.0 ! ! A21 A(3,8,9) 120.3363 -DE/DX = 0.0 ! ! A22 A(5,8,9) 120.8911 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -172.5989 -DE/DX = -0.001 ! ! D2 D(10,1,2,12) 5.9256 -DE/DX = 0.001 ! ! D3 D(11,1,2,3) -16.3426 -DE/DX = -0.001 ! ! D4 D(11,1,2,12) 162.1818 -DE/DX = 0.001 ! ! D5 D(1,2,3,4) 130.0 -DE/DX = 0.0036 ! ! D6 D(1,2,3,8) -47.9528 -DE/DX = 0.0024 ! ! D7 D(12,2,3,4) -48.5305 -DE/DX = 0.0016 ! ! D8 D(12,2,3,8) 133.5167 -DE/DX = 0.0003 ! ! D9 D(2,3,4,7) -178.2995 -DE/DX = -0.0006 ! ! D10 D(2,3,4,13) 1.9531 -DE/DX = -0.0007 ! ! D11 D(8,3,4,7) -0.2413 -DE/DX = 0.0006 ! ! D12 D(8,3,4,13) -179.9887 -DE/DX = 0.0005 ! ! D13 D(2,3,8,5) 179.2373 -DE/DX = 0.0007 ! ! D14 D(2,3,8,9) -1.9844 -DE/DX = 0.0008 ! ! D15 D(4,3,8,5) 1.2665 -DE/DX = -0.0006 ! ! D16 D(4,3,8,9) -179.9552 -DE/DX = -0.0005 ! ! D17 D(3,4,7,6) -0.7001 -DE/DX = -0.0002 ! ! D18 D(13,4,7,6) 179.0535 -DE/DX = -0.0002 ! ! D19 D(8,5,6,7) 0.4019 -DE/DX = 0.0001 ! ! D20 D(8,5,6,14) -179.5773 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) -179.7123 -DE/DX = 0.0002 ! ! D22 D(15,5,6,14) 0.3085 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) -1.3435 -DE/DX = 0.0002 ! ! D24 D(6,5,8,9) 179.8852 -DE/DX = 0.0002 ! ! D25 D(15,5,8,3) 178.7716 -DE/DX = 0.0002 ! ! D26 D(15,5,8,9) 0.0003 -DE/DX = 0.0001 ! ! D27 D(5,6,7,4) 0.6198 -DE/DX = -0.0001 ! ! D28 D(14,6,7,4) -179.4002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01500211 RMS(Int)= 0.00798870 Iteration 2 RMS(Cart)= 0.00018450 RMS(Int)= 0.00798789 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00798789 Iteration 1 RMS(Cart)= 0.00815963 RMS(Int)= 0.00435048 Iteration 2 RMS(Cart)= 0.00444139 RMS(Int)= 0.00486006 Iteration 3 RMS(Cart)= 0.00241813 RMS(Int)= 0.00548863 Iteration 4 RMS(Cart)= 0.00131673 RMS(Int)= 0.00590245 Iteration 5 RMS(Cart)= 0.00071704 RMS(Int)= 0.00614440 Iteration 6 RMS(Cart)= 0.00039048 RMS(Int)= 0.00628045 Iteration 7 RMS(Cart)= 0.00021265 RMS(Int)= 0.00635572 Iteration 8 RMS(Cart)= 0.00011581 RMS(Int)= 0.00639705 Iteration 9 RMS(Cart)= 0.00006307 RMS(Int)= 0.00641965 Iteration 10 RMS(Cart)= 0.00003435 RMS(Int)= 0.00643199 Iteration 11 RMS(Cart)= 0.00001871 RMS(Int)= 0.00643872 Iteration 12 RMS(Cart)= 0.00001019 RMS(Int)= 0.00644239 Iteration 13 RMS(Cart)= 0.00000555 RMS(Int)= 0.00644438 Iteration 14 RMS(Cart)= 0.00000302 RMS(Int)= 0.00644547 Iteration 15 RMS(Cart)= 0.00000165 RMS(Int)= 0.00644606 Iteration 16 RMS(Cart)= 0.00000090 RMS(Int)= 0.00644639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.449402 -0.637239 0.749405 2 6 0 0.297351 0.494531 0.962473 3 6 0 1.464981 0.312409 1.891764 4 6 0 2.705609 0.860425 1.537043 5 6 0 2.517056 -0.497515 3.893851 6 6 0 3.703887 0.077679 3.437650 7 7 0 3.809849 0.743486 2.279396 8 6 0 1.377526 -0.386841 3.099205 9 1 0 0.431544 -0.818190 3.416768 10 1 0 -1.185752 -0.576394 0.058654 11 1 0 -0.081774 -1.551993 0.965834 12 8 0 0.022926 1.573330 0.457699 13 1 0 2.797103 1.419602 0.608272 14 1 0 4.614167 0.004585 4.030488 15 1 0 2.489106 -1.017876 4.846588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.372567 0.000000 3 C 2.423154 1.503366 0.000000 4 C 3.580148 2.502741 1.401893 0.000000 5 C 4.325151 3.808440 2.402330 2.726553 0.000000 6 C 4.998758 4.231401 2.730854 2.285073 1.395541 7 N 4.731648 3.759509 2.415470 1.335706 2.412024 8 C 2.986959 2.551317 1.398039 2.399964 1.393643 9 H 2.814896 2.786541 2.161454 3.394478 2.163285 10 H 1.011459 2.040432 3.343149 4.403722 5.331579 11 H 1.009340 2.081348 2.593413 3.730354 4.054519 12 O 2.279210 1.222258 2.392903 2.978256 4.724005 13 H 3.845817 2.688861 2.155870 1.087964 3.814287 14 H 6.067716 5.318615 3.819198 3.254585 2.160706 15 H 5.056346 4.709301 3.398453 3.811558 1.085940 6 7 8 9 10 6 C 0.000000 7 N 1.340179 0.000000 8 C 2.396306 2.804626 0.000000 9 H 3.392823 3.891708 1.087101 0.000000 10 H 5.979464 5.624038 3.981365 3.735109 0.000000 11 H 4.805927 4.705252 2.835208 2.609414 1.730183 12 O 4.966544 4.283458 3.557354 3.826542 2.498290 13 H 3.260122 2.067714 3.388684 4.300143 4.488788 14 H 1.088765 2.063789 3.390627 4.306732 7.053514 15 H 2.158943 3.381898 2.164986 2.513528 6.051761 11 12 13 14 15 11 H 0.000000 12 O 3.168092 0.000000 13 H 4.152850 2.782511 0.000000 14 H 5.819528 6.025386 4.124991 0.000000 15 H 4.685613 5.662044 4.898926 2.495461 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8671592 1.1914145 0.9736576 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.7752480674 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 off. 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-13362/138611/Gau-16077.chk" B after Tr= 0.025676 -0.012252 -0.019604 Rot= 0.999998 0.001328 0.001774 -0.000084 Ang= 0.25 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.983554858 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001145048 0.000519428 0.001244416 2 6 -0.001009378 0.000655430 0.001906161 3 6 0.000816507 -0.002110017 -0.002019657 4 6 -0.000459778 0.002072792 0.001387659 5 6 0.000030783 0.000007835 -0.000035755 6 6 -0.000084922 0.000101214 0.000015850 7 7 0.000020161 0.000147329 0.000012567 8 6 0.000202839 -0.000666000 -0.000298703 9 1 0.000048914 0.000043061 0.000045251 10 1 0.000022246 -0.000072797 0.000030175 11 1 0.000116647 -0.000034339 -0.000407382 12 8 0.001508959 -0.000528699 -0.001860448 13 1 -0.000062380 -0.000123624 -0.000007387 14 1 0.000009930 -0.000062471 -0.000029434 15 1 -0.000015479 0.000050860 0.000016687 ------------------------------------------------------------------- Cartesian Forces: Max 0.002110017 RMS 0.000825935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002419281 RMS 0.000505345 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 28 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00390 0.01085 0.01738 0.01832 0.02146 Eigenvalues --- 0.02418 0.02659 0.02780 0.03533 0.03773 Eigenvalues --- 0.03855 0.10981 0.12076 0.13475 0.15363 Eigenvalues --- 0.15907 0.16018 0.17075 0.21404 0.21621 Eigenvalues --- 0.22577 0.24047 0.25230 0.31898 0.34952 Eigenvalues --- 0.35139 0.35282 0.35356 0.37634 0.41807 Eigenvalues --- 0.44414 0.45798 0.46041 0.47261 0.49667 Eigenvalues --- 0.54987 0.58170 0.919781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.46193464D-04 EMin= 3.90290540D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01610658 RMS(Int)= 0.00035918 Iteration 2 RMS(Cart)= 0.00037555 RMS(Int)= 0.00008606 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008606 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59378 0.00006 0.00000 0.00160 0.00160 2.59537 R2 1.91138 -0.00004 0.00000 0.00011 0.00011 1.91149 R3 1.90738 -0.00002 0.00000 0.00024 0.00024 1.90762 R4 2.84095 -0.00010 0.00000 -0.00194 -0.00194 2.83901 R5 2.30973 -0.00003 0.00000 0.00041 0.00041 2.31015 R6 2.64919 0.00001 0.00000 0.00032 0.00033 2.64953 R7 2.64191 0.00006 0.00000 0.00041 0.00042 2.64233 R8 2.52412 -0.00004 0.00000 -0.00024 -0.00024 2.52388 R9 2.05595 -0.00007 0.00000 -0.00032 -0.00032 2.05563 R10 2.63719 -0.00004 0.00000 -0.00003 -0.00004 2.63715 R11 2.63360 -0.00003 0.00000 -0.00017 -0.00017 2.63344 R12 2.05213 -0.00001 0.00000 -0.00002 -0.00002 2.05211 R13 2.53257 -0.00004 0.00000 0.00003 0.00003 2.53260 R14 2.05747 0.00000 0.00000 0.00000 0.00000 2.05747 R15 2.05432 -0.00004 0.00000 -0.00003 -0.00003 2.05429 A1 2.04035 0.00002 0.00000 -0.00587 -0.00611 2.03424 A2 2.11279 -0.00003 0.00000 -0.00395 -0.00419 2.10861 A3 2.05569 -0.00011 0.00000 -0.00505 -0.00532 2.05037 A4 2.00272 0.00065 0.00000 0.00357 0.00329 2.00601 A5 2.14304 -0.00021 0.00000 -0.00099 -0.00128 2.14177 A6 2.13719 -0.00043 0.00000 -0.00168 -0.00197 2.13522 A7 2.07552 0.00007 0.00000 -0.00377 -0.00388 2.07165 A8 2.14823 0.00006 0.00000 0.00418 0.00407 2.15230 A9 2.05942 -0.00013 0.00000 -0.00051 -0.00058 2.05884 A10 2.16127 0.00015 0.00000 0.00042 0.00044 2.16171 A11 2.08443 -0.00016 0.00000 -0.00186 -0.00187 2.08256 A12 2.03748 0.00000 0.00000 0.00144 0.00143 2.03891 A13 2.06718 0.00004 0.00000 -0.00010 -0.00011 2.06708 A14 2.10156 -0.00001 0.00000 0.00005 0.00005 2.10161 A15 2.11444 -0.00003 0.00000 0.00005 0.00005 2.11450 A16 2.15859 0.00002 0.00000 0.00019 0.00017 2.15877 A17 2.10060 -0.00002 0.00000 -0.00018 -0.00017 2.10042 A18 2.02399 0.00001 0.00000 0.00000 0.00000 2.02399 A19 2.04706 -0.00009 0.00000 -0.00019 -0.00020 2.04686 A20 2.07262 0.00001 0.00000 0.00023 0.00025 2.07287 A21 2.10040 0.00004 0.00000 0.00030 0.00029 2.10068 A22 2.10999 -0.00005 0.00000 -0.00060 -0.00061 2.10938 D1 -3.03689 0.00020 0.00000 0.03240 0.03235 -3.00454 D2 0.12746 -0.00020 0.00000 -0.01103 -0.01108 0.11638 D3 -0.30895 -0.00014 0.00000 -0.00812 -0.00807 -0.31701 D4 2.85540 -0.00053 0.00000 -0.05155 -0.05150 2.80390 D5 2.35619 0.00202 0.00000 0.00000 0.00000 2.35619 D6 -0.78010 0.00122 0.00000 0.02560 0.02561 -0.75448 D7 -0.80807 0.00242 0.00000 0.04327 0.04327 -0.76481 D8 2.33883 0.00162 0.00000 0.06888 0.06888 2.40770 D9 -3.12619 -0.00047 0.00000 0.01323 0.01317 -3.11302 D10 0.01799 -0.00049 0.00000 0.01436 0.01431 0.03230 D11 0.01037 0.00029 0.00000 -0.01105 -0.01104 -0.00067 D12 -3.12864 0.00027 0.00000 -0.00992 -0.00990 -3.13854 D13 -3.13855 0.00050 0.00000 -0.01558 -0.01563 3.12901 D14 -0.01685 0.00048 0.00000 -0.01970 -0.01974 -0.03659 D15 0.00830 -0.00029 0.00000 0.00981 0.00982 0.01812 D16 3.13001 -0.00031 0.00000 0.00569 0.00570 3.13571 D17 -0.01817 -0.00010 0.00000 0.00495 0.00494 -0.01323 D18 3.12090 -0.00008 0.00000 0.00385 0.00382 3.12472 D19 0.01030 0.00006 0.00000 -0.00292 -0.00291 0.00739 D20 -3.13500 0.00001 0.00000 0.00001 0.00002 -3.13498 D21 -3.13147 0.00013 0.00000 -0.00284 -0.00285 -3.13432 D22 0.00641 0.00008 0.00000 0.00009 0.00008 0.00650 D23 -0.01785 0.00013 0.00000 -0.00340 -0.00341 -0.02125 D24 -3.13944 0.00015 0.00000 0.00074 0.00072 -3.13872 D25 3.12393 0.00006 0.00000 -0.00347 -0.00347 3.12046 D26 0.00234 0.00008 0.00000 0.00067 0.00066 0.00299 D27 0.00758 -0.00008 0.00000 0.00224 0.00224 0.00982 D28 -3.13045 -0.00003 0.00000 -0.00058 -0.00057 -3.13103 Item Value Threshold Converged? Maximum Force 0.001504 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.074175 0.001800 NO RMS Displacement 0.016121 0.001200 NO Predicted change in Energy=-1.247084D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.457754 -0.633695 0.761263 2 6 0 0.292977 0.497544 0.968533 3 6 0 1.456233 0.323308 1.903150 4 6 0 2.696879 0.867999 1.542726 5 6 0 2.519864 -0.503149 3.892682 6 6 0 3.703889 0.076388 3.434755 7 7 0 3.804559 0.747640 2.279159 8 6 0 1.376529 -0.388013 3.104316 9 1 0 0.432616 -0.822115 3.424218 10 1 0 -1.170257 -0.578664 0.045384 11 1 0 -0.088428 -1.546972 0.981597 12 8 0 0.049800 1.561837 0.418448 13 1 0 2.783267 1.428045 0.614189 14 1 0 4.617021 -0.000036 4.022767 15 1 0 2.496979 -1.030117 4.841902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.373412 0.000000 3 C 2.425512 1.502341 0.000000 4 C 3.580151 2.499136 1.402069 0.000000 5 C 4.323082 3.809338 2.402619 2.726476 0.000000 6 C 4.997105 4.230123 2.731070 2.284839 1.395519 7 N 4.730688 3.756527 2.415797 1.335580 2.412129 8 C 2.985774 2.553402 1.398260 2.399886 1.393554 9 H 2.814177 2.791305 2.161813 3.394611 2.162823 10 H 1.011519 2.037519 3.341152 4.391994 5.331453 11 H 1.009467 2.079828 2.594838 3.728926 4.045635 12 O 2.279362 1.222476 2.390888 2.958452 4.736632 13 H 3.844037 2.681965 2.154735 1.087794 3.814106 14 H 6.065664 5.317263 3.819412 3.254386 2.160581 15 H 5.053634 4.711089 3.398703 3.811478 1.085928 6 7 8 9 10 6 C 0.000000 7 N 1.340193 0.000000 8 C 2.396135 2.804625 0.000000 9 H 3.392439 3.891695 1.087085 0.000000 10 H 5.972791 5.612275 3.984913 3.747665 0.000000 11 H 4.799474 4.701517 2.827581 2.600635 1.727562 12 O 4.965585 4.268885 3.574354 3.855441 2.491879 13 H 3.260386 2.068361 3.387877 4.299424 4.469985 14 H 1.088764 2.063803 3.390408 4.306196 7.046061 15 H 2.158946 3.381987 2.164928 2.512904 6.054669 11 12 13 14 15 11 H 0.000000 12 O 3.162425 0.000000 13 H 4.151186 2.743730 0.000000 14 H 5.812312 6.024124 4.125588 0.000000 15 H 4.674764 5.681008 4.898784 2.495322 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8658723 1.1953246 0.9719313 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.8530940376 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.61D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.004276 -0.008476 -0.004663 Rot= 0.999996 0.002251 0.000696 0.001215 Ang= 0.30 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.983676058 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001808751 0.000748973 0.002364659 2 6 0.002205502 0.000173783 -0.002655027 3 6 0.000427596 -0.003516812 -0.001175657 4 6 -0.000764965 0.002631253 0.001447409 5 6 -0.000031354 -0.000007415 -0.000009583 6 6 0.000028118 0.000025930 -0.000035349 7 7 0.000029295 -0.000010203 0.000040772 8 6 0.000005285 0.000022603 -0.000007534 9 1 -0.000005534 0.000007674 0.000015039 10 1 -0.000031690 0.000001916 -0.000001712 11 1 -0.000001665 -0.000017517 0.000019447 12 8 -0.000066558 -0.000046697 0.000003867 13 1 0.000005356 -0.000021183 -0.000004278 14 1 0.000003504 0.000000636 -0.000000799 15 1 0.000005861 0.000007058 -0.000001252 ------------------------------------------------------------------- Cartesian Forces: Max 0.003516812 RMS 0.000999118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003291131 RMS 0.000605455 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 28 out of 73 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= -1.21D-04 DEPred=-1.25D-04 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 8.8882D-01 3.3875D-01 Trust test= 9.72D-01 RLast= 1.13D-01 DXMaxT set to 5.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00392 0.01098 0.01735 0.01834 0.02147 Eigenvalues --- 0.02418 0.02658 0.02780 0.03532 0.03774 Eigenvalues --- 0.03926 0.10981 0.12076 0.13474 0.15349 Eigenvalues --- 0.15909 0.16017 0.17050 0.21423 0.21620 Eigenvalues --- 0.22577 0.24038 0.25224 0.31904 0.34952 Eigenvalues --- 0.35139 0.35282 0.35356 0.37634 0.41808 Eigenvalues --- 0.44415 0.45800 0.46042 0.47261 0.49661 Eigenvalues --- 0.54986 0.58170 0.919751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.14995775D-07 EMin= 3.92057026D-03 Quartic linear search produced a step of -0.01751. Iteration 1 RMS(Cart)= 0.00066216 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000138 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59537 0.00003 -0.00003 0.00002 -0.00001 2.59536 R2 1.91149 0.00003 0.00000 0.00003 0.00002 1.91152 R3 1.90762 0.00002 0.00000 0.00003 0.00002 1.90764 R4 2.83901 0.00004 0.00003 0.00004 0.00007 2.83908 R5 2.31015 -0.00003 -0.00001 0.00000 -0.00001 2.31014 R6 2.64953 0.00000 -0.00001 0.00001 0.00001 2.64953 R7 2.64233 -0.00002 -0.00001 0.00002 0.00001 2.64234 R8 2.52388 0.00004 0.00000 0.00005 0.00005 2.52393 R9 2.05563 -0.00001 0.00001 -0.00002 -0.00002 2.05562 R10 2.63715 0.00002 0.00000 0.00003 0.00003 2.63718 R11 2.63344 -0.00002 0.00000 -0.00006 -0.00006 2.63338 R12 2.05211 0.00000 0.00000 -0.00001 -0.00001 2.05210 R13 2.53260 -0.00003 0.00000 -0.00006 -0.00006 2.53254 R14 2.05747 0.00000 0.00000 0.00000 0.00000 2.05747 R15 2.05429 0.00001 0.00000 0.00002 0.00002 2.05432 A1 2.03424 0.00000 0.00011 0.00011 0.00022 2.03445 A2 2.10861 0.00000 0.00007 0.00030 0.00038 2.10898 A3 2.05037 0.00000 0.00009 0.00024 0.00034 2.05071 A4 2.00601 0.00001 -0.00006 -0.00003 -0.00008 2.00593 A5 2.14177 -0.00004 0.00002 -0.00029 -0.00026 2.14151 A6 2.13522 0.00007 0.00003 0.00031 0.00035 2.13557 A7 2.07165 0.00011 0.00007 0.00059 0.00066 2.07231 A8 2.15230 -0.00008 -0.00007 -0.00047 -0.00054 2.15176 A9 2.05884 0.00000 0.00001 -0.00013 -0.00012 2.05872 A10 2.16171 0.00000 -0.00001 0.00007 0.00006 2.16178 A11 2.08256 0.00000 0.00003 -0.00001 0.00003 2.08259 A12 2.03891 0.00000 -0.00003 -0.00006 -0.00009 2.03882 A13 2.06708 0.00001 0.00000 0.00001 0.00002 2.06709 A14 2.10161 -0.00001 0.00000 -0.00003 -0.00003 2.10158 A15 2.11450 0.00000 0.00000 0.00001 0.00001 2.11451 A16 2.15877 0.00000 0.00000 -0.00005 -0.00005 2.15872 A17 2.10042 0.00000 0.00000 0.00002 0.00002 2.10044 A18 2.02399 0.00001 0.00000 0.00003 0.00003 2.02402 A19 2.04686 -0.00001 0.00000 0.00001 0.00001 2.04687 A20 2.07287 0.00000 0.00000 0.00009 0.00009 2.07296 A21 2.10068 0.00001 -0.00001 -0.00004 -0.00005 2.10064 A22 2.10938 -0.00001 0.00001 -0.00005 -0.00004 2.10934 D1 -3.00454 -0.00093 -0.00057 -0.00108 -0.00165 -3.00619 D2 0.11638 0.00091 0.00019 -0.00112 -0.00093 0.11545 D3 -0.31701 -0.00091 0.00014 0.00051 0.00065 -0.31636 D4 2.80390 0.00092 0.00090 0.00048 0.00138 2.80528 D5 2.35619 0.00329 0.00000 0.00000 0.00000 2.35619 D6 -0.75448 0.00213 -0.00045 0.00036 -0.00009 -0.75458 D7 -0.76481 0.00147 -0.00076 0.00005 -0.00071 -0.76552 D8 2.40770 0.00030 -0.00121 0.00040 -0.00080 2.40690 D9 -3.11302 -0.00055 -0.00023 0.00019 -0.00004 -3.11305 D10 0.03230 -0.00063 -0.00025 0.00003 -0.00022 0.03208 D11 -0.00067 0.00055 0.00019 -0.00015 0.00004 -0.00063 D12 -3.13854 0.00047 0.00017 -0.00031 -0.00014 -3.13868 D13 3.12901 0.00063 0.00027 -0.00046 -0.00018 3.12882 D14 -0.03659 0.00069 0.00035 -0.00042 -0.00007 -0.03666 D15 0.01812 -0.00053 -0.00017 -0.00012 -0.00029 0.01783 D16 3.13571 -0.00046 -0.00010 -0.00008 -0.00018 3.13553 D17 -0.01323 -0.00021 -0.00009 0.00026 0.00018 -0.01306 D18 3.12472 -0.00014 -0.00007 0.00043 0.00036 3.12508 D19 0.00739 0.00013 0.00005 -0.00014 -0.00009 0.00731 D20 -3.13498 -0.00003 0.00000 -0.00007 -0.00007 -3.13505 D21 -3.13432 0.00019 0.00005 -0.00012 -0.00007 -3.13439 D22 0.00650 0.00004 0.00000 -0.00005 -0.00006 0.00644 D23 -0.02125 0.00022 0.00006 0.00025 0.00031 -0.02095 D24 -3.13872 0.00015 -0.00001 0.00021 0.00020 -3.13852 D25 3.12046 0.00015 0.00006 0.00023 0.00029 3.12075 D26 0.00299 0.00009 -0.00001 0.00019 0.00018 0.00317 D27 0.00982 -0.00013 -0.00004 -0.00012 -0.00016 0.00966 D28 -3.13103 0.00001 0.00001 -0.00018 -0.00017 -3.13120 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.002299 0.001800 NO RMS Displacement 0.000662 0.001200 YES Predicted change in Energy=-1.453719D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.457366 -0.633964 0.761272 2 6 0 0.293067 0.497519 0.968264 3 6 0 1.456588 0.323606 1.902669 4 6 0 2.697398 0.868265 1.542745 5 6 0 2.519672 -0.503216 3.892390 6 6 0 3.703886 0.076347 3.434929 7 7 0 3.804866 0.747834 2.279534 8 6 0 1.376558 -0.387735 3.103807 9 1 0 0.432492 -0.821705 3.423480 10 1 0 -1.171100 -0.578958 0.046601 11 1 0 -0.088239 -1.547235 0.982019 12 8 0 0.048751 1.561739 0.418553 13 1 0 2.784223 1.428233 0.614211 14 1 0 4.616860 -0.000280 4.023162 15 1 0 2.496521 -1.030451 4.841453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.373408 0.000000 3 C 2.425479 1.502378 0.000000 4 C 3.580492 2.499658 1.402073 0.000000 5 C 4.322471 3.809167 2.402660 2.726423 0.000000 6 C 4.996899 4.230308 2.731173 2.284845 1.395537 7 N 4.730867 3.756970 2.415865 1.335607 2.412085 8 C 2.985193 2.553071 1.398265 2.399807 1.393524 9 H 2.813263 2.790677 2.161800 3.394549 2.162784 10 H 1.011532 2.037658 3.341311 4.392969 5.330819 11 H 1.009479 2.080049 2.595021 3.729454 4.044927 12 O 2.279194 1.222472 2.391146 2.959737 4.736775 13 H 3.844760 2.682805 2.154747 1.087785 3.814045 14 H 6.065413 5.317461 3.819517 3.254408 2.160611 15 H 5.052775 4.710785 3.398733 3.811424 1.085925 6 7 8 9 10 6 C 0.000000 7 N 1.340161 0.000000 8 C 2.396136 2.804572 0.000000 9 H 3.392439 3.891654 1.087098 0.000000 10 H 5.972912 5.613075 3.984174 3.746165 0.000000 11 H 4.799270 4.701825 2.827022 2.599671 1.727760 12 O 4.966380 4.270139 3.574089 3.854563 2.491781 13 H 3.260341 2.068322 3.387824 4.299401 4.471641 14 H 1.088765 2.063794 3.390411 4.306192 7.046161 15 H 2.158944 3.381937 2.164905 2.512855 6.053586 11 12 13 14 15 11 H 0.000000 12 O 3.162591 0.000000 13 H 4.152076 2.745708 0.000000 14 H 5.812019 6.025008 4.125549 0.000000 15 H 4.673680 5.680940 4.898722 2.495333 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8661570 1.1951614 0.9718653 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.8462246171 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.61D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.000143 -0.000001 -0.000200 Rot= 1.000000 -0.000039 0.000008 -0.000059 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.983676201 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001788356 0.000730100 0.002375731 2 6 0.002131400 0.000176607 -0.002642360 3 6 0.000431355 -0.003530101 -0.001159899 4 6 -0.000784177 0.002628971 0.001412104 5 6 -0.000005992 0.000002098 0.000005977 6 6 0.000009706 0.000013859 -0.000020782 7 7 0.000011409 -0.000007791 0.000011471 8 6 -0.000005514 0.000001341 0.000003225 9 1 0.000004111 0.000007189 0.000010639 10 1 -0.000002698 -0.000004777 0.000003245 11 1 -0.000008398 0.000000783 0.000004927 12 8 0.000000953 -0.000022188 0.000002632 13 1 0.000001037 -0.000007877 -0.000009625 14 1 0.000002565 0.000001781 -0.000000595 15 1 0.000002600 0.000010004 0.000003310 ------------------------------------------------------------------- Cartesian Forces: Max 0.003530101 RMS 0.000993839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003270991 RMS 0.000601203 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 28 out of 73 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= -1.44D-07 DEPred=-1.45D-07 R= 9.87D-01 Trust test= 9.87D-01 RLast= 3.01D-03 DXMaxT set to 5.28D-01 ITU= 0 1 0 Eigenvalues --- 0.00416 0.01090 0.01749 0.01840 0.02128 Eigenvalues --- 0.02419 0.02655 0.02780 0.03532 0.03774 Eigenvalues --- 0.03948 0.10975 0.12007 0.13505 0.15602 Eigenvalues --- 0.15889 0.16029 0.16765 0.20647 0.21634 Eigenvalues --- 0.22646 0.24026 0.25221 0.31867 0.34957 Eigenvalues --- 0.35144 0.35285 0.35362 0.37593 0.41911 Eigenvalues --- 0.44494 0.45762 0.46316 0.47186 0.49629 Eigenvalues --- 0.54300 0.58187 0.917551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.46299473D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99005 0.00995 Iteration 1 RMS(Cart)= 0.00011826 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59536 0.00001 0.00000 0.00006 0.00006 2.59542 R2 1.91152 0.00000 0.00000 0.00001 0.00001 1.91153 R3 1.90764 -0.00001 0.00000 0.00000 0.00000 1.90764 R4 2.83908 0.00001 0.00000 0.00002 0.00002 2.83910 R5 2.31014 -0.00002 0.00000 -0.00003 -0.00003 2.31011 R6 2.64953 -0.00003 0.00000 -0.00006 -0.00006 2.64948 R7 2.64234 0.00000 0.00000 0.00002 0.00002 2.64236 R8 2.52393 0.00002 0.00000 0.00003 0.00003 2.52397 R9 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R10 2.63718 0.00001 0.00000 0.00003 0.00003 2.63721 R11 2.63338 0.00000 0.00000 -0.00002 -0.00001 2.63336 R12 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 R13 2.53254 0.00000 0.00000 -0.00003 -0.00003 2.53251 R14 2.05747 0.00000 0.00000 0.00001 0.00001 2.05747 R15 2.05432 0.00000 0.00000 0.00000 0.00000 2.05431 A1 2.03445 0.00000 0.00000 -0.00014 -0.00015 2.03431 A2 2.10898 0.00001 0.00000 -0.00009 -0.00009 2.10889 A3 2.05071 0.00000 0.00000 -0.00012 -0.00013 2.05059 A4 2.00593 0.00001 0.00000 -0.00003 -0.00003 2.00590 A5 2.14151 0.00003 0.00000 -0.00002 -0.00001 2.14149 A6 2.13557 -0.00001 0.00000 0.00005 0.00004 2.13561 A7 2.07231 0.00000 -0.00001 0.00003 0.00002 2.07232 A8 2.15176 0.00000 0.00001 -0.00004 -0.00003 2.15173 A9 2.05872 0.00003 0.00000 0.00001 0.00002 2.05874 A10 2.16178 -0.00002 0.00000 0.00000 0.00000 2.16177 A11 2.08259 0.00001 0.00000 0.00002 0.00002 2.08260 A12 2.03882 0.00001 0.00000 -0.00002 -0.00001 2.03880 A13 2.06709 0.00000 0.00000 0.00000 0.00000 2.06709 A14 2.10158 0.00000 0.00000 0.00000 0.00000 2.10159 A15 2.11451 0.00000 0.00000 0.00000 0.00000 2.11451 A16 2.15872 0.00001 0.00000 0.00000 0.00000 2.15872 A17 2.10044 -0.00001 0.00000 -0.00003 -0.00003 2.10041 A18 2.02402 0.00000 0.00000 0.00003 0.00003 2.02405 A19 2.04687 0.00000 0.00000 0.00000 0.00000 2.04687 A20 2.07296 -0.00001 0.00000 -0.00001 -0.00001 2.07295 A21 2.10064 0.00002 0.00000 0.00003 0.00003 2.10067 A22 2.10934 0.00000 0.00000 -0.00002 -0.00002 2.10932 D1 -3.00619 -0.00089 0.00002 0.00033 0.00034 -3.00584 D2 0.11545 0.00090 0.00001 0.00042 0.00043 0.11588 D3 -0.31636 -0.00090 -0.00001 -0.00055 -0.00056 -0.31692 D4 2.80528 0.00090 -0.00001 -0.00046 -0.00048 2.80480 D5 2.35619 0.00327 0.00000 0.00000 0.00000 2.35620 D6 -0.75458 0.00211 0.00000 -0.00005 -0.00005 -0.75463 D7 -0.76552 0.00148 0.00001 -0.00009 -0.00008 -0.76560 D8 2.40690 0.00032 0.00001 -0.00014 -0.00013 2.40676 D9 -3.11305 -0.00055 0.00000 -0.00005 -0.00005 -3.11310 D10 0.03208 -0.00062 0.00000 -0.00006 -0.00005 0.03202 D11 -0.00063 0.00055 0.00000 0.00000 0.00000 -0.00063 D12 -3.13868 0.00048 0.00000 -0.00001 -0.00001 -3.13869 D13 3.12882 0.00063 0.00000 0.00002 0.00003 3.12885 D14 -0.03666 0.00069 0.00000 0.00001 0.00001 -0.03665 D15 0.01783 -0.00052 0.00000 -0.00003 -0.00002 0.01780 D16 3.13553 -0.00046 0.00000 -0.00004 -0.00004 3.13549 D17 -0.01306 -0.00022 0.00000 0.00002 0.00002 -0.01304 D18 3.12508 -0.00015 0.00000 0.00003 0.00002 3.12510 D19 0.00731 0.00013 0.00000 -0.00002 -0.00002 0.00729 D20 -3.13505 -0.00002 0.00000 -0.00002 -0.00002 -3.13507 D21 -3.13439 0.00019 0.00000 -0.00001 -0.00001 -3.13439 D22 0.00644 0.00004 0.00000 -0.00001 -0.00001 0.00643 D23 -0.02095 0.00021 0.00000 0.00004 0.00003 -0.02091 D24 -3.13852 0.00015 0.00000 0.00005 0.00005 -3.13847 D25 3.12075 0.00015 0.00000 0.00003 0.00002 3.12077 D26 0.00317 0.00009 0.00000 0.00004 0.00004 0.00321 D27 0.00966 -0.00013 0.00000 -0.00001 -0.00001 0.00965 D28 -3.13120 0.00002 0.00000 -0.00001 -0.00001 -3.13120 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000558 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-1.124725D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3734 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0115 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0095 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5024 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2225 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4021 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3983 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3356 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0878 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3955 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3935 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3402 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0871 -DE/DX = 0.0 ! ! A1 A(2,1,10) 116.5656 -DE/DX = 0.0 ! ! A2 A(2,1,11) 120.8358 -DE/DX = 0.0 ! ! A3 A(10,1,11) 117.4971 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.9314 -DE/DX = 0.0 ! ! A5 A(1,2,12) 122.6992 -DE/DX = 0.0 ! ! A6 A(3,2,12) 122.3591 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.7344 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.2869 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.9561 -DE/DX = 0.0 ! ! A10 A(3,4,7) 123.8606 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.3234 -DE/DX = 0.0 ! ! A12 A(7,4,13) 116.8157 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.4356 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.4119 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.1524 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.6854 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.3466 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.968 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.2772 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.7717 -DE/DX = 0.0 ! ! A21 A(3,8,9) 120.3576 -DE/DX = 0.0 ! ! A22 A(5,8,9) 120.8564 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -172.2419 -DE/DX = -0.0009 ! ! D2 D(10,1,2,12) 6.6147 -DE/DX = 0.0009 ! ! D3 D(11,1,2,3) -18.1261 -DE/DX = -0.0009 ! ! D4 D(11,1,2,12) 160.7305 -DE/DX = 0.0009 ! ! D5 D(1,2,3,4) 135.0 -DE/DX = 0.0033 ! ! D6 D(1,2,3,8) -43.234 -DE/DX = 0.0021 ! ! D7 D(12,2,3,4) -43.861 -DE/DX = 0.0015 ! ! D8 D(12,2,3,8) 137.905 -DE/DX = 0.0003 ! ! D9 D(2,3,4,7) -178.3649 -DE/DX = -0.0006 ! ! D10 D(2,3,4,13) 1.838 -DE/DX = -0.0006 ! ! D11 D(8,3,4,7) -0.0361 -DE/DX = 0.0005 ! ! D12 D(8,3,4,13) -179.8332 -DE/DX = 0.0005 ! ! D13 D(2,3,8,5) 179.2684 -DE/DX = 0.0006 ! ! D14 D(2,3,8,9) -2.1005 -DE/DX = 0.0007 ! ! D15 D(4,3,8,5) 1.0215 -DE/DX = -0.0005 ! ! D16 D(4,3,8,9) 179.6526 -DE/DX = -0.0005 ! ! D17 D(3,4,7,6) -0.7481 -DE/DX = -0.0002 ! ! D18 D(13,4,7,6) 179.0537 -DE/DX = -0.0001 ! ! D19 D(8,5,6,7) 0.4186 -DE/DX = 0.0001 ! ! D20 D(8,5,6,14) -179.6253 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) -179.5871 -DE/DX = 0.0002 ! ! D22 D(15,5,6,14) 0.369 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) -1.2001 -DE/DX = 0.0002 ! ! D24 D(6,5,8,9) -179.8241 -DE/DX = 0.0002 ! ! D25 D(15,5,8,3) 178.8057 -DE/DX = 0.0001 ! ! D26 D(15,5,8,9) 0.1817 -DE/DX = 0.0001 ! ! D27 D(5,6,7,4) 0.5535 -DE/DX = -0.0001 ! ! D28 D(14,6,7,4) -179.4043 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01496962 RMS(Int)= 0.00798843 Iteration 2 RMS(Cart)= 0.00018549 RMS(Int)= 0.00798762 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00798762 Iteration 1 RMS(Cart)= 0.00814110 RMS(Int)= 0.00434985 Iteration 2 RMS(Cart)= 0.00443089 RMS(Int)= 0.00485934 Iteration 3 RMS(Cart)= 0.00241213 RMS(Int)= 0.00548775 Iteration 4 RMS(Cart)= 0.00131330 RMS(Int)= 0.00590142 Iteration 5 RMS(Cart)= 0.00071508 RMS(Int)= 0.00614323 Iteration 6 RMS(Cart)= 0.00038937 RMS(Int)= 0.00627919 Iteration 7 RMS(Cart)= 0.00021201 RMS(Int)= 0.00635440 Iteration 8 RMS(Cart)= 0.00011545 RMS(Int)= 0.00639569 Iteration 9 RMS(Cart)= 0.00006286 RMS(Int)= 0.00641828 Iteration 10 RMS(Cart)= 0.00003423 RMS(Int)= 0.00643060 Iteration 11 RMS(Cart)= 0.00001864 RMS(Int)= 0.00643732 Iteration 12 RMS(Cart)= 0.00001015 RMS(Int)= 0.00644098 Iteration 13 RMS(Cart)= 0.00000553 RMS(Int)= 0.00644297 Iteration 14 RMS(Cart)= 0.00000301 RMS(Int)= 0.00644406 Iteration 15 RMS(Cart)= 0.00000164 RMS(Int)= 0.00644465 Iteration 16 RMS(Cart)= 0.00000089 RMS(Int)= 0.00644497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.478798 -0.625570 0.783543 2 6 0 0.314730 0.484372 0.941920 3 6 0 1.473694 0.305324 1.881024 4 6 0 2.708136 0.879127 1.545401 5 6 0 2.520578 -0.510698 3.883577 6 6 0 3.702070 0.088778 3.444901 7 7 0 3.807464 0.771182 2.296268 8 6 0 1.386363 -0.407828 3.080532 9 1 0 0.443755 -0.854234 3.387152 10 1 0 -1.205798 -0.565544 0.082748 11 1 0 -0.136291 -1.544791 1.022004 12 8 0 0.080819 1.547815 0.386229 13 1 0 2.797066 1.451129 0.624420 14 1 0 4.608065 0.022931 4.045135 15 1 0 2.492323 -1.041994 4.830237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.373588 0.000000 3 C 2.425542 1.502389 0.000000 4 C 3.605703 2.499683 1.402049 0.000000 5 C 4.315051 3.809105 2.402515 2.726511 0.000000 6 C 5.007273 4.230305 2.730983 2.284876 1.395612 7 N 4.755134 3.757088 2.415768 1.335656 2.412228 8 C 2.966883 2.553053 1.398225 2.399993 1.393523 9 H 2.771673 2.790641 2.161891 3.394704 2.162787 10 H 1.011556 2.037770 3.342437 4.421008 5.323081 11 H 1.009526 2.080226 2.598633 3.773605 4.039419 12 O 2.279174 1.222464 2.391296 2.948495 4.735119 13 H 3.881918 2.682800 2.154817 1.087796 3.814094 14 H 6.077394 5.317481 3.819347 3.254455 2.160663 15 H 5.037529 4.710702 3.398637 3.811487 1.085928 6 7 8 9 10 6 C 0.000000 7 N 1.340202 0.000000 8 C 2.396222 2.804793 0.000000 9 H 3.392525 3.891857 1.087109 0.000000 10 H 5.984930 5.640861 3.966218 3.704518 0.000000 11 H 4.824106 4.747704 2.801553 2.531255 1.727707 12 O 4.959610 4.259025 3.576067 3.860972 2.492743 13 H 3.260390 2.068407 3.387962 4.299472 4.514786 14 H 1.088781 2.063826 3.390483 4.306256 7.060299 15 H 2.159002 3.382042 2.164898 2.512843 6.036701 11 12 13 14 15 11 H 0.000000 12 O 3.164737 0.000000 13 H 4.211673 2.728384 0.000000 14 H 5.840034 6.017378 4.125623 0.000000 15 H 4.654574 5.680816 4.898717 2.495359 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8684044 1.1999153 0.9675677 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.8768625590 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 off. 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-13362/138611/Gau-16077.chk" B after Tr= 0.025519 -0.013980 -0.019451 Rot= 0.999997 0.001414 0.001787 -0.000126 Ang= 0.26 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.984144306 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000903903 0.000514129 0.000927875 2 6 -0.001273166 0.000701031 0.002130864 3 6 0.000836490 -0.001696311 -0.001821618 4 6 -0.000414323 0.001712337 0.001197924 5 6 0.000018095 0.000007816 -0.000029029 6 6 -0.000094972 0.000090932 0.000034476 7 7 0.000014912 0.000172573 0.000011280 8 6 0.000229174 -0.000643622 -0.000311131 9 1 0.000071618 0.000047927 0.000077112 10 1 0.000023326 -0.000074740 0.000023637 11 1 0.000099988 -0.000050941 -0.000421127 12 8 0.001456128 -0.000644820 -0.001793742 13 1 -0.000057636 -0.000119128 -0.000009214 14 1 0.000010601 -0.000063154 -0.000032436 15 1 -0.000016333 0.000045970 0.000015128 ------------------------------------------------------------------- Cartesian Forces: Max 0.002130864 RMS 0.000769299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002204741 RMS 0.000450514 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 29 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00416 0.01087 0.01749 0.01839 0.02128 Eigenvalues --- 0.02418 0.02655 0.02780 0.03532 0.03774 Eigenvalues --- 0.03943 0.10976 0.12007 0.13507 0.15607 Eigenvalues --- 0.15886 0.16030 0.16777 0.20653 0.21632 Eigenvalues --- 0.22643 0.24033 0.25220 0.31852 0.34957 Eigenvalues --- 0.35142 0.35285 0.35362 0.37594 0.41910 Eigenvalues --- 0.44494 0.45756 0.46317 0.47184 0.49636 Eigenvalues --- 0.54298 0.58188 0.917571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.29583113D-04 EMin= 4.16238522D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01546098 RMS(Int)= 0.00031516 Iteration 2 RMS(Cart)= 0.00032254 RMS(Int)= 0.00006579 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006579 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59570 0.00006 0.00000 0.00071 0.00071 2.59641 R2 1.91156 -0.00004 0.00000 -0.00002 -0.00002 1.91155 R3 1.90773 -0.00002 0.00000 0.00026 0.00026 1.90798 R4 2.83910 -0.00002 0.00000 -0.00173 -0.00173 2.83737 R5 2.31012 -0.00002 0.00000 0.00074 0.00074 2.31086 R6 2.64949 0.00001 0.00000 0.00111 0.00111 2.65060 R7 2.64226 0.00008 0.00000 0.00008 0.00009 2.64235 R8 2.52402 -0.00004 0.00000 -0.00064 -0.00064 2.52339 R9 2.05564 -0.00006 0.00000 -0.00038 -0.00038 2.05526 R10 2.63732 -0.00005 0.00000 -0.00037 -0.00037 2.63695 R11 2.63338 -0.00004 0.00000 -0.00002 -0.00002 2.63336 R12 2.05211 -0.00001 0.00000 -0.00004 -0.00004 2.05207 R13 2.53261 -0.00002 0.00000 0.00039 0.00038 2.53299 R14 2.05750 0.00000 0.00000 -0.00008 -0.00008 2.05741 R15 2.05434 -0.00006 0.00000 0.00001 0.00001 2.05435 A1 2.03434 0.00001 0.00000 -0.00398 -0.00408 2.03027 A2 2.10894 -0.00002 0.00000 -0.00266 -0.00275 2.10618 A3 2.05050 -0.00012 0.00000 -0.00350 -0.00360 2.04689 A4 2.00581 0.00072 0.00000 0.00425 0.00398 2.00978 A5 2.14123 -0.00024 0.00000 -0.00083 -0.00110 2.14012 A6 2.13580 -0.00046 0.00000 -0.00234 -0.00261 2.13318 A7 2.07235 0.00000 0.00000 -0.00351 -0.00360 2.06875 A8 2.15177 0.00014 0.00000 0.00428 0.00419 2.15597 A9 2.05906 -0.00014 0.00000 -0.00077 -0.00082 2.05823 A10 2.16159 0.00015 0.00000 0.00049 0.00051 2.16210 A11 2.08272 -0.00015 0.00000 -0.00199 -0.00200 2.08072 A12 2.03887 0.00000 0.00000 0.00150 0.00149 2.04036 A13 2.06712 0.00004 0.00000 -0.00001 -0.00001 2.06711 A14 2.10157 -0.00001 0.00000 0.00006 0.00006 2.10163 A15 2.11449 -0.00003 0.00000 -0.00006 -0.00005 2.11444 A16 2.15878 0.00002 0.00000 0.00010 0.00009 2.15887 A17 2.10040 -0.00002 0.00000 0.00024 0.00024 2.10064 A18 2.02400 0.00000 0.00000 -0.00033 -0.00032 2.02367 A19 2.04681 -0.00009 0.00000 -0.00016 -0.00016 2.04665 A20 2.07280 0.00002 0.00000 0.00040 0.00041 2.07322 A21 2.10083 0.00007 0.00000 0.00018 0.00017 2.10101 A22 2.10933 -0.00009 0.00000 -0.00066 -0.00067 2.10866 D1 -3.02978 0.00030 0.00000 0.02515 0.02514 -3.00464 D2 0.13984 -0.00030 0.00000 -0.01724 -0.01727 0.12256 D3 -0.34090 -0.00004 0.00000 0.00008 0.00011 -0.34079 D4 2.82872 -0.00064 0.00000 -0.04231 -0.04230 2.78642 D5 2.44346 0.00161 0.00000 0.00000 0.00000 2.44346 D6 -0.69836 0.00094 0.00000 0.02368 0.02370 -0.67466 D7 -0.72606 0.00220 0.00000 0.04227 0.04226 -0.68380 D8 2.41530 0.00154 0.00000 0.06596 0.06595 2.48126 D9 -3.12785 -0.00041 0.00000 0.01204 0.01199 -3.11586 D10 0.01541 -0.00042 0.00000 0.01299 0.01295 0.02836 D11 0.01395 0.00022 0.00000 -0.01037 -0.01037 0.00359 D12 -3.12597 0.00021 0.00000 -0.00943 -0.00941 -3.13537 D13 -3.13748 0.00043 0.00000 -0.01443 -0.01448 3.13123 D14 -0.01813 0.00039 0.00000 -0.01835 -0.01839 -0.03652 D15 0.00389 -0.00023 0.00000 0.00908 0.00908 0.01297 D16 3.12323 -0.00027 0.00000 0.00517 0.00517 3.12841 D17 -0.01884 -0.00007 0.00000 0.00481 0.00480 -0.01404 D18 3.12112 -0.00006 0.00000 0.00389 0.00386 3.12498 D19 0.01070 0.00005 0.00000 -0.00266 -0.00266 0.00804 D20 -3.13572 0.00002 0.00000 0.00018 0.00018 -3.13554 D21 -3.12926 0.00011 0.00000 -0.00253 -0.00254 -3.13179 D22 0.00750 0.00008 0.00000 0.00031 0.00031 0.00781 D23 -0.01526 0.00010 0.00000 -0.00309 -0.00310 -0.01836 D24 -3.13449 0.00014 0.00000 0.00083 0.00081 -3.13368 D25 3.12469 0.00004 0.00000 -0.00323 -0.00323 3.12146 D26 0.00546 0.00008 0.00000 0.00070 0.00069 0.00615 D27 0.00619 -0.00007 0.00000 0.00189 0.00190 0.00809 D28 -3.13076 -0.00004 0.00000 -0.00083 -0.00083 -3.13160 Item Value Threshold Converged? Maximum Force 0.001477 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.069792 0.001800 NO RMS Displacement 0.015460 0.001200 NO Predicted change in Energy=-1.160423D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.486330 -0.621192 0.791805 2 6 0 0.311058 0.486885 0.947073 3 6 0 1.465545 0.315041 1.891555 4 6 0 2.700351 0.886738 1.551242 5 6 0 2.523713 -0.516118 3.882310 6 6 0 3.702242 0.088107 3.442807 7 7 0 3.802577 0.776157 2.296859 8 6 0 1.385953 -0.409521 3.084801 9 1 0 0.445462 -0.859090 3.393311 10 1 0 -1.193715 -0.567343 0.070740 11 1 0 -0.146270 -1.539217 1.038795 12 8 0 0.107977 1.534163 0.349297 13 1 0 2.784395 1.459654 0.630606 14 1 0 4.611016 0.019569 4.038442 15 1 0 2.500202 -1.053833 4.825446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.373962 0.000000 3 C 2.428127 1.501471 0.000000 4 C 3.606319 2.496722 1.402639 0.000000 5 C 4.315394 3.810180 2.402842 2.726368 0.000000 6 C 5.007500 4.229402 2.731427 2.284648 1.395414 7 N 4.755260 3.754504 2.416323 1.335318 2.412285 8 C 2.967841 2.555156 1.398271 2.399945 1.393515 9 H 2.773566 2.795316 2.162042 3.394946 2.162378 10 H 1.011547 2.035608 3.341502 4.412481 5.324469 11 H 1.009661 2.079098 2.600657 3.775064 4.032508 12 O 2.279160 1.222854 2.389103 2.929887 4.745695 13 H 3.879890 2.676532 2.153948 1.087597 3.813818 14 H 6.077349 5.316444 3.819740 3.254042 2.160595 15 H 5.037541 4.712530 3.398830 3.811337 1.085907 6 7 8 9 10 6 C 0.000000 7 N 1.340402 0.000000 8 C 2.396038 2.804774 0.000000 9 H 3.392087 3.891845 1.087113 0.000000 10 H 5.980874 5.632364 3.970411 3.716382 0.000000 11 H 4.820633 4.747322 2.794648 2.521202 1.725924 12 O 4.957785 4.244719 3.590838 3.886847 2.487634 13 H 3.260684 2.068879 3.387112 4.298804 4.499725 14 H 1.088737 2.063761 3.390366 4.305819 7.055638 15 H 2.158846 3.382129 2.164840 2.512149 6.040607 11 12 13 14 15 11 H 0.000000 12 O 3.160018 0.000000 13 H 4.212913 2.692192 0.000000 14 H 5.836048 6.015077 4.125983 0.000000 15 H 4.645227 5.697050 4.898475 2.495416 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8675139 1.2032812 0.9658977 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.9378410480 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.59D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.006210 -0.008620 -0.005948 Rot= 0.999997 0.002077 0.000829 0.001025 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.984256375 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001523798 0.000661666 0.002147707 2 6 0.001855307 0.000203311 -0.002360398 3 6 0.000756969 -0.002820336 -0.001113481 4 6 -0.001034166 0.002108678 0.001239792 5 6 -0.000092781 -0.000052695 0.000031305 6 6 0.000075592 0.000123050 -0.000154699 7 7 0.000093568 -0.000041470 0.000168799 8 6 -0.000039170 0.000000704 -0.000012054 9 1 0.000025321 0.000005610 0.000073542 10 1 0.000020312 0.000000803 -0.000049760 11 1 -0.000047553 0.000037819 -0.000057200 12 8 -0.000107064 -0.000188818 0.000071507 13 1 0.000012273 -0.000013311 -0.000024247 14 1 0.000000135 -0.000019403 0.000038906 15 1 0.000005054 -0.000005607 0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.002820336 RMS 0.000861735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002793564 RMS 0.000517392 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 29 out of 73 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= -1.12D-04 DEPred=-1.16D-04 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 8.8882D-01 3.1124D-01 Trust test= 9.66D-01 RLast= 1.04D-01 DXMaxT set to 5.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00410 0.01121 0.01751 0.01834 0.02130 Eigenvalues --- 0.02416 0.02653 0.02780 0.03528 0.03774 Eigenvalues --- 0.04014 0.10975 0.12005 0.13505 0.15604 Eigenvalues --- 0.15893 0.16033 0.16765 0.20812 0.21636 Eigenvalues --- 0.22646 0.24027 0.25220 0.31855 0.34958 Eigenvalues --- 0.35142 0.35285 0.35362 0.37595 0.41926 Eigenvalues --- 0.44494 0.45757 0.46317 0.47179 0.49630 Eigenvalues --- 0.54297 0.58193 0.917541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.26620903D-06 EMin= 4.09847508D-03 Quartic linear search produced a step of -0.02493. Iteration 1 RMS(Cart)= 0.00217882 RMS(Int)= 0.00001446 Iteration 2 RMS(Cart)= 0.00001093 RMS(Int)= 0.00000861 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000861 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59641 0.00009 -0.00002 0.00077 0.00075 2.59716 R2 1.91155 0.00002 0.00000 0.00021 0.00021 1.91175 R3 1.90798 -0.00007 -0.00001 0.00007 0.00006 1.90804 R4 2.83737 0.00009 0.00004 0.00011 0.00015 2.83752 R5 2.31086 -0.00018 -0.00002 -0.00025 -0.00027 2.31059 R6 2.65060 -0.00025 -0.00003 -0.00057 -0.00059 2.65001 R7 2.64235 0.00006 0.00000 0.00024 0.00023 2.64258 R8 2.52339 0.00016 0.00002 0.00033 0.00035 2.52373 R9 2.05526 0.00001 0.00001 0.00002 0.00003 2.05529 R10 2.63695 0.00006 0.00001 0.00026 0.00027 2.63722 R11 2.63336 -0.00005 0.00000 -0.00024 -0.00024 2.63312 R12 2.05207 0.00001 0.00000 0.00001 0.00001 2.05208 R13 2.53299 -0.00009 -0.00001 -0.00030 -0.00031 2.53268 R14 2.05741 0.00002 0.00000 0.00007 0.00007 2.05748 R15 2.05435 0.00000 0.00000 -0.00001 -0.00002 2.05433 A1 2.03027 -0.00007 0.00010 -0.00286 -0.00279 2.02747 A2 2.10618 0.00006 0.00007 -0.00194 -0.00191 2.10428 A3 2.04689 -0.00002 0.00009 -0.00239 -0.00234 2.04455 A4 2.00978 -0.00008 -0.00010 -0.00043 -0.00052 2.00926 A5 2.14012 -0.00008 0.00003 -0.00057 -0.00054 2.13958 A6 2.13318 0.00018 0.00007 0.00102 0.00109 2.13427 A7 2.06875 0.00009 0.00009 0.00080 0.00089 2.06965 A8 2.15597 -0.00011 -0.00010 -0.00078 -0.00088 2.15508 A9 2.05823 0.00003 0.00002 -0.00002 0.00000 2.05823 A10 2.16210 -0.00001 -0.00001 0.00007 0.00005 2.16215 A11 2.08072 0.00001 0.00005 0.00014 0.00019 2.08092 A12 2.04036 -0.00001 -0.00004 -0.00021 -0.00025 2.04012 A13 2.06711 -0.00002 0.00000 -0.00004 -0.00004 2.06707 A14 2.10163 0.00001 0.00000 0.00000 -0.00001 2.10162 A15 2.11444 0.00001 0.00000 0.00004 0.00005 2.11449 A16 2.15887 -0.00001 0.00000 -0.00003 -0.00003 2.15884 A17 2.10064 -0.00004 -0.00001 -0.00026 -0.00026 2.10037 A18 2.02367 0.00005 0.00001 0.00029 0.00030 2.02397 A19 2.04665 0.00000 0.00000 -0.00001 0.00000 2.04665 A20 2.07322 0.00000 -0.00001 0.00005 0.00004 2.07326 A21 2.10101 0.00007 0.00000 0.00024 0.00024 2.10124 A22 2.10866 -0.00007 0.00002 -0.00029 -0.00028 2.10838 D1 -3.00464 -0.00075 -0.00063 0.00608 0.00544 -2.99920 D2 0.12256 0.00082 0.00043 0.00716 0.00758 0.13015 D3 -0.34079 -0.00081 0.00000 -0.01064 -0.01064 -0.35142 D4 2.78642 0.00076 0.00105 -0.00956 -0.00850 2.77792 D5 2.44346 0.00279 0.00000 0.00000 0.00000 2.44346 D6 -0.67466 0.00179 -0.00059 0.00025 -0.00034 -0.67500 D7 -0.68380 0.00123 -0.00105 -0.00106 -0.00212 -0.68592 D8 2.48126 0.00024 -0.00164 -0.00081 -0.00246 2.47880 D9 -3.11586 -0.00048 -0.00030 -0.00014 -0.00044 -3.11630 D10 0.02836 -0.00054 -0.00032 -0.00039 -0.00071 0.02765 D11 0.00359 0.00046 0.00026 -0.00039 -0.00013 0.00346 D12 -3.13537 0.00040 0.00023 -0.00064 -0.00040 -3.13578 D13 3.13123 0.00054 0.00036 -0.00047 -0.00011 3.13112 D14 -0.03652 0.00059 0.00046 -0.00069 -0.00023 -0.03675 D15 0.01297 -0.00045 -0.00023 -0.00024 -0.00046 0.01251 D16 3.12841 -0.00041 -0.00013 -0.00045 -0.00058 3.12783 D17 -0.01404 -0.00017 -0.00012 0.00056 0.00044 -0.01360 D18 3.12498 -0.00011 -0.00010 0.00080 0.00070 3.12568 D19 0.00804 0.00010 0.00007 -0.00050 -0.00043 0.00761 D20 -3.13554 -0.00003 0.00000 -0.00031 -0.00031 -3.13585 D21 -3.13179 0.00016 0.00006 -0.00033 -0.00026 -3.13206 D22 0.00781 0.00003 -0.00001 -0.00014 -0.00015 0.00766 D23 -0.01836 0.00020 0.00008 0.00065 0.00072 -0.01764 D24 -3.13368 0.00015 -0.00002 0.00085 0.00083 -3.13285 D25 3.12146 0.00013 0.00008 0.00047 0.00056 3.12202 D26 0.00615 0.00008 -0.00002 0.00068 0.00067 0.00681 D27 0.00809 -0.00012 -0.00005 -0.00010 -0.00015 0.00794 D28 -3.13160 0.00001 0.00002 -0.00028 -0.00026 -3.13186 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.009456 0.001800 NO RMS Displacement 0.002180 0.001200 NO Predicted change in Energy=-1.197398D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.487528 -0.621383 0.794509 2 6 0 0.310178 0.487205 0.948014 3 6 0 1.465586 0.315478 1.891518 4 6 0 2.700462 0.886040 1.550848 5 6 0 2.523399 -0.515813 3.882436 6 6 0 3.702313 0.087744 3.442593 7 7 0 3.802834 0.775295 2.296555 8 6 0 1.385618 -0.408424 3.085285 9 1 0 0.444851 -0.856832 3.394611 10 1 0 -1.191747 -0.567412 0.070208 11 1 0 -0.142240 -1.539534 1.033791 12 8 0 0.104555 1.534277 0.351038 13 1 0 2.785100 1.458110 0.629724 14 1 0 4.611023 0.018681 4.038329 15 1 0 2.499773 -1.053433 4.825628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.374359 0.000000 3 C 2.428125 1.501552 0.000000 4 C 3.606612 2.497186 1.402325 0.000000 5 C 4.314177 3.809885 2.402867 2.726324 0.000000 6 C 5.006993 4.229548 2.731418 2.284662 1.395558 7 N 4.755424 3.755024 2.416240 1.335503 2.412246 8 C 2.966763 2.554731 1.398395 2.399781 1.393387 9 H 2.772237 2.794711 2.162291 3.394827 2.162090 10 H 1.011657 2.034339 3.340372 4.410681 5.323350 11 H 1.009694 2.078391 2.600360 3.772494 4.033412 12 O 2.279056 1.222711 2.389760 2.932318 4.745993 13 H 3.880920 2.677537 2.153799 1.087611 3.813790 14 H 6.076781 5.316656 3.819773 3.254246 2.160593 15 H 5.035926 4.712089 3.398891 3.811301 1.085912 6 7 8 9 10 6 C 0.000000 7 N 1.340236 0.000000 8 C 2.396023 2.804678 0.000000 9 H 3.391989 3.891738 1.087105 0.000000 10 H 5.979468 5.630748 3.969733 3.716702 0.000000 11 H 4.819850 4.745168 2.796854 2.526703 1.724813 12 O 4.959237 4.247159 3.590448 3.885427 2.485228 13 H 3.260585 2.068899 3.387075 4.298875 4.497901 14 H 1.088772 2.063834 3.390273 4.305565 7.054193 15 H 2.158976 3.382074 2.164756 2.511805 6.039665 11 12 13 14 15 11 H 0.000000 12 O 3.158381 0.000000 13 H 4.209330 2.696069 0.000000 14 H 5.835135 6.016760 4.126080 0.000000 15 H 4.646994 5.696953 4.898456 2.495325 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8680259 1.2029381 0.9659005 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.9292371721 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.59D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.002844 0.000022 0.002393 Rot= 1.000000 0.000036 -0.000231 0.000047 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.984257294 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001501921 0.000664839 0.001925879 2 6 0.001760140 0.000077055 -0.002186685 3 6 0.000547248 -0.002842605 -0.001036584 4 6 -0.000817538 0.002178306 0.001195874 5 6 -0.000001144 0.000002914 0.000027194 6 6 0.000021685 0.000028256 -0.000054550 7 7 0.000043235 -0.000012139 0.000051217 8 6 -0.000062087 -0.000026426 0.000008215 9 1 0.000016648 0.000000501 0.000007732 10 1 -0.000040315 -0.000004642 0.000005147 11 1 -0.000013084 -0.000014218 0.000028375 12 8 0.000040152 -0.000068798 0.000031292 13 1 0.000005729 0.000006038 -0.000014369 14 1 -0.000000463 0.000002754 0.000008126 15 1 0.000001714 0.000008163 0.000003140 ------------------------------------------------------------------- Cartesian Forces: Max 0.002842605 RMS 0.000824830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002777629 RMS 0.000511204 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 29 out of 73 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= -9.19D-07 DEPred=-1.20D-06 R= 7.67D-01 TightC=F SS= 1.41D+00 RLast= 1.76D-02 DXNew= 8.8882D-01 5.2808D-02 Trust test= 7.67D-01 RLast= 1.76D-02 DXMaxT set to 5.28D-01 ITU= 1 1 0 Eigenvalues --- 0.00589 0.01125 0.01763 0.01836 0.02124 Eigenvalues --- 0.02414 0.02652 0.02780 0.03529 0.03774 Eigenvalues --- 0.04045 0.10999 0.11956 0.13508 0.15457 Eigenvalues --- 0.15736 0.15957 0.16483 0.19492 0.21687 Eigenvalues --- 0.22771 0.24021 0.25216 0.32039 0.34913 Eigenvalues --- 0.35177 0.35285 0.35366 0.36781 0.41650 Eigenvalues --- 0.44527 0.45458 0.46154 0.47006 0.49844 Eigenvalues --- 0.53761 0.57990 0.910241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.29749279D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80372 0.19628 Iteration 1 RMS(Cart)= 0.00068528 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59716 0.00015 -0.00015 0.00026 0.00011 2.59728 R2 1.91175 0.00003 -0.00004 0.00003 -0.00001 1.91175 R3 1.90804 0.00001 -0.00001 -0.00005 -0.00006 1.90798 R4 2.83752 0.00001 -0.00003 0.00013 0.00010 2.83762 R5 2.31059 -0.00008 0.00005 -0.00015 -0.00010 2.31049 R6 2.65001 -0.00009 0.00012 -0.00034 -0.00022 2.64979 R7 2.64258 0.00002 -0.00005 0.00012 0.00007 2.64266 R8 2.52373 0.00006 -0.00007 0.00018 0.00011 2.52385 R9 2.05529 0.00001 -0.00001 0.00004 0.00003 2.05532 R10 2.63722 0.00003 -0.00005 0.00012 0.00006 2.63729 R11 2.63312 0.00001 0.00005 -0.00004 0.00001 2.63313 R12 2.05208 0.00000 0.00000 0.00001 0.00001 2.05208 R13 2.53268 -0.00002 0.00006 -0.00011 -0.00005 2.53263 R14 2.05748 0.00000 -0.00001 0.00003 0.00001 2.05750 R15 2.05433 -0.00001 0.00000 -0.00003 -0.00002 2.05431 A1 2.02747 0.00001 0.00055 0.00029 0.00084 2.02831 A2 2.10428 0.00001 0.00037 0.00055 0.00093 2.10521 A3 2.04455 0.00000 0.00046 0.00030 0.00076 2.04531 A4 2.00926 -0.00001 0.00010 -0.00024 -0.00014 2.00912 A5 2.13958 0.00005 0.00011 -0.00002 0.00008 2.13967 A6 2.13427 -0.00003 -0.00021 0.00027 0.00005 2.13432 A7 2.06965 -0.00001 -0.00017 0.00011 -0.00006 2.06958 A8 2.15508 -0.00002 0.00017 -0.00024 -0.00007 2.15502 A9 2.05823 0.00005 0.00000 0.00014 0.00014 2.05837 A10 2.16215 -0.00002 -0.00001 -0.00004 -0.00005 2.16210 A11 2.08092 0.00002 -0.00004 0.00009 0.00005 2.08097 A12 2.04012 0.00000 0.00005 -0.00005 0.00000 2.04011 A13 2.06707 -0.00001 0.00001 -0.00004 -0.00003 2.06704 A14 2.10162 0.00000 0.00000 0.00001 0.00002 2.10164 A15 2.11449 0.00000 -0.00001 0.00002 0.00001 2.11450 A16 2.15884 0.00001 0.00001 0.00005 0.00005 2.15889 A17 2.10037 -0.00002 0.00005 -0.00017 -0.00012 2.10026 A18 2.02397 0.00001 -0.00006 0.00012 0.00006 2.02404 A19 2.04665 0.00000 0.00000 -0.00002 -0.00002 2.04662 A20 2.07326 -0.00003 -0.00001 -0.00008 -0.00009 2.07317 A21 2.10124 0.00003 -0.00005 0.00019 0.00014 2.10139 A22 2.10838 0.00000 0.00005 -0.00011 -0.00006 2.10832 D1 -2.99920 -0.00078 -0.00107 -0.00101 -0.00207 -3.00127 D2 0.13015 0.00073 -0.00149 -0.00113 -0.00261 0.12753 D3 -0.35142 -0.00074 0.00209 0.00152 0.00360 -0.34782 D4 2.77792 0.00078 0.00167 0.00140 0.00306 2.78098 D5 2.44346 0.00278 0.00000 0.00000 0.00000 2.44346 D6 -0.67500 0.00179 0.00007 -0.00042 -0.00035 -0.67536 D7 -0.68592 0.00127 0.00042 0.00012 0.00054 -0.68539 D8 2.47880 0.00028 0.00048 -0.00030 0.00018 2.47898 D9 -3.11630 -0.00047 0.00009 -0.00042 -0.00033 -3.11664 D10 0.02765 -0.00053 0.00014 -0.00043 -0.00029 0.02735 D11 0.00346 0.00046 0.00003 -0.00003 0.00000 0.00346 D12 -3.13578 0.00041 0.00008 -0.00004 0.00004 -3.13574 D13 3.13112 0.00054 0.00002 0.00028 0.00030 3.13142 D14 -0.03675 0.00059 0.00005 0.00016 0.00021 -0.03654 D15 0.01251 -0.00044 0.00009 -0.00014 -0.00005 0.01246 D16 3.12783 -0.00039 0.00011 -0.00026 -0.00014 3.12768 D17 -0.01360 -0.00018 -0.00009 0.00012 0.00003 -0.01356 D18 3.12568 -0.00013 -0.00014 0.00013 0.00000 3.12568 D19 0.00761 0.00011 0.00008 -0.00011 -0.00003 0.00758 D20 -3.13585 -0.00002 0.00006 -0.00015 -0.00009 -3.13594 D21 -3.13206 0.00016 0.00005 -0.00004 0.00002 -3.13204 D22 0.00766 0.00003 0.00003 -0.00008 -0.00005 0.00761 D23 -0.01764 0.00018 -0.00014 0.00020 0.00006 -0.01758 D24 -3.13285 0.00013 -0.00016 0.00032 0.00015 -3.13269 D25 3.12202 0.00012 -0.00011 0.00013 0.00002 3.12203 D26 0.00681 0.00007 -0.00013 0.00024 0.00011 0.00692 D27 0.00794 -0.00011 0.00003 -0.00005 -0.00002 0.00792 D28 -3.13186 0.00002 0.00005 -0.00001 0.00004 -3.13182 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.003033 0.001800 NO RMS Displacement 0.000685 0.001200 YES Predicted change in Energy=-1.771087D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.486946 -0.621460 0.793750 2 6 0 0.310505 0.487328 0.947666 3 6 0 1.465899 0.315372 1.891227 4 6 0 2.700582 0.886242 1.550852 5 6 0 2.523388 -0.516007 3.882252 6 6 0 3.702257 0.087922 3.442692 7 7 0 3.802874 0.775659 2.296807 8 6 0 1.385731 -0.408737 3.084902 9 1 0 0.445009 -0.857308 3.394091 10 1 0 -1.192629 -0.567504 0.070880 11 1 0 -0.143336 -1.539585 1.035397 12 8 0 0.105052 1.534371 0.350687 13 1 0 2.785273 1.458482 0.629817 14 1 0 4.610808 0.018984 4.038700 15 1 0 2.499709 -1.053759 4.825371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.374419 0.000000 3 C 2.428110 1.501604 0.000000 4 C 3.606481 2.497085 1.402209 0.000000 5 C 4.314172 3.809899 2.402843 2.726376 0.000000 6 C 5.006949 4.229499 2.731313 2.284672 1.395591 7 N 4.755385 3.754991 2.416156 1.335562 2.412286 8 C 2.966741 2.554765 1.398435 2.399815 1.393390 9 H 2.772352 2.794840 2.162404 3.394864 2.162047 10 H 1.011653 2.034905 3.340795 4.411438 5.323345 11 H 1.009661 2.078952 2.600567 3.773354 4.032830 12 O 2.279117 1.222659 2.389797 2.932106 4.745983 13 H 3.880779 2.677432 2.153741 1.087629 3.813859 14 H 6.076756 5.316619 3.819677 3.254303 2.160558 15 H 5.035967 4.712130 3.398895 3.811356 1.085915 6 7 8 9 10 6 C 0.000000 7 N 1.340209 0.000000 8 C 2.396033 2.804723 0.000000 9 H 3.391973 3.891769 1.087093 0.000000 10 H 5.979851 5.631509 3.969570 3.716124 0.000000 11 H 4.820003 4.745955 2.795950 2.524894 1.725181 12 O 4.959093 4.246989 3.590508 3.885616 2.485990 13 H 3.260607 2.068965 3.387132 4.298944 4.498970 14 H 1.088780 2.063857 3.390250 4.305495 7.054605 15 H 2.159018 3.382107 2.164771 2.511762 6.039454 11 12 13 14 15 11 H 0.000000 12 O 3.159071 0.000000 13 H 4.210659 2.695785 0.000000 14 H 5.835310 6.016617 4.126162 0.000000 15 H 4.646033 5.696982 4.898528 2.495269 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8678004 1.2030005 0.9658920 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.9283172501 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.59D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.000863 0.000125 -0.000775 Rot= 1.000000 -0.000043 0.000066 -0.000041 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.984257465 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001495057 0.000793814 0.001969578 2 6 0.001736335 -0.000139425 -0.002191752 3 6 0.000429899 -0.002857462 -0.001017578 4 6 -0.000722502 0.002196677 0.001205931 5 6 -0.000007530 0.000008593 0.000008529 6 6 0.000016340 0.000015126 -0.000029368 7 7 0.000022647 -0.000009827 0.000028162 8 6 -0.000009099 -0.000003806 0.000004028 9 1 0.000005743 0.000000910 0.000001754 10 1 0.000000785 -0.000007325 0.000006615 11 1 0.000000869 -0.000000912 0.000006167 12 8 0.000011811 -0.000011944 0.000008365 13 1 0.000003714 -0.000001253 -0.000000433 14 1 0.000002062 0.000006483 -0.000001326 15 1 0.000003984 0.000010349 0.000001328 ------------------------------------------------------------------- Cartesian Forces: Max 0.002857462 RMS 0.000826955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002774964 RMS 0.000510019 Search for a local minimum. Step number 4 out of a maximum of 75 on scan point 29 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.71D-07 DEPred=-1.77D-07 R= 9.65D-01 Trust test= 9.65D-01 RLast= 6.06D-03 DXMaxT set to 5.28D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00634 0.01130 0.01767 0.01835 0.02142 Eigenvalues --- 0.02421 0.02654 0.02779 0.03529 0.03774 Eigenvalues --- 0.04031 0.11005 0.12013 0.13473 0.15173 Eigenvalues --- 0.15704 0.15985 0.16502 0.20438 0.21668 Eigenvalues --- 0.22643 0.24045 0.25213 0.32030 0.34480 Eigenvalues --- 0.35201 0.35243 0.35300 0.35516 0.41580 Eigenvalues --- 0.44478 0.44888 0.46132 0.46940 0.50007 Eigenvalues --- 0.52894 0.57887 0.903881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.40197217D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96225 0.03330 0.00445 Iteration 1 RMS(Cart)= 0.00005624 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59728 0.00000 -0.00001 0.00001 0.00000 2.59728 R2 1.91175 0.00000 0.00000 0.00000 0.00000 1.91174 R3 1.90798 0.00000 0.00000 0.00000 0.00000 1.90798 R4 2.83762 0.00001 0.00000 0.00003 0.00003 2.83765 R5 2.31049 -0.00001 0.00000 -0.00002 -0.00001 2.31048 R6 2.64979 -0.00001 0.00001 -0.00005 -0.00004 2.64975 R7 2.64266 0.00000 0.00000 0.00002 0.00002 2.64268 R8 2.52385 0.00003 -0.00001 0.00006 0.00006 2.52391 R9 2.05532 0.00000 0.00000 0.00000 0.00000 2.05532 R10 2.63729 0.00002 0.00000 0.00004 0.00003 2.63732 R11 2.63313 0.00000 0.00000 0.00000 0.00000 2.63312 R12 2.05208 0.00000 0.00000 0.00000 0.00000 2.05208 R13 2.53263 -0.00002 0.00000 -0.00005 -0.00004 2.53259 R14 2.05750 0.00000 0.00000 0.00001 0.00000 2.05750 R15 2.05431 0.00000 0.00000 -0.00001 -0.00001 2.05430 A1 2.02831 0.00000 -0.00002 -0.00002 -0.00004 2.02827 A2 2.10521 0.00000 -0.00003 -0.00006 -0.00009 2.10512 A3 2.04531 0.00000 -0.00002 -0.00002 -0.00003 2.04528 A4 2.00912 0.00002 0.00001 0.00004 0.00005 2.00917 A5 2.13967 0.00003 0.00000 0.00004 0.00004 2.13971 A6 2.13432 -0.00003 -0.00001 -0.00008 -0.00009 2.13423 A7 2.06958 0.00000 0.00000 -0.00001 -0.00001 2.06957 A8 2.15502 0.00000 0.00001 -0.00002 -0.00002 2.15500 A9 2.05837 0.00002 -0.00001 0.00003 0.00002 2.05839 A10 2.16210 -0.00001 0.00000 -0.00001 -0.00001 2.16210 A11 2.08097 0.00001 0.00000 0.00005 0.00005 2.08102 A12 2.04011 0.00000 0.00000 -0.00004 -0.00004 2.04007 A13 2.06704 0.00000 0.00000 0.00001 0.00001 2.06705 A14 2.10164 0.00000 0.00000 -0.00001 -0.00001 2.10163 A15 2.11450 0.00000 0.00000 0.00000 0.00000 2.11450 A16 2.15889 0.00000 0.00000 0.00000 0.00000 2.15889 A17 2.10026 0.00000 0.00001 -0.00003 -0.00002 2.10024 A18 2.02404 0.00000 0.00000 0.00002 0.00002 2.02406 A19 2.04662 0.00000 0.00000 -0.00001 0.00000 2.04662 A20 2.07317 -0.00001 0.00000 -0.00003 -0.00002 2.07315 A21 2.10139 0.00001 -0.00001 0.00002 0.00001 2.10140 A22 2.10832 0.00000 0.00000 0.00001 0.00001 2.10834 D1 -3.00127 -0.00076 0.00005 0.00007 0.00012 -3.00115 D2 0.12753 0.00076 0.00006 0.00007 0.00013 0.12766 D3 -0.34782 -0.00076 -0.00009 -0.00015 -0.00024 -0.34806 D4 2.78098 0.00076 -0.00008 -0.00015 -0.00023 2.78075 D5 2.44346 0.00277 0.00000 0.00000 0.00000 2.44346 D6 -0.67536 0.00179 0.00001 0.00013 0.00014 -0.67522 D7 -0.68539 0.00126 -0.00001 0.00000 -0.00001 -0.68539 D8 2.47898 0.00027 0.00000 0.00013 0.00013 2.47911 D9 -3.11664 -0.00047 0.00001 0.00009 0.00010 -3.11654 D10 0.02735 -0.00052 0.00001 0.00015 0.00017 0.02752 D11 0.00346 0.00046 0.00000 -0.00003 -0.00003 0.00343 D12 -3.13574 0.00041 0.00000 0.00004 0.00004 -3.13570 D13 3.13142 0.00054 -0.00001 -0.00003 -0.00004 3.13138 D14 -0.03654 0.00059 -0.00001 0.00000 -0.00001 -0.03655 D15 0.01246 -0.00044 0.00000 0.00010 0.00010 0.01256 D16 3.12768 -0.00039 0.00001 0.00012 0.00013 3.12781 D17 -0.01356 -0.00018 0.00000 0.00000 -0.00001 -0.01357 D18 3.12568 -0.00013 0.00000 -0.00007 -0.00007 3.12561 D19 0.00758 0.00011 0.00000 0.00010 0.00010 0.00769 D20 -3.13594 -0.00002 0.00000 0.00006 0.00007 -3.13588 D21 -3.13204 0.00016 0.00000 0.00000 0.00000 -3.13205 D22 0.00761 0.00003 0.00000 -0.00004 -0.00004 0.00757 D23 -0.01758 0.00018 -0.00001 -0.00013 -0.00014 -0.01771 D24 -3.13269 0.00012 -0.00001 -0.00015 -0.00016 -3.13285 D25 3.12203 0.00012 0.00000 -0.00002 -0.00003 3.12201 D26 0.00692 0.00007 -0.00001 -0.00004 -0.00005 0.00687 D27 0.00792 -0.00011 0.00000 -0.00003 -0.00003 0.00789 D28 -3.13182 0.00001 0.00000 0.00000 0.00000 -3.13181 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000146 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-7.298593D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3744 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0117 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0097 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5016 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2227 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4022 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3984 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3356 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0876 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3956 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3934 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3402 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0871 -DE/DX = 0.0 ! ! A1 A(2,1,10) 116.2137 -DE/DX = 0.0 ! ! A2 A(2,1,11) 120.6194 -DE/DX = 0.0 ! ! A3 A(10,1,11) 117.1877 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.1141 -DE/DX = 0.0 ! ! A5 A(1,2,12) 122.5939 -DE/DX = 0.0 ! ! A6 A(3,2,12) 122.2877 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.5783 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.4733 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.936 -DE/DX = 0.0 ! ! A10 A(3,4,7) 123.8793 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.2307 -DE/DX = 0.0 ! ! A12 A(7,4,13) 116.8899 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.4329 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.4151 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.1519 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.6953 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.3359 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.9687 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.2629 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.7839 -DE/DX = 0.0 ! ! A21 A(3,8,9) 120.4006 -DE/DX = 0.0 ! ! A22 A(5,8,9) 120.798 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -171.9603 -DE/DX = -0.0008 ! ! D2 D(10,1,2,12) 7.307 -DE/DX = 0.0008 ! ! D3 D(11,1,2,3) -19.9287 -DE/DX = -0.0008 ! ! D4 D(11,1,2,12) 159.3386 -DE/DX = 0.0008 ! ! D5 D(1,2,3,4) 140.0001 -DE/DX = 0.0028 ! ! D6 D(1,2,3,8) -38.6952 -DE/DX = 0.0018 ! ! D7 D(12,2,3,4) -39.2697 -DE/DX = 0.0013 ! ! D8 D(12,2,3,8) 142.035 -DE/DX = 0.0003 ! ! D9 D(2,3,4,7) -178.5701 -DE/DX = -0.0005 ! ! D10 D(2,3,4,13) 1.5673 -DE/DX = -0.0005 ! ! D11 D(8,3,4,7) 0.198 -DE/DX = 0.0005 ! ! D12 D(8,3,4,13) -179.6646 -DE/DX = 0.0004 ! ! D13 D(2,3,8,5) 179.4172 -DE/DX = 0.0005 ! ! D14 D(2,3,8,9) -2.0937 -DE/DX = 0.0006 ! ! D15 D(4,3,8,5) 0.7141 -DE/DX = -0.0004 ! ! D16 D(4,3,8,9) 179.2031 -DE/DX = -0.0004 ! ! D17 D(3,4,7,6) -0.7772 -DE/DX = -0.0002 ! ! D18 D(13,4,7,6) 179.0883 -DE/DX = -0.0001 ! ! D19 D(8,5,6,7) 0.4345 -DE/DX = 0.0001 ! ! D20 D(8,5,6,14) -179.6764 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) -179.4528 -DE/DX = 0.0002 ! ! D22 D(15,5,6,14) 0.4362 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) -1.0072 -DE/DX = 0.0002 ! ! D24 D(6,5,8,9) -179.49 -DE/DX = 0.0001 ! ! D25 D(15,5,8,3) 178.8793 -DE/DX = 0.0001 ! ! D26 D(15,5,8,9) 0.3965 -DE/DX = 0.0001 ! ! D27 D(5,6,7,4) 0.4537 -DE/DX = -0.0001 ! ! D28 D(14,6,7,4) -179.4398 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01493151 RMS(Int)= 0.00798778 Iteration 2 RMS(Cart)= 0.00018640 RMS(Int)= 0.00798696 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00798696 Iteration 1 RMS(Cart)= 0.00811963 RMS(Int)= 0.00434881 Iteration 2 RMS(Cart)= 0.00441850 RMS(Int)= 0.00485816 Iteration 3 RMS(Cart)= 0.00240498 RMS(Int)= 0.00548629 Iteration 4 RMS(Cart)= 0.00130915 RMS(Int)= 0.00589969 Iteration 5 RMS(Cart)= 0.00071267 RMS(Int)= 0.00614129 Iteration 6 RMS(Cart)= 0.00038796 RMS(Int)= 0.00627710 Iteration 7 RMS(Cart)= 0.00021120 RMS(Int)= 0.00635221 Iteration 8 RMS(Cart)= 0.00011498 RMS(Int)= 0.00639343 Iteration 9 RMS(Cart)= 0.00006259 RMS(Int)= 0.00641597 Iteration 10 RMS(Cart)= 0.00003408 RMS(Int)= 0.00642827 Iteration 11 RMS(Cart)= 0.00001855 RMS(Int)= 0.00643497 Iteration 12 RMS(Cart)= 0.00001010 RMS(Int)= 0.00643863 Iteration 13 RMS(Cart)= 0.00000550 RMS(Int)= 0.00644062 Iteration 14 RMS(Cart)= 0.00000299 RMS(Int)= 0.00644170 Iteration 15 RMS(Cart)= 0.00000163 RMS(Int)= 0.00644229 Iteration 16 RMS(Cart)= 0.00000089 RMS(Int)= 0.00644261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.507347 -0.611037 0.815512 2 6 0 0.332018 0.472332 0.921437 3 6 0 1.483050 0.296215 1.869577 4 6 0 2.710342 0.896244 1.553465 5 6 0 2.524711 -0.523330 3.873720 6 6 0 3.700026 0.100569 3.452747 7 7 0 3.804300 0.798716 2.313489 8 6 0 1.396162 -0.429353 3.061871 9 1 0 0.457422 -0.890645 3.358123 10 1 0 -1.226348 -0.551615 0.106304 11 1 0 -0.190989 -1.534017 1.075387 12 8 0 0.136530 1.517715 0.318238 13 1 0 2.796527 1.480121 0.639896 14 1 0 4.601412 0.042870 4.060736 15 1 0 2.496360 -1.064783 4.814590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.374570 0.000000 3 C 2.428135 1.501620 0.000000 4 C 3.629048 2.497115 1.402214 0.000000 5 C 4.307401 3.809884 2.402769 2.726395 0.000000 6 C 5.016311 4.229564 2.731243 2.284698 1.395648 7 N 4.777200 3.755140 2.416147 1.335624 2.412359 8 C 2.949997 2.554778 1.398414 2.399909 1.393397 9 H 2.733830 2.794794 2.162480 3.394909 2.162046 10 H 1.011668 2.035047 3.341974 4.437128 5.316453 11 H 1.009708 2.079104 2.604399 3.814767 4.028298 12 O 2.278913 1.222657 2.389944 2.921732 4.744547 13 H 3.913996 2.677444 2.153827 1.087635 3.813832 14 H 6.087568 5.316705 3.819625 3.254351 2.160611 15 H 5.022028 4.712084 3.398855 3.811344 1.085915 6 7 8 9 10 6 C 0.000000 7 N 1.340221 0.000000 8 C 2.396120 2.804881 0.000000 9 H 3.392041 3.891888 1.087101 0.000000 10 H 5.991093 5.657074 3.953212 3.677547 0.000000 11 H 4.843936 4.789246 2.772264 2.458708 1.725168 12 O 4.952974 4.236806 3.592390 3.891538 2.486862 13 H 3.260614 2.069017 3.387193 4.298919 4.538304 14 H 1.088795 2.063871 3.390332 4.305550 7.067796 15 H 2.159045 3.382136 2.164771 2.511750 6.024106 11 12 13 14 15 11 H 0.000000 12 O 3.161268 0.000000 13 H 4.266138 2.679638 0.000000 14 H 5.862251 6.009711 4.126190 0.000000 15 H 4.628570 5.696953 4.898439 2.495282 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8702222 1.2074201 0.9619668 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.9624046018 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.60D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.025520 -0.015725 -0.019614 Rot= 0.999997 0.001497 0.001814 -0.000181 Ang= 0.27 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.984626774 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000597527 0.000423311 0.000533861 2 6 -0.001626237 0.000802426 0.002434335 3 6 0.000840508 -0.001168752 -0.001554438 4 6 -0.000330772 0.001259397 0.000933607 5 6 -0.000008145 -0.000001149 -0.000018632 6 6 -0.000091800 0.000091146 0.000036547 7 7 0.000009052 0.000192104 0.000023621 8 6 0.000248663 -0.000614358 -0.000328580 9 1 0.000102405 0.000045651 0.000111725 10 1 0.000027633 -0.000078673 0.000014425 11 1 0.000072742 -0.000070121 -0.000429562 12 8 0.001409654 -0.000744146 -0.001727234 13 1 -0.000050361 -0.000114290 -0.000007445 14 1 0.000011743 -0.000062839 -0.000034452 15 1 -0.000017559 0.000040295 0.000012222 ------------------------------------------------------------------- Cartesian Forces: Max 0.002434335 RMS 0.000722173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001941058 RMS 0.000394180 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 30 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00634 0.01128 0.01767 0.01834 0.02141 Eigenvalues --- 0.02420 0.02653 0.02779 0.03529 0.03774 Eigenvalues --- 0.04028 0.11005 0.12011 0.13474 0.15172 Eigenvalues --- 0.15706 0.15984 0.16513 0.20438 0.21662 Eigenvalues --- 0.22636 0.24049 0.25211 0.32011 0.34481 Eigenvalues --- 0.35199 0.35243 0.35300 0.35517 0.41578 Eigenvalues --- 0.44477 0.44884 0.46129 0.46940 0.50013 Eigenvalues --- 0.52892 0.57888 0.903901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.16679138D-04 EMin= 6.34091474D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01419804 RMS(Int)= 0.00028523 Iteration 2 RMS(Cart)= 0.00029792 RMS(Int)= 0.00006663 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006663 Iteration 1 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59756 0.00006 0.00000 0.00148 0.00148 2.59904 R2 1.91177 -0.00003 0.00000 0.00020 0.00020 1.91197 R3 1.90807 -0.00003 0.00000 0.00024 0.00024 1.90831 R4 2.83765 0.00007 0.00000 -0.00120 -0.00120 2.83645 R5 2.31049 -0.00001 0.00000 0.00041 0.00041 2.31090 R6 2.64980 0.00001 0.00000 0.00037 0.00038 2.65018 R7 2.64262 0.00009 0.00000 0.00032 0.00032 2.64294 R8 2.52396 -0.00003 0.00000 -0.00033 -0.00033 2.52364 R9 2.05533 -0.00006 0.00000 -0.00030 -0.00030 2.05503 R10 2.63739 -0.00005 0.00000 -0.00012 -0.00012 2.63727 R11 2.63314 -0.00005 0.00000 -0.00024 -0.00024 2.63290 R12 2.05208 -0.00001 0.00000 -0.00001 -0.00001 2.05207 R13 2.53265 -0.00002 0.00000 0.00015 0.00015 2.53280 R14 2.05753 -0.00001 0.00000 -0.00001 -0.00001 2.05751 R15 2.05432 -0.00008 0.00000 -0.00006 -0.00006 2.05427 A1 2.02831 -0.00001 0.00000 -0.00598 -0.00615 2.02216 A2 2.10516 0.00001 0.00000 -0.00337 -0.00353 2.10163 A3 2.04519 -0.00013 0.00000 -0.00525 -0.00543 2.03975 A4 2.00897 0.00080 0.00000 0.00390 0.00365 2.01263 A5 2.13913 -0.00026 0.00000 -0.00123 -0.00147 2.13766 A6 2.13453 -0.00052 0.00000 -0.00140 -0.00164 2.13289 A7 2.06960 -0.00007 0.00000 -0.00296 -0.00303 2.06657 A8 2.15504 0.00022 0.00000 0.00370 0.00363 2.15867 A9 2.05852 -0.00015 0.00000 -0.00060 -0.00065 2.05787 A10 2.16199 0.00015 0.00000 0.00048 0.00049 2.16249 A11 2.08109 -0.00014 0.00000 -0.00181 -0.00182 2.07927 A12 2.04010 -0.00001 0.00000 0.00133 0.00132 2.04143 A13 2.06709 0.00004 0.00000 -0.00010 -0.00010 2.06699 A14 2.10160 -0.00001 0.00000 0.00017 0.00017 2.10177 A15 2.11449 -0.00003 0.00000 -0.00007 -0.00007 2.11442 A16 2.15891 0.00002 0.00000 0.00013 0.00012 2.15903 A17 2.10024 -0.00002 0.00000 -0.00010 -0.00010 2.10014 A18 2.02402 0.00001 0.00000 -0.00002 -0.00002 2.02401 A19 2.04657 -0.00008 0.00000 -0.00017 -0.00018 2.04639 A20 2.07308 0.00003 0.00000 0.00038 0.00039 2.07347 A21 2.10153 0.00011 0.00000 0.00092 0.00091 2.10244 A22 2.10830 -0.00014 0.00000 -0.00139 -0.00140 2.10690 D1 -3.02508 0.00044 0.00000 0.02765 0.02761 -2.99747 D2 0.15162 -0.00043 0.00000 -0.01239 -0.01243 0.13919 D3 -0.37204 0.00010 0.00000 -0.00561 -0.00557 -0.37760 D4 2.80466 -0.00077 0.00000 -0.04565 -0.04561 2.75905 D5 2.53072 0.00107 0.00000 0.00000 0.00000 2.53072 D6 -0.61896 0.00059 0.00000 0.02104 0.02104 -0.59792 D7 -0.64587 0.00194 0.00000 0.03993 0.03992 -0.60595 D8 2.48763 0.00146 0.00000 0.06096 0.06097 2.54859 D9 -3.13123 -0.00033 0.00000 0.00969 0.00965 -3.12158 D10 0.01095 -0.00032 0.00000 0.01032 0.01029 0.02124 D11 0.01801 0.00013 0.00000 -0.01020 -0.01019 0.00782 D12 -3.12300 0.00014 0.00000 -0.00956 -0.00955 -3.13255 D13 -3.13489 0.00034 0.00000 -0.01304 -0.01307 3.13522 D14 -0.01800 0.00028 0.00000 -0.01725 -0.01728 -0.03528 D15 -0.00135 -0.00015 0.00000 0.00787 0.00787 0.00652 D16 3.11554 -0.00020 0.00000 0.00365 0.00366 3.11920 D17 -0.01937 -0.00003 0.00000 0.00541 0.00541 -0.01396 D18 3.12165 -0.00004 0.00000 0.00479 0.00478 3.12643 D19 0.01110 0.00003 0.00000 -0.00336 -0.00336 0.00774 D20 -3.13653 0.00002 0.00000 -0.00044 -0.00043 -3.13697 D21 -3.12691 0.00008 0.00000 -0.00265 -0.00265 -3.12956 D22 0.00865 0.00008 0.00000 0.00027 0.00027 0.00892 D23 -0.01206 0.00007 0.00000 -0.00163 -0.00164 -0.01370 D24 -3.12885 0.00012 0.00000 0.00256 0.00254 -3.12631 D25 3.12592 0.00002 0.00000 -0.00235 -0.00235 3.12357 D26 0.00913 0.00007 0.00000 0.00184 0.00184 0.01096 D27 0.00442 -0.00005 0.00000 0.00156 0.00156 0.00598 D28 -3.13137 -0.00004 0.00000 -0.00125 -0.00125 -3.13262 Item Value Threshold Converged? Maximum Force 0.001455 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.061911 0.001800 NO RMS Displacement 0.014189 0.001200 NO Predicted change in Energy=-1.094665D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.515895 -0.605922 0.823878 2 6 0 0.327858 0.475272 0.927273 3 6 0 1.475459 0.305054 1.879636 4 6 0 2.702934 0.902664 1.558802 5 6 0 2.528014 -0.528409 3.872693 6 6 0 3.700425 0.100236 3.450896 7 7 0 3.799735 0.803386 2.314183 8 6 0 1.395917 -0.430549 3.066481 9 1 0 0.459228 -0.893846 3.365969 10 1 0 -1.213851 -0.552777 0.093321 11 1 0 -0.199568 -1.528230 1.086656 12 8 0 0.160420 1.502640 0.285476 13 1 0 2.784782 1.486326 0.644884 14 1 0 4.604410 0.040049 4.054756 15 1 0 2.504310 -1.075894 4.810187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.375351 0.000000 3 C 2.431048 1.500986 0.000000 4 C 3.629987 2.494489 1.402414 0.000000 5 C 4.308905 3.810979 2.403083 2.726291 0.000000 6 C 5.017692 4.228892 2.731534 2.284491 1.395584 7 N 4.778265 3.753013 2.416490 1.335451 2.412448 8 C 2.952126 2.556848 1.398585 2.399759 1.393269 9 H 2.737880 2.799818 2.163163 3.395220 2.161062 10 H 1.011771 2.032050 3.340537 4.427995 5.318440 11 H 1.009835 2.077884 2.606811 3.815322 4.025090 12 O 2.278884 1.222875 2.388490 2.906149 4.753818 13 H 3.912034 2.671787 2.152752 1.087477 3.813638 14 H 6.088791 5.315964 3.819910 3.254152 2.160489 15 H 5.023263 4.713819 3.399071 3.811253 1.085908 6 7 8 9 10 6 C 0.000000 7 N 1.340298 0.000000 8 C 2.395884 2.804797 0.000000 9 H 3.391278 3.891765 1.087071 0.000000 10 H 5.987473 5.648668 3.957968 3.691307 0.000000 11 H 4.842672 4.789330 2.769510 2.455956 1.722497 12 O 4.951591 4.224834 3.605227 3.914315 2.479976 13 H 3.260881 2.069564 3.386367 4.298572 4.522303 14 H 1.088788 2.063923 3.390071 4.304547 7.063751 15 H 2.159084 3.382285 2.164606 2.510233 6.028864 11 12 13 14 15 11 H 0.000000 12 O 3.155575 0.000000 13 H 4.264863 2.648908 0.000000 14 H 5.860659 6.007969 4.126741 0.000000 15 H 4.623878 5.711013 4.898304 2.495281 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8698844 1.2099731 0.9603985 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.9981365127 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.58D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.004276 -0.008501 -0.003986 Rot= 0.999997 0.001973 0.000651 0.000953 Ang= 0.26 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.984733847 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001153268 0.000766814 0.001510497 2 6 0.001296371 -0.000347279 -0.001731628 3 6 0.000455084 -0.002079233 -0.000825683 4 6 -0.000679748 0.001669364 0.000943638 5 6 -0.000031797 0.000018487 0.000015431 6 6 0.000055680 0.000035176 -0.000073283 7 7 0.000076587 -0.000023114 0.000104451 8 6 -0.000047045 -0.000001085 -0.000022205 9 1 0.000007778 -0.000012918 -0.000004361 10 1 -0.000013241 -0.000004876 0.000008380 11 1 0.000010806 -0.000003370 0.000020296 12 8 -0.000010843 -0.000039436 0.000043903 13 1 0.000022360 0.000004871 0.000014133 14 1 0.000001797 0.000008525 0.000003041 15 1 0.000009480 0.000008074 -0.000006610 ------------------------------------------------------------------- Cartesian Forces: Max 0.002079233 RMS 0.000639230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002199757 RMS 0.000405153 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 30 out of 73 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= -1.07D-04 DEPred=-1.09D-04 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 9.97D-02 DXNew= 8.8882D-01 2.9919D-01 Trust test= 9.78D-01 RLast= 9.97D-02 DXMaxT set to 5.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00637 0.01127 0.01763 0.01838 0.02142 Eigenvalues --- 0.02425 0.02653 0.02778 0.03534 0.03774 Eigenvalues --- 0.04093 0.11003 0.12013 0.13487 0.15179 Eigenvalues --- 0.15718 0.15986 0.16510 0.20439 0.21658 Eigenvalues --- 0.22640 0.24048 0.25211 0.32025 0.34475 Eigenvalues --- 0.35200 0.35241 0.35298 0.35514 0.41581 Eigenvalues --- 0.44479 0.44888 0.46131 0.46939 0.50008 Eigenvalues --- 0.52895 0.57887 0.903861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.57301200D-07 EMin= 6.37180432D-03 Quartic linear search produced a step of -0.01276. Iteration 1 RMS(Cart)= 0.00066072 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000081 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59904 -0.00002 -0.00002 -0.00007 -0.00009 2.59895 R2 1.91197 0.00001 0.00000 -0.00001 -0.00001 1.91196 R3 1.90831 0.00000 0.00000 -0.00001 -0.00002 1.90829 R4 2.83645 0.00004 0.00002 0.00015 0.00016 2.83661 R5 2.31090 -0.00005 -0.00001 -0.00005 -0.00006 2.31084 R6 2.65018 -0.00001 0.00000 -0.00011 -0.00012 2.65006 R7 2.64294 -0.00002 0.00000 0.00004 0.00004 2.64298 R8 2.52364 0.00010 0.00000 0.00022 0.00022 2.52386 R9 2.05503 -0.00001 0.00000 -0.00001 0.00000 2.05503 R10 2.63727 0.00004 0.00000 0.00011 0.00011 2.63738 R11 2.63290 0.00001 0.00000 -0.00002 -0.00002 2.63288 R12 2.05207 -0.00001 0.00000 -0.00002 -0.00002 2.05205 R13 2.53280 -0.00007 0.00000 -0.00015 -0.00015 2.53265 R14 2.05751 0.00000 0.00000 0.00001 0.00001 2.05752 R15 2.05427 0.00000 0.00000 -0.00001 -0.00001 2.05425 A1 2.02216 0.00001 0.00008 0.00017 0.00025 2.02240 A2 2.10163 -0.00002 0.00005 0.00006 0.00011 2.10174 A3 2.03975 0.00001 0.00007 0.00022 0.00029 2.04005 A4 2.01263 0.00001 -0.00005 -0.00003 -0.00007 2.01256 A5 2.13766 0.00000 0.00002 0.00002 0.00005 2.13770 A6 2.13289 -0.00001 0.00002 0.00000 0.00003 2.13291 A7 2.06657 0.00011 0.00004 0.00057 0.00061 2.06718 A8 2.15867 -0.00010 -0.00005 -0.00057 -0.00062 2.15806 A9 2.05787 0.00000 0.00001 -0.00001 0.00000 2.05787 A10 2.16249 0.00000 -0.00001 0.00002 0.00001 2.16250 A11 2.07927 0.00003 0.00002 0.00020 0.00023 2.07950 A12 2.04143 -0.00003 -0.00002 -0.00022 -0.00024 2.04119 A13 2.06699 0.00002 0.00000 0.00006 0.00006 2.06705 A14 2.10177 -0.00001 0.00000 -0.00008 -0.00008 2.10169 A15 2.11442 -0.00001 0.00000 0.00002 0.00002 2.11444 A16 2.15903 -0.00001 0.00000 -0.00005 -0.00005 2.15898 A17 2.10014 0.00000 0.00000 -0.00003 -0.00003 2.10011 A18 2.02401 0.00001 0.00000 0.00008 0.00008 2.02409 A19 2.04639 -0.00001 0.00000 0.00000 0.00000 2.04639 A20 2.07347 -0.00001 0.00000 -0.00002 -0.00003 2.07345 A21 2.10244 0.00001 -0.00001 0.00001 0.00000 2.10244 A22 2.10690 0.00000 0.00002 0.00002 0.00004 2.10694 D1 -2.99747 -0.00062 -0.00035 -0.00075 -0.00110 -2.99857 D2 0.13919 0.00061 0.00016 -0.00071 -0.00055 0.13863 D3 -0.37760 -0.00061 0.00007 0.00023 0.00030 -0.37730 D4 2.75905 0.00062 0.00058 0.00026 0.00085 2.75990 D5 2.53072 0.00220 0.00000 0.00000 0.00000 2.53073 D6 -0.59792 0.00143 -0.00027 0.00087 0.00061 -0.59731 D7 -0.60595 0.00097 -0.00051 -0.00003 -0.00054 -0.60649 D8 2.54859 0.00021 -0.00078 0.00084 0.00006 2.54866 D9 -3.12158 -0.00036 -0.00012 0.00051 0.00039 -3.12119 D10 0.02124 -0.00040 -0.00013 0.00068 0.00055 0.02179 D11 0.00782 0.00036 0.00013 -0.00031 -0.00018 0.00763 D12 -3.13255 0.00032 0.00012 -0.00015 -0.00002 -3.13257 D13 3.13522 0.00042 0.00017 -0.00049 -0.00032 3.13490 D14 -0.03528 0.00047 0.00022 -0.00032 -0.00010 -0.03538 D15 0.00652 -0.00034 -0.00010 0.00038 0.00028 0.00679 D16 3.11920 -0.00030 -0.00005 0.00054 0.00050 3.11970 D17 -0.01396 -0.00014 -0.00007 0.00020 0.00013 -0.01383 D18 3.12643 -0.00010 -0.00006 0.00004 -0.00003 3.12640 D19 0.00774 0.00009 0.00004 0.00024 0.00029 0.00803 D20 -3.13697 -0.00001 0.00001 0.00020 0.00020 -3.13676 D21 -3.12956 0.00013 0.00003 -0.00021 -0.00018 -3.12973 D22 0.00892 0.00002 0.00000 -0.00026 -0.00026 0.00866 D23 -0.01370 0.00014 0.00002 -0.00035 -0.00032 -0.01402 D24 -3.12631 0.00009 -0.00003 -0.00051 -0.00055 -3.12685 D25 3.12357 0.00010 0.00003 0.00011 0.00014 3.12371 D26 0.01096 0.00005 -0.00002 -0.00006 -0.00008 0.01088 D27 0.00598 -0.00009 -0.00002 -0.00016 -0.00018 0.00580 D28 -3.13262 0.00001 0.00002 -0.00012 -0.00010 -3.13272 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.002121 0.001800 NO RMS Displacement 0.000661 0.001200 YES Predicted change in Energy=-1.523104D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.515616 -0.606169 0.824205 2 6 0 0.327867 0.475236 0.926971 3 6 0 1.475690 0.305618 1.879309 4 6 0 2.703295 0.902989 1.558801 5 6 0 2.527699 -0.528319 3.872442 6 6 0 3.700404 0.100101 3.450942 7 7 0 3.800024 0.803423 2.314457 8 6 0 1.395814 -0.430281 3.065972 9 1 0 0.459097 -0.893814 3.364982 10 1 0 -1.214415 -0.553311 0.094443 11 1 0 -0.199216 -1.528274 1.087570 12 8 0 0.159819 1.502474 0.285186 13 1 0 2.785643 1.486892 0.645084 14 1 0 4.604249 0.039557 4.054989 15 1 0 2.503823 -1.076122 4.809736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.375304 0.000000 3 C 2.431029 1.501071 0.000000 4 C 3.630232 2.494963 1.402353 0.000000 5 C 4.308082 3.810798 2.403071 2.726245 0.000000 6 C 5.017310 4.229085 2.731597 2.284525 1.395640 7 N 4.778342 3.753491 2.416545 1.335568 2.412398 8 C 2.951274 2.556520 1.398605 2.399725 1.393258 9 H 2.736486 2.799182 2.163174 3.395176 2.161068 10 H 1.011764 2.032153 3.340684 4.428725 5.317642 11 H 1.009826 2.077898 2.606783 3.815452 4.023864 12 O 2.278844 1.222844 2.388559 2.907018 4.753881 13 H 3.912966 2.672746 2.152835 1.087475 3.813587 14 H 6.088346 5.316179 3.819981 3.254243 2.160525 15 H 5.022183 4.713529 3.399068 3.811200 1.085900 6 7 8 9 10 6 C 0.000000 7 N 1.340218 0.000000 8 C 2.395964 2.804822 0.000000 9 H 3.391361 3.891787 1.087064 0.000000 10 H 5.987360 5.649228 3.957071 3.689581 0.000000 11 H 4.841918 4.789153 2.768353 2.454083 1.722639 12 O 4.952213 4.225838 3.604996 3.913683 2.480151 13 H 3.260800 2.069518 3.386425 4.298654 4.523947 14 H 1.088795 2.063910 3.390127 4.304600 7.063588 15 H 2.159080 3.382195 2.164603 2.510270 6.027654 11 12 13 14 15 11 H 0.000000 12 O 3.155655 0.000000 13 H 4.265725 2.650420 0.000000 14 H 5.859774 6.008703 4.126689 0.000000 15 H 4.622270 5.710960 4.898243 2.495230 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8699617 1.2099253 0.9603616 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.9954467929 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.58D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.000090 -0.000093 -0.000205 Rot= 1.000000 0.000007 0.000009 -0.000020 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.984733987 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001150230 0.000751907 0.001517048 2 6 0.001335129 -0.000294321 -0.001668200 3 6 0.000392952 -0.002181759 -0.000843511 4 6 -0.000612510 0.001716737 0.000968157 5 6 -0.000006727 -0.000004365 0.000005352 6 6 0.000004792 0.000018839 -0.000024007 7 7 0.000015838 -0.000006116 0.000021195 8 6 0.000012565 0.000008426 0.000005955 9 1 0.000005462 0.000001094 0.000007506 10 1 -0.000000510 -0.000010476 0.000000452 11 1 0.000000358 -0.000007439 0.000004053 12 8 -0.000002662 -0.000007077 -0.000000144 13 1 0.000001356 -0.000004874 0.000003876 14 1 0.000000671 0.000010184 -0.000001038 15 1 0.000003515 0.000009239 0.000003305 ------------------------------------------------------------------- Cartesian Forces: Max 0.002181759 RMS 0.000645157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002186722 RMS 0.000401883 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 30 out of 73 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= -1.40D-07 DEPred=-1.52D-07 R= 9.19D-01 Trust test= 9.19D-01 RLast= 2.41D-03 DXMaxT set to 5.28D-01 ITU= 0 1 0 Eigenvalues --- 0.00640 0.01157 0.01778 0.01840 0.02151 Eigenvalues --- 0.02433 0.02653 0.02786 0.03525 0.03774 Eigenvalues --- 0.04128 0.10999 0.12013 0.13572 0.14814 Eigenvalues --- 0.15876 0.15969 0.17526 0.20711 0.21670 Eigenvalues --- 0.22951 0.24128 0.25201 0.31838 0.34109 Eigenvalues --- 0.35076 0.35225 0.35298 0.35424 0.41594 Eigenvalues --- 0.44435 0.44914 0.46180 0.46930 0.50000 Eigenvalues --- 0.51324 0.57889 0.902211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.37122040D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92305 0.07695 Iteration 1 RMS(Cart)= 0.00013746 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59895 0.00000 0.00001 -0.00001 0.00000 2.59895 R2 1.91196 0.00000 0.00000 0.00001 0.00001 1.91196 R3 1.90829 0.00000 0.00000 0.00000 0.00001 1.90830 R4 2.83661 0.00001 -0.00001 0.00004 0.00002 2.83664 R5 2.31084 0.00000 0.00000 0.00000 0.00000 2.31084 R6 2.65006 -0.00001 0.00001 -0.00004 -0.00003 2.65003 R7 2.64298 0.00000 0.00000 0.00002 0.00001 2.64299 R8 2.52386 0.00002 -0.00002 0.00006 0.00005 2.52390 R9 2.05503 -0.00001 0.00000 -0.00002 -0.00002 2.05501 R10 2.63738 0.00001 -0.00001 0.00003 0.00002 2.63740 R11 2.63288 -0.00001 0.00000 -0.00002 -0.00001 2.63286 R12 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 R13 2.53265 -0.00001 0.00001 -0.00005 -0.00004 2.53261 R14 2.05752 0.00000 0.00000 0.00000 0.00000 2.05753 R15 2.05425 0.00000 0.00000 0.00000 0.00000 2.05425 A1 2.02240 0.00000 -0.00002 -0.00001 -0.00003 2.02237 A2 2.10174 0.00000 -0.00001 -0.00001 -0.00001 2.10173 A3 2.04005 0.00000 -0.00002 -0.00001 -0.00003 2.04002 A4 2.01256 0.00002 0.00001 0.00007 0.00008 2.01263 A5 2.13770 0.00000 0.00000 -0.00002 -0.00002 2.13768 A6 2.13291 -0.00002 0.00000 -0.00005 -0.00005 2.13286 A7 2.06718 -0.00002 -0.00005 -0.00001 -0.00006 2.06712 A8 2.15806 0.00002 0.00005 0.00002 0.00006 2.15812 A9 2.05787 0.00001 0.00000 0.00000 0.00000 2.05787 A10 2.16250 -0.00001 0.00000 -0.00001 -0.00001 2.16249 A11 2.07950 0.00001 -0.00002 0.00006 0.00005 2.07954 A12 2.04119 0.00000 0.00002 -0.00006 -0.00004 2.04115 A13 2.06705 0.00000 0.00000 -0.00001 -0.00002 2.06703 A14 2.10169 0.00000 0.00001 0.00001 0.00001 2.10170 A15 2.11444 0.00000 0.00000 0.00001 0.00000 2.11444 A16 2.15898 0.00000 0.00000 0.00001 0.00001 2.15900 A17 2.10011 0.00000 0.00000 -0.00002 -0.00002 2.10009 A18 2.02409 0.00000 -0.00001 0.00001 0.00001 2.02410 A19 2.04639 0.00000 0.00000 0.00000 0.00000 2.04639 A20 2.07345 0.00000 0.00000 0.00001 0.00001 2.07346 A21 2.10244 0.00001 0.00000 0.00002 0.00002 2.10247 A22 2.10694 -0.00001 0.00000 -0.00003 -0.00004 2.10690 D1 -2.99857 -0.00060 0.00008 0.00002 0.00010 -2.99847 D2 0.13863 0.00060 0.00004 0.00007 0.00012 0.13875 D3 -0.37730 -0.00060 -0.00002 -0.00004 -0.00007 -0.37737 D4 2.75990 0.00060 -0.00007 0.00001 -0.00005 2.75984 D5 2.53073 0.00219 0.00000 0.00000 0.00000 2.53073 D6 -0.59731 0.00141 -0.00005 -0.00013 -0.00018 -0.59749 D7 -0.60649 0.00099 0.00004 -0.00005 -0.00001 -0.60650 D8 2.54866 0.00021 0.00000 -0.00019 -0.00019 2.54846 D9 -3.12119 -0.00037 -0.00003 -0.00009 -0.00012 -3.12132 D10 0.02179 -0.00042 -0.00004 -0.00009 -0.00013 0.02166 D11 0.00763 0.00037 0.00001 0.00003 0.00005 0.00768 D12 -3.13257 0.00032 0.00000 0.00004 0.00004 -3.13253 D13 3.13490 0.00043 0.00002 0.00009 0.00012 3.13502 D14 -0.03538 0.00047 0.00001 0.00010 0.00011 -0.03527 D15 0.00679 -0.00035 -0.00002 -0.00004 -0.00006 0.00673 D16 3.11970 -0.00031 -0.00004 -0.00003 -0.00007 3.11963 D17 -0.01383 -0.00015 -0.00001 0.00000 -0.00001 -0.01384 D18 3.12640 -0.00010 0.00000 -0.00001 -0.00001 3.12639 D19 0.00803 0.00009 -0.00002 0.00001 -0.00001 0.00802 D20 -3.13676 -0.00002 -0.00002 -0.00004 -0.00006 -3.13682 D21 -3.12973 0.00013 0.00001 0.00004 0.00005 -3.12968 D22 0.00866 0.00003 0.00002 -0.00002 0.00000 0.00866 D23 -0.01402 0.00014 0.00002 0.00002 0.00004 -0.01398 D24 -3.12685 0.00010 0.00004 0.00001 0.00005 -3.12680 D25 3.12371 0.00010 -0.00001 0.00000 -0.00002 3.12370 D26 0.01088 0.00006 0.00001 -0.00001 -0.00001 0.01087 D27 0.00580 -0.00009 0.00001 -0.00002 -0.00001 0.00579 D28 -3.13272 0.00001 0.00001 0.00003 0.00004 -3.13269 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000517 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-1.181522D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3753 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0118 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0098 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5011 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2228 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4024 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3986 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3356 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0875 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3956 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3933 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3402 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0871 -DE/DX = 0.0 ! ! A1 A(2,1,10) 115.8751 -DE/DX = 0.0 ! ! A2 A(2,1,11) 120.4209 -DE/DX = 0.0 ! ! A3 A(10,1,11) 116.8861 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.3111 -DE/DX = 0.0 ! ! A5 A(1,2,12) 122.4814 -DE/DX = 0.0 ! ! A6 A(3,2,12) 122.207 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.4406 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.6475 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.9075 -DE/DX = 0.0 ! ! A10 A(3,4,7) 123.902 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.1464 -DE/DX = 0.0 ! ! A12 A(7,4,13) 116.9515 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.4331 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.418 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.1485 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.7007 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.3275 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.9716 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.2497 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.7997 -DE/DX = 0.0 ! ! A21 A(3,8,9) 120.4611 -DE/DX = 0.0 ! ! A22 A(5,8,9) 120.7185 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -171.8052 -DE/DX = -0.0006 ! ! D2 D(10,1,2,12) 7.9431 -DE/DX = 0.0006 ! ! D3 D(11,1,2,3) -21.6179 -DE/DX = -0.0006 ! ! D4 D(11,1,2,12) 158.1305 -DE/DX = 0.0006 ! ! D5 D(1,2,3,4) 144.9999 -DE/DX = 0.0022 ! ! D6 D(1,2,3,8) -34.2236 -DE/DX = 0.0014 ! ! D7 D(12,2,3,4) -34.7492 -DE/DX = 0.001 ! ! D8 D(12,2,3,8) 146.0273 -DE/DX = 0.0002 ! ! D9 D(2,3,4,7) -178.8311 -DE/DX = -0.0004 ! ! D10 D(2,3,4,13) 1.2485 -DE/DX = -0.0004 ! ! D11 D(8,3,4,7) 0.4374 -DE/DX = 0.0004 ! ! D12 D(8,3,4,13) -179.483 -DE/DX = 0.0003 ! ! D13 D(2,3,8,5) 179.6164 -DE/DX = 0.0004 ! ! D14 D(2,3,8,9) -2.0271 -DE/DX = 0.0005 ! ! D15 D(4,3,8,5) 0.3891 -DE/DX = -0.0004 ! ! D16 D(4,3,8,9) 178.7456 -DE/DX = -0.0003 ! ! D17 D(3,4,7,6) -0.7923 -DE/DX = -0.0001 ! ! D18 D(13,4,7,6) 179.1296 -DE/DX = -0.0001 ! ! D19 D(8,5,6,7) 0.4599 -DE/DX = 0.0001 ! ! D20 D(8,5,6,14) -179.7233 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) -179.3206 -DE/DX = 0.0001 ! ! D22 D(15,5,6,14) 0.4962 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) -0.8034 -DE/DX = 0.0001 ! ! D24 D(6,5,8,9) -179.1555 -DE/DX = 0.0001 ! ! D25 D(15,5,8,3) 178.9754 -DE/DX = 0.0001 ! ! D26 D(15,5,8,9) 0.6234 -DE/DX = 0.0001 ! ! D27 D(5,6,7,4) 0.3322 -DE/DX = -0.0001 ! ! D28 D(14,6,7,4) -179.4919 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01488998 RMS(Int)= 0.00798722 Iteration 2 RMS(Cart)= 0.00018724 RMS(Int)= 0.00798640 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00798640 Iteration 1 RMS(Cart)= 0.00809556 RMS(Int)= 0.00434730 Iteration 2 RMS(Cart)= 0.00440461 RMS(Int)= 0.00485644 Iteration 3 RMS(Cart)= 0.00239685 RMS(Int)= 0.00548418 Iteration 4 RMS(Cart)= 0.00130436 RMS(Int)= 0.00589719 Iteration 5 RMS(Cart)= 0.00070985 RMS(Int)= 0.00613849 Iteration 6 RMS(Cart)= 0.00038631 RMS(Int)= 0.00627408 Iteration 7 RMS(Cart)= 0.00021023 RMS(Int)= 0.00634904 Iteration 8 RMS(Cart)= 0.00011441 RMS(Int)= 0.00639017 Iteration 9 RMS(Cart)= 0.00006227 RMS(Int)= 0.00641265 Iteration 10 RMS(Cart)= 0.00003389 RMS(Int)= 0.00642492 Iteration 11 RMS(Cart)= 0.00001844 RMS(Int)= 0.00643160 Iteration 12 RMS(Cart)= 0.00001004 RMS(Int)= 0.00643524 Iteration 13 RMS(Cart)= 0.00000546 RMS(Int)= 0.00643722 Iteration 14 RMS(Cart)= 0.00000297 RMS(Int)= 0.00643830 Iteration 15 RMS(Cart)= 0.00000162 RMS(Int)= 0.00643888 Iteration 16 RMS(Cart)= 0.00000088 RMS(Int)= 0.00643920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.534878 -0.593772 0.845299 2 6 0 0.349152 0.458492 0.901011 3 6 0 1.492908 0.285400 1.857628 4 6 0 2.712039 0.911980 1.561309 5 6 0 2.529498 -0.535569 3.864229 6 6 0 3.697717 0.112982 3.461086 7 7 0 3.800186 0.826152 2.331023 8 6 0 1.406927 -0.451414 3.043301 9 1 0 0.472688 -0.927726 3.329756 10 1 0 -1.246924 -0.534809 0.128904 11 1 0 -0.246265 -1.519601 1.127072 12 8 0 0.190323 1.483310 0.253029 13 1 0 2.795255 1.506953 0.654845 14 1 0 4.594184 0.064254 4.077105 15 1 0 2.501367 -1.086633 4.799493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.375453 0.000000 3 C 2.430981 1.501085 0.000000 4 C 3.649990 2.494970 1.402386 0.000000 5 C 4.302061 3.810869 2.403113 2.726199 0.000000 6 C 5.025605 4.229214 2.731664 2.284538 1.395665 7 N 4.797535 3.753630 2.416619 1.335624 2.412395 8 C 2.936339 2.556604 1.398609 2.399679 1.393258 9 H 2.701711 2.799225 2.163258 3.395087 2.160999 10 H 1.011784 2.032303 3.341842 4.451782 5.311686 11 H 1.009878 2.078095 2.610836 3.853921 4.020597 12 O 2.278369 1.222849 2.388819 2.897769 4.752723 13 H 3.941967 2.672693 2.152902 1.087471 3.813484 14 H 6.097938 5.316323 3.820064 3.254280 2.160563 15 H 5.009725 4.713555 3.399122 3.811125 1.085901 6 7 8 9 10 6 C 0.000000 7 N 1.340206 0.000000 8 C 2.395998 2.804853 0.000000 9 H 3.391333 3.891760 1.087076 0.000000 10 H 5.997712 5.672289 3.942536 3.654709 0.000000 11 H 4.864972 4.829681 2.746999 2.391448 1.722636 12 O 4.946842 4.216756 3.606785 3.919065 2.480703 13 H 3.260763 2.069528 3.386351 4.298503 4.559015 14 H 1.088809 2.063910 3.390172 4.304566 7.075712 15 H 2.159089 3.382162 2.164604 2.510163 6.014033 11 12 13 14 15 11 H 0.000000 12 O 3.157853 0.000000 13 H 4.316697 2.635847 0.000000 14 H 5.885681 6.002605 4.126667 0.000000 15 H 4.606910 5.711030 4.898077 2.495249 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8725918 1.2139006 0.9568460 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0304618288 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.59D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.025303 -0.017337 -0.019606 Rot= 0.999997 0.001554 0.001822 -0.000244 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.984987959 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000252319 0.000226211 0.000095113 2 6 -0.002020122 0.001017255 0.002776099 3 6 0.000813094 -0.000590848 -0.001222659 4 6 -0.000202871 0.000750002 0.000615683 5 6 -0.000034966 -0.000008136 -0.000005673 6 6 -0.000086328 0.000087735 0.000043146 7 7 -0.000002938 0.000210280 0.000024900 8 6 0.000253237 -0.000588493 -0.000353803 9 1 0.000138901 0.000038650 0.000146679 10 1 0.000031183 -0.000082336 0.000005280 11 1 0.000033876 -0.000088989 -0.000425877 12 8 0.001379660 -0.000837106 -0.001661927 13 1 -0.000044939 -0.000106130 -0.000009206 14 1 0.000013757 -0.000063030 -0.000036636 15 1 -0.000019225 0.000034936 0.000008881 ------------------------------------------------------------------- Cartesian Forces: Max 0.002776099 RMS 0.000709620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001650633 RMS 0.000356235 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 31 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00640 0.01156 0.01778 0.01839 0.02151 Eigenvalues --- 0.02433 0.02653 0.02785 0.03525 0.03774 Eigenvalues --- 0.04127 0.10999 0.12011 0.13572 0.14812 Eigenvalues --- 0.15875 0.15969 0.17538 0.20710 0.21661 Eigenvalues --- 0.22940 0.24130 0.25198 0.31817 0.34111 Eigenvalues --- 0.35076 0.35224 0.35298 0.35424 0.41592 Eigenvalues --- 0.44434 0.44910 0.46178 0.46930 0.50005 Eigenvalues --- 0.51324 0.57890 0.902231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.10793966D-04 EMin= 6.39621149D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01428658 RMS(Int)= 0.00027848 Iteration 2 RMS(Cart)= 0.00028753 RMS(Int)= 0.00005994 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005994 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59923 0.00007 0.00000 0.00125 0.00125 2.60048 R2 1.91199 -0.00003 0.00000 0.00012 0.00012 1.91212 R3 1.90839 -0.00004 0.00000 0.00015 0.00015 1.90854 R4 2.83664 0.00016 0.00000 -0.00096 -0.00096 2.83568 R5 2.31085 0.00000 0.00000 0.00042 0.00042 2.31127 R6 2.65013 0.00001 0.00000 0.00059 0.00059 2.65072 R7 2.64299 0.00011 0.00000 0.00017 0.00017 2.64316 R8 2.52396 -0.00003 0.00000 -0.00062 -0.00062 2.52335 R9 2.05502 -0.00006 0.00000 -0.00012 -0.00012 2.05490 R10 2.63742 -0.00004 0.00000 -0.00023 -0.00024 2.63719 R11 2.63288 -0.00007 0.00000 -0.00011 -0.00011 2.63276 R12 2.05206 -0.00001 0.00000 -0.00003 -0.00003 2.05203 R13 2.53262 -0.00001 0.00000 0.00042 0.00042 2.53304 R14 2.05755 -0.00001 0.00000 -0.00002 -0.00002 2.05753 R15 2.05428 -0.00010 0.00000 -0.00009 -0.00009 2.05419 A1 2.02240 -0.00003 0.00000 -0.00557 -0.00569 2.01671 A2 2.10177 0.00004 0.00000 -0.00285 -0.00297 2.09880 A3 2.03993 -0.00015 0.00000 -0.00488 -0.00502 2.03491 A4 2.01232 0.00089 0.00000 0.00377 0.00353 2.01585 A5 2.13672 -0.00025 0.00000 -0.00077 -0.00101 2.13571 A6 2.13329 -0.00059 0.00000 -0.00145 -0.00168 2.13161 A7 2.06713 -0.00015 0.00000 -0.00257 -0.00265 2.06448 A8 2.15816 0.00030 0.00000 0.00339 0.00331 2.16147 A9 2.05777 -0.00015 0.00000 -0.00049 -0.00054 2.05723 A10 2.16249 0.00014 0.00000 0.00052 0.00053 2.16302 A11 2.07956 -0.00014 0.00000 -0.00205 -0.00205 2.07751 A12 2.04113 -0.00001 0.00000 0.00153 0.00153 2.04266 A13 2.06706 0.00003 0.00000 0.00008 0.00008 2.06714 A14 2.10167 0.00000 0.00000 0.00009 0.00009 2.10175 A15 2.11444 -0.00003 0.00000 -0.00017 -0.00017 2.11427 A16 2.15896 0.00001 0.00000 0.00002 0.00001 2.15898 A17 2.10012 -0.00002 0.00000 0.00006 0.00007 2.10018 A18 2.02408 0.00001 0.00000 -0.00007 -0.00006 2.02402 A19 2.04636 -0.00008 0.00000 -0.00018 -0.00018 2.04618 A20 2.07350 0.00003 0.00000 0.00021 0.00022 2.07372 A21 2.10256 0.00015 0.00000 0.00114 0.00114 2.10370 A22 2.10680 -0.00019 0.00000 -0.00145 -0.00146 2.10535 D1 -3.02238 0.00060 0.00000 0.02548 0.02545 -2.99693 D2 0.16269 -0.00058 0.00000 -0.01383 -0.01387 0.14883 D3 -0.40134 0.00027 0.00000 -0.00280 -0.00276 -0.40410 D4 2.78374 -0.00091 0.00000 -0.04211 -0.04208 2.74165 D5 2.61799 0.00046 0.00000 0.00000 0.00000 2.61799 D6 -0.54125 0.00019 0.00000 0.02189 0.02190 -0.51935 D7 -0.56699 0.00165 0.00000 0.03925 0.03924 -0.52775 D8 2.55696 0.00138 0.00000 0.06113 0.06113 2.61809 D9 -3.13596 -0.00022 0.00000 0.01006 0.01002 -3.12594 D10 0.00513 -0.00020 0.00000 0.01099 0.01096 0.01608 D11 0.02225 0.00002 0.00000 -0.01060 -0.01059 0.01166 D12 -3.11985 0.00005 0.00000 -0.00967 -0.00966 -3.12950 D13 -3.13122 0.00022 0.00000 -0.01348 -0.01351 3.13846 D14 -0.01668 0.00015 0.00000 -0.01737 -0.01740 -0.03409 D15 -0.00718 -0.00005 0.00000 0.00828 0.00828 0.00110 D16 3.10735 -0.00011 0.00000 0.00439 0.00439 3.11174 D17 -0.01963 0.00002 0.00000 0.00571 0.00571 -0.01393 D18 3.12245 -0.00001 0.00000 0.00481 0.00479 3.12724 D19 0.01142 0.00000 0.00000 -0.00310 -0.00310 0.00833 D20 -3.13748 0.00003 0.00000 0.00012 0.00013 -3.13735 D21 -3.12454 0.00004 0.00000 -0.00313 -0.00314 -3.12767 D22 0.00974 0.00007 0.00000 0.00009 0.00009 0.00983 D23 -0.00831 0.00004 0.00000 -0.00199 -0.00199 -0.01031 D24 -3.12278 0.00010 0.00000 0.00188 0.00186 -3.12092 D25 3.12761 0.00000 0.00000 -0.00196 -0.00196 3.12565 D26 0.01314 0.00006 0.00000 0.00191 0.00190 0.01504 D27 0.00232 -0.00003 0.00000 0.00134 0.00134 0.00366 D28 -3.13225 -0.00005 0.00000 -0.00176 -0.00176 -3.13401 Item Value Threshold Converged? Maximum Force 0.001443 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.060814 0.001800 NO RMS Displacement 0.014278 0.001200 NO Predicted change in Energy=-1.064414D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.543007 -0.588012 0.852830 2 6 0 0.345280 0.461645 0.906309 3 6 0 1.485413 0.294750 1.867543 4 6 0 2.705114 0.918846 1.566869 5 6 0 2.532693 -0.540467 3.862902 6 6 0 3.698125 0.112661 3.459517 7 7 0 3.795836 0.831159 2.332150 8 6 0 1.406596 -0.452411 3.047332 9 1 0 0.474558 -0.931269 3.336521 10 1 0 -1.235147 -0.536884 0.116512 11 1 0 -0.255842 -1.512736 1.139940 12 8 0 0.214036 1.466045 0.220847 13 1 0 2.784048 1.513824 0.660103 14 1 0 4.597268 0.060985 4.071360 15 1 0 2.509205 -1.098134 4.794354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.376115 0.000000 3 C 2.433803 1.500576 0.000000 4 C 3.651131 2.492827 1.402701 0.000000 5 C 4.303803 3.811882 2.403297 2.726002 0.000000 6 C 5.027222 4.228739 2.731965 2.284321 1.395539 7 N 4.798749 3.751786 2.416950 1.335297 2.412486 8 C 2.938567 2.558489 1.398700 2.399638 1.393198 9 H 2.705917 2.804078 2.163989 3.395582 2.160028 10 H 1.011848 2.029431 3.340535 4.443911 5.313385 11 H 1.009956 2.077044 2.613117 3.855142 4.016934 12 O 2.278523 1.223071 2.387455 2.883864 4.760968 13 H 3.940070 2.667450 2.151861 1.087407 3.813294 14 H 6.099390 5.315776 3.820353 3.254020 2.160479 15 H 5.011170 4.715122 3.399191 3.810938 1.085886 6 7 8 9 10 6 C 0.000000 7 N 1.340427 0.000000 8 C 2.395894 2.804907 0.000000 9 H 3.390620 3.891761 1.087029 0.000000 10 H 5.994562 5.664926 3.946599 3.667027 0.000000 11 H 4.863765 4.830249 2.743380 2.386746 1.720096 12 O 4.945656 4.205945 3.618244 3.939849 2.474418 13 H 3.261214 2.070141 3.385604 4.298307 4.544758 14 H 1.088797 2.064053 3.390073 4.303638 7.072152 15 H 2.159015 3.382313 2.164437 2.508567 6.018087 11 12 13 14 15 11 H 0.000000 12 O 3.152563 0.000000 13 H 4.316392 2.607718 0.000000 14 H 5.884088 6.001114 4.127370 0.000000 15 H 4.601317 5.723616 4.897948 2.495253 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8721688 1.2161684 0.9553804 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0585222159 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.56D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.004949 -0.008868 -0.004498 Rot= 0.999997 0.001977 0.000711 0.000896 Ang= 0.26 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.985091316 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000805116 0.000687896 0.001005199 2 6 0.000872954 -0.000367445 -0.001194594 3 6 0.000502449 -0.001441175 -0.000630106 4 6 -0.000734845 0.001187774 0.000575516 5 6 -0.000068693 -0.000053224 0.000033334 6 6 0.000059228 0.000097941 -0.000172268 7 7 0.000159175 -0.000059481 0.000227456 8 6 0.000018394 0.000067312 -0.000011019 9 1 0.000029305 -0.000007195 0.000043206 10 1 -0.000026211 -0.000016331 -0.000020655 11 1 -0.000002297 -0.000019380 0.000012319 12 8 -0.000044377 -0.000072425 0.000055282 13 1 0.000047197 -0.000028083 0.000059385 14 1 -0.000010351 0.000015872 0.000012239 15 1 0.000003188 0.000007945 0.000004705 ------------------------------------------------------------------- Cartesian Forces: Max 0.001441175 RMS 0.000462448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001559075 RMS 0.000290490 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 31 out of 73 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= -1.03D-04 DEPred=-1.06D-04 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 9.79D-02 DXNew= 8.8882D-01 2.9370D-01 Trust test= 9.71D-01 RLast= 9.79D-02 DXMaxT set to 5.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00643 0.01188 0.01776 0.01840 0.02152 Eigenvalues --- 0.02431 0.02651 0.02786 0.03527 0.03776 Eigenvalues --- 0.04139 0.10996 0.12012 0.13571 0.14827 Eigenvalues --- 0.15877 0.15969 0.17531 0.20686 0.21668 Eigenvalues --- 0.22934 0.24127 0.25191 0.31770 0.34076 Eigenvalues --- 0.35061 0.35224 0.35297 0.35426 0.41588 Eigenvalues --- 0.44437 0.44907 0.46180 0.46927 0.49999 Eigenvalues --- 0.51344 0.57890 0.902201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.74329238D-07 EMin= 6.42942045D-03 Quartic linear search produced a step of -0.02011. Iteration 1 RMS(Cart)= 0.00077913 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000113 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60048 -0.00002 -0.00003 -0.00008 -0.00010 2.60038 R2 1.91212 0.00004 0.00000 0.00005 0.00005 1.91217 R3 1.90854 0.00001 0.00000 0.00003 0.00002 1.90856 R4 2.83568 0.00013 0.00002 0.00038 0.00040 2.83608 R5 2.31127 -0.00008 -0.00001 -0.00008 -0.00009 2.31118 R6 2.65072 -0.00008 -0.00001 -0.00033 -0.00034 2.65038 R7 2.64316 0.00002 0.00000 0.00012 0.00012 2.64328 R8 2.52335 0.00020 0.00001 0.00047 0.00048 2.52383 R9 2.05490 -0.00006 0.00000 -0.00016 -0.00016 2.05474 R10 2.63719 0.00005 0.00000 0.00018 0.00019 2.63738 R11 2.63276 -0.00002 0.00000 -0.00011 -0.00011 2.63265 R12 2.05203 0.00000 0.00000 0.00001 0.00001 2.05203 R13 2.53304 -0.00015 -0.00001 -0.00036 -0.00037 2.53267 R14 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R15 2.05419 -0.00001 0.00000 -0.00004 -0.00004 2.05415 A1 2.01671 0.00001 0.00011 0.00014 0.00025 2.01696 A2 2.09880 0.00001 0.00006 0.00025 0.00031 2.09911 A3 2.03491 -0.00001 0.00010 0.00010 0.00021 2.03511 A4 2.01585 0.00014 -0.00007 0.00052 0.00045 2.01630 A5 2.13571 -0.00011 0.00002 -0.00035 -0.00032 2.13539 A6 2.13161 -0.00003 0.00003 -0.00017 -0.00013 2.13148 A7 2.06448 0.00003 0.00005 0.00027 0.00032 2.06481 A8 2.16147 0.00000 -0.00007 -0.00017 -0.00023 2.16123 A9 2.05723 -0.00003 0.00001 -0.00010 -0.00009 2.05714 A10 2.16302 0.00000 -0.00001 0.00003 0.00002 2.16304 A11 2.07751 0.00006 0.00004 0.00041 0.00045 2.07796 A12 2.04266 -0.00006 -0.00003 -0.00044 -0.00047 2.04219 A13 2.06714 -0.00001 0.00000 -0.00007 -0.00007 2.06707 A14 2.10175 0.00000 0.00000 0.00006 0.00005 2.10181 A15 2.11427 0.00000 0.00000 0.00002 0.00002 2.11429 A16 2.15898 0.00001 0.00000 0.00002 0.00002 2.15900 A17 2.10018 -0.00002 0.00000 -0.00015 -0.00015 2.10003 A18 2.02402 0.00001 0.00000 0.00012 0.00012 2.02414 A19 2.04618 0.00000 0.00000 -0.00001 -0.00001 2.04617 A20 2.07372 0.00004 0.00000 0.00013 0.00013 2.07385 A21 2.10370 0.00003 -0.00002 0.00031 0.00028 2.10398 A22 2.10535 -0.00007 0.00003 -0.00044 -0.00041 2.10494 D1 -2.99693 -0.00044 -0.00051 -0.00041 -0.00092 -2.99785 D2 0.14883 0.00044 0.00028 -0.00065 -0.00038 0.14845 D3 -0.40410 -0.00043 0.00006 0.00054 0.00060 -0.40350 D4 2.74165 0.00044 0.00085 0.00030 0.00115 2.74280 D5 2.61799 0.00156 0.00000 0.00000 0.00000 2.61799 D6 -0.51935 0.00099 -0.00044 -0.00104 -0.00148 -0.52084 D7 -0.52775 0.00069 -0.00079 0.00024 -0.00055 -0.52830 D8 2.61809 0.00012 -0.00123 -0.00080 -0.00203 2.61606 D9 -3.12594 -0.00027 -0.00020 -0.00097 -0.00117 -3.12711 D10 0.01608 -0.00030 -0.00022 -0.00102 -0.00124 0.01484 D11 0.01166 0.00026 0.00021 0.00001 0.00023 0.01189 D12 -3.12950 0.00023 0.00019 -0.00004 0.00016 -3.12935 D13 3.13846 0.00031 0.00027 0.00062 0.00089 3.13935 D14 -0.03409 0.00034 0.00035 0.00062 0.00097 -0.03311 D15 0.00110 -0.00026 -0.00017 -0.00042 -0.00059 0.00051 D16 3.11174 -0.00023 -0.00009 -0.00042 -0.00051 3.11123 D17 -0.01393 -0.00010 -0.00011 0.00034 0.00022 -0.01371 D18 3.12724 -0.00007 -0.00010 0.00039 0.00029 3.12753 D19 0.00833 0.00006 0.00006 -0.00012 -0.00006 0.00827 D20 -3.13735 -0.00003 0.00000 -0.00050 -0.00051 -3.13786 D21 -3.12767 0.00010 0.00006 0.00013 0.00019 -3.12748 D22 0.00983 0.00001 0.00000 -0.00025 -0.00026 0.00958 D23 -0.01031 0.00011 0.00004 0.00047 0.00051 -0.00979 D24 -3.12092 0.00008 -0.00004 0.00045 0.00042 -3.12050 D25 3.12565 0.00007 0.00004 0.00022 0.00026 3.12591 D26 0.01504 0.00004 -0.00004 0.00020 0.00016 0.01521 D27 0.00366 -0.00007 -0.00003 -0.00028 -0.00031 0.00335 D28 -3.13401 0.00001 0.00004 0.00009 0.00012 -3.13389 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.002224 0.001800 NO RMS Displacement 0.000779 0.001200 YES Predicted change in Energy=-3.330451D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.543214 -0.588143 0.852107 2 6 0 0.345148 0.461345 0.906278 3 6 0 1.485905 0.294090 1.867041 4 6 0 2.705352 0.918413 1.566643 5 6 0 2.532854 -0.540386 3.862995 6 6 0 3.698301 0.112990 3.459708 7 7 0 3.796061 0.831300 2.332455 8 6 0 1.406951 -0.452530 3.047236 9 1 0 0.475029 -0.931339 3.336808 10 1 0 -1.236170 -0.536116 0.116584 11 1 0 -0.256500 -1.513162 1.138763 12 8 0 0.213195 1.466407 0.222005 13 1 0 2.784887 1.513152 0.659873 14 1 0 4.597157 0.061814 4.072017 15 1 0 2.509221 -1.097835 4.794578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.376062 0.000000 3 C 2.434286 1.500788 0.000000 4 C 3.651500 2.493101 1.402523 0.000000 5 C 4.304640 3.812046 2.403391 2.726001 0.000000 6 C 5.028083 4.229065 2.732048 2.284370 1.395639 7 N 4.799537 3.752286 2.417029 1.335553 2.412420 8 C 2.939409 2.558573 1.398762 2.399476 1.393140 9 H 2.707090 2.804267 2.164200 3.395498 2.159714 10 H 1.011874 2.029560 3.341112 4.444539 5.314241 11 H 1.009968 2.077187 2.613909 3.855931 4.018486 12 O 2.278236 1.223025 2.387522 2.884302 4.760761 13 H 3.940641 2.668208 2.151911 1.087323 3.813204 14 H 6.100302 5.316118 3.820441 3.254165 2.160482 15 H 5.012008 4.715202 3.399280 3.810943 1.085889 6 7 8 9 10 6 C 0.000000 7 N 1.340234 0.000000 8 C 2.395878 2.804814 0.000000 9 H 3.390459 3.891642 1.087009 0.000000 10 H 5.995567 5.665974 3.947379 3.668003 0.000000 11 H 4.865347 4.831630 2.744864 2.388525 1.720239 12 O 4.945748 4.206458 3.617915 3.939510 2.474242 13 H 3.260959 2.070006 3.385574 4.298483 4.545719 14 H 1.088800 2.063963 3.390006 4.303351 7.073237 15 H 2.159140 3.382244 2.164398 2.508138 6.018896 11 12 13 14 15 11 H 0.000000 12 O 3.152600 0.000000 13 H 4.317168 2.609121 0.000000 14 H 5.885789 6.001217 4.127158 0.000000 15 H 4.602900 5.723242 4.897859 2.495267 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8727405 1.2158165 0.9552724 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0436544008 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.56D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.000088 0.000128 0.000145 Rot= 1.000000 -0.000080 -0.000022 -0.000061 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.985091648 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000771167 0.000616645 0.001060895 2 6 0.000892296 -0.000358336 -0.001152768 3 6 0.000313423 -0.001464447 -0.000600755 4 6 -0.000492101 0.001188530 0.000655085 5 6 -0.000023807 -0.000011760 0.000008651 6 6 0.000008082 0.000034815 -0.000035950 7 7 0.000025233 -0.000021014 0.000032800 8 6 0.000028020 0.000011059 0.000001422 9 1 -0.000002613 -0.000006419 0.000002631 10 1 0.000009441 -0.000009955 -0.000002329 11 1 -0.000001962 -0.000007687 0.000008669 12 8 -0.000000577 0.000003422 0.000002619 13 1 0.000007349 0.000002269 0.000013727 14 1 0.000003567 0.000010201 0.000002577 15 1 0.000004817 0.000012676 0.000002726 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464447 RMS 0.000448428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001540720 RMS 0.000283237 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 31 out of 73 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= -3.33D-07 DEPred=-3.33D-07 R= 9.99D-01 Trust test= 9.99D-01 RLast= 4.23D-03 DXMaxT set to 5.28D-01 ITU= 0 1 0 Eigenvalues --- 0.00647 0.01270 0.01795 0.01843 0.02196 Eigenvalues --- 0.02439 0.02667 0.02784 0.03520 0.03784 Eigenvalues --- 0.04118 0.10988 0.11939 0.13379 0.14128 Eigenvalues --- 0.15864 0.15962 0.17716 0.20692 0.21658 Eigenvalues --- 0.22742 0.24121 0.25384 0.31516 0.33192 Eigenvalues --- 0.34946 0.35220 0.35297 0.35456 0.41559 Eigenvalues --- 0.44301 0.45115 0.46175 0.47035 0.50145 Eigenvalues --- 0.50429 0.57889 0.903091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.77621035D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99959 0.00041 Iteration 1 RMS(Cart)= 0.00015152 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60038 -0.00002 0.00000 -0.00003 -0.00003 2.60035 R2 1.91217 0.00000 0.00000 0.00000 0.00000 1.91217 R3 1.90856 0.00000 0.00000 0.00000 0.00000 1.90857 R4 2.83608 -0.00001 0.00000 -0.00001 -0.00001 2.83607 R5 2.31118 0.00001 0.00000 0.00000 0.00000 2.31119 R6 2.65038 -0.00002 0.00000 -0.00007 -0.00007 2.65031 R7 2.64328 0.00000 0.00000 0.00001 0.00001 2.64329 R8 2.52383 0.00003 0.00000 0.00011 0.00011 2.52394 R9 2.05474 -0.00001 0.00000 -0.00004 -0.00004 2.05470 R10 2.63738 0.00002 0.00000 0.00006 0.00006 2.63744 R11 2.63265 -0.00001 0.00000 -0.00005 -0.00005 2.63260 R12 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R13 2.53267 -0.00002 0.00000 -0.00008 -0.00008 2.53259 R14 2.05753 0.00000 0.00000 0.00002 0.00002 2.05755 R15 2.05415 0.00001 0.00000 0.00002 0.00002 2.05417 A1 2.01696 -0.00001 0.00000 -0.00011 -0.00011 2.01685 A2 2.09911 0.00001 0.00000 0.00001 0.00001 2.09912 A3 2.03511 0.00000 0.00000 -0.00003 -0.00003 2.03508 A4 2.01630 -0.00001 0.00000 -0.00002 -0.00002 2.01628 A5 2.13539 0.00001 0.00000 0.00002 0.00002 2.13542 A6 2.13148 -0.00001 0.00000 0.00000 0.00000 2.13147 A7 2.06481 -0.00002 0.00000 -0.00008 -0.00008 2.06473 A8 2.16123 0.00001 0.00000 0.00003 0.00003 2.16127 A9 2.05714 0.00001 0.00000 0.00004 0.00004 2.05718 A10 2.16304 -0.00002 0.00000 -0.00006 -0.00006 2.16297 A11 2.07796 0.00003 0.00000 0.00016 0.00016 2.07812 A12 2.04219 -0.00001 0.00000 -0.00010 -0.00010 2.04209 A13 2.06707 -0.00001 0.00000 -0.00004 -0.00004 2.06703 A14 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A15 2.11429 0.00001 0.00000 0.00005 0.00005 2.11434 A16 2.15900 0.00000 0.00000 0.00003 0.00003 2.15903 A17 2.10003 -0.00001 0.00000 -0.00006 -0.00006 2.09998 A18 2.02414 0.00000 0.00000 0.00003 0.00003 2.02417 A19 2.04617 0.00000 0.00000 0.00001 0.00001 2.04618 A20 2.07385 0.00001 0.00000 0.00002 0.00002 2.07387 A21 2.10398 0.00000 0.00000 -0.00002 -0.00002 2.10396 A22 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 D1 -2.99785 -0.00041 0.00000 0.00039 0.00039 -2.99746 D2 0.14845 0.00043 0.00000 0.00043 0.00043 0.14888 D3 -0.40350 -0.00042 0.00000 0.00012 0.00012 -0.40338 D4 2.74280 0.00043 0.00000 0.00016 0.00016 2.74296 D5 2.61799 0.00154 0.00000 0.00000 0.00000 2.61799 D6 -0.52084 0.00100 0.00000 0.00023 0.00023 -0.52060 D7 -0.52830 0.00070 0.00000 -0.00003 -0.00003 -0.52833 D8 2.61606 0.00015 0.00000 0.00020 0.00020 2.61626 D9 -3.12711 -0.00025 0.00000 0.00023 0.00023 -3.12688 D10 0.01484 -0.00028 0.00000 0.00033 0.00033 0.01517 D11 0.01189 0.00026 0.00000 0.00001 0.00001 0.01190 D12 -3.12935 0.00023 0.00000 0.00011 0.00011 -3.12924 D13 3.13935 0.00030 0.00000 -0.00015 -0.00015 3.13920 D14 -0.03311 0.00033 0.00000 -0.00011 -0.00011 -0.03322 D15 0.00051 -0.00024 0.00000 0.00008 0.00008 0.00059 D16 3.11123 -0.00021 0.00000 0.00012 0.00012 3.11135 D17 -0.01371 -0.00010 0.00000 -0.00010 -0.00010 -0.01380 D18 3.12753 -0.00008 0.00000 -0.00019 -0.00019 3.12734 D19 0.00827 0.00006 0.00000 0.00000 0.00000 0.00827 D20 -3.13786 -0.00001 0.00000 0.00001 0.00001 -3.13785 D21 -3.12748 0.00009 0.00000 0.00002 0.00002 -3.12746 D22 0.00958 0.00002 0.00000 0.00002 0.00002 0.00960 D23 -0.00979 0.00010 0.00000 -0.00009 -0.00009 -0.00988 D24 -3.12050 0.00007 0.00000 -0.00013 -0.00013 -3.12063 D25 3.12591 0.00007 0.00000 -0.00011 -0.00011 3.12580 D26 0.01521 0.00004 0.00000 -0.00014 -0.00014 0.01506 D27 0.00335 -0.00006 0.00000 0.00009 0.00009 0.00344 D28 -3.13389 0.00001 0.00000 0.00009 0.00009 -3.13380 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000597 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-2.136466D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3761 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0119 -DE/DX = 0.0 ! ! R3 R(1,11) 1.01 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5008 -DE/DX = 0.0 ! ! R5 R(2,12) 1.223 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4025 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3988 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3356 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0873 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3956 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3931 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3402 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,10) 115.5636 -DE/DX = 0.0 ! ! A2 A(2,1,11) 120.2704 -DE/DX = 0.0 ! ! A3 A(10,1,11) 116.6035 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.5257 -DE/DX = 0.0 ! ! A5 A(1,2,12) 122.349 -DE/DX = 0.0 ! ! A6 A(3,2,12) 122.1247 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.3049 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.8294 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.8655 -DE/DX = 0.0 ! ! A10 A(3,4,7) 123.9329 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.0583 -DE/DX = 0.0 ! ! A12 A(7,4,13) 117.0088 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.4344 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.4247 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.14 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.7015 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.3231 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.9749 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.2369 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.8227 -DE/DX = 0.0 ! ! A21 A(3,8,9) 120.5491 -DE/DX = 0.0 ! ! A22 A(5,8,9) 120.6043 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -171.7642 -DE/DX = -0.0004 ! ! D2 D(10,1,2,12) 8.5056 -DE/DX = 0.0004 ! ! D3 D(11,1,2,3) -23.119 -DE/DX = -0.0004 ! ! D4 D(11,1,2,12) 157.1509 -DE/DX = 0.0004 ! ! D5 D(1,2,3,4) 150.0 -DE/DX = 0.0015 ! ! D6 D(1,2,3,8) -29.8417 -DE/DX = 0.001 ! ! D7 D(12,2,3,4) -30.2693 -DE/DX = 0.0007 ! ! D8 D(12,2,3,8) 149.8891 -DE/DX = 0.0002 ! ! D9 D(2,3,4,7) -179.1701 -DE/DX = -0.0003 ! ! D10 D(2,3,4,13) 0.8505 -DE/DX = -0.0003 ! ! D11 D(8,3,4,7) 0.6811 -DE/DX = 0.0003 ! ! D12 D(8,3,4,13) -179.2984 -DE/DX = 0.0002 ! ! D13 D(2,3,8,5) 179.8715 -DE/DX = 0.0003 ! ! D14 D(2,3,8,9) -1.8971 -DE/DX = 0.0003 ! ! D15 D(4,3,8,5) 0.0292 -DE/DX = -0.0002 ! ! D16 D(4,3,8,9) 178.2606 -DE/DX = -0.0002 ! ! D17 D(3,4,7,6) -0.7853 -DE/DX = -0.0001 ! ! D18 D(13,4,7,6) 179.1945 -DE/DX = -0.0001 ! ! D19 D(8,5,6,7) 0.4737 -DE/DX = 0.0001 ! ! D20 D(8,5,6,14) -179.7861 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) -179.1915 -DE/DX = 0.0001 ! ! D22 D(15,5,6,14) 0.5487 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) -0.5611 -DE/DX = 0.0001 ! ! D24 D(6,5,8,9) -178.7914 -DE/DX = 0.0001 ! ! D25 D(15,5,8,3) 179.1016 -DE/DX = 0.0001 ! ! D26 D(15,5,8,9) 0.8712 -DE/DX = 0.0 ! ! D27 D(5,6,7,4) 0.192 -DE/DX = -0.0001 ! ! D28 D(14,6,7,4) -179.5586 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01484574 RMS(Int)= 0.00798605 Iteration 2 RMS(Cart)= 0.00018801 RMS(Int)= 0.00798522 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00798522 Iteration 1 RMS(Cart)= 0.00806998 RMS(Int)= 0.00434530 Iteration 2 RMS(Cart)= 0.00438976 RMS(Int)= 0.00485416 Iteration 3 RMS(Cart)= 0.00238806 RMS(Int)= 0.00548140 Iteration 4 RMS(Cart)= 0.00129913 RMS(Int)= 0.00589391 Iteration 5 RMS(Cart)= 0.00070674 RMS(Int)= 0.00613483 Iteration 6 RMS(Cart)= 0.00038447 RMS(Int)= 0.00627014 Iteration 7 RMS(Cart)= 0.00020915 RMS(Int)= 0.00634493 Iteration 8 RMS(Cart)= 0.00011378 RMS(Int)= 0.00638594 Iteration 9 RMS(Cart)= 0.00006189 RMS(Int)= 0.00640835 Iteration 10 RMS(Cart)= 0.00003367 RMS(Int)= 0.00642057 Iteration 11 RMS(Cart)= 0.00001832 RMS(Int)= 0.00642722 Iteration 12 RMS(Cart)= 0.00000996 RMS(Int)= 0.00643085 Iteration 13 RMS(Cart)= 0.00000542 RMS(Int)= 0.00643282 Iteration 14 RMS(Cart)= 0.00000295 RMS(Int)= 0.00643389 Iteration 15 RMS(Cart)= 0.00000160 RMS(Int)= 0.00643447 Iteration 16 RMS(Cart)= 0.00000087 RMS(Int)= 0.00643479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.561127 -0.573864 0.872807 2 6 0 0.366160 0.442989 0.880578 3 6 0 1.503061 0.273253 1.845461 4 6 0 2.712974 0.926623 1.569061 5 6 0 2.534963 -0.547589 3.855021 6 6 0 3.695079 0.125895 3.469784 7 7 0 3.794921 0.853557 2.348804 8 6 0 1.418604 -0.474034 3.024893 9 1 0 0.489645 -0.965803 3.302090 10 1 0 -1.266964 -0.515527 0.150090 11 1 0 -0.302547 -1.501120 1.178540 12 8 0 0.242702 1.444657 0.189763 13 1 0 2.792810 1.532149 0.669507 14 1 0 4.586370 0.086808 4.093969 15 1 0 2.507525 -1.107996 4.784722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.376195 0.000000 3 C 2.434036 1.500784 0.000000 4 C 3.668237 2.493079 1.402561 0.000000 5 C 4.298844 3.812121 2.403526 2.725913 0.000000 6 C 5.034803 4.229212 2.732231 2.284391 1.395657 7 N 4.815729 3.752420 2.417174 1.335645 2.412342 8 C 2.925880 2.558643 1.398796 2.399308 1.393119 9 H 2.675660 2.804223 2.164265 3.395270 2.159620 10 H 1.011894 2.029645 3.342079 4.464659 5.308690 11 H 1.010020 2.077381 2.617900 3.890990 4.015499 12 O 2.277524 1.223031 2.387891 2.876293 4.760002 13 H 3.965541 2.668230 2.152009 1.087306 3.813044 14 H 6.108117 5.316288 3.820647 3.254237 2.160516 15 H 5.000500 4.715224 3.399420 3.810821 1.085887 6 7 8 9 10 6 C 0.000000 7 N 1.340170 0.000000 8 C 2.395868 2.804724 0.000000 9 H 3.390388 3.891487 1.087032 0.000000 10 H 6.004470 5.686072 3.934271 3.636417 0.000000 11 H 4.886511 4.868600 2.725121 2.328862 1.720233 12 O 4.941313 4.198704 3.619679 3.944348 2.474467 13 H 3.260857 2.069964 3.385419 4.298236 4.576521 14 H 1.088822 2.063951 3.390016 4.303279 7.083679 15 H 2.159128 3.382125 2.164407 2.508038 6.006463 11 12 13 14 15 11 H 0.000000 12 O 3.154771 0.000000 13 H 4.363608 2.596316 0.000000 14 H 5.909547 5.996167 4.127082 0.000000 15 H 4.588638 5.723557 4.897627 2.495253 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8753664 1.2194021 0.9522193 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0827933207 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.57D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.024976 -0.018972 -0.019630 Rot= 0.999997 0.001639 0.001828 -0.000285 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.985220195 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000101110 -0.000061833 -0.000358508 2 6 -0.002426074 0.001342629 0.003124850 3 6 0.000741315 -0.000011655 -0.000844063 4 6 -0.000033239 0.000222029 0.000261704 5 6 -0.000065478 -0.000014708 0.000010746 6 6 -0.000075293 0.000084320 0.000045181 7 7 -0.000018100 0.000221988 0.000025136 8 6 0.000251434 -0.000561850 -0.000380902 9 1 0.000179702 0.000023936 0.000180723 10 1 0.000034085 -0.000086836 -0.000001800 11 1 -0.000007428 -0.000103336 -0.000417962 12 8 0.001363445 -0.000923590 -0.001598760 13 1 -0.000039862 -0.000098600 -0.000012778 14 1 0.000016277 -0.000064371 -0.000039967 15 1 -0.000021895 0.000031877 0.000006401 ------------------------------------------------------------------- Cartesian Forces: Max 0.003124850 RMS 0.000747100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001344544 RMS 0.000356611 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 32 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00648 0.01270 0.01794 0.01842 0.02196 Eigenvalues --- 0.02439 0.02667 0.02783 0.03520 0.03784 Eigenvalues --- 0.04118 0.10987 0.11938 0.13378 0.14129 Eigenvalues --- 0.15863 0.15962 0.17723 0.20688 0.21650 Eigenvalues --- 0.22726 0.24121 0.25381 0.31517 0.33174 Eigenvalues --- 0.34945 0.35219 0.35297 0.35454 0.41557 Eigenvalues --- 0.44300 0.45112 0.46172 0.47035 0.50151 Eigenvalues --- 0.50428 0.57890 0.903111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.05410772D-04 EMin= 6.47594957D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01353755 RMS(Int)= 0.00024661 Iteration 2 RMS(Cart)= 0.00025408 RMS(Int)= 0.00005296 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005296 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60063 0.00009 0.00000 0.00108 0.00108 2.60171 R2 1.91220 -0.00002 0.00000 0.00013 0.00013 1.91233 R3 1.90866 -0.00004 0.00000 0.00011 0.00011 1.90877 R4 2.83607 0.00025 0.00000 -0.00013 -0.00013 2.83594 R5 2.31119 0.00001 0.00000 0.00035 0.00035 2.31154 R6 2.65046 0.00000 0.00000 0.00055 0.00055 2.65101 R7 2.64334 0.00012 0.00000 0.00018 0.00019 2.64353 R8 2.52400 -0.00004 0.00000 -0.00061 -0.00061 2.52339 R9 2.05471 -0.00005 0.00000 -0.00008 -0.00008 2.05463 R10 2.63741 -0.00003 0.00000 -0.00030 -0.00031 2.63710 R11 2.63261 -0.00008 0.00000 0.00003 0.00003 2.63265 R12 2.05203 -0.00001 0.00000 -0.00001 -0.00001 2.05202 R13 2.53255 0.00000 0.00000 0.00042 0.00042 2.53297 R14 2.05758 -0.00001 0.00000 -0.00010 -0.00010 2.05748 R15 2.05419 -0.00012 0.00000 -0.00027 -0.00027 2.05393 A1 2.01689 -0.00005 0.00000 -0.00459 -0.00466 2.01222 A2 2.09917 0.00008 0.00000 -0.00199 -0.00206 2.09711 A3 2.03499 -0.00017 0.00000 -0.00433 -0.00442 2.03057 A4 2.01584 0.00099 0.00000 0.00488 0.00465 2.02049 A5 2.13406 -0.00023 0.00000 -0.00102 -0.00124 2.13282 A6 2.13204 -0.00068 0.00000 -0.00203 -0.00225 2.12979 A7 2.06474 -0.00024 0.00000 -0.00234 -0.00239 2.06235 A8 2.16130 0.00038 0.00000 0.00345 0.00340 2.16470 A9 2.05682 -0.00014 0.00000 -0.00068 -0.00072 2.05611 A10 2.16308 0.00014 0.00000 0.00079 0.00080 2.16388 A11 2.07808 -0.00013 0.00000 -0.00227 -0.00227 2.07582 A12 2.04202 -0.00001 0.00000 0.00148 0.00147 2.04349 A13 2.06706 0.00003 0.00000 0.00022 0.00022 2.06728 A14 2.10176 0.00000 0.00000 0.00020 0.00020 2.10196 A15 2.11434 -0.00003 0.00000 -0.00042 -0.00042 2.11392 A16 2.15894 0.00001 0.00000 -0.00008 -0.00009 2.15885 A17 2.10003 -0.00002 0.00000 0.00017 0.00017 2.10020 A18 2.02418 0.00001 0.00000 -0.00007 -0.00007 2.02412 A19 2.04617 -0.00007 0.00000 -0.00025 -0.00026 2.04591 A20 2.07402 0.00003 0.00000 0.00020 0.00021 2.07423 A21 2.10400 0.00021 0.00000 0.00199 0.00198 2.10599 A22 2.10479 -0.00024 0.00000 -0.00228 -0.00229 2.10250 D1 -3.02136 0.00078 0.00000 0.02188 0.02186 -2.99950 D2 0.17281 -0.00075 0.00000 -0.01670 -0.01673 0.15608 D3 -0.42733 0.00046 0.00000 -0.00016 -0.00013 -0.42746 D4 2.76684 -0.00107 0.00000 -0.03873 -0.03872 2.72812 D5 2.70526 -0.00020 0.00000 0.00000 0.00000 2.70526 D6 -0.46437 -0.00023 0.00000 0.01886 0.01887 -0.44550 D7 -0.48885 0.00134 0.00000 0.03856 0.03855 -0.45029 D8 2.62471 0.00132 0.00000 0.05742 0.05742 2.68213 D9 -3.14147 -0.00011 0.00000 0.00735 0.00731 -3.13416 D10 -0.00133 -0.00006 0.00000 0.00793 0.00790 0.00657 D11 0.02646 -0.00010 0.00000 -0.01044 -0.01044 0.01602 D12 -3.11658 -0.00005 0.00000 -0.00986 -0.00985 -3.12643 D13 -3.12699 0.00009 0.00000 -0.01150 -0.01153 -3.13851 D14 -0.01461 0.00002 0.00000 -0.01517 -0.01520 -0.02980 D15 -0.01331 0.00006 0.00000 0.00726 0.00725 -0.00606 D16 3.09907 -0.00001 0.00000 0.00359 0.00358 3.10265 D17 -0.01959 0.00007 0.00000 0.00651 0.00651 -0.01308 D18 3.12342 0.00002 0.00000 0.00595 0.00593 3.12935 D19 0.01167 -0.00002 0.00000 -0.00306 -0.00306 0.00861 D20 -3.13852 0.00003 0.00000 -0.00034 -0.00034 -3.13886 D21 -3.12231 0.00000 0.00000 -0.00308 -0.00309 -3.12539 D22 0.01069 0.00006 0.00000 -0.00036 -0.00036 0.01032 D23 -0.00421 -0.00001 0.00000 -0.00105 -0.00105 -0.00527 D24 -3.11658 0.00006 0.00000 0.00255 0.00253 -3.11404 D25 3.12971 -0.00003 0.00000 -0.00103 -0.00102 3.12869 D26 0.01735 0.00004 0.00000 0.00257 0.00256 0.01991 D27 -0.00003 -0.00001 0.00000 0.00044 0.00044 0.00041 D28 -3.13337 -0.00006 0.00000 -0.00218 -0.00218 -3.13554 Item Value Threshold Converged? Maximum Force 0.001437 0.000450 NO RMS Force 0.000357 0.000300 NO Maximum Displacement 0.054598 0.001800 NO RMS Displacement 0.013511 0.001200 NO Predicted change in Energy=-1.036018D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.569775 -0.567536 0.877404 2 6 0 0.362292 0.445710 0.885768 3 6 0 1.496339 0.280912 1.854752 4 6 0 2.706645 0.932574 1.574590 5 6 0 2.538940 -0.552057 3.854069 6 6 0 3.695936 0.126540 3.469011 7 7 0 3.790788 0.859370 2.350705 8 6 0 1.419051 -0.475525 3.028948 9 1 0 0.492849 -0.970125 3.309751 10 1 0 -1.258029 -0.515765 0.137339 11 1 0 -0.314786 -1.494119 1.188343 12 8 0 0.265708 1.426248 0.160871 13 1 0 2.782423 1.537118 0.674076 14 1 0 4.589666 0.085564 4.089488 15 1 0 2.516129 -1.118910 4.779975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.376767 0.000000 3 C 2.438012 1.500717 0.000000 4 C 3.670331 2.491487 1.402853 0.000000 5 C 4.304055 3.813679 2.403773 2.725487 0.000000 6 C 5.039292 4.229445 2.732745 2.284124 1.395494 7 N 4.818838 3.751232 2.417661 1.335320 2.412334 8 C 2.931389 2.560984 1.398895 2.399124 1.393137 9 H 2.684691 2.810219 2.165435 3.395872 2.158136 10 H 1.011963 2.027318 3.342266 4.458926 5.313414 11 H 1.010078 2.076758 2.622023 3.894492 4.017129 12 O 2.277417 1.223216 2.386520 2.863650 4.766653 13 H 3.963350 2.663272 2.150828 1.087263 3.812648 14 H 6.112599 5.316411 3.821111 3.253907 2.160431 15 H 5.005685 4.717192 3.399472 3.810430 1.085884 6 7 8 9 10 6 C 0.000000 7 N 1.340390 0.000000 8 C 2.395901 2.804834 0.000000 9 H 3.389367 3.891430 1.086891 0.000000 10 H 6.004529 5.681597 3.940785 3.651879 0.000000 11 H 4.890181 4.872959 2.726087 2.329638 1.717991 12 O 4.939585 4.188426 3.629436 3.963539 2.468551 13 H 3.261273 2.070562 3.384514 4.298279 4.563734 14 H 1.088772 2.064061 3.390039 4.301904 7.083546 15 H 2.159101 3.382263 2.164167 2.505465 6.013495 11 12 13 14 15 11 H 0.000000 12 O 3.149796 0.000000 13 H 4.364123 2.570900 0.000000 14 H 5.913179 5.994004 4.127733 0.000000 15 H 4.588538 5.733964 4.897326 2.495413 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8759225 1.2206561 0.9506395 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0693807913 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.54D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.005559 -0.008961 -0.004460 Rot= 0.999998 0.001826 0.000735 0.000742 Ang= 0.24 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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. EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -416.985321507 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000312528 0.000437851 0.000683110 2 6 0.000433057 -0.000338283 -0.000751403 3 6 0.000234891 -0.000757447 -0.000246169 4 6 -0.000551864 0.000645283 0.000127856 5 6 -0.000122804 -0.000079467 0.000023715 6 6 0.000034386 0.000139300 -0.000151544 7 7 0.000141828 -0.000116474 0.000172191 8 6 0.000101036 0.000064425 -0.000026948 9 1 -0.000030885 -0.000043216 0.000000881 10 1 0.000045053 -0.000002146 -0.000034044 11 1 -0.000021133 -0.000010162 0.000038152 12 8 -0.000026568 0.000014827 0.000040789 13 1 0.000056256 0.000014240 0.000092270 14 1 0.000009019 0.000007410 0.000026326 15 1 0.000010258 0.000023860 0.000004818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000757447 RMS 0.000267388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000871161 RMS 0.000168174 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 32 out of 73 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= -1.01D-04 DEPred=-1.04D-04 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 9.15D-02 DXNew= 8.8882D-01 2.7456D-01 Trust test= 9.78D-01 RLast= 9.15D-02 DXMaxT set to 5.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00648 0.01248 0.01809 0.01832 0.02191 Eigenvalues --- 0.02444 0.02669 0.02791 0.03524 0.03782 Eigenvalues --- 0.04196 0.10986 0.11935 0.13445 0.14115 Eigenvalues --- 0.15865 0.15962 0.17721 0.20789 0.21663 Eigenvalues --- 0.22723 0.24123 0.25407 0.31476 0.33265 Eigenvalues --- 0.34945 0.35220 0.35297 0.35469 0.41561 Eigenvalues --- 0.44318 0.45163 0.46174 0.47054 0.50164 Eigenvalues --- 0.50432 0.57891 0.903091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.11967498D-06 EMin= 6.48066669D-03 Quartic linear search produced a step of -0.01358. Iteration 1 RMS(Cart)= 0.00109904 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000071 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60171 -0.00014 -0.00001 -0.00017 -0.00018 2.60153 R2 1.91233 0.00000 0.00000 0.00004 0.00004 1.91238 R3 1.90877 0.00001 0.00000 0.00001 0.00001 1.90878 R4 2.83594 -0.00006 0.00000 -0.00003 -0.00003 2.83592 R5 2.31154 -0.00001 0.00000 -0.00004 -0.00005 2.31150 R6 2.65101 -0.00008 -0.00001 -0.00041 -0.00041 2.65060 R7 2.64353 -0.00004 0.00000 0.00006 0.00005 2.64358 R8 2.52339 0.00018 0.00001 0.00061 0.00062 2.52400 R9 2.05463 -0.00007 0.00000 -0.00024 -0.00024 2.05439 R10 2.63710 0.00007 0.00000 0.00031 0.00032 2.63742 R11 2.63265 -0.00007 0.00000 -0.00030 -0.00030 2.63235 R12 2.05202 -0.00001 0.00000 -0.00001 -0.00001 2.05201 R13 2.53297 -0.00011 -0.00001 -0.00041 -0.00041 2.53256 R14 2.05748 0.00002 0.00000 0.00008 0.00008 2.05756 R15 2.05393 0.00005 0.00000 0.00011 0.00011 2.05404 A1 2.01222 -0.00007 0.00006 -0.00061 -0.00054 2.01168 A2 2.09711 0.00004 0.00003 0.00020 0.00023 2.09734 A3 2.03057 0.00001 0.00006 -0.00007 -0.00001 2.03056 A4 2.02049 -0.00014 -0.00006 -0.00043 -0.00049 2.02000 A5 2.13282 0.00007 0.00002 0.00006 0.00008 2.13290 A6 2.12979 0.00006 0.00003 0.00037 0.00040 2.13019 A7 2.06235 0.00001 0.00003 0.00003 0.00007 2.06241 A8 2.16470 -0.00006 -0.00005 -0.00024 -0.00028 2.16441 A9 2.05611 0.00005 0.00001 0.00022 0.00023 2.05634 A10 2.16388 -0.00008 -0.00001 -0.00031 -0.00032 2.16356 A11 2.07582 0.00012 0.00003 0.00084 0.00087 2.07669 A12 2.04349 -0.00005 -0.00002 -0.00054 -0.00056 2.04293 A13 2.06728 -0.00003 0.00000 -0.00021 -0.00021 2.06707 A14 2.10196 0.00001 0.00000 -0.00005 -0.00005 2.10192 A15 2.11392 0.00003 0.00001 0.00025 0.00026 2.11417 A16 2.15885 0.00002 0.00000 0.00014 0.00014 2.15899 A17 2.10020 -0.00003 0.00000 -0.00031 -0.00031 2.09990 A18 2.02412 0.00001 0.00000 0.00017 0.00017 2.02429 A19 2.04591 0.00001 0.00000 0.00005 0.00006 2.04597 A20 2.07423 0.00003 0.00000 0.00010 0.00010 2.07433 A21 2.10599 -0.00002 -0.00003 -0.00007 -0.00009 2.10589 A22 2.10250 -0.00002 0.00003 -0.00003 0.00000 2.10250 D1 -2.99950 -0.00021 -0.00030 0.00208 0.00178 -2.99771 D2 0.15608 0.00029 0.00023 0.00181 0.00204 0.15812 D3 -0.42746 -0.00022 0.00000 0.00118 0.00119 -0.42628 D4 2.72812 0.00028 0.00053 0.00091 0.00144 2.72955 D5 2.70526 0.00087 0.00000 0.00000 0.00000 2.70526 D6 -0.44550 0.00059 -0.00026 0.00182 0.00156 -0.44394 D7 -0.45029 0.00037 -0.00052 0.00027 -0.00025 -0.45055 D8 2.68213 0.00009 -0.00078 0.00209 0.00131 2.68344 D9 -3.13416 -0.00013 -0.00010 0.00142 0.00132 -3.13284 D10 0.00657 -0.00012 -0.00011 0.00196 0.00185 0.00843 D11 0.01602 0.00014 0.00014 -0.00028 -0.00014 0.01589 D12 -3.12643 0.00014 0.00013 0.00026 0.00040 -3.12604 D13 -3.13851 0.00016 0.00016 -0.00128 -0.00112 -3.13964 D14 -0.02980 0.00018 0.00021 -0.00101 -0.00080 -0.03060 D15 -0.00606 -0.00012 -0.00010 0.00053 0.00043 -0.00563 D16 3.10265 -0.00010 -0.00005 0.00080 0.00075 3.10341 D17 -0.01308 -0.00007 -0.00009 -0.00023 -0.00031 -0.01340 D18 3.12935 -0.00007 -0.00008 -0.00076 -0.00084 3.12852 D19 0.00861 0.00003 0.00004 -0.00022 -0.00018 0.00843 D20 -3.13886 -0.00001 0.00000 -0.00012 -0.00011 -3.13897 D21 -3.12539 0.00004 0.00004 -0.00013 -0.00009 -3.12548 D22 0.01032 0.00001 0.00000 -0.00002 -0.00001 0.01031 D23 -0.00527 0.00005 0.00001 -0.00030 -0.00029 -0.00555 D24 -3.11404 0.00002 -0.00003 -0.00057 -0.00061 -3.11465 D25 3.12869 0.00003 0.00001 -0.00040 -0.00039 3.12830 D26 0.01991 0.00001 -0.00003 -0.00067 -0.00071 0.01920 D27 0.00041 -0.00002 -0.00001 0.00048 0.00048 0.00089 D28 -3.13554 0.00002 0.00003 0.00038 0.00041 -3.13513 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.005271 0.001800 NO RMS Displacement 0.001099 0.001200 YES Predicted change in Energy=-5.793783D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.569410 -0.567488 0.878303 2 6 0 0.362302 0.445962 0.885528 3 6 0 1.496167 0.281881 1.854825 4 6 0 2.706405 0.933116 1.574464 5 6 0 2.538536 -0.552366 3.853681 6 6 0 3.695786 0.126124 3.468587 7 7 0 3.790884 0.858980 2.350581 8 6 0 1.418824 -0.475177 3.028650 9 1 0 0.492557 -0.970039 3.309009 10 1 0 -1.256535 -0.517125 0.137063 11 1 0 -0.314631 -1.493496 1.191133 12 8 0 0.265341 1.425842 0.159837 13 1 0 2.782772 1.538501 0.674720 14 1 0 4.589437 0.084650 4.089220 15 1 0 2.515740 -1.119364 4.779490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.376669 0.000000 3 C 2.437546 1.500703 0.000000 4 C 3.669797 2.491339 1.402635 0.000000 5 C 4.302607 3.813474 2.403732 2.725741 0.000000 6 C 5.038111 4.229256 2.732547 2.284254 1.395662 7 N 4.818150 3.751285 2.417549 1.335646 2.412380 8 C 2.930117 2.560802 1.398923 2.399128 1.392978 9 H 2.682937 2.809854 2.165453 3.395845 2.158043 10 H 1.011986 2.026911 3.341629 4.458050 5.311973 11 H 1.010082 2.076807 2.621343 3.893847 4.014405 12 O 2.277360 1.223191 2.386748 2.864043 4.767096 13 H 3.964059 2.663975 2.151068 1.087135 3.812764 14 H 6.111381 5.316283 3.820961 3.254183 2.160431 15 H 5.004195 4.717041 3.399512 3.810672 1.085877 6 7 8 9 10 6 C 0.000000 7 N 1.340171 0.000000 8 C 2.395760 2.804714 0.000000 9 H 3.389353 3.891381 1.086949 0.000000 10 H 6.003191 5.680648 3.939617 3.650438 0.000000 11 H 4.888089 4.871726 2.723658 2.326147 1.718007 12 O 4.940147 4.189289 3.629668 3.963478 2.468146 13 H 3.260996 2.070398 3.384707 4.298527 4.564063 14 H 1.088815 2.064011 3.389838 4.301805 7.082166 15 H 2.159217 3.382223 2.164172 2.505570 6.012061 11 12 13 14 15 11 H 0.000000 12 O 3.149996 0.000000 13 H 4.365042 2.572014 0.000000 14 H 5.910951 5.994719 4.127534 0.000000 15 H 4.585551 5.734419 4.897417 2.495264 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8757708 1.2208629 0.9507051 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0824730510 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.54D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.000290 -0.000078 -0.000163 Rot= 1.000000 0.000050 -0.000012 0.000037 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.985322079 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000419950 0.000410191 0.000551496 2 6 0.000447895 -0.000315694 -0.000607447 3 6 0.000187898 -0.000787722 -0.000359808 4 6 -0.000256139 0.000659156 0.000401017 5 6 -0.000014542 -0.000004210 0.000017361 6 6 0.000007252 0.000021728 -0.000015054 7 7 -0.000007816 -0.000007670 0.000002112 8 6 0.000029850 0.000013263 -0.000006107 9 1 0.000000127 -0.000003715 0.000008380 10 1 0.000006163 -0.000025132 0.000011009 11 1 -0.000004514 -0.000001033 0.000004214 12 8 0.000013139 0.000012029 0.000003166 13 1 0.000001296 0.000003975 -0.000007047 14 1 0.000006723 0.000010167 -0.000003733 15 1 0.000002619 0.000014666 0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787722 RMS 0.000248033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000862887 RMS 0.000158842 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 32 out of 73 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= -5.72D-07 DEPred=-5.79D-07 R= 9.88D-01 Trust test= 9.88D-01 RLast= 5.36D-03 DXMaxT set to 5.28D-01 ITU= 0 1 0 Eigenvalues --- 0.00648 0.01265 0.01735 0.01836 0.02165 Eigenvalues --- 0.02434 0.02656 0.02806 0.03523 0.03779 Eigenvalues --- 0.04196 0.11038 0.12012 0.13431 0.14028 Eigenvalues --- 0.15839 0.15959 0.17738 0.21567 0.22070 Eigenvalues --- 0.22893 0.24122 0.25227 0.31152 0.33466 Eigenvalues --- 0.34959 0.35230 0.35295 0.35412 0.41582 Eigenvalues --- 0.44469 0.45068 0.46194 0.47137 0.49987 Eigenvalues --- 0.50481 0.57951 0.903161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.68401900D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98737 0.01263 Iteration 1 RMS(Cart)= 0.00019418 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60153 -0.00002 0.00000 -0.00012 -0.00012 2.60141 R2 1.91238 -0.00001 0.00000 -0.00003 -0.00003 1.91234 R3 1.90878 -0.00001 0.00000 -0.00002 -0.00002 1.90876 R4 2.83592 0.00001 0.00000 0.00003 0.00003 2.83595 R5 2.31150 0.00001 0.00000 0.00003 0.00003 2.31153 R6 2.65060 0.00001 0.00001 0.00002 0.00003 2.65062 R7 2.64358 0.00000 0.00000 -0.00002 -0.00002 2.64356 R8 2.52400 0.00000 -0.00001 0.00001 0.00001 2.52401 R9 2.05439 0.00001 0.00000 0.00000 0.00001 2.05439 R10 2.63742 0.00001 0.00000 0.00002 0.00002 2.63744 R11 2.63235 0.00000 0.00000 -0.00001 0.00000 2.63234 R12 2.05201 0.00000 0.00000 -0.00001 -0.00001 2.05200 R13 2.53256 -0.00001 0.00001 -0.00003 -0.00002 2.53254 R14 2.05756 0.00000 0.00000 0.00001 0.00001 2.05757 R15 2.05404 0.00001 0.00000 0.00002 0.00002 2.05406 A1 2.01168 0.00001 0.00001 0.00020 0.00021 2.01189 A2 2.09734 0.00000 0.00000 0.00011 0.00010 2.09745 A3 2.03056 -0.00001 0.00000 0.00002 0.00002 2.03058 A4 2.02000 0.00003 0.00001 0.00014 0.00015 2.02015 A5 2.13290 0.00000 0.00000 0.00007 0.00007 2.13297 A6 2.13019 -0.00004 -0.00001 -0.00022 -0.00022 2.12997 A7 2.06241 -0.00002 0.00000 -0.00011 -0.00011 2.06231 A8 2.16441 0.00003 0.00000 0.00013 0.00013 2.16454 A9 2.05634 -0.00001 0.00000 -0.00002 -0.00002 2.05631 A10 2.16356 0.00000 0.00000 -0.00003 -0.00003 2.16354 A11 2.07669 0.00001 -0.00001 0.00008 0.00007 2.07675 A12 2.04293 0.00000 0.00001 -0.00005 -0.00004 2.04290 A13 2.06707 -0.00001 0.00000 -0.00004 -0.00003 2.06704 A14 2.10192 0.00000 0.00000 0.00002 0.00002 2.10194 A15 2.11417 0.00000 0.00000 0.00002 0.00001 2.11419 A16 2.15899 0.00000 0.00000 -0.00001 -0.00001 2.15898 A17 2.09990 0.00000 0.00000 0.00001 0.00002 2.09991 A18 2.02429 0.00000 0.00000 -0.00001 -0.00001 2.02428 A19 2.04597 0.00001 0.00000 0.00004 0.00004 2.04600 A20 2.07433 0.00001 0.00000 0.00005 0.00005 2.07438 A21 2.10589 0.00000 0.00000 0.00001 0.00001 2.10590 A22 2.10250 -0.00001 0.00000 -0.00006 -0.00006 2.10244 D1 -2.99771 -0.00023 -0.00002 0.00007 0.00005 -2.99766 D2 0.15812 0.00024 -0.00003 0.00006 0.00004 0.15816 D3 -0.42628 -0.00023 -0.00001 0.00067 0.00066 -0.42562 D4 2.72955 0.00024 -0.00002 0.00066 0.00064 2.73020 D5 2.70526 0.00086 0.00000 0.00000 0.00000 2.70526 D6 -0.44394 0.00055 -0.00002 -0.00009 -0.00011 -0.44405 D7 -0.45055 0.00039 0.00000 0.00001 0.00002 -0.45053 D8 2.68344 0.00008 -0.00002 -0.00008 -0.00009 2.68334 D9 -3.13284 -0.00014 -0.00002 0.00002 0.00001 -3.13283 D10 0.00843 -0.00016 -0.00002 0.00002 0.00000 0.00843 D11 0.01589 0.00015 0.00000 0.00011 0.00011 0.01600 D12 -3.12604 0.00013 0.00000 0.00011 0.00010 -3.12593 D13 -3.13964 0.00017 0.00001 0.00015 0.00016 -3.13947 D14 -0.03060 0.00019 0.00001 0.00010 0.00011 -0.03049 D15 -0.00563 -0.00014 -0.00001 0.00006 0.00005 -0.00558 D16 3.10341 -0.00012 -0.00001 0.00001 0.00000 3.10341 D17 -0.01340 -0.00006 0.00000 -0.00016 -0.00015 -0.01355 D18 3.12852 -0.00004 0.00001 -0.00016 -0.00015 3.12837 D19 0.00843 0.00004 0.00000 0.00012 0.00012 0.00855 D20 -3.13897 0.00000 0.00000 0.00016 0.00016 -3.13880 D21 -3.12548 0.00005 0.00000 0.00008 0.00008 -3.12540 D22 0.01031 0.00001 0.00000 0.00012 0.00012 0.01043 D23 -0.00555 0.00005 0.00000 -0.00016 -0.00016 -0.00571 D24 -3.11465 0.00004 0.00001 -0.00012 -0.00011 -3.11476 D25 3.12830 0.00004 0.00000 -0.00012 -0.00012 3.12819 D26 0.01920 0.00002 0.00001 -0.00008 -0.00007 0.01913 D27 0.00089 -0.00003 -0.00001 0.00004 0.00004 0.00092 D28 -3.13513 0.00000 -0.00001 0.00000 -0.00001 -3.13514 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000771 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-2.160495D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3767 -DE/DX = 0.0 ! ! R2 R(1,10) 1.012 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0101 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5007 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2232 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4026 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3989 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3356 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0871 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3957 -DE/DX = 0.0 ! ! R11 R(5,8) 1.393 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3402 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,10) 115.2607 -DE/DX = 0.0 ! ! A2 A(2,1,11) 120.1689 -DE/DX = 0.0 ! ! A3 A(10,1,11) 116.3426 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.7377 -DE/DX = 0.0 ! ! A5 A(1,2,12) 122.2061 -DE/DX = 0.0 ! ! A6 A(3,2,12) 122.051 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1675 -DE/DX = 0.0 ! ! A8 A(2,3,8) 124.0117 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.8194 -DE/DX = 0.0 ! ! A10 A(3,4,7) 123.9631 -DE/DX = 0.0 ! ! A11 A(3,4,13) 118.9854 -DE/DX = 0.0 ! ! A12 A(7,4,13) 117.0515 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.4344 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.4309 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.1332 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.701 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.3151 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.9831 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.2253 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.8502 -DE/DX = 0.0 ! ! A21 A(3,8,9) 120.6589 -DE/DX = 0.0 ! ! A22 A(5,8,9) 120.4644 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -171.7562 -DE/DX = -0.0002 ! ! D2 D(10,1,2,12) 9.0596 -DE/DX = 0.0002 ! ! D3 D(11,1,2,3) -24.4239 -DE/DX = -0.0002 ! ! D4 D(11,1,2,12) 156.3919 -DE/DX = 0.0002 ! ! D5 D(1,2,3,4) 155.0 -DE/DX = 0.0009 ! ! D6 D(1,2,3,8) -25.436 -DE/DX = 0.0006 ! ! D7 D(12,2,3,4) -25.8145 -DE/DX = 0.0004 ! ! D8 D(12,2,3,8) 153.7496 -DE/DX = 0.0001 ! ! D9 D(2,3,4,7) -179.4983 -DE/DX = -0.0001 ! ! D10 D(2,3,4,13) 0.4828 -DE/DX = -0.0002 ! ! D11 D(8,3,4,7) 0.9103 -DE/DX = 0.0001 ! ! D12 D(8,3,4,13) -179.1086 -DE/DX = 0.0001 ! ! D13 D(2,3,8,5) -179.8879 -DE/DX = 0.0002 ! ! D14 D(2,3,8,9) -1.7533 -DE/DX = 0.0002 ! ! D15 D(4,3,8,5) -0.3225 -DE/DX = -0.0001 ! ! D16 D(4,3,8,9) 177.8121 -DE/DX = -0.0001 ! ! D17 D(3,4,7,6) -0.7676 -DE/DX = -0.0001 ! ! D18 D(13,4,7,6) 179.2509 -DE/DX = 0.0 ! ! D19 D(8,5,6,7) 0.483 -DE/DX = 0.0 ! ! D20 D(8,5,6,14) -179.8496 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) -179.0768 -DE/DX = 0.0001 ! ! D22 D(15,5,6,14) 0.5906 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) -0.3181 -DE/DX = 0.0001 ! ! D24 D(6,5,8,9) -178.4564 -DE/DX = 0.0 ! ! D25 D(15,5,8,3) 179.2385 -DE/DX = 0.0 ! ! D26 D(15,5,8,9) 1.1002 -DE/DX = 0.0 ! ! D27 D(5,6,7,4) 0.0507 -DE/DX = 0.0 ! ! D28 D(14,6,7,4) -179.6299 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01480038 RMS(Int)= 0.00798474 Iteration 2 RMS(Cart)= 0.00018867 RMS(Int)= 0.00798391 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00798391 Iteration 1 RMS(Cart)= 0.00804386 RMS(Int)= 0.00434300 Iteration 2 RMS(Cart)= 0.00437449 RMS(Int)= 0.00485154 Iteration 3 RMS(Cart)= 0.00237895 RMS(Int)= 0.00547821 Iteration 4 RMS(Cart)= 0.00129367 RMS(Int)= 0.00589016 Iteration 5 RMS(Cart)= 0.00070347 RMS(Int)= 0.00613063 Iteration 6 RMS(Cart)= 0.00038253 RMS(Int)= 0.00626564 Iteration 7 RMS(Cart)= 0.00020800 RMS(Int)= 0.00634022 Iteration 8 RMS(Cart)= 0.00011310 RMS(Int)= 0.00638110 Iteration 9 RMS(Cart)= 0.00006150 RMS(Int)= 0.00640343 Iteration 10 RMS(Cart)= 0.00003344 RMS(Int)= 0.00641560 Iteration 11 RMS(Cart)= 0.00001818 RMS(Int)= 0.00642222 Iteration 12 RMS(Cart)= 0.00000989 RMS(Int)= 0.00642582 Iteration 13 RMS(Cart)= 0.00000538 RMS(Int)= 0.00642779 Iteration 14 RMS(Cart)= 0.00000292 RMS(Int)= 0.00642885 Iteration 15 RMS(Cart)= 0.00000159 RMS(Int)= 0.00642943 Iteration 16 RMS(Cart)= 0.00000086 RMS(Int)= 0.00642975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.586012 -0.551402 0.897959 2 6 0 0.382965 0.425900 0.860210 3 6 0 1.513331 0.259987 1.833301 4 6 0 2.712942 0.940322 1.576806 5 6 0 2.541115 -0.559416 3.846136 6 6 0 3.692075 0.139218 3.478742 7 7 0 3.788361 0.880875 2.366732 8 6 0 1.431166 -0.497227 3.006758 9 1 0 0.508431 -1.005194 3.275171 10 1 0 -1.286100 -0.494092 0.169463 11 1 0 -0.359866 -1.478093 1.230296 12 8 0 0.293927 1.401812 0.128148 13 1 0 2.788885 1.555965 0.684003 14 1 0 4.578009 0.110304 4.111079 15 1 0 2.514948 -1.128957 4.770286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.376757 0.000000 3 C 2.437305 1.500720 0.000000 4 C 3.683636 2.491372 1.402752 0.000000 5 C 4.297759 3.813687 2.404010 2.725545 0.000000 6 C 5.043751 4.229552 2.732945 2.284257 1.395628 7 N 4.831547 3.751444 2.417811 1.335680 2.412198 8 C 2.918728 2.560968 1.398973 2.398804 1.392985 9 H 2.656100 2.809947 2.165523 3.395488 2.157898 10 H 1.011986 2.027139 3.342724 4.475544 5.307519 11 H 1.010122 2.077005 2.625529 3.925678 4.012764 12 O 2.276389 1.223211 2.387102 2.857135 4.766518 13 H 3.984558 2.663935 2.151159 1.087144 3.812520 14 H 6.117933 5.316592 3.821378 3.254219 2.160476 15 H 4.994440 4.717163 3.399747 3.810437 1.085871 6 7 8 9 10 6 C 0.000000 7 N 1.340109 0.000000 8 C 2.395735 2.804491 0.000000 9 H 3.389205 3.891074 1.086975 0.000000 10 H 6.011210 5.698129 3.928586 3.623118 0.000000 11 H 4.908099 4.905507 2.706605 2.271362 1.718003 12 O 4.936399 4.182547 3.631261 3.967800 2.468328 13 H 3.260903 2.070332 3.384405 4.298157 4.590533 14 H 1.088836 2.063994 3.389873 4.301691 7.091502 15 H 2.159162 3.382023 2.164184 2.505353 6.001549 11 12 13 14 15 11 H 0.000000 12 O 3.152146 0.000000 13 H 4.406652 2.560773 0.000000 14 H 5.933340 5.990416 4.127438 0.000000 15 H 4.573617 5.734733 4.897097 2.495304 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8784245 1.2239127 0.9481059 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1187093362 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.56D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.024740 -0.020479 -0.019610 Rot= 0.999997 0.001686 0.001837 -0.000346 Ang= 0.29 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.985320075 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000442102 -0.000444122 -0.000784519 2 6 -0.002796194 0.001796624 0.003441027 3 6 0.000616974 0.000538187 -0.000426226 4 6 0.000167651 -0.000305688 -0.000114957 5 6 -0.000095395 -0.000020314 0.000025056 6 6 -0.000059918 0.000079864 0.000044346 7 7 -0.000034717 0.000229383 0.000024432 8 6 0.000241737 -0.000533233 -0.000405683 9 1 0.000223949 -0.000001874 0.000207060 10 1 0.000034433 -0.000087664 -0.000010939 11 1 -0.000045004 -0.000111435 -0.000406227 12 8 0.001346229 -0.001009791 -0.001538539 13 1 -0.000034592 -0.000092872 -0.000016251 14 1 0.000017506 -0.000065547 -0.000043581 15 1 -0.000024763 0.000028483 0.000005001 ------------------------------------------------------------------- Cartesian Forces: Max 0.003441027 RMS 0.000829519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001259948 RMS 0.000398130 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 33 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00648 0.01266 0.01735 0.01835 0.02165 Eigenvalues --- 0.02434 0.02656 0.02806 0.03524 0.03779 Eigenvalues --- 0.04196 0.11039 0.12011 0.13431 0.14029 Eigenvalues --- 0.15838 0.15959 0.17740 0.21561 0.22066 Eigenvalues --- 0.22860 0.24120 0.25225 0.31153 0.33450 Eigenvalues --- 0.34958 0.35228 0.35295 0.35411 0.41579 Eigenvalues --- 0.44467 0.45065 0.46191 0.47137 0.49994 Eigenvalues --- 0.50479 0.57952 0.903181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.04456773D-04 EMin= 6.47729752D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01428828 RMS(Int)= 0.00025878 Iteration 2 RMS(Cart)= 0.00026455 RMS(Int)= 0.00005185 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005185 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60169 0.00010 0.00000 0.00077 0.00077 2.60247 R2 1.91238 -0.00002 0.00000 0.00017 0.00017 1.91255 R3 1.90885 -0.00005 0.00000 0.00007 0.00007 1.90893 R4 2.83595 0.00034 0.00000 0.00015 0.00015 2.83611 R5 2.31153 0.00002 0.00000 0.00032 0.00032 2.31186 R6 2.65082 -0.00001 0.00000 0.00012 0.00013 2.65095 R7 2.64368 0.00013 0.00000 0.00019 0.00019 2.64387 R8 2.52407 -0.00004 0.00000 -0.00002 -0.00002 2.52405 R9 2.05440 -0.00004 0.00000 -0.00032 -0.00032 2.05409 R10 2.63736 -0.00001 0.00000 0.00001 0.00001 2.63736 R11 2.63236 -0.00009 0.00000 -0.00025 -0.00025 2.63211 R12 2.05200 -0.00001 0.00000 -0.00001 -0.00001 2.05199 R13 2.53244 0.00001 0.00000 0.00005 0.00004 2.53248 R14 2.05760 -0.00001 0.00000 -0.00003 -0.00003 2.05758 R15 2.05408 -0.00014 0.00000 -0.00022 -0.00022 2.05387 A1 2.01192 -0.00008 0.00000 -0.00500 -0.00506 2.00686 A2 2.09749 0.00012 0.00000 -0.00119 -0.00124 2.09625 A3 2.03049 -0.00018 0.00000 -0.00407 -0.00414 2.02636 A4 2.01957 0.00106 0.00000 0.00475 0.00453 2.02410 A5 2.13119 -0.00020 0.00000 -0.00075 -0.00097 2.13022 A6 2.13069 -0.00076 0.00000 -0.00186 -0.00208 2.12861 A7 2.06230 -0.00032 0.00000 -0.00266 -0.00272 2.05958 A8 2.16457 0.00045 0.00000 0.00364 0.00358 2.16815 A9 2.05569 -0.00012 0.00000 -0.00032 -0.00037 2.05532 A10 2.16376 0.00013 0.00000 0.00045 0.00046 2.16422 A11 2.07665 -0.00012 0.00000 -0.00140 -0.00140 2.07525 A12 2.04277 -0.00001 0.00000 0.00095 0.00094 2.04371 A13 2.06707 0.00003 0.00000 0.00005 0.00005 2.06712 A14 2.10189 0.00001 0.00000 0.00019 0.00019 2.10208 A15 2.11419 -0.00004 0.00000 -0.00024 -0.00024 2.11395 A16 2.15884 0.00001 0.00000 0.00007 0.00006 2.15890 A17 2.09999 -0.00002 0.00000 -0.00014 -0.00013 2.09986 A18 2.02432 0.00001 0.00000 0.00009 0.00009 2.02441 A19 2.04600 -0.00007 0.00000 -0.00022 -0.00022 2.04578 A20 2.07465 0.00003 0.00000 0.00022 0.00022 2.07487 A21 2.10590 0.00026 0.00000 0.00232 0.00232 2.10822 A22 2.10221 -0.00029 0.00000 -0.00261 -0.00262 2.09959 D1 -3.02155 0.00097 0.00000 0.02297 0.02296 -2.99859 D2 0.18207 -0.00093 0.00000 -0.01520 -0.01522 0.16684 D3 -0.44956 0.00066 0.00000 0.00312 0.00314 -0.44642 D4 2.75405 -0.00124 0.00000 -0.03505 -0.03504 2.71902 D5 2.79252 -0.00089 0.00000 0.00000 0.00000 2.79253 D6 -0.38784 -0.00066 0.00000 0.02071 0.02072 -0.36712 D7 -0.41107 0.00103 0.00000 0.03820 0.03819 -0.37288 D8 2.69175 0.00126 0.00000 0.05891 0.05891 2.75066 D9 3.13582 0.00001 0.00000 0.00866 0.00862 -3.13875 D10 -0.00803 0.00008 0.00000 0.00990 0.00987 0.00184 D11 0.03055 -0.00022 0.00000 -0.01084 -0.01084 0.01971 D12 -3.11330 -0.00015 0.00000 -0.00960 -0.00959 -3.12289 D13 -3.12243 -0.00005 0.00000 -0.01271 -0.01275 -3.13518 D14 -0.01184 -0.00012 0.00000 -0.01553 -0.01556 -0.02740 D15 -0.01947 0.00018 0.00000 0.00788 0.00788 -0.01159 D16 3.09112 0.00010 0.00000 0.00506 0.00507 3.09619 D17 -0.01934 0.00012 0.00000 0.00641 0.00641 -0.01293 D18 3.12447 0.00005 0.00000 0.00520 0.00518 3.12965 D19 0.01195 -0.00005 0.00000 -0.00320 -0.00320 0.00875 D20 -3.13947 0.00004 0.00000 -0.00037 -0.00036 -3.13984 D21 -3.12024 -0.00005 0.00000 -0.00339 -0.00340 -3.12364 D22 0.01152 0.00005 0.00000 -0.00056 -0.00056 0.01095 D23 -0.00003 -0.00005 0.00000 -0.00143 -0.00144 -0.00147 D24 -3.11069 0.00001 0.00000 0.00129 0.00127 -3.10942 D25 3.13209 -0.00005 0.00000 -0.00124 -0.00124 3.13086 D26 0.02143 0.00001 0.00000 0.00148 0.00147 0.02291 D27 -0.00256 0.00002 0.00000 0.00082 0.00082 -0.00173 D28 -3.13471 -0.00007 0.00000 -0.00190 -0.00190 -3.13660 Item Value Threshold Converged? Maximum Force 0.001433 0.000450 NO RMS Force 0.000366 0.000300 NO Maximum Displacement 0.054428 0.001800 NO RMS Displacement 0.014262 0.001200 NO Predicted change in Energy=-1.031220D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.594550 -0.544165 0.901978 2 6 0 0.379256 0.428933 0.865025 3 6 0 1.506279 0.268406 1.843011 4 6 0 2.706212 0.946744 1.582389 5 6 0 2.545107 -0.564041 3.844954 6 6 0 3.692986 0.139718 3.477686 7 7 0 3.784238 0.886523 2.368675 8 6 0 1.431610 -0.498531 3.010762 9 1 0 0.512100 -1.010355 3.282422 10 1 0 -1.275972 -0.495585 0.155248 11 1 0 -0.373898 -1.469135 1.242811 12 8 0 0.316951 1.381045 0.099346 13 1 0 2.778537 1.562160 0.689334 14 1 0 4.581411 0.108563 4.106386 15 1 0 2.523909 -1.140279 4.765063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.377166 0.000000 3 C 2.441168 1.500802 0.000000 4 C 3.685214 2.489471 1.402821 0.000000 5 C 4.303365 3.815348 2.404143 2.725367 0.000000 6 C 5.048260 4.229710 2.733204 2.284111 1.395632 7 N 4.834445 3.750234 2.418158 1.335669 2.412257 8 C 2.924787 2.563557 1.399074 2.398683 1.392854 9 H 2.666181 2.816560 2.166916 3.396245 2.156097 10 H 1.012078 2.024426 3.342626 4.469322 5.312180 11 H 1.010160 2.076687 2.629517 3.929232 4.013843 12 O 2.276288 1.223381 2.385966 2.845453 4.772589 13 H 3.982404 2.659252 2.150212 1.086975 3.812238 14 H 6.122488 5.316687 3.821629 3.254148 2.160388 15 H 5.000356 4.719349 3.399757 3.810290 1.085864 6 7 8 9 10 6 C 0.000000 7 N 1.340131 0.000000 8 C 2.395662 2.804551 0.000000 9 H 3.388042 3.891011 1.086859 0.000000 10 H 6.011052 5.693436 3.935095 3.638875 0.000000 11 H 4.911479 4.909867 2.706951 2.270570 1.715905 12 O 4.934742 4.173306 3.640276 3.986082 2.462168 13 H 3.261052 2.070774 3.383738 4.298683 4.578058 14 H 1.088822 2.064061 3.389720 4.300021 7.091222 15 H 2.159276 3.382164 2.163915 2.502494 6.008753 11 12 13 14 15 11 H 0.000000 12 O 3.147747 0.000000 13 H 4.408281 2.537773 0.000000 14 H 5.936690 5.988422 4.127898 0.000000 15 H 4.572930 5.744271 4.896895 2.495351 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8790338 1.2249123 0.9466551 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1031462329 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.52D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.005689 -0.009452 -0.004751 Rot= 0.999998 0.001887 0.000761 0.000749 Ang= 0.25 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.985421513 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000034703 0.000141129 0.000097576 2 6 0.000003527 -0.000148824 -0.000141901 3 6 0.000071586 -0.000142162 -0.000081371 4 6 -0.000053512 0.000127795 0.000092785 5 6 -0.000024481 -0.000011167 0.000021046 6 6 0.000017176 0.000032584 -0.000018600 7 7 -0.000002633 -0.000012245 0.000012645 8 6 0.000014296 0.000040232 -0.000042214 9 1 -0.000004591 -0.000020623 0.000013287 10 1 0.000004239 -0.000036567 0.000012208 11 1 -0.000012833 0.000006727 0.000020444 12 8 -0.000003791 -0.000004242 0.000025063 13 1 0.000013293 0.000003041 -0.000005643 14 1 0.000008414 0.000008622 -0.000003502 15 1 0.000004012 0.000015701 -0.000001826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148824 RMS 0.000056480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186685 RMS 0.000038711 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 33 out of 73 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= -1.01D-04 DEPred=-1.03D-04 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 9.18D-02 DXNew= 8.8882D-01 2.7555D-01 Trust test= 9.84D-01 RLast= 9.18D-02 DXMaxT set to 5.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00650 0.01274 0.01738 0.01834 0.02163 Eigenvalues --- 0.02435 0.02657 0.02805 0.03523 0.03778 Eigenvalues --- 0.04209 0.11036 0.12011 0.13436 0.14020 Eigenvalues --- 0.15841 0.15959 0.17756 0.21566 0.22063 Eigenvalues --- 0.22889 0.24129 0.25236 0.31153 0.33453 Eigenvalues --- 0.34959 0.35230 0.35295 0.35415 0.41579 Eigenvalues --- 0.44470 0.45088 0.46193 0.47138 0.49995 Eigenvalues --- 0.50481 0.57951 0.903151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.86228689D-07 EMin= 6.50211746D-03 Quartic linear search produced a step of -0.00780. Iteration 1 RMS(Cart)= 0.00052628 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60247 -0.00006 -0.00001 -0.00030 -0.00031 2.60216 R2 1.91255 -0.00001 0.00000 -0.00006 -0.00006 1.91249 R3 1.90893 -0.00001 0.00000 -0.00006 -0.00006 1.90887 R4 2.83611 0.00003 0.00000 0.00015 0.00015 2.83625 R5 2.31186 -0.00001 0.00000 0.00001 0.00001 2.31186 R6 2.65095 0.00002 0.00000 0.00001 0.00001 2.65096 R7 2.64387 -0.00002 0.00000 -0.00003 -0.00003 2.64383 R8 2.52405 0.00001 0.00000 0.00005 0.00005 2.52410 R9 2.05409 0.00000 0.00000 0.00000 0.00000 2.05408 R10 2.63736 0.00002 0.00000 0.00004 0.00004 2.63740 R11 2.63211 0.00000 0.00000 -0.00002 -0.00001 2.63210 R12 2.05199 -0.00001 0.00000 -0.00002 -0.00002 2.05197 R13 2.53248 -0.00002 0.00000 -0.00006 -0.00006 2.53242 R14 2.05758 0.00001 0.00000 0.00002 0.00002 2.05759 R15 2.05387 0.00002 0.00000 0.00005 0.00006 2.05392 A1 2.00686 0.00003 0.00004 0.00061 0.00065 2.00751 A2 2.09625 0.00000 0.00001 0.00050 0.00051 2.09676 A3 2.02636 -0.00002 0.00003 0.00028 0.00031 2.02666 A4 2.02410 -0.00001 -0.00004 0.00005 0.00002 2.02412 A5 2.13022 0.00002 0.00001 0.00012 0.00013 2.13035 A6 2.12861 -0.00001 0.00002 -0.00016 -0.00015 2.12846 A7 2.05958 0.00007 0.00002 0.00030 0.00032 2.05990 A8 2.16815 -0.00006 -0.00003 -0.00024 -0.00027 2.16788 A9 2.05532 -0.00002 0.00000 -0.00005 -0.00005 2.05527 A10 2.16422 0.00000 0.00000 -0.00004 -0.00005 2.16418 A11 2.07525 0.00002 0.00001 0.00017 0.00018 2.07543 A12 2.04371 -0.00002 -0.00001 -0.00013 -0.00014 2.04357 A13 2.06712 0.00000 0.00000 -0.00006 -0.00006 2.06706 A14 2.10208 0.00000 0.00000 0.00002 0.00002 2.10210 A15 2.11395 0.00000 0.00000 0.00004 0.00004 2.11399 A16 2.15890 -0.00001 0.00000 -0.00003 -0.00003 2.15887 A17 2.09986 0.00001 0.00000 0.00002 0.00002 2.09988 A18 2.02441 0.00000 0.00000 0.00001 0.00001 2.02442 A19 2.04578 0.00001 0.00000 0.00007 0.00008 2.04586 A20 2.07487 0.00002 0.00000 0.00011 0.00011 2.07498 A21 2.10822 0.00000 -0.00002 0.00008 0.00006 2.10827 A22 2.09959 -0.00002 0.00002 -0.00018 -0.00016 2.09943 D1 -2.99859 -0.00005 -0.00018 -0.00004 -0.00022 -2.99881 D2 0.16684 0.00006 0.00012 -0.00039 -0.00027 0.16657 D3 -0.44642 -0.00003 -0.00002 0.00246 0.00244 -0.44398 D4 2.71902 0.00008 0.00027 0.00211 0.00239 2.72140 D5 2.79253 0.00019 0.00000 0.00000 0.00000 2.79253 D6 -0.36712 0.00012 -0.00016 0.00005 -0.00012 -0.36723 D7 -0.37288 0.00008 -0.00030 0.00035 0.00005 -0.37283 D8 2.75066 0.00002 -0.00046 0.00040 -0.00006 2.75060 D9 -3.13875 -0.00003 -0.00007 0.00000 -0.00007 -3.13882 D10 0.00184 -0.00003 -0.00008 -0.00005 -0.00012 0.00171 D11 0.01971 0.00003 0.00008 -0.00004 0.00004 0.01975 D12 -3.12289 0.00002 0.00007 -0.00009 -0.00001 -3.12290 D13 -3.13518 0.00004 0.00010 0.00010 0.00020 -3.13498 D14 -0.02740 0.00004 0.00012 0.00019 0.00031 -0.02709 D15 -0.01159 -0.00003 -0.00006 0.00015 0.00009 -0.01150 D16 3.09619 -0.00002 -0.00004 0.00024 0.00020 3.09638 D17 -0.01293 -0.00001 -0.00005 -0.00008 -0.00013 -0.01305 D18 3.12965 -0.00001 -0.00004 -0.00003 -0.00007 3.12958 D19 0.00875 0.00001 0.00002 0.00003 0.00005 0.00881 D20 -3.13984 0.00000 0.00000 0.00018 0.00019 -3.13965 D21 -3.12364 0.00001 0.00003 -0.00003 0.00000 -3.12364 D22 0.01095 0.00000 0.00000 0.00013 0.00013 0.01109 D23 -0.00147 0.00001 0.00001 -0.00015 -0.00013 -0.00161 D24 -3.10942 0.00000 -0.00001 -0.00024 -0.00025 -3.10967 D25 3.13086 0.00001 0.00001 -0.00009 -0.00008 3.13078 D26 0.02291 0.00000 -0.00001 -0.00018 -0.00019 0.02271 D27 -0.00173 -0.00001 -0.00001 0.00008 0.00007 -0.00166 D28 -3.13660 0.00000 0.00001 -0.00007 -0.00005 -3.13666 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002840 0.001800 NO RMS Displacement 0.000526 0.001200 YES Predicted change in Energy=-9.945618D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.594268 -0.544258 0.901752 2 6 0 0.379230 0.428919 0.864812 3 6 0 1.506471 0.268495 1.842682 4 6 0 2.706413 0.946944 1.582361 5 6 0 2.544982 -0.564093 3.844796 6 6 0 3.692919 0.139749 3.477786 7 7 0 3.784312 0.886606 2.368856 8 6 0 1.431710 -0.498577 3.010317 9 1 0 0.512263 -1.010696 3.281757 10 1 0 -1.276194 -0.496124 0.155496 11 1 0 -0.374419 -1.468746 1.244314 12 8 0 0.316812 1.381151 0.099285 13 1 0 2.779047 1.562523 0.689444 14 1 0 4.581285 0.108501 4.106582 15 1 0 2.523615 -1.140393 4.764851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.377003 0.000000 3 C 2.441111 1.500879 0.000000 4 C 3.685295 2.489780 1.402825 0.000000 5 C 4.303114 3.815345 2.404198 2.725418 0.000000 6 C 5.048146 4.229868 2.733256 2.284161 1.395654 7 N 4.834431 3.750494 2.418156 1.335695 2.412232 8 C 2.924503 2.563426 1.399057 2.398636 1.392847 9 H 2.665783 2.816347 2.166960 3.396261 2.156018 10 H 1.012047 2.024664 3.342823 4.469849 5.311962 11 H 1.010128 2.076811 2.629410 3.929549 4.012955 12 O 2.276229 1.223386 2.385944 2.845741 4.772585 13 H 3.982820 2.659874 2.150329 1.086975 3.812286 14 H 6.122366 5.316860 3.821690 3.254200 2.160427 15 H 5.000010 4.719262 3.399796 3.810332 1.085854 6 7 8 9 10 6 C 0.000000 7 N 1.340102 0.000000 8 C 2.395632 2.804450 0.000000 9 H 3.387996 3.890944 1.086889 0.000000 10 H 6.011158 5.693823 3.934813 3.638251 0.000000 11 H 4.911099 4.909921 2.705937 2.268742 1.716017 12 O 4.934921 4.173617 3.640121 3.985882 2.462720 13 H 3.261026 2.070711 3.383770 4.298819 4.579095 14 H 1.088832 2.064050 3.389714 4.299985 7.091312 15 H 2.159299 3.382140 2.163926 2.502384 6.008310 11 12 13 14 15 11 H 0.000000 12 O 3.148143 0.000000 13 H 4.409175 2.538462 0.000000 14 H 5.936269 5.988639 4.127841 0.000000 15 H 4.571717 5.744186 4.896932 2.495408 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8790790 1.2248949 0.9466403 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1030987695 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.52D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.000250 0.000106 -0.000336 Rot= 1.000000 -0.000031 0.000020 -0.000028 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.985421607 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000084762 0.000097063 0.000120022 2 6 0.000096813 -0.000086754 -0.000133307 3 6 0.000035233 -0.000158326 -0.000076565 4 6 -0.000051267 0.000125672 0.000095698 5 6 -0.000000721 0.000005158 0.000004429 6 6 0.000006318 0.000009704 -0.000002653 7 7 -0.000010841 0.000002625 -0.000008672 8 6 0.000009947 0.000010903 -0.000004012 9 1 0.000006582 -0.000000290 0.000011186 10 1 0.000005082 -0.000016462 0.000003399 11 1 0.000000923 0.000000372 0.000002777 12 8 -0.000012495 -0.000010324 -0.000000504 13 1 -0.000005564 -0.000001696 -0.000009520 14 1 0.000001431 0.000012617 -0.000003699 15 1 0.000003322 0.000009738 0.000001419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158326 RMS 0.000053168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179681 RMS 0.000033369 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 33 out of 73 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= -9.38D-08 DEPred=-9.95D-08 R= 9.43D-01 Trust test= 9.43D-01 RLast= 3.67D-03 DXMaxT set to 5.28D-01 ITU= 0 1 0 Eigenvalues --- 0.00716 0.01279 0.01630 0.01826 0.02156 Eigenvalues --- 0.02427 0.02660 0.02807 0.03523 0.03779 Eigenvalues --- 0.04165 0.11004 0.12022 0.13524 0.13802 Eigenvalues --- 0.15858 0.15968 0.18719 0.21772 0.22030 Eigenvalues --- 0.22910 0.24020 0.25174 0.31257 0.33333 Eigenvalues --- 0.34959 0.35255 0.35298 0.35471 0.41496 Eigenvalues --- 0.44587 0.44666 0.46358 0.47135 0.49762 Eigenvalues --- 0.50670 0.57837 0.901861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.94689 0.05311 Iteration 1 RMS(Cart)= 0.00009337 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Iteration 1 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 2.60216 -0.00002 0.00002 -0.00004 -0.00002 2.60214 R2 1.91249 0.00000 0.00000 0.00000 0.00000 1.91249 R3 1.90887 -0.00001 0.00000 -0.00001 -0.00001 1.90886 R4 2.83625 0.00001 -0.00001 0.00003 0.00002 2.83627 R5 2.31186 0.00000 0.00000 0.00000 0.00000 2.31186 R6 2.65096 0.00000 0.00000 0.00000 0.00000 2.65096 R7 2.64383 0.00000 0.00000 -0.00001 -0.00001 2.64383 R8 2.52410 -0.00001 0.00000 -0.00001 -0.00001 2.52408 R9 2.05408 0.00000 0.00000 0.00001 0.00001 2.05409 R10 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R11 2.63210 0.00000 0.00000 0.00000 0.00000 2.63210 R12 2.05197 0.00000 0.00000 -0.00001 0.00000 2.05196 R13 2.53242 0.00000 0.00000 -0.00001 -0.00001 2.53242 R14 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R15 2.05392 0.00000 0.00000 0.00001 0.00000 2.05392 A1 2.00751 0.00000 -0.00003 -0.00003 -0.00007 2.00745 A2 2.09676 0.00000 -0.00003 -0.00007 -0.00010 2.09666 A3 2.02666 0.00000 -0.00002 -0.00008 -0.00010 2.02656 A4 2.02412 0.00000 0.00000 0.00001 0.00001 2.02413 A5 2.13035 -0.00001 -0.00001 -0.00002 -0.00003 2.13032 A6 2.12846 0.00001 0.00001 0.00001 0.00001 2.12848 A7 2.05990 -0.00001 -0.00002 -0.00002 -0.00003 2.05987 A8 2.16788 0.00002 0.00001 0.00006 0.00007 2.16795 A9 2.05527 -0.00001 0.00000 -0.00004 -0.00004 2.05524 A10 2.16418 0.00001 0.00000 0.00002 0.00002 2.16420 A11 2.07543 -0.00001 -0.00001 -0.00001 -0.00002 2.07541 A12 2.04357 0.00000 0.00001 -0.00001 0.00000 2.04357 A13 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 A14 2.10210 0.00000 0.00000 0.00001 0.00001 2.10211 A15 2.11399 0.00000 0.00000 -0.00001 -0.00001 2.11398 A16 2.15887 -0.00001 0.00000 -0.00002 -0.00002 2.15884 A17 2.09988 0.00000 0.00000 0.00002 0.00002 2.09990 A18 2.02442 0.00000 0.00000 0.00000 0.00000 2.02443 A19 2.04586 0.00000 0.00000 0.00002 0.00001 2.04587 A20 2.07498 0.00001 -0.00001 0.00003 0.00002 2.07501 A21 2.10827 0.00001 0.00000 0.00005 0.00005 2.10832 A22 2.09943 -0.00001 0.00001 -0.00008 -0.00007 2.09936 D1 -2.99881 -0.00005 0.00001 0.00031 0.00032 -2.99849 D2 0.16657 0.00006 0.00001 0.00038 0.00040 0.16697 D3 -0.44398 -0.00005 -0.00013 -0.00006 -0.00018 -0.44416 D4 2.72140 0.00005 -0.00013 0.00002 -0.00010 2.72130 D5 2.79253 0.00018 0.00000 0.00000 0.00000 2.79253 D6 -0.36723 0.00012 0.00001 0.00007 0.00008 -0.36715 D7 -0.37283 0.00008 0.00000 -0.00008 -0.00008 -0.37291 D8 2.75060 0.00002 0.00000 -0.00001 0.00000 2.75060 D9 -3.13882 -0.00003 0.00000 0.00006 0.00007 -3.13875 D10 0.00171 -0.00003 0.00001 0.00005 0.00006 0.00177 D11 0.01975 0.00003 0.00000 0.00000 -0.00001 0.01975 D12 -3.12290 0.00003 0.00000 -0.00001 -0.00001 -3.12292 D13 -3.13498 0.00003 -0.00001 -0.00006 -0.00007 -3.13505 D14 -0.02709 0.00004 -0.00002 -0.00002 -0.00004 -0.02712 D15 -0.01150 -0.00003 0.00000 0.00001 0.00001 -0.01150 D16 3.09638 -0.00003 -0.00001 0.00005 0.00004 3.09642 D17 -0.01305 -0.00001 0.00001 0.00000 0.00000 -0.01305 D18 3.12958 -0.00001 0.00000 0.00001 0.00001 3.12960 D19 0.00881 0.00001 0.00000 0.00001 0.00001 0.00881 D20 -3.13965 0.00000 -0.00001 0.00002 0.00001 -3.13964 D21 -3.12364 0.00001 0.00000 -0.00002 -0.00002 -3.12366 D22 0.01109 0.00000 -0.00001 -0.00001 -0.00001 0.01107 D23 -0.00161 0.00001 0.00001 -0.00001 -0.00001 -0.00161 D24 -3.10967 0.00001 0.00001 -0.00006 -0.00004 -3.10971 D25 3.13078 0.00001 0.00000 0.00002 0.00002 3.13080 D26 0.02271 0.00000 0.00001 -0.00003 -0.00002 0.02270 D27 -0.00166 -0.00001 0.00000 0.00000 0.00000 -0.00166 D28 -3.13666 0.00000 0.00000 -0.00001 -0.00001 -3.13667 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000400 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-5.152891D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.377 -DE/DX = 0.0 ! ! R2 R(1,10) 1.012 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0101 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5009 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2234 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4028 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3991 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3357 -DE/DX = 0.0 ! ! R9 R(4,13) 1.087 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3957 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3928 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3401 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,10) 115.0221 -DE/DX = 0.0 ! ! A2 A(2,1,11) 120.1356 -DE/DX = 0.0 ! ! A3 A(10,1,11) 116.1193 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.9733 -DE/DX = 0.0 ! ! A5 A(1,2,12) 122.0602 -DE/DX = 0.0 ! ! A6 A(3,2,12) 121.952 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0236 -DE/DX = 0.0 ! ! A8 A(2,3,8) 124.2101 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.7585 -DE/DX = 0.0 ! ! A10 A(3,4,7) 123.9982 -DE/DX = 0.0 ! ! A11 A(3,4,13) 118.9135 -DE/DX = 0.0 ! ! A12 A(7,4,13) 117.0882 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.4338 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.4412 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.1229 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.694 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.3141 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.9908 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.219 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.8877 -DE/DX = 0.0 ! ! A21 A(3,8,9) 120.7952 -DE/DX = 0.0 ! ! A22 A(5,8,9) 120.2887 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -171.8191 -DE/DX = 0.0 ! ! D2 D(10,1,2,12) 9.5438 -DE/DX = 0.0001 ! ! D3 D(11,1,2,3) -25.4381 -DE/DX = -0.0001 ! ! D4 D(11,1,2,12) 155.9249 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 160.0 -DE/DX = 0.0002 ! ! D6 D(1,2,3,8) -21.0408 -DE/DX = 0.0001 ! ! D7 D(12,2,3,4) -21.3613 -DE/DX = 0.0001 ! ! D8 D(12,2,3,8) 157.5978 -DE/DX = 0.0 ! ! D9 D(2,3,4,7) -179.8409 -DE/DX = 0.0 ! ! D10 D(2,3,4,13) 0.0981 -DE/DX = 0.0 ! ! D11 D(8,3,4,7) 1.1317 -DE/DX = 0.0 ! ! D12 D(8,3,4,13) -178.9293 -DE/DX = 0.0 ! ! D13 D(2,3,8,5) -179.6209 -DE/DX = 0.0 ! ! D14 D(2,3,8,9) -1.5521 -DE/DX = 0.0 ! ! D15 D(4,3,8,5) -0.6592 -DE/DX = 0.0 ! ! D16 D(4,3,8,9) 177.4096 -DE/DX = 0.0 ! ! D17 D(3,4,7,6) -0.748 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 179.312 -DE/DX = 0.0 ! ! D19 D(8,5,6,7) 0.5046 -DE/DX = 0.0 ! ! D20 D(8,5,6,14) -179.8888 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) -178.9714 -DE/DX = 0.0 ! ! D22 D(15,5,6,14) 0.6352 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) -0.092 -DE/DX = 0.0 ! ! D24 D(6,5,8,9) -178.1708 -DE/DX = 0.0 ! ! D25 D(15,5,8,3) 179.3803 -DE/DX = 0.0 ! ! D26 D(15,5,8,9) 1.3015 -DE/DX = 0.0 ! ! D27 D(5,6,7,4) -0.095 -DE/DX = 0.0 ! ! D28 D(14,6,7,4) -179.7172 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01475570 RMS(Int)= 0.00798316 Iteration 2 RMS(Cart)= 0.00018925 RMS(Int)= 0.00798232 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00798232 Iteration 1 RMS(Cart)= 0.00801806 RMS(Int)= 0.00434026 Iteration 2 RMS(Cart)= 0.00435917 RMS(Int)= 0.00484844 Iteration 3 RMS(Cart)= 0.00236968 RMS(Int)= 0.00547443 Iteration 4 RMS(Cart)= 0.00128805 RMS(Int)= 0.00588571 Iteration 5 RMS(Cart)= 0.00070008 RMS(Int)= 0.00612567 Iteration 6 RMS(Cart)= 0.00038049 RMS(Int)= 0.00626031 Iteration 7 RMS(Cart)= 0.00020679 RMS(Int)= 0.00633465 Iteration 8 RMS(Cart)= 0.00011239 RMS(Int)= 0.00637538 Iteration 9 RMS(Cart)= 0.00006108 RMS(Int)= 0.00639761 Iteration 10 RMS(Cart)= 0.00003319 RMS(Int)= 0.00640972 Iteration 11 RMS(Cart)= 0.00001804 RMS(Int)= 0.00641631 Iteration 12 RMS(Cart)= 0.00000980 RMS(Int)= 0.00641990 Iteration 13 RMS(Cart)= 0.00000533 RMS(Int)= 0.00642185 Iteration 14 RMS(Cart)= 0.00000290 RMS(Int)= 0.00642291 Iteration 15 RMS(Cart)= 0.00000157 RMS(Int)= 0.00642348 Iteration 16 RMS(Cart)= 0.00000086 RMS(Int)= 0.00642379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.609466 -0.526433 0.920945 2 6 0 0.399462 0.407392 0.839979 3 6 0 1.523527 0.245979 1.821355 4 6 0 2.711813 0.953239 1.584628 5 6 0 2.547901 -0.571113 3.837532 6 6 0 3.688651 0.152821 3.487880 7 7 0 3.780411 0.908027 2.384751 8 6 0 1.444522 -0.520876 2.988955 9 1 0 0.529126 -1.046094 3.248866 10 1 0 -1.303949 -0.470982 0.186853 11 1 0 -0.417876 -1.449903 1.282819 12 8 0 0.343944 1.354704 0.067839 13 1 0 2.783374 1.578537 0.698390 14 1 0 4.569087 0.134454 4.128255 15 1 0 2.523651 -1.149753 4.756044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.377142 0.000000 3 C 2.440700 1.500891 0.000000 4 C 3.696052 2.489863 1.402954 0.000000 5 C 4.298539 3.815571 2.404569 2.725085 0.000000 6 C 5.052163 4.230242 2.733815 2.284129 1.395582 7 N 4.844732 3.750703 2.418523 1.335718 2.411952 8 C 2.914715 2.563578 1.399143 2.398161 1.392857 9 H 2.643039 2.816411 2.167043 3.395754 2.155826 10 H 1.012064 2.024778 3.343688 4.484254 5.307940 11 H 1.010177 2.076943 2.633454 3.957415 4.011815 12 O 2.274962 1.223389 2.386525 2.840534 4.772503 13 H 3.998974 2.659824 2.150343 1.086985 3.811909 14 H 6.127073 5.317239 3.822259 3.254214 2.160449 15 H 4.991285 4.719369 3.400105 3.809968 1.085853 6 7 8 9 10 6 C 0.000000 7 N 1.340018 0.000000 8 C 2.395602 2.804141 0.000000 9 H 3.387790 3.890520 1.086903 0.000000 10 H 6.017638 5.708165 3.925348 3.614809 0.000000 11 H 4.928953 4.939606 2.691192 2.219282 1.715970 12 O 4.932369 4.168562 3.641702 3.989619 2.462284 13 H 3.260896 2.070623 3.383304 4.298285 4.600914 14 H 1.088847 2.064033 3.389745 4.299804 7.098857 15 H 2.159205 3.381854 2.163933 2.502091 5.999063 11 12 13 14 15 11 H 0.000000 12 O 3.149978 0.000000 13 H 4.445335 2.529529 0.000000 14 H 5.956215 5.985635 4.127726 0.000000 15 H 4.561355 5.744797 4.896486 2.495419 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8816900 1.2274040 0.9445167 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1372889389 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.54D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.024090 -0.021999 -0.019366 Rot= 0.999997 0.001760 0.001819 -0.000386 Ang= 0.29 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.985290020 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000749334 -0.000913213 -0.001157750 2 6 -0.003112419 0.002364163 0.003701160 3 6 0.000436793 0.001030793 0.000018247 4 6 0.000380755 -0.000803996 -0.000511663 5 6 -0.000120399 -0.000021190 0.000037939 6 6 -0.000045916 0.000073888 0.000044952 7 7 -0.000045411 0.000233595 0.000022132 8 6 0.000226904 -0.000509041 -0.000427501 9 1 0.000265118 -0.000040654 0.000218268 10 1 0.000032382 -0.000086592 -0.000017333 11 1 -0.000081592 -0.000113957 -0.000385551 12 8 0.001347260 -0.001088630 -0.001481788 13 1 -0.000026138 -0.000083810 -0.000018878 14 1 0.000019485 -0.000066539 -0.000046466 15 1 -0.000026155 0.000025183 0.000004232 ------------------------------------------------------------------- Cartesian Forces: Max 0.003701160 RMS 0.000944024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001558464 RMS 0.000468776 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 34 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00717 0.01280 0.01630 0.01825 0.02156 Eigenvalues --- 0.02427 0.02660 0.02807 0.03523 0.03779 Eigenvalues --- 0.04166 0.11003 0.12020 0.13524 0.13802 Eigenvalues --- 0.15857 0.15968 0.18713 0.21762 0.22025 Eigenvalues --- 0.22873 0.24018 0.25172 0.31257 0.33315 Eigenvalues --- 0.34958 0.35254 0.35298 0.35469 0.41492 Eigenvalues --- 0.44585 0.44664 0.46355 0.47135 0.49769 Eigenvalues --- 0.50667 0.57837 0.901881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.07719880D-04 EMin= 7.16504004D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01481139 RMS(Int)= 0.00026259 Iteration 2 RMS(Cart)= 0.00026397 RMS(Int)= 0.00005192 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005192 Iteration 1 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60242 0.00013 0.00000 0.00047 0.00047 2.60289 R2 1.91252 -0.00001 0.00000 0.00010 0.00010 1.91262 R3 1.90896 -0.00006 0.00000 -0.00002 -0.00002 1.90894 R4 2.83627 0.00039 0.00000 0.00041 0.00041 2.83668 R5 2.31187 0.00004 0.00000 0.00037 0.00037 2.31224 R6 2.65120 -0.00001 0.00000 0.00009 0.00010 2.65130 R7 2.64400 0.00014 0.00000 0.00015 0.00016 2.64415 R8 2.52414 -0.00004 0.00000 0.00014 0.00014 2.52428 R9 2.05410 -0.00004 0.00000 -0.00038 -0.00038 2.05373 R10 2.63727 0.00000 0.00000 0.00007 0.00006 2.63733 R11 2.63212 -0.00010 0.00000 -0.00028 -0.00028 2.63184 R12 2.05196 -0.00001 0.00000 0.00000 0.00000 2.05196 R13 2.53227 0.00002 0.00000 0.00004 0.00003 2.53230 R14 2.05762 -0.00001 0.00000 -0.00001 -0.00001 2.05761 R15 2.05395 -0.00015 0.00000 -0.00022 -0.00022 2.05373 A1 2.00748 -0.00010 0.00000 -0.00374 -0.00375 2.00372 A2 2.09670 0.00015 0.00000 0.00061 0.00059 2.09730 A3 2.02647 -0.00019 0.00000 -0.00276 -0.00278 2.02369 A4 2.02341 0.00111 0.00000 0.00502 0.00480 2.02821 A5 2.12813 -0.00012 0.00000 -0.00022 -0.00044 2.12769 A6 2.12933 -0.00084 0.00000 -0.00230 -0.00253 2.12681 A7 2.05985 -0.00039 0.00000 -0.00269 -0.00276 2.05709 A8 2.16797 0.00050 0.00000 0.00354 0.00348 2.17145 A9 2.05436 -0.00009 0.00000 0.00000 -0.00004 2.05432 A10 2.16454 0.00011 0.00000 0.00021 0.00022 2.16476 A11 2.07525 -0.00010 0.00000 -0.00103 -0.00104 2.07422 A12 2.04339 -0.00001 0.00000 0.00082 0.00082 2.04421 A13 2.06709 0.00003 0.00000 0.00001 0.00001 2.06710 A14 2.10205 0.00001 0.00000 0.00017 0.00017 2.10222 A15 2.11399 -0.00004 0.00000 -0.00017 -0.00017 2.11382 A16 2.15864 0.00001 0.00000 0.00020 0.00019 2.15883 A17 2.10000 -0.00002 0.00000 -0.00025 -0.00025 2.09976 A18 2.02449 0.00001 0.00000 0.00008 0.00008 2.02457 A19 2.04589 -0.00006 0.00000 -0.00022 -0.00023 2.04566 A20 2.07539 0.00001 0.00000 0.00010 0.00011 2.07549 A21 2.10827 0.00031 0.00000 0.00249 0.00248 2.11075 A22 2.09908 -0.00032 0.00000 -0.00265 -0.00265 2.09643 D1 -3.02235 0.00115 0.00000 0.02035 0.02036 -3.00199 D2 0.19086 -0.00111 0.00000 -0.01840 -0.01842 0.17244 D3 -0.46808 0.00086 0.00000 0.00915 0.00917 -0.45891 D4 2.74513 -0.00140 0.00000 -0.02960 -0.02961 2.71552 D5 2.87979 -0.00156 0.00000 0.00000 0.00000 2.87980 D6 -0.31096 -0.00107 0.00000 0.02118 0.02119 -0.28977 D7 -0.33347 0.00073 0.00000 0.03887 0.03886 -0.29461 D8 2.75896 0.00122 0.00000 0.06005 0.06004 2.81901 D9 3.12996 0.00013 0.00000 0.00867 0.00863 3.13859 D10 -0.01464 0.00022 0.00000 0.01008 0.01005 -0.00459 D11 0.03428 -0.00034 0.00000 -0.01122 -0.01122 0.02306 D12 -3.11032 -0.00025 0.00000 -0.00982 -0.00980 -3.12012 D13 -3.11796 -0.00018 0.00000 -0.01261 -0.01264 -3.13060 D14 -0.00844 -0.00026 0.00000 -0.01479 -0.01482 -0.02326 D15 -0.02538 0.00029 0.00000 0.00844 0.00845 -0.01694 D16 3.08413 0.00022 0.00000 0.00626 0.00627 3.09040 D17 -0.01883 0.00017 0.00000 0.00644 0.00643 -0.01240 D18 3.12571 0.00008 0.00000 0.00506 0.00504 3.13076 D19 0.01221 -0.00008 0.00000 -0.00315 -0.00315 0.00907 D20 -3.14032 0.00005 0.00000 -0.00012 -0.00012 -3.14043 D21 -3.11849 -0.00010 0.00000 -0.00364 -0.00364 -3.12213 D22 0.01217 0.00003 0.00000 -0.00061 -0.00061 0.01156 D23 0.00407 -0.00010 0.00000 -0.00186 -0.00186 0.00221 D24 -3.10561 -0.00004 0.00000 0.00022 0.00020 -3.10541 D25 3.13470 -0.00008 0.00000 -0.00137 -0.00136 3.13334 D26 0.02501 -0.00002 0.00000 0.00071 0.00070 0.02571 D27 -0.00514 0.00004 0.00000 0.00098 0.00098 -0.00417 D28 -3.13623 -0.00008 0.00000 -0.00193 -0.00193 -3.13816 Item Value Threshold Converged? Maximum Force 0.001435 0.000450 NO RMS Force 0.000374 0.000300 NO Maximum Displacement 0.053254 0.001800 NO RMS Displacement 0.014784 0.001200 NO Predicted change in Energy=-1.047647D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.617526 -0.518791 0.923224 2 6 0 0.396146 0.410430 0.844371 3 6 0 1.516700 0.254416 1.830949 4 6 0 2.705212 0.960076 1.590299 5 6 0 2.552067 -0.575787 3.836147 6 6 0 3.689501 0.153693 3.487082 7 7 0 3.776307 0.914174 2.387160 8 6 0 1.445319 -0.522617 2.992395 9 1 0 0.533654 -1.052868 3.254714 10 1 0 -1.295083 -0.472746 0.172773 11 1 0 -0.434651 -1.438948 1.297794 12 8 0 0.367782 1.331730 0.039658 13 1 0 2.773400 1.585410 0.704065 14 1 0 4.572344 0.133153 4.124062 15 1 0 2.533003 -1.161327 4.750397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.377389 0.000000 3 C 2.444736 1.501106 0.000000 4 C 3.697651 2.488033 1.403007 0.000000 5 C 4.305193 3.817243 2.404587 2.725098 0.000000 6 C 5.057280 4.230370 2.733859 2.284046 1.395615 7 N 4.847914 3.749593 2.418775 1.335792 2.412117 8 C 2.921782 2.566194 1.399226 2.398246 1.392707 9 H 2.654486 2.823101 2.168519 3.396746 2.153987 10 H 1.012117 2.022696 3.344315 4.479366 5.313331 11 H 1.010166 2.077502 2.638088 3.962274 4.013572 12 O 2.275071 1.223585 2.385234 2.829521 4.777347 13 H 3.996758 2.655486 2.149583 1.086785 3.811783 14 H 6.132304 5.317320 3.822307 3.254220 2.160327 15 H 4.998593 4.721612 3.400055 3.810017 1.085852 6 7 8 9 10 6 C 0.000000 7 N 1.340036 0.000000 8 C 2.395509 2.804315 0.000000 9 H 3.386613 3.890591 1.086789 0.000000 10 H 6.018567 5.704915 3.932247 3.630314 0.000000 11 H 4.933367 4.945308 2.691769 2.217252 1.714516 12 O 4.930144 4.159707 3.649431 4.006295 2.457432 13 H 3.261018 2.071035 3.382903 4.299160 4.590298 14 H 1.088843 2.064098 3.389541 4.298073 7.099754 15 H 2.159335 3.382070 2.163695 2.499245 6.006915 11 12 13 14 15 11 H 0.000000 12 O 3.146977 0.000000 13 H 4.448690 2.508544 0.000000 14 H 5.960645 5.983084 4.128151 0.000000 15 H 4.561196 5.752789 4.896443 2.495373 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8820330 1.2281081 0.9431824 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1103756507 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.50D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.006954 -0.010132 -0.005689 Rot= 0.999998 0.001885 0.000864 0.000670 Ang= 0.25 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.985393035 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000285209 -0.000124740 -0.000261876 2 6 -0.000322656 0.000068489 0.000203249 3 6 -0.000150976 0.000400162 0.000234906 4 6 0.000206597 -0.000400785 -0.000133266 5 6 -0.000016447 -0.000008370 0.000024487 6 6 0.000039614 0.000022185 0.000000587 7 7 -0.000052371 -0.000006346 -0.000017505 8 6 0.000018217 0.000085870 -0.000075583 9 1 0.000025195 -0.000036404 0.000038841 10 1 0.000038445 -0.000059184 -0.000003640 11 1 -0.000010525 0.000051234 -0.000003190 12 8 -0.000073848 -0.000018823 0.000039064 13 1 0.000004143 0.000003705 -0.000027123 14 1 0.000005358 0.000012827 -0.000008813 15 1 0.000004047 0.000010180 -0.000010140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400785 RMS 0.000134501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000460219 RMS 0.000091815 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 34 out of 73 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= -1.03D-04 DEPred=-1.05D-04 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 9.14D-02 DXNew= 8.8882D-01 2.7421D-01 Trust test= 9.83D-01 RLast= 9.14D-02 DXMaxT set to 5.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00716 0.01276 0.01637 0.01817 0.02153 Eigenvalues --- 0.02430 0.02657 0.02806 0.03523 0.03779 Eigenvalues --- 0.04247 0.11000 0.12022 0.13520 0.13774 Eigenvalues --- 0.15859 0.15967 0.18725 0.21773 0.22014 Eigenvalues --- 0.22973 0.24040 0.25185 0.31251 0.33268 Eigenvalues --- 0.34958 0.35255 0.35299 0.35466 0.41490 Eigenvalues --- 0.44586 0.44732 0.46358 0.47140 0.49781 Eigenvalues --- 0.50666 0.57836 0.901871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.07730006D-07 EMin= 7.15965327D-03 Quartic linear search produced a step of -0.00795. Iteration 1 RMS(Cart)= 0.00066307 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60289 -0.00018 0.00000 -0.00039 -0.00039 2.60249 R2 1.91262 -0.00002 0.00000 -0.00001 -0.00001 1.91261 R3 1.90894 -0.00006 0.00000 -0.00009 -0.00009 1.90885 R4 2.83668 0.00008 0.00000 0.00034 0.00034 2.83702 R5 2.31224 -0.00003 0.00000 -0.00002 -0.00002 2.31222 R6 2.65130 0.00001 0.00000 0.00001 0.00000 2.65130 R7 2.64415 -0.00002 0.00000 -0.00008 -0.00009 2.64407 R8 2.52428 -0.00004 0.00000 -0.00006 -0.00006 2.52422 R9 2.05373 0.00002 0.00000 0.00006 0.00006 2.05379 R10 2.63733 0.00000 0.00000 0.00001 0.00001 2.63734 R11 2.63184 0.00001 0.00000 0.00003 0.00004 2.63187 R12 2.05196 -0.00001 0.00000 -0.00004 -0.00004 2.05193 R13 2.53230 -0.00003 0.00000 -0.00007 -0.00007 2.53223 R14 2.05761 0.00000 0.00000 0.00001 0.00001 2.05762 R15 2.05373 0.00001 0.00000 0.00004 0.00004 2.05377 A1 2.00372 0.00001 0.00003 -0.00020 -0.00017 2.00356 A2 2.09730 -0.00001 0.00000 -0.00042 -0.00043 2.09687 A3 2.02369 -0.00001 0.00002 -0.00057 -0.00055 2.02314 A4 2.02821 -0.00002 -0.00004 0.00001 -0.00002 2.02819 A5 2.12769 -0.00004 0.00000 -0.00011 -0.00011 2.12758 A6 2.12681 0.00006 0.00002 0.00009 0.00011 2.12692 A7 2.05709 0.00007 0.00002 0.00032 0.00034 2.05743 A8 2.17145 0.00000 -0.00003 0.00000 -0.00002 2.17143 A9 2.05432 -0.00006 0.00000 -0.00030 -0.00030 2.05402 A10 2.16476 0.00004 0.00000 0.00015 0.00015 2.16491 A11 2.07422 -0.00001 0.00001 0.00001 0.00002 2.07424 A12 2.04421 -0.00003 -0.00001 -0.00016 -0.00016 2.04404 A13 2.06710 0.00000 0.00000 -0.00001 -0.00001 2.06709 A14 2.10222 0.00000 0.00000 0.00006 0.00006 2.10227 A15 2.11382 -0.00001 0.00000 -0.00005 -0.00005 2.11377 A16 2.15883 -0.00004 0.00000 -0.00019 -0.00019 2.15864 A17 2.09976 0.00002 0.00000 0.00014 0.00014 2.09990 A18 2.02457 0.00001 0.00000 0.00005 0.00005 2.02462 A19 2.04566 0.00002 0.00000 0.00012 0.00012 2.04578 A20 2.07549 0.00004 0.00000 0.00023 0.00023 2.07572 A21 2.11075 0.00003 -0.00002 0.00037 0.00035 2.11110 A22 2.09643 -0.00007 0.00002 -0.00058 -0.00056 2.09587 D1 -3.00199 0.00016 -0.00016 0.00272 0.00256 -2.99943 D2 0.17244 -0.00007 0.00015 0.00285 0.00300 0.17543 D3 -0.45891 0.00013 -0.00007 0.00051 0.00044 -0.45847 D4 2.71552 -0.00010 0.00024 0.00064 0.00087 2.71639 D5 2.87980 -0.00046 0.00000 0.00000 0.00000 2.87979 D6 -0.28977 -0.00028 -0.00017 0.00087 0.00070 -0.28907 D7 -0.29461 -0.00023 -0.00031 -0.00013 -0.00044 -0.29506 D8 2.81901 -0.00005 -0.00048 0.00074 0.00026 2.81926 D9 3.13859 0.00008 -0.00007 0.00047 0.00040 3.13899 D10 -0.00459 0.00009 -0.00008 0.00032 0.00024 -0.00436 D11 0.02306 -0.00008 0.00009 -0.00034 -0.00025 0.02281 D12 -3.12012 -0.00008 0.00008 -0.00050 -0.00042 -3.12054 D13 -3.13060 -0.00010 0.00010 -0.00058 -0.00048 -3.13108 D14 -0.02326 -0.00010 0.00012 -0.00001 0.00011 -0.02315 D15 -0.01694 0.00008 -0.00007 0.00029 0.00023 -0.01671 D16 3.09040 0.00008 -0.00005 0.00087 0.00082 3.09121 D17 -0.01240 0.00003 -0.00005 0.00017 0.00012 -0.01229 D18 3.13076 0.00003 -0.00004 0.00032 0.00028 3.13104 D19 0.00907 -0.00002 0.00003 -0.00007 -0.00005 0.00902 D20 -3.14043 0.00001 0.00000 0.00019 0.00019 -3.14024 D21 -3.12213 -0.00004 0.00003 -0.00032 -0.00029 -3.12242 D22 0.01156 -0.00001 0.00000 -0.00006 -0.00006 0.01150 D23 0.00221 -0.00003 0.00001 -0.00010 -0.00009 0.00212 D24 -3.10541 -0.00004 0.00000 -0.00069 -0.00069 -3.10611 D25 3.13334 -0.00001 0.00001 0.00015 0.00016 3.13349 D26 0.02571 -0.00002 -0.00001 -0.00044 -0.00045 0.02527 D27 -0.00417 0.00002 -0.00001 0.00004 0.00003 -0.00413 D28 -3.13816 -0.00001 0.00002 -0.00021 -0.00019 -3.13836 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.002385 0.001800 NO RMS Displacement 0.000663 0.001200 YES Predicted change in Energy=-3.114399D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.617818 -0.518382 0.923528 2 6 0 0.395755 0.410602 0.844264 3 6 0 1.516437 0.254905 1.831021 4 6 0 2.705191 0.960192 1.590461 5 6 0 2.552002 -0.575756 3.836095 6 6 0 3.689577 0.153553 3.487117 7 7 0 3.776298 0.914041 2.387240 8 6 0 1.445247 -0.522250 2.992342 9 1 0 0.533939 -1.053092 3.254790 10 1 0 -1.294004 -0.474008 0.171748 11 1 0 -0.434673 -1.438111 1.298895 12 8 0 0.367106 1.331760 0.039418 13 1 0 2.773704 1.585437 0.704149 14 1 0 4.572561 0.132713 4.123898 15 1 0 2.532856 -1.161605 4.750122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.377180 0.000000 3 C 2.444701 1.501286 0.000000 4 C 3.697753 2.488445 1.403010 0.000000 5 C 4.305124 3.817506 2.404727 2.724973 0.000000 6 C 5.057385 4.230840 2.734130 2.284072 1.395620 7 N 4.847943 3.749973 2.418845 1.335760 2.411966 8 C 2.921686 2.566298 1.399180 2.397992 1.392726 9 H 2.654665 2.823496 2.168704 3.396710 2.153681 10 H 1.012111 2.022399 3.344111 4.479201 5.313149 11 H 1.010121 2.077026 2.637478 3.961770 4.012638 12 O 2.274808 1.223572 2.385460 2.830272 4.777776 13 H 3.997075 2.656033 2.149622 1.086818 3.811692 14 H 6.132400 5.317793 3.822579 3.254242 2.160421 15 H 4.998331 4.721733 3.400112 3.809880 1.085832 6 7 8 9 10 6 C 0.000000 7 N 1.339998 0.000000 8 C 2.395522 2.804082 0.000000 9 H 3.386446 3.890392 1.086810 0.000000 10 H 6.018437 5.704652 3.932121 3.630684 0.000000 11 H 4.932661 4.944633 2.690849 2.216298 1.714178 12 O 4.930884 4.160450 3.649589 4.006740 2.457152 13 H 3.260985 2.070932 3.382746 4.299320 4.590318 14 H 1.088845 2.064096 3.389614 4.297900 7.099590 15 H 2.159358 3.381963 2.163668 2.498692 6.006593 11 12 13 14 15 11 H 0.000000 12 O 3.146635 0.000000 13 H 4.448511 2.509569 0.000000 14 H 5.959909 5.983857 4.128071 0.000000 15 H 4.560006 5.753093 4.896340 2.495559 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8826306 1.2279106 0.9430937 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1071356012 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.49D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.000516 0.000316 0.000198 Rot= 1.000000 0.000006 -0.000026 0.000024 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.985393323 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000201963 -0.000288210 -0.000293158 2 6 -0.000198170 0.000237881 0.000291649 3 6 -0.000158581 0.000378580 0.000200927 4 6 0.000170046 -0.000342952 -0.000214557 5 6 0.000007431 0.000014445 -0.000001089 6 6 0.000002886 0.000001155 0.000008600 7 7 -0.000015850 0.000010264 -0.000029813 8 6 0.000002199 -0.000002419 0.000002588 9 1 0.000005781 0.000003155 0.000015999 10 1 -0.000005414 -0.000011962 0.000012552 11 1 -0.000001101 -0.000005343 0.000015572 12 8 0.000000138 -0.000015306 0.000005677 13 1 -0.000011103 -0.000000353 -0.000012655 14 1 -0.000002024 0.000015774 -0.000004328 15 1 0.000001799 0.000005290 0.000002038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378580 RMS 0.000132957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000464804 RMS 0.000085686 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 34 out of 73 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= -2.88D-07 DEPred=-3.11D-07 R= 9.26D-01 Trust test= 9.26D-01 RLast= 4.61D-03 DXMaxT set to 5.28D-01 ITU= 0 1 0 Eigenvalues --- 0.00730 0.01268 0.01694 0.01805 0.02167 Eigenvalues --- 0.02423 0.02658 0.02817 0.03524 0.03777 Eigenvalues --- 0.04207 0.10955 0.11999 0.13331 0.13611 Eigenvalues --- 0.15910 0.15963 0.19080 0.21536 0.21954 Eigenvalues --- 0.23007 0.24152 0.25379 0.31269 0.33787 Eigenvalues --- 0.34976 0.35271 0.35355 0.35496 0.41632 Eigenvalues --- 0.44520 0.45515 0.46330 0.47157 0.49961 Eigenvalues --- 0.50834 0.57794 0.900301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.35428572D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93097 0.06903 Iteration 1 RMS(Cart)= 0.00021765 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60249 0.00003 0.00003 -0.00006 -0.00003 2.60246 R2 1.91261 0.00000 0.00000 -0.00002 -0.00002 1.91259 R3 1.90885 0.00000 0.00001 -0.00003 -0.00002 1.90883 R4 2.83702 -0.00002 -0.00002 -0.00002 -0.00004 2.83698 R5 2.31222 -0.00001 0.00000 0.00000 0.00000 2.31221 R6 2.65130 0.00000 0.00000 0.00001 0.00001 2.65131 R7 2.64407 0.00001 0.00001 -0.00001 0.00000 2.64407 R8 2.52422 -0.00002 0.00000 -0.00005 -0.00005 2.52417 R9 2.05379 0.00001 0.00000 0.00002 0.00001 2.05380 R10 2.63734 0.00000 0.00000 -0.00001 -0.00001 2.63733 R11 2.63187 0.00000 0.00000 0.00001 0.00001 2.63188 R12 2.05193 0.00000 0.00000 0.00000 0.00000 2.05193 R13 2.53223 0.00001 0.00001 0.00002 0.00002 2.53225 R14 2.05762 0.00000 0.00000 -0.00001 -0.00001 2.05761 R15 2.05377 0.00000 0.00000 0.00001 0.00000 2.05378 A1 2.00356 0.00001 0.00001 0.00028 0.00029 2.00385 A2 2.09687 0.00000 0.00003 0.00022 0.00025 2.09712 A3 2.02314 0.00000 0.00004 0.00021 0.00025 2.02339 A4 2.02819 0.00000 0.00000 -0.00001 -0.00001 2.02817 A5 2.12758 0.00002 0.00001 0.00001 0.00002 2.12760 A6 2.12692 -0.00001 -0.00001 0.00000 0.00000 2.12692 A7 2.05743 -0.00002 -0.00002 -0.00010 -0.00013 2.05731 A8 2.17143 0.00002 0.00000 0.00016 0.00016 2.17158 A9 2.05402 0.00000 0.00002 -0.00005 -0.00003 2.05399 A10 2.16491 0.00001 -0.00001 0.00005 0.00004 2.16495 A11 2.07424 -0.00001 0.00000 -0.00008 -0.00008 2.07416 A12 2.04404 0.00000 0.00001 0.00003 0.00004 2.04408 A13 2.06709 0.00000 0.00000 0.00002 0.00002 2.06711 A14 2.10227 0.00000 0.00000 0.00003 0.00003 2.10230 A15 2.11377 -0.00001 0.00000 -0.00005 -0.00005 2.11373 A16 2.15864 0.00000 0.00001 -0.00003 -0.00002 2.15862 A17 2.09990 0.00000 -0.00001 0.00003 0.00002 2.09991 A18 2.02462 0.00000 0.00000 0.00001 0.00001 2.02463 A19 2.04578 0.00000 -0.00001 0.00000 -0.00001 2.04577 A20 2.07572 -0.00001 -0.00002 0.00002 0.00000 2.07572 A21 2.11110 0.00001 -0.00002 0.00012 0.00009 2.11119 A22 2.09587 -0.00001 0.00004 -0.00013 -0.00009 2.09578 D1 -2.99943 0.00012 -0.00018 -0.00022 -0.00039 -2.99982 D2 0.17543 -0.00013 -0.00021 -0.00026 -0.00047 0.17496 D3 -0.45847 0.00013 -0.00003 0.00106 0.00103 -0.45744 D4 2.71639 -0.00012 -0.00006 0.00101 0.00095 2.71734 D5 2.87979 -0.00046 0.00000 0.00000 0.00000 2.87979 D6 -0.28907 -0.00030 -0.00005 0.00011 0.00006 -0.28901 D7 -0.29506 -0.00021 0.00003 0.00005 0.00008 -0.29498 D8 2.81926 -0.00004 -0.00002 0.00015 0.00014 2.81940 D9 3.13899 0.00008 -0.00003 0.00006 0.00003 3.13902 D10 -0.00436 0.00009 -0.00002 0.00009 0.00008 -0.00428 D11 0.02281 -0.00008 0.00002 -0.00005 -0.00003 0.02278 D12 -3.12054 -0.00007 0.00003 -0.00001 0.00002 -3.12052 D13 -3.13108 -0.00009 0.00003 -0.00009 -0.00006 -3.13114 D14 -0.02315 -0.00010 -0.00001 -0.00009 -0.00010 -0.02325 D15 -0.01671 0.00007 -0.00002 0.00002 0.00000 -0.01671 D16 3.09121 0.00006 -0.00006 0.00001 -0.00004 3.09117 D17 -0.01229 0.00003 -0.00001 0.00003 0.00002 -0.01226 D18 3.13104 0.00002 -0.00002 -0.00001 -0.00003 3.13101 D19 0.00902 -0.00002 0.00000 -0.00005 -0.00005 0.00897 D20 -3.14024 0.00000 -0.00001 -0.00007 -0.00008 -3.14033 D21 -3.12242 -0.00003 0.00002 -0.00009 -0.00007 -3.12249 D22 0.01150 -0.00001 0.00000 -0.00011 -0.00010 0.01139 D23 0.00212 -0.00003 0.00001 0.00003 0.00004 0.00216 D24 -3.10611 -0.00002 0.00005 0.00003 0.00007 -3.10603 D25 3.13349 -0.00002 -0.00001 0.00007 0.00006 3.13356 D26 0.02527 -0.00001 0.00003 0.00007 0.00010 0.02537 D27 -0.00413 0.00002 0.00000 0.00002 0.00002 -0.00411 D28 -3.13836 0.00000 0.00001 0.00004 0.00005 -3.13831 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000915 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-1.768950D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3772 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0121 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0101 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5013 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2236 -DE/DX = 0.0 ! ! R6 R(3,4) 1.403 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3992 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3358 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0868 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3956 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3927 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0858 -DE/DX = 0.0 ! ! R13 R(6,7) 1.34 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,10) 114.7953 -DE/DX = 0.0 ! ! A2 A(2,1,11) 120.1416 -DE/DX = 0.0 ! ! A3 A(10,1,11) 115.9174 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.2064 -DE/DX = 0.0 ! ! A5 A(1,2,12) 121.9015 -DE/DX = 0.0 ! ! A6 A(3,2,12) 121.8636 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.8822 -DE/DX = 0.0 ! ! A8 A(2,3,8) 124.4135 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.6867 -DE/DX = 0.0 ! ! A10 A(3,4,7) 124.04 -DE/DX = 0.0 ! ! A11 A(3,4,13) 118.8449 -DE/DX = 0.0 ! ! A12 A(7,4,13) 117.115 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.4356 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.4514 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.1104 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.6811 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.3154 -DE/DX = 0.0 ! ! A18 A(7,6,14) 116.0022 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.2145 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.9303 -DE/DX = 0.0 ! ! A21 A(3,8,9) 120.9569 -DE/DX = 0.0 ! ! A22 A(5,8,9) 120.0846 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -171.8547 -DE/DX = 0.0001 ! ! D2 D(10,1,2,12) 10.0516 -DE/DX = -0.0001 ! ! D3 D(11,1,2,3) -26.2684 -DE/DX = 0.0001 ! ! D4 D(11,1,2,12) 155.6379 -DE/DX = -0.0001 ! ! D5 D(1,2,3,4) 165.0001 -DE/DX = -0.0005 ! ! D6 D(1,2,3,8) -16.5626 -DE/DX = -0.0003 ! ! D7 D(12,2,3,4) -16.9054 -DE/DX = -0.0002 ! ! D8 D(12,2,3,8) 161.5319 -DE/DX = 0.0 ! ! D9 D(2,3,4,7) 179.8512 -DE/DX = 0.0001 ! ! D10 D(2,3,4,13) -0.2496 -DE/DX = 0.0001 ! ! D11 D(8,3,4,7) 1.307 -DE/DX = -0.0001 ! ! D12 D(8,3,4,13) -178.7938 -DE/DX = -0.0001 ! ! D13 D(2,3,8,5) -179.3977 -DE/DX = -0.0001 ! ! D14 D(2,3,8,9) -1.3266 -DE/DX = -0.0001 ! ! D15 D(4,3,8,5) -0.9576 -DE/DX = 0.0001 ! ! D16 D(4,3,8,9) 177.1135 -DE/DX = 0.0001 ! ! D17 D(3,4,7,6) -0.7039 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 179.3953 -DE/DX = 0.0 ! ! D19 D(8,5,6,7) 0.5168 -DE/DX = 0.0 ! ! D20 D(8,5,6,14) -179.9227 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) -178.9016 -DE/DX = 0.0 ! ! D22 D(15,5,6,14) 0.6589 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) 0.1216 -DE/DX = 0.0 ! ! D24 D(6,5,8,9) -177.9667 -DE/DX = 0.0 ! ! D25 D(15,5,8,3) 179.536 -DE/DX = 0.0 ! ! D26 D(15,5,8,9) 1.4477 -DE/DX = 0.0 ! ! D27 D(5,6,7,4) -0.2367 -DE/DX = 0.0 ! ! D28 D(14,6,7,4) -179.8146 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01471350 RMS(Int)= 0.00798137 Iteration 2 RMS(Cart)= 0.00018976 RMS(Int)= 0.00798053 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00798053 Iteration 1 RMS(Cart)= 0.00799362 RMS(Int)= 0.00433731 Iteration 2 RMS(Cart)= 0.00434453 RMS(Int)= 0.00484513 Iteration 3 RMS(Cart)= 0.00236074 RMS(Int)= 0.00547038 Iteration 4 RMS(Cart)= 0.00128258 RMS(Int)= 0.00588096 Iteration 5 RMS(Cart)= 0.00069675 RMS(Int)= 0.00612037 Iteration 6 RMS(Cart)= 0.00037849 RMS(Int)= 0.00625463 Iteration 7 RMS(Cart)= 0.00020559 RMS(Int)= 0.00632872 Iteration 8 RMS(Cart)= 0.00011168 RMS(Int)= 0.00636929 Iteration 9 RMS(Cart)= 0.00006066 RMS(Int)= 0.00639142 Iteration 10 RMS(Cart)= 0.00003295 RMS(Int)= 0.00640347 Iteration 11 RMS(Cart)= 0.00001790 RMS(Int)= 0.00641002 Iteration 12 RMS(Cart)= 0.00000972 RMS(Int)= 0.00641358 Iteration 13 RMS(Cart)= 0.00000528 RMS(Int)= 0.00641552 Iteration 14 RMS(Cart)= 0.00000287 RMS(Int)= 0.00641657 Iteration 15 RMS(Cart)= 0.00000156 RMS(Int)= 0.00641714 Iteration 16 RMS(Cart)= 0.00000085 RMS(Int)= 0.00641745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.631333 -0.498993 0.941565 2 6 0 0.415685 0.387539 0.819860 3 6 0 1.533428 0.231547 1.809867 4 6 0 2.709375 0.965602 1.592639 5 6 0 2.555329 -0.582803 3.829134 6 6 0 3.684711 0.166702 3.497163 7 7 0 3.770918 0.935090 2.402863 8 6 0 1.458651 -0.545069 2.971464 9 1 0 0.551980 -1.089083 3.222828 10 1 0 -1.320340 -0.446677 0.202029 11 1 0 -0.476915 -1.415489 1.337313 12 8 0 0.393283 1.303007 0.008348 13 1 0 2.776047 1.600180 0.712829 14 1 0 4.559533 0.159191 4.145419 15 1 0 2.533825 -1.170744 4.741767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.377315 0.000000 3 C 2.444142 1.501265 0.000000 4 C 3.705302 2.488444 1.403166 0.000000 5 C 4.301151 3.817770 2.405179 2.724554 0.000000 6 C 5.059888 4.231223 2.734811 2.284017 1.395516 7 N 4.855080 3.750107 2.419293 1.335765 2.411619 8 C 2.913872 2.566502 1.399296 2.397414 1.392740 9 H 2.636778 2.823693 2.168816 3.396115 2.153448 10 H 1.012117 2.022725 3.345015 4.490761 5.309919 11 H 1.010162 2.077354 2.641498 3.985879 4.012112 12 O 2.273309 1.223575 2.386091 2.826323 4.777984 13 H 4.008626 2.655797 2.149593 1.086831 3.811232 14 H 6.135387 5.318172 3.823264 3.254238 2.160422 15 H 4.991094 4.721876 3.400478 3.809435 1.085834 6 7 8 9 10 6 C 0.000000 7 N 1.339905 0.000000 8 C 2.395479 2.803704 0.000000 9 H 3.386186 3.889882 1.086825 0.000000 10 H 6.023677 5.716106 3.924569 3.611578 0.000000 11 H 4.948476 4.970383 2.678525 2.172632 1.714302 12 O 4.929150 4.156620 3.651089 4.010008 2.456708 13 H 3.260836 2.070828 3.382167 4.298686 4.607703 14 H 1.088855 2.064081 3.389634 4.297656 7.105653 15 H 2.159245 3.381628 2.163664 2.498311 5.999007 11 12 13 14 15 11 H 0.000000 12 O 3.148589 0.000000 13 H 4.479509 2.502432 0.000000 14 H 5.977532 5.981748 4.127947 0.000000 15 H 4.551348 5.753836 4.895818 2.495567 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8849675 1.2299093 0.9414801 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1394362864 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.51D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.023867 -0.023530 -0.019463 Rot= 0.999997 0.001809 0.001833 -0.000446 Ang= 0.30 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.985142410 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001005424 -0.001414245 -0.001443036 2 6 -0.003349824 0.003006849 0.003858909 3 6 0.000205773 0.001429353 0.000459797 4 6 0.000606108 -0.001243174 -0.000889967 5 6 -0.000142537 -0.000021927 0.000049579 6 6 -0.000029649 0.000071371 0.000042013 7 7 -0.000059568 0.000233462 0.000021608 8 6 0.000215972 -0.000483721 -0.000440627 9 1 0.000298510 -0.000096094 0.000209077 10 1 0.000033943 -0.000087148 -0.000021509 11 1 -0.000118391 -0.000109560 -0.000353336 12 8 0.001356517 -0.001167748 -0.001424143 13 1 -0.000018138 -0.000073746 -0.000022125 14 1 0.000022388 -0.000066576 -0.000050454 15 1 -0.000026526 0.000022904 0.000004213 ------------------------------------------------------------------- Cartesian Forces: Max 0.003858909 RMS 0.001068353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002160661 RMS 0.000547609 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 35 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00730 0.01270 0.01694 0.01805 0.02167 Eigenvalues --- 0.02423 0.02658 0.02817 0.03524 0.03777 Eigenvalues --- 0.04209 0.10955 0.11998 0.13331 0.13610 Eigenvalues --- 0.15909 0.15963 0.19070 0.21520 0.21949 Eigenvalues --- 0.22968 0.24148 0.25377 0.31269 0.33770 Eigenvalues --- 0.34975 0.35271 0.35353 0.35493 0.41628 Eigenvalues --- 0.44516 0.45511 0.46326 0.47156 0.49965 Eigenvalues --- 0.50834 0.57794 0.900321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.14463665D-04 EMin= 7.29857080D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01603552 RMS(Int)= 0.00028726 Iteration 2 RMS(Cart)= 0.00028802 RMS(Int)= 0.00005296 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005296 Iteration 1 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60275 0.00015 0.00000 -0.00023 -0.00023 2.60252 R2 1.91262 -0.00001 0.00000 0.00005 0.00005 1.91268 R3 1.90893 -0.00007 0.00000 -0.00021 -0.00021 1.90872 R4 2.83698 0.00042 0.00000 0.00102 0.00102 2.83800 R5 2.31222 0.00005 0.00000 0.00039 0.00039 2.31261 R6 2.65160 -0.00002 0.00000 0.00006 0.00007 2.65167 R7 2.64429 0.00014 0.00000 0.00000 0.00001 2.64430 R8 2.52423 -0.00004 0.00000 0.00013 0.00013 2.52436 R9 2.05381 -0.00003 0.00000 -0.00032 -0.00032 2.05349 R10 2.63714 0.00002 0.00000 0.00013 0.00012 2.63727 R11 2.63190 -0.00011 0.00000 -0.00025 -0.00025 2.63164 R12 2.05193 0.00000 0.00000 -0.00004 -0.00004 2.05189 R13 2.53205 0.00003 0.00000 -0.00007 -0.00008 2.53197 R14 2.05764 -0.00001 0.00000 0.00000 0.00000 2.05764 R15 2.05380 -0.00015 0.00000 -0.00016 -0.00016 2.05364 A1 2.00388 -0.00012 0.00000 -0.00338 -0.00339 2.00049 A2 2.09716 0.00019 0.00000 0.00117 0.00116 2.09832 A3 2.02330 -0.00019 0.00000 -0.00269 -0.00270 2.02060 A4 2.02732 0.00111 0.00000 0.00526 0.00503 2.03235 A5 2.12501 -0.00001 0.00000 -0.00004 -0.00026 2.12474 A6 2.12791 -0.00091 0.00000 -0.00239 -0.00262 2.12529 A7 2.05728 -0.00045 0.00000 -0.00273 -0.00281 2.05447 A8 2.17160 0.00054 0.00000 0.00403 0.00394 2.17555 A9 2.05290 -0.00005 0.00000 -0.00017 -0.00023 2.05268 A10 2.16538 0.00008 0.00000 0.00029 0.00030 2.16568 A11 2.07395 -0.00008 0.00000 -0.00087 -0.00087 2.07307 A12 2.04385 -0.00001 0.00000 0.00058 0.00058 2.04443 A13 2.06714 0.00002 0.00000 -0.00001 -0.00001 2.06713 A14 2.10224 0.00002 0.00000 0.00025 0.00025 2.10249 A15 2.11374 -0.00004 0.00000 -0.00023 -0.00023 2.11352 A16 2.15837 0.00002 0.00000 0.00002 0.00001 2.15838 A17 2.10004 -0.00002 0.00000 -0.00011 -0.00011 2.09993 A18 2.02471 0.00000 0.00000 0.00013 0.00013 2.02484 A19 2.04581 -0.00006 0.00000 -0.00008 -0.00008 2.04572 A20 2.07620 0.00000 0.00000 0.00031 0.00032 2.07652 A21 2.11109 0.00034 0.00000 0.00316 0.00315 2.11424 A22 2.09545 -0.00034 0.00000 -0.00348 -0.00348 2.09197 D1 -3.02366 0.00131 0.00000 0.02276 0.02277 -3.00089 D2 0.19882 -0.00126 0.00000 -0.01588 -0.01590 0.18293 D3 -0.48134 0.00105 0.00000 0.01348 0.01350 -0.46783 D4 2.74115 -0.00153 0.00000 -0.02515 -0.02517 2.71598 D5 2.96706 -0.00216 0.00000 0.00000 0.00001 2.96706 D6 -0.23285 -0.00142 0.00000 0.02357 0.02358 -0.20926 D7 -0.25557 0.00047 0.00000 0.03882 0.03881 -0.21676 D8 2.82771 0.00120 0.00000 0.06239 0.06238 2.89009 D9 3.12461 0.00024 0.00000 0.00986 0.00981 3.13442 D10 -0.02065 0.00036 0.00000 0.01126 0.01123 -0.00942 D11 0.03730 -0.00046 0.00000 -0.01223 -0.01223 0.02507 D12 -3.10795 -0.00035 0.00000 -0.01083 -0.01081 -3.11876 D13 -3.11400 -0.00031 0.00000 -0.01390 -0.01394 -3.12794 D14 -0.00454 -0.00037 0.00000 -0.01437 -0.01440 -0.01895 D15 -0.03059 0.00041 0.00000 0.00954 0.00954 -0.02105 D16 3.07887 0.00035 0.00000 0.00906 0.00907 3.08794 D17 -0.01805 0.00022 0.00000 0.00679 0.00678 -0.01127 D18 3.12715 0.00011 0.00000 0.00541 0.00539 3.13254 D19 0.01237 -0.00010 0.00000 -0.00323 -0.00323 0.00915 D20 -3.14101 0.00006 0.00000 0.00029 0.00030 -3.14071 D21 -3.11731 -0.00015 0.00000 -0.00447 -0.00447 -3.12178 D22 0.01249 0.00002 0.00000 -0.00094 -0.00094 0.01155 D23 0.00785 -0.00015 0.00000 -0.00246 -0.00247 0.00539 D24 -3.10190 -0.00010 0.00000 -0.00211 -0.00213 -3.10403 D25 3.13746 -0.00010 0.00000 -0.00122 -0.00121 3.13624 D26 0.02770 -0.00006 0.00000 -0.00087 -0.00088 0.02683 D27 -0.00760 0.00007 0.00000 0.00120 0.00120 -0.00640 D28 -3.13787 -0.00009 0.00000 -0.00219 -0.00219 -3.14006 Item Value Threshold Converged? Maximum Force 0.001443 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.052903 0.001800 NO RMS Displacement 0.016006 0.001200 NO Predicted change in Energy=-1.082167D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.639805 -0.490007 0.942669 2 6 0 0.412165 0.390855 0.823882 3 6 0 1.525899 0.240793 1.820119 4 6 0 2.702386 0.972830 1.598818 5 6 0 2.559806 -0.587437 3.827730 6 6 0 3.685754 0.167671 3.496520 7 7 0 3.766600 0.941368 2.405608 8 6 0 1.459604 -0.546620 2.974947 9 1 0 0.557913 -1.097781 3.228275 10 1 0 -1.310429 -0.450439 0.185611 11 1 0 -0.496239 -1.400808 1.355019 12 8 0 0.417311 1.277463 -0.019647 13 1 0 2.765990 1.607415 0.718997 14 1 0 4.563318 0.157671 4.141029 15 1 0 2.543904 -1.182975 4.735513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.377196 0.000000 3 C 2.448318 1.501802 0.000000 4 C 3.706840 2.486832 1.403201 0.000000 5 C 4.309360 3.820016 2.405293 2.724484 0.000000 6 C 5.066079 4.231925 2.735076 2.283980 1.395581 7 N 4.858542 3.749288 2.419575 1.335834 2.411644 8 C 2.922478 2.569644 1.399301 2.397284 1.392606 9 H 2.651020 2.831675 2.170641 3.397252 2.151134 10 H 1.012146 2.020519 3.345770 4.486149 5.316251 11 H 1.010051 2.077826 2.645792 3.990589 4.014385 12 O 2.273213 1.223782 2.385034 2.816700 4.782306 13 H 4.006076 2.651700 2.148941 1.086659 3.811051 14 H 6.141781 5.318826 3.823538 3.254287 2.160417 15 H 5.000187 4.724629 3.400438 3.809392 1.085813 6 7 8 9 10 6 C 0.000000 7 N 1.339862 0.000000 8 C 2.395411 2.803657 0.000000 9 H 3.384777 3.889805 1.086738 0.000000 10 H 6.025448 5.713295 3.932268 3.628712 0.000000 11 H 4.953303 4.976076 2.679389 2.170748 1.712782 12 O 4.927249 4.148802 3.658039 4.026232 2.452114 13 H 3.260899 2.071110 3.381690 4.300019 4.597440 14 H 1.088857 2.064128 3.389515 4.295643 7.107463 15 H 2.159438 3.381757 2.163388 2.494632 6.007837 11 12 13 14 15 11 H 0.000000 12 O 3.146017 0.000000 13 H 4.482864 2.484100 0.000000 14 H 5.982460 5.979509 4.128250 0.000000 15 H 4.551666 5.760877 4.895713 2.495752 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8861170 1.2299727 0.9401441 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0966291677 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.46D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.007136 -0.010553 -0.005951 Rot= 0.999997 0.001957 0.000914 0.000679 Ang= 0.26 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.985249947 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000468822 -0.000661103 -0.000610341 2 6 -0.000501945 0.000583564 0.000582909 3 6 -0.000335508 0.000832341 0.000457514 4 6 0.000410477 -0.000752667 -0.000469134 5 6 0.000025685 0.000030901 -0.000008520 6 6 0.000002808 -0.000011606 0.000030657 7 7 -0.000026206 0.000025270 -0.000054939 8 6 -0.000042677 -0.000002550 -0.000012609 9 1 0.000006577 -0.000018788 0.000002944 10 1 -0.000004401 -0.000019782 0.000014660 11 1 -0.000011230 0.000005961 0.000050732 12 8 0.000014031 -0.000030513 0.000041347 13 1 -0.000005683 0.000000404 -0.000019506 14 1 -0.000003998 0.000015906 -0.000006415 15 1 0.000003246 0.000002662 0.000000702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832341 RMS 0.000296193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001019627 RMS 0.000188297 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 35 out of 73 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= -1.08D-04 DEPred=-1.08D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 9.40D-02 DXNew= 8.8882D-01 2.8192D-01 Trust test= 9.94D-01 RLast= 9.40D-02 DXMaxT set to 5.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00729 0.01271 0.01694 0.01798 0.02164 Eigenvalues --- 0.02424 0.02657 0.02817 0.03525 0.03776 Eigenvalues --- 0.04224 0.10952 0.12000 0.13325 0.13613 Eigenvalues --- 0.15910 0.15963 0.19084 0.21532 0.21947 Eigenvalues --- 0.23071 0.24168 0.25383 0.31301 0.33812 Eigenvalues --- 0.34977 0.35271 0.35355 0.35506 0.41636 Eigenvalues --- 0.44518 0.45516 0.46329 0.47160 0.49962 Eigenvalues --- 0.50830 0.57794 0.900311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.53783756D-07 EMin= 7.28571798D-03 Quartic linear search produced a step of 0.00347. Iteration 1 RMS(Cart)= 0.00106812 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60252 0.00002 0.00000 -0.00029 -0.00029 2.60223 R2 1.91268 0.00000 0.00000 -0.00007 -0.00007 1.91261 R3 1.90872 0.00000 0.00000 -0.00009 -0.00010 1.90862 R4 2.83800 -0.00003 0.00000 0.00003 0.00003 2.83803 R5 2.31261 -0.00004 0.00000 -0.00003 -0.00003 2.31258 R6 2.65167 0.00001 0.00000 0.00003 0.00003 2.65170 R7 2.64430 -0.00001 0.00000 -0.00003 -0.00003 2.64426 R8 2.52436 -0.00003 0.00000 -0.00011 -0.00011 2.52425 R9 2.05349 0.00001 0.00000 0.00004 0.00003 2.05352 R10 2.63727 -0.00001 0.00000 -0.00004 -0.00004 2.63722 R11 2.63164 0.00001 0.00000 0.00005 0.00005 2.63169 R12 2.05189 0.00000 0.00000 0.00000 0.00000 2.05189 R13 2.53197 0.00003 0.00000 0.00005 0.00005 2.53202 R14 2.05764 -0.00001 0.00000 -0.00002 -0.00002 2.05762 R15 2.05364 0.00001 0.00000 0.00003 0.00003 2.05366 A1 2.00049 0.00002 -0.00001 0.00101 0.00099 2.00148 A2 2.09832 0.00001 0.00000 0.00096 0.00096 2.09929 A3 2.02060 0.00000 -0.00001 0.00089 0.00087 2.02147 A4 2.03235 -0.00006 0.00002 -0.00011 -0.00010 2.03226 A5 2.12474 0.00008 0.00000 0.00018 0.00017 2.12492 A6 2.12529 -0.00001 -0.00001 -0.00005 -0.00006 2.12524 A7 2.05447 0.00006 -0.00001 0.00013 0.00012 2.05458 A8 2.17555 -0.00007 0.00001 -0.00004 -0.00003 2.17552 A9 2.05268 0.00002 0.00000 -0.00007 -0.00007 2.05260 A10 2.16568 0.00000 0.00000 0.00008 0.00008 2.16576 A11 2.07307 0.00000 0.00000 -0.00010 -0.00010 2.07297 A12 2.04443 0.00000 0.00000 0.00002 0.00002 2.04445 A13 2.06713 0.00001 0.00000 0.00005 0.00005 2.06717 A14 2.10249 0.00000 0.00000 0.00004 0.00004 2.10253 A15 2.11352 -0.00001 0.00000 -0.00008 -0.00008 2.11343 A16 2.15838 0.00000 0.00000 -0.00007 -0.00007 2.15831 A17 2.09993 0.00000 0.00000 0.00005 0.00005 2.09998 A18 2.02484 0.00000 0.00000 0.00002 0.00002 2.02486 A19 2.04572 -0.00001 0.00000 0.00001 0.00001 2.04573 A20 2.07652 -0.00002 0.00000 0.00001 0.00001 2.07653 A21 2.11424 0.00001 0.00001 0.00021 0.00022 2.11446 A22 2.09197 0.00000 -0.00001 -0.00021 -0.00022 2.09174 D1 -3.00089 0.00028 0.00008 -0.00036 -0.00028 -3.00117 D2 0.18293 -0.00028 -0.00006 -0.00081 -0.00086 0.18206 D3 -0.46783 0.00032 0.00005 0.00468 0.00473 -0.46311 D4 2.71598 -0.00024 -0.00009 0.00423 0.00415 2.72012 D5 2.96706 -0.00102 0.00000 0.00000 0.00000 2.96706 D6 -0.20926 -0.00064 0.00008 0.00054 0.00062 -0.20865 D7 -0.21676 -0.00046 0.00013 0.00045 0.00059 -0.21618 D8 2.89009 -0.00008 0.00022 0.00099 0.00121 2.89130 D9 3.13442 0.00017 0.00003 0.00008 0.00012 3.13454 D10 -0.00942 0.00019 0.00004 0.00013 0.00017 -0.00925 D11 0.02507 -0.00018 -0.00004 -0.00041 -0.00046 0.02461 D12 -3.11876 -0.00015 -0.00004 -0.00037 -0.00041 -3.11917 D13 -3.12794 -0.00021 -0.00005 -0.00024 -0.00029 -3.12823 D14 -0.01895 -0.00022 -0.00005 0.00010 0.00005 -0.01889 D15 -0.02105 0.00017 0.00003 0.00030 0.00033 -0.02071 D16 3.08794 0.00016 0.00003 0.00064 0.00067 3.08862 D17 -0.01127 0.00007 0.00002 0.00019 0.00021 -0.01105 D18 3.13254 0.00005 0.00002 0.00015 0.00017 3.13270 D19 0.00915 -0.00005 -0.00001 -0.00025 -0.00026 0.00889 D20 -3.14071 0.00001 0.00000 -0.00015 -0.00015 -3.14085 D21 -3.12178 -0.00007 -0.00002 -0.00038 -0.00039 -3.12217 D22 0.01155 -0.00002 0.00000 -0.00028 -0.00028 0.01127 D23 0.00539 -0.00007 -0.00001 0.00000 0.00000 0.00538 D24 -3.10403 -0.00006 -0.00001 -0.00034 -0.00035 -3.10438 D25 3.13624 -0.00004 0.00000 0.00014 0.00013 3.13637 D26 0.02683 -0.00003 0.00000 -0.00021 -0.00021 0.02661 D27 -0.00640 0.00004 0.00000 0.00015 0.00016 -0.00624 D28 -3.14006 -0.00001 -0.00001 0.00006 0.00005 -3.14001 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.006047 0.001800 NO RMS Displacement 0.001068 0.001200 YES Predicted change in Energy=-2.314011D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.639351 -0.490017 0.942170 2 6 0 0.412366 0.390914 0.823444 3 6 0 1.525917 0.241060 1.819944 4 6 0 2.702449 0.973157 1.598969 5 6 0 2.559793 -0.587694 3.827372 6 6 0 3.685599 0.167811 3.496682 7 7 0 3.766476 0.941753 2.405914 8 6 0 1.459682 -0.546825 2.974434 9 1 0 0.558311 -1.098674 3.227458 10 1 0 -1.310515 -0.451207 0.185602 11 1 0 -0.497519 -1.399350 1.358219 12 8 0 0.417947 1.277096 -0.020507 13 1 0 2.766125 1.607813 0.719181 14 1 0 4.563016 0.157891 4.141373 15 1 0 2.543881 -1.183727 4.734833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.377042 0.000000 3 C 2.448131 1.501820 0.000000 4 C 3.706736 2.486951 1.403219 0.000000 5 C 4.309113 3.820039 2.405307 2.724406 0.000000 6 C 5.065912 4.232025 2.735150 2.283962 1.395559 7 N 4.858377 3.749359 2.419594 1.335777 2.411605 8 C 2.922202 2.569627 1.399285 2.397232 1.392630 9 H 2.650924 2.831864 2.170771 3.397321 2.151029 10 H 1.012108 2.020973 3.345991 4.486681 5.316052 11 H 1.010000 2.078202 2.645454 3.990808 4.012812 12 O 2.273173 1.223766 2.385001 2.816742 4.782376 13 H 4.005980 2.651772 2.148908 1.086678 3.810994 14 H 6.141605 5.318914 3.823601 3.254257 2.160416 15 H 4.999849 4.724597 3.400419 3.809323 1.085815 6 7 8 9 10 6 C 0.000000 7 N 1.339889 0.000000 8 C 2.395445 2.803637 0.000000 9 H 3.384730 3.889807 1.086751 0.000000 10 H 6.025579 5.713665 3.932012 3.628307 0.000000 11 H 4.952524 4.975950 2.677608 2.167772 1.713176 12 O 4.927341 4.148810 3.658083 4.026570 2.452976 13 H 3.260913 2.071088 3.381630 4.300112 4.598180 14 H 1.088846 2.064154 3.389551 4.295563 7.107566 15 H 2.159443 3.381756 2.163363 2.494374 6.007367 11 12 13 14 15 11 H 0.000000 12 O 3.146797 0.000000 13 H 4.483611 2.484039 0.000000 14 H 5.981635 5.979588 4.128255 0.000000 15 H 4.549519 5.760947 4.895667 2.495805 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8860954 1.2300400 0.9401382 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1009625102 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.46D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.000799 -0.000142 -0.000865 Rot= 1.000000 -0.000006 0.000075 -0.000035 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.985250175 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000432524 -0.000619217 -0.000577821 2 6 -0.000471702 0.000525234 0.000596039 3 6 -0.000329104 0.000793740 0.000479528 4 6 0.000350694 -0.000718110 -0.000514017 5 6 0.000009362 0.000019715 -0.000001748 6 6 -0.000004459 -0.000000197 0.000005071 7 7 0.000007036 0.000010813 -0.000014224 8 6 -0.000004368 -0.000009355 0.000008132 9 1 0.000007736 0.000002291 0.000008865 10 1 0.000008144 -0.000016785 0.000013739 11 1 -0.000004066 0.000000782 0.000002513 12 8 -0.000004102 -0.000008665 0.000002653 13 1 -0.000005461 -0.000002616 -0.000008789 14 1 0.000001135 0.000013908 -0.000003753 15 1 0.000006631 0.000008462 0.000003813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793740 RMS 0.000284078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001011059 RMS 0.000185654 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 35 out of 73 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= -2.28D-07 DEPred=-2.31D-07 R= 9.85D-01 Trust test= 9.85D-01 RLast= 6.87D-03 DXMaxT set to 5.28D-01 ITU= 0 1 0 Eigenvalues --- 0.00748 0.01265 0.01677 0.01778 0.02153 Eigenvalues --- 0.02423 0.02665 0.02817 0.03524 0.03771 Eigenvalues --- 0.04236 0.10946 0.12029 0.13295 0.13617 Eigenvalues --- 0.15909 0.15963 0.19114 0.21461 0.21898 Eigenvalues --- 0.23265 0.24226 0.25453 0.31207 0.33822 Eigenvalues --- 0.34974 0.35274 0.35360 0.35536 0.41789 Eigenvalues --- 0.44525 0.45575 0.46320 0.47207 0.50029 Eigenvalues --- 0.50808 0.57823 0.899671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.29625719D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98801 0.01199 Iteration 1 RMS(Cart)= 0.00005980 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60223 0.00000 0.00000 0.00000 0.00001 2.60224 R2 1.91261 -0.00001 0.00000 -0.00002 -0.00002 1.91259 R3 1.90862 -0.00001 0.00000 -0.00002 -0.00002 1.90861 R4 2.83803 0.00000 0.00000 0.00000 0.00000 2.83803 R5 2.31258 0.00000 0.00000 0.00000 0.00000 2.31258 R6 2.65170 0.00000 0.00000 0.00002 0.00002 2.65172 R7 2.64426 0.00001 0.00000 0.00002 0.00002 2.64429 R8 2.52425 0.00001 0.00000 0.00000 0.00001 2.52426 R9 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 R10 2.63722 0.00000 0.00000 -0.00002 -0.00002 2.63721 R11 2.63169 0.00000 0.00000 0.00000 0.00000 2.63169 R12 2.05189 0.00000 0.00000 0.00001 0.00001 2.05190 R13 2.53202 0.00001 0.00000 0.00002 0.00002 2.53204 R14 2.05762 0.00000 0.00000 0.00000 0.00000 2.05762 R15 2.05366 0.00000 0.00000 -0.00001 -0.00001 2.05366 A1 2.00148 0.00000 -0.00001 -0.00004 -0.00005 2.00142 A2 2.09929 0.00001 -0.00001 0.00002 0.00001 2.09929 A3 2.02147 0.00000 -0.00001 -0.00006 -0.00007 2.02140 A4 2.03226 0.00002 0.00000 0.00004 0.00004 2.03230 A5 2.12492 0.00002 0.00000 0.00000 0.00000 2.12492 A6 2.12524 -0.00002 0.00000 -0.00005 -0.00005 2.12519 A7 2.05458 0.00000 0.00000 -0.00001 -0.00002 2.05457 A8 2.17552 0.00000 0.00000 0.00001 0.00001 2.17553 A9 2.05260 0.00001 0.00000 0.00001 0.00001 2.05261 A10 2.16576 0.00000 0.00000 0.00000 0.00000 2.16576 A11 2.07297 0.00000 0.00000 0.00000 0.00000 2.07297 A12 2.04445 0.00000 0.00000 0.00000 0.00000 2.04445 A13 2.06717 0.00000 0.00000 0.00002 0.00002 2.06719 A14 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A15 2.11343 0.00000 0.00000 -0.00002 -0.00002 2.11342 A16 2.15831 0.00000 0.00000 0.00001 0.00001 2.15832 A17 2.09998 0.00000 0.00000 -0.00001 -0.00001 2.09997 A18 2.02486 0.00000 0.00000 0.00001 0.00001 2.02487 A19 2.04573 0.00000 0.00000 -0.00001 -0.00001 2.04572 A20 2.07653 -0.00001 0.00000 -0.00002 -0.00002 2.07651 A21 2.11446 0.00001 0.00000 0.00004 0.00004 2.11450 A22 2.09174 0.00000 0.00000 -0.00002 -0.00002 2.09172 D1 -3.00117 0.00028 0.00000 0.00013 0.00013 -3.00104 D2 0.18206 -0.00027 0.00001 0.00019 0.00020 0.18226 D3 -0.46311 0.00027 -0.00006 -0.00003 -0.00008 -0.46319 D4 2.72012 -0.00028 -0.00005 0.00003 -0.00002 2.72011 D5 2.96706 -0.00101 0.00000 0.00000 0.00000 2.96706 D6 -0.20865 -0.00065 -0.00001 0.00012 0.00011 -0.20853 D7 -0.21618 -0.00046 -0.00001 -0.00006 -0.00007 -0.21624 D8 2.89130 -0.00010 -0.00001 0.00006 0.00005 2.89135 D9 3.13454 0.00017 0.00000 0.00002 0.00002 3.13456 D10 -0.00925 0.00019 0.00000 0.00005 0.00005 -0.00920 D11 0.02461 -0.00017 0.00001 -0.00009 -0.00009 0.02453 D12 -3.11917 -0.00015 0.00000 -0.00006 -0.00006 -3.11923 D13 -3.12823 -0.00020 0.00000 -0.00001 0.00000 -3.12823 D14 -0.01889 -0.00022 0.00000 -0.00003 -0.00003 -0.01892 D15 -0.02071 0.00016 0.00000 0.00011 0.00011 -0.02060 D16 3.08862 0.00014 -0.00001 0.00009 0.00009 3.08871 D17 -0.01105 0.00007 0.00000 0.00001 0.00000 -0.01105 D18 3.13270 0.00004 0.00000 -0.00002 -0.00002 3.13268 D19 0.00889 -0.00004 0.00000 -0.00003 -0.00003 0.00886 D20 -3.14085 0.00001 0.00000 -0.00002 -0.00001 -3.14086 D21 -3.12217 -0.00006 0.00000 -0.00011 -0.00010 -3.12228 D22 0.01127 -0.00001 0.00000 -0.00009 -0.00009 0.01118 D23 0.00538 -0.00007 0.00000 -0.00006 -0.00006 0.00532 D24 -3.10438 -0.00005 0.00000 -0.00004 -0.00004 -3.10442 D25 3.13637 -0.00004 0.00000 0.00002 0.00002 3.13639 D26 0.02661 -0.00003 0.00000 0.00004 0.00004 0.02665 D27 -0.00624 0.00004 0.00000 0.00006 0.00005 -0.00619 D28 -3.14001 0.00000 0.00000 0.00004 0.00004 -3.13997 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000221 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-5.255688D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.377 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0121 -DE/DX = 0.0 ! ! R3 R(1,11) 1.01 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5018 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2238 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4032 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3993 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3358 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0867 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3956 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3926 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0858 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3399 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,10) 114.6762 -DE/DX = 0.0 ! ! A2 A(2,1,11) 120.2802 -DE/DX = 0.0 ! ! A3 A(10,1,11) 115.8216 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.4397 -DE/DX = 0.0 ! ! A5 A(1,2,12) 121.7488 -DE/DX = 0.0 ! ! A6 A(3,2,12) 121.767 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.719 -DE/DX = 0.0 ! ! A8 A(2,3,8) 124.6481 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.6055 -DE/DX = 0.0 ! ! A10 A(3,4,7) 124.089 -DE/DX = 0.0 ! ! A11 A(3,4,13) 118.7724 -DE/DX = 0.0 ! ! A12 A(7,4,13) 117.1385 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.4403 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.466 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.0908 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.6623 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.3201 -DE/DX = 0.0 ! ! A18 A(7,6,14) 116.0161 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.2119 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.9765 -DE/DX = 0.0 ! ! A21 A(3,8,9) 121.1498 -DE/DX = 0.0 ! ! A22 A(5,8,9) 119.8479 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -171.9543 -DE/DX = 0.0003 ! ! D2 D(10,1,2,12) 10.4313 -DE/DX = -0.0003 ! ! D3 D(11,1,2,3) -26.534 -DE/DX = 0.0003 ! ! D4 D(11,1,2,12) 155.8516 -DE/DX = -0.0003 ! ! D5 D(1,2,3,4) 170.0001 -DE/DX = -0.001 ! ! D6 D(1,2,3,8) -11.9546 -DE/DX = -0.0006 ! ! D7 D(12,2,3,4) -12.386 -DE/DX = -0.0005 ! ! D8 D(12,2,3,8) 165.6593 -DE/DX = -0.0001 ! ! D9 D(2,3,4,7) 179.5958 -DE/DX = 0.0002 ! ! D10 D(2,3,4,13) -0.5301 -DE/DX = 0.0002 ! ! D11 D(8,3,4,7) 1.4103 -DE/DX = -0.0002 ! ! D12 D(8,3,4,13) -178.7155 -DE/DX = -0.0001 ! ! D13 D(2,3,8,5) -179.2341 -DE/DX = -0.0002 ! ! D14 D(2,3,8,9) -1.0825 -DE/DX = -0.0002 ! ! D15 D(4,3,8,5) -1.1868 -DE/DX = 0.0002 ! ! D16 D(4,3,8,9) 176.9648 -DE/DX = 0.0001 ! ! D17 D(3,4,7,6) -0.6333 -DE/DX = 0.0001 ! ! D18 D(13,4,7,6) 179.4906 -DE/DX = 0.0 ! ! D19 D(8,5,6,7) 0.5092 -DE/DX = 0.0 ! ! D20 D(8,5,6,14) -179.9575 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) -178.8872 -DE/DX = -0.0001 ! ! D22 D(15,5,6,14) 0.646 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) 0.3084 -DE/DX = -0.0001 ! ! D24 D(6,5,8,9) -177.8678 -DE/DX = 0.0 ! ! D25 D(15,5,8,3) 179.7009 -DE/DX = 0.0 ! ! D26 D(15,5,8,9) 1.5247 -DE/DX = 0.0 ! ! D27 D(5,6,7,4) -0.3578 -DE/DX = 0.0 ! ! D28 D(14,6,7,4) -179.9095 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01467484 RMS(Int)= 0.00797966 Iteration 2 RMS(Cart)= 0.00019018 RMS(Int)= 0.00797883 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00797883 Iteration 1 RMS(Cart)= 0.00797136 RMS(Int)= 0.00433447 Iteration 2 RMS(Cart)= 0.00433119 RMS(Int)= 0.00484194 Iteration 3 RMS(Cart)= 0.00235257 RMS(Int)= 0.00546650 Iteration 4 RMS(Cart)= 0.00127758 RMS(Int)= 0.00587640 Iteration 5 RMS(Cart)= 0.00069371 RMS(Int)= 0.00611529 Iteration 6 RMS(Cart)= 0.00037665 RMS(Int)= 0.00624919 Iteration 7 RMS(Cart)= 0.00020449 RMS(Int)= 0.00632303 Iteration 8 RMS(Cart)= 0.00011102 RMS(Int)= 0.00636345 Iteration 9 RMS(Cart)= 0.00006027 RMS(Int)= 0.00638549 Iteration 10 RMS(Cart)= 0.00003272 RMS(Int)= 0.00639748 Iteration 11 RMS(Cart)= 0.00001777 RMS(Int)= 0.00640400 Iteration 12 RMS(Cart)= 0.00000964 RMS(Int)= 0.00640754 Iteration 13 RMS(Cart)= 0.00000524 RMS(Int)= 0.00640946 Iteration 14 RMS(Cart)= 0.00000284 RMS(Int)= 0.00641051 Iteration 15 RMS(Cart)= 0.00000154 RMS(Int)= 0.00641107 Iteration 16 RMS(Cart)= 0.00000084 RMS(Int)= 0.00641138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.651534 -0.469037 0.959540 2 6 0 0.431632 0.366379 0.799855 3 6 0 1.542768 0.217014 1.799122 4 6 0 2.705413 0.977617 1.600973 5 6 0 2.563455 -0.594637 3.820853 6 6 0 3.680148 0.180914 3.506604 7 7 0 3.759696 0.962188 2.421115 8 6 0 1.473581 -0.569957 2.954241 9 1 0 0.577425 -1.134961 3.196569 10 1 0 -1.334961 -0.421880 0.214505 11 1 0 -0.537613 -1.373107 1.395277 12 8 0 0.442523 1.246164 -0.050717 13 1 0 2.766636 1.621120 0.727452 14 1 0 4.549250 0.184578 4.162549 15 1 0 2.545758 -1.192394 4.727151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.377196 0.000000 3 C 2.447555 1.501821 0.000000 4 C 3.711245 2.487062 1.403396 0.000000 5 C 4.305699 3.820294 2.405821 2.723968 0.000000 6 C 5.066896 4.232463 2.735907 2.283916 1.395434 7 N 4.862464 3.749598 2.420109 1.335809 2.411216 8 C 2.916356 2.569779 1.399433 2.396608 1.392641 9 H 2.637820 2.831875 2.170849 3.396652 2.150813 10 H 1.012113 2.021098 3.346718 4.495053 5.313495 11 H 1.010043 2.078407 2.649446 4.010665 4.013235 12 O 2.271453 1.223770 2.385706 2.814403 4.782881 13 H 4.013292 2.651765 2.148916 1.086685 3.810511 14 H 6.142852 5.319355 3.824366 3.254277 2.160397 15 H 4.994078 4.724718 3.400850 3.808862 1.085819 6 7 8 9 10 6 C 0.000000 7 N 1.339777 0.000000 8 C 2.395380 2.803215 0.000000 9 H 3.384455 3.889243 1.086760 0.000000 10 H 6.029311 5.721914 3.926320 3.613642 0.000000 11 H 4.966104 4.997281 2.668393 2.131825 1.713131 12 O 4.926612 4.146593 3.659392 4.028998 2.451971 13 H 3.260734 2.070956 3.381036 4.299438 4.610863 14 H 1.088860 2.064137 3.389553 4.295311 7.111876 15 H 2.159294 3.381371 2.163377 2.494056 6.001470 11 12 13 14 15 11 H 0.000000 12 O 3.148357 0.000000 13 H 4.508819 2.479443 0.000000 14 H 5.996695 5.978610 4.128106 0.000000 15 H 4.543261 5.761787 4.895125 2.495758 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8881284 1.2314305 0.9390283 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1261182219 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.48D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.022907 -0.024898 -0.018917 Rot= 0.999997 0.001865 0.001788 -0.000479 Ang= 0.30 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.984901565 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001193462 -0.001898856 -0.001613536 2 6 -0.003457947 0.003689221 0.003883736 3 6 -0.000059644 0.001687823 0.000873945 4 6 0.000807466 -0.001589573 -0.001221309 5 6 -0.000157420 -0.000025436 0.000057898 6 6 -0.000013705 0.000073935 0.000035911 7 7 -0.000075326 0.000225517 0.000027926 8 6 0.000211596 -0.000448849 -0.000445001 9 1 0.000318007 -0.000165941 0.000169331 10 1 0.000026176 -0.000085243 -0.000030043 11 1 -0.000151812 -0.000106710 -0.000298370 12 8 0.001368142 -0.001251420 -0.001366842 13 1 -0.000012012 -0.000062869 -0.000024389 14 1 0.000026861 -0.000066096 -0.000054411 15 1 -0.000023844 0.000024498 0.000005155 ------------------------------------------------------------------- Cartesian Forces: Max 0.003883736 RMS 0.001180566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002636735 RMS 0.000615472 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 36 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00748 0.01266 0.01677 0.01778 0.02153 Eigenvalues --- 0.02423 0.02665 0.02817 0.03524 0.03771 Eigenvalues --- 0.04238 0.10945 0.12028 0.13295 0.13617 Eigenvalues --- 0.15908 0.15963 0.19100 0.21443 0.21893 Eigenvalues --- 0.23221 0.24221 0.25450 0.31207 0.33804 Eigenvalues --- 0.34973 0.35273 0.35358 0.35533 0.41784 Eigenvalues --- 0.44521 0.45571 0.46316 0.47207 0.50033 Eigenvalues --- 0.50808 0.57823 0.899691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.29010359D-04 EMin= 7.48297421D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01833991 RMS(Int)= 0.00034218 Iteration 2 RMS(Cart)= 0.00033848 RMS(Int)= 0.00005826 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005826 Iteration 1 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60252 0.00018 0.00000 -0.00094 -0.00094 2.60158 R2 1.91262 0.00000 0.00000 -0.00017 -0.00017 1.91244 R3 1.90870 -0.00006 0.00000 -0.00053 -0.00053 1.90817 R4 2.83803 0.00042 0.00000 0.00126 0.00126 2.83929 R5 2.31259 0.00007 0.00000 0.00040 0.00040 2.31299 R6 2.65203 -0.00004 0.00000 0.00012 0.00013 2.65217 R7 2.64454 0.00012 0.00000 -0.00003 -0.00002 2.64452 R8 2.52431 -0.00004 0.00000 0.00006 0.00005 2.52437 R9 2.05354 -0.00002 0.00000 -0.00027 -0.00027 2.05327 R10 2.63699 0.00004 0.00000 0.00005 0.00004 2.63703 R11 2.63171 -0.00011 0.00000 -0.00018 -0.00018 2.63153 R12 2.05190 0.00000 0.00000 -0.00001 -0.00001 2.05189 R13 2.53181 0.00004 0.00000 0.00003 0.00002 2.53183 R14 2.05765 -0.00001 0.00000 -0.00003 -0.00003 2.05762 R15 2.05368 -0.00013 0.00000 -0.00011 -0.00011 2.05357 A1 2.00145 -0.00013 0.00000 -0.00148 -0.00148 1.99997 A2 2.09934 0.00023 0.00000 0.00374 0.00374 2.10308 A3 2.02131 -0.00019 0.00000 -0.00095 -0.00095 2.02036 A4 2.03132 0.00106 0.00000 0.00548 0.00524 2.03656 A5 2.12197 0.00012 0.00000 0.00047 0.00023 2.12220 A6 2.12631 -0.00095 0.00000 -0.00275 -0.00299 2.12332 A7 2.05453 -0.00049 0.00000 -0.00312 -0.00324 2.05129 A8 2.17555 0.00054 0.00000 0.00471 0.00460 2.18015 A9 2.05136 0.00000 0.00000 -0.00013 -0.00021 2.05115 A10 2.16627 0.00005 0.00000 0.00036 0.00038 2.16665 A11 2.07272 -0.00005 0.00000 -0.00092 -0.00093 2.07179 A12 2.04419 0.00000 0.00000 0.00057 0.00056 2.04474 A13 2.06722 0.00002 0.00000 0.00012 0.00012 2.06734 A14 2.10246 0.00002 0.00000 0.00031 0.00031 2.10278 A15 2.11344 -0.00003 0.00000 -0.00041 -0.00041 2.11303 A16 2.15804 0.00002 0.00000 -0.00005 -0.00006 2.15797 A17 2.10012 -0.00002 0.00000 -0.00009 -0.00009 2.10003 A18 2.02497 0.00000 0.00000 0.00018 0.00018 2.02516 A19 2.04577 -0.00005 0.00000 -0.00009 -0.00010 2.04567 A20 2.07706 -0.00002 0.00000 0.00023 0.00025 2.07731 A21 2.11436 0.00035 0.00000 0.00388 0.00387 2.11823 A22 2.09136 -0.00032 0.00000 -0.00408 -0.00409 2.08727 D1 -3.02485 0.00144 0.00000 0.02275 0.02277 -3.00208 D2 0.20609 -0.00139 0.00000 -0.01690 -0.01692 0.18917 D3 -0.48706 0.00123 0.00000 0.02450 0.02453 -0.46253 D4 2.74388 -0.00161 0.00000 -0.01514 -0.01516 2.72872 D5 3.05432 -0.00264 0.00000 0.00000 0.00001 3.05433 D6 -0.15240 -0.00169 0.00000 0.02717 0.02719 -0.12521 D7 -0.17686 0.00027 0.00000 0.03993 0.03990 -0.13696 D8 2.89961 0.00122 0.00000 0.06710 0.06709 2.96669 D9 3.12020 0.00033 0.00000 0.01119 0.01113 3.13133 D10 -0.02552 0.00047 0.00000 0.01301 0.01296 -0.01256 D11 0.03903 -0.00057 0.00000 -0.01421 -0.01420 0.02482 D12 -3.10670 -0.00043 0.00000 -0.01239 -0.01237 -3.11907 D13 -3.11104 -0.00042 0.00000 -0.01546 -0.01552 -3.12655 D14 -0.00017 -0.00045 0.00000 -0.01418 -0.01422 -0.01439 D15 -0.03446 0.00051 0.00000 0.01156 0.01156 -0.02290 D16 3.07640 0.00048 0.00000 0.01284 0.01286 3.08926 D17 -0.01683 0.00026 0.00000 0.00739 0.00738 -0.00945 D18 3.12884 0.00013 0.00000 0.00560 0.00558 3.13441 D19 0.01226 -0.00013 0.00000 -0.00384 -0.00383 0.00843 D20 -3.14155 0.00007 0.00000 0.00022 0.00023 -3.14132 D21 -3.11708 -0.00019 0.00000 -0.00615 -0.00615 -3.12323 D22 0.01229 0.00001 0.00000 -0.00208 -0.00209 0.01020 D23 0.01102 -0.00019 0.00000 -0.00330 -0.00331 0.00771 D24 -3.10025 -0.00017 0.00000 -0.00471 -0.00473 -3.10498 D25 3.14029 -0.00012 0.00000 -0.00098 -0.00098 3.13931 D26 0.02901 -0.00010 0.00000 -0.00239 -0.00239 0.02662 D27 -0.00968 0.00010 0.00000 0.00194 0.00194 -0.00774 D28 -3.13954 -0.00010 0.00000 -0.00196 -0.00196 -3.14150 Item Value Threshold Converged? Maximum Force 0.001463 0.000450 NO RMS Force 0.000384 0.000300 NO Maximum Displacement 0.055104 0.001800 NO RMS Displacement 0.018317 0.001200 NO Predicted change in Energy=-1.157266D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.659676 -0.458969 0.958278 2 6 0 0.428636 0.369749 0.803028 3 6 0 1.534544 0.227036 1.810039 4 6 0 2.697953 0.985509 1.607755 5 6 0 2.568459 -0.599600 3.819040 6 6 0 3.681069 0.182470 3.506366 7 7 0 3.754923 0.969276 2.424463 8 6 0 1.474961 -0.572188 2.957241 9 1 0 0.585544 -1.147297 3.200368 10 1 0 -1.324952 -0.427627 0.196300 11 1 0 -0.562082 -1.352110 1.419139 12 8 0 0.468740 1.217004 -0.079400 13 1 0 2.756029 1.629117 0.734271 14 1 0 4.552857 0.183915 4.158721 15 1 0 2.557170 -1.206286 4.719483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.376699 0.000000 3 C 2.451673 1.502488 0.000000 4 C 3.712413 2.485265 1.403467 0.000000 5 C 4.315622 3.822931 2.405908 2.723806 0.000000 6 C 5.074077 4.233370 2.736253 2.283881 1.395456 7 N 4.866032 3.748689 2.420438 1.335838 2.411206 8 C 2.926661 2.573455 1.399422 2.396506 1.392547 9 H 2.655435 2.841352 2.173110 3.398168 2.148180 10 H 1.012021 2.019653 3.348053 4.491428 5.320946 11 H 1.009761 2.079882 2.653741 4.015951 4.015729 12 O 2.271341 1.223982 2.384524 2.805258 4.786095 13 H 4.009654 2.647167 2.148286 1.086544 3.810271 14 H 6.150337 5.320189 3.824707 3.254328 2.160351 15 H 5.005322 4.727913 3.400741 3.808758 1.085814 6 7 8 9 10 6 C 0.000000 7 N 1.339789 0.000000 8 C 2.395403 2.803247 0.000000 9 H 3.382926 3.889328 1.086703 0.000000 10 H 6.032330 5.720243 3.934871 3.632127 0.000000 11 H 4.971496 5.003603 2.669003 2.128795 1.712301 12 O 4.924128 4.138804 3.665362 4.044804 2.449113 13 H 3.260828 2.071215 3.380603 4.301292 4.601523 14 H 1.088846 2.064253 3.389497 4.293034 7.115013 15 H 2.159501 3.381538 2.163043 2.489679 6.011354 11 12 13 14 15 11 H 0.000000 12 O 3.147787 0.000000 13 H 4.512938 2.462435 0.000000 14 H 6.002273 5.975697 4.128445 0.000000 15 H 4.543486 5.767422 4.894994 2.495973 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8894390 1.2310934 0.9377953 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0744036772 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.41D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.009041 -0.011789 -0.007605 Rot= 0.999997 0.002050 0.001105 0.000623 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.985017332 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000642637 -0.000933512 -0.000781371 2 6 -0.000677451 0.000901176 0.000798706 3 6 -0.000467193 0.001041967 0.000697864 4 6 0.000530986 -0.001000306 -0.000697665 5 6 0.000013151 -0.000003160 -0.000001640 6 6 0.000010177 0.000018303 -0.000013343 7 7 -0.000020190 0.000006564 -0.000000990 8 6 -0.000032155 0.000031603 -0.000013771 9 1 -0.000014541 -0.000024571 -0.000046817 10 1 -0.000029972 -0.000007767 -0.000020133 11 1 0.000010947 -0.000023503 0.000082572 12 8 0.000010208 -0.000037340 0.000010827 13 1 0.000004530 -0.000009295 -0.000006818 14 1 0.000009495 0.000013431 -0.000010974 15 1 0.000009372 0.000026410 0.000003555 ------------------------------------------------------------------- Cartesian Forces: Max 0.001041967 RMS 0.000405038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001410671 RMS 0.000260998 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 36 out of 73 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= -1.16D-04 DEPred=-1.16D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 8.8882D-01 3.0252D-01 Trust test= 1.00D+00 RLast= 1.01D-01 DXMaxT set to 5.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00741 0.01270 0.01676 0.01777 0.02147 Eigenvalues --- 0.02422 0.02661 0.02816 0.03524 0.03771 Eigenvalues --- 0.04217 0.10947 0.12030 0.13317 0.13620 Eigenvalues --- 0.15909 0.15964 0.19120 0.21456 0.21901 Eigenvalues --- 0.23358 0.24266 0.25481 0.31239 0.33845 Eigenvalues --- 0.34974 0.35274 0.35363 0.35549 0.41800 Eigenvalues --- 0.44523 0.45615 0.46320 0.47231 0.50027 Eigenvalues --- 0.50819 0.57823 0.899681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.25518859D-07 EMin= 7.40940568D-03 Quartic linear search produced a step of 0.01262. Iteration 1 RMS(Cart)= 0.00123127 RMS(Int)= 0.00000269 Iteration 2 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60158 -0.00002 -0.00001 -0.00031 -0.00032 2.60126 R2 1.91244 0.00004 0.00000 -0.00001 -0.00002 1.91243 R3 1.90817 0.00005 -0.00001 -0.00003 -0.00004 1.90813 R4 2.83929 -0.00003 0.00002 0.00004 0.00006 2.83935 R5 2.31299 -0.00003 0.00001 -0.00003 -0.00003 2.31296 R6 2.65217 -0.00001 0.00000 -0.00004 -0.00004 2.65213 R7 2.64452 -0.00007 0.00000 -0.00009 -0.00009 2.64444 R8 2.52437 -0.00002 0.00000 -0.00004 -0.00004 2.52433 R9 2.05327 0.00000 0.00000 -0.00001 -0.00001 2.05326 R10 2.63703 0.00001 0.00000 0.00001 0.00001 2.63704 R11 2.63153 0.00001 0.00000 0.00003 0.00003 2.63156 R12 2.05189 -0.00001 0.00000 -0.00001 -0.00001 2.05188 R13 2.53183 -0.00001 0.00000 -0.00002 -0.00002 2.53182 R14 2.05762 0.00000 0.00000 0.00000 0.00000 2.05762 R15 2.05357 0.00002 0.00000 0.00004 0.00004 2.05361 A1 1.99997 0.00001 -0.00002 0.00088 0.00086 2.00083 A2 2.10308 -0.00001 0.00005 0.00077 0.00081 2.10389 A3 2.02036 0.00002 -0.00001 0.00096 0.00094 2.02130 A4 2.03656 -0.00010 0.00007 -0.00023 -0.00016 2.03640 A5 2.12220 0.00010 0.00000 0.00017 0.00017 2.12238 A6 2.12332 0.00003 -0.00004 0.00007 0.00003 2.12335 A7 2.05129 0.00011 -0.00004 0.00031 0.00027 2.05156 A8 2.18015 -0.00013 0.00006 -0.00032 -0.00027 2.17989 A9 2.05115 0.00004 0.00000 0.00002 0.00002 2.05117 A10 2.16665 -0.00001 0.00000 -0.00001 0.00000 2.16665 A11 2.07179 0.00002 -0.00001 0.00004 0.00003 2.07182 A12 2.04474 0.00000 0.00001 -0.00003 -0.00003 2.04472 A13 2.06734 -0.00001 0.00000 -0.00003 -0.00002 2.06731 A14 2.10278 0.00000 0.00000 -0.00003 -0.00002 2.10275 A15 2.11303 0.00001 -0.00001 0.00005 0.00005 2.11307 A16 2.15797 0.00000 0.00000 -0.00002 -0.00002 2.15796 A17 2.10003 0.00000 0.00000 0.00004 0.00004 2.10007 A18 2.02516 0.00000 0.00000 -0.00003 -0.00002 2.02514 A19 2.04567 0.00000 0.00000 0.00002 0.00002 2.04569 A20 2.07731 -0.00001 0.00000 0.00001 0.00001 2.07733 A21 2.11823 -0.00004 0.00005 -0.00014 -0.00010 2.11814 A22 2.08727 0.00005 -0.00005 0.00015 0.00010 2.08737 D1 -3.00208 0.00040 0.00029 -0.00014 0.00015 -3.00193 D2 0.18917 -0.00039 -0.00021 -0.00067 -0.00089 0.18829 D3 -0.46253 0.00044 0.00031 0.00459 0.00490 -0.45763 D4 2.72872 -0.00035 -0.00019 0.00406 0.00386 2.73258 D5 3.05433 -0.00141 0.00000 0.00000 0.00000 3.05433 D6 -0.12521 -0.00090 0.00034 0.00043 0.00077 -0.12444 D7 -0.13696 -0.00062 0.00050 0.00054 0.00104 -0.13591 D8 2.96669 -0.00010 0.00085 0.00097 0.00181 2.96851 D9 3.13133 0.00023 0.00014 0.00011 0.00025 3.13158 D10 -0.01256 0.00026 0.00016 0.00004 0.00020 -0.01236 D11 0.02482 -0.00024 -0.00018 -0.00028 -0.00046 0.02436 D12 -3.11907 -0.00021 -0.00016 -0.00035 -0.00050 -3.11957 D13 -3.12655 -0.00029 -0.00020 -0.00025 -0.00044 -3.12700 D14 -0.01439 -0.00029 -0.00018 0.00041 0.00023 -0.01416 D15 -0.02290 0.00023 0.00015 0.00019 0.00033 -0.02257 D16 3.08926 0.00022 0.00016 0.00084 0.00101 3.09026 D17 -0.00945 0.00010 0.00009 0.00016 0.00026 -0.00919 D18 3.13441 0.00007 0.00007 0.00023 0.00030 3.13471 D19 0.00843 -0.00006 -0.00005 -0.00012 -0.00017 0.00826 D20 -3.14132 0.00001 0.00000 -0.00003 -0.00002 -3.14134 D21 -3.12323 -0.00009 -0.00008 -0.00008 -0.00015 -3.12339 D22 0.01020 -0.00002 -0.00003 0.00002 -0.00001 0.01019 D23 0.00771 -0.00009 -0.00004 -0.00001 -0.00005 0.00766 D24 -3.10498 -0.00009 -0.00006 -0.00064 -0.00070 -3.10569 D25 3.13931 -0.00006 -0.00001 -0.00005 -0.00006 3.13925 D26 0.02662 -0.00006 -0.00003 -0.00069 -0.00072 0.02590 D27 -0.00774 0.00006 0.00002 0.00004 0.00007 -0.00767 D28 -3.14150 -0.00001 -0.00002 -0.00005 -0.00007 -3.14157 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.006877 0.001800 NO RMS Displacement 0.001231 0.001200 NO Predicted change in Energy=-3.353611D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.659189 -0.459019 0.958077 2 6 0 0.428760 0.369863 0.802677 3 6 0 1.534576 0.227526 1.809889 4 6 0 2.698007 0.986021 1.607958 5 6 0 2.568332 -0.599917 3.818621 6 6 0 3.680855 0.182502 3.506490 7 7 0 3.754789 0.969678 2.424872 8 6 0 1.474968 -0.572272 2.956633 9 1 0 0.585788 -1.148142 3.198912 10 1 0 -1.324871 -0.428741 0.196422 11 1 0 -0.563028 -1.350301 1.422778 12 8 0 0.469299 1.216245 -0.080551 13 1 0 2.756308 1.629724 0.734566 14 1 0 4.552553 0.183840 4.158966 15 1 0 2.557030 -1.207007 4.718782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.376527 0.000000 3 C 2.451435 1.502519 0.000000 4 C 3.712310 2.485479 1.403446 0.000000 5 C 4.315027 3.822847 2.405893 2.723793 0.000000 6 C 5.073652 4.233418 2.736237 2.283869 1.395462 7 N 4.865785 3.748835 2.420400 1.335816 2.411191 8 C 2.926035 2.573265 1.399375 2.396460 1.392564 9 H 2.654469 2.840940 2.173027 3.398124 2.148271 10 H 1.012012 2.020034 3.348194 4.491941 5.320401 11 H 1.009741 2.080176 2.653175 4.015848 4.013547 12 O 2.271286 1.223968 2.384563 2.805567 4.786223 13 H 4.009791 2.647521 2.148279 1.086539 3.810253 14 H 6.149896 5.320239 3.824690 3.254301 2.160381 15 H 5.004643 4.727783 3.400729 3.808736 1.085806 6 7 8 9 10 6 C 0.000000 7 N 1.339779 0.000000 8 C 2.395405 2.803205 0.000000 9 H 3.382995 3.889327 1.086723 0.000000 10 H 6.032203 5.720535 3.934268 3.630855 0.000000 11 H 4.970099 5.003003 2.666734 2.124924 1.712784 12 O 4.924386 4.139129 3.665330 4.044598 2.449844 13 H 3.260797 2.071174 3.380561 4.301243 4.602488 14 H 1.088845 2.064231 3.389519 4.293146 7.114853 15 H 2.159484 3.381509 2.163080 2.489831 6.010540 11 12 13 14 15 11 H 0.000000 12 O 3.148468 0.000000 13 H 4.513554 2.462883 0.000000 14 H 6.000791 5.975979 4.128388 0.000000 15 H 4.540808 5.767527 4.894970 2.495990 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8894271 1.2311845 0.9378080 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0814649373 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.41D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.000734 -0.000317 -0.000839 Rot= 1.000000 0.000017 0.000074 -0.000033 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.985017687 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000583015 -0.000905991 -0.000753571 2 6 -0.000600819 0.000823314 0.000773510 3 6 -0.000494788 0.001018882 0.000692199 4 6 0.000501913 -0.000966281 -0.000712429 5 6 -0.000000369 0.000003107 0.000002320 6 6 0.000001948 0.000019652 -0.000009107 7 7 0.000000974 -0.000001621 -0.000000332 8 6 0.000007421 0.000006013 0.000007470 9 1 0.000007816 -0.000001360 0.000001581 10 1 -0.000007948 -0.000015046 0.000002673 11 1 -0.000004017 -0.000008265 0.000013995 12 8 -0.000005322 0.000000938 -0.000006503 13 1 -0.000004151 -0.000001569 -0.000009134 14 1 0.000005105 0.000011668 -0.000006348 15 1 0.000009222 0.000016559 0.000003676 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018882 RMS 0.000389388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001388944 RMS 0.000254954 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 36 out of 73 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= -3.55D-07 DEPred=-3.35D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 7.11D-03 DXMaxT set to 5.28D-01 ITU= 0 1 0 Eigenvalues --- 0.00658 0.01269 0.01676 0.01779 0.02105 Eigenvalues --- 0.02424 0.02672 0.02812 0.03524 0.03769 Eigenvalues --- 0.04299 0.10954 0.12055 0.13259 0.13644 Eigenvalues --- 0.15905 0.15969 0.19134 0.21484 0.21903 Eigenvalues --- 0.23564 0.24659 0.25570 0.31445 0.34019 Eigenvalues --- 0.34972 0.35273 0.35377 0.35642 0.41970 Eigenvalues --- 0.44527 0.45734 0.46336 0.47411 0.49932 Eigenvalues --- 0.50799 0.57818 0.900421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.36138420D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06806 -0.06806 Iteration 1 RMS(Cart)= 0.00018467 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60126 0.00000 -0.00002 -0.00005 -0.00007 2.60119 R2 1.91243 0.00001 0.00000 0.00000 0.00000 1.91243 R3 1.90813 0.00000 0.00000 -0.00001 -0.00001 1.90812 R4 2.83935 0.00001 0.00000 0.00003 0.00003 2.83938 R5 2.31296 0.00001 0.00000 0.00002 0.00002 2.31299 R6 2.65213 0.00000 0.00000 0.00000 0.00000 2.65213 R7 2.64444 0.00000 -0.00001 0.00000 0.00000 2.64443 R8 2.52433 0.00001 0.00000 0.00002 0.00002 2.52434 R9 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 R10 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R11 2.63156 0.00000 0.00000 -0.00001 -0.00001 2.63156 R12 2.05188 0.00000 0.00000 -0.00001 -0.00001 2.05187 R13 2.53182 0.00000 0.00000 -0.00002 -0.00002 2.53180 R14 2.05762 0.00000 0.00000 0.00000 0.00000 2.05762 R15 2.05361 0.00000 0.00000 -0.00001 0.00000 2.05361 A1 2.00083 0.00000 0.00006 0.00007 0.00013 2.00096 A2 2.10389 0.00001 0.00006 0.00016 0.00022 2.10411 A3 2.02130 0.00000 0.00006 0.00005 0.00012 2.02142 A4 2.03640 0.00002 -0.00001 0.00008 0.00007 2.03647 A5 2.12238 0.00003 0.00001 -0.00002 -0.00001 2.12237 A6 2.12335 -0.00002 0.00000 -0.00007 -0.00006 2.12329 A7 2.05156 0.00000 0.00002 -0.00007 -0.00005 2.05152 A8 2.17989 0.00001 -0.00002 0.00008 0.00006 2.17995 A9 2.05117 0.00001 0.00000 -0.00001 -0.00001 2.05116 A10 2.16665 -0.00001 0.00000 -0.00001 -0.00001 2.16664 A11 2.07182 0.00001 0.00000 0.00003 0.00003 2.07185 A12 2.04472 0.00000 0.00000 -0.00002 -0.00002 2.04470 A13 2.06731 0.00000 0.00000 -0.00001 -0.00001 2.06730 A14 2.10275 0.00000 0.00000 -0.00001 -0.00001 2.10274 A15 2.11307 0.00000 0.00000 0.00002 0.00002 2.11309 A16 2.15796 0.00000 0.00000 0.00000 0.00000 2.15795 A17 2.10007 0.00000 0.00000 -0.00001 -0.00001 2.10006 A18 2.02514 0.00000 0.00000 0.00001 0.00001 2.02515 A19 2.04569 0.00000 0.00000 0.00001 0.00001 2.04570 A20 2.07733 0.00000 0.00000 0.00002 0.00002 2.07735 A21 2.11814 0.00000 -0.00001 0.00001 0.00001 2.11814 A22 2.08737 0.00001 0.00001 -0.00003 -0.00002 2.08734 D1 -3.00193 0.00038 0.00001 -0.00012 -0.00011 -3.00204 D2 0.18829 -0.00038 -0.00006 -0.00005 -0.00011 0.18817 D3 -0.45763 0.00038 0.00033 0.00039 0.00072 -0.45690 D4 2.73258 -0.00037 0.00026 0.00046 0.00072 2.73331 D5 3.05433 -0.00139 0.00000 0.00000 0.00000 3.05433 D6 -0.12444 -0.00089 0.00005 0.00013 0.00018 -0.12426 D7 -0.13591 -0.00063 0.00007 -0.00007 0.00000 -0.13591 D8 2.96851 -0.00013 0.00012 0.00006 0.00018 2.96869 D9 3.13158 0.00023 0.00002 0.00007 0.00009 3.13167 D10 -0.01236 0.00026 0.00001 0.00008 0.00010 -0.01226 D11 0.02436 -0.00023 -0.00003 -0.00005 -0.00008 0.02428 D12 -3.11957 -0.00020 -0.00003 -0.00004 -0.00007 -3.11964 D13 -3.12700 -0.00028 -0.00003 -0.00002 -0.00005 -3.12705 D14 -0.01416 -0.00030 0.00002 0.00005 0.00006 -0.01410 D15 -0.02257 0.00022 0.00002 0.00011 0.00013 -0.02244 D16 3.09026 0.00020 0.00007 0.00017 0.00024 3.09050 D17 -0.00919 0.00009 0.00002 -0.00004 -0.00002 -0.00921 D18 3.13471 0.00006 0.00002 -0.00005 -0.00003 3.13468 D19 0.00826 -0.00005 -0.00001 0.00000 -0.00002 0.00825 D20 -3.14134 0.00001 0.00000 0.00008 0.00008 -3.14126 D21 -3.12339 -0.00008 -0.00001 -0.00004 -0.00005 -3.12344 D22 0.01019 -0.00002 0.00000 0.00005 0.00005 0.01024 D23 0.00766 -0.00009 0.00000 -0.00008 -0.00009 0.00758 D24 -3.10569 -0.00007 -0.00005 -0.00015 -0.00019 -3.10588 D25 3.13925 -0.00006 0.00000 -0.00005 -0.00005 3.13920 D26 0.02590 -0.00004 -0.00005 -0.00011 -0.00016 0.02574 D27 -0.00767 0.00006 0.00000 0.00007 0.00007 -0.00760 D28 -3.14157 -0.00001 0.00000 -0.00002 -0.00002 -3.14159 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000785 0.001800 YES RMS Displacement 0.000185 0.001200 YES Predicted change in Energy=-1.082453D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3765 -DE/DX = 0.0 ! ! R2 R(1,10) 1.012 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0097 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5025 -DE/DX = 0.0 ! ! R5 R(2,12) 1.224 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4034 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3994 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3358 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0865 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3955 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3926 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0858 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3398 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0867 -DE/DX = 0.0 ! ! A1 A(2,1,10) 114.6392 -DE/DX = 0.0 ! ! A2 A(2,1,11) 120.5439 -DE/DX = 0.0 ! ! A3 A(10,1,11) 115.8119 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.6771 -DE/DX = 0.0 ! ! A5 A(1,2,12) 121.6033 -DE/DX = 0.0 ! ! A6 A(3,2,12) 121.659 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.546 -DE/DX = 0.0 ! ! A8 A(2,3,8) 124.8984 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.5232 -DE/DX = 0.0 ! ! A10 A(3,4,7) 124.1399 -DE/DX = 0.0 ! ! A11 A(3,4,13) 118.7063 -DE/DX = 0.0 ! ! A12 A(7,4,13) 117.1537 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.4484 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.4789 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.0702 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.6418 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.325 -DE/DX = 0.0 ! ! A18 A(7,6,14) 116.0318 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.2091 -DE/DX = 0.0 ! ! A20 A(3,8,5) 119.0222 -DE/DX = 0.0 ! ! A21 A(3,8,9) 121.3602 -DE/DX = 0.0 ! ! A22 A(5,8,9) 119.5973 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -171.9977 -DE/DX = 0.0004 ! ! D2 D(10,1,2,12) 10.788 -DE/DX = -0.0004 ! ! D3 D(11,1,2,3) -26.2201 -DE/DX = 0.0004 ! ! D4 D(11,1,2,12) 156.5656 -DE/DX = -0.0004 ! ! D5 D(1,2,3,4) 175.0001 -DE/DX = -0.0014 ! ! D6 D(1,2,3,8) -7.1297 -DE/DX = -0.0009 ! ! D7 D(12,2,3,4) -7.7873 -DE/DX = -0.0006 ! ! D8 D(12,2,3,8) 170.0829 -DE/DX = -0.0001 ! ! D9 D(2,3,4,7) 179.4262 -DE/DX = 0.0002 ! ! D10 D(2,3,4,13) -0.708 -DE/DX = 0.0003 ! ! D11 D(8,3,4,7) 1.3959 -DE/DX = -0.0002 ! ! D12 D(8,3,4,13) -178.7383 -DE/DX = -0.0002 ! ! D13 D(2,3,8,5) -179.1637 -DE/DX = -0.0003 ! ! D14 D(2,3,8,9) -0.8115 -DE/DX = -0.0003 ! ! D15 D(4,3,8,5) -1.2931 -DE/DX = 0.0002 ! ! D16 D(4,3,8,9) 177.0591 -DE/DX = 0.0002 ! ! D17 D(3,4,7,6) -0.5264 -DE/DX = 0.0001 ! ! D18 D(13,4,7,6) 179.6059 -DE/DX = 0.0001 ! ! D19 D(8,5,6,7) 0.4734 -DE/DX = -0.0001 ! ! D20 D(8,5,6,14) -179.9857 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) -178.9568 -DE/DX = -0.0001 ! ! D22 D(15,5,6,14) 0.5841 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) 0.439 -DE/DX = -0.0001 ! ! D24 D(6,5,8,9) -177.9427 -DE/DX = -0.0001 ! ! D25 D(15,5,8,3) 179.8658 -DE/DX = -0.0001 ! ! D26 D(15,5,8,9) 1.484 -DE/DX = 0.0 ! ! D27 D(5,6,7,4) -0.4397 -DE/DX = 0.0001 ! ! D28 D(14,6,7,4) -179.9987 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01464171 RMS(Int)= 0.00797819 Iteration 2 RMS(Cart)= 0.00019050 RMS(Int)= 0.00797735 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00797735 Iteration 1 RMS(Cart)= 0.00795252 RMS(Int)= 0.00433196 Iteration 2 RMS(Cart)= 0.00431995 RMS(Int)= 0.00483913 Iteration 3 RMS(Cart)= 0.00234570 RMS(Int)= 0.00546308 Iteration 4 RMS(Cart)= 0.00127336 RMS(Int)= 0.00587239 Iteration 5 RMS(Cart)= 0.00069114 RMS(Int)= 0.00611082 Iteration 6 RMS(Cart)= 0.00037509 RMS(Int)= 0.00624440 Iteration 7 RMS(Cart)= 0.00020356 RMS(Int)= 0.00631804 Iteration 8 RMS(Cart)= 0.00011047 RMS(Int)= 0.00635832 Iteration 9 RMS(Cart)= 0.00005995 RMS(Int)= 0.00638028 Iteration 10 RMS(Cart)= 0.00003253 RMS(Int)= 0.00639222 Iteration 11 RMS(Cart)= 0.00001765 RMS(Int)= 0.00639871 Iteration 12 RMS(Cart)= 0.00000958 RMS(Int)= 0.00640223 Iteration 13 RMS(Cart)= 0.00000520 RMS(Int)= 0.00640414 Iteration 14 RMS(Cart)= 0.00000282 RMS(Int)= 0.00640518 Iteration 15 RMS(Cart)= 0.00000153 RMS(Int)= 0.00640575 Iteration 16 RMS(Cart)= 0.00000083 RMS(Int)= 0.00640605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.669773 -0.436653 0.974175 2 6 0 0.447467 0.343823 0.779820 3 6 0 1.551236 0.202711 1.789472 4 6 0 2.699585 0.989599 1.609882 5 6 0 2.572398 -0.606883 3.812535 6 6 0 3.674790 0.195576 3.516282 7 7 0 3.746435 0.989602 2.439705 8 6 0 1.489425 -0.595835 2.937149 9 1 0 0.606195 -1.184970 3.169128 10 1 0 -1.347730 -0.397479 0.223814 11 1 0 -0.601134 -1.319721 1.459092 12 8 0 0.492568 1.183054 -0.110007 13 1 0 2.754700 1.641752 0.742566 14 1 0 4.538062 0.210766 4.179723 15 1 0 2.559953 -1.215340 4.711753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.376641 0.000000 3 C 2.450791 1.502536 0.000000 4 C 3.713609 2.485571 1.403621 0.000000 5 C 4.312417 3.823157 2.406450 2.723346 0.000000 6 C 5.073190 4.233889 2.737043 2.283825 1.395340 7 N 4.866711 3.749059 2.420930 1.335853 2.410765 8 C 2.922455 2.573461 1.399521 2.395773 1.392571 9 H 2.646865 2.840985 2.173065 3.397393 2.148049 10 H 1.012028 2.020248 3.348957 4.497325 5.318851 11 H 1.009785 2.080469 2.656999 4.031183 4.014740 12 O 2.269348 1.223984 2.385345 2.804704 4.787056 13 H 4.012533 2.647514 2.148296 1.086544 3.809764 14 H 6.149491 5.320715 3.825506 3.254330 2.160373 15 H 5.000698 4.727968 3.401192 3.808262 1.085803 6 7 8 9 10 6 C 0.000000 7 N 1.339637 0.000000 8 C 2.395318 2.802705 0.000000 9 H 3.382706 3.888693 1.086734 0.000000 10 H 6.034714 5.725791 3.930773 3.621166 0.000000 11 H 4.981132 5.019555 2.660657 2.097623 1.712849 12 O 4.924593 4.138370 3.666514 4.046378 2.448718 13 H 3.260597 2.071019 3.379927 4.300539 4.610585 14 H 1.088863 2.064199 3.389511 4.292897 7.117705 15 H 2.159328 3.381081 2.163108 2.489535 6.006703 11 12 13 14 15 11 H 0.000000 12 O 3.149943 0.000000 13 H 4.532698 2.460594 0.000000 14 H 6.012949 5.976048 4.128214 0.000000 15 H 4.536867 5.768513 4.894420 2.495947 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8911517 1.2319465 0.9372125 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0997588164 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.43D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.022282 -0.026389 -0.018697 Rot= 0.999996 0.001909 0.001775 -0.000534 Ang= 0.30 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.984605693 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001277824 -0.002308859 -0.001629212 2 6 -0.003417932 0.004341182 0.003748591 3 6 -0.000333834 0.001777239 0.001194801 4 6 0.000976482 -0.001797846 -0.001453637 5 6 -0.000162722 -0.000026053 0.000060328 6 6 0.000001582 0.000082032 0.000031476 7 7 -0.000099793 0.000211241 0.000033190 8 6 0.000211156 -0.000417604 -0.000433550 9 1 0.000314412 -0.000243477 0.000097416 10 1 0.000021313 -0.000083422 -0.000037410 11 1 -0.000173621 -0.000103579 -0.000226454 12 8 0.001385508 -0.001340694 -0.001304126 13 1 -0.000009967 -0.000051212 -0.000030395 14 1 0.000030937 -0.000065061 -0.000058642 15 1 -0.000021345 0.000026112 0.000007624 ------------------------------------------------------------------- Cartesian Forces: Max 0.004341182 RMS 0.001259590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002926012 RMS 0.000656470 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 37 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00658 0.01271 0.01676 0.01778 0.02105 Eigenvalues --- 0.02423 0.02672 0.02812 0.03525 0.03769 Eigenvalues --- 0.04302 0.10954 0.12052 0.13259 0.13644 Eigenvalues --- 0.15905 0.15969 0.19118 0.21460 0.21898 Eigenvalues --- 0.23528 0.24650 0.25566 0.31444 0.34001 Eigenvalues --- 0.34971 0.35272 0.35374 0.35638 0.41962 Eigenvalues --- 0.44523 0.45731 0.46331 0.47411 0.49935 Eigenvalues --- 0.50800 0.57818 0.900441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.51967817D-04 EMin= 6.58340455D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02166101 RMS(Int)= 0.00046192 Iteration 2 RMS(Cart)= 0.00045458 RMS(Int)= 0.00006845 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00006845 Iteration 1 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60148 0.00021 0.00000 -0.00208 -0.00208 2.59939 R2 1.91246 0.00001 0.00000 -0.00026 -0.00026 1.91220 R3 1.90822 -0.00004 0.00000 -0.00081 -0.00081 1.90741 R4 2.83938 0.00035 0.00000 0.00157 0.00157 2.84095 R5 2.31299 0.00009 0.00000 0.00057 0.00057 2.31356 R6 2.65246 -0.00006 0.00000 0.00006 0.00007 2.65253 R7 2.64471 0.00009 0.00000 -0.00020 -0.00019 2.64453 R8 2.52440 -0.00005 0.00000 0.00014 0.00014 2.52453 R9 2.05327 -0.00001 0.00000 -0.00024 -0.00024 2.05303 R10 2.63681 0.00007 0.00000 0.00013 0.00011 2.63692 R11 2.63158 -0.00010 0.00000 -0.00017 -0.00017 2.63141 R12 2.05187 0.00000 0.00000 -0.00006 -0.00006 2.05181 R13 2.53155 0.00005 0.00000 -0.00015 -0.00016 2.53139 R14 2.05765 -0.00001 0.00000 0.00000 0.00000 2.05766 R15 2.05363 -0.00010 0.00000 0.00000 0.00000 2.05363 A1 2.00099 -0.00014 0.00000 0.00126 0.00120 2.00219 A2 2.10415 0.00026 0.00000 0.00740 0.00734 2.11150 A3 2.02133 -0.00018 0.00000 0.00176 0.00169 2.02302 A4 2.03540 0.00093 0.00000 0.00579 0.00553 2.04093 A5 2.11913 0.00028 0.00000 0.00096 0.00071 2.11984 A6 2.12450 -0.00095 0.00000 -0.00316 -0.00343 2.12107 A7 2.05147 -0.00050 0.00000 -0.00354 -0.00370 2.04777 A8 2.17997 0.00050 0.00000 0.00537 0.00522 2.18519 A9 2.04984 0.00006 0.00000 -0.00005 -0.00016 2.04968 A10 2.16718 0.00002 0.00000 0.00023 0.00025 2.16743 A11 2.07158 -0.00003 0.00000 -0.00062 -0.00063 2.07095 A12 2.04441 0.00002 0.00000 0.00040 0.00039 2.04480 A13 2.06733 0.00001 0.00000 0.00003 0.00002 2.06735 A14 2.10268 0.00002 0.00000 0.00022 0.00022 2.10290 A15 2.11311 -0.00003 0.00000 -0.00021 -0.00021 2.11290 A16 2.15766 0.00003 0.00000 -0.00007 -0.00009 2.15756 A17 2.10021 -0.00002 0.00000 -0.00012 -0.00012 2.10009 A18 2.02526 0.00000 0.00000 0.00025 0.00025 2.02552 A19 2.04575 -0.00004 0.00000 0.00005 0.00004 2.04580 A20 2.07793 -0.00005 0.00000 0.00036 0.00038 2.07830 A21 2.11796 0.00032 0.00000 0.00393 0.00392 2.12188 A22 2.08698 -0.00027 0.00000 -0.00419 -0.00420 2.08278 D1 -3.02582 0.00153 0.00000 0.02214 0.02216 -3.00367 D2 0.21199 -0.00147 0.00000 -0.01918 -0.01923 0.19275 D3 -0.48075 0.00136 0.00000 0.04040 0.04045 -0.44030 D4 2.75706 -0.00163 0.00000 -0.00092 -0.00094 2.75612 D5 3.14159 -0.00293 0.00000 0.00000 0.00000 -3.14159 D6 -0.06816 -0.00182 0.00000 0.03176 0.03178 -0.03638 D7 -0.09654 0.00015 0.00000 0.04171 0.04167 -0.05486 D8 2.97690 0.00125 0.00000 0.07347 0.07345 3.05035 D9 3.11738 0.00039 0.00000 0.01309 0.01301 3.13040 D10 -0.02853 0.00055 0.00000 0.01522 0.01516 -0.01337 D11 0.03877 -0.00065 0.00000 -0.01648 -0.01647 0.02230 D12 -3.10714 -0.00049 0.00000 -0.01436 -0.01433 -3.12147 D13 -3.10979 -0.00050 0.00000 -0.01746 -0.01753 -3.12732 D14 0.00469 -0.00050 0.00000 -0.01317 -0.01322 -0.00853 D15 -0.03629 0.00058 0.00000 0.01414 0.01415 -0.02214 D16 3.07819 0.00059 0.00000 0.01843 0.01846 3.09665 D17 -0.01498 0.00030 0.00000 0.00786 0.00784 -0.00714 D18 3.13087 0.00014 0.00000 0.00576 0.00573 3.13660 D19 0.01165 -0.00015 0.00000 -0.00446 -0.00444 0.00721 D20 3.14123 0.00008 0.00000 0.00086 0.00087 -3.14108 D21 -3.11823 -0.00023 0.00000 -0.00761 -0.00761 -3.12584 D22 0.01135 0.00000 0.00000 -0.00229 -0.00229 0.00906 D23 0.01328 -0.00022 0.00000 -0.00458 -0.00460 0.00868 D24 -3.10168 -0.00023 0.00000 -0.00892 -0.00894 -3.11062 D25 -3.14010 -0.00013 0.00000 -0.00141 -0.00141 -3.14150 D26 0.02813 -0.00015 0.00000 -0.00575 -0.00575 0.02237 D27 -0.01110 0.00012 0.00000 0.00298 0.00298 -0.00813 D28 -3.14116 -0.00010 0.00000 -0.00213 -0.00213 3.13990 Item Value Threshold Converged? Maximum Force 0.001527 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.064304 0.001800 NO RMS Displacement 0.021664 0.001200 NO Predicted change in Energy=-1.277054D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.677175 -0.425937 0.969895 2 6 0 0.445159 0.346836 0.782007 3 6 0 1.542208 0.213604 1.801245 4 6 0 2.691332 0.998460 1.617492 5 6 0 2.577995 -0.612340 3.810340 6 6 0 3.675420 0.197921 3.516611 7 7 0 3.740897 0.997677 2.443996 8 6 0 1.491557 -0.599015 2.939432 9 1 0 0.617417 -1.202320 3.169428 10 1 0 -1.337886 -0.405772 0.203752 11 1 0 -0.632308 -1.289206 1.491004 12 8 0 0.521583 1.149026 -0.139687 13 1 0 2.743414 1.650988 0.750433 14 1 0 4.541527 0.210872 4.176396 15 1 0 2.573038 -1.230795 4.702746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.375541 0.000000 3 C 2.454753 1.503367 0.000000 4 C 3.714179 2.483535 1.403657 0.000000 5 C 4.324234 3.826200 2.406554 2.723252 0.000000 6 C 5.081343 4.234953 2.737394 2.283844 1.395400 7 N 4.870217 3.748025 2.421185 1.335925 2.410683 8 C 2.934694 2.577608 1.399423 2.395603 1.392482 9 H 2.667711 2.851199 2.175317 3.398980 2.145393 10 H 1.011890 2.019912 3.351201 4.495011 5.327689 11 H 1.009357 2.083325 2.661429 4.036830 4.017898 12 O 2.269075 1.224284 2.384095 2.796098 4.788941 13 H 4.007768 2.642685 2.147830 1.086415 3.809599 14 H 6.158086 5.321710 3.825869 3.254460 2.160356 15 H 5.014564 4.731699 3.401119 3.808197 1.085772 6 7 8 9 10 6 C 0.000000 7 N 1.339552 0.000000 8 C 2.395309 2.802573 0.000000 9 H 3.381212 3.888749 1.086736 0.000000 10 H 6.039265 5.725592 3.940436 3.640458 0.000000 11 H 4.987099 5.026227 2.661786 2.094390 1.713276 12 O 4.921363 4.130656 3.671168 4.060573 2.448054 13 H 3.260642 2.071219 3.379553 4.302646 4.602839 14 H 1.088864 2.064287 3.389443 4.290657 7.122475 15 H 2.159489 3.381114 2.162874 2.485222 6.018051 11 12 13 14 15 11 H 0.000000 12 O 3.152078 0.000000 13 H 4.537475 2.445570 0.000000 14 H 6.019148 5.972325 4.128483 0.000000 15 H 4.537944 5.772450 4.894331 2.496077 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8928881 1.2311449 0.9361518 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0428887321 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.36D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.011658 -0.014047 -0.009785 Rot= 0.999997 0.002182 0.001368 0.000506 Ang= 0.30 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.984735096 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000605520 -0.001170742 -0.000822899 2 6 -0.000653970 0.001237862 0.000804326 3 6 -0.000583372 0.001119029 0.000732077 4 6 0.000689427 -0.001084730 -0.000731218 5 6 0.000055046 0.000057397 -0.000022901 6 6 0.000005060 -0.000050493 0.000028929 7 7 -0.000037502 0.000063050 -0.000074133 8 6 -0.000096196 -0.000036697 0.000001728 9 1 -0.000039279 -0.000027798 -0.000062742 10 1 0.000018921 -0.000008925 0.000017901 11 1 0.000032508 -0.000005856 0.000105696 12 8 0.000017679 -0.000104470 0.000038475 13 1 -0.000011445 -0.000018568 -0.000012503 14 1 -0.000002847 0.000030098 -0.000009032 15 1 0.000000448 0.000000844 0.000006297 ------------------------------------------------------------------- Cartesian Forces: Max 0.001237862 RMS 0.000457089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001570147 RMS 0.000295046 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 37 out of 73 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= -1.29D-04 DEPred=-1.28D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 8.8882D-01 3.4271D-01 Trust test= 1.01D+00 RLast= 1.14D-01 DXMaxT set to 5.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00647 0.01269 0.01674 0.01773 0.02102 Eigenvalues --- 0.02423 0.02667 0.02813 0.03525 0.03770 Eigenvalues --- 0.04233 0.10960 0.12058 0.13278 0.13657 Eigenvalues --- 0.15906 0.15970 0.19138 0.21469 0.21907 Eigenvalues --- 0.23652 0.24775 0.25660 0.31523 0.34083 Eigenvalues --- 0.34972 0.35273 0.35379 0.35690 0.41984 Eigenvalues --- 0.44525 0.45778 0.46337 0.47475 0.49933 Eigenvalues --- 0.50802 0.57818 0.900491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.49960984D-06 EMin= 6.46524074D-03 Quartic linear search produced a step of 0.03187. Iteration 1 RMS(Cart)= 0.00202864 RMS(Int)= 0.00000570 Iteration 2 RMS(Cart)= 0.00000472 RMS(Int)= 0.00000271 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000271 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59939 0.00001 -0.00007 -0.00019 -0.00025 2.59914 R2 1.91220 -0.00002 -0.00001 -0.00014 -0.00014 1.91205 R3 1.90741 0.00005 -0.00003 -0.00005 -0.00008 1.90733 R4 2.84095 -0.00011 0.00005 -0.00015 -0.00010 2.84085 R5 2.31356 -0.00009 0.00002 -0.00012 -0.00010 2.31346 R6 2.65253 0.00001 0.00000 0.00002 0.00002 2.65255 R7 2.64453 -0.00006 -0.00001 -0.00001 -0.00001 2.64451 R8 2.52453 -0.00006 0.00000 -0.00016 -0.00016 2.52437 R9 2.05303 -0.00001 -0.00001 0.00001 0.00000 2.05303 R10 2.63692 0.00001 0.00000 -0.00003 -0.00003 2.63690 R11 2.63141 0.00002 -0.00001 0.00007 0.00006 2.63147 R12 2.05181 0.00001 0.00000 0.00004 0.00003 2.05185 R13 2.53139 0.00006 -0.00001 0.00013 0.00013 2.53151 R14 2.05766 -0.00001 0.00000 -0.00003 -0.00003 2.05763 R15 2.05363 0.00004 0.00000 0.00006 0.00006 2.05370 A1 2.00219 0.00002 0.00004 0.00089 0.00092 2.00311 A2 2.11150 -0.00005 0.00023 0.00054 0.00077 2.11226 A3 2.02302 0.00005 0.00005 0.00113 0.00117 2.02419 A4 2.04093 -0.00022 0.00018 -0.00060 -0.00043 2.04050 A5 2.11984 0.00017 0.00002 0.00031 0.00033 2.12017 A6 2.12107 0.00009 -0.00011 0.00032 0.00020 2.12128 A7 2.04777 0.00019 -0.00012 0.00068 0.00056 2.04834 A8 2.18519 -0.00026 0.00017 -0.00080 -0.00064 2.18455 A9 2.04968 0.00008 -0.00001 0.00013 0.00012 2.04981 A10 2.16743 -0.00001 0.00001 0.00001 0.00002 2.16745 A11 2.07095 0.00000 -0.00002 -0.00015 -0.00017 2.07078 A12 2.04480 0.00002 0.00001 0.00014 0.00016 2.04495 A13 2.06735 0.00001 0.00000 0.00004 0.00005 2.06740 A14 2.10290 0.00001 0.00001 0.00001 0.00002 2.10292 A15 2.11290 -0.00002 -0.00001 -0.00005 -0.00006 2.11284 A16 2.15756 0.00001 0.00000 0.00003 0.00002 2.15759 A17 2.10009 0.00000 0.00000 0.00004 0.00004 2.10013 A18 2.02552 -0.00001 0.00001 -0.00007 -0.00007 2.02545 A19 2.04580 -0.00002 0.00000 -0.00005 -0.00005 2.04574 A20 2.07830 -0.00005 0.00001 -0.00015 -0.00014 2.07817 A21 2.12188 -0.00004 0.00012 -0.00025 -0.00012 2.12176 A22 2.08278 0.00010 -0.00013 0.00041 0.00027 2.08305 D1 -3.00367 0.00046 0.00071 0.00061 0.00132 -3.00235 D2 0.19275 -0.00044 -0.00061 -0.00020 -0.00081 0.19194 D3 -0.44030 0.00050 0.00129 0.00554 0.00683 -0.43346 D4 2.75612 -0.00040 -0.00003 0.00473 0.00471 2.76083 D5 -3.14159 -0.00157 0.00000 0.00000 0.00000 -3.14159 D6 -0.03638 -0.00099 0.00101 0.00056 0.00157 -0.03481 D7 -0.05486 -0.00066 0.00133 0.00081 0.00213 -0.05273 D8 3.05035 -0.00008 0.00234 0.00136 0.00370 3.05405 D9 3.13040 0.00025 0.00041 -0.00006 0.00036 3.13075 D10 -0.01337 0.00029 0.00048 -0.00006 0.00042 -0.01295 D11 0.02230 -0.00028 -0.00052 -0.00055 -0.00107 0.02122 D12 -3.12147 -0.00023 -0.00046 -0.00055 -0.00100 -3.12247 D13 -3.12732 -0.00032 -0.00056 -0.00026 -0.00082 -3.12814 D14 -0.00853 -0.00033 -0.00042 0.00034 -0.00009 -0.00862 D15 -0.02214 0.00026 0.00045 0.00031 0.00076 -0.02138 D16 3.09665 0.00025 0.00059 0.00090 0.00149 3.09814 D17 -0.00714 0.00012 0.00025 0.00036 0.00061 -0.00653 D18 3.13660 0.00008 0.00018 0.00036 0.00054 3.13714 D19 0.00721 -0.00007 -0.00014 -0.00028 -0.00042 0.00678 D20 -3.14108 0.00000 0.00003 -0.00044 -0.00041 -3.14150 D21 -3.12584 -0.00010 -0.00024 -0.00032 -0.00056 -3.12640 D22 0.00906 -0.00003 -0.00007 -0.00048 -0.00055 0.00850 D23 0.00868 -0.00010 -0.00015 0.00007 -0.00008 0.00861 D24 -3.11062 -0.00009 -0.00028 -0.00050 -0.00079 -3.11141 D25 -3.14150 -0.00007 -0.00004 0.00011 0.00007 -3.14144 D26 0.02237 -0.00006 -0.00018 -0.00046 -0.00065 0.02173 D27 -0.00813 0.00006 0.00009 0.00007 0.00017 -0.00796 D28 3.13990 -0.00001 -0.00007 0.00023 0.00016 3.14006 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.010593 0.001800 NO RMS Displacement 0.002028 0.001200 NO Predicted change in Energy=-8.748294D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.676550 -0.425869 0.970150 2 6 0 0.445310 0.347200 0.781628 3 6 0 1.542192 0.214630 1.801051 4 6 0 2.691510 0.999337 1.617786 5 6 0 2.577723 -0.612911 3.809530 6 6 0 3.674989 0.197895 3.516779 7 7 0 3.740720 0.998334 2.444605 8 6 0 1.491422 -0.599131 2.938408 9 1 0 0.617549 -1.203384 3.167086 10 1 0 -1.337339 -0.407982 0.204118 11 1 0 -0.633190 -1.285915 1.496610 12 8 0 0.522471 1.147351 -0.141706 13 1 0 2.743807 1.651928 0.750787 14 1 0 4.540793 0.210802 4.176938 15 1 0 2.572769 -1.232285 4.701321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.375407 0.000000 3 C 2.454272 1.503313 0.000000 4 C 3.714092 2.483920 1.403667 0.000000 5 C 4.322888 3.825858 2.406478 2.723239 0.000000 6 C 5.080384 4.234876 2.737303 2.283793 1.395387 7 N 4.869769 3.748226 2.421132 1.335841 2.410746 8 C 2.933285 2.577129 1.399417 2.395695 1.392514 9 H 2.665662 2.850331 2.175266 3.399062 2.145617 10 H 1.011814 2.020310 3.351051 4.495624 5.326228 11 H 1.009316 2.083608 2.660189 4.036173 4.014037 12 O 2.269118 1.224231 2.384136 2.796865 4.789034 13 H 4.008017 2.643172 2.147733 1.086415 3.809592 14 H 6.157069 5.321627 3.825762 3.254365 2.160355 15 H 5.012985 4.731263 3.401062 3.808205 1.085790 6 7 8 9 10 6 C 0.000000 7 N 1.339620 0.000000 8 C 2.395357 2.802692 0.000000 9 H 3.381392 3.888925 1.086770 0.000000 10 H 6.038563 5.725748 3.938879 3.637779 0.000000 11 H 4.984294 5.024697 2.657899 2.088456 1.713805 12 O 4.921824 4.131385 3.670990 4.059939 2.448989 13 H 3.260678 2.071241 3.379560 4.302590 4.604110 14 H 1.088849 2.064292 3.389486 4.290870 7.121701 15 H 2.159502 3.381205 2.162882 2.485477 6.016083 11 12 13 14 15 11 H 0.000000 12 O 3.152842 0.000000 13 H 4.537761 2.446523 0.000000 14 H 6.016179 5.972832 4.128500 0.000000 15 H 4.533346 5.772461 4.894350 2.496117 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8925258 1.2313544 0.9362157 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0547556231 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.36D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.000943 -0.000600 -0.001145 Rot= 1.000000 0.000060 0.000100 -0.000027 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.984736022 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000592958 -0.001069700 -0.000782310 2 6 -0.000568931 0.001022098 0.000755998 3 6 -0.000599213 0.001049493 0.000783225 4 6 0.000563081 -0.001047179 -0.000770226 5 6 0.000015804 0.000023230 0.000001559 6 6 -0.000001181 -0.000001635 -0.000001728 7 7 0.000006579 0.000012001 -0.000011103 8 6 -0.000005062 0.000006238 -0.000003939 9 1 0.000011413 -0.000001939 0.000006069 10 1 -0.000007240 -0.000015364 0.000012038 11 1 -0.000003688 0.000001396 0.000017824 12 8 -0.000013024 -0.000006427 0.000007560 13 1 -0.000003238 -0.000001101 -0.000009341 14 1 0.000003004 0.000018735 -0.000005635 15 1 0.000008736 0.000010152 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.001069700 RMS 0.000425092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001513436 RMS 0.000277778 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 37 out of 73 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= -9.27D-07 DEPred=-8.75D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.02D-02 DXMaxT set to 5.28D-01 ITU= 0 1 0 Eigenvalues --- 0.00546 0.01271 0.01683 0.01764 0.02095 Eigenvalues --- 0.02428 0.02668 0.02813 0.03525 0.03770 Eigenvalues --- 0.04431 0.10978 0.12055 0.13296 0.13701 Eigenvalues --- 0.15906 0.15966 0.19344 0.21529 0.21922 Eigenvalues --- 0.23676 0.24813 0.26056 0.31656 0.34297 Eigenvalues --- 0.34972 0.35275 0.35381 0.35934 0.41904 Eigenvalues --- 0.44513 0.45894 0.46456 0.47689 0.49935 Eigenvalues --- 0.50803 0.57821 0.900401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.65697670D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06423 -0.06423 Iteration 1 RMS(Cart)= 0.00046649 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59914 0.00001 -0.00002 -0.00013 -0.00014 2.59900 R2 1.91205 0.00000 -0.00001 -0.00002 -0.00003 1.91202 R3 1.90733 0.00000 0.00000 -0.00005 -0.00005 1.90728 R4 2.84085 0.00000 -0.00001 0.00004 0.00003 2.84088 R5 2.31346 0.00000 -0.00001 0.00002 0.00001 2.31347 R6 2.65255 -0.00001 0.00000 -0.00002 -0.00002 2.65253 R7 2.64451 -0.00001 0.00000 -0.00003 -0.00003 2.64448 R8 2.52437 0.00001 -0.00001 0.00002 0.00001 2.52439 R9 2.05303 0.00000 0.00000 0.00000 0.00000 2.05303 R10 2.63690 -0.00001 0.00000 -0.00002 -0.00003 2.63687 R11 2.63147 0.00001 0.00000 0.00002 0.00002 2.63149 R12 2.05185 0.00000 0.00000 -0.00001 0.00000 2.05184 R13 2.53151 0.00000 0.00001 -0.00001 0.00000 2.53151 R14 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R15 2.05370 0.00000 0.00000 -0.00001 0.00000 2.05369 A1 2.00311 0.00001 0.00006 0.00035 0.00041 2.00353 A2 2.11226 0.00000 0.00005 0.00041 0.00046 2.11272 A3 2.02419 0.00000 0.00008 0.00030 0.00037 2.02456 A4 2.04050 0.00002 -0.00003 0.00009 0.00006 2.04056 A5 2.12017 0.00004 0.00002 -0.00003 -0.00001 2.12015 A6 2.12128 -0.00002 0.00001 -0.00006 -0.00004 2.12123 A7 2.04834 -0.00001 0.00004 -0.00015 -0.00011 2.04822 A8 2.18455 0.00001 -0.00004 0.00020 0.00016 2.18471 A9 2.04981 0.00001 0.00001 -0.00004 -0.00003 2.04977 A10 2.16745 0.00000 0.00000 0.00004 0.00004 2.16749 A11 2.07078 0.00000 -0.00001 0.00002 0.00001 2.07079 A12 2.04495 0.00000 0.00001 -0.00006 -0.00005 2.04490 A13 2.06740 0.00001 0.00000 0.00003 0.00003 2.06742 A14 2.10292 0.00000 0.00000 0.00001 0.00001 2.10292 A15 2.11284 0.00000 0.00000 -0.00003 -0.00003 2.11281 A16 2.15759 0.00000 0.00000 -0.00003 -0.00003 2.15756 A17 2.10013 0.00000 0.00000 0.00001 0.00001 2.10015 A18 2.02545 0.00000 0.00000 0.00002 0.00001 2.02546 A19 2.04574 -0.00001 0.00000 -0.00001 -0.00002 2.04573 A20 2.07817 -0.00001 -0.00001 0.00001 0.00000 2.07817 A21 2.12176 0.00001 -0.00001 0.00010 0.00009 2.12185 A22 2.08305 0.00000 0.00002 -0.00010 -0.00009 2.08296 D1 -3.00235 0.00041 0.00008 -0.00045 -0.00037 -3.00272 D2 0.19194 -0.00041 -0.00005 -0.00040 -0.00045 0.19149 D3 -0.43346 0.00042 0.00044 0.00155 0.00199 -0.43147 D4 2.76083 -0.00040 0.00030 0.00161 0.00191 2.76274 D5 -3.14159 -0.00151 0.00000 0.00000 0.00000 -3.14159 D6 -0.03481 -0.00097 0.00010 0.00035 0.00045 -0.03436 D7 -0.05273 -0.00069 0.00014 -0.00005 0.00008 -0.05265 D8 3.05405 -0.00015 0.00024 0.00030 0.00053 3.05459 D9 3.13075 0.00025 0.00002 0.00018 0.00021 3.13096 D10 -0.01295 0.00028 0.00003 0.00019 0.00022 -0.01272 D11 0.02122 -0.00025 -0.00007 -0.00014 -0.00021 0.02101 D12 -3.12247 -0.00022 -0.00006 -0.00013 -0.00020 -3.12267 D13 -3.12814 -0.00030 -0.00005 -0.00018 -0.00023 -3.12837 D14 -0.00862 -0.00033 -0.00001 -0.00002 -0.00003 -0.00864 D15 -0.02138 0.00024 0.00005 0.00017 0.00022 -0.02117 D16 3.09814 0.00022 0.00010 0.00033 0.00042 3.09856 D17 -0.00653 0.00010 0.00004 0.00003 0.00007 -0.00646 D18 3.13714 0.00007 0.00003 0.00002 0.00006 3.13720 D19 0.00678 -0.00006 -0.00003 -0.00001 -0.00004 0.00675 D20 -3.14150 0.00001 -0.00003 -0.00001 -0.00003 -3.14153 D21 -3.12640 -0.00009 -0.00004 -0.00017 -0.00020 -3.12660 D22 0.00850 -0.00002 -0.00004 -0.00016 -0.00020 0.00830 D23 0.00861 -0.00010 0.00000 -0.00010 -0.00010 0.00850 D24 -3.11141 -0.00008 -0.00005 -0.00026 -0.00031 -3.11172 D25 -3.14144 -0.00007 0.00000 0.00006 0.00006 -3.14138 D26 0.02173 -0.00004 -0.00004 -0.00010 -0.00014 0.02158 D27 -0.00796 0.00006 0.00001 0.00004 0.00006 -0.00790 D28 3.14006 -0.00001 0.00001 0.00004 0.00005 3.14011 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001968 0.001800 NO RMS Displacement 0.000466 0.001200 YES Predicted change in Energy=-3.561330D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.676422 -0.425894 0.969735 2 6 0 0.445441 0.347088 0.781442 3 6 0 1.542114 0.214654 1.801132 4 6 0 2.691393 0.999406 1.617890 5 6 0 2.577815 -0.612966 3.809488 6 6 0 3.674975 0.197997 3.516836 7 7 0 3.740619 0.998490 2.444698 8 6 0 1.491509 -0.599280 2.938353 9 1 0 0.617880 -1.203927 3.166913 10 1 0 -1.337406 -0.408066 0.203890 11 1 0 -0.634029 -1.285063 1.497651 12 8 0 0.522885 1.147085 -0.142010 13 1 0 2.743677 1.652010 0.750899 14 1 0 4.540753 0.210995 4.177028 15 1 0 2.572972 -1.232530 4.701145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.375331 0.000000 3 C 2.454267 1.503328 0.000000 4 C 3.713996 2.483840 1.403657 0.000000 5 C 4.323107 3.825936 2.406476 2.723187 0.000000 6 C 5.080514 4.234914 2.737338 2.283788 1.395373 7 N 4.869769 3.748192 2.421157 1.335848 2.410717 8 C 2.933504 2.577234 1.399401 2.395650 1.392525 9 H 2.666111 2.850588 2.175302 3.399059 2.145573 10 H 1.011798 2.020487 3.351208 4.495730 5.326469 11 H 1.009288 2.083777 2.660235 4.036296 4.014006 12 O 2.269048 1.224237 2.384126 2.796692 4.789035 13 H 4.007825 2.643037 2.147728 1.086416 3.809540 14 H 6.157214 5.321664 3.825799 3.254369 2.160353 15 H 5.013247 4.731348 3.401042 3.808152 1.085788 6 7 8 9 10 6 C 0.000000 7 N 1.339619 0.000000 8 C 2.395374 2.802688 0.000000 9 H 3.381371 3.888925 1.086768 0.000000 10 H 6.038782 5.725903 3.939112 3.638137 0.000000 11 H 4.984385 5.024844 2.657787 2.088132 1.713966 12 O 4.921748 4.131217 3.671057 4.060204 2.449250 13 H 3.260656 2.071216 3.379525 4.302617 4.604169 14 H 1.088850 2.064299 3.389506 4.290836 7.121925 15 H 2.159492 3.381184 2.162870 2.485371 6.016319 11 12 13 14 15 11 H 0.000000 12 O 3.153138 0.000000 13 H 4.537944 2.446254 0.000000 14 H 6.016280 5.972740 4.128483 0.000000 15 H 4.533210 5.772485 4.894298 2.496122 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8926304 1.2313420 0.9362065 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0554743531 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.36D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.000393 -0.000219 -0.000359 Rot= 1.000000 0.000007 0.000037 -0.000019 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.984736058 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000583836 -0.001058695 -0.000763322 2 6 -0.000582824 0.001026943 0.000764035 3 6 -0.000587476 0.001033460 0.000759868 4 6 0.000579389 -0.001022937 -0.000765529 5 6 0.000006611 0.000011402 -0.000000060 6 6 -0.000000621 0.000007539 -0.000001834 7 7 0.000000653 0.000009198 -0.000011136 8 6 0.000001715 -0.000000499 0.000006278 9 1 0.000004582 0.000001811 0.000006996 10 1 -0.000000563 -0.000015080 0.000010766 11 1 0.000000678 -0.000007483 0.000010105 12 8 -0.000009759 -0.000010469 -0.000003278 13 1 -0.000007760 -0.000003558 -0.000008950 14 1 0.000003262 0.000016401 -0.000007488 15 1 0.000008277 0.000011967 0.000003550 ------------------------------------------------------------------- Cartesian Forces: Max 0.001058695 RMS 0.000421191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001507151 RMS 0.000276586 Search for a local minimum. Step number 4 out of a maximum of 75 on scan point 37 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.56D-08 DEPred=-3.56D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 3.12D-03 DXMaxT set to 5.28D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00539 0.01269 0.01684 0.01754 0.02100 Eigenvalues --- 0.02426 0.02670 0.02813 0.03522 0.03771 Eigenvalues --- 0.04287 0.10989 0.12093 0.13305 0.13723 Eigenvalues --- 0.15906 0.15966 0.19360 0.21528 0.21994 Eigenvalues --- 0.23696 0.24803 0.26220 0.31709 0.34364 Eigenvalues --- 0.34974 0.35279 0.35381 0.36070 0.42029 Eigenvalues --- 0.44502 0.45895 0.46544 0.47787 0.49937 Eigenvalues --- 0.50825 0.57802 0.900891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.57530503D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99556 0.00792 -0.00348 Iteration 1 RMS(Cart)= 0.00002701 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59900 0.00000 0.00000 0.00001 0.00001 2.59901 R2 1.91202 0.00000 0.00000 -0.00001 -0.00001 1.91201 R3 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 R4 2.84088 0.00000 0.00000 0.00000 -0.00001 2.84087 R5 2.31347 0.00000 0.00000 0.00000 0.00000 2.31347 R6 2.65253 0.00000 0.00000 0.00001 0.00001 2.65254 R7 2.64448 0.00000 0.00000 0.00001 0.00001 2.64449 R8 2.52439 0.00000 0.00000 0.00000 0.00000 2.52439 R9 2.05303 0.00000 0.00000 0.00000 0.00000 2.05303 R10 2.63687 0.00000 0.00000 0.00000 0.00000 2.63687 R11 2.63149 0.00000 0.00000 0.00000 0.00000 2.63149 R12 2.05184 0.00000 0.00000 0.00000 0.00000 2.05184 R13 2.53151 0.00001 0.00000 0.00001 0.00001 2.53152 R14 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R15 2.05369 0.00000 0.00000 0.00000 0.00000 2.05369 A1 2.00353 0.00000 0.00000 0.00000 0.00000 2.00353 A2 2.11272 0.00000 0.00000 0.00003 0.00003 2.11275 A3 2.02456 0.00000 0.00000 0.00001 0.00001 2.02457 A4 2.04056 0.00001 0.00000 0.00000 -0.00001 2.04056 A5 2.12015 0.00004 0.00000 -0.00001 -0.00001 2.12015 A6 2.12123 -0.00001 0.00000 0.00001 0.00001 2.12124 A7 2.04822 0.00000 0.00000 0.00001 0.00001 2.04823 A8 2.18471 0.00000 0.00000 -0.00001 -0.00002 2.18469 A9 2.04977 0.00002 0.00000 0.00000 0.00001 2.04978 A10 2.16749 -0.00001 0.00000 0.00000 0.00000 2.16749 A11 2.07079 0.00000 0.00000 0.00000 0.00000 2.07078 A12 2.04490 0.00000 0.00000 0.00001 0.00001 2.04491 A13 2.06742 0.00000 0.00000 0.00000 0.00000 2.06743 A14 2.10292 0.00000 0.00000 0.00000 0.00000 2.10293 A15 2.11281 0.00000 0.00000 0.00000 0.00000 2.11280 A16 2.15756 0.00001 0.00000 0.00001 0.00001 2.15757 A17 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A18 2.02546 0.00000 0.00000 -0.00001 -0.00001 2.02545 A19 2.04573 0.00000 0.00000 0.00000 0.00000 2.04572 A20 2.07817 -0.00001 0.00000 0.00000 0.00000 2.07817 A21 2.12185 0.00000 0.00000 0.00000 0.00000 2.12184 A22 2.08296 0.00001 0.00000 0.00001 0.00001 2.08297 D1 -3.00272 0.00041 0.00001 -0.00006 -0.00005 -3.00277 D2 0.19149 -0.00041 0.00000 -0.00002 -0.00002 0.19146 D3 -0.43147 0.00041 0.00001 0.00001 0.00003 -0.43144 D4 2.76274 -0.00041 0.00001 0.00005 0.00005 2.76279 D5 -3.14159 -0.00151 0.00000 0.00000 0.00000 3.14159 D6 -0.03436 -0.00097 0.00000 -0.00004 -0.00003 -0.03439 D7 -0.05265 -0.00068 0.00001 -0.00004 -0.00003 -0.05268 D8 3.05459 -0.00014 0.00001 -0.00007 -0.00006 3.05453 D9 3.13096 0.00025 0.00000 -0.00004 -0.00003 3.13093 D10 -0.01272 0.00028 0.00000 -0.00003 -0.00003 -0.01275 D11 0.02101 -0.00025 0.00000 0.00000 -0.00001 0.02101 D12 -3.12267 -0.00022 0.00000 0.00000 0.00000 -3.12267 D13 -3.12837 -0.00030 0.00000 0.00004 0.00004 -3.12833 D14 -0.00864 -0.00033 0.00000 0.00002 0.00002 -0.00862 D15 -0.02117 0.00024 0.00000 0.00000 0.00001 -0.02116 D16 3.09856 0.00021 0.00000 -0.00001 -0.00001 3.09856 D17 -0.00646 0.00010 0.00000 -0.00001 0.00000 -0.00646 D18 3.13720 0.00007 0.00000 -0.00001 -0.00001 3.13719 D19 0.00675 -0.00006 0.00000 -0.00001 -0.00001 0.00674 D20 -3.14153 0.00001 0.00000 -0.00001 -0.00001 -3.14154 D21 -3.12660 -0.00009 0.00000 -0.00001 -0.00002 -3.12662 D22 0.00830 -0.00002 0.00000 -0.00001 -0.00002 0.00829 D23 0.00850 -0.00010 0.00000 0.00000 0.00000 0.00851 D24 -3.11172 -0.00007 0.00000 0.00002 0.00001 -3.11171 D25 -3.14138 -0.00007 0.00000 0.00001 0.00001 -3.14137 D26 0.02158 -0.00004 0.00000 0.00002 0.00002 0.02160 D27 -0.00790 0.00006 0.00000 0.00001 0.00001 -0.00789 D28 3.14011 -0.00001 0.00000 0.00001 0.00001 3.14012 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000078 0.001800 YES RMS Displacement 0.000027 0.001200 YES Predicted change in Energy=-2.412726D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3753 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0118 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0093 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5033 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2242 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4037 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3994 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3358 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0864 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3954 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3925 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0858 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3396 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,10) 114.7936 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.05 -DE/DX = 0.0 ! ! A3 A(10,1,11) 115.9986 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.9157 -DE/DX = 0.0 ! ! A5 A(1,2,12) 121.4759 -DE/DX = 0.0 ! ! A6 A(3,2,12) 121.5376 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.3545 -DE/DX = 0.0 ! ! A8 A(2,3,8) 125.1744 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.4434 -DE/DX = 0.0 ! ! A10 A(3,4,7) 124.1883 -DE/DX = 0.0 ! ! A11 A(3,4,13) 118.6474 -DE/DX = 0.0 ! ! A12 A(7,4,13) 117.1642 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.4547 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.4886 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.0549 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.6191 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.3296 -DE/DX = 0.0 ! ! A18 A(7,6,14) 116.0503 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.2115 -DE/DX = 0.0 ! ! A20 A(3,8,5) 119.0704 -DE/DX = 0.0 ! ! A21 A(3,8,9) 121.5729 -DE/DX = 0.0 ! ! A22 A(5,8,9) 119.3451 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -172.0431 -DE/DX = 0.0004 ! ! D2 D(10,1,2,12) 10.9713 -DE/DX = -0.0004 ! ! D3 D(11,1,2,3) -24.7213 -DE/DX = 0.0004 ! ! D4 D(11,1,2,12) 158.2931 -DE/DX = -0.0004 ! ! D5 D(1,2,3,4) 180.0 -DE/DX = -0.0015 ! ! D6 D(1,2,3,8) -1.9686 -DE/DX = -0.001 ! ! D7 D(12,2,3,4) -3.0164 -DE/DX = -0.0007 ! ! D8 D(12,2,3,8) 175.015 -DE/DX = -0.0001 ! ! D9 D(2,3,4,7) 179.3908 -DE/DX = 0.0002 ! ! D10 D(2,3,4,13) -0.729 -DE/DX = 0.0003 ! ! D11 D(8,3,4,7) 1.204 -DE/DX = -0.0003 ! ! D12 D(8,3,4,13) -178.9159 -DE/DX = -0.0002 ! ! D13 D(2,3,8,5) -179.2425 -DE/DX = -0.0003 ! ! D14 D(2,3,8,9) -0.4952 -DE/DX = -0.0003 ! ! D15 D(4,3,8,5) -1.2127 -DE/DX = 0.0002 ! ! D16 D(4,3,8,9) 177.5347 -DE/DX = 0.0002 ! ! D17 D(3,4,7,6) -0.3699 -DE/DX = 0.0001 ! ! D18 D(13,4,7,6) 179.7483 -DE/DX = 0.0001 ! ! D19 D(8,5,6,7) 0.3866 -DE/DX = -0.0001 ! ! D20 D(8,5,6,14) -179.9964 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) -179.1412 -DE/DX = -0.0001 ! ! D22 D(15,5,6,14) 0.4758 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) 0.4873 -DE/DX = -0.0001 ! ! D24 D(6,5,8,9) -178.2884 -DE/DX = -0.0001 ! ! D25 D(15,5,8,3) -179.9877 -DE/DX = -0.0001 ! ! D26 D(15,5,8,9) 1.2366 -DE/DX = 0.0 ! ! D27 D(5,6,7,4) -0.4529 -DE/DX = 0.0001 ! ! D28 D(14,6,7,4) 179.915 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01461644 RMS(Int)= 0.00797722 Iteration 2 RMS(Cart)= 0.00019067 RMS(Int)= 0.00797639 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00797639 Iteration 1 RMS(Cart)= 0.00793872 RMS(Int)= 0.00433018 Iteration 2 RMS(Cart)= 0.00431193 RMS(Int)= 0.00483715 Iteration 3 RMS(Cart)= 0.00234088 RMS(Int)= 0.00546067 Iteration 4 RMS(Cart)= 0.00127044 RMS(Int)= 0.00586956 Iteration 5 RMS(Cart)= 0.00068936 RMS(Int)= 0.00610767 Iteration 6 RMS(Cart)= 0.00037403 RMS(Int)= 0.00624103 Iteration 7 RMS(Cart)= 0.00020292 RMS(Int)= 0.00631453 Iteration 8 RMS(Cart)= 0.00011009 RMS(Int)= 0.00635473 Iteration 9 RMS(Cart)= 0.00005972 RMS(Int)= 0.00637662 Iteration 10 RMS(Cart)= 0.00003240 RMS(Int)= 0.00638853 Iteration 11 RMS(Cart)= 0.00001758 RMS(Int)= 0.00639500 Iteration 12 RMS(Cart)= 0.00000954 RMS(Int)= 0.00639851 Iteration 13 RMS(Cart)= 0.00000517 RMS(Int)= 0.00640042 Iteration 14 RMS(Cart)= 0.00000281 RMS(Int)= 0.00640145 Iteration 15 RMS(Cart)= 0.00000152 RMS(Int)= 0.00640201 Iteration 16 RMS(Cart)= 0.00000083 RMS(Int)= 0.00640232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.685537 -0.402273 0.984786 2 6 0 0.463417 0.319640 0.759609 3 6 0 1.558564 0.189042 1.781169 4 6 0 2.691589 1.002005 1.619651 5 6 0 2.582241 -0.619954 3.803853 6 6 0 3.668256 0.210910 3.526416 7 7 0 3.730696 1.017784 2.459031 8 6 0 1.506402 -0.623204 2.919706 9 1 0 0.639383 -1.240821 3.138613 10 1 0 -1.358692 -0.374869 0.229889 11 1 0 -0.668831 -1.250217 1.532027 12 8 0 0.544433 1.111819 -0.170261 13 1 0 2.739877 1.662592 0.758488 14 1 0 4.525456 0.238073 4.197308 15 1 0 2.576923 -1.240528 4.694807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.375485 0.000000 3 C 2.453543 1.503326 0.000000 4 C 3.712146 2.483957 1.403831 0.000000 5 C 4.321215 3.826183 2.406998 2.722764 0.000000 6 C 5.078523 4.235332 2.738095 2.283739 1.395255 7 N 4.867554 3.748407 2.421667 1.335872 2.410328 8 C 2.932119 2.577361 1.399547 2.395019 1.392536 9 H 2.664122 2.850554 2.175329 3.398391 2.145394 10 H 1.011809 2.020650 3.351843 4.497999 5.325809 11 H 1.009337 2.084002 2.663612 4.046307 4.015955 12 O 2.267032 1.224242 2.384965 2.797520 4.790123 13 H 4.006038 2.643065 2.147725 1.086420 3.809083 14 H 6.155062 5.322085 3.826562 3.254378 2.160347 15 H 5.011045 4.731470 3.401472 3.807714 1.085790 6 7 8 9 10 6 C 0.000000 7 N 1.339497 0.000000 8 C 2.395299 2.802240 0.000000 9 H 3.381122 3.888360 1.086781 0.000000 10 H 6.039903 5.728039 3.937708 3.633573 0.000000 11 H 4.992275 5.035773 2.655266 2.071867 1.713973 12 O 4.922939 4.132105 3.672000 4.061105 2.447907 13 H 3.260474 2.071074 3.378933 4.301961 4.607486 14 H 1.088864 2.064267 3.389506 4.290632 7.123153 15 H 2.159356 3.380807 2.162889 2.485116 6.014476 11 12 13 14 15 11 H 0.000000 12 O 3.154205 0.000000 13 H 4.549957 2.446609 0.000000 14 H 6.024894 5.973913 4.128320 0.000000 15 H 4.531908 5.773511 4.893798 2.496106 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8938313 1.2314570 0.9361522 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0647290163 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.37D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.021200 -0.027742 -0.018098 Rot= 0.999996 0.001942 0.001725 -0.000578 Ang= 0.30 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.984310167 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001243595 -0.002564287 -0.001478535 2 6 -0.003195876 0.004876494 0.003430922 3 6 -0.000572064 0.001657552 0.001378066 4 6 0.001050450 -0.001831108 -0.001540663 5 6 -0.000144986 -0.000012711 0.000056780 6 6 0.000008547 0.000081954 0.000035509 7 7 -0.000121918 0.000195223 0.000039198 8 6 0.000210329 -0.000390612 -0.000413126 9 1 0.000282043 -0.000317209 -0.000015541 10 1 0.000013983 -0.000082561 -0.000043606 11 1 -0.000176424 -0.000094024 -0.000126805 12 8 0.001389638 -0.001445333 -0.001231203 13 1 -0.000004208 -0.000039074 -0.000038771 14 1 0.000034684 -0.000060942 -0.000061820 15 1 -0.000017792 0.000026637 0.000009596 ------------------------------------------------------------------- Cartesian Forces: Max 0.004876494 RMS 0.001283448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002953450 RMS 0.000655894 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 38 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00539 0.01270 0.01684 0.01754 0.02100 Eigenvalues --- 0.02425 0.02671 0.02812 0.03523 0.03771 Eigenvalues --- 0.04289 0.10989 0.12090 0.13305 0.13722 Eigenvalues --- 0.15906 0.15966 0.19345 0.21502 0.21989 Eigenvalues --- 0.23664 0.24795 0.26210 0.31705 0.34351 Eigenvalues --- 0.34973 0.35278 0.35378 0.36064 0.42020 Eigenvalues --- 0.44498 0.45892 0.46539 0.47787 0.49940 Eigenvalues --- 0.50826 0.57802 0.900911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.93844582D-04 EMin= 5.38963557D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02674911 RMS(Int)= 0.00075277 Iteration 2 RMS(Cart)= 0.00073723 RMS(Int)= 0.00010790 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00010790 Iteration 1 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59929 0.00024 0.00000 -0.00303 -0.00303 2.59626 R2 1.91204 0.00003 0.00000 -0.00084 -0.00084 1.91120 R3 1.90737 0.00000 0.00000 -0.00132 -0.00132 1.90605 R4 2.84087 0.00022 0.00000 0.00135 0.00135 2.84223 R5 2.31348 0.00010 0.00000 0.00057 0.00057 2.31406 R6 2.65286 -0.00009 0.00000 0.00019 0.00021 2.65306 R7 2.64476 0.00003 0.00000 -0.00018 -0.00016 2.64460 R8 2.52443 -0.00006 0.00000 0.00000 0.00000 2.52443 R9 2.05304 0.00000 0.00000 -0.00024 -0.00024 2.05280 R10 2.63665 0.00008 0.00000 -0.00006 -0.00008 2.63657 R11 2.63151 -0.00008 0.00000 -0.00003 -0.00003 2.63148 R12 2.05184 0.00000 0.00000 0.00004 0.00004 2.05188 R13 2.53128 0.00006 0.00000 0.00018 0.00016 2.53144 R14 2.05766 -0.00001 0.00000 -0.00008 -0.00008 2.05757 R15 2.05372 -0.00004 0.00000 0.00020 0.00020 2.05392 A1 2.00355 -0.00013 0.00000 0.00476 0.00447 2.00802 A2 2.11280 0.00026 0.00000 0.01183 0.01154 2.12434 A3 2.02448 -0.00015 0.00000 0.00562 0.00528 2.02976 A4 2.03943 0.00068 0.00000 0.00518 0.00486 2.04429 A5 2.11675 0.00047 0.00000 0.00164 0.00133 2.11808 A6 2.12250 -0.00088 0.00000 -0.00269 -0.00301 2.11950 A7 2.04819 -0.00044 0.00000 -0.00323 -0.00345 2.04473 A8 2.18471 0.00037 0.00000 0.00505 0.00484 2.18955 A9 2.04853 0.00013 0.00000 0.00021 0.00006 2.04859 A10 2.16802 -0.00003 0.00000 0.00024 0.00026 2.16827 A11 2.07053 0.00000 0.00000 -0.00084 -0.00085 2.06968 A12 2.04463 0.00003 0.00000 0.00061 0.00060 2.04523 A13 2.06745 -0.00001 0.00000 0.00015 0.00014 2.06759 A14 2.10287 0.00002 0.00000 0.00030 0.00030 2.10317 A15 2.11282 -0.00002 0.00000 -0.00041 -0.00041 2.11241 A16 2.15728 0.00003 0.00000 0.00006 0.00003 2.15732 A17 2.10029 -0.00002 0.00000 -0.00004 -0.00004 2.10026 A18 2.02556 -0.00001 0.00000 0.00004 0.00004 2.02560 A19 2.04578 -0.00003 0.00000 -0.00012 -0.00014 2.04564 A20 2.07871 -0.00007 0.00000 0.00010 0.00011 2.07883 A21 2.12165 0.00025 0.00000 0.00387 0.00385 2.12550 A22 2.08264 -0.00017 0.00000 -0.00384 -0.00386 2.07878 D1 -3.02654 0.00154 0.00000 0.02219 0.02216 -3.00438 D2 0.21526 -0.00147 0.00000 -0.02354 -0.02365 0.19161 D3 -0.45527 0.00144 0.00000 0.06417 0.06428 -0.39099 D4 2.78653 -0.00158 0.00000 0.01843 0.01847 2.80500 D5 -3.05433 -0.00295 0.00000 0.00000 0.00001 -3.05432 D6 0.02168 -0.00179 0.00000 0.03786 0.03789 0.05957 D7 -0.01330 0.00016 0.00000 0.04617 0.04612 0.03283 D8 3.06271 0.00132 0.00000 0.08403 0.08401 -3.13647 D9 3.11671 0.00040 0.00000 0.01463 0.01455 3.13126 D10 -0.02897 0.00057 0.00000 0.01732 0.01725 -0.01171 D11 0.03548 -0.00068 0.00000 -0.02042 -0.02040 0.01507 D12 -3.11020 -0.00051 0.00000 -0.01773 -0.01770 -3.12790 D13 -3.11100 -0.00053 0.00000 -0.02001 -0.02010 -3.13110 D14 0.01023 -0.00048 0.00000 -0.01263 -0.01268 -0.00246 D15 -0.03500 0.00061 0.00000 0.01774 0.01774 -0.01726 D16 3.08622 0.00066 0.00000 0.02512 0.02516 3.11138 D17 -0.01222 0.00031 0.00000 0.00932 0.00930 -0.00292 D18 3.13340 0.00014 0.00000 0.00667 0.00664 3.14004 D19 0.01014 -0.00016 0.00000 -0.00596 -0.00594 0.00420 D20 3.14095 0.00008 0.00000 0.00008 0.00009 3.14103 D21 -3.12140 -0.00026 0.00000 -0.01055 -0.01055 -3.13195 D22 0.00941 -0.00001 0.00000 -0.00452 -0.00452 0.00488 D23 0.01422 -0.00023 0.00000 -0.00571 -0.00572 0.00850 D24 -3.10747 -0.00028 0.00000 -0.01301 -0.01303 -3.12049 D25 -3.13749 -0.00013 0.00000 -0.00108 -0.00108 -3.13857 D26 0.02401 -0.00018 0.00000 -0.00839 -0.00839 0.01563 D27 -0.01140 0.00013 0.00000 0.00433 0.00434 -0.00706 D28 3.14056 -0.00011 0.00000 -0.00146 -0.00146 3.13910 Item Value Threshold Converged? Maximum Force 0.001597 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.087494 0.001800 NO RMS Displacement 0.026809 0.001200 NO Predicted change in Energy=-1.499369D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.691267 -0.391590 0.978242 2 6 0 0.462156 0.322413 0.760612 3 6 0 1.548815 0.201482 1.793419 4 6 0 2.682886 1.012442 1.628269 5 6 0 2.588280 -0.626624 3.800247 6 6 0 3.667834 0.214163 3.527735 7 7 0 3.724134 1.027736 2.464998 8 6 0 1.509294 -0.627871 2.919964 9 1 0 0.654154 -1.264110 3.132712 10 1 0 -1.348726 -0.387765 0.209742 11 1 0 -0.707235 -1.203917 1.575924 12 8 0 0.576635 1.070074 -0.202409 13 1 0 2.728280 1.673418 0.767406 14 1 0 4.527185 0.239882 4.195856 15 1 0 2.591750 -1.259733 4.682372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.373880 0.000000 3 C 2.456464 1.504042 0.000000 4 C 3.711974 2.482058 1.403940 0.000000 5 C 4.332941 3.828898 2.406991 2.722678 0.000000 6 C 5.086120 4.236161 2.738294 2.283713 1.395215 7 N 4.870390 3.747388 2.421926 1.335870 2.410386 8 C 2.944246 2.581151 1.399462 2.395083 1.392519 9 H 2.685738 2.860206 2.177633 3.400264 2.143090 10 H 1.011365 2.021659 3.354250 4.497410 5.333741 11 H 1.008640 2.088515 2.666874 4.050668 4.017623 12 O 2.266709 1.224545 2.383887 2.791236 4.790277 13 H 4.000251 2.638291 2.147192 1.086294 3.808926 14 H 6.163119 5.322798 3.826730 3.254350 2.160253 15 H 5.025182 4.734824 3.401310 3.807707 1.085810 6 7 8 9 10 6 C 0.000000 7 N 1.339582 0.000000 8 C 2.395350 2.802418 0.000000 9 H 3.379882 3.888853 1.086888 0.000000 10 H 6.044607 5.729200 3.946041 3.650104 0.000000 11 H 4.996174 5.040611 2.655424 2.068959 1.715829 12 O 4.919560 4.125967 3.674518 4.071542 2.449935 13 H 3.260614 2.071341 3.378663 4.304154 4.602330 14 H 1.088821 2.064333 3.389478 4.288664 7.128070 15 H 2.159518 3.381059 2.162647 2.481077 6.024292 11 12 13 14 15 11 H 0.000000 12 O 3.159403 0.000000 13 H 4.553627 2.436009 0.000000 14 H 6.028910 5.969991 4.128602 0.000000 15 H 4.531714 5.774926 4.893769 2.496288 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8951786 1.2303513 0.9354772 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0114827356 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.31D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.015155 -0.018029 -0.012853 Rot= 0.999996 0.002399 0.001719 0.000297 Ang= 0.34 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.984465055 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000635536 -0.001049935 -0.000710050 2 6 -0.000571989 0.001071714 0.000644115 3 6 -0.000548885 0.000959906 0.000759629 4 6 0.000543239 -0.001002120 -0.000658600 5 6 0.000016138 -0.000005320 -0.000004240 6 6 0.000057159 0.000060781 -0.000044039 7 7 -0.000067669 -0.000025041 0.000003230 8 6 -0.000072056 0.000024968 -0.000024918 9 1 -0.000044007 -0.000036080 -0.000144311 10 1 -0.000089321 -0.000010614 -0.000075314 11 1 0.000030268 -0.000027627 0.000225082 12 8 0.000055817 -0.000032352 0.000053868 13 1 0.000022579 0.000017970 -0.000023830 14 1 0.000021351 0.000008438 0.000000683 15 1 0.000011838 0.000045312 -0.000001305 ------------------------------------------------------------------- Cartesian Forces: Max 0.001071714 RMS 0.000409773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001370053 RMS 0.000263886 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 38 out of 73 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= -1.55D-04 DEPred=-1.50D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 8.8882D-01 4.2197D-01 Trust test= 1.03D+00 RLast= 1.41D-01 DXMaxT set to 5.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00498 0.01276 0.01682 0.01761 0.02089 Eigenvalues --- 0.02425 0.02668 0.02812 0.03523 0.03771 Eigenvalues --- 0.04352 0.10994 0.12098 0.13340 0.13730 Eigenvalues --- 0.15907 0.15969 0.19358 0.21511 0.21994 Eigenvalues --- 0.23721 0.24830 0.26329 0.31745 0.34392 Eigenvalues --- 0.34974 0.35278 0.35382 0.36122 0.42035 Eigenvalues --- 0.44500 0.45952 0.46546 0.47906 0.49933 Eigenvalues --- 0.50844 0.57805 0.900921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.34397459D-06 EMin= 4.97677876D-03 Quartic linear search produced a step of 0.06760. Iteration 1 RMS(Cart)= 0.00518614 RMS(Int)= 0.00005478 Iteration 2 RMS(Cart)= 0.00004741 RMS(Int)= 0.00002252 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002252 Iteration 1 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59626 -0.00003 -0.00020 -0.00115 -0.00135 2.59490 R2 1.91120 0.00012 -0.00006 -0.00010 -0.00016 1.91104 R3 1.90605 0.00014 -0.00009 -0.00016 -0.00025 1.90580 R4 2.84223 -0.00013 0.00009 -0.00001 0.00008 2.84231 R5 2.31406 -0.00005 0.00004 0.00002 0.00006 2.31412 R6 2.65306 -0.00006 0.00001 -0.00018 -0.00016 2.65290 R7 2.64460 -0.00017 -0.00001 -0.00023 -0.00024 2.64436 R8 2.52443 -0.00004 0.00000 -0.00004 -0.00004 2.52439 R9 2.05280 0.00003 -0.00002 0.00008 0.00006 2.05286 R10 2.63657 0.00005 -0.00001 0.00003 0.00002 2.63660 R11 2.63148 0.00004 0.00000 0.00010 0.00010 2.63158 R12 2.05188 -0.00002 0.00000 -0.00005 -0.00005 2.05183 R13 2.53144 -0.00004 0.00001 -0.00007 -0.00006 2.53139 R14 2.05757 0.00002 -0.00001 0.00004 0.00004 2.05761 R15 2.05392 0.00003 0.00001 0.00006 0.00007 2.05399 A1 2.00802 0.00006 0.00030 0.00323 0.00344 2.01146 A2 2.12434 -0.00008 0.00078 0.00268 0.00337 2.12771 A3 2.02976 0.00006 0.00036 0.00314 0.00339 2.03316 A4 2.04429 -0.00023 0.00033 -0.00031 -0.00001 2.04428 A5 2.11808 0.00024 0.00009 0.00047 0.00054 2.11862 A6 2.11950 0.00003 -0.00020 -0.00013 -0.00035 2.11915 A7 2.04473 0.00020 -0.00023 0.00037 0.00011 2.04485 A8 2.18955 -0.00028 0.00033 -0.00039 -0.00008 2.18947 A9 2.04859 0.00009 0.00000 0.00007 0.00006 2.04865 A10 2.16827 -0.00003 0.00002 -0.00002 0.00000 2.16828 A11 2.06968 0.00004 -0.00006 0.00021 0.00016 2.06984 A12 2.04523 -0.00001 0.00004 -0.00020 -0.00016 2.04507 A13 2.06759 -0.00001 0.00001 0.00000 0.00001 2.06759 A14 2.10317 -0.00001 0.00002 -0.00010 -0.00008 2.10309 A15 2.11241 0.00002 -0.00003 0.00010 0.00008 2.11249 A16 2.15732 -0.00002 0.00000 -0.00011 -0.00011 2.15720 A17 2.10026 0.00001 0.00000 0.00004 0.00003 2.10029 A18 2.02560 0.00001 0.00000 0.00008 0.00008 2.02568 A19 2.04564 0.00002 -0.00001 0.00008 0.00007 2.04571 A20 2.07883 -0.00004 0.00001 0.00000 0.00001 2.07884 A21 2.12550 -0.00012 0.00026 -0.00047 -0.00021 2.12529 A22 2.07878 0.00016 -0.00026 0.00049 0.00023 2.07901 D1 -3.00438 0.00039 0.00150 -0.00161 -0.00013 -3.00452 D2 0.19161 -0.00038 -0.00160 -0.00236 -0.00398 0.18762 D3 -0.39099 0.00050 0.00435 0.01752 0.02189 -0.36910 D4 2.80500 -0.00028 0.00125 0.01677 0.01803 2.82303 D5 -3.05432 -0.00137 0.00000 0.00000 0.00000 -3.05432 D6 0.05957 -0.00084 0.00256 0.00207 0.00463 0.06420 D7 0.03283 -0.00059 0.00312 0.00077 0.00388 0.03671 D8 -3.13647 -0.00006 0.00568 0.00284 0.00852 -3.12795 D9 3.13126 0.00023 0.00098 0.00091 0.00189 3.13314 D10 -0.01171 0.00027 0.00117 0.00091 0.00207 -0.00964 D11 0.01507 -0.00025 -0.00138 -0.00098 -0.00236 0.01271 D12 -3.12790 -0.00021 -0.00120 -0.00098 -0.00218 -3.13007 D13 -3.13110 -0.00029 -0.00136 -0.00092 -0.00229 -3.13339 D14 -0.00246 -0.00028 -0.00086 0.00073 -0.00013 -0.00259 D15 -0.01726 0.00024 0.00120 0.00116 0.00236 -0.01491 D16 3.11138 0.00025 0.00170 0.00281 0.00451 3.11589 D17 -0.00292 0.00010 0.00063 0.00018 0.00081 -0.00211 D18 3.14004 0.00007 0.00045 0.00018 0.00063 3.14066 D19 0.00420 -0.00006 -0.00040 -0.00023 -0.00063 0.00356 D20 3.14103 0.00002 0.00001 0.00008 0.00009 3.14112 D21 -3.13195 -0.00009 -0.00071 -0.00058 -0.00130 -3.13325 D22 0.00488 -0.00002 -0.00031 -0.00027 -0.00057 0.00431 D23 0.00850 -0.00010 -0.00039 -0.00061 -0.00099 0.00750 D24 -3.12049 -0.00011 -0.00088 -0.00221 -0.00309 -3.12358 D25 -3.13857 -0.00006 -0.00007 -0.00025 -0.00033 -3.13890 D26 0.01563 -0.00008 -0.00057 -0.00185 -0.00242 0.01321 D27 -0.00706 0.00006 0.00029 0.00045 0.00074 -0.00632 D28 3.13910 -0.00001 -0.00010 0.00015 0.00005 3.13915 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.024072 0.001800 NO RMS Displacement 0.005188 0.001200 NO Predicted change in Energy=-3.233173D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.689753 -0.392107 0.976132 2 6 0 0.462969 0.321891 0.759294 3 6 0 1.548321 0.202818 1.793750 4 6 0 2.682166 1.014083 1.629287 5 6 0 2.588504 -0.627741 3.799120 6 6 0 3.667164 0.214758 3.528298 7 7 0 3.723106 1.029362 2.466370 8 6 0 1.509862 -0.629025 2.918337 9 1 0 0.656513 -1.268726 3.128071 10 1 0 -1.348339 -0.391491 0.208699 11 1 0 -0.713499 -1.192939 1.588663 12 8 0 0.580433 1.065559 -0.206496 13 1 0 2.727761 1.675573 0.768789 14 1 0 4.526262 0.240515 4.196776 15 1 0 2.592707 -1.262531 4.680000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.373164 0.000000 3 C 2.455893 1.504083 0.000000 4 C 3.711310 2.482106 1.403853 0.000000 5 C 4.332639 3.828870 2.406932 2.722597 0.000000 6 C 5.085721 4.236239 2.738301 2.283721 1.395226 7 N 4.869775 3.747414 2.421834 1.335851 2.410298 8 C 2.943908 2.581025 1.399335 2.394943 1.392570 9 H 2.685468 2.859830 2.177424 3.400123 2.143305 10 H 1.011281 2.023093 3.355030 4.498741 5.333448 11 H 1.008508 2.089651 2.665714 4.050079 4.013577 12 O 2.266445 1.224578 2.383718 2.791062 4.790050 13 H 3.999712 2.638528 2.147238 1.086327 3.808879 14 H 6.162757 5.322899 3.826759 3.254396 2.160302 15 H 5.025019 4.734776 3.401239 3.807601 1.085783 6 7 8 9 10 6 C 0.000000 7 N 1.339552 0.000000 8 C 2.395407 2.802315 0.000000 9 H 3.380077 3.888836 1.086926 0.000000 10 H 6.045042 5.730222 3.945614 3.648521 0.000000 11 H 4.993396 5.039093 2.651295 2.062149 1.717451 12 O 4.919395 4.125762 3.674240 4.071119 2.452660 13 H 3.260575 2.071251 3.378611 4.304089 4.604459 14 H 1.088842 2.064375 3.389569 4.288926 7.128472 15 H 2.159458 3.380937 2.162716 2.481404 6.023544 11 12 13 14 15 11 H 0.000000 12 O 3.161909 0.000000 13 H 4.554430 2.436045 0.000000 14 H 6.025956 5.969846 4.128570 0.000000 15 H 4.526832 5.774694 4.893697 2.496255 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8953583 1.2305238 0.9355818 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0326718465 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.30D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.003523 -0.002792 -0.003426 Rot= 1.000000 0.000143 0.000349 -0.000175 Ang= 0.05 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.984469311 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000470685 -0.000962485 -0.000609090 2 6 -0.000374323 0.000925903 0.000547059 3 6 -0.000528302 0.000813359 0.000649504 4 6 0.000520304 -0.000820500 -0.000616438 5 6 -0.000011672 -0.000014036 -0.000002028 6 6 0.000023215 0.000047593 -0.000036126 7 7 -0.000027358 -0.000021201 0.000006430 8 6 -0.000003323 0.000013190 0.000035684 9 1 -0.000008102 -0.000012218 -0.000040318 10 1 -0.000045577 0.000002229 -0.000015793 11 1 -0.000004620 -0.000014922 0.000089269 12 8 -0.000021165 0.000014626 -0.000000747 13 1 -0.000004940 -0.000003477 -0.000008837 14 1 0.000005972 0.000009854 -0.000005999 15 1 0.000009208 0.000022086 0.000007430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962485 RMS 0.000350338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001220592 RMS 0.000225226 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 38 out of 73 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= -4.26D-06 DEPred=-3.23D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.22D-02 DXNew= 8.8882D-01 9.6577D-02 Trust test= 1.32D+00 RLast= 3.22D-02 DXMaxT set to 5.28D-01 ITU= 1 1 0 Eigenvalues --- 0.00330 0.01315 0.01712 0.01762 0.02075 Eigenvalues --- 0.02426 0.02670 0.02812 0.03523 0.03771 Eigenvalues --- 0.04473 0.10995 0.12119 0.13219 0.13715 Eigenvalues --- 0.15911 0.15974 0.19359 0.21575 0.22027 Eigenvalues --- 0.23738 0.24808 0.26084 0.31712 0.34279 Eigenvalues --- 0.34978 0.35282 0.35382 0.35982 0.42029 Eigenvalues --- 0.44494 0.46002 0.46507 0.47905 0.49743 Eigenvalues --- 0.50879 0.57747 0.901411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.31222724D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46851 -0.46851 Iteration 1 RMS(Cart)= 0.00265697 RMS(Int)= 0.00002211 Iteration 2 RMS(Cart)= 0.00001467 RMS(Int)= 0.00001555 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001555 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59490 0.00005 -0.00063 -0.00003 -0.00066 2.59425 R2 1.91104 0.00005 -0.00007 -0.00004 -0.00012 1.91093 R3 1.90580 0.00005 -0.00012 -0.00004 -0.00016 1.90565 R4 2.84231 -0.00002 0.00004 0.00010 0.00013 2.84244 R5 2.31412 0.00001 0.00003 0.00007 0.00010 2.31421 R6 2.65290 0.00000 -0.00008 0.00005 -0.00003 2.65287 R7 2.64436 -0.00002 -0.00011 0.00010 -0.00001 2.64435 R8 2.52439 -0.00002 -0.00002 0.00000 -0.00002 2.52438 R9 2.05286 0.00000 0.00003 -0.00004 -0.00001 2.05285 R10 2.63660 0.00003 0.00001 0.00003 0.00004 2.63664 R11 2.63158 0.00000 0.00004 -0.00005 -0.00001 2.63157 R12 2.05183 0.00000 -0.00002 0.00002 -0.00001 2.05183 R13 2.53139 -0.00003 -0.00003 -0.00005 -0.00008 2.53131 R14 2.05761 0.00000 0.00002 -0.00001 0.00001 2.05762 R15 2.05399 0.00001 0.00003 0.00000 0.00003 2.05403 A1 2.01146 0.00002 0.00161 0.00051 0.00206 2.01352 A2 2.12771 -0.00001 0.00158 0.00088 0.00239 2.13010 A3 2.03316 0.00001 0.00159 0.00059 0.00211 2.03526 A4 2.04428 -0.00006 0.00000 0.00001 0.00001 2.04429 A5 2.11862 0.00006 0.00025 -0.00022 0.00003 2.11865 A6 2.11915 0.00003 -0.00017 0.00018 0.00002 2.11916 A7 2.04485 0.00006 0.00005 -0.00007 -0.00002 2.04483 A8 2.18947 -0.00007 -0.00004 0.00010 0.00006 2.18953 A9 2.04865 0.00002 0.00003 -0.00004 -0.00001 2.04864 A10 2.16828 -0.00002 0.00000 -0.00003 -0.00002 2.16825 A11 2.06984 0.00001 0.00007 -0.00004 0.00003 2.06987 A12 2.04507 0.00001 -0.00007 0.00007 0.00000 2.04507 A13 2.06759 -0.00001 0.00000 -0.00006 -0.00006 2.06754 A14 2.10309 0.00000 -0.00004 0.00002 -0.00002 2.10307 A15 2.11249 0.00001 0.00004 0.00004 0.00008 2.11257 A16 2.15720 0.00000 -0.00005 0.00005 0.00000 2.15720 A17 2.10029 0.00000 0.00002 -0.00005 -0.00003 2.10026 A18 2.02568 0.00000 0.00004 -0.00001 0.00003 2.02572 A19 2.04571 0.00001 0.00003 0.00002 0.00005 2.04576 A20 2.07884 -0.00001 0.00000 0.00005 0.00005 2.07889 A21 2.12529 -0.00004 -0.00010 -0.00001 -0.00011 2.12518 A22 2.07901 0.00005 0.00011 -0.00004 0.00007 2.07907 D1 -3.00452 0.00031 -0.00006 -0.00214 -0.00222 -3.00674 D2 0.18762 -0.00035 -0.00187 -0.00167 -0.00355 0.18407 D3 -0.36910 0.00037 0.01025 0.00221 0.01248 -0.35662 D4 2.82303 -0.00028 0.00845 0.00269 0.01115 2.83419 D5 -3.05432 -0.00122 0.00000 0.00000 0.00000 -3.05432 D6 0.06420 -0.00077 0.00217 -0.00037 0.00181 0.06601 D7 0.03671 -0.00056 0.00182 -0.00049 0.00133 0.03804 D8 -3.12795 -0.00012 0.00399 -0.00085 0.00314 -3.12482 D9 3.13314 0.00020 0.00088 -0.00014 0.00075 3.13389 D10 -0.00964 0.00023 0.00097 -0.00018 0.00079 -0.00885 D11 0.01271 -0.00021 -0.00111 0.00019 -0.00091 0.01180 D12 -3.13007 -0.00018 -0.00102 0.00015 -0.00087 -3.13094 D13 -3.13339 -0.00025 -0.00107 0.00025 -0.00082 -3.13421 D14 -0.00259 -0.00026 -0.00006 0.00044 0.00038 -0.00221 D15 -0.01491 0.00020 0.00110 -0.00011 0.00099 -0.01392 D16 3.11589 0.00019 0.00211 0.00008 0.00219 3.11808 D17 -0.00211 0.00008 0.00038 -0.00016 0.00022 -0.00189 D18 3.14066 0.00005 0.00029 -0.00011 0.00018 3.14084 D19 0.00356 -0.00005 -0.00030 0.00003 -0.00027 0.00330 D20 3.14112 0.00001 0.00004 0.00006 0.00011 3.14123 D21 -3.13325 -0.00008 -0.00061 0.00004 -0.00056 -3.13381 D22 0.00431 -0.00001 -0.00027 0.00008 -0.00019 0.00412 D23 0.00750 -0.00008 -0.00047 0.00001 -0.00045 0.00705 D24 -3.12358 -0.00007 -0.00145 -0.00018 -0.00162 -3.12520 D25 -3.13890 -0.00006 -0.00015 0.00000 -0.00016 -3.13905 D26 0.01321 -0.00005 -0.00113 -0.00019 -0.00133 0.01188 D27 -0.00632 0.00005 0.00035 0.00004 0.00039 -0.00593 D28 3.13915 -0.00001 0.00002 0.00001 0.00003 3.13918 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.012023 0.001800 NO RMS Displacement 0.002657 0.001200 NO Predicted change in Energy=-6.416066D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.688639 -0.392936 0.974548 2 6 0 0.463640 0.321300 0.758348 3 6 0 1.548338 0.203088 1.793690 4 6 0 2.681928 1.014788 1.629729 5 6 0 2.588679 -0.628268 3.798685 6 6 0 3.666800 0.215229 3.528702 7 7 0 3.722600 1.030237 2.467127 8 6 0 1.510375 -0.629827 2.917494 9 1 0 0.658033 -1.271408 3.125665 10 1 0 -1.348796 -0.392430 0.208547 11 1 0 -0.717269 -1.187361 1.595025 12 8 0 0.582048 1.063644 -0.208409 13 1 0 2.727541 1.676519 0.769423 14 1 0 4.525684 0.241172 4.197453 15 1 0 2.593214 -1.263747 4.679062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.372815 0.000000 3 C 2.455668 1.504153 0.000000 4 C 3.711020 2.482142 1.403839 0.000000 5 C 4.332660 3.828984 2.406962 2.722627 0.000000 6 C 5.085609 4.236313 2.738302 2.283718 1.395250 7 N 4.869522 3.747444 2.421799 1.335842 2.410282 8 C 2.943946 2.581125 1.399330 2.394918 1.392566 9 H 2.685618 2.859842 2.177370 3.400098 2.143357 10 H 1.011219 2.024009 3.355697 4.499639 5.333706 11 H 1.008426 2.090606 2.665669 4.050334 4.012231 12 O 2.266200 1.224629 2.383836 2.791171 4.790192 13 H 3.999375 2.638558 2.147240 1.086321 3.808904 14 H 6.162660 5.322975 3.826763 3.254401 2.160308 15 H 5.025166 4.734919 3.401286 3.807627 1.085780 6 7 8 9 10 6 C 0.000000 7 N 1.339512 0.000000 8 C 2.395384 2.802246 0.000000 9 H 3.380119 3.888806 1.086945 0.000000 10 H 6.045567 5.730988 3.945834 3.648224 0.000000 11 H 4.992637 5.038923 2.649937 2.059461 1.718448 12 O 4.919502 4.125855 3.674358 4.071154 2.454009 13 H 3.260551 2.071237 3.378599 4.304069 4.605610 14 H 1.088845 2.064363 3.389546 4.288980 7.128978 15 H 2.159465 3.380907 2.162757 2.481537 6.023631 11 12 13 14 15 11 H 0.000000 12 O 3.163483 0.000000 13 H 4.555232 2.436167 0.000000 14 H 6.025106 5.969954 4.128550 0.000000 15 H 4.525087 5.774852 4.893719 2.496231 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8954344 1.2305149 0.9355751 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0349346276 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.29D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.002103 -0.001661 -0.001985 Rot= 1.000000 0.000036 0.000196 -0.000146 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.984470053 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000428429 -0.000896041 -0.000548899 2 6 -0.000390175 0.000890487 0.000528876 3 6 -0.000501046 0.000751151 0.000594587 4 6 0.000478586 -0.000775097 -0.000587831 5 6 -0.000006272 0.000001796 -0.000003847 6 6 0.000010307 0.000023340 -0.000013122 7 7 -0.000008474 -0.000002737 -0.000000864 8 6 0.000003271 0.000004296 0.000010829 9 1 0.000003631 -0.000000488 0.000002955 10 1 -0.000011918 -0.000004410 0.000005627 11 1 -0.000004864 -0.000009059 0.000021483 12 8 -0.000002444 -0.000007232 0.000004342 13 1 -0.000010624 -0.000003124 -0.000012222 14 1 0.000004030 0.000012421 -0.000005783 15 1 0.000007562 0.000014696 0.000003871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000896041 RMS 0.000328618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001165997 RMS 0.000214032 Search for a local minimum. Step number 4 out of a maximum of 75 on scan point 38 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.42D-07 DEPred=-6.42D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.85D-02 DXMaxT set to 5.28D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00274 0.01268 0.01701 0.01762 0.02073 Eigenvalues --- 0.02425 0.02668 0.02811 0.03523 0.03770 Eigenvalues --- 0.04251 0.10996 0.12132 0.13257 0.13701 Eigenvalues --- 0.15913 0.15992 0.19385 0.21565 0.22031 Eigenvalues --- 0.23671 0.24833 0.26228 0.31805 0.34224 Eigenvalues --- 0.34974 0.35279 0.35388 0.35972 0.42013 Eigenvalues --- 0.44487 0.46128 0.46480 0.48183 0.49639 Eigenvalues --- 0.50939 0.57706 0.901611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.00858527D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36179 -0.43705 0.07526 Iteration 1 RMS(Cart)= 0.00061250 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59425 0.00002 -0.00014 -0.00001 -0.00015 2.59410 R2 1.91093 0.00001 -0.00003 -0.00001 -0.00004 1.91089 R3 1.90565 0.00001 -0.00004 -0.00001 -0.00004 1.90560 R4 2.84244 -0.00001 0.00004 -0.00007 -0.00002 2.84241 R5 2.31421 0.00000 0.00003 -0.00001 0.00002 2.31423 R6 2.65287 0.00000 0.00000 0.00000 0.00000 2.65287 R7 2.64435 0.00000 0.00001 -0.00002 -0.00001 2.64434 R8 2.52438 0.00000 0.00000 0.00000 -0.00001 2.52437 R9 2.05285 0.00000 -0.00001 0.00001 0.00000 2.05285 R10 2.63664 0.00001 0.00001 0.00001 0.00002 2.63666 R11 2.63157 -0.00001 -0.00001 0.00000 -0.00001 2.63156 R12 2.05183 0.00000 0.00000 -0.00001 0.00000 2.05182 R13 2.53131 -0.00001 -0.00002 0.00000 -0.00003 2.53128 R14 2.05762 0.00000 0.00000 0.00000 0.00000 2.05762 R15 2.05403 0.00000 0.00001 0.00000 0.00001 2.05404 A1 2.01352 0.00000 0.00049 0.00002 0.00051 2.01403 A2 2.13010 0.00001 0.00061 0.00012 0.00073 2.13083 A3 2.03526 0.00000 0.00051 0.00008 0.00059 2.03585 A4 2.04429 0.00001 0.00000 0.00005 0.00005 2.04434 A5 2.11865 0.00004 -0.00003 0.00005 0.00002 2.11867 A6 2.11916 -0.00002 0.00003 -0.00010 -0.00006 2.11910 A7 2.04483 0.00000 -0.00001 -0.00004 -0.00005 2.04478 A8 2.18953 0.00000 0.00003 0.00002 0.00005 2.18958 A9 2.04864 0.00001 -0.00001 0.00001 0.00001 2.04864 A10 2.16825 0.00000 -0.00001 0.00001 0.00000 2.16825 A11 2.06987 0.00000 0.00000 -0.00004 -0.00004 2.06983 A12 2.04507 0.00001 0.00001 0.00003 0.00004 2.04511 A13 2.06754 0.00000 -0.00002 0.00003 0.00000 2.06754 A14 2.10307 0.00000 0.00000 -0.00001 -0.00002 2.10306 A15 2.11257 0.00000 0.00002 -0.00001 0.00001 2.11258 A16 2.15720 0.00000 0.00001 -0.00001 -0.00001 2.15719 A17 2.10026 0.00000 -0.00001 0.00000 -0.00001 2.10025 A18 2.02572 0.00000 0.00001 0.00001 0.00002 2.02573 A19 2.04576 0.00000 0.00001 -0.00001 0.00001 2.04577 A20 2.07889 -0.00001 0.00002 -0.00002 -0.00001 2.07889 A21 2.12518 0.00000 -0.00002 0.00003 0.00000 2.12518 A22 2.07907 0.00001 0.00001 0.00000 0.00000 2.07908 D1 -3.00674 0.00031 -0.00079 -0.00027 -0.00106 -3.00780 D2 0.18407 -0.00033 -0.00098 -0.00034 -0.00133 0.18274 D3 -0.35662 0.00032 0.00287 0.00025 0.00312 -0.35350 D4 2.83419 -0.00031 0.00268 0.00017 0.00285 2.83704 D5 -3.05432 -0.00117 0.00000 0.00000 0.00000 -3.05433 D6 0.06601 -0.00075 0.00030 -0.00017 0.00013 0.06614 D7 0.03804 -0.00053 0.00019 0.00008 0.00027 0.03830 D8 -3.12482 -0.00011 0.00049 -0.00009 0.00040 -3.12442 D9 3.13389 0.00019 0.00013 -0.00017 -0.00004 3.13385 D10 -0.00885 0.00021 0.00013 -0.00015 -0.00002 -0.00887 D11 0.01180 -0.00019 -0.00015 -0.00001 -0.00016 0.01164 D12 -3.13094 -0.00017 -0.00015 0.00000 -0.00015 -3.13109 D13 -3.13421 -0.00023 -0.00012 0.00017 0.00005 -3.13416 D14 -0.00221 -0.00025 0.00015 0.00012 0.00027 -0.00194 D15 -0.01392 0.00019 0.00018 0.00000 0.00018 -0.01373 D16 3.11808 0.00017 0.00045 -0.00005 0.00040 3.11848 D17 -0.00189 0.00008 0.00002 0.00001 0.00003 -0.00186 D18 3.14084 0.00005 0.00002 0.00000 0.00001 3.14085 D19 0.00330 -0.00005 -0.00005 -0.00001 -0.00006 0.00323 D20 3.14123 0.00001 0.00003 -0.00001 0.00002 3.14125 D21 -3.13381 -0.00007 -0.00011 0.00002 -0.00009 -3.13390 D22 0.00412 -0.00001 -0.00003 0.00002 0.00000 0.00412 D23 0.00705 -0.00008 -0.00009 0.00001 -0.00008 0.00697 D24 -3.12520 -0.00006 -0.00035 0.00006 -0.00029 -3.12550 D25 -3.13905 -0.00005 -0.00003 -0.00002 -0.00005 -3.13911 D26 0.01188 -0.00003 -0.00030 0.00003 -0.00027 0.01161 D27 -0.00593 0.00005 0.00008 0.00000 0.00009 -0.00584 D28 3.13918 -0.00001 0.00001 0.00000 0.00001 3.13919 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002482 0.001800 NO RMS Displacement 0.000612 0.001200 YES Predicted change in Energy=-3.594747D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.688320 -0.393249 0.974072 2 6 0 0.463849 0.321095 0.758141 3 6 0 1.548424 0.202962 1.793601 4 6 0 2.681895 1.014857 1.629780 5 6 0 2.588748 -0.628370 3.798600 6 6 0 3.666706 0.215420 3.528825 7 7 0 3.722466 1.030468 2.467296 8 6 0 1.510560 -0.630124 2.917277 9 1 0 0.658463 -1.272138 3.125140 10 1 0 -1.349078 -0.392249 0.208615 11 1 0 -0.718300 -1.186193 1.596338 12 8 0 0.582462 1.063345 -0.208679 13 1 0 2.727449 1.676607 0.769483 14 1 0 4.525502 0.241498 4.197687 15 1 0 2.593349 -1.263930 4.678916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.372737 0.000000 3 C 2.455631 1.504140 0.000000 4 C 3.710939 2.482093 1.403840 0.000000 5 C 4.332715 3.828978 2.406950 2.722618 0.000000 6 C 5.085617 4.236290 2.738298 2.283708 1.395261 7 N 4.869468 3.747400 2.421794 1.335839 2.410275 8 C 2.944016 2.581141 1.399326 2.394918 1.392559 9 H 2.685771 2.859887 2.177372 3.400106 2.143358 10 H 1.011201 2.024239 3.355887 4.499822 5.333875 11 H 1.008402 2.090925 2.665840 4.050563 4.012192 12 O 2.266154 1.224640 2.383792 2.791039 4.790132 13 H 3.999205 2.638451 2.147218 1.086324 3.808898 14 H 6.162673 5.322954 3.826762 3.254400 2.160314 15 H 5.025267 4.734929 3.401277 3.807616 1.085778 6 7 8 9 10 6 C 0.000000 7 N 1.339498 0.000000 8 C 2.395392 2.802244 0.000000 9 H 3.380136 3.888813 1.086949 0.000000 10 H 6.045755 5.731171 3.946006 3.648362 0.000000 11 H 4.992725 5.039102 2.649889 2.059150 1.718722 12 O 4.919398 4.125718 3.674344 4.071192 2.454330 13 H 3.260558 2.071262 3.378586 4.304058 4.605736 14 H 1.088847 2.064363 3.389550 4.288991 7.129167 15 H 2.159463 3.380891 2.162756 2.481546 6.023799 11 12 13 14 15 11 H 0.000000 12 O 3.163936 0.000000 13 H 4.555491 2.435951 0.000000 14 H 6.025179 5.969846 4.128574 0.000000 15 H 4.524969 5.774812 4.893711 2.496219 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8954404 1.2305360 0.9355853 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0368192487 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.29D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.000569 -0.000415 -0.000486 Rot= 1.000000 -0.000005 0.000048 -0.000047 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.984470093 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000425510 -0.000863166 -0.000540266 2 6 -0.000402823 0.000874742 0.000525212 3 6 -0.000493204 0.000742849 0.000597566 4 6 0.000467580 -0.000769421 -0.000584339 5 6 0.000001995 0.000006452 0.000000761 6 6 0.000003342 0.000011020 -0.000005727 7 7 -0.000002377 0.000004298 -0.000007321 8 6 0.000004729 0.000002116 0.000004831 9 1 0.000005326 0.000001604 0.000008230 10 1 -0.000003452 -0.000012938 0.000008490 11 1 0.000001086 -0.000007120 0.000007919 12 8 -0.000010373 -0.000012760 -0.000004880 13 1 -0.000007659 -0.000002904 -0.000008223 14 1 0.000002644 0.000013664 -0.000006119 15 1 0.000007675 0.000011564 0.000003867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874742 RMS 0.000324113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001156994 RMS 0.000212319 Search for a local minimum. Step number 5 out of a maximum of 75 on scan point 38 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.03D-08 DEPred=-3.59D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 4.76D-03 DXMaxT set to 5.28D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00251 0.01193 0.01647 0.01764 0.02071 Eigenvalues --- 0.02425 0.02665 0.02813 0.03523 0.03771 Eigenvalues --- 0.04247 0.11000 0.12128 0.13309 0.13693 Eigenvalues --- 0.15905 0.15974 0.19420 0.21607 0.22057 Eigenvalues --- 0.23644 0.24844 0.26323 0.31802 0.34323 Eigenvalues --- 0.34988 0.35291 0.35377 0.36037 0.42161 Eigenvalues --- 0.44520 0.46121 0.46492 0.48268 0.49632 Eigenvalues --- 0.50920 0.57705 0.901741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-9.29331984D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97518 0.07656 -0.07383 0.02208 Iteration 1 RMS(Cart)= 0.00002580 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59410 0.00000 0.00000 0.00000 -0.00001 2.59409 R2 1.91089 0.00000 0.00000 0.00000 0.00000 1.91089 R3 1.90560 0.00000 0.00000 0.00000 0.00000 1.90560 R4 2.84241 0.00000 0.00001 0.00000 0.00001 2.84242 R5 2.31423 0.00000 0.00000 0.00000 0.00000 2.31424 R6 2.65287 0.00000 0.00000 0.00000 0.00000 2.65287 R7 2.64434 0.00000 0.00000 0.00000 0.00001 2.64435 R8 2.52437 0.00000 0.00000 0.00000 0.00000 2.52437 R9 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R10 2.63666 0.00000 0.00000 0.00000 0.00000 2.63667 R11 2.63156 0.00000 0.00000 0.00000 0.00000 2.63155 R12 2.05182 0.00000 0.00000 0.00000 0.00000 2.05182 R13 2.53128 0.00000 0.00000 0.00000 0.00000 2.53128 R14 2.05762 0.00000 0.00000 0.00000 0.00000 2.05762 R15 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 A1 2.01403 0.00000 0.00002 0.00001 0.00003 2.01406 A2 2.13083 0.00000 0.00003 0.00001 0.00004 2.13087 A3 2.03585 0.00000 0.00002 0.00001 0.00003 2.03587 A4 2.04434 0.00001 0.00000 -0.00001 -0.00001 2.04433 A5 2.11867 0.00002 -0.00001 0.00000 -0.00002 2.11866 A6 2.11910 0.00000 0.00001 0.00002 0.00003 2.11913 A7 2.04478 0.00000 0.00000 0.00000 0.00000 2.04477 A8 2.18958 0.00000 0.00000 0.00000 0.00001 2.18959 A9 2.04864 0.00001 0.00000 0.00000 0.00000 2.04864 A10 2.16825 0.00000 0.00000 0.00000 0.00000 2.16825 A11 2.06983 0.00000 0.00000 -0.00001 -0.00001 2.06982 A12 2.04511 0.00000 0.00000 0.00001 0.00001 2.04512 A13 2.06754 0.00000 0.00000 0.00000 0.00000 2.06754 A14 2.10306 0.00000 0.00000 0.00000 0.00000 2.10305 A15 2.11258 0.00000 0.00000 0.00000 0.00001 2.11258 A16 2.15719 0.00000 0.00000 0.00000 0.00000 2.15720 A17 2.10025 0.00000 0.00000 0.00000 -0.00001 2.10025 A18 2.02573 0.00000 0.00000 0.00000 0.00000 2.02574 A19 2.04577 0.00000 0.00000 0.00000 0.00000 2.04578 A20 2.07889 0.00000 0.00000 0.00000 0.00000 2.07889 A21 2.12518 0.00000 0.00000 0.00001 0.00001 2.12519 A22 2.07908 0.00000 0.00000 -0.00001 -0.00001 2.07907 D1 -3.00780 0.00031 -0.00009 -0.00003 -0.00012 -3.00792 D2 0.18274 -0.00032 -0.00006 -0.00008 -0.00014 0.18260 D3 -0.35350 0.00032 0.00009 0.00003 0.00011 -0.35339 D4 2.83704 -0.00032 0.00011 -0.00002 0.00009 2.83713 D5 -3.05433 -0.00116 0.00000 0.00000 0.00000 -3.05433 D6 0.06614 -0.00074 -0.00001 -0.00001 -0.00002 0.06612 D7 0.03830 -0.00052 -0.00002 0.00004 0.00002 0.03832 D8 -3.12442 -0.00011 -0.00004 0.00004 0.00000 -3.12442 D9 3.13385 0.00019 0.00000 0.00001 0.00001 3.13386 D10 -0.00887 0.00021 0.00000 0.00001 0.00001 -0.00887 D11 0.01164 -0.00019 0.00001 0.00001 0.00002 0.01166 D12 -3.13109 -0.00016 0.00001 0.00002 0.00003 -3.13106 D13 -3.13416 -0.00023 0.00001 0.00000 0.00001 -3.13415 D14 -0.00194 -0.00025 0.00002 -0.00002 0.00000 -0.00194 D15 -0.01373 0.00018 -0.00001 -0.00001 -0.00001 -0.01375 D16 3.11848 0.00016 0.00000 -0.00002 -0.00002 3.11847 D17 -0.00186 0.00008 -0.00001 -0.00001 -0.00002 -0.00187 D18 3.14085 0.00005 0.00000 -0.00001 -0.00002 3.14084 D19 0.00323 -0.00004 0.00000 0.00001 0.00001 0.00325 D20 3.14125 0.00001 0.00000 0.00000 0.00000 3.14125 D21 -3.13390 -0.00007 0.00000 0.00002 0.00002 -3.13388 D22 0.00412 -0.00001 0.00000 0.00001 0.00001 0.00413 D23 0.00697 -0.00008 0.00000 0.00000 0.00000 0.00697 D24 -3.12550 -0.00006 -0.00001 0.00001 0.00000 -3.12550 D25 -3.13911 -0.00005 0.00000 -0.00001 -0.00001 -3.13912 D26 0.01161 -0.00003 -0.00001 0.00000 -0.00001 0.01160 D27 -0.00584 0.00005 0.00000 0.00000 0.00000 -0.00585 D28 3.13919 -0.00001 0.00000 0.00000 0.00000 3.13919 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000075 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-1.425589D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3727 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0112 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0084 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5041 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2246 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4038 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3993 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3358 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3953 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3926 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0858 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3395 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,10) 115.3952 -DE/DX = 0.0 ! ! A2 A(2,1,11) 122.0875 -DE/DX = 0.0 ! ! A3 A(10,1,11) 116.6455 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.1322 -DE/DX = 0.0 ! ! A5 A(1,2,12) 121.3911 -DE/DX = 0.0 ! ! A6 A(3,2,12) 121.4156 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1572 -DE/DX = 0.0 ! ! A8 A(2,3,8) 125.4538 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.3786 -DE/DX = 0.0 ! ! A10 A(3,4,7) 124.2314 -DE/DX = 0.0 ! ! A11 A(3,4,13) 118.5924 -DE/DX = 0.0 ! ! A12 A(7,4,13) 117.1761 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.4614 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.4962 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.0418 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.5981 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.3357 -DE/DX = 0.0 ! ! A18 A(7,6,14) 116.0659 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.2141 -DE/DX = 0.0 ! ! A20 A(3,8,5) 119.1115 -DE/DX = 0.0 ! ! A21 A(3,8,9) 121.7641 -DE/DX = 0.0 ! ! A22 A(5,8,9) 119.1223 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -172.3343 -DE/DX = 0.0003 ! ! D2 D(10,1,2,12) 10.4704 -DE/DX = -0.0003 ! ! D3 D(11,1,2,3) -20.2542 -DE/DX = 0.0003 ! ! D4 D(11,1,2,12) 162.5505 -DE/DX = -0.0003 ! ! D5 D(1,2,3,4) -175.0 -DE/DX = -0.0012 ! ! D6 D(1,2,3,8) 3.7895 -DE/DX = -0.0007 ! ! D7 D(12,2,3,4) 2.1946 -DE/DX = -0.0005 ! ! D8 D(12,2,3,8) -179.0159 -DE/DX = -0.0001 ! ! D9 D(2,3,4,7) 179.5563 -DE/DX = 0.0002 ! ! D10 D(2,3,4,13) -0.5085 -DE/DX = 0.0002 ! ! D11 D(8,3,4,7) 0.6667 -DE/DX = -0.0002 ! ! D12 D(8,3,4,13) -179.398 -DE/DX = -0.0002 ! ! D13 D(2,3,8,5) -179.574 -DE/DX = -0.0002 ! ! D14 D(2,3,8,9) -0.1111 -DE/DX = -0.0003 ! ! D15 D(4,3,8,5) -0.7869 -DE/DX = 0.0002 ! ! D16 D(4,3,8,9) 178.6759 -DE/DX = 0.0002 ! ! D17 D(3,4,7,6) -0.1063 -DE/DX = 0.0001 ! ! D18 D(13,4,7,6) 179.9576 -DE/DX = 0.0 ! ! D19 D(8,5,6,7) 0.1853 -DE/DX = 0.0 ! ! D20 D(8,5,6,14) 179.9803 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) -179.5591 -DE/DX = -0.0001 ! ! D22 D(15,5,6,14) 0.2359 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) 0.3994 -DE/DX = -0.0001 ! ! D24 D(6,5,8,9) -179.0778 -DE/DX = -0.0001 ! ! D25 D(15,5,8,3) -179.8576 -DE/DX = -0.0001 ! ! D26 D(15,5,8,9) 0.6652 -DE/DX = 0.0 ! ! D27 D(5,6,7,4) -0.3348 -DE/DX = 0.0 ! ! D28 D(14,6,7,4) 179.8621 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01460488 RMS(Int)= 0.00797704 Iteration 2 RMS(Cart)= 0.00019061 RMS(Int)= 0.00797622 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00797622 Iteration 1 RMS(Cart)= 0.00793413 RMS(Int)= 0.00432998 Iteration 2 RMS(Cart)= 0.00430990 RMS(Int)= 0.00483697 Iteration 3 RMS(Cart)= 0.00233995 RMS(Int)= 0.00546046 Iteration 4 RMS(Cart)= 0.00127000 RMS(Int)= 0.00586933 Iteration 5 RMS(Cart)= 0.00068916 RMS(Int)= 0.00610743 Iteration 6 RMS(Cart)= 0.00037393 RMS(Int)= 0.00624079 Iteration 7 RMS(Cart)= 0.00020288 RMS(Int)= 0.00631429 Iteration 8 RMS(Cart)= 0.00011007 RMS(Int)= 0.00635449 Iteration 9 RMS(Cart)= 0.00005972 RMS(Int)= 0.00637639 Iteration 10 RMS(Cart)= 0.00003240 RMS(Int)= 0.00638830 Iteration 11 RMS(Cart)= 0.00001758 RMS(Int)= 0.00639477 Iteration 12 RMS(Cart)= 0.00000954 RMS(Int)= 0.00639828 Iteration 13 RMS(Cart)= 0.00000517 RMS(Int)= 0.00640018 Iteration 14 RMS(Cart)= 0.00000281 RMS(Int)= 0.00640122 Iteration 15 RMS(Cart)= 0.00000152 RMS(Int)= 0.00640178 Iteration 16 RMS(Cart)= 0.00000083 RMS(Int)= 0.00640208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.696190 -0.368667 0.987691 2 6 0 0.480945 0.292081 0.737541 3 6 0 1.564502 0.176485 1.774358 4 6 0 2.680372 1.016460 1.631427 5 6 0 2.593624 -0.635463 3.793509 6 6 0 3.659234 0.228130 3.538131 7 7 0 3.710694 1.049085 2.481070 8 6 0 1.525946 -0.654552 2.899665 9 1 0 0.681471 -1.309376 3.098541 10 1 0 -1.369003 -0.356976 0.232879 11 1 0 -0.748762 -1.145708 1.628322 12 8 0 0.602360 1.025756 -0.235462 13 1 0 2.720970 1.685744 0.776722 14 1 0 4.509347 0.268631 4.217314 15 1 0 2.598667 -1.271631 4.673384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.372883 0.000000 3 C 2.454947 1.504144 0.000000 4 C 3.705961 2.482184 1.403978 0.000000 5 C 4.332051 3.829189 2.407347 2.722311 0.000000 6 C 5.082385 4.236617 2.738881 2.283672 1.395183 7 N 4.864240 3.747564 2.422192 1.335860 2.409989 8 C 2.945380 2.581264 1.399438 2.394454 1.392572 9 H 2.690460 2.859930 2.177381 3.399639 2.143238 10 H 1.011215 2.024417 3.356515 4.498855 5.334609 11 H 1.008448 2.091150 2.668466 4.053880 4.014962 12 O 2.264233 1.224645 2.384608 2.793474 4.791387 13 H 3.992755 2.638474 2.147221 1.086328 3.808572 14 H 6.159077 5.323288 3.827354 3.254414 2.160322 15 H 5.025511 4.735061 3.401601 3.807301 1.085779 6 7 8 9 10 6 C 0.000000 7 N 1.339401 0.000000 8 C 2.395346 2.801915 0.000000 9 H 3.379976 3.888420 1.086961 0.000000 10 H 6.045677 5.730157 3.947281 3.650141 0.000000 11 H 4.996522 5.042920 2.651762 2.057643 1.718738 12 O 4.921453 4.128176 3.674979 4.071202 2.453072 13 H 3.260423 2.071157 3.378158 4.303620 4.603949 14 H 1.088862 2.064339 3.389564 4.288869 7.128962 15 H 2.159371 3.380617 2.162775 2.481370 6.024706 11 12 13 14 15 11 H 0.000000 12 O 3.164567 0.000000 13 H 4.558660 2.438977 0.000000 14 H 6.029174 5.972018 4.128459 0.000000 15 H 4.526979 5.775812 4.893363 2.496218 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8960017 1.2299100 0.9360889 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0328040508 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.30D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.019974 -0.029374 -0.017442 Rot= 0.999996 0.001974 0.001677 -0.000638 Ang= 0.31 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.984118822 A.U. after 13 cycles NFock= 13 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001029702 -0.002462221 -0.001090655 2 6 -0.002733019 0.005080031 0.002862881 3 6 -0.000684170 0.001225530 0.001279884 4 6 0.000949224 -0.001558109 -0.001357476 5 6 -0.000099389 0.000015971 0.000042902 6 6 0.000005256 0.000076889 0.000044023 7 7 -0.000145959 0.000166228 0.000054152 8 6 0.000209812 -0.000385333 -0.000361368 9 1 0.000198678 -0.000361654 -0.000188647 10 1 0.000005561 -0.000077846 -0.000048764 11 1 -0.000115911 -0.000078955 0.000002282 12 8 0.001345901 -0.001580111 -0.001140741 13 1 0.000009931 -0.000029067 -0.000048081 14 1 0.000037940 -0.000058218 -0.000063597 15 1 -0.000013556 0.000026867 0.000013205 ------------------------------------------------------------------- Cartesian Forces: Max 0.005080031 RMS 0.001200145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002529264 RMS 0.000586139 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 39 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00251 0.01193 0.01647 0.01763 0.02071 Eigenvalues --- 0.02425 0.02665 0.02813 0.03523 0.03772 Eigenvalues --- 0.04250 0.11000 0.12126 0.13309 0.13692 Eigenvalues --- 0.15905 0.15974 0.19410 0.21582 0.22053 Eigenvalues --- 0.23616 0.24839 0.26318 0.31800 0.34305 Eigenvalues --- 0.34987 0.35290 0.35374 0.36029 0.42149 Eigenvalues --- 0.44516 0.46120 0.46488 0.48269 0.49634 Eigenvalues --- 0.50920 0.57706 0.901761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.12670823D-04 EMin= 2.50704650D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04436581 RMS(Int)= 0.00276842 Iteration 2 RMS(Cart)= 0.00260853 RMS(Int)= 0.00068856 Iteration 3 RMS(Cart)= 0.00000936 RMS(Int)= 0.00068852 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068852 Iteration 1 RMS(Cart)= 0.00000544 RMS(Int)= 0.00000297 Iteration 2 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000332 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000374 Iteration 4 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59437 0.00025 0.00000 -0.00740 -0.00740 2.58697 R2 1.91092 0.00003 0.00000 -0.00168 -0.00168 1.90924 R3 1.90569 0.00006 0.00000 -0.00241 -0.00241 1.90328 R4 2.84242 0.00001 0.00000 0.00145 0.00145 2.84387 R5 2.31424 0.00010 0.00000 0.00098 0.00098 2.31523 R6 2.65313 -0.00011 0.00000 -0.00019 -0.00016 2.65298 R7 2.64455 -0.00006 0.00000 -0.00040 -0.00037 2.64419 R8 2.52441 -0.00006 0.00000 -0.00009 -0.00010 2.52431 R9 2.05286 0.00002 0.00000 -0.00010 -0.00010 2.05276 R10 2.63651 0.00008 0.00000 0.00029 0.00025 2.63677 R11 2.63158 -0.00005 0.00000 -0.00006 -0.00005 2.63153 R12 2.05182 0.00000 0.00000 -0.00002 -0.00002 2.05181 R13 2.53110 0.00006 0.00000 -0.00033 -0.00036 2.53074 R14 2.05765 -0.00001 0.00000 -0.00002 -0.00002 2.05763 R15 2.05406 0.00003 0.00000 0.00057 0.00057 2.05463 A1 2.01409 -0.00008 0.00000 0.01714 0.01411 2.02820 A2 2.13092 0.00016 0.00000 0.02555 0.02254 2.15347 A3 2.03578 -0.00009 0.00000 0.01790 0.01470 2.05048 A4 2.04326 0.00020 0.00000 0.00442 0.00386 2.04713 A5 2.11543 0.00067 0.00000 0.00302 0.00247 2.11790 A6 2.12033 -0.00063 0.00000 -0.00217 -0.00273 2.11759 A7 2.04474 -0.00023 0.00000 -0.00325 -0.00368 2.04106 A8 2.18961 0.00008 0.00000 0.00517 0.00474 2.19435 A9 2.04771 0.00020 0.00000 0.00036 0.00006 2.04777 A10 2.16865 -0.00008 0.00000 0.00000 0.00004 2.16869 A11 2.06963 0.00003 0.00000 -0.00088 -0.00090 2.06872 A12 2.04490 0.00005 0.00000 0.00089 0.00087 2.04577 A13 2.06756 -0.00003 0.00000 -0.00008 -0.00010 2.06746 A14 2.10302 0.00002 0.00000 -0.00010 -0.00010 2.10292 A15 2.11259 0.00000 0.00000 0.00022 0.00021 2.11280 A16 2.15699 0.00003 0.00000 -0.00007 -0.00013 2.15686 A17 2.10036 -0.00001 0.00000 -0.00025 -0.00024 2.10012 A18 2.02581 -0.00001 0.00000 0.00038 0.00039 2.02620 A19 2.04581 -0.00001 0.00000 0.00025 0.00021 2.04602 A20 2.07930 -0.00009 0.00000 0.00024 0.00026 2.07956 A21 2.12501 0.00009 0.00000 0.00275 0.00268 2.12770 A22 2.07885 0.00000 0.00000 -0.00288 -0.00294 2.07590 D1 -3.03170 0.00146 0.00000 0.01137 0.01097 -3.02073 D2 0.20640 -0.00136 0.00000 -0.04947 -0.04999 0.15642 D3 -0.37722 0.00140 0.00000 0.15054 0.15107 -0.22615 D4 2.86088 -0.00141 0.00000 0.08971 0.09011 2.95099 D5 -2.96706 -0.00253 0.00000 0.00000 0.00001 -2.96706 D6 0.12216 -0.00148 0.00000 0.05329 0.05332 0.17548 D7 0.07773 0.00037 0.00000 0.06133 0.06126 0.13899 D8 -3.11624 0.00142 0.00000 0.11462 0.11458 -3.00166 D9 3.11970 0.00032 0.00000 0.02038 0.02026 3.13996 D10 -0.02503 0.00050 0.00000 0.02389 0.02380 -0.00123 D11 0.02612 -0.00064 0.00000 -0.02864 -0.02862 -0.00250 D12 -3.11861 -0.00047 0.00000 -0.02512 -0.02508 3.13949 D13 -3.11673 -0.00047 0.00000 -0.02702 -0.02714 3.13931 D14 0.01696 -0.00037 0.00000 -0.01086 -0.01093 0.00603 D15 -0.02759 0.00057 0.00000 0.02625 0.02626 -0.00133 D16 3.10610 0.00067 0.00000 0.04241 0.04247 -3.13461 D17 -0.00762 0.00029 0.00000 0.01171 0.01169 0.00406 D18 3.13707 0.00012 0.00000 0.00824 0.00819 -3.13792 D19 0.00665 -0.00016 0.00000 -0.00843 -0.00841 -0.00176 D20 3.14055 0.00008 0.00000 0.00063 0.00065 3.14119 D21 -3.12865 -0.00026 0.00000 -0.01524 -0.01524 3.13930 D22 0.00525 -0.00002 0.00000 -0.00618 -0.00619 -0.00093 D23 0.01269 -0.00021 0.00000 -0.00937 -0.00939 0.00330 D24 -3.12122 -0.00031 0.00000 -0.02512 -0.02514 3.13683 D25 -3.13524 -0.00011 0.00000 -0.00251 -0.00252 -3.13775 D26 0.01404 -0.00020 0.00000 -0.01827 -0.01827 -0.00422 D27 -0.00936 0.00012 0.00000 0.00749 0.00750 -0.00186 D28 3.13963 -0.00011 0.00000 -0.00121 -0.00121 3.13842 Item Value Threshold Converged? Maximum Force 0.001654 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.187591 0.001800 NO RMS Displacement 0.044680 0.001200 NO Predicted change in Energy=-2.190642D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.695437 -0.364165 0.972949 2 6 0 0.483086 0.290312 0.734591 3 6 0 1.552999 0.190777 1.788219 4 6 0 2.668056 1.031462 1.643948 5 6 0 2.601991 -0.646095 3.786853 6 6 0 3.656208 0.234645 3.542240 7 7 0 3.699232 1.065030 2.492437 8 6 0 1.532793 -0.665254 2.894874 9 1 0 0.709195 -1.351706 3.075465 10 1 0 -1.359984 -0.377885 0.212064 11 1 0 -0.812339 -1.046440 1.704541 12 8 0 0.646173 0.961180 -0.277519 13 1 0 2.704842 1.702609 0.790604 14 1 0 4.507370 0.275144 4.220088 15 1 0 2.619991 -1.299614 4.653736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.368967 0.000000 3 C 2.455217 1.504910 0.000000 4 C 3.702850 2.479986 1.403894 0.000000 5 C 4.344027 3.831830 2.407338 2.722243 0.000000 6 C 5.088874 4.237298 2.738978 2.283610 1.395318 7 N 4.864623 3.746172 2.422098 1.335808 2.409855 8 C 2.957948 2.584920 1.399243 2.394260 1.392544 9 H 2.714554 2.868282 2.179051 3.400863 2.141644 10 H 1.010326 2.028899 3.360523 4.501296 5.343061 11 H 1.007170 2.099007 2.670679 4.053948 4.019197 12 O 2.262770 1.225165 2.383932 2.790159 4.788286 13 H 3.983303 2.633234 2.146536 1.086273 3.808478 14 H 6.166184 5.323888 3.827455 3.254472 2.160288 15 H 5.041361 4.738557 3.401606 3.807237 1.085770 6 7 8 9 10 6 C 0.000000 7 N 1.339208 0.000000 8 C 2.395368 2.801659 0.000000 9 H 3.379241 3.888555 1.087265 0.000000 10 H 6.052062 5.733915 3.955782 3.664546 0.000000 11 H 4.998622 5.043149 2.657412 2.070673 1.724636 12 O 4.917187 4.123664 3.673616 4.073809 2.461190 13 H 3.260601 2.071606 3.377636 4.304886 4.602823 14 H 1.088850 2.064410 3.389491 4.287533 7.135584 15 H 2.159426 3.380462 2.162871 2.478870 6.034753 11 12 13 14 15 11 H 0.000000 12 O 3.175902 0.000000 13 H 4.556656 2.434897 0.000000 14 H 6.031075 5.967240 4.128937 0.000000 15 H 4.532409 5.772731 4.893295 2.496020 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8984749 1.2282184 0.9363262 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0209788476 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.28D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.027775 -0.034876 -0.023307 Rot= 0.999991 0.003046 0.002934 -0.000746 Ang= 0.49 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.984342035 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000116995 -0.000939156 -0.000421587 2 6 0.000363821 0.000494743 0.000039792 3 6 -0.000139196 0.000452907 0.000138215 4 6 0.000180089 -0.000311262 -0.000140056 5 6 0.000226766 0.000214908 -0.000030093 6 6 -0.000085926 -0.000197205 0.000156388 7 7 0.000051125 0.000168320 -0.000176795 8 6 -0.000341226 -0.000252484 0.000040286 9 1 -0.000208408 0.000093889 -0.000303792 10 1 -0.000191796 0.000117535 -0.000035440 11 1 0.000137008 0.000037109 0.000594053 12 8 0.000035749 0.000066502 0.000181732 13 1 0.000091081 0.000031267 -0.000007369 14 1 0.000011102 0.000047682 -0.000009900 15 1 -0.000013195 -0.000024755 -0.000025435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939156 RMS 0.000252955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001010484 RMS 0.000270456 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 39 out of 73 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= -2.23D-04 DEPred=-2.19D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 8.8882D-01 7.4576D-01 Trust test= 1.02D+00 RLast= 2.49D-01 DXMaxT set to 7.46D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00201 0.01301 0.01657 0.01762 0.02089 Eigenvalues --- 0.02426 0.02671 0.02813 0.03523 0.03774 Eigenvalues --- 0.04364 0.10998 0.12146 0.13377 0.13704 Eigenvalues --- 0.15906 0.15988 0.19441 0.21577 0.22058 Eigenvalues --- 0.23765 0.24959 0.26616 0.31989 0.34437 Eigenvalues --- 0.34987 0.35290 0.35383 0.36196 0.42173 Eigenvalues --- 0.44528 0.46127 0.46525 0.48429 0.49636 Eigenvalues --- 0.50961 0.57707 0.901721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.48661914D-05 EMin= 2.00791466D-03 Quartic linear search produced a step of 0.11605. Iteration 1 RMS(Cart)= 0.02076680 RMS(Int)= 0.00109964 Iteration 2 RMS(Cart)= 0.00086966 RMS(Int)= 0.00056888 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00056887 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58697 0.00054 -0.00086 -0.00313 -0.00399 2.58298 R2 1.90924 0.00015 -0.00019 -0.00110 -0.00130 1.90794 R3 1.90328 0.00038 -0.00028 -0.00097 -0.00125 1.90203 R4 2.84387 -0.00042 0.00017 -0.00023 -0.00006 2.84380 R5 2.31523 -0.00011 0.00011 0.00033 0.00044 2.31567 R6 2.65298 0.00006 -0.00002 -0.00005 -0.00007 2.65291 R7 2.64419 -0.00027 -0.00004 0.00009 0.00005 2.64424 R8 2.52431 -0.00002 -0.00001 -0.00004 -0.00005 2.52426 R9 2.05276 0.00003 -0.00001 0.00011 0.00010 2.05286 R10 2.63677 -0.00001 0.00003 -0.00001 0.00001 2.63678 R11 2.63153 0.00011 -0.00001 0.00004 0.00004 2.63156 R12 2.05181 0.00000 0.00000 0.00004 0.00004 2.05184 R13 2.53074 0.00023 -0.00004 0.00018 0.00013 2.53087 R14 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R15 2.05463 0.00005 0.00007 0.00003 0.00010 2.05473 A1 2.02820 0.00026 0.00164 0.01097 0.00999 2.03819 A2 2.15347 -0.00037 0.00262 0.01017 0.01018 2.16365 A3 2.05048 0.00021 0.00171 0.01107 0.01010 2.06059 A4 2.04713 -0.00087 0.00045 -0.00158 -0.00123 2.04590 A5 2.11790 0.00057 0.00029 0.00132 0.00151 2.11941 A6 2.11759 0.00031 -0.00032 0.00053 0.00011 2.11771 A7 2.04106 0.00074 -0.00043 0.00159 0.00110 2.04216 A8 2.19435 -0.00101 0.00055 -0.00202 -0.00154 2.19281 A9 2.04777 0.00027 0.00001 0.00042 0.00038 2.04815 A10 2.16869 -0.00011 0.00000 -0.00030 -0.00030 2.16839 A11 2.06872 0.00015 -0.00010 0.00018 0.00007 2.06880 A12 2.04577 -0.00004 0.00010 0.00012 0.00022 2.04599 A13 2.06746 0.00002 -0.00001 -0.00007 -0.00008 2.06738 A14 2.10292 0.00003 -0.00001 -0.00010 -0.00011 2.10281 A15 2.11280 -0.00004 0.00002 0.00017 0.00019 2.11299 A16 2.15686 0.00004 -0.00002 0.00016 0.00013 2.15699 A17 2.10012 0.00002 -0.00003 -0.00014 -0.00017 2.09995 A18 2.02620 -0.00005 0.00005 -0.00002 0.00003 2.02623 A19 2.04602 -0.00008 0.00002 0.00002 0.00004 2.04606 A20 2.07956 -0.00013 0.00003 -0.00023 -0.00020 2.07936 A21 2.12770 -0.00033 0.00031 -0.00154 -0.00125 2.12645 A22 2.07590 0.00046 -0.00034 0.00174 0.00139 2.07729 D1 -3.02073 -0.00003 0.00127 -0.02375 -0.02271 -3.04344 D2 0.15642 -0.00020 -0.00580 -0.03241 -0.03847 0.11795 D3 -0.22615 0.00034 0.01753 0.08420 0.10199 -0.12416 D4 2.95099 0.00018 0.01046 0.07554 0.08623 3.03722 D5 -2.96706 -0.00040 0.00000 0.00000 0.00000 -2.96706 D6 0.17548 -0.00024 0.00619 0.00565 0.01184 0.18732 D7 0.13899 -0.00022 0.00711 0.00868 0.01577 0.15477 D8 -3.00166 -0.00007 0.01330 0.01433 0.02761 -2.97404 D9 3.13996 0.00007 0.00235 0.00119 0.00353 -3.13969 D10 -0.00123 0.00007 0.00276 0.00139 0.00415 0.00292 D11 -0.00250 -0.00008 -0.00332 -0.00397 -0.00730 -0.00979 D12 3.13949 -0.00008 -0.00291 -0.00377 -0.00668 3.13281 D13 3.13931 -0.00009 -0.00315 -0.00129 -0.00445 3.13486 D14 0.00603 -0.00009 -0.00127 0.00261 0.00133 0.00736 D15 -0.00133 0.00007 0.00305 0.00437 0.00742 0.00609 D16 -3.13461 0.00007 0.00493 0.00828 0.01321 -3.12141 D17 0.00406 0.00003 0.00136 0.00077 0.00212 0.00619 D18 -3.13792 0.00003 0.00095 0.00057 0.00151 -3.13641 D19 -0.00176 -0.00002 -0.00098 -0.00148 -0.00245 -0.00422 D20 3.14119 -0.00001 0.00007 -0.00001 0.00007 3.14126 D21 3.13930 -0.00004 -0.00177 -0.00304 -0.00481 3.13448 D22 -0.00093 -0.00002 -0.00072 -0.00158 -0.00229 -0.00323 D23 0.00330 -0.00002 -0.00109 -0.00189 -0.00298 0.00032 D24 3.13683 -0.00002 -0.00292 -0.00569 -0.00861 3.12822 D25 -3.13775 -0.00001 -0.00029 -0.00031 -0.00061 -3.13836 D26 -0.00422 -0.00001 -0.00212 -0.00412 -0.00624 -0.01046 D27 -0.00186 0.00002 0.00087 0.00205 0.00292 0.00106 D28 3.13842 0.00000 -0.00014 0.00064 0.00050 3.13892 Item Value Threshold Converged? Maximum Force 0.001010 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.100007 0.001800 NO RMS Displacement 0.020737 0.001200 NO Predicted change in Energy=-2.909204D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.686472 -0.375171 0.964875 2 6 0 0.487481 0.283991 0.729004 3 6 0 1.553503 0.191503 1.787161 4 6 0 2.665704 1.036627 1.647180 5 6 0 2.603582 -0.650661 3.782882 6 6 0 3.652368 0.238592 3.545810 7 7 0 3.694222 1.072608 2.498750 8 6 0 1.537282 -0.672788 2.887478 9 1 0 0.721052 -1.370995 3.056403 10 1 0 -1.362806 -0.382161 0.215278 11 1 0 -0.837391 -0.993518 1.744575 12 8 0 0.657802 0.940637 -0.291490 13 1 0 2.702065 1.709634 0.795215 14 1 0 4.501127 0.281504 4.226517 15 1 0 2.624659 -1.309802 4.645452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366856 0.000000 3 C 2.452501 1.504876 0.000000 4 C 3.700784 2.480759 1.403860 0.000000 5 C 4.340681 3.831139 2.407241 2.722503 0.000000 6 C 5.085613 4.237094 2.738668 2.283673 1.395323 7 N 4.862027 3.746612 2.421855 1.335782 2.410009 8 C 2.954667 2.583896 1.399271 2.394531 1.392564 9 H 2.710586 2.865366 2.178382 3.400622 2.142563 10 H 1.009640 2.032544 3.362256 4.504687 5.341547 11 H 1.006510 2.102071 2.668794 4.050019 4.014043 12 O 2.262051 1.225398 2.384171 2.792728 4.787358 13 H 3.982132 2.634620 2.146596 1.086326 3.808785 14 H 6.162849 5.323717 3.827146 3.254530 2.160190 15 H 5.038231 4.737750 3.401635 3.807499 1.085789 6 7 8 9 10 6 C 0.000000 7 N 1.339279 0.000000 8 C 2.395330 2.801769 0.000000 9 H 3.379779 3.888690 1.087318 0.000000 10 H 6.052252 5.736212 3.954191 3.659542 0.000000 11 H 4.992042 5.037179 2.654838 2.071744 1.728748 12 O 4.917841 4.125857 3.671847 4.068910 2.467684 13 H 3.260800 2.071765 3.377902 4.304377 4.608157 14 H 1.088850 2.064490 3.389407 4.288227 7.135559 15 H 2.159380 3.380557 2.163019 2.480433 6.032151 11 12 13 14 15 11 H 0.000000 12 O 3.181528 0.000000 13 H 4.553687 2.439528 0.000000 14 H 6.023744 5.968081 4.129166 0.000000 15 H 4.527794 5.771170 4.893599 2.495775 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8979006 1.2284852 0.9369014 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0656356216 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.29D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.015145 -0.018876 -0.013535 Rot= 0.999998 0.000492 0.001404 -0.001422 Ang= 0.24 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.984402131 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000342711 -0.000885860 -0.000334056 2 6 0.000997327 0.000212066 -0.000288662 3 6 0.000086420 0.000119362 -0.000011939 4 6 -0.000129892 -0.000041348 0.000074921 5 6 0.000214248 0.000188944 -0.000011007 6 6 -0.000068001 -0.000209439 0.000113275 7 7 0.000076412 0.000156582 -0.000129153 8 6 -0.000327152 -0.000115744 -0.000003300 9 1 -0.000160643 0.000108878 -0.000218346 10 1 -0.000407469 0.000232096 -0.000122473 11 1 0.000039539 0.000042272 0.000715043 12 8 -0.000069611 0.000122705 0.000248357 13 1 0.000094488 0.000031059 0.000015868 14 1 0.000010663 0.000066470 -0.000011694 15 1 -0.000013620 -0.000028043 -0.000036832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000997327 RMS 0.000275960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000940125 RMS 0.000246479 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 39 out of 73 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= -6.01D-05 DEPred=-2.91D-05 R= 2.07D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 1.2542D+00 4.4368D-01 Trust test= 2.07D+00 RLast= 1.48D-01 DXMaxT set to 7.46D-01 ITU= 1 1 0 Eigenvalues --- -0.00079 0.00961 0.01467 0.01766 0.02080 Eigenvalues --- 0.02422 0.02673 0.02810 0.03521 0.03763 Eigenvalues --- 0.04145 0.10982 0.11930 0.12613 0.13657 Eigenvalues --- 0.15846 0.15911 0.18184 0.21011 0.22054 Eigenvalues --- 0.23471 0.24229 0.25342 0.30496 0.33139 Eigenvalues --- 0.34971 0.35286 0.35377 0.35477 0.41270 Eigenvalues --- 0.43995 0.44978 0.46288 0.46990 0.48551 Eigenvalues --- 0.50853 0.57679 0.901621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Use linear search instead of GDIIS. RFO step: Lambda=-1.01682351D-03 EMin=-7.87315826D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.06045061 RMS(Int)= 0.07748565 Iteration 2 RMS(Cart)= 0.03301080 RMS(Int)= 0.04385104 Iteration 3 RMS(Cart)= 0.03250925 RMS(Int)= 0.02564863 Iteration 4 RMS(Cart)= 0.00510182 RMS(Int)= 0.02519744 Iteration 5 RMS(Cart)= 0.00012154 RMS(Int)= 0.02519723 Iteration 6 RMS(Cart)= 0.00001355 RMS(Int)= 0.02519722 Iteration 7 RMS(Cart)= 0.00000189 RMS(Int)= 0.02519722 Iteration 8 RMS(Cart)= 0.00000026 RMS(Int)= 0.02519722 Iteration 1 RMS(Cart)= 0.00000508 RMS(Int)= 0.00000278 Iteration 2 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000310 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000350 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58298 0.00094 0.00000 -0.01543 -0.01543 2.56755 R2 1.90794 0.00036 0.00000 -0.00247 -0.00247 1.90547 R3 1.90203 0.00052 0.00000 -0.00381 -0.00381 1.89822 R4 2.84380 -0.00032 0.00000 0.00138 0.00138 2.84518 R5 2.31567 -0.00015 0.00000 0.00201 0.00201 2.31767 R6 2.65291 0.00000 0.00000 -0.00288 -0.00287 2.65004 R7 2.64424 -0.00028 0.00000 -0.00188 -0.00184 2.64240 R8 2.52426 0.00001 0.00000 0.00130 0.00127 2.52553 R9 2.05286 0.00001 0.00000 -0.00062 -0.00062 2.05224 R10 2.63678 -0.00002 0.00000 0.00035 0.00034 2.63712 R11 2.63156 0.00012 0.00000 0.00030 0.00032 2.63189 R12 2.05184 -0.00001 0.00000 -0.00022 -0.00022 2.05162 R13 2.53087 0.00016 0.00000 -0.00135 -0.00139 2.52949 R14 2.05763 0.00000 0.00000 0.00029 0.00029 2.05792 R15 2.05473 0.00002 0.00000 -0.00014 -0.00014 2.05459 A1 2.03819 0.00027 0.00000 0.05499 -0.04974 1.98844 A2 2.16365 -0.00034 0.00000 0.06229 -0.03869 2.12496 A3 2.06059 0.00017 0.00000 0.05746 -0.06881 1.99178 A4 2.04590 -0.00065 0.00000 -0.00377 -0.00436 2.04154 A5 2.11941 0.00038 0.00000 0.00007 -0.00051 2.11889 A6 2.11771 0.00027 0.00000 0.00481 0.00421 2.12192 A7 2.04216 0.00055 0.00000 -0.00391 -0.00416 2.03799 A8 2.19281 -0.00075 0.00000 0.00348 0.00322 2.19603 A9 2.04815 0.00021 0.00000 0.00002 -0.00009 2.04806 A10 2.16839 -0.00006 0.00000 0.00080 0.00082 2.16921 A11 2.06880 0.00014 0.00000 0.00036 0.00035 2.06915 A12 2.04599 -0.00008 0.00000 -0.00116 -0.00117 2.04482 A13 2.06738 0.00002 0.00000 -0.00013 -0.00010 2.06727 A14 2.10281 0.00003 0.00000 -0.00015 -0.00020 2.10261 A15 2.11299 -0.00005 0.00000 0.00025 0.00020 2.11319 A16 2.15699 0.00001 0.00000 -0.00032 -0.00034 2.15665 A17 2.09995 0.00005 0.00000 0.00070 0.00070 2.10065 A18 2.02623 -0.00006 0.00000 -0.00039 -0.00039 2.02584 A19 2.04606 -0.00008 0.00000 -0.00063 -0.00067 2.04539 A20 2.07936 -0.00010 0.00000 0.00010 0.00002 2.07938 A21 2.12645 -0.00025 0.00000 -0.00284 -0.00309 2.12336 A22 2.07729 0.00035 0.00000 0.00229 0.00204 2.07933 D1 -3.04344 -0.00035 0.00000 -0.27821 -0.24603 2.99372 D2 0.11795 -0.00016 0.00000 -0.34134 -0.30905 -0.19111 D3 -0.12416 0.00022 0.00000 0.65144 0.61915 0.49498 D4 3.03722 0.00041 0.00000 0.58830 0.55612 -2.68984 D5 -2.96706 0.00009 0.00000 0.00000 0.00000 -2.96706 D6 0.18732 0.00006 0.00000 0.03912 0.03909 0.22640 D7 0.15477 -0.00010 0.00000 0.06302 0.06308 0.21784 D8 -2.97404 -0.00014 0.00000 0.10213 0.10217 -2.87188 D9 -3.13969 0.00001 0.00000 0.01429 0.01419 -3.12550 D10 0.00292 -0.00001 0.00000 0.01717 0.01710 0.02002 D11 -0.00979 0.00003 0.00000 -0.02147 -0.02147 -0.03126 D12 3.13281 0.00001 0.00000 -0.01859 -0.01855 3.11426 D13 3.13486 0.00000 0.00000 -0.01837 -0.01842 3.11644 D14 0.00736 0.00000 0.00000 0.01880 0.01871 0.02607 D15 0.00609 -0.00003 0.00000 0.02090 0.02090 0.02699 D16 -3.12141 -0.00003 0.00000 0.05806 0.05802 -3.06338 D17 0.00619 0.00000 0.00000 0.00843 0.00842 0.01461 D18 -3.13641 0.00002 0.00000 0.00559 0.00555 -3.13086 D19 -0.00422 0.00001 0.00000 -0.00455 -0.00455 -0.00876 D20 3.14126 -0.00002 0.00000 0.00096 0.00097 -3.14095 D21 3.13448 0.00000 0.00000 -0.01721 -0.01723 3.11725 D22 -0.00323 -0.00002 0.00000 -0.01170 -0.01171 -0.01493 D23 0.00032 0.00002 0.00000 -0.00906 -0.00907 -0.00874 D24 3.12822 0.00001 0.00000 -0.04521 -0.04528 3.08293 D25 -3.13836 0.00002 0.00000 0.00368 0.00370 -3.13466 D26 -0.01046 0.00002 0.00000 -0.03247 -0.03252 -0.04299 D27 0.00106 -0.00002 0.00000 0.00506 0.00507 0.00613 D28 3.13892 0.00001 0.00000 -0.00024 -0.00024 3.13868 Item Value Threshold Converged? Maximum Force 0.000940 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.638303 0.001800 NO RMS Displacement 0.116325 0.001200 NO Predicted change in Energy=-8.634899D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.637125 -0.483537 0.920957 2 6 0 0.508195 0.215063 0.705931 3 6 0 1.553667 0.162222 1.788078 4 6 0 2.633970 1.048054 1.666388 5 6 0 2.626499 -0.673427 3.773590 6 6 0 3.636071 0.266761 3.563272 7 7 0 3.652550 1.116201 2.528919 8 6 0 1.571327 -0.728039 2.866208 9 1 0 0.807504 -1.492147 2.987891 10 1 0 -1.356547 -0.310338 0.235999 11 1 0 -0.985239 -0.655743 1.847330 12 8 0 0.699183 0.822154 -0.342481 13 1 0 2.653086 1.730468 0.821796 14 1 0 4.475959 0.336113 4.252987 15 1 0 2.675076 -1.353805 4.618225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.358690 0.000000 3 C 2.443046 1.505605 0.000000 4 C 3.688022 2.476948 1.402342 0.000000 5 C 4.338758 3.832382 2.406561 2.721003 0.000000 6 C 5.079861 4.236824 2.738366 2.283154 1.395501 7 N 4.852424 3.744636 2.421617 1.336454 2.409306 8 C 2.953142 2.585824 1.398298 2.392339 1.392736 9 H 2.715965 2.865570 2.175603 3.396318 2.143914 10 H 1.008331 1.993526 3.331907 4.451457 5.339573 11 H 1.004493 2.071579 2.668074 4.004290 4.093340 12 O 2.255399 1.226460 2.388501 2.798211 4.784700 13 H 3.967007 2.628770 2.145185 1.085997 3.806903 14 H 6.157749 5.323476 3.826983 3.254270 2.160901 15 H 5.039626 4.739489 3.400827 3.805779 1.085671 6 7 8 9 10 6 C 0.000000 7 N 1.338546 0.000000 8 C 2.395557 2.801155 0.000000 9 H 3.380179 3.886955 1.087242 0.000000 10 H 6.027439 5.690654 3.957893 3.694956 0.000000 11 H 5.015174 5.011330 2.753065 2.283501 1.689249 12 O 4.918199 4.129622 3.668708 4.056982 2.417272 13 H 3.259507 2.071358 3.375511 4.299231 4.537092 14 H 1.089003 2.063722 3.390053 4.289588 7.111414 15 H 2.159322 3.379583 2.163194 2.482932 6.045387 11 12 13 14 15 11 H 0.000000 12 O 3.133166 0.000000 13 H 4.470249 2.449145 0.000000 14 H 6.049433 5.968131 4.127973 0.000000 15 H 4.643603 5.766069 4.891431 2.496478 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9133513 1.2262541 0.9399792 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.3580138011 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.43D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.071296 -0.147651 -0.054774 Rot= 0.999908 0.002214 0.006436 -0.011739 Ang= 1.55 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.984620620 A.U. after 14 cycles NFock= 14 Conv=0.89D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.012258962 -0.005673608 -0.000102618 2 6 0.012575119 0.005885836 -0.001801361 3 6 0.001711530 0.000574095 -0.003176367 4 6 0.000574881 0.001872053 0.001593271 5 6 0.000527941 0.000609780 -0.000342200 6 6 -0.000291778 -0.000405775 0.000974554 7 7 -0.000167130 0.000600984 -0.001197890 8 6 -0.001257802 -0.002710264 0.000334432 9 1 -0.001504207 0.001175293 -0.000640463 10 1 -0.002318587 -0.000157502 -0.003876687 11 1 0.001539043 -0.001380952 0.006741950 12 8 0.000715790 -0.000567953 0.001775605 13 1 0.000269454 0.000278662 -0.000238565 14 1 -0.000025770 0.000000376 -0.000039607 15 1 -0.000089523 -0.000101026 -0.000004054 ------------------------------------------------------------------- Cartesian Forces: Max 0.012575119 RMS 0.003298097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015126847 RMS 0.002478140 Search for a local minimum. Step number 4 out of a maximum of 75 on scan point 39 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.18D-04 DEPred=-8.63D-04 R= 2.53D-01 Trust test= 2.53D-01 RLast= 9.40D-01 DXMaxT set to 7.46D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.00923 0.01466 0.01769 0.02101 Eigenvalues --- 0.02427 0.02686 0.02812 0.03525 0.03771 Eigenvalues --- 0.04234 0.11190 0.12295 0.12909 0.13663 Eigenvalues --- 0.15866 0.15913 0.18368 0.21113 0.22060 Eigenvalues --- 0.23923 0.24942 0.25618 0.30984 0.33459 Eigenvalues --- 0.34972 0.35287 0.35378 0.35495 0.42228 Eigenvalues --- 0.44607 0.45832 0.46698 0.47862 0.50736 Eigenvalues --- 0.54106 0.57693 0.901961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.92187876D-04 EMin= 1.98140521D-03 Quartic linear search produced a step of -0.30564. Iteration 1 RMS(Cart)= 0.02493310 RMS(Int)= 0.00709726 Iteration 2 RMS(Cart)= 0.00039595 RMS(Int)= 0.00709131 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00709131 Iteration 1 RMS(Cart)= 0.00000404 RMS(Int)= 0.00000220 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000246 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000277 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56755 0.01513 0.00472 0.02363 0.02835 2.59590 R2 1.90547 0.00426 0.00076 0.00444 0.00519 1.91066 R3 1.89822 0.00592 0.00117 0.00690 0.00807 1.90628 R4 2.84518 -0.00221 -0.00042 -0.00722 -0.00764 2.83754 R5 2.31767 -0.00169 -0.00061 -0.00316 -0.00377 2.31390 R6 2.65004 0.00132 0.00088 0.00007 0.00095 2.65100 R7 2.64240 -0.00027 0.00056 0.00132 0.00189 2.64429 R8 2.52553 -0.00051 -0.00039 -0.00029 -0.00067 2.52486 R9 2.05224 0.00036 0.00019 0.00094 0.00113 2.05337 R10 2.63712 0.00037 -0.00010 0.00019 0.00009 2.63720 R11 2.63189 0.00010 -0.00010 -0.00025 -0.00035 2.63154 R12 2.05162 0.00006 0.00007 0.00019 0.00025 2.05187 R13 2.52949 0.00138 0.00042 0.00186 0.00228 2.53177 R14 2.05792 -0.00004 -0.00009 0.00001 -0.00007 2.05784 R15 2.05459 0.00016 0.00004 -0.00106 -0.00102 2.05357 A1 1.98844 0.00154 0.01520 -0.03828 0.00633 1.99477 A2 2.12496 -0.00378 0.01182 -0.06335 -0.02292 2.10204 A3 1.99178 0.00264 0.02103 -0.03510 0.02140 2.01318 A4 2.04154 -0.00287 0.00133 -0.01025 -0.00874 2.03279 A5 2.11889 0.00268 0.00016 0.00524 0.00558 2.12447 A6 2.12192 0.00020 -0.00129 0.00411 0.00300 2.12492 A7 2.03799 0.00420 0.00127 0.01381 0.01511 2.05310 A8 2.19603 -0.00556 -0.00098 -0.01832 -0.01929 2.17674 A9 2.04806 0.00139 0.00003 0.00479 0.00483 2.05290 A10 2.16921 -0.00089 -0.00025 -0.00280 -0.00305 2.16617 A11 2.06915 0.00072 -0.00011 0.00224 0.00213 2.07128 A12 2.04482 0.00017 0.00036 0.00056 0.00092 2.04574 A13 2.06727 0.00008 0.00003 0.00026 0.00029 2.06757 A14 2.10261 0.00009 0.00006 -0.00076 -0.00069 2.10192 A15 2.11319 -0.00017 -0.00006 0.00050 0.00044 2.11364 A16 2.15665 0.00040 0.00010 0.00180 0.00190 2.15856 A17 2.10065 -0.00019 -0.00021 -0.00116 -0.00137 2.09928 A18 2.02584 -0.00020 0.00012 -0.00065 -0.00053 2.02531 A19 2.04539 -0.00018 0.00020 -0.00060 -0.00039 2.04500 A20 2.07938 -0.00079 -0.00001 -0.00346 -0.00345 2.07593 A21 2.12336 -0.00125 0.00094 -0.01045 -0.00949 2.11387 A22 2.07933 0.00207 -0.00062 0.01419 0.01359 2.09292 D1 2.99372 0.00039 0.07520 -0.06678 -0.00061 2.99310 D2 -0.19111 0.00082 0.09446 -0.09012 -0.00472 -0.19583 D3 0.49498 -0.00135 -0.18923 0.16341 -0.01677 0.47822 D4 -2.68984 -0.00092 -0.16997 0.14007 -0.02087 -2.71071 D5 -2.96706 0.00096 0.00000 0.00000 0.00000 -2.96706 D6 0.22640 0.00008 -0.01195 -0.00692 -0.01880 0.20761 D7 0.21784 0.00046 -0.01928 0.02336 0.00404 0.22188 D8 -2.87188 -0.00042 -0.03123 0.01644 -0.01476 -2.88664 D9 -3.12550 -0.00022 -0.00434 -0.00602 -0.01049 -3.13599 D10 0.02002 -0.00038 -0.00523 -0.00699 -0.01234 0.00767 D11 -0.03126 0.00035 0.00656 -0.00045 0.00618 -0.02508 D12 3.11426 0.00019 0.00567 -0.00142 0.00432 3.11858 D13 3.11644 0.00064 0.00563 0.00787 0.01334 3.12978 D14 0.02607 0.00000 -0.00572 0.00082 -0.00489 0.02118 D15 0.02699 -0.00031 -0.00639 0.00068 -0.00573 0.02126 D16 -3.06338 -0.00096 -0.01773 -0.00637 -0.02396 -3.08734 D17 0.01461 -0.00021 -0.00257 -0.00051 -0.00312 0.01148 D18 -3.13086 -0.00005 -0.00169 0.00045 -0.00129 -3.13215 D19 -0.00876 0.00003 0.00139 -0.00093 0.00051 -0.00826 D20 -3.14095 -0.00006 -0.00030 0.00141 0.00113 -3.13982 D21 3.11725 0.00023 0.00527 -0.00117 0.00413 3.12138 D22 -0.01493 0.00015 0.00358 0.00117 0.00475 -0.01018 D23 -0.00874 0.00015 0.00277 0.00000 0.00273 -0.00601 D24 3.08293 0.00068 0.01384 0.00615 0.02007 3.10300 D25 -3.13466 -0.00006 -0.00113 0.00026 -0.00090 -3.13557 D26 -0.04299 0.00047 0.00994 0.00641 0.01643 -0.02656 D27 0.00613 -0.00001 -0.00155 0.00116 -0.00039 0.00573 D28 3.13868 0.00007 0.00007 -0.00109 -0.00100 3.13769 Item Value Threshold Converged? Maximum Force 0.015127 0.000450 NO RMS Force 0.002491 0.000300 NO Maximum Displacement 0.086005 0.001800 NO RMS Displacement 0.025098 0.001200 NO Predicted change in Energy=-5.402065D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.633035 -0.497608 0.936960 2 6 0 0.513842 0.220914 0.701524 3 6 0 1.566855 0.170079 1.770762 4 6 0 2.648891 1.056157 1.661024 5 6 0 2.613387 -0.673672 3.764754 6 6 0 3.628194 0.263370 3.565577 7 7 0 3.658901 1.117144 2.533558 8 6 0 1.566168 -0.722784 2.848178 9 1 0 0.782265 -1.466996 2.960291 10 1 0 -1.371260 -0.334468 0.265625 11 1 0 -0.939726 -0.675671 1.881330 12 8 0 0.689037 0.828641 -0.346943 13 1 0 2.677716 1.742147 0.818838 14 1 0 4.462030 0.326360 4.263138 15 1 0 2.650912 -1.353612 4.610476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.373692 0.000000 3 C 2.445516 1.501563 0.000000 4 C 3.702633 2.485298 1.402846 0.000000 5 C 4.308906 3.819915 2.404818 2.723830 0.000000 6 C 5.064265 4.231287 2.734809 2.283608 1.395547 7 N 4.855643 3.748463 2.419803 1.336097 2.411632 8 C 2.922319 2.570229 1.399297 2.397135 1.392548 9 H 2.652669 2.832511 2.170386 3.396865 2.151634 10 H 1.011080 2.012974 3.339540 4.476895 5.313791 11 H 1.008762 2.075733 2.647730 3.990732 4.021431 12 O 2.270511 1.224463 2.385151 2.815089 4.781853 13 H 3.998941 2.647690 2.147456 1.086596 3.810347 14 H 6.140201 5.318308 3.823401 3.254393 2.160077 15 H 5.001177 4.725051 3.400117 3.808709 1.085805 6 7 8 9 10 6 C 0.000000 7 N 1.339753 0.000000 8 C 2.395644 2.804257 0.000000 9 H 3.385240 3.890362 1.086703 0.000000 10 H 6.020102 5.705543 3.930503 3.630635 0.000000 11 H 4.958264 4.978651 2.686358 2.180735 1.706793 12 O 4.926052 4.147362 3.658562 4.026964 2.443949 13 H 3.261099 2.072105 3.380776 4.298506 4.583948 14 H 1.088963 2.064413 3.389518 4.295836 7.102399 15 H 2.159057 3.381460 2.163402 2.495558 6.007849 11 12 13 14 15 11 H 0.000000 12 O 3.143410 0.000000 13 H 4.478909 2.479593 0.000000 14 H 5.987992 5.978345 4.129338 0.000000 15 H 4.560760 5.760832 4.894994 2.494614 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8895075 1.2304321 0.9407104 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.2125597482 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.46D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.000659 0.004455 -0.004873 Rot= 1.000000 -0.000530 -0.000055 -0.000284 Ang= -0.07 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.985228815 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.002770254 -0.000008414 0.000085825 2 6 0.003275165 0.000080675 -0.001306822 3 6 0.000629617 -0.000351809 -0.000474707 4 6 -0.000214604 0.000771675 0.000667768 5 6 0.000061524 -0.000133421 0.000042887 6 6 0.000087575 -0.000087273 0.000082410 7 7 -0.000174004 0.000015786 -0.000277280 8 6 -0.000099648 0.000027643 -0.000116772 9 1 -0.000076895 -0.000003859 0.000064509 10 1 -0.000802730 -0.000225301 -0.001000425 11 1 0.000239352 -0.000278026 0.001515856 12 8 -0.000192398 -0.000031823 0.000709927 13 1 0.000140418 0.000116754 0.000040320 14 1 -0.000074031 0.000116900 -0.000036687 15 1 -0.000029087 -0.000009508 0.000003191 ------------------------------------------------------------------- Cartesian Forces: Max 0.003275165 RMS 0.000772728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003143468 RMS 0.000535163 Search for a local minimum. Step number 5 out of a maximum of 75 on scan point 39 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -6.08D-04 DEPred=-5.40D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 7.90D-02 DXNew= 1.2542D+00 2.3702D-01 Trust test= 1.13D+00 RLast= 7.90D-02 DXMaxT set to 7.46D-01 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00207 0.00926 0.01468 0.01769 0.02103 Eigenvalues --- 0.02429 0.02682 0.02813 0.03528 0.03772 Eigenvalues --- 0.04347 0.11130 0.11861 0.13041 0.13694 Eigenvalues --- 0.15836 0.15923 0.18470 0.21210 0.22057 Eigenvalues --- 0.23624 0.24789 0.25732 0.31052 0.33753 Eigenvalues --- 0.34981 0.35289 0.35377 0.35511 0.41653 Eigenvalues --- 0.43832 0.44835 0.46411 0.46868 0.48348 Eigenvalues --- 0.50864 0.57702 0.902301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.76171948D-05 EMin= 2.06513800D-03 Quartic linear search produced a step of 0.17452. Iteration 1 RMS(Cart)= 0.01534174 RMS(Int)= 0.00077990 Iteration 2 RMS(Cart)= 0.00056315 RMS(Int)= 0.00050687 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00050687 Iteration 1 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59590 0.00314 0.00495 -0.00255 0.00240 2.59830 R2 1.91066 0.00122 0.00091 0.00055 0.00145 1.91212 R3 1.90628 0.00139 0.00141 -0.00001 0.00140 1.90769 R4 2.83754 0.00016 -0.00133 0.00329 0.00196 2.83951 R5 2.31390 -0.00065 -0.00066 -0.00019 -0.00085 2.31305 R6 2.65100 0.00030 0.00017 0.00043 0.00060 2.65159 R7 2.64429 0.00000 0.00033 -0.00057 -0.00024 2.64405 R8 2.52486 -0.00027 -0.00012 -0.00041 -0.00052 2.52433 R9 2.05337 0.00004 0.00020 -0.00019 0.00000 2.05337 R10 2.63720 0.00007 0.00002 -0.00005 -0.00003 2.63717 R11 2.63154 0.00005 -0.00006 0.00037 0.00030 2.63184 R12 2.05187 0.00001 0.00004 -0.00004 0.00000 2.05188 R13 2.53177 0.00010 0.00040 -0.00054 -0.00015 2.53162 R14 2.05784 -0.00007 -0.00001 -0.00024 -0.00025 2.05759 R15 2.05357 0.00007 -0.00018 0.00053 0.00036 2.05393 A1 1.99477 0.00057 0.00110 0.02291 0.02182 2.01659 A2 2.10204 -0.00078 -0.00400 0.02316 0.01700 2.11904 A3 2.01318 0.00041 0.00374 0.02123 0.02248 2.03566 A4 2.03279 0.00011 -0.00153 0.00421 0.00265 2.03544 A5 2.12447 0.00003 0.00097 -0.00247 -0.00152 2.12295 A6 2.12492 -0.00011 0.00052 -0.00111 -0.00061 2.12431 A7 2.05310 0.00038 0.00264 -0.00504 -0.00242 2.05068 A8 2.17674 -0.00039 -0.00337 0.00684 0.00346 2.18020 A9 2.05290 0.00002 0.00084 -0.00195 -0.00111 2.05178 A10 2.16617 -0.00008 -0.00053 0.00092 0.00039 2.16656 A11 2.07128 0.00023 0.00037 0.00042 0.00079 2.07207 A12 2.04574 -0.00015 0.00016 -0.00134 -0.00118 2.04455 A13 2.06757 -0.00007 0.00005 -0.00033 -0.00027 2.06729 A14 2.10192 0.00007 -0.00012 0.00078 0.00066 2.10258 A15 2.11364 0.00000 0.00008 -0.00044 -0.00037 2.11327 A16 2.15856 0.00002 0.00033 -0.00075 -0.00042 2.15813 A17 2.09928 0.00006 -0.00024 0.00102 0.00078 2.10006 A18 2.02531 -0.00008 -0.00009 -0.00024 -0.00034 2.02497 A19 2.04500 0.00009 -0.00007 0.00055 0.00049 2.04549 A20 2.07593 0.00002 -0.00060 0.00154 0.00093 2.07686 A21 2.11387 0.00001 -0.00166 0.00496 0.00330 2.11717 A22 2.09292 -0.00003 0.00237 -0.00659 -0.00423 2.08869 D1 2.99310 -0.00012 -0.00011 0.04086 0.04128 3.03438 D2 -0.19583 0.00070 -0.00082 0.05584 0.05553 -0.14030 D3 0.47822 -0.00061 -0.00293 -0.07461 -0.07806 0.40016 D4 -2.71071 0.00021 -0.00364 -0.05964 -0.06380 -2.77452 D5 -2.96706 0.00112 0.00000 0.00000 0.00000 -2.96706 D6 0.20761 0.00076 -0.00328 0.00586 0.00259 0.21020 D7 0.22188 0.00030 0.00070 -0.01494 -0.01424 0.20764 D8 -2.88664 -0.00007 -0.00258 -0.00908 -0.01165 -2.89828 D9 -3.13599 -0.00015 -0.00183 0.00438 0.00252 -3.13348 D10 0.00767 -0.00017 -0.00215 0.00542 0.00323 0.01091 D11 -0.02508 0.00018 0.00108 -0.00088 0.00021 -0.02487 D12 3.11858 0.00016 0.00075 0.00016 0.00093 3.11951 D13 3.12978 0.00019 0.00233 -0.00519 -0.00290 3.12689 D14 0.02118 0.00018 -0.00085 -0.00193 -0.00279 0.01839 D15 0.02126 -0.00018 -0.00100 0.00072 -0.00028 0.02098 D16 -3.08734 -0.00019 -0.00418 0.00398 -0.00017 -3.08752 D17 0.01148 -0.00008 -0.00054 0.00056 0.00001 0.01149 D18 -3.13215 -0.00005 -0.00023 -0.00046 -0.00070 -3.13285 D19 -0.00826 0.00002 0.00009 -0.00005 0.00005 -0.00821 D20 -3.13982 -0.00008 0.00020 -0.00273 -0.00253 3.14083 D21 3.12138 0.00009 0.00072 0.00060 0.00133 3.12271 D22 -0.01018 -0.00002 0.00083 -0.00207 -0.00124 -0.01143 D23 -0.00601 0.00009 0.00048 -0.00031 0.00016 -0.00585 D24 3.10300 0.00010 0.00350 -0.00331 0.00019 3.10320 D25 -3.13557 0.00002 -0.00016 -0.00098 -0.00114 -3.13671 D26 -0.02656 0.00003 0.00287 -0.00398 -0.00110 -0.02766 D27 0.00573 -0.00003 -0.00007 -0.00006 -0.00013 0.00560 D28 3.13769 0.00007 -0.00017 0.00252 0.00235 3.14004 Item Value Threshold Converged? Maximum Force 0.003143 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.079594 0.001800 NO RMS Displacement 0.015242 0.001200 NO Predicted change in Energy=-4.295617D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.642402 -0.477787 0.936454 2 6 0 0.512394 0.231059 0.702986 3 6 0 1.564971 0.175053 1.773853 4 6 0 2.652643 1.054146 1.659712 5 6 0 2.612617 -0.670765 3.767219 6 6 0 3.632685 0.259458 3.563134 7 7 0 3.665241 1.110622 2.529119 8 6 0 1.562502 -0.714954 2.853464 9 1 0 0.776000 -1.455526 2.973052 10 1 0 -1.377413 -0.351888 0.252536 11 1 0 -0.932147 -0.717790 1.873227 12 8 0 0.687873 0.846955 -0.340131 13 1 0 2.684148 1.739161 0.816825 14 1 0 4.467954 0.320893 4.258908 15 1 0 2.647111 -1.348636 4.614732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.374963 0.000000 3 C 2.449476 1.502601 0.000000 4 C 3.705030 2.484646 1.403162 0.000000 5 C 4.318057 3.822793 2.405510 2.723694 0.000000 6 C 5.071425 4.232903 2.735707 2.283644 1.395530 7 N 4.859570 3.748178 2.420093 1.335820 2.411276 8 C 2.931344 2.573368 1.399171 2.396491 1.392710 9 H 2.667503 2.840291 2.172405 3.397810 2.149352 10 H 1.011848 2.028325 3.354057 4.494267 5.326821 11 H 1.009504 2.087217 2.653798 4.004506 4.019299 12 O 2.270295 1.224016 2.385305 2.811160 4.783140 13 H 3.999388 2.646479 2.148230 1.086598 3.810208 14 H 6.147546 5.319690 3.824144 3.254049 2.160421 15 H 5.010889 4.728024 3.400478 3.808614 1.085807 6 7 8 9 10 6 C 0.000000 7 N 1.339675 0.000000 8 C 2.395572 2.803469 0.000000 9 H 3.383788 3.889719 1.086892 0.000000 10 H 6.036132 5.722774 3.942049 3.640936 0.000000 11 H 4.964725 4.990919 2.680326 2.161396 1.720112 12 O 4.924687 4.143288 3.661090 4.035637 2.460465 13 H 3.260592 2.071124 3.380631 4.300741 4.602955 14 H 1.088829 2.064023 3.389675 4.294137 7.118425 15 H 2.159439 3.381467 2.163329 2.491505 6.018227 11 12 13 14 15 11 H 0.000000 12 O 3.157823 0.000000 13 H 4.497798 2.473801 0.000000 14 H 5.994283 5.976362 4.128121 0.000000 15 H 4.552462 5.762803 4.894891 2.495877 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8888294 1.2292161 0.9394112 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0629417353 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.44D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.006831 0.024151 0.005988 Rot= 0.999998 -0.000400 -0.000683 0.001871 Ang= -0.23 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.985207418 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000211753 -0.000391458 0.000292898 2 6 -0.000786209 -0.000558538 0.000020972 3 6 0.000488704 -0.000661232 -0.000843091 4 6 -0.000374912 0.000828944 0.000540579 5 6 0.000078756 0.000083193 -0.000044781 6 6 -0.000080355 -0.000023913 0.000176730 7 7 -0.000018136 0.000019768 -0.000108081 8 6 -0.000054400 -0.000245985 0.000055963 9 1 -0.000165236 0.000135308 -0.000137210 10 1 0.000295397 0.000481260 0.000466432 11 1 0.000082743 0.000432377 -0.000209471 12 8 0.000294779 -0.000068632 -0.000186394 13 1 -0.000004544 -0.000013701 -0.000010379 14 1 0.000024519 -0.000012869 -0.000002283 15 1 0.000007141 -0.000004521 -0.000011883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843091 RMS 0.000327271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000936039 RMS 0.000282981 Search for a local minimum. Step number 6 out of a maximum of 75 on scan point 39 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= 2.14D-05 DEPred=-4.30D-05 R=-4.98D-01 Trust test=-4.98D-01 RLast= 1.29D-01 DXMaxT set to 3.73D-01 ITU= -1 1 0 1 1 0 Eigenvalues --- 0.00523 0.00973 0.01496 0.01794 0.02090 Eigenvalues --- 0.02428 0.02670 0.02812 0.03532 0.03774 Eigenvalues --- 0.04447 0.09479 0.11344 0.12941 0.13707 Eigenvalues --- 0.15689 0.15924 0.18053 0.21192 0.22044 Eigenvalues --- 0.22296 0.24303 0.25475 0.29898 0.33129 Eigenvalues --- 0.34988 0.35289 0.35369 0.35434 0.38377 Eigenvalues --- 0.43077 0.44878 0.46055 0.46914 0.48126 Eigenvalues --- 0.50856 0.57702 0.902241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.25387977D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.43366 0.56634 Iteration 1 RMS(Cart)= 0.01543545 RMS(Int)= 0.00067520 Iteration 2 RMS(Cart)= 0.00062687 RMS(Int)= 0.00022996 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00022996 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59830 -0.00068 -0.00136 0.01155 0.01019 2.60849 R2 1.91212 -0.00047 -0.00082 0.00286 0.00203 1.91415 R3 1.90769 -0.00032 -0.00079 0.00390 0.00311 1.91079 R4 2.83951 -0.00034 -0.00111 -0.00152 -0.00263 2.83688 R5 2.31305 0.00017 0.00048 -0.00189 -0.00141 2.31164 R6 2.65159 0.00010 -0.00034 0.00056 0.00022 2.65181 R7 2.64405 -0.00009 0.00013 0.00038 0.00052 2.64457 R8 2.52433 0.00000 0.00030 -0.00059 -0.00030 2.52404 R9 2.05337 0.00000 0.00000 0.00034 0.00034 2.05371 R10 2.63717 -0.00001 0.00002 0.00003 0.00005 2.63722 R11 2.63184 0.00001 -0.00017 0.00008 -0.00009 2.63175 R12 2.05188 0.00000 0.00000 0.00007 0.00006 2.05194 R13 2.53162 0.00017 0.00008 0.00067 0.00075 2.53237 R14 2.05759 0.00002 0.00014 -0.00021 -0.00007 2.05752 R15 2.05393 0.00001 -0.00020 -0.00019 -0.00039 2.05354 A1 2.01659 -0.00033 -0.01236 -0.00403 -0.01734 1.99925 A2 2.11904 -0.00022 -0.00963 -0.01840 -0.02896 2.09008 A3 2.03566 0.00016 -0.01273 -0.00067 -0.01455 2.02111 A4 2.03544 -0.00062 -0.00150 -0.00248 -0.00397 2.03147 A5 2.12295 0.00055 0.00086 0.00123 0.00210 2.12505 A6 2.12431 0.00009 0.00035 0.00124 0.00159 2.12590 A7 2.05068 0.00047 0.00137 0.00424 0.00561 2.05629 A8 2.18020 -0.00060 -0.00196 -0.00518 -0.00714 2.17306 A9 2.05178 0.00014 0.00063 0.00100 0.00163 2.05342 A10 2.16656 -0.00013 -0.00022 -0.00095 -0.00118 2.16538 A11 2.07207 0.00006 -0.00045 0.00173 0.00129 2.07335 A12 2.04455 0.00007 0.00067 -0.00078 -0.00011 2.04445 A13 2.06729 0.00000 0.00016 -0.00023 -0.00007 2.06722 A14 2.10258 0.00001 -0.00037 0.00026 -0.00011 2.10246 A15 2.11327 0.00000 0.00021 -0.00002 0.00019 2.11346 A16 2.15813 0.00001 0.00024 0.00035 0.00059 2.15872 A17 2.10006 -0.00001 -0.00044 0.00028 -0.00016 2.09990 A18 2.02497 0.00000 0.00019 -0.00063 -0.00044 2.02454 A19 2.04549 0.00002 -0.00028 0.00032 0.00005 2.04553 A20 2.07686 -0.00003 -0.00053 -0.00048 -0.00101 2.07585 A21 2.11717 -0.00023 -0.00187 -0.00215 -0.00402 2.11315 A22 2.08869 0.00026 0.00240 0.00271 0.00511 2.09380 D1 3.03438 -0.00066 -0.02338 -0.01749 -0.04057 2.99381 D2 -0.14030 -0.00029 -0.03145 -0.01782 -0.04897 -0.18927 D3 0.40016 0.00011 0.04421 0.03096 0.07487 0.47503 D4 -2.77452 0.00048 0.03613 0.03063 0.06647 -2.70805 D5 -2.96706 0.00094 0.00000 0.00000 0.00000 -2.96706 D6 0.21020 0.00053 -0.00147 -0.00241 -0.00388 0.20632 D7 0.20764 0.00055 0.00806 0.00034 0.00840 0.21604 D8 -2.89828 0.00014 0.00660 -0.00208 0.00452 -2.89376 D9 -3.13348 -0.00019 -0.00142 -0.00146 -0.00289 -3.13637 D10 0.01091 -0.00022 -0.00183 -0.00116 -0.00300 0.00791 D11 -0.02487 0.00018 -0.00012 0.00064 0.00052 -0.02435 D12 3.11951 0.00014 -0.00053 0.00094 0.00042 3.11993 D13 3.12689 0.00025 0.00164 0.00186 0.00349 3.13038 D14 0.01839 0.00021 0.00158 -0.00122 0.00036 0.01875 D15 0.02098 -0.00016 0.00016 -0.00061 -0.00045 0.02053 D16 -3.08752 -0.00021 0.00010 -0.00369 -0.00358 -3.09110 D17 0.01149 -0.00009 0.00000 -0.00060 -0.00061 0.01088 D18 -3.13285 -0.00005 0.00040 -0.00089 -0.00050 -3.13336 D19 -0.00821 0.00002 -0.00003 -0.00057 -0.00060 -0.00881 D20 3.14083 0.00000 0.00143 -0.00135 0.00008 3.14092 D21 3.12271 0.00006 -0.00075 0.00073 -0.00002 3.12270 D22 -0.01143 0.00004 0.00070 -0.00004 0.00066 -0.01076 D23 -0.00585 0.00008 -0.00009 0.00060 0.00051 -0.00535 D24 3.10320 0.00011 -0.00011 0.00353 0.00343 3.10662 D25 -3.13671 0.00004 0.00065 -0.00072 -0.00008 -3.13679 D26 -0.02766 0.00007 0.00063 0.00222 0.00285 -0.02481 D27 0.00560 -0.00002 0.00007 0.00055 0.00063 0.00623 D28 3.14004 0.00000 -0.00133 0.00130 -0.00003 3.14001 Item Value Threshold Converged? Maximum Force 0.000681 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.078751 0.001800 NO RMS Displacement 0.015535 0.001200 NO Predicted change in Energy=-5.202789D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.635006 -0.501960 0.938675 2 6 0 0.515937 0.221450 0.699128 3 6 0 1.569652 0.172104 1.767249 4 6 0 2.652904 1.057670 1.659872 5 6 0 2.611146 -0.674283 3.762967 6 6 0 3.627150 0.261969 3.566132 7 7 0 3.660824 1.116374 2.534312 8 6 0 1.565475 -0.721367 2.844348 9 1 0 0.778330 -1.462273 2.955462 10 1 0 -1.378510 -0.343739 0.269210 11 1 0 -0.929300 -0.676117 1.890243 12 8 0 0.686131 0.832855 -0.346626 13 1 0 2.685259 1.745648 0.819205 14 1 0 4.458893 0.325675 4.265860 15 1 0 2.645293 -1.354006 4.609053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.380353 0.000000 3 C 2.449779 1.501211 0.000000 4 C 3.709842 2.487754 1.403279 0.000000 5 C 4.306254 3.818291 2.404988 2.724777 0.000000 6 C 5.064888 4.230957 2.734475 2.283884 1.395555 7 N 4.859962 3.749548 2.419305 1.335663 2.412026 8 C 2.919220 2.567567 1.399446 2.398011 1.392661 9 H 2.643321 2.827510 2.170075 3.397454 2.152256 10 H 1.012925 2.023165 3.346920 4.488896 5.313469 11 H 1.011148 2.076798 2.641849 3.986386 4.005229 12 O 2.275771 1.223267 2.384464 2.818647 4.781830 13 H 4.011257 2.653970 2.149281 1.086776 3.811468 14 H 6.140273 5.317832 3.822873 3.254011 2.160321 15 H 4.995800 4.722683 3.400274 3.809712 1.085841 6 7 8 9 10 6 C 0.000000 7 N 1.340073 0.000000 8 C 2.395501 2.804265 0.000000 9 H 3.385514 3.890445 1.086685 0.000000 10 H 6.024385 5.714675 3.929502 3.622020 0.000000 11 H 4.944679 4.969617 2.671379 2.160725 1.714647 12 O 4.928000 4.150782 3.656661 4.022424 2.454866 13 H 3.260992 2.071064 3.382497 4.300085 4.602419 14 H 1.088795 2.064068 3.389522 4.296562 7.106096 15 H 2.159421 3.382105 2.163429 2.496325 6.003822 11 12 13 14 15 11 H 0.000000 12 O 3.144868 0.000000 13 H 4.480748 2.487744 0.000000 14 H 5.973254 5.980468 4.128139 0.000000 15 H 4.541936 5.760159 4.896162 2.495647 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8825939 1.2304247 0.9401699 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0596683062 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.47D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.006674 -0.021892 -0.007082 Rot= 0.999998 0.000094 0.000626 -0.001939 Ang= 0.23 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.985241645 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000973140 0.001825205 0.000809536 2 6 -0.001257525 -0.001627211 -0.000230389 3 6 0.000359392 -0.000843968 -0.000282074 4 6 -0.000606076 0.000573164 0.000358095 5 6 -0.000047449 -0.000058317 0.000037958 6 6 0.000029641 0.000061514 -0.000098133 7 7 0.000004203 -0.000083015 0.000159867 8 6 0.000188094 0.000315574 -0.000031858 9 1 0.000162709 -0.000133691 0.000054429 10 1 0.000450611 -0.000083825 0.000522356 11 1 -0.000271698 0.000001770 -0.001011619 12 8 0.000019862 0.000093020 -0.000320732 13 1 -0.000049956 -0.000060582 0.000031443 14 1 0.000020303 0.000000971 0.000013732 15 1 0.000024750 0.000019392 -0.000012611 ------------------------------------------------------------------- Cartesian Forces: Max 0.001825205 RMS 0.000535395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001829144 RMS 0.000368998 Search for a local minimum. Step number 7 out of a maximum of 75 on scan point 39 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -3.42D-05 DEPred=-5.20D-05 R= 6.58D-01 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 6.2711D-01 3.7796D-01 Trust test= 6.58D-01 RLast= 1.26D-01 DXMaxT set to 3.78D-01 ITU= 1 -1 1 0 1 1 0 Eigenvalues --- 0.00597 0.01031 0.01496 0.01794 0.02100 Eigenvalues --- 0.02431 0.02685 0.02810 0.03531 0.03773 Eigenvalues --- 0.04405 0.11176 0.12171 0.13024 0.13689 Eigenvalues --- 0.15766 0.15922 0.18521 0.21247 0.22068 Eigenvalues --- 0.24015 0.24882 0.25479 0.30713 0.33512 Eigenvalues --- 0.34984 0.35290 0.35367 0.35492 0.41379 Eigenvalues --- 0.44077 0.45095 0.46234 0.47063 0.49031 Eigenvalues --- 0.50872 0.57702 0.901971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.20582643D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.45329 0.22173 0.32498 Iteration 1 RMS(Cart)= 0.00422292 RMS(Int)= 0.00009755 Iteration 2 RMS(Cart)= 0.00003826 RMS(Int)= 0.00009098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009098 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60849 -0.00183 -0.00635 0.00016 -0.00618 2.60230 R2 1.91415 -0.00069 -0.00158 -0.00002 -0.00160 1.91255 R3 1.91079 -0.00088 -0.00215 0.00001 -0.00214 1.90865 R4 2.83688 0.00023 0.00080 0.00022 0.00102 2.83790 R5 2.31164 0.00033 0.00105 -0.00005 0.00100 2.31264 R6 2.65181 -0.00015 -0.00031 0.00016 -0.00015 2.65166 R7 2.64457 0.00001 -0.00021 -0.00006 -0.00027 2.64430 R8 2.52404 0.00008 0.00033 -0.00013 0.00021 2.52424 R9 2.05371 -0.00007 -0.00018 -0.00003 -0.00022 2.05349 R10 2.63722 -0.00005 -0.00002 -0.00004 -0.00005 2.63717 R11 2.63175 0.00000 -0.00005 0.00007 0.00002 2.63177 R12 2.05194 -0.00002 -0.00004 -0.00002 -0.00005 2.05189 R13 2.53237 -0.00016 -0.00036 0.00003 -0.00033 2.53204 R14 2.05752 0.00002 0.00012 -0.00003 0.00009 2.05761 R15 2.05354 -0.00002 0.00010 0.00005 0.00015 2.05369 A1 1.99925 -0.00025 0.00239 -0.00020 0.00257 2.00182 A2 2.09008 0.00074 0.01031 -0.00019 0.01049 2.10057 A3 2.02111 -0.00040 0.00065 -0.00034 0.00076 2.02187 A4 2.03147 0.00027 0.00131 -0.00003 0.00129 2.03276 A5 2.12505 -0.00017 -0.00065 0.00019 -0.00046 2.12459 A6 2.12590 -0.00008 -0.00067 -0.00016 -0.00082 2.12507 A7 2.05629 -0.00050 -0.00228 0.00005 -0.00223 2.05406 A8 2.17306 0.00067 0.00278 0.00011 0.00289 2.17595 A9 2.05342 -0.00016 -0.00053 -0.00018 -0.00071 2.05270 A10 2.16538 0.00009 0.00052 -0.00004 0.00047 2.16586 A11 2.07335 -0.00010 -0.00096 0.00024 -0.00072 2.07263 A12 2.04445 0.00001 0.00044 -0.00020 0.00025 2.04469 A13 2.06722 0.00000 0.00013 -0.00009 0.00004 2.06726 A14 2.10246 -0.00002 -0.00015 0.00010 -0.00005 2.10241 A15 2.11346 0.00002 0.00002 -0.00001 0.00000 2.11346 A16 2.15872 -0.00006 -0.00018 -0.00012 -0.00030 2.15842 A17 2.09990 0.00003 -0.00017 0.00021 0.00004 2.09994 A18 2.02454 0.00004 0.00035 -0.00009 0.00026 2.02479 A19 2.04553 0.00004 -0.00018 0.00020 0.00001 2.04555 A20 2.07585 0.00010 0.00025 0.00022 0.00047 2.07632 A21 2.11315 0.00011 0.00112 0.00008 0.00120 2.11435 A22 2.09380 -0.00021 -0.00142 -0.00031 -0.00172 2.09207 D1 2.99381 -0.00023 0.00877 0.00014 0.00879 3.00260 D2 -0.18927 0.00029 0.00873 0.00026 0.00888 -0.18039 D3 0.47503 -0.00022 -0.01557 0.00144 -0.01402 0.46101 D4 -2.70805 0.00029 -0.01560 0.00156 -0.01393 -2.72198 D5 -2.96706 0.00102 0.00000 0.00000 0.00000 -2.96706 D6 0.20632 0.00071 0.00128 0.00093 0.00221 0.20853 D7 0.21604 0.00051 0.00004 -0.00013 -0.00010 0.21594 D8 -2.89376 0.00020 0.00131 0.00080 0.00211 -2.89165 D9 -3.13637 -0.00016 0.00076 0.00043 0.00120 -3.13517 D10 0.00791 -0.00017 0.00059 0.00047 0.00105 0.00896 D11 -0.02435 0.00015 -0.00035 -0.00042 -0.00078 -0.02513 D12 3.11993 0.00013 -0.00053 -0.00039 -0.00092 3.11901 D13 3.13038 0.00016 -0.00097 -0.00062 -0.00159 3.12879 D14 0.01875 0.00025 0.00071 -0.00026 0.00044 0.01919 D15 0.02053 -0.00015 0.00034 0.00031 0.00064 0.02117 D16 -3.09110 -0.00005 0.00202 0.00066 0.00267 -3.08843 D17 0.01088 -0.00005 0.00033 0.00010 0.00043 0.01131 D18 -3.13336 -0.00003 0.00050 0.00007 0.00057 -3.13278 D19 -0.00881 0.00004 0.00031 -0.00045 -0.00014 -0.00895 D20 3.14092 0.00000 0.00078 -0.00052 0.00025 3.14117 D21 3.12270 0.00003 -0.00042 -0.00029 -0.00072 3.12198 D22 -0.01076 0.00000 0.00004 -0.00037 -0.00033 -0.01109 D23 -0.00535 0.00006 -0.00033 0.00010 -0.00023 -0.00558 D24 3.10662 -0.00002 -0.00194 -0.00025 -0.00218 3.10444 D25 -3.13679 0.00006 0.00041 -0.00006 0.00035 -3.13644 D26 -0.02481 -0.00002 -0.00120 -0.00041 -0.00160 -0.02642 D27 0.00623 -0.00004 -0.00030 0.00035 0.00005 0.00628 D28 3.14001 -0.00001 -0.00075 0.00042 -0.00033 3.13968 Item Value Threshold Converged? Maximum Force 0.001829 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.014733 0.001800 NO RMS Displacement 0.004235 0.001200 NO Predicted change in Energy=-1.311324D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.636247 -0.495239 0.937550 2 6 0 0.514405 0.223237 0.700608 3 6 0 1.567490 0.172285 1.770034 4 6 0 2.651506 1.056502 1.660322 5 6 0 2.612470 -0.673524 3.764441 6 6 0 3.628792 0.261879 3.565419 7 7 0 3.661098 1.115325 2.532990 8 6 0 1.565216 -0.720411 2.847597 9 1 0 0.779611 -1.462746 2.960838 10 1 0 -1.376108 -0.342935 0.263973 11 1 0 -0.934390 -0.683914 1.883933 12 8 0 0.687779 0.834171 -0.345519 13 1 0 2.682802 1.743243 0.818753 14 1 0 4.461907 0.325256 4.263614 15 1 0 2.647848 -1.353128 4.610537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.377080 0.000000 3 C 2.448485 1.501751 0.000000 4 C 3.706699 2.486479 1.403199 0.000000 5 C 4.310135 3.820095 2.405209 2.724304 0.000000 6 C 5.066506 4.231789 2.735031 2.283836 1.395528 7 N 4.858655 3.749016 2.419633 1.335773 2.411653 8 C 2.923256 2.569871 1.399304 2.397304 1.392674 9 H 2.652248 2.832227 2.170735 3.397343 2.151283 10 H 1.012076 2.021198 3.346408 4.486634 5.317078 11 H 1.010014 2.078987 2.646782 3.992205 4.014553 12 O 2.273025 1.223798 2.384859 2.815857 4.782191 13 H 4.005122 2.650721 2.148666 1.086660 3.810877 14 H 6.142238 5.318664 3.823479 3.254137 2.160360 15 H 5.001208 4.724832 3.400369 3.809212 1.085814 6 7 8 9 10 6 C 0.000000 7 N 1.339896 0.000000 8 C 2.395518 2.803859 0.000000 9 H 3.384920 3.890048 1.086766 0.000000 10 H 6.026141 5.713879 3.933064 3.629626 0.000000 11 H 4.954246 4.977655 2.679181 2.168895 1.713374 12 O 4.926714 4.147950 3.658225 4.026941 2.452894 13 H 3.260906 2.071220 3.381538 4.299887 4.597246 14 H 1.088841 2.064113 3.389593 4.295751 7.108167 15 H 2.159345 3.381735 2.163418 2.494761 6.008771 11 12 13 14 15 11 H 0.000000 12 O 3.147454 0.000000 13 H 4.484393 2.482350 0.000000 14 H 5.983422 5.978891 4.128313 0.000000 15 H 4.551335 5.760957 4.895544 2.495624 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8861685 1.2300245 0.9401168 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0987465693 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.46D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.001246 0.003856 0.001842 Rot= 1.000000 0.000095 -0.000107 0.000447 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.985254644 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000314365 0.000730172 0.000424546 2 6 0.000268464 -0.000817092 -0.000399798 3 6 0.000525286 -0.000646553 -0.000532484 4 6 -0.000488708 0.000667247 0.000502690 5 6 0.000006108 -0.000005007 0.000005167 6 6 0.000003369 0.000001448 -0.000002621 7 7 -0.000015167 0.000000923 -0.000002442 8 6 0.000011639 0.000022462 -0.000011079 9 1 -0.000001270 -0.000002083 -0.000003977 10 1 0.000010161 0.000023966 0.000025071 11 1 0.000001111 0.000022363 -0.000022833 12 8 -0.000008448 -0.000017152 0.000017739 13 1 -0.000002657 0.000003816 0.000005737 14 1 0.000000662 0.000013518 -0.000001308 15 1 0.000003814 0.000001973 -0.000004407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000817092 RMS 0.000284036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001034277 RMS 0.000190481 Search for a local minimum. Step number 8 out of a maximum of 75 on scan point 39 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -1.30D-05 DEPred=-1.31D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 2.77D-02 DXNew= 6.3565D-01 8.3041D-02 Trust test= 9.91D-01 RLast= 2.77D-02 DXMaxT set to 3.78D-01 ITU= 1 1 -1 1 0 1 1 0 Eigenvalues --- 0.00605 0.01055 0.01498 0.01791 0.02101 Eigenvalues --- 0.02432 0.02684 0.02807 0.03533 0.03773 Eigenvalues --- 0.04437 0.11197 0.12060 0.13060 0.13686 Eigenvalues --- 0.15756 0.15923 0.18591 0.21256 0.22072 Eigenvalues --- 0.23820 0.24709 0.25609 0.30827 0.33736 Eigenvalues --- 0.34989 0.35292 0.35357 0.35516 0.40745 Eigenvalues --- 0.43469 0.44850 0.46211 0.46960 0.48704 Eigenvalues --- 0.50857 0.57689 0.902351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.21379734D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11781 -0.03206 -0.07627 -0.00948 Iteration 1 RMS(Cart)= 0.00080386 RMS(Int)= 0.00002701 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00002695 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002695 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60230 -0.00009 0.00017 0.00000 0.00017 2.60248 R2 1.91255 -0.00002 0.00000 0.00007 0.00007 1.91262 R3 1.90865 -0.00003 0.00003 0.00004 0.00006 1.90871 R4 2.83790 0.00000 -0.00009 0.00006 -0.00003 2.83787 R5 2.31264 -0.00002 -0.00001 -0.00005 -0.00006 2.31258 R6 2.65166 0.00000 0.00001 -0.00003 -0.00002 2.65164 R7 2.64430 -0.00002 0.00001 -0.00005 -0.00004 2.64426 R8 2.52424 -0.00001 -0.00001 -0.00001 -0.00001 2.52423 R9 2.05349 0.00000 0.00000 -0.00001 -0.00001 2.05348 R10 2.63717 0.00000 0.00000 0.00001 0.00001 2.63717 R11 2.63177 0.00000 0.00000 0.00000 0.00000 2.63177 R12 2.05189 0.00000 0.00000 -0.00001 -0.00001 2.05188 R13 2.53204 0.00000 0.00002 -0.00003 0.00000 2.53204 R14 2.05761 0.00000 0.00000 0.00000 0.00000 2.05761 R15 2.05369 0.00000 -0.00001 0.00001 0.00000 2.05369 A1 2.00182 -0.00003 -0.00098 -0.00011 -0.00120 2.00062 A2 2.10057 -0.00001 -0.00109 -0.00011 -0.00131 2.09926 A3 2.02187 0.00000 -0.00095 -0.00007 -0.00115 2.02072 A4 2.03276 -0.00002 -0.00016 0.00004 -0.00013 2.03263 A5 2.12459 0.00003 0.00011 -0.00010 0.00001 2.12459 A6 2.12507 0.00001 0.00003 0.00008 0.00011 2.12518 A7 2.05406 0.00000 0.00020 -0.00013 0.00007 2.05413 A8 2.17595 -0.00001 -0.00024 0.00014 -0.00010 2.17585 A9 2.05270 0.00001 0.00005 -0.00002 0.00003 2.05273 A10 2.16586 -0.00001 -0.00004 0.00000 -0.00004 2.16582 A11 2.07263 0.00001 0.00003 0.00004 0.00007 2.07271 A12 2.04469 0.00000 0.00001 -0.00004 -0.00003 2.04466 A13 2.06726 -0.00001 0.00000 -0.00003 -0.00003 2.06723 A14 2.10241 0.00001 -0.00001 0.00004 0.00003 2.10245 A15 2.11346 0.00000 0.00001 -0.00001 0.00000 2.11346 A16 2.15842 0.00000 0.00001 -0.00001 0.00000 2.15842 A17 2.09994 0.00001 0.00000 0.00004 0.00004 2.09998 A18 2.02479 0.00000 -0.00001 -0.00003 -0.00004 2.02476 A19 2.04555 0.00001 0.00001 0.00002 0.00003 2.04558 A20 2.07632 0.00000 -0.00002 0.00004 0.00002 2.07634 A21 2.11435 -0.00001 -0.00017 0.00004 -0.00013 2.11422 A22 2.09207 0.00001 0.00019 -0.00009 0.00011 2.09218 D1 3.00260 -0.00031 -0.00205 -0.00048 -0.00250 3.00010 D2 -0.18039 0.00025 -0.00263 -0.00020 -0.00279 -0.18318 D3 0.46101 -0.00026 0.00403 0.00003 0.00403 0.46504 D4 -2.72198 0.00031 0.00345 0.00031 0.00373 -2.71825 D5 -2.96706 0.00103 0.00000 0.00000 0.00000 -2.96706 D6 0.20853 0.00067 -0.00005 -0.00001 -0.00006 0.20847 D7 0.21594 0.00047 0.00057 -0.00028 0.00030 0.21624 D8 -2.89165 0.00010 0.00053 -0.00029 0.00024 -2.89141 D9 -3.13517 -0.00017 -0.00008 0.00007 -0.00001 -3.13519 D10 0.00896 -0.00019 -0.00010 0.00014 0.00003 0.00900 D11 -0.02513 0.00017 -0.00004 0.00008 0.00004 -0.02509 D12 3.11901 0.00015 -0.00006 0.00015 0.00008 3.11909 D13 3.12879 0.00020 0.00009 -0.00014 -0.00005 3.12874 D14 0.01919 0.00022 0.00006 -0.00003 0.00002 0.01922 D15 0.02117 -0.00017 0.00003 -0.00014 -0.00011 0.02106 D16 -3.08843 -0.00015 0.00001 -0.00004 -0.00003 -3.08846 D17 0.01131 -0.00007 0.00000 0.00006 0.00006 0.01137 D18 -3.13278 -0.00005 0.00002 0.00000 0.00001 -3.13277 D19 -0.00895 0.00004 -0.00007 0.00008 0.00001 -0.00894 D20 3.14117 -0.00001 0.00001 -0.00011 -0.00009 3.14108 D21 3.12198 0.00006 -0.00007 0.00011 0.00004 3.12202 D22 -0.01109 0.00001 0.00001 -0.00007 -0.00006 -0.01115 D23 -0.00558 0.00007 0.00002 0.00007 0.00009 -0.00549 D24 3.10444 0.00005 0.00004 -0.00003 0.00001 3.10445 D25 -3.13644 0.00005 0.00002 0.00004 0.00006 -3.13638 D26 -0.02642 0.00003 0.00004 -0.00006 -0.00002 -0.02644 D27 0.00628 -0.00004 0.00006 -0.00014 -0.00008 0.00620 D28 3.13968 0.00001 -0.00002 0.00003 0.00002 3.13970 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004340 0.001800 NO RMS Displacement 0.000804 0.001200 YES Predicted change in Energy=-1.680545D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.635856 -0.496436 0.937421 2 6 0 0.514552 0.222588 0.700423 3 6 0 1.567576 0.171973 1.769901 4 6 0 2.651294 1.056564 1.660391 5 6 0 2.612571 -0.673720 3.764342 6 6 0 3.628621 0.262028 3.565520 7 7 0 3.660736 1.115622 2.533209 8 6 0 1.565423 -0.720782 2.847386 9 1 0 0.779968 -1.463315 2.960350 10 1 0 -1.375942 -0.341935 0.264532 11 1 0 -0.934701 -0.681617 1.884308 12 8 0 0.687751 0.833342 -0.345801 13 1 0 2.682502 1.743442 0.818937 14 1 0 4.461634 0.325663 4.263815 15 1 0 2.648048 -1.353416 4.610354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.377172 0.000000 3 C 2.448450 1.501734 0.000000 4 C 3.706730 2.486508 1.403188 0.000000 5 C 4.309894 3.820033 2.405203 2.724333 0.000000 6 C 5.066353 4.231756 2.735006 2.283850 1.395533 7 N 4.858598 3.749012 2.419593 1.335767 2.411656 8 C 2.923000 2.569772 1.399282 2.397296 1.392674 9 H 2.651727 2.831957 2.170636 3.397285 2.151348 10 H 1.012115 2.020557 3.345824 4.485850 5.316670 11 H 1.010047 2.078341 2.646336 3.991337 4.014689 12 O 2.273083 1.223766 2.384889 2.816049 4.782200 13 H 4.005321 2.650858 2.148699 1.086655 3.810902 14 H 6.142081 5.318632 3.823454 3.254130 2.160388 15 H 5.000888 4.724739 3.400353 3.809238 1.085809 6 7 8 9 10 6 C 0.000000 7 N 1.339896 0.000000 8 C 2.395499 2.803822 0.000000 9 H 3.384947 3.890012 1.086765 0.000000 10 H 6.025524 5.713098 3.932720 3.629445 0.000000 11 H 4.953872 4.976865 2.679492 2.170025 1.712819 12 O 4.926818 4.148134 3.658149 4.026632 2.452063 13 H 3.260896 2.071190 3.381548 4.299834 4.596425 14 H 1.088842 2.064091 3.389595 4.295828 7.107548 15 H 2.159365 3.381747 2.163413 2.494858 6.008474 11 12 13 14 15 11 H 0.000000 12 O 3.146560 0.000000 13 H 4.483312 2.482725 0.000000 14 H 5.983068 5.979004 4.128267 0.000000 15 H 4.551784 5.760915 4.895565 2.495694 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8862246 1.2300349 0.9401498 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1020238482 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.46D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.000340 -0.001293 -0.000325 Rot= 1.000000 0.000011 0.000034 -0.000106 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.985254767 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000414596 0.000789875 0.000438085 2 6 0.000351143 -0.000812103 -0.000388913 3 6 0.000534716 -0.000624955 -0.000559781 4 6 -0.000481729 0.000667257 0.000510140 5 6 0.000005664 0.000003514 0.000001055 6 6 -0.000000811 0.000004929 0.000003292 7 7 -0.000006192 0.000005728 -0.000005519 8 6 0.000001911 -0.000003810 -0.000003830 9 1 0.000001501 -0.000003019 -0.000001268 10 1 0.000001753 -0.000021587 -0.000002144 11 1 0.000004130 -0.000017009 0.000004673 12 8 0.000002128 -0.000002411 0.000008242 13 1 -0.000004851 0.000004383 -0.000000391 14 1 -0.000000011 0.000007905 -0.000001718 15 1 0.000005243 0.000001301 -0.000001922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000812103 RMS 0.000292514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001033196 RMS 0.000189727 Search for a local minimum. Step number 9 out of a maximum of 75 on scan point 39 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -1.23D-07 DEPred=-1.68D-07 R= 7.34D-01 Trust test= 7.34D-01 RLast= 7.00D-03 DXMaxT set to 3.78D-01 ITU= 0 1 1 -1 1 0 1 1 0 Eigenvalues --- 0.00637 0.01162 0.01557 0.01803 0.02104 Eigenvalues --- 0.02432 0.02685 0.02803 0.03535 0.03774 Eigenvalues --- 0.04484 0.11211 0.12139 0.13089 0.13683 Eigenvalues --- 0.15693 0.15922 0.18709 0.21277 0.22078 Eigenvalues --- 0.23827 0.24707 0.25616 0.30962 0.34021 Eigenvalues --- 0.34999 0.35295 0.35346 0.35547 0.41185 Eigenvalues --- 0.43567 0.44778 0.46277 0.46983 0.48897 Eigenvalues --- 0.50854 0.57681 0.900801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.93479295D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.60271 0.46425 -0.02507 -0.02724 -0.01464 Iteration 1 RMS(Cart)= 0.00013448 RMS(Int)= 0.00000978 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000978 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60248 0.00001 -0.00002 -0.00003 -0.00005 2.60242 R2 1.91262 0.00000 -0.00003 0.00001 -0.00003 1.91259 R3 1.90871 0.00000 -0.00002 0.00000 -0.00002 1.90869 R4 2.83787 0.00000 0.00000 0.00000 0.00000 2.83787 R5 2.31258 -0.00001 0.00002 -0.00002 0.00000 2.31258 R6 2.65164 0.00001 0.00002 0.00000 0.00002 2.65166 R7 2.64426 0.00000 0.00002 -0.00002 0.00000 2.64426 R8 2.52423 0.00000 0.00000 -0.00001 -0.00001 2.52422 R9 2.05348 0.00000 0.00000 0.00000 0.00000 2.05348 R10 2.63717 0.00000 -0.00001 0.00000 0.00000 2.63717 R11 2.63177 0.00000 0.00000 0.00000 0.00000 2.63178 R12 2.05188 0.00000 0.00000 0.00000 0.00000 2.05188 R13 2.53204 0.00001 0.00001 0.00000 0.00001 2.53205 R14 2.05761 0.00000 0.00000 0.00000 0.00000 2.05761 R15 2.05369 0.00000 0.00000 0.00001 0.00001 2.05369 A1 2.00062 0.00001 0.00024 0.00002 0.00022 2.00085 A2 2.09926 0.00000 0.00026 -0.00001 0.00021 2.09947 A3 2.02072 0.00000 0.00023 0.00002 0.00020 2.02092 A4 2.03263 0.00000 0.00001 -0.00002 -0.00001 2.03263 A5 2.12459 0.00003 0.00003 0.00001 0.00004 2.12463 A6 2.12518 -0.00001 -0.00004 0.00001 -0.00004 2.12515 A7 2.05413 0.00001 0.00002 0.00001 0.00003 2.05416 A8 2.17585 -0.00001 -0.00002 -0.00002 -0.00004 2.17582 A9 2.05273 0.00001 -0.00001 0.00001 0.00000 2.05273 A10 2.16582 -0.00001 0.00000 -0.00002 -0.00001 2.16580 A11 2.07271 0.00001 -0.00001 0.00002 0.00001 2.07272 A12 2.04466 0.00000 0.00001 0.00000 0.00000 2.04466 A13 2.06723 0.00000 0.00001 -0.00001 -0.00001 2.06722 A14 2.10245 0.00000 -0.00001 0.00002 0.00001 2.10245 A15 2.11346 0.00000 0.00000 0.00000 0.00000 2.11346 A16 2.15842 0.00000 0.00000 0.00000 0.00000 2.15842 A17 2.09998 0.00000 -0.00001 0.00001 0.00000 2.09998 A18 2.02476 0.00000 0.00001 -0.00001 0.00000 2.02476 A19 2.04558 0.00000 0.00000 0.00001 0.00001 2.04559 A20 2.07634 0.00000 -0.00001 0.00001 0.00001 2.07634 A21 2.11422 0.00000 0.00001 -0.00002 -0.00001 2.11422 A22 2.09218 0.00001 -0.00001 0.00001 0.00000 2.09218 D1 3.00010 -0.00027 0.00049 0.00004 0.00054 3.00065 D2 -0.18318 0.00029 0.00047 0.00005 0.00053 -0.18265 D3 0.46504 -0.00029 -0.00055 -0.00002 -0.00058 0.46446 D4 -2.71825 0.00027 -0.00057 -0.00001 -0.00059 -2.71884 D5 -2.96706 0.00103 0.00000 0.00000 0.00000 -2.96706 D6 0.20847 0.00066 0.00005 0.00001 0.00005 0.20853 D7 0.21624 0.00047 0.00002 -0.00001 0.00001 0.21625 D8 -2.89141 0.00010 0.00007 0.00000 0.00007 -2.89135 D9 -3.13519 -0.00017 0.00000 0.00000 0.00000 -3.13519 D10 0.00900 -0.00019 -0.00002 0.00002 0.00000 0.00899 D11 -0.02509 0.00017 -0.00004 -0.00001 -0.00005 -0.02515 D12 3.11909 0.00015 -0.00006 0.00001 -0.00005 3.11903 D13 3.12874 0.00020 0.00002 -0.00001 0.00000 3.12875 D14 0.01922 0.00022 -0.00001 -0.00002 -0.00003 0.01919 D15 0.02106 -0.00016 0.00006 -0.00001 0.00006 0.02112 D16 -3.08846 -0.00015 0.00004 -0.00001 0.00003 -3.08844 D17 0.01137 -0.00007 -0.00002 0.00002 0.00000 0.01138 D18 -3.13277 -0.00005 0.00000 0.00000 0.00000 -3.13277 D19 -0.00894 0.00004 -0.00004 0.00000 -0.00004 -0.00898 D20 3.14108 -0.00001 0.00002 -0.00003 -0.00001 3.14106 D21 3.12202 0.00006 -0.00004 0.00000 -0.00004 3.12198 D22 -0.01115 0.00001 0.00001 -0.00003 -0.00001 -0.01117 D23 -0.00549 0.00007 -0.00003 0.00001 -0.00001 -0.00551 D24 3.10445 0.00005 0.00000 0.00002 0.00002 3.10447 D25 -3.13638 0.00005 -0.00002 0.00001 -0.00001 -3.13639 D26 -0.02644 0.00003 0.00000 0.00001 0.00002 -0.02642 D27 0.00620 -0.00004 0.00006 -0.00002 0.00004 0.00624 D28 3.13970 0.00001 0.00001 0.00001 0.00002 3.13972 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000580 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-1.681272D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3772 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0121 -DE/DX = 0.0 ! ! R3 R(1,11) 1.01 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5017 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2238 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4032 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3993 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3358 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0867 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3955 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3927 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0858 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3399 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,10) 114.6272 -DE/DX = 0.0 ! ! A2 A(2,1,11) 120.2786 -DE/DX = 0.0 ! ! A3 A(10,1,11) 115.7789 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.4613 -DE/DX = 0.0 ! ! A5 A(1,2,12) 121.7301 -DE/DX = 0.0 ! ! A6 A(3,2,12) 121.764 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.6928 -DE/DX = 0.0 ! ! A8 A(2,3,8) 124.6672 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.6128 -DE/DX = 0.0 ! ! A10 A(3,4,7) 124.0921 -DE/DX = 0.0 ! ! A11 A(3,4,13) 118.7574 -DE/DX = 0.0 ! ! A12 A(7,4,13) 117.1504 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.4434 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.4613 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.0924 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.6683 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.3199 -DE/DX = 0.0 ! ! A18 A(7,6,14) 116.0101 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.2029 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.9653 -DE/DX = 0.0 ! ! A21 A(3,8,9) 121.1361 -DE/DX = 0.0 ! ! A22 A(5,8,9) 119.8731 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 171.8932 -DE/DX = -0.0003 ! ! D2 D(10,1,2,12) -10.4956 -DE/DX = 0.0003 ! ! D3 D(11,1,2,3) 26.6446 -DE/DX = -0.0003 ! ! D4 D(11,1,2,12) -155.7442 -DE/DX = 0.0003 ! ! D5 D(1,2,3,4) -170.0 -DE/DX = 0.001 ! ! D6 D(1,2,3,8) 11.9445 -DE/DX = 0.0007 ! ! D7 D(12,2,3,4) 12.3897 -DE/DX = 0.0005 ! ! D8 D(12,2,3,8) -165.6658 -DE/DX = 0.0001 ! ! D9 D(2,3,4,7) -179.6329 -DE/DX = -0.0002 ! ! D10 D(2,3,4,13) 0.5155 -DE/DX = -0.0002 ! ! D11 D(8,3,4,7) -1.4377 -DE/DX = 0.0002 ! ! D12 D(8,3,4,13) 178.7107 -DE/DX = 0.0001 ! ! D13 D(2,3,8,5) 179.2637 -DE/DX = 0.0002 ! ! D14 D(2,3,8,9) 1.101 -DE/DX = 0.0002 ! ! D15 D(4,3,8,5) 1.2068 -DE/DX = -0.0002 ! ! D16 D(4,3,8,9) -176.9559 -DE/DX = -0.0001 ! ! D17 D(3,4,7,6) 0.6517 -DE/DX = -0.0001 ! ! D18 D(13,4,7,6) -179.4945 -DE/DX = 0.0 ! ! D19 D(8,5,6,7) -0.5122 -DE/DX = 0.0 ! ! D20 D(8,5,6,14) 179.9704 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) 178.8784 -DE/DX = 0.0001 ! ! D22 D(15,5,6,14) -0.639 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) -0.3146 -DE/DX = 0.0001 ! ! D24 D(6,5,8,9) 177.8718 -DE/DX = 0.0001 ! ! D25 D(15,5,8,3) -179.7011 -DE/DX = 0.0 ! ! D26 D(15,5,8,9) -1.5147 -DE/DX = 0.0 ! ! D27 D(5,6,7,4) 0.3551 -DE/DX = 0.0 ! ! D28 D(14,6,7,4) 179.8916 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01467229 RMS(Int)= 0.00798102 Iteration 2 RMS(Cart)= 0.00019006 RMS(Int)= 0.00798018 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00798018 Iteration 1 RMS(Cart)= 0.00798203 RMS(Int)= 0.00433815 Iteration 2 RMS(Cart)= 0.00434181 RMS(Int)= 0.00484651 Iteration 3 RMS(Cart)= 0.00236118 RMS(Int)= 0.00547218 Iteration 4 RMS(Cart)= 0.00128388 RMS(Int)= 0.00588324 Iteration 5 RMS(Cart)= 0.00069805 RMS(Int)= 0.00612310 Iteration 6 RMS(Cart)= 0.00037951 RMS(Int)= 0.00625772 Iteration 7 RMS(Cart)= 0.00020633 RMS(Int)= 0.00633207 Iteration 8 RMS(Cart)= 0.00011217 RMS(Int)= 0.00637281 Iteration 9 RMS(Cart)= 0.00006098 RMS(Int)= 0.00639506 Iteration 10 RMS(Cart)= 0.00003315 RMS(Int)= 0.00640718 Iteration 11 RMS(Cart)= 0.00001802 RMS(Int)= 0.00641378 Iteration 12 RMS(Cart)= 0.00000980 RMS(Int)= 0.00641737 Iteration 13 RMS(Cart)= 0.00000533 RMS(Int)= 0.00641932 Iteration 14 RMS(Cart)= 0.00000290 RMS(Int)= 0.00642039 Iteration 15 RMS(Cart)= 0.00000157 RMS(Int)= 0.00642096 Iteration 16 RMS(Cart)= 0.00000086 RMS(Int)= 0.00642128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.648207 -0.472891 0.951534 2 6 0 0.528571 0.190640 0.683479 3 6 0 1.581938 0.144050 1.752807 4 6 0 2.644633 1.055844 1.661634 5 6 0 2.617871 -0.681396 3.760255 6 6 0 3.618440 0.273439 3.573602 7 7 0 3.643569 1.131989 2.545160 8 6 0 1.581321 -0.746137 2.832366 9 1 0 0.806418 -1.500773 2.937920 10 1 0 -1.390570 -0.301384 0.285303 11 1 0 -0.941093 -0.625422 1.906117 12 8 0 0.704201 0.792007 -0.367772 13 1 0 2.668329 1.749284 0.825324 14 1 0 4.442493 0.351592 4.281019 15 1 0 2.656261 -1.360842 4.606341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.377293 0.000000 3 C 2.448714 1.501737 0.000000 4 C 3.699198 2.486580 1.403211 0.000000 5 C 4.312732 3.819970 2.405071 2.724505 0.000000 6 C 5.063253 4.231661 2.734845 2.283874 1.395596 7 N 4.851250 3.749027 2.419539 1.335773 2.411820 8 C 2.929674 2.569737 1.399243 2.397578 1.392697 9 H 2.667996 2.832063 2.170567 3.397679 2.151505 10 H 1.012117 2.020825 3.344814 4.474284 5.318581 11 H 1.010088 2.078633 2.642210 3.967853 4.013376 12 O 2.273663 1.223771 2.384770 2.820173 4.782641 13 H 3.994171 2.651048 2.148778 1.086662 3.811111 14 H 6.138442 5.318550 3.823310 3.254143 2.160440 15 H 5.006554 4.724723 3.400225 3.809436 1.085810 6 7 8 9 10 6 C 0.000000 7 N 1.339938 0.000000 8 C 2.395583 2.804052 0.000000 9 H 3.385172 3.890388 1.086780 0.000000 10 H 6.019428 5.701234 3.939222 3.647145 0.000000 11 H 4.937388 4.951362 2.689811 2.210124 1.712912 12 O 4.929111 4.152185 3.657337 4.024287 2.451546 13 H 3.260960 2.071226 3.381853 4.300307 4.579468 14 H 1.088856 2.064099 3.389676 4.296069 7.100474 15 H 2.159448 3.381930 2.163411 2.495021 6.014205 11 12 13 14 15 11 H 0.000000 12 O 3.144307 0.000000 13 H 4.453680 2.489510 0.000000 14 H 5.964705 5.981642 4.128319 0.000000 15 H 4.557742 5.760825 4.895827 2.495774 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8842057 1.2281834 0.9416718 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0701708561 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.45D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.013630 -0.033147 -0.014117 Rot= 0.999997 0.002061 0.001404 -0.000716 Ang= 0.30 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.985295730 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000344349 -0.000745427 -0.000141371 2 6 -0.001519793 0.003870450 0.001687575 3 6 -0.000210825 -0.000513381 0.000047413 4 6 0.000066410 -0.000143182 -0.000179283 5 6 0.000063933 0.000115283 0.000001504 6 6 -0.000034820 0.000048285 0.000083870 7 7 -0.000184294 0.000090033 0.000112366 8 6 0.000307844 -0.000523616 -0.000281313 9 1 -0.000153431 -0.000044315 -0.000300893 10 1 0.000094963 -0.000037638 -0.000052091 11 1 0.000320011 -0.000200100 0.000054892 12 8 0.000804875 -0.001886784 -0.000946025 13 1 0.000049890 0.000001039 -0.000040566 14 1 0.000045614 -0.000050082 -0.000062731 15 1 0.000005274 0.000019435 0.000016651 ------------------------------------------------------------------- Cartesian Forces: Max 0.003870450 RMS 0.000776331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001342744 RMS 0.000381659 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 40 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00637 0.01160 0.01557 0.01802 0.02104 Eigenvalues --- 0.02432 0.02685 0.02802 0.03535 0.03774 Eigenvalues --- 0.04474 0.11211 0.12142 0.13089 0.13683 Eigenvalues --- 0.15694 0.15922 0.18740 0.21287 0.22078 Eigenvalues --- 0.23855 0.24705 0.25607 0.30961 0.34027 Eigenvalues --- 0.35000 0.35295 0.35345 0.35550 0.41154 Eigenvalues --- 0.43568 0.44780 0.46276 0.46984 0.48898 Eigenvalues --- 0.50856 0.57684 0.900811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.59239739D-04 EMin= 6.36546796D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02470697 RMS(Int)= 0.00062470 Iteration 2 RMS(Cart)= 0.00062713 RMS(Int)= 0.00008343 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00008343 Iteration 1 RMS(Cart)= 0.00000549 RMS(Int)= 0.00000298 Iteration 2 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000333 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000376 Iteration 4 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60271 -0.00021 0.00000 -0.00038 -0.00038 2.60232 R2 1.91262 -0.00004 0.00000 -0.00083 -0.00083 1.91179 R3 1.90879 -0.00001 0.00000 -0.00030 -0.00030 1.90849 R4 2.83787 -0.00043 0.00000 -0.00229 -0.00229 2.83558 R5 2.31259 0.00000 0.00000 -0.00053 -0.00053 2.31206 R6 2.65169 -0.00008 0.00000 0.00011 0.00012 2.65180 R7 2.64419 -0.00017 0.00000 0.00045 0.00046 2.64465 R8 2.52424 -0.00002 0.00000 -0.00041 -0.00041 2.52384 R9 2.05349 0.00003 0.00000 0.00059 0.00059 2.05408 R10 2.63729 0.00000 0.00000 -0.00001 -0.00003 2.63727 R11 2.63182 0.00005 0.00000 0.00005 0.00005 2.63187 R12 2.05188 0.00000 0.00000 0.00013 0.00013 2.05201 R13 2.53212 0.00004 0.00000 0.00075 0.00074 2.53286 R14 2.05764 -0.00001 0.00000 -0.00013 -0.00013 2.05751 R15 2.05372 0.00011 0.00000 0.00036 0.00036 2.05408 A1 2.00088 0.00005 0.00000 0.00221 0.00220 2.00308 A2 2.09951 -0.00018 0.00000 -0.00668 -0.00669 2.09283 A3 2.02083 0.00022 0.00000 0.00175 0.00174 2.02257 A4 2.03284 -0.00096 0.00000 -0.00626 -0.00659 2.02625 A5 2.12533 0.00043 0.00000 0.00427 0.00394 2.12927 A6 2.12499 0.00054 0.00000 0.00224 0.00191 2.12690 A7 2.05419 0.00036 0.00000 0.00572 0.00557 2.05976 A8 2.17585 -0.00056 0.00000 -0.00763 -0.00778 2.16807 A9 2.05314 0.00020 0.00000 0.00183 0.00171 2.05485 A10 2.16569 -0.00015 0.00000 -0.00158 -0.00157 2.16412 A11 2.07279 0.00011 0.00000 0.00117 0.00117 2.07396 A12 2.04470 0.00004 0.00000 0.00041 0.00040 2.04510 A13 2.06724 -0.00004 0.00000 -0.00036 -0.00037 2.06687 A14 2.10249 0.00001 0.00000 -0.00045 -0.00044 2.10204 A15 2.11342 0.00003 0.00000 0.00079 0.00080 2.11422 A16 2.15853 0.00000 0.00000 0.00067 0.00065 2.15918 A17 2.09995 0.00001 0.00000 -0.00047 -0.00046 2.09949 A18 2.02470 -0.00001 0.00000 -0.00022 -0.00022 2.02448 A19 2.04555 0.00006 0.00000 0.00027 0.00025 2.04580 A20 2.07617 -0.00005 0.00000 -0.00099 -0.00097 2.07519 A21 2.11415 -0.00029 0.00000 -0.00523 -0.00523 2.10891 A22 2.09238 0.00034 0.00000 0.00615 0.00614 2.09852 D1 2.97673 0.00089 0.00000 0.04322 0.04324 3.01998 D2 -0.15877 -0.00086 0.00000 -0.00390 -0.00392 -0.16269 D3 0.44061 0.00067 0.00000 0.04700 0.04702 0.48763 D4 -2.69490 -0.00109 0.00000 -0.00012 -0.00014 -2.69504 D5 -2.87980 -0.00061 0.00000 0.00000 0.00001 -2.87979 D6 0.26466 -0.00041 0.00000 0.03228 0.03226 0.29693 D7 0.25571 0.00114 0.00000 0.04712 0.04710 0.30282 D8 -2.88301 0.00134 0.00000 0.07940 0.07936 -2.80365 D9 3.13363 -0.00002 0.00000 0.01136 0.01149 -3.13806 D10 -0.00734 0.00006 0.00000 0.01301 0.01312 0.00578 D11 -0.01063 -0.00021 0.00000 -0.01863 -0.01866 -0.02929 D12 3.13159 -0.00013 0.00000 -0.01698 -0.01703 3.11456 D13 -3.13722 -0.00003 0.00000 -0.01599 -0.01589 3.13007 D14 0.03796 -0.00005 0.00000 -0.01383 -0.01376 0.02420 D15 0.00724 0.00017 0.00000 0.01626 0.01628 0.02351 D16 -3.10077 0.00015 0.00000 0.01843 0.01841 -3.08236 D17 0.00561 0.00012 0.00000 0.00789 0.00791 0.01352 D18 -3.13660 0.00003 0.00000 0.00627 0.00631 -3.13029 D19 -0.00558 -0.00005 0.00000 -0.00650 -0.00651 -0.01209 D20 3.14038 0.00005 0.00000 -0.00045 -0.00046 3.13991 D21 3.12717 -0.00006 0.00000 -0.00873 -0.00872 3.11844 D22 -0.01006 0.00004 0.00000 -0.00268 -0.00267 -0.01274 D23 0.00019 -0.00005 0.00000 -0.00476 -0.00474 -0.00454 D24 3.10863 -0.00005 0.00000 -0.00712 -0.00708 3.10155 D25 -3.13249 -0.00003 0.00000 -0.00250 -0.00250 -3.13500 D26 -0.02406 -0.00003 0.00000 -0.00486 -0.00484 -0.02890 D27 0.00275 0.00001 0.00000 0.00507 0.00506 0.00781 D28 3.14015 -0.00008 0.00000 -0.00074 -0.00075 3.13940 Item Value Threshold Converged? Maximum Force 0.001420 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 0.109376 0.001800 NO RMS Displacement 0.024768 0.001200 NO Predicted change in Energy=-1.315572D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.648853 -0.466328 0.968357 2 6 0 0.525569 0.196011 0.688328 3 6 0 1.574836 0.161084 1.760425 4 6 0 2.641253 1.068573 1.668816 5 6 0 2.619053 -0.687944 3.753146 6 6 0 3.615637 0.272706 3.575315 7 7 0 3.640119 1.138690 2.552595 8 6 0 1.581142 -0.745818 2.826282 9 1 0 0.809587 -1.506271 2.915275 10 1 0 -1.381471 -0.338479 0.282487 11 1 0 -0.953985 -0.567542 1.925755 12 8 0 0.720379 0.743279 -0.388462 13 1 0 2.667475 1.763951 0.833787 14 1 0 4.440288 0.345943 4.282454 15 1 0 2.663148 -1.377856 4.590529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.377089 0.000000 3 C 2.442500 1.500524 0.000000 4 C 3.697481 2.489748 1.403273 0.000000 5 C 4.299229 3.815385 2.404615 2.725854 0.000000 6 C 5.052551 4.229550 2.733341 2.284200 1.395582 7 N 4.845738 3.750275 2.418397 1.335558 2.412570 8 C 2.915969 2.563616 1.399486 2.399079 1.392726 9 H 2.645566 2.817396 2.167800 3.396835 2.155425 10 H 1.011678 2.021680 3.342696 4.481519 5.307710 11 H 1.009931 2.074444 2.636885 3.958362 4.015028 12 O 2.275720 1.223491 2.384694 2.833367 4.775592 13 H 3.998785 2.658450 2.149814 1.086973 3.812714 14 H 6.127183 5.316507 3.821730 3.254201 2.160089 15 H 4.992030 4.719478 3.400330 3.810762 1.085879 6 7 8 9 10 6 C 0.000000 7 N 1.340331 0.000000 8 C 2.395331 2.804579 0.000000 9 H 3.387377 3.890922 1.086971 0.000000 10 H 6.015592 5.705418 3.926053 3.618846 0.000000 11 H 4.930365 4.940643 2.696219 2.229472 1.713343 12 O 4.931074 4.163058 3.645944 3.997888 2.457264 13 H 3.261717 2.071543 3.383651 4.298685 4.595444 14 H 1.088788 2.064250 3.389261 4.299054 7.096552 15 H 2.159224 3.382404 2.163972 2.501730 5.999873 11 12 13 14 15 11 H 0.000000 12 O 3.142825 0.000000 13 H 4.443335 2.515322 0.000000 14 H 5.957068 5.984401 4.128791 0.000000 15 H 4.565225 5.750123 4.897355 2.494919 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8805353 1.2286184 0.9439166 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1513069601 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.52D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.004883 -0.018727 -0.001497 Rot= 0.999997 0.002458 0.000663 0.000392 Ang= 0.30 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.985381507 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000254125 0.000294641 0.000173416 2 6 0.000954613 -0.000617726 -0.000602008 3 6 0.000576359 -0.000492941 -0.000028349 4 6 -0.000741204 0.000205985 0.000368453 5 6 0.000036117 0.000006049 0.000000940 6 6 0.000063315 0.000051677 -0.000179765 7 7 0.000062065 -0.000029447 0.000196098 8 6 -0.000060559 0.000222743 -0.000170760 9 1 0.000068065 0.000203499 0.000190546 10 1 -0.000434300 0.000390345 -0.000152250 11 1 -0.000160115 -0.000361125 0.000266522 12 8 -0.000174130 0.000064511 -0.000136000 13 1 0.000025787 0.000009921 0.000117180 14 1 0.000037363 0.000047672 -0.000003457 15 1 0.000000749 0.000004195 -0.000040565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000954613 RMS 0.000300099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000708084 RMS 0.000237616 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 40 out of 73 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= -8.58D-05 DEPred=-1.32D-04 R= 6.52D-01 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 6.3565D-01 3.8288D-01 Trust test= 6.52D-01 RLast= 1.28D-01 DXMaxT set to 3.83D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00736 0.01295 0.01644 0.01774 0.02129 Eigenvalues --- 0.02430 0.02675 0.02804 0.03533 0.03780 Eigenvalues --- 0.04359 0.11212 0.12218 0.13117 0.13693 Eigenvalues --- 0.15697 0.15922 0.18829 0.21299 0.22080 Eigenvalues --- 0.23824 0.24697 0.25628 0.31063 0.34137 Eigenvalues --- 0.35010 0.35296 0.35353 0.35684 0.41273 Eigenvalues --- 0.43736 0.44812 0.46281 0.47027 0.48924 Eigenvalues --- 0.50850 0.57695 0.900891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.43574836D-05 EMin= 7.36183120D-03 Quartic linear search produced a step of -0.25338. Iteration 1 RMS(Cart)= 0.01037487 RMS(Int)= 0.00015007 Iteration 2 RMS(Cart)= 0.00015238 RMS(Int)= 0.00001891 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001891 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60232 0.00062 0.00010 0.00020 0.00030 2.60262 R2 1.91179 0.00047 0.00021 0.00079 0.00100 1.91279 R3 1.90849 0.00034 0.00008 0.00035 0.00042 1.90891 R4 2.83558 0.00037 0.00058 0.00054 0.00112 2.83670 R5 2.31206 0.00012 0.00013 0.00017 0.00031 2.31237 R6 2.65180 -0.00026 -0.00003 -0.00088 -0.00091 2.65089 R7 2.64465 -0.00020 -0.00012 -0.00056 -0.00068 2.64397 R8 2.52384 0.00007 0.00010 0.00044 0.00054 2.52438 R9 2.05408 -0.00009 -0.00015 -0.00028 -0.00042 2.05366 R10 2.63727 -0.00002 0.00001 0.00014 0.00015 2.63741 R11 2.63187 0.00007 -0.00001 0.00005 0.00004 2.63191 R12 2.05201 -0.00003 -0.00003 -0.00011 -0.00015 2.05187 R13 2.53286 -0.00029 -0.00019 -0.00071 -0.00089 2.53197 R14 2.05751 0.00003 0.00003 0.00012 0.00015 2.05766 R15 2.05408 -0.00017 -0.00009 -0.00026 -0.00035 2.05373 A1 2.00308 -0.00021 -0.00056 0.00018 -0.00040 2.00267 A2 2.09283 0.00032 0.00169 0.00461 0.00628 2.09910 A3 2.02257 -0.00013 -0.00044 0.00201 0.00154 2.02411 A4 2.02625 0.00034 0.00167 -0.00051 0.00124 2.02749 A5 2.12927 -0.00037 -0.00100 -0.00156 -0.00248 2.12679 A6 2.12690 0.00005 -0.00048 0.00192 0.00151 2.12841 A7 2.05976 -0.00034 -0.00141 -0.00160 -0.00297 2.05679 A8 2.16807 0.00050 0.00197 0.00195 0.00395 2.17202 A9 2.05485 -0.00015 -0.00043 -0.00037 -0.00078 2.05407 A10 2.16412 0.00020 0.00040 0.00057 0.00097 2.16509 A11 2.07396 -0.00003 -0.00030 0.00019 -0.00010 2.07385 A12 2.04510 -0.00017 -0.00010 -0.00076 -0.00086 2.04424 A13 2.06687 0.00005 0.00009 0.00012 0.00021 2.06708 A14 2.10204 -0.00001 0.00011 -0.00016 -0.00005 2.10199 A15 2.11422 -0.00004 -0.00020 0.00005 -0.00015 2.11407 A16 2.15918 -0.00009 -0.00016 -0.00029 -0.00045 2.15873 A17 2.09949 0.00009 0.00012 0.00031 0.00042 2.09991 A18 2.02448 0.00000 0.00006 -0.00001 0.00005 2.02452 A19 2.04580 -0.00004 -0.00006 -0.00015 -0.00022 2.04558 A20 2.07519 0.00003 0.00025 0.00020 0.00043 2.07563 A21 2.10891 0.00010 0.00133 -0.00008 0.00125 2.11016 A22 2.09852 -0.00013 -0.00156 -0.00009 -0.00164 2.09688 D1 3.01998 -0.00060 -0.01096 -0.01097 -0.02192 2.99806 D2 -0.16269 0.00000 0.00099 -0.01497 -0.01397 -0.17667 D3 0.48763 -0.00053 -0.01191 -0.02281 -0.03473 0.45290 D4 -2.69504 0.00007 0.00003 -0.02681 -0.02679 -2.72183 D5 -2.87979 0.00071 0.00000 0.00000 0.00000 -2.87979 D6 0.29693 0.00040 -0.00818 0.00041 -0.00776 0.28916 D7 0.30282 0.00012 -0.01193 0.00409 -0.00785 0.29496 D8 -2.80365 -0.00019 -0.02011 0.00449 -0.01561 -2.81926 D9 -3.13806 -0.00009 -0.00291 0.00240 -0.00053 -3.13860 D10 0.00578 -0.00012 -0.00332 0.00251 -0.00083 0.00495 D11 -0.02929 0.00022 0.00473 0.00207 0.00680 -0.02249 D12 3.11456 0.00018 0.00432 0.00218 0.00650 3.12106 D13 3.13007 0.00009 0.00403 -0.00382 0.00020 3.13027 D14 0.02420 0.00007 0.00349 -0.00468 -0.00121 0.02299 D15 0.02351 -0.00022 -0.00412 -0.00339 -0.00751 0.01600 D16 -3.08236 -0.00024 -0.00466 -0.00425 -0.00892 -3.09128 D17 0.01352 -0.00006 -0.00200 0.00120 -0.00081 0.01271 D18 -3.13029 -0.00002 -0.00160 0.00108 -0.00052 -3.13081 D19 -0.01209 0.00008 0.00165 0.00183 0.00348 -0.00861 D20 3.13991 -0.00002 0.00012 0.00039 0.00051 3.14042 D21 3.11844 0.00011 0.00221 0.00236 0.00456 3.12301 D22 -0.01274 0.00001 0.00068 0.00091 0.00159 -0.01115 D23 -0.00454 0.00008 0.00120 0.00159 0.00279 -0.00175 D24 3.10155 0.00010 0.00179 0.00246 0.00425 3.10580 D25 -3.13500 0.00006 0.00063 0.00107 0.00170 -3.13330 D26 -0.02890 0.00008 0.00123 0.00193 0.00316 -0.02575 D27 0.00781 -0.00009 -0.00128 -0.00320 -0.00448 0.00333 D28 3.13940 0.00000 0.00019 -0.00181 -0.00162 3.13779 Item Value Threshold Converged? Maximum Force 0.000616 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.059441 0.001800 NO RMS Displacement 0.010401 0.001200 NO Predicted change in Energy=-2.360212D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.648892 -0.466081 0.961661 2 6 0 0.527099 0.195673 0.686086 3 6 0 1.575472 0.157432 1.759773 4 6 0 2.640684 1.065583 1.668083 5 6 0 2.618901 -0.685617 3.755463 6 6 0 3.617712 0.272120 3.573859 7 7 0 3.640623 1.137205 2.550958 8 6 0 1.579687 -0.743712 2.830044 9 1 0 0.805234 -1.500111 2.925895 10 1 0 -1.386533 -0.319093 0.284283 11 1 0 -0.946369 -0.598997 1.917825 12 8 0 0.719036 0.751919 -0.386798 13 1 0 2.665968 1.760941 0.833302 14 1 0 4.443815 0.345322 4.279430 15 1 0 2.661739 -1.372585 4.595227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.377249 0.000000 3 C 2.444084 1.501117 0.000000 4 C 3.696801 2.487630 1.402791 0.000000 5 C 4.304881 3.817510 2.404632 2.724762 0.000000 6 C 5.056919 4.230481 2.734009 2.283889 1.395659 7 N 4.847301 3.749435 2.418838 1.335843 2.411934 8 C 2.921387 2.566504 1.399128 2.397794 1.392746 9 H 2.653661 2.823081 2.168076 3.396138 2.154291 10 H 1.012205 2.021983 3.343295 4.477802 5.312902 11 H 1.010153 2.078410 2.637584 3.962341 4.011928 12 O 2.274443 1.223654 2.386350 2.830840 4.778527 13 H 3.995547 2.654524 2.149133 1.086749 3.811416 14 H 6.132017 5.317441 3.822481 3.254103 2.160483 15 H 4.998483 4.722024 3.400107 3.809630 1.085801 6 7 8 9 10 6 C 0.000000 7 N 1.339859 0.000000 8 C 2.395563 2.804139 0.000000 9 H 3.386841 3.890430 1.086786 0.000000 10 H 6.017750 5.703588 3.931878 3.629980 0.000000 11 H 4.932761 4.945276 2.689618 2.212764 1.714803 12 O 4.931464 4.161073 3.650439 4.006620 2.455776 13 H 3.260838 2.071074 3.382348 4.298341 4.588107 14 H 1.088868 2.063931 3.389682 4.298482 7.098986 15 H 2.159197 3.381759 2.163837 2.499909 6.006879 11 12 13 14 15 11 H 0.000000 12 O 3.147989 0.000000 13 H 4.449098 2.509445 0.000000 14 H 5.960117 5.984395 4.128017 0.000000 15 H 4.559097 5.753972 4.896028 2.495341 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8831521 1.2279105 0.9431062 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1161448548 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.49D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.000398 0.003701 -0.001470 Rot= 1.000000 -0.000249 0.000051 0.000123 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.985401276 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000268931 0.000451046 -0.000076640 2 6 -0.000145982 -0.000603815 -0.000079062 3 6 0.000411457 -0.000179308 -0.000414816 4 6 -0.000080002 0.000370371 0.000279500 5 6 0.000000399 0.000027038 0.000007090 6 6 -0.000040466 -0.000005025 0.000105689 7 7 -0.000048235 0.000050759 -0.000137290 8 6 -0.000002911 -0.000059425 -0.000065711 9 1 0.000048282 -0.000055796 0.000100256 10 1 0.000013551 -0.000123325 0.000127629 11 1 0.000008005 0.000101361 -0.000053986 12 8 0.000125062 0.000026479 0.000257995 13 1 0.000012067 0.000038531 -0.000029830 14 1 -0.000012511 -0.000009533 -0.000014347 15 1 -0.000019787 -0.000029356 -0.000006476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000603815 RMS 0.000180237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000515209 RMS 0.000130152 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 40 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.98D-05 DEPred=-2.36D-05 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 5.81D-02 DXNew= 6.4392D-01 1.7439D-01 Trust test= 8.38D-01 RLast= 5.81D-02 DXMaxT set to 3.83D-01 ITU= 1 1 0 Eigenvalues --- 0.00796 0.01294 0.01754 0.01773 0.02125 Eigenvalues --- 0.02430 0.02696 0.02811 0.03537 0.03801 Eigenvalues --- 0.04382 0.11270 0.12440 0.13100 0.13666 Eigenvalues --- 0.15707 0.15923 0.19483 0.21392 0.22085 Eigenvalues --- 0.23861 0.24795 0.26017 0.31033 0.34035 Eigenvalues --- 0.35007 0.35296 0.35361 0.35592 0.41170 Eigenvalues --- 0.43496 0.44806 0.46312 0.46972 0.49137 Eigenvalues --- 0.51022 0.57711 0.904251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.08302588D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86704 0.13296 Iteration 1 RMS(Cart)= 0.00130850 RMS(Int)= 0.00000216 Iteration 2 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60262 -0.00001 -0.00004 0.00007 0.00003 2.60265 R2 1.91279 -0.00011 -0.00013 -0.00003 -0.00016 1.91263 R3 1.90891 -0.00007 -0.00006 0.00006 0.00000 1.90892 R4 2.83670 0.00006 -0.00015 0.00028 0.00014 2.83684 R5 2.31237 -0.00019 -0.00004 -0.00012 -0.00016 2.31221 R6 2.65089 0.00015 0.00012 0.00025 0.00037 2.65126 R7 2.64397 0.00009 0.00009 -0.00002 0.00007 2.64403 R8 2.52438 -0.00008 -0.00007 -0.00015 -0.00022 2.52416 R9 2.05366 0.00005 0.00006 0.00006 0.00011 2.05377 R10 2.63741 -0.00001 -0.00002 -0.00011 -0.00013 2.63728 R11 2.63191 -0.00004 -0.00001 0.00004 0.00003 2.63194 R12 2.05187 0.00001 0.00002 0.00002 0.00004 2.05191 R13 2.53197 0.00010 0.00012 0.00015 0.00027 2.53224 R14 2.05766 -0.00002 -0.00002 -0.00003 -0.00005 2.05761 R15 2.05373 0.00001 0.00005 0.00000 0.00004 2.05377 A1 2.00267 0.00019 0.00005 0.00054 0.00060 2.00327 A2 2.09910 -0.00013 -0.00083 -0.00076 -0.00159 2.09751 A3 2.02411 -0.00006 -0.00020 -0.00085 -0.00105 2.02305 A4 2.02749 0.00036 -0.00016 0.00118 0.00102 2.02850 A5 2.12679 0.00007 0.00033 0.00020 0.00053 2.12732 A6 2.12841 -0.00042 -0.00020 -0.00134 -0.00153 2.12688 A7 2.05679 -0.00001 0.00040 -0.00012 0.00027 2.05706 A8 2.17202 0.00001 -0.00053 0.00025 -0.00028 2.17174 A9 2.05407 0.00000 0.00010 -0.00009 0.00001 2.05408 A10 2.16509 -0.00002 -0.00013 0.00003 -0.00010 2.16499 A11 2.07385 0.00003 0.00001 0.00011 0.00012 2.07398 A12 2.04424 -0.00001 0.00011 -0.00014 -0.00002 2.04422 A13 2.06708 0.00002 -0.00003 0.00008 0.00006 2.06714 A14 2.10199 0.00003 0.00001 0.00025 0.00026 2.10225 A15 2.11407 -0.00005 0.00002 -0.00034 -0.00032 2.11375 A16 2.15873 0.00002 0.00006 -0.00008 -0.00002 2.15871 A17 2.09991 -0.00002 -0.00006 0.00006 0.00000 2.09991 A18 2.02452 0.00000 -0.00001 0.00002 0.00002 2.02454 A19 2.04558 0.00000 0.00003 0.00004 0.00007 2.04565 A20 2.07563 -0.00001 -0.00006 0.00002 -0.00004 2.07559 A21 2.11016 0.00013 -0.00017 0.00096 0.00079 2.11096 A22 2.09688 -0.00012 0.00022 -0.00095 -0.00073 2.09615 D1 2.99806 -0.00011 0.00291 -0.00161 0.00130 2.99936 D2 -0.17667 0.00019 0.00186 -0.00020 0.00166 -0.17500 D3 0.45290 -0.00008 0.00462 0.00047 0.00508 0.45798 D4 -2.72183 0.00021 0.00356 0.00188 0.00545 -2.71638 D5 -2.87979 0.00052 0.00000 0.00000 0.00000 -2.87979 D6 0.28916 0.00034 0.00103 -0.00153 -0.00050 0.28866 D7 0.29496 0.00021 0.00104 -0.00145 -0.00041 0.29456 D8 -2.81926 0.00004 0.00208 -0.00299 -0.00091 -2.82017 D9 -3.13860 -0.00011 0.00007 -0.00145 -0.00138 -3.13997 D10 0.00495 -0.00011 0.00011 -0.00118 -0.00108 0.00387 D11 -0.02249 0.00006 -0.00090 -0.00001 -0.00091 -0.02340 D12 3.12106 0.00006 -0.00086 0.00025 -0.00061 3.12045 D13 3.13027 0.00013 -0.00003 0.00174 0.00171 3.13198 D14 0.02299 0.00012 0.00016 0.00082 0.00098 0.02397 D15 0.01600 -0.00005 0.00100 0.00021 0.00121 0.01721 D16 -3.09128 -0.00006 0.00119 -0.00071 0.00048 -3.09080 D17 0.01271 -0.00004 0.00011 -0.00023 -0.00012 0.01259 D18 -3.13081 -0.00004 0.00007 -0.00049 -0.00042 -3.13123 D19 -0.00861 0.00000 -0.00046 -0.00008 -0.00055 -0.00915 D20 3.14042 0.00001 -0.00007 0.00029 0.00023 3.14065 D21 3.12301 0.00001 -0.00061 -0.00019 -0.00080 3.12221 D22 -0.01115 0.00001 -0.00021 0.00019 -0.00002 -0.01117 D23 -0.00175 0.00002 -0.00037 -0.00017 -0.00054 -0.00229 D24 3.10580 0.00004 -0.00056 0.00078 0.00022 3.10601 D25 -3.13330 0.00001 -0.00023 -0.00007 -0.00029 -3.13359 D26 -0.02575 0.00003 -0.00042 0.00089 0.00047 -0.02528 D27 0.00333 0.00000 0.00060 0.00028 0.00087 0.00421 D28 3.13779 0.00000 0.00022 -0.00008 0.00013 3.13792 Item Value Threshold Converged? Maximum Force 0.000412 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.006485 0.001800 NO RMS Displacement 0.001309 0.001200 NO Predicted change in Energy=-1.426451D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.649515 -0.466495 0.961407 2 6 0 0.526623 0.195310 0.686509 3 6 0 1.575867 0.156807 1.759437 4 6 0 2.641087 1.065241 1.667687 5 6 0 2.619184 -0.685694 3.755435 6 6 0 3.617398 0.272649 3.574278 7 7 0 3.640589 1.137316 2.550843 8 6 0 1.580472 -0.744657 2.829483 9 1 0 0.806733 -1.501757 2.925815 10 1 0 -1.386987 -0.320120 0.283841 11 1 0 -0.947991 -0.595565 1.917789 12 8 0 0.719180 0.752913 -0.385462 13 1 0 2.666475 1.760531 0.832772 14 1 0 4.443155 0.346345 4.280157 15 1 0 2.661907 -1.372824 4.595100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.377263 0.000000 3 C 2.444929 1.501189 0.000000 4 C 3.697717 2.488061 1.402985 0.000000 5 C 4.305697 3.817497 2.404646 2.724875 0.000000 6 C 5.057665 4.230612 2.734030 2.283960 1.395590 7 N 4.848041 3.749653 2.418843 1.335726 2.411986 8 C 2.922314 2.566412 1.399163 2.398000 1.392762 9 H 2.655433 2.823648 2.168603 3.396648 2.153881 10 H 1.012119 2.022304 3.344150 4.478798 5.313662 11 H 1.010155 2.077503 2.638370 3.962614 4.013701 12 O 2.274717 1.223569 2.385340 2.829611 4.777722 13 H 3.996496 2.655236 2.149434 1.086809 3.811588 14 H 6.132707 5.317550 3.822473 3.254114 2.160396 15 H 4.999067 4.721818 3.400035 3.809769 1.085823 6 7 8 9 10 6 C 0.000000 7 N 1.340002 0.000000 8 C 2.395558 2.804201 0.000000 9 H 3.386570 3.890507 1.086808 0.000000 10 H 6.018489 5.704378 3.932726 3.631625 0.000000 11 H 4.933612 4.945573 2.691939 2.217286 1.714168 12 O 4.930503 4.159842 3.649714 4.006964 2.456686 13 H 3.260966 2.071005 3.382635 4.299069 4.589225 14 H 1.088839 2.064043 3.389645 4.298056 7.099667 15 H 2.159311 3.381953 2.163677 2.498961 6.007385 11 12 13 14 15 11 H 0.000000 12 O 3.146874 0.000000 13 H 4.448911 2.508256 0.000000 14 H 5.960908 5.983418 4.128072 0.000000 15 H 4.561084 5.753168 4.896228 2.495511 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8827334 1.2279438 0.9430954 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1099642277 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.49D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.000106 0.000170 0.000276 Rot= 1.000000 -0.000102 -0.000031 -0.000069 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.985402672 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000183117 0.000368503 0.000156902 2 6 0.000132848 -0.000366170 -0.000134445 3 6 0.000258969 -0.000310192 -0.000278141 4 6 -0.000244000 0.000333727 0.000244870 5 6 0.000015551 -0.000003820 -0.000001762 6 6 0.000005182 -0.000000757 0.000005646 7 7 -0.000005803 0.000001301 -0.000008969 8 6 0.000007684 0.000002453 0.000005990 9 1 -0.000000153 -0.000000986 0.000003837 10 1 0.000010554 -0.000013632 0.000019605 11 1 0.000011858 -0.000005289 -0.000003892 12 8 0.000000295 -0.000017662 -0.000009950 13 1 -0.000010322 0.000000790 0.000001585 14 1 -0.000004726 0.000013703 0.000000121 15 1 0.000005179 -0.000001969 -0.000001398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368503 RMS 0.000136418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000482359 RMS 0.000088823 Search for a local minimum. Step number 4 out of a maximum of 75 on scan point 40 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.40D-06 DEPred=-1.43D-06 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 9.12D-03 DXNew= 6.4392D-01 2.7368D-02 Trust test= 9.79D-01 RLast= 9.12D-03 DXMaxT set to 3.83D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00789 0.01314 0.01754 0.01768 0.02120 Eigenvalues --- 0.02429 0.02704 0.02840 0.03545 0.03828 Eigenvalues --- 0.04375 0.11211 0.12187 0.13017 0.13697 Eigenvalues --- 0.15699 0.15919 0.19695 0.21467 0.22113 Eigenvalues --- 0.23866 0.24658 0.25838 0.31034 0.34002 Eigenvalues --- 0.35006 0.35294 0.35361 0.35590 0.41172 Eigenvalues --- 0.43514 0.44648 0.46317 0.47028 0.48986 Eigenvalues --- 0.50908 0.57699 0.903921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.46402454D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96299 0.03050 0.00652 Iteration 1 RMS(Cart)= 0.00017471 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60265 -0.00001 0.00000 0.00000 0.00000 2.60265 R2 1.91263 -0.00002 0.00000 -0.00004 -0.00004 1.91259 R3 1.90892 -0.00001 0.00000 0.00000 -0.00001 1.90891 R4 2.83684 0.00000 -0.00001 0.00003 0.00001 2.83685 R5 2.31221 0.00000 0.00000 -0.00001 0.00000 2.31221 R6 2.65126 0.00000 -0.00001 0.00003 0.00003 2.65128 R7 2.64403 0.00001 0.00000 0.00001 0.00001 2.64404 R8 2.52416 0.00000 0.00000 -0.00001 -0.00001 2.52415 R9 2.05377 0.00000 0.00000 -0.00001 -0.00001 2.05376 R10 2.63728 0.00000 0.00000 -0.00001 0.00000 2.63728 R11 2.63194 0.00001 0.00000 0.00002 0.00002 2.63196 R12 2.05191 0.00000 0.00000 0.00001 0.00001 2.05191 R13 2.53224 0.00001 0.00000 0.00002 0.00002 2.53225 R14 2.05761 0.00000 0.00000 -0.00001 -0.00001 2.05760 R15 2.05377 0.00000 0.00000 0.00001 0.00001 2.05378 A1 2.00327 0.00001 -0.00002 0.00011 0.00009 2.00337 A2 2.09751 -0.00002 0.00002 -0.00020 -0.00018 2.09733 A3 2.02305 0.00000 0.00003 -0.00007 -0.00004 2.02302 A4 2.02850 -0.00001 -0.00005 -0.00001 -0.00006 2.02844 A5 2.12732 0.00001 0.00000 0.00002 0.00002 2.12734 A6 2.12688 0.00001 0.00005 -0.00001 0.00003 2.12691 A7 2.05706 -0.00002 0.00001 -0.00010 -0.00009 2.05697 A8 2.17174 0.00002 -0.00002 0.00011 0.00009 2.17184 A9 2.05408 0.00000 0.00000 -0.00001 -0.00001 2.05407 A10 2.16499 0.00000 0.00000 -0.00001 -0.00001 2.16497 A11 2.07398 0.00000 0.00000 -0.00002 -0.00002 2.07396 A12 2.04422 0.00001 0.00001 0.00003 0.00004 2.04425 A13 2.06714 0.00000 0.00000 0.00000 -0.00001 2.06713 A14 2.10225 0.00000 -0.00001 0.00003 0.00002 2.10227 A15 2.11375 0.00000 0.00001 -0.00003 -0.00001 2.11374 A16 2.15871 0.00000 0.00000 -0.00001 -0.00001 2.15870 A17 2.09991 0.00000 0.00000 0.00002 0.00002 2.09993 A18 2.02454 0.00000 0.00000 0.00000 -0.00001 2.02453 A19 2.04565 0.00001 0.00000 0.00003 0.00002 2.04568 A20 2.07559 0.00000 0.00000 0.00002 0.00002 2.07560 A21 2.11096 0.00000 -0.00004 0.00003 -0.00001 2.11095 A22 2.09615 0.00000 0.00004 -0.00005 -0.00001 2.09614 D1 2.99936 -0.00013 0.00009 -0.00007 0.00002 2.99938 D2 -0.17500 0.00012 0.00003 -0.00033 -0.00030 -0.17531 D3 0.45798 -0.00013 0.00004 0.00020 0.00024 0.45822 D4 -2.71638 0.00013 -0.00003 -0.00006 -0.00009 -2.71647 D5 -2.87979 0.00048 0.00000 0.00000 0.00000 -2.87979 D6 0.28866 0.00031 0.00007 0.00003 0.00010 0.28876 D7 0.29456 0.00023 0.00007 0.00026 0.00033 0.29489 D8 -2.82017 0.00006 0.00014 0.00029 0.00043 -2.81975 D9 -3.13997 -0.00008 0.00005 0.00017 0.00023 -3.13975 D10 0.00387 -0.00009 0.00005 0.00009 0.00013 0.00401 D11 -0.02340 0.00009 -0.00001 0.00015 0.00014 -0.02327 D12 3.12045 0.00007 -0.00002 0.00006 0.00004 3.12049 D13 3.13198 0.00009 -0.00006 -0.00022 -0.00029 3.13170 D14 0.02397 0.00010 -0.00003 -0.00028 -0.00031 0.02366 D15 0.01721 -0.00008 0.00000 -0.00019 -0.00019 0.01703 D16 -3.09080 -0.00007 0.00004 -0.00025 -0.00021 -3.09101 D17 0.01259 -0.00003 0.00001 -0.00005 -0.00004 0.01255 D18 -3.13123 -0.00002 0.00002 0.00003 0.00005 -3.13117 D19 -0.00915 0.00002 0.00000 -0.00005 -0.00005 -0.00921 D20 3.14065 -0.00001 -0.00001 -0.00014 -0.00015 3.14049 D21 3.12221 0.00003 0.00000 0.00006 0.00006 3.12227 D22 -0.01117 0.00000 -0.00001 -0.00003 -0.00004 -0.01121 D23 -0.00229 0.00004 0.00000 0.00015 0.00015 -0.00214 D24 3.10601 0.00003 -0.00004 0.00021 0.00017 3.10619 D25 -3.13359 0.00002 0.00000 0.00003 0.00003 -3.13355 D26 -0.02528 0.00001 -0.00004 0.00009 0.00006 -0.02523 D27 0.00421 -0.00002 0.00000 0.00000 0.00000 0.00420 D28 3.13792 0.00001 0.00001 0.00008 0.00009 3.13801 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000547 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-1.694745D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3773 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0121 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0102 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5012 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2236 -DE/DX = 0.0 ! ! R6 R(3,4) 1.403 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3992 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3357 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0868 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3956 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3928 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0858 -DE/DX = 0.0 ! ! R13 R(6,7) 1.34 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,10) 114.7791 -DE/DX = 0.0 ! ! A2 A(2,1,11) 120.1785 -DE/DX = 0.0 ! ! A3 A(10,1,11) 115.9125 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.2247 -DE/DX = 0.0 ! ! A5 A(1,2,12) 121.8867 -DE/DX = 0.0 ! ! A6 A(3,2,12) 121.861 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.8609 -DE/DX = 0.0 ! ! A8 A(2,3,8) 124.4318 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.6903 -DE/DX = 0.0 ! ! A10 A(3,4,7) 124.0445 -DE/DX = 0.0 ! ! A11 A(3,4,13) 118.8303 -DE/DX = 0.0 ! ! A12 A(7,4,13) 117.1251 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.4382 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.4502 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.1089 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.6848 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.316 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.9976 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.2074 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.9225 -DE/DX = 0.0 ! ! A21 A(3,8,9) 120.9489 -DE/DX = 0.0 ! ! A22 A(5,8,9) 120.1006 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 171.8506 -DE/DX = -0.0001 ! ! D2 D(10,1,2,12) -10.0269 -DE/DX = 0.0001 ! ! D3 D(11,1,2,3) 26.2404 -DE/DX = -0.0001 ! ! D4 D(11,1,2,12) -155.6372 -DE/DX = 0.0001 ! ! D5 D(1,2,3,4) -165.0 -DE/DX = 0.0005 ! ! D6 D(1,2,3,8) 16.5391 -DE/DX = 0.0003 ! ! D7 D(12,2,3,4) 16.877 -DE/DX = 0.0002 ! ! D8 D(12,2,3,8) -161.5839 -DE/DX = 0.0001 ! ! D9 D(2,3,4,7) -179.9073 -DE/DX = -0.0001 ! ! D10 D(2,3,4,13) 0.222 -DE/DX = -0.0001 ! ! D11 D(8,3,4,7) -1.341 -DE/DX = 0.0001 ! ! D12 D(8,3,4,13) 178.7884 -DE/DX = 0.0001 ! ! D13 D(2,3,8,5) 179.4495 -DE/DX = 0.0001 ! ! D14 D(2,3,8,9) 1.3734 -DE/DX = 0.0001 ! ! D15 D(4,3,8,5) 0.9862 -DE/DX = -0.0001 ! ! D16 D(4,3,8,9) -177.0899 -DE/DX = -0.0001 ! ! D17 D(3,4,7,6) 0.7212 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) -179.4061 -DE/DX = 0.0 ! ! D19 D(8,5,6,7) -0.5244 -DE/DX = 0.0 ! ! D20 D(8,5,6,14) 179.9457 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) 178.8896 -DE/DX = 0.0 ! ! D22 D(15,5,6,14) -0.6402 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) -0.1313 -DE/DX = 0.0 ! ! D24 D(6,5,8,9) 177.9615 -DE/DX = 0.0 ! ! D25 D(15,5,8,3) -179.5413 -DE/DX = 0.0 ! ! D26 D(15,5,8,9) -1.4485 -DE/DX = 0.0 ! ! D27 D(5,6,7,4) 0.2409 -DE/DX = 0.0 ! ! D28 D(14,6,7,4) 179.7894 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01471164 RMS(Int)= 0.00798242 Iteration 2 RMS(Cart)= 0.00018968 RMS(Int)= 0.00798158 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00798158 Iteration 1 RMS(Cart)= 0.00800792 RMS(Int)= 0.00434022 Iteration 2 RMS(Cart)= 0.00435775 RMS(Int)= 0.00484876 Iteration 3 RMS(Cart)= 0.00237065 RMS(Int)= 0.00547490 Iteration 4 RMS(Cart)= 0.00128941 RMS(Int)= 0.00588639 Iteration 5 RMS(Cart)= 0.00070124 RMS(Int)= 0.00612657 Iteration 6 RMS(Cart)= 0.00038134 RMS(Int)= 0.00626141 Iteration 7 RMS(Cart)= 0.00020737 RMS(Int)= 0.00633590 Iteration 8 RMS(Cart)= 0.00011277 RMS(Int)= 0.00637673 Iteration 9 RMS(Cart)= 0.00006132 RMS(Int)= 0.00639903 Iteration 10 RMS(Cart)= 0.00003334 RMS(Int)= 0.00641118 Iteration 11 RMS(Cart)= 0.00001813 RMS(Int)= 0.00641780 Iteration 12 RMS(Cart)= 0.00000986 RMS(Int)= 0.00642140 Iteration 13 RMS(Cart)= 0.00000536 RMS(Int)= 0.00642336 Iteration 14 RMS(Cart)= 0.00000292 RMS(Int)= 0.00642442 Iteration 15 RMS(Cart)= 0.00000159 RMS(Int)= 0.00642500 Iteration 16 RMS(Cart)= 0.00000086 RMS(Int)= 0.00642532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.660308 -0.441587 0.974406 2 6 0 0.539713 0.162557 0.670720 3 6 0 1.589685 0.128590 1.743099 4 6 0 2.632822 1.063945 1.669133 5 6 0 2.625044 -0.693528 3.751649 6 6 0 3.606874 0.283727 3.582008 7 7 0 3.621925 1.153111 2.562388 8 6 0 1.596726 -0.770156 2.815399 9 1 0 0.834080 -1.539279 2.904915 10 1 0 -1.399831 -0.277476 0.303175 11 1 0 -0.951274 -0.537283 1.937054 12 8 0 0.733845 0.710051 -0.406171 13 1 0 2.649755 1.765577 0.839325 14 1 0 4.423722 0.372016 4.296542 15 1 0 2.671397 -1.380264 4.591449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.377412 0.000000 3 C 2.445089 1.501197 0.000000 4 C 3.687001 2.488059 1.403030 0.000000 5 C 4.309302 3.817540 2.404604 2.725003 0.000000 6 C 5.053168 4.230574 2.733990 2.283989 1.395635 7 N 4.837588 3.749618 2.418858 1.335732 2.412091 8 C 2.931111 2.566492 1.399151 2.398197 1.392793 9 H 2.676749 2.823920 2.168535 3.396970 2.154020 10 H 1.012115 2.022510 3.342974 4.464028 5.316454 11 H 1.010203 2.077599 2.633909 3.934648 4.013379 12 O 2.275066 1.223573 2.385355 2.835180 4.778507 13 H 3.980746 2.655255 2.149484 1.086810 3.811750 14 H 6.127471 5.317518 3.822446 3.254131 2.160449 15 H 5.006433 4.721916 3.399976 3.809931 1.085826 6 7 8 9 10 6 C 0.000000 7 N 1.340029 0.000000 8 C 2.395632 2.804354 0.000000 9 H 3.386767 3.890805 1.086826 0.000000 10 H 6.011055 5.689345 3.941238 3.653978 0.000000 11 H 4.914940 4.915549 2.705184 2.264561 1.714136 12 O 4.933722 4.165291 3.648848 4.004101 2.455800 13 H 3.261022 2.071033 3.382851 4.299466 4.567348 14 H 1.088851 2.064044 3.389727 4.298280 7.091022 15 H 2.159387 3.382096 2.163678 2.499083 6.015008 11 12 13 14 15 11 H 0.000000 12 O 3.144229 0.000000 13 H 4.413115 2.517162 0.000000 14 H 5.940084 5.987067 4.128114 0.000000 15 H 4.569483 5.753236 4.896449 2.495616 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8805379 1.2254912 0.9451184 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0726142416 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.49D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.012476 -0.033935 -0.013385 Rot= 0.999997 0.002068 0.001347 -0.000753 Ang= 0.30 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.985333576 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000510730 -0.001238763 -0.000243704 2 6 -0.001582390 0.004536547 0.001585714 3 6 -0.000538134 -0.000316474 0.000465229 4 6 0.000316067 -0.000444528 -0.000481835 5 6 0.000049717 0.000096934 -0.000003187 6 6 -0.000023303 0.000056675 0.000088124 7 7 -0.000196684 0.000075914 0.000106777 8 6 0.000325451 -0.000520992 -0.000312670 9 1 -0.000179912 -0.000011276 -0.000246981 10 1 0.000095348 -0.000032627 -0.000053806 11 1 0.000316357 -0.000251653 0.000045240 12 8 0.000797070 -0.001932144 -0.000858589 13 1 0.000060230 0.000010037 -0.000045202 14 1 0.000044867 -0.000045043 -0.000061719 15 1 0.000004585 0.000017392 0.000016606 ------------------------------------------------------------------- Cartesian Forces: Max 0.004536547 RMS 0.000876047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001286420 RMS 0.000423952 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 41 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00789 0.01313 0.01753 0.01768 0.02120 Eigenvalues --- 0.02428 0.02704 0.02839 0.03545 0.03828 Eigenvalues --- 0.04372 0.11211 0.12188 0.13017 0.13697 Eigenvalues --- 0.15699 0.15920 0.19703 0.21474 0.22114 Eigenvalues --- 0.23893 0.24658 0.25839 0.31034 0.33996 Eigenvalues --- 0.35006 0.35294 0.35359 0.35589 0.41150 Eigenvalues --- 0.43515 0.44648 0.46316 0.47028 0.48986 Eigenvalues --- 0.50910 0.57700 0.903931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.98002386D-04 EMin= 7.89445028D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01454538 RMS(Int)= 0.00024903 Iteration 2 RMS(Cart)= 0.00025090 RMS(Int)= 0.00004752 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004752 Iteration 1 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60293 -0.00020 0.00000 -0.00049 -0.00049 2.60244 R2 1.91262 -0.00004 0.00000 0.00003 0.00003 1.91265 R3 1.90901 -0.00003 0.00000 -0.00002 -0.00002 1.90899 R4 2.83685 -0.00041 0.00000 -0.00085 -0.00085 2.83600 R5 2.31222 0.00002 0.00000 -0.00032 -0.00032 2.31190 R6 2.65134 -0.00008 0.00000 -0.00052 -0.00051 2.65083 R7 2.64401 -0.00017 0.00000 -0.00022 -0.00021 2.64380 R8 2.52417 -0.00002 0.00000 -0.00004 -0.00004 2.52413 R9 2.05377 0.00004 0.00000 0.00030 0.00030 2.05407 R10 2.63737 0.00002 0.00000 0.00004 0.00003 2.63740 R11 2.63200 0.00004 0.00000 0.00006 0.00007 2.63206 R12 2.05191 0.00000 0.00000 0.00001 0.00001 2.05192 R13 2.53229 0.00005 0.00000 0.00005 0.00004 2.53233 R14 2.05763 -0.00001 0.00000 -0.00001 -0.00001 2.05762 R15 2.05380 0.00012 0.00000 0.00006 0.00006 2.05386 A1 2.00340 0.00003 0.00000 0.00279 0.00277 2.00617 A2 2.09738 -0.00014 0.00000 -0.00033 -0.00035 2.09703 A3 2.02293 0.00022 0.00000 0.00309 0.00307 2.02600 A4 2.02854 -0.00096 0.00000 -0.00379 -0.00400 2.02455 A5 2.12766 0.00052 0.00000 0.00250 0.00229 2.12996 A6 2.12688 0.00047 0.00000 0.00178 0.00157 2.12845 A7 2.05700 0.00030 0.00000 0.00276 0.00269 2.05969 A8 2.17187 -0.00051 0.00000 -0.00379 -0.00385 2.16801 A9 2.05431 0.00022 0.00000 0.00110 0.00105 2.05537 A10 2.16494 -0.00017 0.00000 -0.00075 -0.00074 2.16419 A11 2.07399 0.00013 0.00000 0.00133 0.00133 2.07532 A12 2.04425 0.00004 0.00000 -0.00058 -0.00058 2.04367 A13 2.06715 -0.00005 0.00000 -0.00009 -0.00009 2.06705 A14 2.10231 0.00001 0.00000 -0.00029 -0.00029 2.10202 A15 2.11370 0.00003 0.00000 0.00038 0.00038 2.11408 A16 2.15877 0.00000 0.00000 0.00020 0.00019 2.15897 A17 2.09992 0.00001 0.00000 -0.00008 -0.00008 2.09983 A18 2.02449 -0.00001 0.00000 -0.00013 -0.00013 2.02436 A19 2.04566 0.00006 0.00000 0.00009 0.00009 2.04574 A20 2.07550 -0.00006 0.00000 -0.00063 -0.00062 2.07488 A21 2.11084 -0.00026 0.00000 -0.00282 -0.00282 2.10801 A22 2.09631 0.00032 0.00000 0.00348 0.00347 2.09978 D1 2.97546 0.00105 0.00000 0.02214 0.02215 2.99761 D2 -0.15142 -0.00103 0.00000 -0.01504 -0.01504 -0.16646 D3 0.43435 0.00080 0.00000 0.01169 0.01169 0.44605 D4 -2.69252 -0.00129 0.00000 -0.02549 -0.02550 -2.71802 D5 -2.79253 -0.00121 0.00000 0.00000 0.00001 -2.79252 D6 0.34493 -0.00084 0.00000 0.02098 0.02097 0.36590 D7 0.33435 0.00087 0.00000 0.03718 0.03717 0.37153 D8 -2.81137 0.00125 0.00000 0.05815 0.05814 -2.75323 D9 3.12900 0.00006 0.00000 0.00779 0.00783 3.13684 D10 -0.01237 0.00015 0.00000 0.00933 0.00937 -0.00301 D11 -0.00874 -0.00029 0.00000 -0.01174 -0.01175 -0.02048 D12 3.13307 -0.00020 0.00000 -0.01020 -0.01021 3.12286 D13 -3.13433 -0.00014 0.00000 -0.01188 -0.01185 3.13700 D14 0.04239 -0.00019 0.00000 -0.01290 -0.01288 0.02951 D15 0.00313 0.00024 0.00000 0.00907 0.00907 0.01221 D16 -3.10333 0.00019 0.00000 0.00805 0.00805 -3.09528 D17 0.00677 0.00015 0.00000 0.00660 0.00660 0.01338 D18 -3.13503 0.00006 0.00000 0.00508 0.00510 -3.12994 D19 -0.00581 -0.00006 0.00000 -0.00309 -0.00310 -0.00891 D20 3.13981 0.00005 0.00000 0.00053 0.00052 3.14033 D21 3.12745 -0.00008 0.00000 -0.00415 -0.00415 3.12331 D22 -0.01011 0.00003 0.00000 -0.00053 -0.00053 -0.01064 D23 0.00355 -0.00008 0.00000 -0.00227 -0.00227 0.00128 D24 3.11032 -0.00004 0.00000 -0.00139 -0.00138 3.10894 D25 -3.12965 -0.00006 0.00000 -0.00121 -0.00121 -3.13086 D26 -0.02289 -0.00002 0.00000 -0.00032 -0.00032 -0.02321 D27 0.00072 0.00003 0.00000 0.00105 0.00105 0.00177 D28 3.13844 -0.00008 0.00000 -0.00243 -0.00243 3.13601 Item Value Threshold Converged? Maximum Force 0.001418 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.069797 0.001800 NO RMS Displacement 0.014574 0.001200 NO Predicted change in Energy=-9.979352D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.661562 -0.434312 0.983052 2 6 0 0.537793 0.167640 0.673622 3 6 0 1.584310 0.140275 1.748935 4 6 0 2.629887 1.072458 1.674531 5 6 0 2.626140 -0.697243 3.747140 6 6 0 3.605932 0.282959 3.582650 7 7 0 3.619347 1.157877 2.567722 8 6 0 1.595917 -0.768553 2.812515 9 1 0 0.833749 -1.539078 2.894042 10 1 0 -1.397486 -0.294495 0.302406 11 1 0 -0.956351 -0.512754 1.946088 12 8 0 0.746969 0.673116 -0.420663 13 1 0 2.648783 1.775805 0.846009 14 1 0 4.424432 0.366939 4.295802 15 1 0 2.676318 -1.390634 4.581237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.377151 0.000000 3 C 2.441448 1.500749 0.000000 4 C 3.685395 2.489452 1.402759 0.000000 5 C 4.303289 3.815198 2.404095 2.725356 0.000000 6 C 5.048158 4.229565 2.733098 2.284052 1.395653 7 N 4.834505 3.750222 2.418120 1.335710 2.412252 8 C 2.924870 2.563386 1.399037 2.398629 1.392828 9 H 2.666148 2.816158 2.166758 3.396092 2.156184 10 H 1.012132 2.024024 3.342541 4.468895 5.312058 11 H 1.010194 2.077155 2.630642 3.930362 4.013984 12 O 2.276131 1.223405 2.385836 2.845117 4.772814 13 H 3.982685 2.659359 2.150194 1.086969 3.812222 14 H 6.122390 5.316567 3.821545 3.254107 2.160410 15 H 5.000293 4.719213 3.399721 3.810239 1.085830 6 7 8 9 10 6 C 0.000000 7 N 1.340052 0.000000 8 C 2.395610 2.804519 0.000000 9 H 3.388067 3.890966 1.086856 0.000000 10 H 6.010628 5.692949 3.935205 3.639227 0.000000 11 H 4.911814 4.910647 2.707434 2.270775 1.715788 12 O 4.934816 4.173248 3.640406 3.986051 2.461258 13 H 3.260970 2.070779 3.383700 4.298516 4.577547 14 H 1.088844 2.063978 3.389688 4.300098 7.090800 15 H 2.159229 3.382079 2.163939 2.502743 6.008810 11 12 13 14 15 11 H 0.000000 12 O 3.147872 0.000000 13 H 4.409611 2.537179 0.000000 14 H 5.936990 5.988533 4.127821 0.000000 15 H 4.572851 5.744602 4.896838 2.495284 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8792301 1.2249699 0.9466232 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1076851935 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.52D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.004383 -0.013039 -0.002094 Rot= 0.999998 0.001948 0.000591 0.000487 Ang= 0.24 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.985435472 A.U. after 12 cycles NFock= 12 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000009630 -0.000148507 -0.000156278 2 6 -0.000058190 0.000292680 0.000063738 3 6 -0.000139931 0.000019316 0.000107521 4 6 0.000086565 -0.000019946 -0.000056279 5 6 0.000052673 -0.000008155 -0.000004528 6 6 0.000018634 -0.000016326 0.000035939 7 7 -0.000004374 -0.000009409 -0.000046528 8 6 0.000017958 -0.000013009 -0.000019088 9 1 -0.000027037 0.000012464 0.000027964 10 1 0.000020117 -0.000026819 0.000062838 11 1 0.000043763 -0.000016557 -0.000007409 12 8 0.000014042 -0.000080133 -0.000020213 13 1 -0.000018566 0.000002333 0.000008755 14 1 -0.000017850 0.000024621 0.000003827 15 1 0.000002565 -0.000012553 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292680 RMS 0.000067936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190419 RMS 0.000041571 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 41 out of 73 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= -1.02D-04 DEPred=-9.98D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.80D-02 DXNew= 6.4392D-01 2.6414D-01 Trust test= 1.02D+00 RLast= 8.80D-02 DXMaxT set to 3.83D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00789 0.01299 0.01751 0.01775 0.02128 Eigenvalues --- 0.02427 0.02707 0.02842 0.03542 0.03836 Eigenvalues --- 0.04283 0.11216 0.12180 0.13022 0.13695 Eigenvalues --- 0.15698 0.15919 0.19701 0.21479 0.22113 Eigenvalues --- 0.23873 0.24660 0.25823 0.31026 0.34014 Eigenvalues --- 0.35008 0.35295 0.35362 0.35588 0.41165 Eigenvalues --- 0.43512 0.44666 0.46316 0.47023 0.48990 Eigenvalues --- 0.50910 0.57699 0.903941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.01892939D-07 EMin= 7.89297300D-03 Quartic linear search produced a step of 0.03076. Iteration 1 RMS(Cart)= 0.00072355 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000152 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60244 -0.00001 -0.00002 -0.00012 -0.00014 2.60230 R2 1.91265 -0.00006 0.00000 -0.00015 -0.00015 1.91250 R3 1.90899 -0.00002 0.00000 -0.00006 -0.00006 1.90893 R4 2.83600 0.00002 -0.00003 0.00018 0.00016 2.83616 R5 2.31190 -0.00001 -0.00001 0.00000 -0.00001 2.31189 R6 2.65083 0.00003 -0.00002 0.00013 0.00011 2.65094 R7 2.64380 0.00002 -0.00001 0.00004 0.00003 2.64383 R8 2.52413 -0.00001 0.00000 -0.00003 -0.00003 2.52409 R9 2.05407 -0.00001 0.00001 -0.00002 -0.00001 2.05406 R10 2.63740 0.00000 0.00000 -0.00003 -0.00003 2.63738 R11 2.63206 0.00004 0.00000 0.00010 0.00010 2.63216 R12 2.05192 0.00001 0.00000 0.00002 0.00002 2.05194 R13 2.53233 0.00003 0.00000 0.00008 0.00008 2.53241 R14 2.05762 -0.00001 0.00000 -0.00003 -0.00003 2.05759 R15 2.05386 0.00001 0.00000 0.00004 0.00004 2.05391 A1 2.00617 0.00006 0.00009 0.00077 0.00085 2.00702 A2 2.09703 -0.00006 -0.00001 -0.00025 -0.00027 2.09676 A3 2.02600 0.00000 0.00009 0.00011 0.00021 2.02620 A4 2.02455 -0.00004 -0.00012 -0.00009 -0.00022 2.02433 A5 2.12996 0.00000 0.00007 0.00004 0.00011 2.13007 A6 2.12845 0.00003 0.00005 0.00004 0.00008 2.12854 A7 2.05969 -0.00003 0.00008 -0.00026 -0.00018 2.05950 A8 2.16801 0.00004 -0.00012 0.00037 0.00025 2.16826 A9 2.05537 -0.00001 0.00003 -0.00010 -0.00007 2.05529 A10 2.16419 0.00000 -0.00002 0.00002 0.00000 2.16420 A11 2.07532 -0.00001 0.00004 -0.00013 -0.00009 2.07523 A12 2.04367 0.00001 -0.00002 0.00010 0.00008 2.04375 A13 2.06705 0.00000 0.00000 0.00001 0.00001 2.06706 A14 2.10202 0.00001 -0.00001 0.00007 0.00006 2.10208 A15 2.11408 -0.00001 0.00001 -0.00008 -0.00007 2.11401 A16 2.15897 -0.00001 0.00001 -0.00007 -0.00007 2.15890 A17 2.09983 0.00001 0.00000 0.00007 0.00007 2.09990 A18 2.02436 0.00000 0.00000 0.00001 0.00001 2.02437 A19 2.04574 0.00002 0.00000 0.00008 0.00008 2.04583 A20 2.07488 0.00001 -0.00002 0.00007 0.00006 2.07494 A21 2.10801 0.00000 -0.00009 0.00016 0.00007 2.10809 A22 2.09978 -0.00001 0.00011 -0.00022 -0.00011 2.09967 D1 2.99761 0.00007 0.00068 -0.00030 0.00039 2.99800 D2 -0.16646 -0.00008 -0.00046 -0.00040 -0.00086 -0.16732 D3 0.44605 0.00006 0.00036 -0.00144 -0.00108 0.44497 D4 -2.71802 -0.00010 -0.00078 -0.00154 -0.00232 -2.72035 D5 -2.79252 -0.00019 0.00000 0.00000 0.00000 -2.79253 D6 0.36590 -0.00013 0.00065 0.00005 0.00070 0.36660 D7 0.37153 -0.00004 0.00114 0.00010 0.00125 0.37277 D8 -2.75323 0.00002 0.00179 0.00015 0.00194 -2.75129 D9 3.13684 0.00005 0.00024 0.00088 0.00112 3.13796 D10 -0.00301 0.00004 0.00029 0.00064 0.00093 -0.00208 D11 -0.02048 -0.00001 -0.00036 0.00084 0.00048 -0.02001 D12 3.12286 -0.00002 -0.00031 0.00060 0.00028 3.12314 D13 3.13700 -0.00005 -0.00036 -0.00085 -0.00122 3.13579 D14 0.02951 -0.00006 -0.00040 -0.00141 -0.00180 0.02771 D15 0.01221 0.00001 0.00028 -0.00080 -0.00052 0.01168 D16 -3.09528 0.00000 0.00025 -0.00135 -0.00111 -3.09639 D17 0.01338 0.00000 0.00020 -0.00044 -0.00024 0.01314 D18 -3.12994 0.00001 0.00016 -0.00020 -0.00005 -3.12998 D19 -0.00891 -0.00001 -0.00010 -0.00004 -0.00013 -0.00904 D20 3.14033 -0.00002 0.00002 -0.00046 -0.00044 3.13989 D21 3.12331 0.00000 -0.00013 0.00044 0.00031 3.12362 D22 -0.01064 -0.00001 -0.00002 0.00002 0.00000 -0.01064 D23 0.00128 0.00000 -0.00007 0.00043 0.00036 0.00165 D24 3.10894 0.00001 -0.00004 0.00099 0.00095 3.10989 D25 -3.13086 -0.00001 -0.00004 -0.00004 -0.00008 -3.13094 D26 -0.02321 0.00000 -0.00001 0.00052 0.00051 -0.02270 D27 0.00177 0.00001 0.00003 0.00003 0.00006 0.00183 D28 3.13601 0.00002 -0.00007 0.00043 0.00036 3.13637 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002235 0.001800 NO RMS Displacement 0.000724 0.001200 YES Predicted change in Energy=-2.919002D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.661563 -0.433949 0.982736 2 6 0 0.537803 0.167886 0.673448 3 6 0 1.583897 0.140689 1.749295 4 6 0 2.629517 1.072917 1.674926 5 6 0 2.626409 -0.697498 3.746983 6 6 0 3.606265 0.282614 3.582447 7 7 0 3.619343 1.157849 2.567734 8 6 0 1.595695 -0.768273 2.812780 9 1 0 0.832993 -1.538235 2.894955 10 1 0 -1.397690 -0.295119 0.302227 11 1 0 -0.955931 -0.512807 1.945835 12 8 0 0.747834 0.671933 -0.421324 13 1 0 2.648110 1.776525 0.846627 14 1 0 4.424901 0.366488 4.295434 15 1 0 2.676593 -1.391020 4.580987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.377077 0.000000 3 C 2.441293 1.500833 0.000000 4 C 3.685238 2.489439 1.402819 0.000000 5 C 4.303636 3.815466 2.404193 2.725399 0.000000 6 C 5.048397 4.229763 2.733232 2.284130 1.395639 7 N 4.834480 3.750232 2.418160 1.335693 2.412231 8 C 2.925072 2.563643 1.399054 2.398642 1.392881 9 H 2.666408 2.816572 2.166837 3.396187 2.156185 10 H 1.012052 2.024429 3.342723 4.469253 5.312403 11 H 1.010164 2.076909 2.629907 3.929803 4.013901 12 O 2.276128 1.223398 2.385961 2.845309 4.772753 13 H 3.982293 2.659155 2.150190 1.086962 3.812259 14 H 6.122645 5.316743 3.821663 3.254152 2.160425 15 H 5.000669 4.719478 3.399794 3.810301 1.085842 6 7 8 9 10 6 C 0.000000 7 N 1.340093 0.000000 8 C 2.395651 2.804487 0.000000 9 H 3.388092 3.890976 1.086880 0.000000 10 H 6.011088 5.693352 3.935366 3.639166 0.000000 11 H 4.911702 4.910294 2.706963 2.269930 1.715805 12 O 4.934813 4.173266 3.640397 3.986202 2.462110 13 H 3.261064 2.070812 3.383686 4.298596 4.577835 14 H 1.088830 2.064006 3.389743 4.300130 7.091262 15 H 2.159264 3.382114 2.163958 2.502646 6.009041 11 12 13 14 15 11 H 0.000000 12 O 3.147994 0.000000 13 H 4.408901 2.537494 0.000000 14 H 5.936929 5.988483 4.127887 0.000000 15 H 4.572802 5.744476 4.896896 2.495386 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8792232 1.2248665 0.9466163 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1019839268 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.52D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.000371 -0.000277 -0.000329 Rot= 1.000000 0.000063 0.000038 0.000037 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.985435765 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000038397 -0.000139790 -0.000052165 2 6 -0.000038807 0.000134073 0.000024716 3 6 -0.000088033 0.000086450 0.000095039 4 6 0.000080219 -0.000095827 -0.000058518 5 6 0.000007600 0.000014025 -0.000003679 6 6 -0.000003191 -0.000003199 -0.000007936 7 7 -0.000011647 0.000017071 -0.000009101 8 6 -0.000004328 0.000003231 -0.000008478 9 1 0.000008342 -0.000003240 0.000000329 10 1 0.000004028 -0.000007284 0.000002700 11 1 0.000000749 -0.000011922 0.000001541 12 8 0.000005150 -0.000004052 0.000021232 13 1 -0.000001704 0.000004769 0.000004097 14 1 -0.000002427 0.000012497 -0.000001946 15 1 0.000005651 -0.000006803 -0.000007829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139790 RMS 0.000044530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000155801 RMS 0.000029290 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 41 out of 73 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= -2.93D-07 DEPred=-2.92D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 4.99D-03 DXMaxT set to 3.83D-01 ITU= 0 1 0 Eigenvalues --- 0.00789 0.01263 0.01719 0.01792 0.02102 Eigenvalues --- 0.02435 0.02703 0.02842 0.03528 0.03802 Eigenvalues --- 0.04361 0.11283 0.12229 0.13030 0.13708 Eigenvalues --- 0.15689 0.15911 0.19691 0.21526 0.22127 Eigenvalues --- 0.23885 0.24668 0.26230 0.30980 0.34022 Eigenvalues --- 0.35001 0.35293 0.35358 0.35602 0.41400 Eigenvalues --- 0.43573 0.44752 0.46307 0.47021 0.48954 Eigenvalues --- 0.50897 0.57960 0.903851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.00243 -0.00243 Iteration 1 RMS(Cart)= 0.00010113 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60230 0.00001 0.00000 0.00003 0.00003 2.60233 R2 1.91250 0.00000 0.00000 0.00000 0.00000 1.91250 R3 1.90893 0.00000 0.00000 0.00001 0.00001 1.90894 R4 2.83616 0.00000 0.00000 -0.00002 -0.00002 2.83614 R5 2.31189 -0.00002 0.00000 -0.00002 -0.00002 2.31187 R6 2.65094 0.00000 0.00000 0.00001 0.00001 2.65095 R7 2.64383 -0.00002 0.00000 -0.00004 -0.00004 2.64379 R8 2.52409 -0.00002 0.00000 -0.00004 -0.00004 2.52405 R9 2.05406 0.00000 0.00000 -0.00001 -0.00001 2.05406 R10 2.63738 0.00000 0.00000 -0.00002 -0.00002 2.63736 R11 2.63216 0.00000 0.00000 0.00000 0.00000 2.63216 R12 2.05194 0.00000 0.00000 0.00000 0.00000 2.05195 R13 2.53241 -0.00001 0.00000 0.00000 0.00001 2.53241 R14 2.05759 0.00000 0.00000 -0.00001 -0.00001 2.05758 R15 2.05391 0.00000 0.00000 0.00000 0.00000 2.05390 A1 2.00702 0.00000 0.00000 -0.00004 -0.00004 2.00698 A2 2.09676 0.00000 0.00000 0.00000 0.00000 2.09677 A3 2.02620 0.00000 0.00000 0.00001 0.00001 2.02621 A4 2.02433 0.00001 0.00000 0.00005 0.00005 2.02438 A5 2.13007 0.00001 0.00000 0.00003 0.00003 2.13010 A6 2.12854 -0.00002 0.00000 -0.00008 -0.00008 2.12846 A7 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 A8 2.16826 0.00000 0.00000 0.00000 0.00000 2.16827 A9 2.05529 0.00000 0.00000 0.00000 0.00000 2.05529 A10 2.16420 0.00001 0.00000 0.00004 0.00004 2.16423 A11 2.07523 0.00000 0.00000 0.00001 0.00001 2.07524 A12 2.04375 -0.00001 0.00000 -0.00004 -0.00004 2.04371 A13 2.06706 0.00000 0.00000 0.00002 0.00002 2.06708 A14 2.10208 0.00000 0.00000 0.00004 0.00004 2.10211 A15 2.11401 -0.00001 0.00000 -0.00005 -0.00005 2.11396 A16 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A17 2.09990 0.00000 0.00000 0.00003 0.00003 2.09993 A18 2.02437 0.00000 0.00000 -0.00003 -0.00003 2.02434 A19 2.04583 -0.00001 0.00000 -0.00003 -0.00003 2.04579 A20 2.07494 -0.00001 0.00000 -0.00002 -0.00002 2.07492 A21 2.10809 0.00001 0.00000 0.00003 0.00003 2.10812 A22 2.09967 0.00000 0.00000 -0.00001 -0.00001 2.09966 D1 2.99800 0.00004 0.00000 -0.00010 -0.00010 2.99790 D2 -0.16732 -0.00004 0.00000 -0.00013 -0.00013 -0.16745 D3 0.44497 0.00004 0.00000 -0.00005 -0.00005 0.44492 D4 -2.72035 -0.00004 -0.00001 -0.00007 -0.00008 -2.72042 D5 -2.79253 -0.00016 0.00000 0.00000 0.00000 -2.79253 D6 0.36660 -0.00010 0.00000 0.00010 0.00011 0.36670 D7 0.37277 -0.00007 0.00000 0.00002 0.00003 0.37280 D8 -2.75129 -0.00001 0.00000 0.00013 0.00013 -2.75116 D9 3.13796 0.00003 0.00000 0.00006 0.00006 3.13802 D10 -0.00208 0.00003 0.00000 0.00000 0.00000 -0.00208 D11 -0.02001 -0.00003 0.00000 -0.00004 -0.00004 -0.02004 D12 3.12314 -0.00002 0.00000 -0.00010 -0.00010 3.12304 D13 3.13579 -0.00003 0.00000 -0.00018 -0.00018 3.13561 D14 0.02771 -0.00003 0.00000 -0.00010 -0.00010 0.02761 D15 0.01168 0.00002 0.00000 -0.00007 -0.00007 0.01161 D16 -3.09639 0.00002 0.00000 0.00000 0.00000 -3.09639 D17 0.01314 0.00001 0.00000 0.00011 0.00011 0.01325 D18 -3.12998 0.00001 0.00000 0.00018 0.00018 -3.12981 D19 -0.00904 -0.00001 0.00000 -0.00002 -0.00002 -0.00905 D20 3.13989 0.00000 0.00000 -0.00009 -0.00009 3.13981 D21 3.12362 -0.00001 0.00000 -0.00010 -0.00010 3.12351 D22 -0.01064 -0.00001 0.00000 -0.00017 -0.00017 -0.01081 D23 0.00165 -0.00001 0.00000 0.00009 0.00010 0.00174 D24 3.10989 -0.00001 0.00000 0.00002 0.00002 3.10991 D25 -3.13094 0.00000 0.00000 0.00018 0.00018 -3.13076 D26 -0.02270 0.00000 0.00000 0.00011 0.00011 -0.02259 D27 0.00183 0.00000 0.00000 -0.00009 -0.00009 0.00174 D28 3.13637 0.00000 0.00000 -0.00002 -0.00002 3.13635 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000293 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-6.656188D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3771 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0121 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0102 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5008 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2234 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4028 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3991 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3357 -DE/DX = 0.0 ! ! R9 R(4,13) 1.087 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3956 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3929 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0858 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3401 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,10) 114.994 -DE/DX = 0.0 ! ! A2 A(2,1,11) 120.1357 -DE/DX = 0.0 ! ! A3 A(10,1,11) 116.0929 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.9854 -DE/DX = 0.0 ! ! A5 A(1,2,12) 122.0439 -DE/DX = 0.0 ! ! A6 A(3,2,12) 121.9562 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0009 -DE/DX = 0.0 ! ! A8 A(2,3,8) 124.2322 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.7596 -DE/DX = 0.0 ! ! A10 A(3,4,7) 123.9993 -DE/DX = 0.0 ! ! A11 A(3,4,13) 118.9021 -DE/DX = 0.0 ! ! A12 A(7,4,13) 117.0985 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.434 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.44 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.1239 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.6957 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.3154 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.9877 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.2172 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.8852 -DE/DX = 0.0 ! ! A21 A(3,8,9) 120.7845 -DE/DX = 0.0 ! ! A22 A(5,8,9) 120.3023 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 171.7727 -DE/DX = 0.0 ! ! D2 D(10,1,2,12) -9.5867 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 25.495 -DE/DX = 0.0 ! ! D4 D(11,1,2,12) -155.8643 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -159.9999 -DE/DX = -0.0002 ! ! D6 D(1,2,3,8) 21.0044 -DE/DX = -0.0001 ! ! D7 D(12,2,3,4) 21.3582 -DE/DX = -0.0001 ! ! D8 D(12,2,3,8) -157.6375 -DE/DX = 0.0 ! ! D9 D(2,3,4,7) 179.7919 -DE/DX = 0.0 ! ! D10 D(2,3,4,13) -0.119 -DE/DX = 0.0 ! ! D11 D(8,3,4,7) -1.1464 -DE/DX = 0.0 ! ! D12 D(8,3,4,13) 178.9427 -DE/DX = 0.0 ! ! D13 D(2,3,8,5) 179.6674 -DE/DX = 0.0 ! ! D14 D(2,3,8,9) 1.5877 -DE/DX = 0.0 ! ! D15 D(4,3,8,5) 0.6695 -DE/DX = 0.0 ! ! D16 D(4,3,8,9) -177.4102 -DE/DX = 0.0 ! ! D17 D(3,4,7,6) 0.7527 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) -179.3349 -DE/DX = 0.0 ! ! D19 D(8,5,6,7) -0.5178 -DE/DX = 0.0 ! ! D20 D(8,5,6,14) 179.9027 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) 178.97 -DE/DX = 0.0 ! ! D22 D(15,5,6,14) -0.6095 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) 0.0945 -DE/DX = 0.0 ! ! D24 D(6,5,8,9) 178.1836 -DE/DX = 0.0 ! ! D25 D(15,5,8,3) -179.3897 -DE/DX = 0.0 ! ! D26 D(15,5,8,9) -1.3006 -DE/DX = 0.0 ! ! D27 D(5,6,7,4) 0.1046 -DE/DX = 0.0 ! ! D28 D(14,6,7,4) 179.7008 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01475413 RMS(Int)= 0.00798364 Iteration 2 RMS(Cart)= 0.00018919 RMS(Int)= 0.00798280 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00798280 Iteration 1 RMS(Cart)= 0.00803562 RMS(Int)= 0.00434231 Iteration 2 RMS(Cart)= 0.00437459 RMS(Int)= 0.00485103 Iteration 3 RMS(Cart)= 0.00238062 RMS(Int)= 0.00547763 Iteration 4 RMS(Cart)= 0.00129522 RMS(Int)= 0.00588957 Iteration 5 RMS(Cart)= 0.00070458 RMS(Int)= 0.00613007 Iteration 6 RMS(Cart)= 0.00038326 RMS(Int)= 0.00626512 Iteration 7 RMS(Cart)= 0.00020846 RMS(Int)= 0.00633975 Iteration 8 RMS(Cart)= 0.00011338 RMS(Int)= 0.00638066 Iteration 9 RMS(Cart)= 0.00006167 RMS(Int)= 0.00640301 Iteration 10 RMS(Cart)= 0.00003354 RMS(Int)= 0.00641520 Iteration 11 RMS(Cart)= 0.00001824 RMS(Int)= 0.00642183 Iteration 12 RMS(Cart)= 0.00000992 RMS(Int)= 0.00642545 Iteration 13 RMS(Cart)= 0.00000540 RMS(Int)= 0.00642741 Iteration 14 RMS(Cart)= 0.00000294 RMS(Int)= 0.00642848 Iteration 15 RMS(Cart)= 0.00000160 RMS(Int)= 0.00642906 Iteration 16 RMS(Cart)= 0.00000087 RMS(Int)= 0.00642938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.670859 -0.407595 0.994797 2 6 0 0.549860 0.134480 0.658946 3 6 0 1.597284 0.112309 1.733602 4 6 0 2.619967 1.070914 1.676450 5 6 0 2.632652 -0.705273 3.743503 6 6 0 3.595350 0.293455 3.589884 7 7 0 3.599383 1.173033 2.578863 8 6 0 1.612277 -0.793783 2.799482 9 1 0 0.861255 -1.575804 2.875259 10 1 0 -1.408688 -0.250487 0.320110 11 1 0 -0.956388 -0.453593 1.962735 12 8 0 0.760398 0.628226 -0.440408 13 1 0 2.629449 1.780528 0.853132 14 1 0 4.405119 0.391913 4.311101 15 1 0 2.687118 -1.398323 4.577634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.377243 0.000000 3 C 2.441435 1.500824 0.000000 4 C 3.671536 2.489491 1.402879 0.000000 5 C 4.307805 3.815455 2.404190 2.725383 0.000000 6 C 5.042467 4.229737 2.733288 2.284085 1.395651 7 N 4.821059 3.750235 2.418264 1.335677 2.412258 8 C 2.935768 2.563648 1.399045 2.398694 1.392902 9 H 2.692252 2.816750 2.166759 3.396369 2.156274 10 H 1.012066 2.024580 3.341474 4.451496 5.315908 11 H 1.010221 2.077133 2.625641 3.898256 4.014435 12 O 2.276232 1.223393 2.385973 2.852202 4.773748 13 H 3.962320 2.659298 2.150242 1.086965 3.812277 14 H 6.115769 5.316721 3.821729 3.254104 2.160468 15 H 5.009418 4.719478 3.399745 3.810316 1.085845 6 7 8 9 10 6 C 0.000000 7 N 1.340088 0.000000 8 C 2.395704 2.804573 0.000000 9 H 3.388228 3.891182 1.086891 0.000000 10 H 6.002307 5.675311 3.945717 3.665773 0.000000 11 H 4.891218 4.876533 2.722851 2.322905 1.715821 12 O 4.938854 4.180030 3.639326 3.982658 2.460784 13 H 3.261005 2.070741 3.383783 4.298891 4.551448 14 H 1.088841 2.063979 3.389813 4.300293 7.081034 15 H 2.159316 3.382186 2.163927 2.502670 6.018278 11 12 13 14 15 11 H 0.000000 12 O 3.145279 0.000000 13 H 4.368150 2.548411 0.000000 14 H 5.914006 5.993052 4.127808 0.000000 15 H 4.583160 5.744554 4.896971 2.495498 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8769587 1.2218960 0.9491355 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0645063781 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.51D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.011098 -0.034195 -0.012426 Rot= 0.999997 0.002053 0.001265 -0.000769 Ang= 0.29 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.985240439 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000655584 -0.001810457 -0.000327912 2 6 -0.001595314 0.005290471 0.001421891 3 6 -0.000945635 -0.000082895 0.000997631 4 6 0.000623589 -0.000783167 -0.000852064 5 6 0.000033522 0.000069408 -0.000003241 6 6 -0.000012240 0.000065129 0.000097555 7 7 -0.000199791 0.000060018 0.000103535 8 6 0.000335273 -0.000514862 -0.000351874 9 1 -0.000184001 0.000011409 -0.000193080 10 1 0.000091700 -0.000028945 -0.000059028 11 1 0.000302858 -0.000292789 0.000032071 12 8 0.000778137 -0.001975330 -0.000775473 13 1 0.000068606 0.000017741 -0.000048690 14 1 0.000044712 -0.000043047 -0.000058307 15 1 0.000003000 0.000017316 0.000016985 ------------------------------------------------------------------- Cartesian Forces: Max 0.005290471 RMS 0.001010582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001886722 RMS 0.000495275 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 42 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00789 0.01262 0.01719 0.01792 0.02102 Eigenvalues --- 0.02435 0.02702 0.02842 0.03528 0.03801 Eigenvalues --- 0.04362 0.11283 0.12229 0.13030 0.13708 Eigenvalues --- 0.15689 0.15911 0.19695 0.21530 0.22129 Eigenvalues --- 0.23910 0.24665 0.26234 0.30979 0.34014 Eigenvalues --- 0.35001 0.35293 0.35356 0.35601 0.41378 Eigenvalues --- 0.43572 0.44752 0.46306 0.47021 0.48955 Eigenvalues --- 0.50899 0.57962 0.903851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.97894844D-04 EMin= 7.89300131D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01428008 RMS(Int)= 0.00025316 Iteration 2 RMS(Cart)= 0.00025620 RMS(Int)= 0.00004950 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004950 Iteration 1 RMS(Cart)= 0.00000311 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60261 -0.00019 0.00000 -0.00063 -0.00063 2.60198 R2 1.91253 -0.00003 0.00000 -0.00020 -0.00020 1.91232 R3 1.90904 -0.00004 0.00000 -0.00009 -0.00009 1.90896 R4 2.83615 -0.00035 0.00000 -0.00060 -0.00060 2.83555 R5 2.31188 0.00004 0.00000 -0.00050 -0.00050 2.31137 R6 2.65106 -0.00009 0.00000 -0.00030 -0.00030 2.65076 R7 2.64381 -0.00016 0.00000 -0.00065 -0.00065 2.64317 R8 2.52406 -0.00002 0.00000 -0.00055 -0.00055 2.52351 R9 2.05407 0.00005 0.00000 0.00021 0.00021 2.05428 R10 2.63740 0.00003 0.00000 -0.00014 -0.00015 2.63725 R11 2.63220 0.00004 0.00000 0.00018 0.00018 2.63238 R12 2.05195 0.00000 0.00000 0.00006 0.00006 2.05201 R13 2.53240 0.00006 0.00000 0.00017 0.00017 2.53257 R14 2.05761 -0.00001 0.00000 -0.00011 -0.00011 2.05750 R15 2.05393 0.00011 0.00000 0.00005 0.00005 2.05398 A1 2.00701 0.00002 0.00000 0.00357 0.00354 2.01056 A2 2.09681 -0.00011 0.00000 0.00034 0.00031 2.09712 A3 2.02612 0.00021 0.00000 0.00387 0.00384 2.02996 A4 2.02434 -0.00093 0.00000 -0.00304 -0.00326 2.02109 A5 2.13001 0.00058 0.00000 0.00320 0.00299 2.13300 A6 2.12858 0.00040 0.00000 0.00066 0.00044 2.12902 A7 2.05952 0.00022 0.00000 0.00218 0.00211 2.06163 A8 2.16829 -0.00045 0.00000 -0.00298 -0.00305 2.16524 A9 2.05530 0.00024 0.00000 0.00104 0.00099 2.05630 A10 2.16430 -0.00019 0.00000 -0.00039 -0.00038 2.16392 A11 2.07523 0.00014 0.00000 0.00141 0.00141 2.07663 A12 2.04366 0.00004 0.00000 -0.00102 -0.00103 2.04263 A13 2.06710 -0.00005 0.00000 0.00013 0.00013 2.06723 A14 2.10214 0.00001 0.00000 0.00020 0.00020 2.10234 A15 2.11392 0.00004 0.00000 -0.00034 -0.00034 2.11358 A16 2.15893 -0.00001 0.00000 0.00014 0.00014 2.15906 A17 2.09994 0.00001 0.00000 0.00027 0.00028 2.10021 A18 2.02432 0.00000 0.00000 -0.00042 -0.00042 2.02390 A19 2.04579 0.00007 0.00000 -0.00016 -0.00017 2.04562 A20 2.07492 -0.00007 0.00000 -0.00082 -0.00081 2.07411 A21 2.10796 -0.00022 0.00000 -0.00189 -0.00190 2.10606 A22 2.09977 0.00029 0.00000 0.00276 0.00275 2.10252 D1 2.97397 0.00123 0.00000 0.02107 0.02110 2.99506 D2 -0.14355 -0.00121 0.00000 -0.01683 -0.01684 -0.16039 D3 0.42105 0.00096 0.00000 0.00627 0.00628 0.42733 D4 -2.69647 -0.00149 0.00000 -0.03163 -0.03166 -2.72813 D5 -2.70526 -0.00189 0.00000 0.00000 0.00001 -2.70526 D6 0.42289 -0.00129 0.00000 0.02085 0.02085 0.44374 D7 0.41228 0.00056 0.00000 0.03791 0.03789 0.45017 D8 -2.74275 0.00116 0.00000 0.05875 0.05873 -2.68402 D9 3.12354 0.00017 0.00000 0.00868 0.00871 3.13225 D10 -0.01850 0.00026 0.00000 0.00906 0.00909 -0.00941 D11 -0.00550 -0.00038 0.00000 -0.01077 -0.01078 -0.01628 D12 3.13565 -0.00029 0.00000 -0.01038 -0.01040 3.12525 D13 -3.13047 -0.00026 0.00000 -0.01398 -0.01396 3.13876 D14 0.04630 -0.00034 0.00000 -0.01555 -0.01554 0.03077 D15 -0.00228 0.00034 0.00000 0.00683 0.00683 0.00455 D16 -3.10870 0.00025 0.00000 0.00525 0.00525 -3.10344 D17 0.00747 0.00018 0.00000 0.00731 0.00732 0.01479 D18 -3.13368 0.00009 0.00000 0.00694 0.00695 -3.12673 D19 -0.00565 -0.00009 0.00000 -0.00323 -0.00324 -0.00889 D20 3.13913 0.00005 0.00000 -0.00107 -0.00107 3.13806 D21 3.12868 -0.00011 0.00000 -0.00436 -0.00436 3.12432 D22 -0.00972 0.00003 0.00000 -0.00220 -0.00219 -0.01191 D23 0.00743 -0.00012 0.00000 -0.00041 -0.00040 0.00703 D24 3.11401 -0.00005 0.00000 0.00106 0.00107 3.11509 D25 -3.12686 -0.00010 0.00000 0.00072 0.00072 -3.12614 D26 -0.02027 -0.00002 0.00000 0.00219 0.00220 -0.01807 D27 -0.00174 0.00006 0.00000 -0.00010 -0.00010 -0.00184 D28 3.13679 -0.00008 0.00000 -0.00218 -0.00218 3.13461 Item Value Threshold Converged? Maximum Force 0.001414 0.000450 NO RMS Force 0.000357 0.000300 NO Maximum Displacement 0.072606 0.001800 NO RMS Displacement 0.014300 0.001200 NO Predicted change in Energy=-9.983219D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.672822 -0.399230 1.001160 2 6 0 0.547996 0.139654 0.661916 3 6 0 1.591202 0.123862 1.740340 4 6 0 2.616385 1.079524 1.682593 5 6 0 2.634683 -0.708931 3.738828 6 6 0 3.595274 0.292429 3.589942 7 7 0 3.596516 1.178165 2.584187 8 6 0 1.610889 -0.791402 2.797826 9 1 0 0.859449 -1.573571 2.868131 10 1 0 -1.407431 -0.265805 0.318075 11 1 0 -0.961688 -0.432435 1.968584 12 8 0 0.774968 0.589804 -0.452484 13 1 0 2.628148 1.790352 0.860203 14 1 0 4.407002 0.387059 4.309379 15 1 0 2.693606 -1.409475 4.566411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.376909 0.000000 3 C 2.438404 1.500509 0.000000 4 C 3.670143 2.490657 1.402721 0.000000 5 C 4.304687 3.813365 2.403404 2.725254 0.000000 6 C 5.039526 4.228780 2.732352 2.283795 1.395573 7 N 4.818858 3.750614 2.417626 1.335386 2.412353 8 C 2.932088 2.561000 1.398704 2.398986 1.392997 9 H 2.685612 2.810610 2.165330 3.395768 2.158048 10 H 1.011958 2.026405 3.341628 4.456784 5.313812 11 H 1.010176 2.076972 2.622748 3.894922 4.017972 12 O 2.277578 1.223126 2.385753 2.861677 4.765747 13 H 3.963652 2.662922 2.151067 1.087079 3.812209 14 H 6.112869 5.315744 3.820729 3.253586 2.160518 15 H 5.006440 4.716834 3.398984 3.810181 1.085876 6 7 8 9 10 6 C 0.000000 7 N 1.340176 0.000000 8 C 2.395814 2.804916 0.000000 9 H 3.389352 3.891556 1.086919 0.000000 10 H 6.003649 5.679771 3.941532 3.654010 0.000000 11 H 4.890821 4.873419 2.726655 2.329789 1.717740 12 O 4.937992 4.186725 3.629188 3.964066 2.467528 13 H 3.260457 2.069935 3.384472 4.298378 4.561533 14 H 1.088783 2.063741 3.389958 4.301906 7.082681 15 H 2.159392 3.382357 2.163835 2.505037 6.014552 11 12 13 14 15 11 H 0.000000 12 O 3.150002 0.000000 13 H 4.365342 2.568801 0.000000 14 H 5.913859 5.992339 4.126787 0.000000 15 H 4.589606 5.733026 4.896851 2.495861 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8758833 1.2210137 0.9508270 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0996931145 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.54D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.004756 -0.012987 -0.001972 Rot= 0.999998 0.001987 0.000629 0.000527 Ang= 0.25 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.985339656 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000402145 -0.000637582 -0.000250390 2 6 -0.000172437 0.000775838 0.000255317 3 6 -0.000570760 0.000479532 0.000560946 4 6 0.000359619 -0.000442913 -0.000646576 5 6 0.000001049 -0.000104084 0.000045286 6 6 0.000016409 0.000075979 0.000115088 7 7 0.000095903 -0.000095961 0.000093921 8 6 0.000066723 -0.000081011 0.000001492 9 1 -0.000025792 -0.000001036 -0.000014528 10 1 -0.000043757 -0.000044156 -0.000004080 11 1 0.000022901 -0.000003584 -0.000038672 12 8 -0.000107920 0.000012226 -0.000173333 13 1 -0.000083359 0.000042358 -0.000008770 14 1 0.000016645 -0.000040631 0.000022546 15 1 0.000022633 0.000065024 0.000041754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775838 RMS 0.000261555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000856546 RMS 0.000172518 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 42 out of 73 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= -9.92D-05 DEPred=-9.98D-05 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 9.06D-02 DXNew= 6.4392D-01 2.7185D-01 Trust test= 9.94D-01 RLast= 9.06D-02 DXMaxT set to 3.83D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00788 0.01272 0.01728 0.01807 0.02100 Eigenvalues --- 0.02433 0.02733 0.02848 0.03531 0.03796 Eigenvalues --- 0.04275 0.11294 0.12228 0.13002 0.13707 Eigenvalues --- 0.15697 0.15912 0.19693 0.21530 0.22128 Eigenvalues --- 0.23906 0.24669 0.26059 0.30992 0.34070 Eigenvalues --- 0.34999 0.35293 0.35360 0.35591 0.41410 Eigenvalues --- 0.43510 0.44769 0.46308 0.47024 0.48953 Eigenvalues --- 0.50902 0.57986 0.903811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.61717659D-06 EMin= 7.88360757D-03 Quartic linear search produced a step of 0.00427. Iteration 1 RMS(Cart)= 0.00104418 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60198 -0.00015 0.00000 -0.00045 -0.00045 2.60153 R2 1.91232 0.00003 0.00000 -0.00001 -0.00002 1.91231 R3 1.90896 -0.00004 0.00000 -0.00019 -0.00019 1.90876 R4 2.83555 0.00008 0.00000 0.00037 0.00037 2.83592 R5 2.31137 0.00014 0.00000 0.00015 0.00015 2.31152 R6 2.65076 -0.00001 0.00000 -0.00012 -0.00012 2.65064 R7 2.64317 0.00014 0.00000 0.00036 0.00036 2.64353 R8 2.52351 0.00024 0.00000 0.00051 0.00051 2.52402 R9 2.05428 0.00003 0.00000 0.00010 0.00011 2.05439 R10 2.63725 0.00001 0.00000 0.00011 0.00011 2.63736 R11 2.63238 0.00008 0.00000 0.00008 0.00008 2.63246 R12 2.05201 -0.00001 0.00000 -0.00003 -0.00003 2.05198 R13 2.53257 0.00008 0.00000 0.00001 0.00001 2.53258 R14 2.05750 0.00002 0.00000 0.00008 0.00008 2.05758 R15 2.05398 0.00002 0.00000 0.00003 0.00003 2.05401 A1 2.01056 0.00007 0.00002 0.00089 0.00091 2.01147 A2 2.09712 -0.00003 0.00000 0.00025 0.00025 2.09737 A3 2.02996 -0.00002 0.00002 0.00008 0.00009 2.03005 A4 2.02109 -0.00017 -0.00001 -0.00059 -0.00061 2.02048 A5 2.13300 -0.00009 0.00001 -0.00025 -0.00024 2.13275 A6 2.12902 0.00025 0.00000 0.00085 0.00085 2.12987 A7 2.06163 0.00006 0.00001 0.00022 0.00023 2.06185 A8 2.16524 -0.00006 -0.00001 -0.00027 -0.00029 2.16495 A9 2.05630 0.00000 0.00000 0.00006 0.00006 2.05636 A10 2.16392 -0.00011 0.00000 -0.00041 -0.00041 2.16350 A11 2.07663 0.00000 0.00001 -0.00006 -0.00005 2.07658 A12 2.04263 0.00011 0.00000 0.00047 0.00047 2.04310 A13 2.06723 -0.00003 0.00000 -0.00018 -0.00018 2.06705 A14 2.10234 -0.00005 0.00000 -0.00035 -0.00035 2.10199 A15 2.11358 0.00007 0.00000 0.00054 0.00054 2.11413 A16 2.15906 -0.00004 0.00000 -0.00008 -0.00008 2.15899 A17 2.10021 -0.00002 0.00000 -0.00027 -0.00027 2.09995 A18 2.02390 0.00006 0.00000 0.00034 0.00034 2.02424 A19 2.04562 0.00010 0.00000 0.00040 0.00040 2.04602 A20 2.07411 0.00007 0.00000 0.00023 0.00023 2.07434 A21 2.10606 -0.00006 -0.00001 -0.00032 -0.00033 2.10573 A22 2.10252 -0.00001 0.00001 0.00013 0.00014 2.10266 D1 2.99506 0.00027 0.00009 0.00182 0.00191 2.99698 D2 -0.16039 -0.00022 -0.00007 0.00170 0.00162 -0.15877 D3 0.42733 0.00024 0.00003 -0.00040 -0.00037 0.42696 D4 -2.72813 -0.00025 -0.00014 -0.00052 -0.00066 -2.72878 D5 -2.70526 -0.00086 0.00000 0.00000 0.00000 -2.70526 D6 0.44374 -0.00056 0.00009 -0.00025 -0.00016 0.44358 D7 0.45017 -0.00037 0.00016 0.00013 0.00030 0.45046 D8 -2.68402 -0.00007 0.00025 -0.00012 0.00013 -2.68389 D9 3.13225 0.00013 0.00004 0.00007 0.00011 3.13236 D10 -0.00941 0.00018 0.00004 0.00099 0.00103 -0.00838 D11 -0.01628 -0.00014 -0.00005 0.00030 0.00026 -0.01602 D12 3.12525 -0.00009 -0.00004 0.00122 0.00118 3.12643 D13 3.13876 -0.00013 -0.00006 0.00123 0.00117 3.13992 D14 0.03077 -0.00019 -0.00007 -0.00017 -0.00024 0.03053 D15 0.00455 0.00017 0.00003 0.00098 0.00101 0.00555 D16 -3.10344 0.00011 0.00002 -0.00042 -0.00040 -3.10384 D17 0.01479 0.00003 0.00003 -0.00131 -0.00128 0.01351 D18 -3.12673 -0.00002 0.00003 -0.00221 -0.00218 -3.12892 D19 -0.00889 -0.00004 -0.00001 0.00016 0.00015 -0.00874 D20 3.13806 0.00003 0.00000 0.00091 0.00091 3.13896 D21 3.12432 -0.00004 -0.00002 0.00089 0.00087 3.12520 D22 -0.01191 0.00003 -0.00001 0.00164 0.00163 -0.01028 D23 0.00703 -0.00008 0.00000 -0.00119 -0.00119 0.00583 D24 3.11509 -0.00003 0.00000 0.00019 0.00020 3.11529 D25 -3.12614 -0.00008 0.00000 -0.00192 -0.00192 -3.12805 D26 -0.01807 -0.00003 0.00001 -0.00053 -0.00052 -0.01860 D27 -0.00184 0.00006 0.00000 0.00107 0.00107 -0.00077 D28 3.13461 0.00000 -0.00001 0.00035 0.00034 3.13495 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.003238 0.001800 NO RMS Displacement 0.001044 0.001200 YES Predicted change in Energy=-8.128854D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.672267 -0.398870 1.001688 2 6 0 0.547940 0.140183 0.661484 3 6 0 1.591615 0.124142 1.739721 4 6 0 2.616851 1.079666 1.682153 5 6 0 2.634259 -0.708982 3.738942 6 6 0 3.595210 0.292134 3.590203 7 7 0 3.597194 1.177384 2.584013 8 6 0 1.611204 -0.791555 2.797085 9 1 0 0.859276 -1.573306 2.867087 10 1 0 -1.407620 -0.267518 0.319013 11 1 0 -0.960350 -0.432579 1.969220 12 8 0 0.773698 0.590128 -0.453330 13 1 0 2.627963 1.791422 0.860483 14 1 0 4.406834 0.386237 4.309888 15 1 0 2.692370 -1.408484 4.567440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.376670 0.000000 3 C 2.437908 1.500703 0.000000 4 C 3.669795 2.490941 1.402658 0.000000 5 C 4.303701 3.813733 2.403765 2.725793 0.000000 6 C 5.038776 4.229225 2.732563 2.284305 1.395631 7 N 4.818363 3.750981 2.417539 1.335654 2.412360 8 C 2.931193 2.561144 1.398894 2.399139 1.393038 9 H 2.684146 2.810277 2.165318 3.395791 2.158182 10 H 1.011949 2.026751 3.341738 4.457513 5.312964 11 H 1.010073 2.076817 2.622047 3.894311 4.016158 12 O 2.277281 1.223204 2.386547 2.863067 4.767025 13 H 3.963437 2.663210 2.151023 1.087135 3.812819 14 H 6.112107 5.316245 3.820983 3.254209 2.160442 15 H 5.005466 4.717356 3.399500 3.810706 1.085859 6 7 8 9 10 6 C 0.000000 7 N 1.340182 0.000000 8 C 2.395767 2.804688 0.000000 9 H 3.389410 3.891352 1.086936 0.000000 10 H 6.003516 5.680328 3.940654 3.651928 0.000000 11 H 4.889368 4.872489 2.725273 2.327759 1.717696 12 O 4.939625 4.188371 3.629830 3.963956 2.467837 13 H 3.261105 2.070509 3.384671 4.298384 4.562713 14 H 1.088823 2.063995 3.389884 4.301935 7.082539 15 H 2.159217 3.382219 2.164181 2.505713 6.013389 11 12 13 14 15 11 H 0.000000 12 O 3.149858 0.000000 13 H 4.364799 2.570508 0.000000 14 H 5.912347 5.994122 4.127630 0.000000 15 H 4.587537 5.734448 4.897456 2.495344 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8759273 1.2208199 0.9506797 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0803256675 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.54D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.000259 0.000567 -0.000143 Rot= 1.000000 -0.000014 -0.000038 0.000063 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.985340412 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000242085 -0.000723956 -0.000239052 2 6 -0.000125675 0.000770882 0.000158417 3 6 -0.000557044 0.000428291 0.000519042 4 6 0.000452373 -0.000496996 -0.000405492 5 6 -0.000020080 -0.000013396 -0.000024746 6 6 0.000003900 0.000017719 -0.000027781 7 7 -0.000015374 0.000016881 0.000004945 8 6 0.000004138 0.000018062 0.000018729 9 1 0.000012086 -0.000015161 -0.000011962 10 1 -0.000008404 -0.000000888 -0.000020530 11 1 -0.000001138 -0.000016787 0.000035183 12 8 0.000005453 0.000008977 -0.000010379 13 1 0.000004270 -0.000005533 0.000009041 14 1 0.000000433 0.000008778 -0.000008251 15 1 0.000002976 0.000003126 0.000002836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000770882 RMS 0.000243165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000842720 RMS 0.000155216 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 42 out of 73 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= -7.56D-07 DEPred=-8.13D-07 R= 9.30D-01 Trust test= 9.30D-01 RLast= 5.82D-03 DXMaxT set to 3.83D-01 ITU= 0 1 0 Eigenvalues --- 0.00782 0.01277 0.01724 0.01800 0.02078 Eigenvalues --- 0.02424 0.02778 0.02926 0.03533 0.03812 Eigenvalues --- 0.04305 0.11379 0.12232 0.12934 0.13710 Eigenvalues --- 0.15705 0.15885 0.19730 0.21532 0.22094 Eigenvalues --- 0.23867 0.24583 0.25965 0.30995 0.34332 Eigenvalues --- 0.35008 0.35293 0.35363 0.35557 0.41484 Eigenvalues --- 0.43529 0.44855 0.46468 0.47025 0.48988 Eigenvalues --- 0.51122 0.59492 0.900191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.35970334D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93444 0.06556 Iteration 1 RMS(Cart)= 0.00012510 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60153 0.00002 0.00003 0.00000 0.00003 2.60156 R2 1.91231 0.00002 0.00000 0.00004 0.00004 1.91235 R3 1.90876 0.00003 0.00001 0.00004 0.00006 1.90882 R4 2.83592 -0.00002 -0.00002 -0.00003 -0.00006 2.83586 R5 2.31152 0.00002 -0.00001 0.00002 0.00001 2.31153 R6 2.65064 0.00001 0.00001 0.00000 0.00001 2.65065 R7 2.64353 -0.00001 -0.00002 0.00001 -0.00001 2.64351 R8 2.52402 -0.00003 -0.00003 -0.00001 -0.00004 2.52398 R9 2.05439 -0.00001 -0.00001 -0.00002 -0.00003 2.05436 R10 2.63736 0.00002 -0.00001 0.00004 0.00003 2.63739 R11 2.63246 -0.00003 0.00000 -0.00004 -0.00005 2.63241 R12 2.05198 0.00000 0.00000 0.00000 0.00001 2.05198 R13 2.53258 -0.00003 0.00000 -0.00004 -0.00004 2.53254 R14 2.05758 0.00000 0.00000 0.00000 -0.00001 2.05757 R15 2.05401 0.00000 0.00000 0.00001 0.00001 2.05402 A1 2.01147 -0.00001 -0.00006 0.00003 -0.00003 2.01144 A2 2.09737 0.00000 -0.00002 0.00008 0.00006 2.09743 A3 2.03005 0.00001 -0.00001 0.00014 0.00013 2.03018 A4 2.02048 -0.00002 0.00004 -0.00009 -0.00005 2.02042 A5 2.13275 0.00001 0.00002 0.00001 0.00003 2.13278 A6 2.12987 0.00000 -0.00006 0.00008 0.00003 2.12989 A7 2.06185 0.00001 -0.00001 0.00002 0.00001 2.06186 A8 2.16495 0.00000 0.00002 -0.00002 0.00000 2.16495 A9 2.05636 0.00000 0.00000 0.00000 -0.00001 2.05635 A10 2.16350 0.00002 0.00003 0.00002 0.00005 2.16356 A11 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 A12 2.04310 -0.00001 -0.00003 -0.00003 -0.00006 2.04304 A13 2.06705 0.00000 0.00001 0.00000 0.00001 2.06705 A14 2.10199 0.00000 0.00002 -0.00005 -0.00002 2.10196 A15 2.11413 0.00000 -0.00004 0.00005 0.00002 2.11414 A16 2.15899 0.00001 0.00001 0.00003 0.00003 2.15902 A17 2.09995 0.00000 0.00002 -0.00001 0.00001 2.09996 A18 2.02424 -0.00001 -0.00002 -0.00002 -0.00005 2.02419 A19 2.04602 -0.00002 -0.00003 -0.00004 -0.00006 2.04595 A20 2.07434 -0.00001 -0.00002 -0.00001 -0.00002 2.07432 A21 2.10573 0.00000 0.00002 -0.00003 -0.00001 2.10573 A22 2.10266 0.00000 -0.00001 0.00003 0.00002 2.10268 D1 2.99698 0.00023 -0.00013 0.00004 -0.00008 2.99689 D2 -0.15877 -0.00023 -0.00011 0.00011 0.00000 -0.15877 D3 0.42696 0.00022 0.00002 -0.00045 -0.00042 0.42654 D4 -2.72878 -0.00023 0.00004 -0.00038 -0.00034 -2.72912 D5 -2.70526 -0.00084 0.00000 0.00000 0.00000 -2.70526 D6 0.44358 -0.00054 0.00001 -0.00002 -0.00001 0.44357 D7 0.45046 -0.00038 -0.00002 -0.00006 -0.00008 0.45038 D8 -2.68389 -0.00008 -0.00001 -0.00009 -0.00010 -2.68398 D9 3.13236 0.00014 -0.00001 -0.00007 -0.00007 3.13229 D10 -0.00838 0.00015 -0.00007 -0.00012 -0.00019 -0.00857 D11 -0.01602 -0.00014 -0.00002 -0.00005 -0.00006 -0.01608 D12 3.12643 -0.00013 -0.00008 -0.00010 -0.00018 3.12625 D13 3.13992 -0.00017 -0.00008 0.00006 -0.00002 3.13991 D14 0.03053 -0.00017 0.00002 0.00029 0.00031 0.03083 D15 0.00555 0.00013 -0.00007 0.00004 -0.00003 0.00553 D16 -3.10384 0.00013 0.00003 0.00027 0.00030 -3.10355 D17 0.01351 0.00006 0.00008 0.00004 0.00012 0.01364 D18 -3.12892 0.00005 0.00014 0.00009 0.00024 -3.12868 D19 -0.00874 -0.00003 -0.00001 0.00002 0.00001 -0.00873 D20 3.13896 0.00001 -0.00006 0.00008 0.00002 3.13899 D21 3.12520 -0.00005 -0.00006 0.00015 0.00009 3.12529 D22 -0.01028 -0.00001 -0.00011 0.00020 0.00010 -0.01019 D23 0.00583 -0.00005 0.00008 -0.00003 0.00005 0.00588 D24 3.11529 -0.00005 -0.00001 -0.00026 -0.00027 3.11501 D25 -3.12805 -0.00004 0.00013 -0.00015 -0.00003 -3.12808 D26 -0.01860 -0.00003 0.00003 -0.00038 -0.00035 -0.01895 D27 -0.00077 0.00003 -0.00007 -0.00003 -0.00010 -0.00087 D28 3.13495 -0.00001 -0.00002 -0.00008 -0.00011 3.13484 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000523 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-1.962028D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3767 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0119 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0101 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5007 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2232 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4027 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3989 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3357 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0871 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3956 -DE/DX = 0.0 ! ! R11 R(5,8) 1.393 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3402 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,10) 115.2485 -DE/DX = 0.0 ! ! A2 A(2,1,11) 120.1705 -DE/DX = 0.0 ! ! A3 A(10,1,11) 116.3133 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.7648 -DE/DX = 0.0 ! ! A5 A(1,2,12) 122.1977 -DE/DX = 0.0 ! ! A6 A(3,2,12) 122.0323 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1354 -DE/DX = 0.0 ! ! A8 A(2,3,8) 124.0427 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.8207 -DE/DX = 0.0 ! ! A10 A(3,4,7) 123.9597 -DE/DX = 0.0 ! ! A11 A(3,4,13) 118.9793 -DE/DX = 0.0 ! ! A12 A(7,4,13) 117.061 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.4331 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.435 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.1304 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.7008 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.3182 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.9802 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.228 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.8509 -DE/DX = 0.0 ! ! A21 A(3,8,9) 120.6496 -DE/DX = 0.0 ! ! A22 A(5,8,9) 120.4735 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 171.7141 -DE/DX = 0.0002 ! ! D2 D(10,1,2,12) -9.0968 -DE/DX = -0.0002 ! ! D3 D(11,1,2,3) 24.4632 -DE/DX = 0.0002 ! ! D4 D(11,1,2,12) -156.3478 -DE/DX = -0.0002 ! ! D5 D(1,2,3,4) -154.9999 -DE/DX = -0.0008 ! ! D6 D(1,2,3,8) 25.4151 -DE/DX = -0.0005 ! ! D7 D(12,2,3,4) 25.8096 -DE/DX = -0.0004 ! ! D8 D(12,2,3,8) -153.7754 -DE/DX = -0.0001 ! ! D9 D(2,3,4,7) 179.471 -DE/DX = 0.0001 ! ! D10 D(2,3,4,13) -0.4802 -DE/DX = 0.0002 ! ! D11 D(8,3,4,7) -0.9179 -DE/DX = -0.0001 ! ! D12 D(8,3,4,13) 179.131 -DE/DX = -0.0001 ! ! D13 D(2,3,8,5) 179.9044 -DE/DX = -0.0002 ! ! D14 D(2,3,8,9) 1.7492 -DE/DX = -0.0002 ! ! D15 D(4,3,8,5) 0.3182 -DE/DX = 0.0001 ! ! D16 D(4,3,8,9) -177.837 -DE/DX = 0.0001 ! ! D17 D(3,4,7,6) 0.7743 -DE/DX = 0.0001 ! ! D18 D(13,4,7,6) -179.2737 -DE/DX = 0.0 ! ! D19 D(8,5,6,7) -0.5009 -DE/DX = 0.0 ! ! D20 D(8,5,6,14) 179.8493 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) 179.0606 -DE/DX = 0.0 ! ! D22 D(15,5,6,14) -0.5892 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) 0.3342 -DE/DX = -0.0001 ! ! D24 D(6,5,8,9) 178.4927 -DE/DX = 0.0 ! ! D25 D(15,5,8,3) -179.2242 -DE/DX = 0.0 ! ! D26 D(15,5,8,9) -1.0656 -DE/DX = 0.0 ! ! D27 D(5,6,7,4) -0.0443 -DE/DX = 0.0 ! ! D28 D(14,6,7,4) 179.6194 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01479947 RMS(Int)= 0.00798494 Iteration 2 RMS(Cart)= 0.00018862 RMS(Int)= 0.00798411 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00798411 Iteration 1 RMS(Cart)= 0.00806414 RMS(Int)= 0.00434424 Iteration 2 RMS(Cart)= 0.00439182 RMS(Int)= 0.00485308 Iteration 3 RMS(Cart)= 0.00239074 RMS(Int)= 0.00548011 Iteration 4 RMS(Cart)= 0.00130105 RMS(Int)= 0.00589245 Iteration 5 RMS(Cart)= 0.00070792 RMS(Int)= 0.00613324 Iteration 6 RMS(Cart)= 0.00038515 RMS(Int)= 0.00626849 Iteration 7 RMS(Cart)= 0.00020954 RMS(Int)= 0.00634324 Iteration 8 RMS(Cart)= 0.00011399 RMS(Int)= 0.00638423 Iteration 9 RMS(Cart)= 0.00006201 RMS(Int)= 0.00640663 Iteration 10 RMS(Cart)= 0.00003373 RMS(Int)= 0.00641884 Iteration 11 RMS(Cart)= 0.00001835 RMS(Int)= 0.00642549 Iteration 12 RMS(Cart)= 0.00000998 RMS(Int)= 0.00642911 Iteration 13 RMS(Cart)= 0.00000543 RMS(Int)= 0.00643108 Iteration 14 RMS(Cart)= 0.00000295 RMS(Int)= 0.00643215 Iteration 15 RMS(Cart)= 0.00000161 RMS(Int)= 0.00643274 Iteration 16 RMS(Cart)= 0.00000087 RMS(Int)= 0.00643305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.679870 -0.371130 1.012821 2 6 0 0.558965 0.106377 0.648191 3 6 0 1.604548 0.095669 1.724604 4 6 0 2.606031 1.077023 1.683769 5 6 0 2.640815 -0.716743 3.735735 6 6 0 3.583920 0.302675 3.597331 7 7 0 3.576014 1.191883 2.594742 8 6 0 1.628056 -0.817028 2.784525 9 1 0 0.888369 -1.610911 2.848390 10 1 0 -1.416748 -0.221181 0.335589 11 1 0 -0.957749 -0.372697 1.984002 12 8 0 0.784010 0.545785 -0.470975 13 1 0 2.607360 1.794473 0.867004 14 1 0 4.386750 0.411267 4.324810 15 1 0 2.703707 -1.415461 4.564550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.376837 0.000000 3 C 2.437848 1.500675 0.000000 4 C 3.653008 2.490995 1.402745 0.000000 5 C 4.308208 3.813732 2.403853 2.725687 0.000000 6 C 5.031263 4.229221 2.732741 2.284207 1.395642 7 N 4.801878 3.750996 2.417748 1.335639 2.412325 8 C 2.943515 2.561163 1.398928 2.399068 1.393032 9 H 2.713990 2.810420 2.165230 3.395835 2.158237 10 H 1.011987 2.026933 3.340357 4.436854 5.316990 11 H 1.010154 2.077095 2.617636 3.859062 4.017039 12 O 2.277132 1.223216 2.386725 2.871392 4.768449 13 H 3.939160 2.663356 2.151057 1.087125 3.812734 14 H 6.103446 5.316242 3.821168 3.254119 2.160487 15 H 5.015377 4.717391 3.399553 3.810632 1.085863 6 7 8 9 10 6 C 0.000000 7 N 1.340126 0.000000 8 C 2.395786 2.804689 0.000000 9 H 3.389502 3.891456 1.086953 0.000000 10 H 5.993335 5.659346 3.952613 3.682266 0.000000 11 H 4.866798 4.834866 2.743111 2.385056 1.717818 12 O 4.944665 4.196587 3.628767 3.959850 2.466195 13 H 3.260953 2.070383 3.384650 4.298542 4.531965 14 H 1.088832 2.063926 3.389923 4.302057 7.070676 15 H 2.159231 3.382204 2.164171 2.505765 6.023999 11 12 13 14 15 11 H 0.000000 12 O 3.147101 0.000000 13 H 4.319064 2.583411 0.000000 14 H 5.887076 5.999782 4.127458 0.000000 15 H 4.599223 5.734827 4.897429 2.495405 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8736097 1.2173710 0.9536722 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0427946702 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.54D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.009699 -0.034248 -0.011522 Rot= 0.999997 0.002027 0.001181 -0.000776 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.985012691 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000753099 -0.002434059 -0.000379885 2 6 -0.001540889 0.006115796 0.001190057 3 6 -0.001415942 0.000144565 0.001590236 4 6 0.000973552 -0.001123077 -0.001235411 5 6 0.000009245 0.000035909 -0.000010634 6 6 -0.000000063 0.000075585 0.000102375 7 7 -0.000204192 0.000044786 0.000095200 8 6 0.000340596 -0.000499412 -0.000386694 9 1 -0.000171213 0.000021330 -0.000141487 10 1 0.000089414 -0.000019209 -0.000064804 11 1 0.000282538 -0.000327735 0.000033607 12 8 0.000761057 -0.002030617 -0.000701176 13 1 0.000080598 0.000018538 -0.000053803 14 1 0.000044406 -0.000041469 -0.000056879 15 1 -0.000002204 0.000019068 0.000019298 ------------------------------------------------------------------- Cartesian Forces: Max 0.006115796 RMS 0.001175371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002581094 RMS 0.000588346 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 43 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00782 0.01277 0.01724 0.01800 0.02078 Eigenvalues --- 0.02423 0.02778 0.02926 0.03533 0.03812 Eigenvalues --- 0.04304 0.11378 0.12232 0.12934 0.13710 Eigenvalues --- 0.15705 0.15885 0.19727 0.21533 0.22097 Eigenvalues --- 0.23892 0.24575 0.25969 0.30994 0.34327 Eigenvalues --- 0.35008 0.35293 0.35361 0.35556 0.41463 Eigenvalues --- 0.43528 0.44854 0.46466 0.47025 0.48991 Eigenvalues --- 0.51127 0.59493 0.900191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.96345240D-04 EMin= 7.82470468D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01330228 RMS(Int)= 0.00023809 Iteration 2 RMS(Cart)= 0.00024521 RMS(Int)= 0.00004955 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004955 Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60185 -0.00016 0.00000 -0.00126 -0.00126 2.60059 R2 1.91238 -0.00002 0.00000 -0.00015 -0.00015 1.91223 R3 1.90891 -0.00005 0.00000 -0.00023 -0.00023 1.90869 R4 2.83586 -0.00029 0.00000 -0.00004 -0.00004 2.83583 R5 2.31154 0.00005 0.00000 -0.00028 -0.00028 2.31126 R6 2.65080 -0.00010 0.00000 -0.00042 -0.00041 2.65039 R7 2.64359 -0.00015 0.00000 -0.00034 -0.00033 2.64326 R8 2.52399 -0.00002 0.00000 -0.00008 -0.00008 2.52391 R9 2.05437 0.00005 0.00000 0.00025 0.00025 2.05462 R10 2.63738 0.00005 0.00000 0.00010 0.00009 2.63747 R11 2.63245 0.00002 0.00000 0.00012 0.00012 2.63257 R12 2.05198 0.00000 0.00000 0.00003 0.00003 2.05202 R13 2.53247 0.00006 0.00000 0.00007 0.00006 2.53254 R14 2.05759 -0.00001 0.00000 -0.00005 -0.00005 2.05754 R15 2.05404 0.00009 0.00000 0.00009 0.00009 2.05413 A1 2.01147 0.00000 0.00000 0.00467 0.00461 2.01608 A2 2.09748 -0.00007 0.00000 0.00139 0.00133 2.09881 A3 2.03009 0.00020 0.00000 0.00459 0.00452 2.03461 A4 2.02025 -0.00087 0.00000 -0.00348 -0.00369 2.01656 A5 2.13226 0.00064 0.00000 0.00320 0.00299 2.13525 A6 2.13016 0.00032 0.00000 0.00142 0.00121 2.13137 A7 2.06186 0.00015 0.00000 0.00208 0.00203 2.06388 A8 2.16497 -0.00039 0.00000 -0.00284 -0.00290 2.16208 A9 2.05612 0.00026 0.00000 0.00113 0.00110 2.05721 A10 2.16373 -0.00020 0.00000 -0.00073 -0.00073 2.16300 A11 2.07652 0.00016 0.00000 0.00144 0.00144 2.07796 A12 2.04293 0.00004 0.00000 -0.00071 -0.00071 2.04222 A13 2.06707 -0.00005 0.00000 -0.00004 -0.00004 2.06703 A14 2.10199 0.00001 0.00000 -0.00021 -0.00021 2.10178 A15 2.11411 0.00004 0.00000 0.00025 0.00025 2.11436 A16 2.15899 -0.00001 0.00000 0.00012 0.00011 2.15911 A17 2.10000 0.00001 0.00000 0.00002 0.00003 2.10002 A18 2.02419 0.00000 0.00000 -0.00015 -0.00015 2.02405 A19 2.04596 0.00008 0.00000 0.00014 0.00013 2.04610 A20 2.07443 -0.00008 0.00000 -0.00063 -0.00062 2.07381 A21 2.10551 -0.00016 0.00000 -0.00178 -0.00178 2.10373 A22 2.10274 0.00024 0.00000 0.00249 0.00248 2.10522 D1 2.97296 0.00142 0.00000 0.02258 0.02261 2.99556 D2 -0.13486 -0.00141 0.00000 -0.01494 -0.01493 -0.14980 D3 0.40266 0.00113 0.00000 0.00193 0.00193 0.40458 D4 -2.70516 -0.00170 0.00000 -0.03559 -0.03562 -2.74078 D5 -2.61800 -0.00258 0.00000 0.00000 0.00000 -2.61799 D6 0.49978 -0.00175 0.00000 0.01922 0.01922 0.51899 D7 0.48987 0.00025 0.00000 0.03750 0.03749 0.52736 D8 -2.67554 0.00108 0.00000 0.05672 0.05671 -2.61884 D9 3.11775 0.00028 0.00000 0.00788 0.00791 3.12566 D10 -0.02503 0.00038 0.00000 0.00871 0.00874 -0.01629 D11 -0.00153 -0.00049 0.00000 -0.01007 -0.01008 -0.01161 D12 3.13888 -0.00039 0.00000 -0.00923 -0.00925 3.12963 D13 -3.12622 -0.00039 0.00000 -0.01188 -0.01186 -3.13809 D14 0.04949 -0.00050 0.00000 -0.01465 -0.01463 0.03487 D15 -0.00838 0.00044 0.00000 0.00729 0.00729 -0.00108 D16 -3.11585 0.00033 0.00000 0.00453 0.00453 -3.11132 D17 0.00785 0.00022 0.00000 0.00598 0.00598 0.01383 D18 -3.13258 0.00012 0.00000 0.00516 0.00517 -3.12741 D19 -0.00533 -0.00011 0.00000 -0.00299 -0.00300 -0.00832 D20 3.13831 0.00005 0.00000 -0.00019 -0.00019 3.13812 D21 3.13045 -0.00014 0.00000 -0.00277 -0.00276 3.12768 D22 -0.00910 0.00002 0.00000 0.00004 0.00004 -0.00905 D23 0.01156 -0.00016 0.00000 -0.00130 -0.00130 0.01026 D24 3.11909 -0.00006 0.00000 0.00137 0.00138 3.12047 D25 -3.12417 -0.00013 0.00000 -0.00153 -0.00153 -3.12570 D26 -0.01665 -0.00003 0.00000 0.00114 0.00115 -0.01550 D27 -0.00434 0.00009 0.00000 0.00075 0.00075 -0.00359 D28 3.13528 -0.00007 0.00000 -0.00194 -0.00194 3.13334 Item Value Threshold Converged? Maximum Force 0.001418 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.070268 0.001800 NO RMS Displacement 0.013320 0.001200 NO Predicted change in Energy=-9.900983D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.681290 -0.361594 1.018501 2 6 0 0.557138 0.112457 0.650511 3 6 0 1.599125 0.106864 1.730417 4 6 0 2.603191 1.085248 1.689217 5 6 0 2.642389 -0.720154 3.731311 6 6 0 3.583857 0.301469 3.597614 7 7 0 3.574000 1.196013 2.599754 8 6 0 1.626981 -0.814752 2.782251 9 1 0 0.886463 -1.608325 2.840945 10 1 0 -1.416652 -0.236555 0.334712 11 1 0 -0.960877 -0.355048 1.989046 12 8 0 0.796137 0.508601 -0.481675 13 1 0 2.606571 1.804454 0.873827 14 1 0 4.388539 0.405904 4.323616 15 1 0 2.708606 -1.424582 4.555042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.376171 0.000000 3 C 2.434455 1.500656 0.000000 4 C 3.651169 2.492302 1.402527 0.000000 5 C 4.305200 3.812197 2.403317 2.726016 0.000000 6 C 5.028216 4.228732 2.731932 2.284293 1.395690 7 N 4.799375 3.751680 2.417049 1.335596 2.412471 8 C 2.940116 2.559023 1.398752 2.399524 1.393096 9 H 2.708042 2.804915 2.164031 3.395434 2.159833 10 H 1.011909 2.029134 3.340785 4.443083 5.314750 11 H 1.010034 2.077163 2.614166 3.855766 4.018994 12 O 2.278280 1.223068 2.387370 2.882835 4.761065 13 H 3.939889 2.667002 2.151861 1.087257 3.813154 14 H 6.100492 5.315774 3.820331 3.254079 2.160526 15 H 5.012830 4.715577 3.399232 3.810946 1.085880 6 7 8 9 10 6 C 0.000000 7 N 1.340160 0.000000 8 C 2.395857 2.804883 0.000000 9 H 3.390545 3.891702 1.087000 0.000000 10 H 5.995089 5.664740 3.948223 3.669781 0.000000 11 H 4.865502 4.831549 2.745453 2.389372 1.720056 12 O 4.945188 4.205267 3.618671 3.940728 2.473495 13 H 3.260838 2.070011 3.385546 4.298300 4.543422 14 H 1.088806 2.063842 3.389987 4.303484 7.072789 15 H 2.159163 3.382244 2.164392 2.508405 6.019996 11 12 13 14 15 11 H 0.000000 12 O 3.152372 0.000000 13 H 4.316694 2.606586 0.000000 14 H 5.886044 6.000560 4.127032 0.000000 15 H 4.603623 5.723920 4.897798 2.495278 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8725939 1.2160089 0.9552762 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0506077007 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.56D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.004077 -0.011372 -0.001819 Rot= 0.999998 0.001890 0.000549 0.000618 Ang= 0.24 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.985113167 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000389312 -0.001320490 -0.000397536 2 6 -0.000232574 0.001507317 0.000156271 3 6 -0.001006677 0.000799751 0.001026454 4 6 0.000822592 -0.000895461 -0.000800132 5 6 0.000025548 0.000027014 0.000018900 6 6 0.000000851 -0.000012158 0.000033411 7 7 0.000009234 -0.000008338 -0.000017200 8 6 -0.000004791 -0.000032968 -0.000066554 9 1 -0.000006614 0.000008172 0.000015754 10 1 0.000004035 -0.000019087 0.000023567 11 1 0.000007585 -0.000013038 -0.000027212 12 8 0.000005782 -0.000057045 0.000039246 13 1 -0.000016822 0.000019775 -0.000001789 14 1 -0.000004268 0.000003531 0.000008066 15 1 0.000006807 -0.000006975 -0.000011247 ------------------------------------------------------------------- Cartesian Forces: Max 0.001507317 RMS 0.000453290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001554275 RMS 0.000286074 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 43 out of 73 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= -1.00D-04 DEPred=-9.90D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 8.91D-02 DXNew= 6.4392D-01 2.6729D-01 Trust test= 1.01D+00 RLast= 8.91D-02 DXMaxT set to 3.83D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00781 0.01259 0.01725 0.01799 0.02080 Eigenvalues --- 0.02426 0.02778 0.02934 0.03533 0.03811 Eigenvalues --- 0.04274 0.11382 0.12232 0.12940 0.13710 Eigenvalues --- 0.15705 0.15885 0.19733 0.21528 0.22096 Eigenvalues --- 0.23875 0.24576 0.25953 0.30989 0.34359 Eigenvalues --- 0.35008 0.35293 0.35365 0.35563 0.41478 Eigenvalues --- 0.43530 0.44854 0.46467 0.47026 0.48989 Eigenvalues --- 0.51125 0.59492 0.900271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.27953771D-07 EMin= 7.81287637D-03 Quartic linear search produced a step of 0.02577. Iteration 1 RMS(Cart)= 0.00059523 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000134 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60059 -0.00001 -0.00003 -0.00005 -0.00008 2.60051 R2 1.91223 -0.00002 0.00000 -0.00006 -0.00006 1.91217 R3 1.90869 -0.00003 -0.00001 -0.00007 -0.00007 1.90862 R4 2.83583 0.00003 0.00000 0.00011 0.00010 2.83593 R5 2.31126 -0.00005 -0.00001 -0.00004 -0.00005 2.31121 R6 2.65039 -0.00001 -0.00001 -0.00002 -0.00003 2.65036 R7 2.64326 -0.00001 -0.00001 -0.00001 -0.00001 2.64324 R8 2.52391 0.00002 0.00000 0.00001 0.00001 2.52392 R9 2.05462 0.00001 0.00001 0.00004 0.00004 2.05466 R10 2.63747 -0.00002 0.00000 -0.00005 -0.00005 2.63742 R11 2.63257 0.00003 0.00000 0.00006 0.00006 2.63263 R12 2.05202 0.00000 0.00000 -0.00001 0.00000 2.05201 R13 2.53254 0.00003 0.00000 0.00005 0.00005 2.53259 R14 2.05754 0.00000 0.00000 0.00000 0.00000 2.05755 R15 2.05413 0.00000 0.00000 -0.00001 -0.00001 2.05413 A1 2.01608 0.00002 0.00012 0.00026 0.00037 2.01645 A2 2.09881 0.00000 0.00003 0.00014 0.00018 2.09899 A3 2.03461 -0.00001 0.00012 0.00000 0.00011 2.03473 A4 2.01656 0.00001 -0.00010 0.00010 0.00000 2.01656 A5 2.13525 0.00000 0.00008 0.00001 0.00008 2.13533 A6 2.13137 -0.00001 0.00003 -0.00011 -0.00008 2.13129 A7 2.06388 0.00005 0.00005 0.00024 0.00029 2.06418 A8 2.16208 -0.00005 -0.00007 -0.00020 -0.00028 2.16180 A9 2.05721 0.00000 0.00003 -0.00004 -0.00001 2.05720 A10 2.16300 -0.00001 -0.00002 0.00000 -0.00002 2.16298 A11 2.07796 0.00000 0.00004 -0.00004 -0.00001 2.07795 A12 2.04222 0.00001 -0.00002 0.00004 0.00003 2.04225 A13 2.06703 0.00001 0.00000 0.00002 0.00002 2.06705 A14 2.10178 0.00000 -0.00001 0.00004 0.00003 2.10181 A15 2.11436 -0.00001 0.00001 -0.00006 -0.00006 2.11430 A16 2.15911 -0.00002 0.00000 -0.00007 -0.00007 2.15904 A17 2.10002 0.00000 0.00000 0.00001 0.00001 2.10003 A18 2.02405 0.00001 0.00000 0.00006 0.00006 2.02410 A19 2.04610 0.00001 0.00000 0.00006 0.00006 2.04616 A20 2.07381 0.00001 -0.00002 0.00003 0.00002 2.07383 A21 2.10373 0.00001 -0.00005 0.00010 0.00005 2.10378 A22 2.10522 -0.00001 0.00006 -0.00012 -0.00005 2.10516 D1 2.99556 0.00045 0.00058 0.00034 0.00092 2.99648 D2 -0.14980 -0.00043 -0.00038 0.00046 0.00008 -0.14972 D3 0.40458 0.00043 0.00005 -0.00042 -0.00037 0.40421 D4 -2.74078 -0.00045 -0.00092 -0.00029 -0.00121 -2.74199 D5 -2.61799 -0.00155 0.00000 0.00000 0.00000 -2.61799 D6 0.51899 -0.00099 0.00050 0.00067 0.00117 0.52016 D7 0.52736 -0.00068 0.00097 -0.00013 0.00084 0.52820 D8 -2.61884 -0.00012 0.00146 0.00054 0.00201 -2.61683 D9 3.12566 0.00027 0.00020 0.00063 0.00083 3.12649 D10 -0.01629 0.00031 0.00023 0.00081 0.00104 -0.01525 D11 -0.01161 -0.00026 -0.00026 0.00000 -0.00026 -0.01187 D12 3.12963 -0.00022 -0.00024 0.00018 -0.00006 3.12957 D13 -3.13809 -0.00031 -0.00031 -0.00048 -0.00079 -3.13887 D14 0.03487 -0.00035 -0.00038 -0.00091 -0.00128 0.03358 D15 -0.00108 0.00025 0.00019 0.00018 0.00037 -0.00071 D16 -3.11132 0.00021 0.00012 -0.00024 -0.00012 -3.11144 D17 0.01383 0.00010 0.00015 -0.00018 -0.00003 0.01381 D18 -3.12741 0.00006 0.00013 -0.00036 -0.00022 -3.12763 D19 -0.00832 -0.00006 -0.00008 0.00000 -0.00008 -0.00840 D20 3.13812 0.00001 0.00000 -0.00005 -0.00005 3.13807 D21 3.12768 -0.00010 -0.00007 -0.00023 -0.00030 3.12739 D22 -0.00905 -0.00002 0.00000 -0.00027 -0.00027 -0.00933 D23 0.01026 -0.00010 -0.00003 -0.00018 -0.00022 0.01005 D24 3.12047 -0.00006 0.00004 0.00024 0.00028 3.12075 D25 -3.12570 -0.00007 -0.00004 0.00004 0.00000 -3.12570 D26 -0.01550 -0.00003 0.00003 0.00047 0.00050 -0.01500 D27 -0.00359 0.00007 0.00002 0.00018 0.00020 -0.00339 D28 3.13334 0.00000 -0.00005 0.00023 0.00018 3.13351 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002659 0.001800 NO RMS Displacement 0.000595 0.001200 YES Predicted change in Energy=-1.312742D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.681431 -0.361252 1.018571 2 6 0 0.557053 0.112514 0.650558 3 6 0 1.598869 0.107501 1.730710 4 6 0 2.603142 1.085649 1.689476 5 6 0 2.642490 -0.720217 3.731167 6 6 0 3.584050 0.301301 3.597602 7 7 0 3.574163 1.196003 2.599847 8 6 0 1.626928 -0.814497 2.782195 9 1 0 0.886206 -1.607866 2.841003 10 1 0 -1.416687 -0.237493 0.334486 11 1 0 -0.961230 -0.354494 1.989013 12 8 0 0.796615 0.507194 -0.481991 13 1 0 2.606401 1.805133 0.874300 14 1 0 4.388805 0.405508 4.323556 15 1 0 2.708803 -1.424985 4.554597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.376128 0.000000 3 C 2.434469 1.500711 0.000000 4 C 3.651309 2.492554 1.402512 0.000000 5 C 4.305286 3.812170 2.403350 2.726023 0.000000 6 C 5.028391 4.228880 2.731994 2.284366 1.395663 7 N 4.799538 3.751884 2.417028 1.335603 2.412427 8 C 2.940123 2.558878 1.398745 2.399496 1.393127 9 H 2.707913 2.804656 2.164052 3.395424 2.159825 10 H 1.011875 2.029299 3.340964 4.443617 5.314827 11 H 1.009996 2.077196 2.614243 3.855967 4.019409 12 O 2.278268 1.223041 2.387344 2.883300 4.760724 13 H 3.940035 2.667368 2.151863 1.087281 3.813186 14 H 6.100668 5.315928 3.820393 3.254161 2.160509 15 H 5.012854 4.715448 3.399236 3.810953 1.085878 6 7 8 9 10 6 C 0.000000 7 N 1.340188 0.000000 8 C 2.395876 2.804833 0.000000 9 H 3.390535 3.891652 1.086997 0.000000 10 H 5.995465 5.665277 3.948140 3.669314 0.000000 11 H 4.865922 4.831869 2.745779 2.389528 1.720056 12 O 4.945226 4.205586 3.618175 3.940024 2.473843 13 H 3.260933 2.070052 3.385541 4.298320 4.544113 14 H 1.088806 2.063904 3.390011 4.303469 7.073180 15 H 2.159157 3.382229 2.164384 2.508329 6.019896 11 12 13 14 15 11 H 0.000000 12 O 3.152521 0.000000 13 H 4.316777 2.607584 0.000000 14 H 5.886474 6.000621 4.127140 0.000000 15 H 4.604054 5.723372 4.897829 2.495293 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8727154 1.2158886 0.9552930 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0472565451 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.56D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.000175 -0.000394 -0.000041 Rot= 1.000000 0.000081 0.000016 0.000039 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.985113307 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000397748 -0.001315343 -0.000383275 2 6 -0.000189788 0.001441749 0.000169419 3 6 -0.001016289 0.000744164 0.001006084 4 6 0.000813682 -0.000873898 -0.000795319 5 6 0.000009135 0.000004536 0.000002715 6 6 -0.000002451 -0.000001987 -0.000001585 7 7 0.000000031 0.000007111 -0.000000875 8 6 -0.000009334 0.000001024 -0.000012364 9 1 0.000002647 -0.000001104 0.000000669 10 1 -0.000002674 -0.000007532 0.000000012 11 1 0.000001273 -0.000005286 -0.000000130 12 8 -0.000005939 -0.000002317 0.000014025 13 1 -0.000001765 0.000004912 0.000003243 14 1 -0.000000076 0.000005242 -0.000000006 15 1 0.000003801 -0.000001272 -0.000002614 ------------------------------------------------------------------- Cartesian Forces: Max 0.001441749 RMS 0.000443135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001527071 RMS 0.000280597 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 43 out of 73 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= -1.40D-07 DEPred=-1.31D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 3.73D-03 DXMaxT set to 3.83D-01 ITU= 0 1 0 Eigenvalues --- 0.00774 0.01199 0.01728 0.01800 0.02076 Eigenvalues --- 0.02421 0.02776 0.02938 0.03533 0.03816 Eigenvalues --- 0.04422 0.11351 0.12228 0.12945 0.13699 Eigenvalues --- 0.15700 0.15887 0.19430 0.21312 0.22102 Eigenvalues --- 0.23874 0.24556 0.25953 0.30889 0.34283 Eigenvalues --- 0.35011 0.35295 0.35329 0.35557 0.41489 Eigenvalues --- 0.43540 0.44829 0.46478 0.47025 0.49063 Eigenvalues --- 0.51018 0.59533 0.895771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.63305082D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07749 -0.07749 Iteration 1 RMS(Cart)= 0.00007980 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60051 -0.00001 -0.00001 -0.00002 -0.00003 2.60048 R2 1.91217 0.00000 0.00000 0.00000 0.00000 1.91216 R3 1.90862 0.00000 -0.00001 0.00000 -0.00001 1.90861 R4 2.83593 0.00001 0.00001 0.00002 0.00003 2.83596 R5 2.31121 -0.00001 0.00000 -0.00001 -0.00002 2.31120 R6 2.65036 0.00000 0.00000 0.00000 0.00000 2.65036 R7 2.64324 -0.00001 0.00000 -0.00001 -0.00002 2.64323 R8 2.52392 0.00000 0.00000 0.00000 0.00000 2.52392 R9 2.05466 0.00000 0.00000 0.00000 0.00000 2.05466 R10 2.63742 0.00000 0.00000 0.00000 -0.00001 2.63741 R11 2.63263 0.00000 0.00000 0.00001 0.00001 2.63264 R12 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R13 2.53259 0.00000 0.00000 0.00000 0.00001 2.53260 R14 2.05755 0.00000 0.00000 0.00000 0.00000 2.05755 R15 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 A1 2.01645 0.00000 0.00003 0.00004 0.00006 2.01651 A2 2.09899 0.00000 0.00001 0.00002 0.00004 2.09902 A3 2.03473 0.00000 0.00001 0.00002 0.00003 2.03476 A4 2.01656 0.00000 0.00000 0.00000 0.00000 2.01655 A5 2.13533 0.00000 0.00001 0.00000 0.00001 2.13534 A6 2.13129 0.00000 -0.00001 0.00000 -0.00001 2.13128 A7 2.06418 0.00001 0.00002 0.00002 0.00004 2.06422 A8 2.16180 -0.00001 -0.00002 -0.00003 -0.00006 2.16175 A9 2.05720 0.00000 0.00000 0.00002 0.00002 2.05722 A10 2.16298 0.00000 0.00000 -0.00001 -0.00001 2.16298 A11 2.07795 0.00001 0.00000 0.00003 0.00003 2.07798 A12 2.04225 0.00000 0.00000 -0.00002 -0.00002 2.04223 A13 2.06705 0.00000 0.00000 0.00000 0.00000 2.06705 A14 2.10181 0.00000 0.00000 0.00001 0.00001 2.10183 A15 2.11430 0.00000 0.00000 -0.00001 -0.00001 2.11429 A16 2.15904 0.00000 -0.00001 0.00001 0.00001 2.15904 A17 2.10003 0.00000 0.00000 0.00000 0.00000 2.10004 A18 2.02410 0.00000 0.00000 -0.00001 -0.00001 2.02410 A19 2.04616 0.00000 0.00000 -0.00001 0.00000 2.04615 A20 2.07383 0.00000 0.00000 -0.00001 -0.00001 2.07382 A21 2.10378 0.00000 0.00000 0.00001 0.00001 2.10379 A22 2.10516 0.00000 0.00000 0.00000 -0.00001 2.10516 D1 2.99648 0.00042 0.00007 0.00008 0.00015 2.99663 D2 -0.14972 -0.00042 0.00001 0.00014 0.00015 -0.14957 D3 0.40421 0.00042 -0.00003 -0.00008 -0.00011 0.40411 D4 -2.74199 -0.00042 -0.00009 -0.00001 -0.00011 -2.74210 D5 -2.61799 -0.00153 0.00000 0.00000 0.00000 -2.61799 D6 0.52016 -0.00098 0.00009 0.00002 0.00011 0.52027 D7 0.52820 -0.00069 0.00007 -0.00007 0.00000 0.52820 D8 -2.61683 -0.00015 0.00016 -0.00004 0.00011 -2.61672 D9 3.12649 0.00026 0.00006 0.00004 0.00011 3.12660 D10 -0.01525 0.00029 0.00008 0.00005 0.00013 -0.01512 D11 -0.01187 -0.00025 -0.00002 0.00002 0.00000 -0.01187 D12 3.12957 -0.00022 0.00000 0.00003 0.00002 3.12959 D13 -3.13887 -0.00030 -0.00006 -0.00008 -0.00014 -3.13902 D14 0.03358 -0.00033 -0.00010 -0.00004 -0.00014 0.03345 D15 -0.00071 0.00024 0.00003 -0.00006 -0.00003 -0.00074 D16 -3.11144 0.00021 -0.00001 -0.00001 -0.00002 -3.11146 D17 0.01381 0.00010 0.00000 0.00003 0.00003 0.01384 D18 -3.12763 0.00007 -0.00002 0.00003 0.00001 -3.12763 D19 -0.00840 -0.00006 -0.00001 0.00001 0.00000 -0.00840 D20 3.13807 0.00001 0.00000 -0.00002 -0.00002 3.13805 D21 3.12739 -0.00009 -0.00002 0.00001 -0.00002 3.12737 D22 -0.00933 -0.00002 -0.00002 -0.00002 -0.00004 -0.00937 D23 0.01005 -0.00010 -0.00002 0.00004 0.00003 0.01007 D24 3.12075 -0.00007 0.00002 0.00000 0.00002 3.12077 D25 -3.12570 -0.00007 0.00000 0.00005 0.00005 -3.12565 D26 -0.01500 -0.00004 0.00004 0.00000 0.00004 -0.01496 D27 -0.00339 0.00006 0.00002 -0.00005 -0.00003 -0.00343 D28 3.13351 -0.00001 0.00001 -0.00002 -0.00001 3.13351 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000334 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-6.078100D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3761 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0119 -DE/DX = 0.0 ! ! R3 R(1,11) 1.01 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5007 -DE/DX = 0.0 ! ! R5 R(2,12) 1.223 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4025 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3987 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3356 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0873 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3957 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3931 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3402 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,10) 115.534 -DE/DX = 0.0 ! ! A2 A(2,1,11) 120.263 -DE/DX = 0.0 ! ! A3 A(10,1,11) 116.5812 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.5402 -DE/DX = 0.0 ! ! A5 A(1,2,12) 122.3453 -DE/DX = 0.0 ! ! A6 A(3,2,12) 122.1139 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.2685 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.8621 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.8691 -DE/DX = 0.0 ! ! A10 A(3,4,7) 123.9298 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.058 -DE/DX = 0.0 ! ! A12 A(7,4,13) 117.0122 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.4334 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.4251 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.1406 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.7037 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.3231 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.9726 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.2362 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.8215 -DE/DX = 0.0 ! ! A21 A(3,8,9) 120.5376 -DE/DX = 0.0 ! ! A22 A(5,8,9) 120.617 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 171.6858 -DE/DX = 0.0004 ! ! D2 D(10,1,2,12) -8.5783 -DE/DX = -0.0004 ! ! D3 D(11,1,2,3) 23.1598 -DE/DX = 0.0004 ! ! D4 D(11,1,2,12) -157.1044 -DE/DX = -0.0004 ! ! D5 D(1,2,3,4) -149.9999 -DE/DX = -0.0015 ! ! D6 D(1,2,3,8) 29.803 -DE/DX = -0.001 ! ! D7 D(12,2,3,4) 30.2636 -DE/DX = -0.0007 ! ! D8 D(12,2,3,8) -149.9335 -DE/DX = -0.0001 ! ! D9 D(2,3,4,7) 179.1349 -DE/DX = 0.0003 ! ! D10 D(2,3,4,13) -0.8739 -DE/DX = 0.0003 ! ! D11 D(8,3,4,7) -0.6799 -DE/DX = -0.0003 ! ! D12 D(8,3,4,13) 179.3113 -DE/DX = -0.0002 ! ! D13 D(2,3,8,5) -179.8443 -DE/DX = -0.0003 ! ! D14 D(2,3,8,9) 1.9241 -DE/DX = -0.0003 ! ! D15 D(4,3,8,5) -0.0407 -DE/DX = 0.0002 ! ! D16 D(4,3,8,9) -178.2722 -DE/DX = 0.0002 ! ! D17 D(3,4,7,6) 0.7911 -DE/DX = 0.0001 ! ! D18 D(13,4,7,6) -179.2003 -DE/DX = 0.0001 ! ! D19 D(8,5,6,7) -0.4814 -DE/DX = -0.0001 ! ! D20 D(8,5,6,14) 179.7982 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) 179.186 -DE/DX = -0.0001 ! ! D22 D(15,5,6,14) -0.5344 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) 0.5756 -DE/DX = -0.0001 ! ! D24 D(6,5,8,9) 178.8057 -DE/DX = -0.0001 ! ! D25 D(15,5,8,3) -179.0893 -DE/DX = -0.0001 ! ! D26 D(15,5,8,9) -0.8592 -DE/DX = 0.0 ! ! D27 D(5,6,7,4) -0.1945 -DE/DX = 0.0001 ! ! D28 D(14,6,7,4) 179.5371 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01484583 RMS(Int)= 0.00798606 Iteration 2 RMS(Cart)= 0.00018798 RMS(Int)= 0.00798523 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00798523 Iteration 1 RMS(Cart)= 0.00809246 RMS(Int)= 0.00434584 Iteration 2 RMS(Cart)= 0.00440876 RMS(Int)= 0.00485477 Iteration 3 RMS(Cart)= 0.00240056 RMS(Int)= 0.00548216 Iteration 4 RMS(Cart)= 0.00130665 RMS(Int)= 0.00589482 Iteration 5 RMS(Cart)= 0.00071109 RMS(Int)= 0.00613585 Iteration 6 RMS(Cart)= 0.00038694 RMS(Int)= 0.00627126 Iteration 7 RMS(Cart)= 0.00021054 RMS(Int)= 0.00634610 Iteration 8 RMS(Cart)= 0.00011455 RMS(Int)= 0.00638715 Iteration 9 RMS(Cart)= 0.00006233 RMS(Int)= 0.00640959 Iteration 10 RMS(Cart)= 0.00003391 RMS(Int)= 0.00642182 Iteration 11 RMS(Cart)= 0.00001845 RMS(Int)= 0.00642848 Iteration 12 RMS(Cart)= 0.00001004 RMS(Int)= 0.00643211 Iteration 13 RMS(Cart)= 0.00000546 RMS(Int)= 0.00643409 Iteration 14 RMS(Cart)= 0.00000297 RMS(Int)= 0.00643516 Iteration 15 RMS(Cart)= 0.00000162 RMS(Int)= 0.00643575 Iteration 16 RMS(Cart)= 0.00000088 RMS(Int)= 0.00643607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.687379 -0.332323 1.028566 2 6 0 0.566962 0.078296 0.638541 3 6 0 1.611279 0.079091 1.716310 4 6 0 2.591004 1.082510 1.691285 5 6 0 2.649567 -0.728003 3.728218 6 6 0 3.572609 0.311435 3.604418 7 7 0 3.551873 1.209776 2.610187 8 6 0 1.644077 -0.839836 2.770428 9 1 0 0.915831 -1.645073 2.823728 10 1 0 -1.423835 -0.189942 0.349388 11 1 0 -0.956155 -0.293564 2.001419 12 8 0 0.804822 0.461952 -0.498144 13 1 0 2.583573 1.807610 0.881118 14 1 0 4.368674 0.430025 4.337731 15 1 0 2.721274 -1.431952 4.551898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.376263 0.000000 3 C 2.434355 1.500728 0.000000 4 C 3.631631 2.492681 1.402617 0.000000 5 C 4.310439 3.812278 2.403584 2.725891 0.000000 6 C 5.019654 4.229030 2.732352 2.284335 1.395623 7 N 4.780256 3.751976 2.417306 1.335607 2.412289 8 C 2.954207 2.558923 1.398810 2.399299 1.393154 9 H 2.741569 2.804773 2.163970 3.395341 2.159852 10 H 1.011890 2.029491 3.339577 4.420266 5.319643 11 H 1.010042 2.077403 2.609958 3.817342 4.021418 12 O 2.277801 1.223038 2.387627 2.892946 4.762479 13 H 3.911545 2.667600 2.151901 1.087288 3.813092 14 H 6.090600 5.316082 3.820762 3.254155 2.160523 15 H 5.024138 4.715535 3.399397 3.810853 1.085880 6 7 8 9 10 6 C 0.000000 7 N 1.340128 0.000000 8 C 2.395871 2.804688 0.000000 9 H 3.390556 3.891591 1.087010 0.000000 10 H 5.984233 5.641639 3.961803 3.703215 0.000000 11 H 4.842038 4.790924 2.766043 2.450939 1.720077 12 O 4.951193 4.215121 3.616983 3.935316 2.471880 13 H 3.260843 2.069949 3.385428 4.298386 4.509132 14 H 1.088820 2.063876 3.390046 4.303529 7.060056 15 H 2.159140 3.382139 2.164391 2.508309 6.032048 11 12 13 14 15 11 H 0.000000 12 O 3.149549 0.000000 13 H 4.266109 2.622426 0.000000 14 H 5.859670 6.007307 4.127045 0.000000 15 H 4.617830 5.723861 4.897791 2.495346 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8705969 1.2119204 0.9587155 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0079866493 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.56D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.008380 -0.034446 -0.010578 Rot= 0.999997 0.002014 0.001096 -0.000781 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.984654897 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000811943 -0.003056365 -0.000383663 2 6 -0.001416570 0.006963708 0.000859449 3 6 -0.001910861 0.000333165 0.002235371 4 6 0.001325994 -0.001434809 -0.001628843 5 6 -0.000002320 0.000012285 -0.000008488 6 6 0.000002507 0.000073506 0.000110023 7 7 -0.000196484 0.000034290 0.000081951 8 6 0.000337344 -0.000484341 -0.000429200 9 1 -0.000150676 0.000028950 -0.000093813 10 1 0.000088395 -0.000010116 -0.000067476 11 1 0.000252292 -0.000361694 0.000036207 12 8 0.000727911 -0.002099690 -0.000619603 13 1 0.000095367 0.000021054 -0.000057757 14 1 0.000043884 -0.000039091 -0.000054820 15 1 -0.000008726 0.000019149 0.000020660 ------------------------------------------------------------------- Cartesian Forces: Max 0.006963708 RMS 0.001356432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003262684 RMS 0.000691047 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 44 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00774 0.01200 0.01728 0.01800 0.02076 Eigenvalues --- 0.02421 0.02776 0.02938 0.03533 0.03815 Eigenvalues --- 0.04423 0.11349 0.12228 0.12945 0.13699 Eigenvalues --- 0.15700 0.15887 0.19425 0.21312 0.22101 Eigenvalues --- 0.23894 0.24546 0.25956 0.30887 0.34275 Eigenvalues --- 0.35011 0.35294 0.35326 0.35556 0.41467 Eigenvalues --- 0.43539 0.44827 0.46476 0.47025 0.49066 Eigenvalues --- 0.51023 0.59533 0.895781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.96363674D-04 EMin= 7.74009247D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01363943 RMS(Int)= 0.00024979 Iteration 2 RMS(Cart)= 0.00025889 RMS(Int)= 0.00005383 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005383 Iteration 1 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60076 -0.00015 0.00000 -0.00205 -0.00205 2.59871 R2 1.91220 -0.00002 0.00000 -0.00018 -0.00018 1.91201 R3 1.90870 -0.00005 0.00000 -0.00042 -0.00042 1.90828 R4 2.83596 -0.00020 0.00000 0.00088 0.00088 2.83684 R5 2.31121 0.00006 0.00000 -0.00057 -0.00057 2.31064 R6 2.65056 -0.00011 0.00000 -0.00045 -0.00045 2.65011 R7 2.64337 -0.00015 0.00000 -0.00070 -0.00069 2.64268 R8 2.52393 -0.00002 0.00000 -0.00005 -0.00005 2.52388 R9 2.05468 0.00006 0.00000 0.00026 0.00026 2.05494 R10 2.63735 0.00006 0.00000 -0.00004 -0.00004 2.63730 R11 2.63268 0.00001 0.00000 0.00039 0.00039 2.63307 R12 2.05202 0.00000 0.00000 0.00005 0.00005 2.05207 R13 2.53248 0.00007 0.00000 0.00020 0.00020 2.53267 R14 2.05757 -0.00001 0.00000 -0.00002 -0.00002 2.05755 R15 2.05415 0.00008 0.00000 0.00004 0.00004 2.05419 A1 2.01654 -0.00003 0.00000 0.00590 0.00579 2.02233 A2 2.09907 -0.00003 0.00000 0.00267 0.00256 2.10163 A3 2.03467 0.00019 0.00000 0.00529 0.00516 2.03982 A4 2.01624 -0.00080 0.00000 -0.00314 -0.00334 2.01290 A5 2.13439 0.00069 0.00000 0.00340 0.00320 2.13759 A6 2.13171 0.00024 0.00000 0.00117 0.00097 2.13267 A7 2.06421 0.00008 0.00000 0.00257 0.00251 2.06672 A8 2.16176 -0.00033 0.00000 -0.00347 -0.00353 2.15823 A9 2.05673 0.00028 0.00000 0.00146 0.00143 2.05815 A10 2.16326 -0.00022 0.00000 -0.00088 -0.00087 2.16239 A11 2.07785 0.00018 0.00000 0.00208 0.00208 2.07993 A12 2.04207 0.00004 0.00000 -0.00120 -0.00120 2.04087 A13 2.06706 -0.00005 0.00000 -0.00007 -0.00007 2.06699 A14 2.10184 0.00002 0.00000 0.00008 0.00008 2.10192 A15 2.11427 0.00003 0.00000 0.00000 0.00000 2.11427 A16 2.15896 -0.00001 0.00000 0.00022 0.00021 2.15917 A17 2.10010 0.00001 0.00000 0.00007 0.00007 2.10017 A18 2.02413 -0.00001 0.00000 -0.00029 -0.00028 2.02384 A19 2.04618 0.00008 0.00000 0.00007 0.00007 2.04625 A20 2.07404 -0.00008 0.00000 -0.00078 -0.00077 2.07328 A21 2.10353 -0.00011 0.00000 -0.00103 -0.00103 2.10249 A22 2.10515 0.00020 0.00000 0.00189 0.00188 2.10703 D1 2.97269 0.00160 0.00000 0.02504 0.02509 2.99778 D2 -0.12566 -0.00160 0.00000 -0.01177 -0.01176 -0.13742 D3 0.38022 0.00130 0.00000 -0.00280 -0.00281 0.37740 D4 -2.71814 -0.00191 0.00000 -0.03961 -0.03966 -2.75780 D5 -2.53073 -0.00326 0.00000 0.00000 0.00001 -2.53072 D6 0.57650 -0.00220 0.00000 0.02010 0.02010 0.59660 D7 0.56770 -0.00005 0.00000 0.03681 0.03680 0.60449 D8 -2.60826 0.00101 0.00000 0.05691 0.05689 -2.55137 D9 3.11202 0.00039 0.00000 0.00927 0.00931 3.12133 D10 -0.03162 0.00050 0.00000 0.01025 0.01028 -0.02134 D11 0.00269 -0.00060 0.00000 -0.00950 -0.00951 -0.00682 D12 -3.14094 -0.00049 0.00000 -0.00853 -0.00855 3.13370 D13 -3.12201 -0.00051 0.00000 -0.01384 -0.01381 -3.13582 D14 0.05207 -0.00064 0.00000 -0.01667 -0.01665 0.03542 D15 -0.01464 0.00054 0.00000 0.00620 0.00621 -0.00843 D16 -3.12375 0.00041 0.00000 0.00337 0.00337 -3.12038 D17 0.00805 0.00026 0.00000 0.00628 0.00629 0.01434 D18 -3.13154 0.00015 0.00000 0.00532 0.00534 -3.12620 D19 -0.00500 -0.00014 0.00000 -0.00287 -0.00287 -0.00787 D20 3.13738 0.00006 0.00000 -0.00081 -0.00082 3.13656 D21 3.13252 -0.00018 0.00000 -0.00275 -0.00274 3.12978 D22 -0.00829 0.00002 0.00000 -0.00069 -0.00069 -0.00897 D23 0.01575 -0.00021 0.00000 -0.00053 -0.00053 0.01522 D24 3.12482 -0.00008 0.00000 0.00225 0.00226 3.12708 D25 -3.12174 -0.00017 0.00000 -0.00066 -0.00066 -3.12240 D26 -0.01267 -0.00004 0.00000 0.00213 0.00214 -0.01054 D27 -0.00690 0.00012 0.00000 0.00009 0.00009 -0.00681 D28 3.13394 -0.00007 0.00000 -0.00188 -0.00189 3.13206 Item Value Threshold Converged? Maximum Force 0.001427 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.072721 0.001800 NO RMS Displacement 0.013649 0.001200 NO Predicted change in Energy=-9.910163D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.688877 -0.321618 1.032859 2 6 0 0.565094 0.084407 0.640666 3 6 0 1.605655 0.091224 1.722684 4 6 0 2.588430 1.091307 1.697091 5 6 0 2.651375 -0.731232 3.723676 6 6 0 3.573359 0.309636 3.604340 7 7 0 3.550551 1.213788 2.615293 8 6 0 1.642287 -0.836324 2.768611 9 1 0 0.912477 -1.640421 2.817952 10 1 0 -1.424430 -0.207159 0.347595 11 1 0 -0.959644 -0.278089 2.004725 12 8 0 0.816373 0.423469 -0.506932 13 1 0 2.583494 1.818718 0.888795 14 1 0 4.371639 0.423643 4.335952 15 1 0 2.726394 -1.441351 4.541783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.375179 0.000000 3 C 2.431291 1.501192 0.000000 4 C 3.630194 2.494749 1.402380 0.000000 5 C 4.308778 3.810878 2.402901 2.726290 0.000000 6 C 5.017735 4.228919 2.731335 2.284446 1.395601 7 N 4.778527 3.753346 2.416510 1.335580 2.412495 8 C 2.951624 2.556607 1.398445 2.399813 1.393360 9 H 2.736811 2.799336 2.163030 3.395215 2.161187 10 H 1.011793 2.032020 3.340856 4.428340 5.318342 11 H 1.009818 2.077712 2.607048 3.815589 4.024872 12 O 2.278571 1.222736 2.388418 2.905841 4.753800 13 H 3.912825 2.672702 2.153085 1.087425 3.813582 14 H 6.088897 5.316014 3.819730 3.254104 2.160538 15 H 5.022990 4.713583 3.398846 3.811255 1.085908 6 7 8 9 10 6 C 0.000000 7 N 1.340233 0.000000 8 C 2.395977 2.804984 0.000000 9 H 3.391375 3.891917 1.087028 0.000000 10 H 5.987601 5.649069 3.957515 3.690263 0.000000 11 H 4.842759 4.789609 2.768609 2.454002 1.722538 12 O 4.951413 4.224763 3.605329 3.914553 2.479739 13 H 3.260575 2.069284 3.386566 4.298789 4.523331 14 H 1.088808 2.063778 3.390197 4.304706 7.063945 15 H 2.159191 3.382360 2.164598 2.510283 6.028580 11 12 13 14 15 11 H 0.000000 12 O 3.155129 0.000000 13 H 4.265645 2.649054 0.000000 14 H 5.860856 6.007781 4.126329 0.000000 15 H 4.623496 5.710977 4.898244 2.495476 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8701266 1.2100647 0.9603395 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0041589241 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.58D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.003927 -0.010863 -0.001438 Rot= 0.999998 0.001953 0.000527 0.000722 Ang= 0.25 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.984756930 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000342953 -0.002052167 -0.000418041 2 6 -0.000083869 0.002437186 0.000310124 3 6 -0.001697105 0.001007463 0.001352819 4 6 0.001235397 -0.001203164 -0.001139855 5 6 -0.000078730 -0.000015250 -0.000034129 6 6 0.000032646 0.000058703 0.000073988 7 7 -0.000001214 -0.000073467 -0.000002077 8 6 0.000175470 -0.000074862 0.000062998 9 1 -0.000002005 -0.000000437 -0.000011425 10 1 0.000034548 0.000016658 0.000017796 11 1 -0.000004529 -0.000025898 0.000019581 12 8 0.000092990 -0.000064562 -0.000206102 13 1 -0.000052491 -0.000021940 -0.000031246 14 1 0.000000011 -0.000018980 -0.000005468 15 1 0.000005929 0.000030716 0.000011037 ------------------------------------------------------------------- Cartesian Forces: Max 0.002437186 RMS 0.000677783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002231875 RMS 0.000412699 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 44 out of 73 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= -1.02D-04 DEPred=-9.91D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 9.19D-02 DXNew= 6.4392D-01 2.7566D-01 Trust test= 1.03D+00 RLast= 9.19D-02 DXMaxT set to 3.83D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00774 0.01203 0.01726 0.01799 0.02066 Eigenvalues --- 0.02417 0.02783 0.02949 0.03533 0.03814 Eigenvalues --- 0.04260 0.11349 0.12230 0.12948 0.13701 Eigenvalues --- 0.15705 0.15887 0.19428 0.21366 0.22107 Eigenvalues --- 0.23887 0.24552 0.25926 0.30913 0.34253 Eigenvalues --- 0.35011 0.35292 0.35325 0.35553 0.41481 Eigenvalues --- 0.43605 0.44836 0.46478 0.47021 0.49065 Eigenvalues --- 0.51018 0.59532 0.895731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.40400752D-07 EMin= 7.73937367D-03 Quartic linear search produced a step of 0.04183. Iteration 1 RMS(Cart)= 0.00060152 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000234 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59871 0.00016 -0.00009 0.00046 0.00037 2.59908 R2 1.91201 -0.00003 -0.00001 -0.00004 -0.00005 1.91197 R3 1.90828 0.00002 -0.00002 0.00007 0.00005 1.90833 R4 2.83684 -0.00007 0.00004 -0.00032 -0.00028 2.83656 R5 2.31064 0.00020 -0.00002 0.00022 0.00020 2.31084 R6 2.65011 -0.00004 -0.00002 -0.00002 -0.00004 2.65007 R7 2.64268 0.00009 -0.00003 0.00019 0.00016 2.64284 R8 2.52388 0.00004 0.00000 0.00006 0.00005 2.52393 R9 2.05494 0.00001 0.00001 0.00000 0.00001 2.05495 R10 2.63730 0.00000 0.00000 0.00002 0.00002 2.63732 R11 2.63307 -0.00004 0.00002 -0.00013 -0.00011 2.63296 R12 2.05207 -0.00001 0.00000 -0.00003 -0.00003 2.05204 R13 2.53267 0.00001 0.00001 -0.00003 -0.00003 2.53265 R14 2.05755 -0.00001 0.00000 -0.00001 -0.00002 2.05753 R15 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 A1 2.02233 -0.00003 0.00024 -0.00047 -0.00023 2.02210 A2 2.10163 0.00002 0.00011 -0.00004 0.00006 2.10169 A3 2.03982 0.00001 0.00022 -0.00010 0.00011 2.03993 A4 2.01290 -0.00002 -0.00014 0.00005 -0.00010 2.01280 A5 2.13759 0.00005 0.00013 -0.00006 0.00006 2.13766 A6 2.13267 -0.00002 0.00004 0.00001 0.00004 2.13271 A7 2.06672 -0.00003 0.00011 -0.00009 0.00002 2.06673 A8 2.15823 0.00008 -0.00015 0.00036 0.00021 2.15844 A9 2.05815 -0.00005 0.00006 -0.00028 -0.00022 2.05793 A10 2.16239 0.00000 -0.00004 0.00010 0.00006 2.16245 A11 2.07993 -0.00006 0.00009 -0.00046 -0.00038 2.07955 A12 2.04087 0.00007 -0.00005 0.00037 0.00032 2.04118 A13 2.06699 0.00001 0.00000 0.00007 0.00007 2.06706 A14 2.10192 -0.00003 0.00000 -0.00020 -0.00020 2.10173 A15 2.11427 0.00002 0.00000 0.00013 0.00013 2.11439 A16 2.15917 -0.00004 0.00001 -0.00020 -0.00019 2.15898 A17 2.10017 0.00000 0.00000 -0.00001 0.00000 2.10017 A18 2.02384 0.00004 -0.00001 0.00020 0.00019 2.02403 A19 2.04625 0.00004 0.00000 0.00014 0.00014 2.04639 A20 2.07328 0.00004 -0.00003 0.00018 0.00015 2.07342 A21 2.10249 -0.00003 -0.00004 -0.00020 -0.00025 2.10225 A22 2.10703 -0.00001 0.00008 0.00005 0.00012 2.10715 D1 2.99778 0.00063 0.00105 -0.00102 0.00003 2.99781 D2 -0.13742 -0.00067 -0.00049 -0.00122 -0.00171 -0.13914 D3 0.37740 0.00063 -0.00012 0.00025 0.00013 0.37753 D4 -2.75780 -0.00067 -0.00166 0.00004 -0.00162 -2.75941 D5 -2.53072 -0.00223 0.00000 0.00000 0.00000 -2.53073 D6 0.59660 -0.00144 0.00084 -0.00004 0.00080 0.59740 D7 0.60449 -0.00094 0.00154 0.00020 0.00174 0.60624 D8 -2.55137 -0.00015 0.00238 0.00017 0.00255 -2.54882 D9 3.12133 0.00036 0.00039 -0.00039 0.00000 3.12133 D10 -0.02134 0.00041 0.00043 -0.00047 -0.00004 -0.02138 D11 -0.00682 -0.00038 -0.00040 -0.00036 -0.00076 -0.00758 D12 3.13370 -0.00033 -0.00036 -0.00044 -0.00080 3.13290 D13 -3.13582 -0.00039 -0.00058 0.00131 0.00074 -3.13509 D14 0.03542 -0.00047 -0.00070 0.00047 -0.00022 0.03519 D15 -0.00843 0.00039 0.00026 0.00128 0.00154 -0.00690 D16 -3.12038 0.00032 0.00014 0.00044 0.00058 -3.11980 D17 0.01434 0.00013 0.00026 -0.00077 -0.00051 0.01383 D18 -3.12620 0.00008 0.00022 -0.00070 -0.00047 -3.12667 D19 -0.00787 -0.00009 -0.00012 -0.00011 -0.00023 -0.00809 D20 3.13656 0.00003 -0.00003 0.00046 0.00043 3.13699 D21 3.12978 -0.00013 -0.00011 -0.00016 -0.00027 3.12951 D22 -0.00897 -0.00001 -0.00003 0.00041 0.00038 -0.00859 D23 0.01522 -0.00017 -0.00002 -0.00106 -0.00108 0.01414 D24 3.12708 -0.00010 0.00009 -0.00022 -0.00013 3.12696 D25 -3.12240 -0.00013 -0.00003 -0.00101 -0.00104 -3.12344 D26 -0.01054 -0.00006 0.00009 -0.00017 -0.00008 -0.01062 D27 -0.00681 0.00011 0.00000 0.00102 0.00102 -0.00579 D28 3.13206 0.00000 -0.00008 0.00047 0.00039 3.13245 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.002303 0.001800 NO RMS Displacement 0.000601 0.001200 YES Predicted change in Energy=-4.914846D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.689145 -0.321194 1.033165 2 6 0 0.564994 0.084789 0.640773 3 6 0 1.605504 0.091367 1.722637 4 6 0 2.588399 1.091305 1.697117 5 6 0 2.651409 -0.731251 3.723622 6 6 0 3.573194 0.309849 3.604659 7 7 0 3.550618 1.213622 2.615280 8 6 0 1.642854 -0.836775 2.768127 9 1 0 0.913268 -1.641105 2.817054 10 1 0 -1.424605 -0.206550 0.347868 11 1 0 -0.959875 -0.277628 2.005070 12 8 0 0.816668 0.422251 -0.507323 13 1 0 2.583224 1.818603 0.888713 14 1 0 4.371293 0.423896 4.336449 15 1 0 2.726377 -1.441178 4.541879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.375376 0.000000 3 C 2.431253 1.501045 0.000000 4 C 3.630190 2.494615 1.402359 0.000000 5 C 4.308828 3.810906 2.403031 2.726243 0.000000 6 C 5.017801 4.229012 2.731583 2.284559 1.395611 7 N 4.778529 3.753251 2.416555 1.335609 2.412371 8 C 2.951971 2.556696 1.398532 2.399711 1.393302 9 H 2.737179 2.799322 2.162961 3.395054 2.161211 10 H 1.011769 2.032037 3.340704 4.428216 5.318356 11 H 1.009847 2.077950 2.607124 3.815634 4.024993 12 O 2.278878 1.222842 2.388403 2.906238 4.753707 13 H 3.912543 2.672234 2.152838 1.087431 3.813544 14 H 6.088914 5.316101 3.819971 3.254262 2.160538 15 H 5.023070 4.713680 3.398996 3.811191 1.085892 6 7 8 9 10 6 C 0.000000 7 N 1.340219 0.000000 8 C 2.395986 2.804828 0.000000 9 H 3.391423 3.891760 1.087031 0.000000 10 H 5.987599 5.648972 3.957794 3.690593 0.000000 11 H 4.842781 4.789649 2.769314 2.455005 1.722598 12 O 4.951713 4.225092 3.605038 3.913854 2.479929 13 H 3.260789 2.069514 3.386374 4.298469 4.522880 14 H 1.088800 2.063879 3.390178 4.304733 7.063899 15 H 2.159068 3.382177 2.164607 2.510450 6.028655 11 12 13 14 15 11 H 0.000000 12 O 3.155638 0.000000 13 H 4.265441 2.649421 0.000000 14 H 5.860786 6.008118 4.126656 0.000000 15 H 4.623603 5.710849 4.898192 2.495285 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8700290 1.2099296 0.9603674 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.9959274467 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.58D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.000085 -0.000410 -0.000066 Rot= 1.000000 0.000059 0.000007 0.000028 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.984757438 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000491181 -0.001935802 -0.000465403 2 6 -0.000152520 0.002173192 0.000140941 3 6 -0.001552863 0.000989843 0.001445507 4 6 0.001220557 -0.001208754 -0.001127803 5 6 -0.000027097 -0.000018466 -0.000014248 6 6 0.000011429 0.000019574 -0.000011673 7 7 -0.000011990 -0.000002999 -0.000004856 8 6 0.000020630 -0.000003095 0.000038805 9 1 0.000005596 -0.000008064 0.000004623 10 1 0.000001305 -0.000001585 0.000012114 11 1 0.000002258 0.000000078 -0.000005632 12 8 0.000001080 -0.000010052 -0.000000967 13 1 -0.000007751 0.000003144 -0.000010608 14 1 -0.000000350 0.000001317 -0.000004537 15 1 -0.000001466 0.000001669 0.000003738 ------------------------------------------------------------------- Cartesian Forces: Max 0.002173192 RMS 0.000644277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002185233 RMS 0.000401637 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 44 out of 73 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= -5.09D-07 DEPred=-4.91D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 5.06D-03 DXMaxT set to 3.83D-01 ITU= 0 1 0 Eigenvalues --- 0.00775 0.01237 0.01720 0.01806 0.02042 Eigenvalues --- 0.02414 0.02792 0.02960 0.03535 0.03818 Eigenvalues --- 0.04051 0.11390 0.12281 0.12948 0.13659 Eigenvalues --- 0.15623 0.15886 0.19397 0.21146 0.22184 Eigenvalues --- 0.23885 0.24553 0.26020 0.30603 0.34216 Eigenvalues --- 0.34998 0.35178 0.35310 0.35536 0.41875 Eigenvalues --- 0.43642 0.44802 0.46474 0.47046 0.49002 Eigenvalues --- 0.50849 0.59659 0.899951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.38613456D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03991 -0.03991 Iteration 1 RMS(Cart)= 0.00009069 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59908 -0.00001 0.00001 -0.00004 -0.00003 2.59906 R2 1.91197 -0.00001 0.00000 -0.00001 -0.00001 1.91195 R3 1.90833 -0.00001 0.00000 -0.00001 -0.00001 1.90833 R4 2.83656 -0.00001 -0.00001 -0.00002 -0.00003 2.83654 R5 2.31084 0.00000 0.00001 0.00000 0.00001 2.31084 R6 2.65007 0.00000 0.00000 0.00001 0.00001 2.65008 R7 2.64284 0.00003 0.00001 0.00006 0.00007 2.64291 R8 2.52393 -0.00002 0.00000 -0.00003 -0.00002 2.52391 R9 2.05495 0.00001 0.00000 0.00002 0.00002 2.05497 R10 2.63732 0.00002 0.00000 0.00005 0.00005 2.63737 R11 2.63296 -0.00003 0.00000 -0.00006 -0.00006 2.63289 R12 2.05204 0.00000 0.00000 0.00001 0.00001 2.05204 R13 2.53265 0.00000 0.00000 -0.00002 -0.00002 2.53262 R14 2.05753 0.00000 0.00000 -0.00001 -0.00001 2.05753 R15 2.05419 0.00000 0.00000 0.00001 0.00001 2.05420 A1 2.02210 0.00001 -0.00001 0.00004 0.00003 2.02213 A2 2.10169 0.00000 0.00000 -0.00007 -0.00007 2.10162 A3 2.03993 0.00000 0.00000 -0.00007 -0.00006 2.03986 A4 2.01280 0.00001 0.00000 0.00001 0.00000 2.01281 A5 2.13766 0.00000 0.00000 0.00000 0.00000 2.13766 A6 2.13271 -0.00001 0.00000 -0.00001 -0.00001 2.13271 A7 2.06673 -0.00001 0.00000 -0.00006 -0.00006 2.06668 A8 2.15844 0.00002 0.00001 0.00006 0.00007 2.15851 A9 2.05793 0.00000 -0.00001 -0.00001 -0.00002 2.05792 A10 2.16245 0.00000 0.00000 0.00001 0.00001 2.16246 A11 2.07955 -0.00001 -0.00002 -0.00005 -0.00006 2.07949 A12 2.04118 0.00001 0.00001 0.00003 0.00005 2.04123 A13 2.06706 0.00000 0.00000 -0.00001 -0.00001 2.06705 A14 2.10173 0.00000 -0.00001 0.00002 0.00001 2.10173 A15 2.11439 0.00000 0.00001 -0.00001 0.00000 2.11439 A16 2.15898 0.00001 -0.00001 0.00002 0.00001 2.15900 A17 2.10017 0.00000 0.00000 -0.00001 -0.00001 2.10016 A18 2.02403 0.00000 0.00001 -0.00001 0.00000 2.02403 A19 2.04639 0.00000 0.00001 -0.00001 -0.00001 2.04638 A20 2.07342 0.00000 0.00001 0.00000 0.00001 2.07343 A21 2.10225 0.00001 -0.00001 0.00005 0.00004 2.10229 A22 2.10715 -0.00001 0.00000 -0.00005 -0.00005 2.10711 D1 2.99781 0.00060 0.00000 -0.00010 -0.00010 2.99771 D2 -0.13914 -0.00061 -0.00007 -0.00018 -0.00025 -0.13939 D3 0.37753 0.00060 0.00001 0.00011 0.00012 0.37765 D4 -2.75941 -0.00060 -0.00006 0.00003 -0.00003 -2.75945 D5 -2.53073 -0.00219 0.00000 0.00000 0.00000 -2.53073 D6 0.59740 -0.00141 0.00003 -0.00025 -0.00022 0.59719 D7 0.60624 -0.00098 0.00007 0.00008 0.00015 0.60638 D8 -2.54882 -0.00021 0.00010 -0.00017 -0.00007 -2.54889 D9 3.12133 0.00036 0.00000 -0.00015 -0.00015 3.12118 D10 -0.02138 0.00041 0.00000 -0.00013 -0.00013 -0.02151 D11 -0.00758 -0.00036 -0.00003 0.00008 0.00005 -0.00753 D12 3.13290 -0.00032 -0.00003 0.00010 0.00007 3.13296 D13 -3.13509 -0.00042 0.00003 0.00015 0.00018 -3.13490 D14 0.03519 -0.00046 -0.00001 0.00026 0.00025 0.03544 D15 -0.00690 0.00035 0.00006 -0.00009 -0.00003 -0.00693 D16 -3.11980 0.00031 0.00002 0.00001 0.00003 -3.11977 D17 0.01383 0.00014 -0.00002 -0.00001 -0.00003 0.01380 D18 -3.12667 0.00010 -0.00002 -0.00002 -0.00004 -3.12672 D19 -0.00809 -0.00008 -0.00001 0.00005 0.00004 -0.00806 D20 3.13699 0.00002 0.00002 0.00001 0.00003 3.13702 D21 3.12951 -0.00013 -0.00001 0.00011 0.00010 3.12960 D22 -0.00859 -0.00003 0.00002 0.00007 0.00009 -0.00850 D23 0.01414 -0.00014 -0.00004 0.00003 -0.00001 0.01413 D24 3.12696 -0.00010 -0.00001 -0.00007 -0.00007 3.12688 D25 -3.12344 -0.00010 -0.00004 -0.00003 -0.00007 -3.12351 D26 -0.01062 -0.00006 0.00000 -0.00013 -0.00013 -0.01075 D27 -0.00579 0.00009 0.00004 -0.00006 -0.00002 -0.00581 D28 3.13245 -0.00001 0.00002 -0.00003 -0.00001 3.13244 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000308 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-1.645009D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3754 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0118 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0098 -DE/DX = 0.0 ! ! R4 R(2,3) 1.501 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2228 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4024 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3985 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3356 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0874 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3956 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3933 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3402 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,10) 115.858 -DE/DX = 0.0 ! ! A2 A(2,1,11) 120.4179 -DE/DX = 0.0 ! ! A3 A(10,1,11) 116.8793 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.3251 -DE/DX = 0.0 ! ! A5 A(1,2,12) 122.4788 -DE/DX = 0.0 ! ! A6 A(3,2,12) 122.1955 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.4152 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.6696 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.9109 -DE/DX = 0.0 ! ! A10 A(3,4,7) 123.8993 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.1495 -DE/DX = 0.0 ! ! A12 A(7,4,13) 116.9512 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.4338 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.42 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.1458 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.7005 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.3307 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.9685 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.2496 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.7985 -DE/DX = 0.0 ! ! A21 A(3,8,9) 120.4498 -DE/DX = 0.0 ! ! A22 A(5,8,9) 120.731 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 171.7618 -DE/DX = 0.0006 ! ! D2 D(10,1,2,12) -7.9719 -DE/DX = -0.0006 ! ! D3 D(11,1,2,3) 21.6311 -DE/DX = 0.0006 ! ! D4 D(11,1,2,12) -158.1027 -DE/DX = -0.0006 ! ! D5 D(1,2,3,4) -144.9999 -DE/DX = -0.0022 ! ! D6 D(1,2,3,8) 34.2287 -DE/DX = -0.0014 ! ! D7 D(12,2,3,4) 34.7347 -DE/DX = -0.001 ! ! D8 D(12,2,3,8) -146.0367 -DE/DX = -0.0002 ! ! D9 D(2,3,4,7) 178.8389 -DE/DX = 0.0004 ! ! D10 D(2,3,4,13) -1.2248 -DE/DX = 0.0004 ! ! D11 D(8,3,4,7) -0.4346 -DE/DX = -0.0004 ! ! D12 D(8,3,4,13) 179.5017 -DE/DX = -0.0003 ! ! D13 D(2,3,8,5) -179.6273 -DE/DX = -0.0004 ! ! D14 D(2,3,8,9) 2.0165 -DE/DX = -0.0005 ! ! D15 D(4,3,8,5) -0.3951 -DE/DX = 0.0003 ! ! D16 D(4,3,8,9) -178.7513 -DE/DX = 0.0003 ! ! D17 D(3,4,7,6) 0.7923 -DE/DX = 0.0001 ! ! D18 D(13,4,7,6) -179.1453 -DE/DX = 0.0001 ! ! D19 D(8,5,6,7) -0.4638 -DE/DX = -0.0001 ! ! D20 D(8,5,6,14) 179.7364 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) 179.3077 -DE/DX = -0.0001 ! ! D22 D(15,5,6,14) -0.4922 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) 0.8099 -DE/DX = -0.0001 ! ! D24 D(6,5,8,9) 179.1614 -DE/DX = -0.0001 ! ! D25 D(15,5,8,3) -178.9598 -DE/DX = -0.0001 ! ! D26 D(15,5,8,9) -0.6083 -DE/DX = -0.0001 ! ! D27 D(5,6,7,4) -0.3316 -DE/DX = 0.0001 ! ! D28 D(14,6,7,4) 179.4762 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01489120 RMS(Int)= 0.00798681 Iteration 2 RMS(Cart)= 0.00018728 RMS(Int)= 0.00798599 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00798599 Iteration 1 RMS(Cart)= 0.00811967 RMS(Int)= 0.00434696 Iteration 2 RMS(Cart)= 0.00442470 RMS(Int)= 0.00485593 Iteration 3 RMS(Cart)= 0.00240965 RMS(Int)= 0.00548356 Iteration 4 RMS(Cart)= 0.00131177 RMS(Int)= 0.00589645 Iteration 5 RMS(Cart)= 0.00071394 RMS(Int)= 0.00613764 Iteration 6 RMS(Cart)= 0.00038852 RMS(Int)= 0.00627314 Iteration 7 RMS(Cart)= 0.00021142 RMS(Int)= 0.00634805 Iteration 8 RMS(Cart)= 0.00011504 RMS(Int)= 0.00638914 Iteration 9 RMS(Cart)= 0.00006260 RMS(Int)= 0.00641159 Iteration 10 RMS(Cart)= 0.00003406 RMS(Int)= 0.00642384 Iteration 11 RMS(Cart)= 0.00001853 RMS(Int)= 0.00643051 Iteration 12 RMS(Cart)= 0.00001008 RMS(Int)= 0.00643415 Iteration 13 RMS(Cart)= 0.00000549 RMS(Int)= 0.00643612 Iteration 14 RMS(Cart)= 0.00000299 RMS(Int)= 0.00643720 Iteration 15 RMS(Cart)= 0.00000162 RMS(Int)= 0.00643778 Iteration 16 RMS(Cart)= 0.00000088 RMS(Int)= 0.00643810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.693362 -0.291229 1.041985 2 6 0 0.573786 0.050361 0.630059 3 6 0 1.617443 0.062839 1.708819 4 6 0 2.575002 1.087522 1.699068 5 6 0 2.658905 -0.739014 3.720940 6 6 0 3.561516 0.319694 3.611167 7 7 0 3.527200 1.226699 2.625229 8 6 0 1.660322 -0.862087 2.757129 9 1 0 0.943675 -1.678280 2.800995 10 1 0 -1.429830 -0.157315 0.361265 11 1 0 -0.952226 -0.216173 2.015245 12 8 0 0.822653 0.376638 -0.521883 13 1 0 2.558292 1.820159 0.895629 14 1 0 4.351017 0.448074 4.349890 15 1 0 2.739785 -1.447888 4.539553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.375511 0.000000 3 C 2.431018 1.501032 0.000000 4 C 3.607619 2.494664 1.402494 0.000000 5 C 4.314511 3.811087 2.403382 2.726030 0.000000 6 C 5.007785 4.229193 2.732091 2.284489 1.395571 7 N 4.756460 3.753282 2.416930 1.335599 2.412167 8 C 2.967731 2.556863 1.398672 2.399398 1.393286 9 H 2.774512 2.799639 2.162940 3.394868 2.161142 10 H 1.011779 2.032204 3.339197 4.402046 5.323865 11 H 1.009892 2.078098 2.602872 3.773715 4.027781 12 O 2.278164 1.222850 2.388764 2.916968 4.755844 13 H 3.879772 2.672261 2.152823 1.087451 3.813381 14 H 6.077381 5.316276 3.820483 3.254225 2.160555 15 H 5.035608 4.713857 3.399266 3.811012 1.085897 6 7 8 9 10 6 C 0.000000 7 N 1.340116 0.000000 8 C 2.395939 2.804579 0.000000 9 H 3.391367 3.891581 1.087050 0.000000 10 H 5.975192 5.622559 3.973148 3.728155 0.000000 11 H 4.817466 4.745442 2.791595 2.519841 1.722562 12 O 4.958499 4.235740 3.603894 3.908818 2.477647 13 H 3.260675 2.069418 3.386145 4.298428 4.483421 14 H 1.088809 2.063828 3.390169 4.304699 7.049383 15 H 2.159048 3.382023 2.164587 2.510314 6.042297 11 12 13 14 15 11 H 0.000000 12 O 3.152561 0.000000 13 H 4.209979 2.665621 0.000000 14 H 5.832338 6.015698 4.126548 0.000000 15 H 4.638986 5.711605 4.898087 2.495338 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8680658 1.2055570 0.9642113 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.9593536217 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.57D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.007015 -0.034411 -0.009631 Rot= 0.999997 0.001975 0.001007 -0.000791 Ang= 0.27 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.984173961 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000818296 -0.003662766 -0.000332712 2 6 -0.001206886 0.007808294 0.000447955 3 6 -0.002436219 0.000482487 0.002883557 4 6 0.001680623 -0.001706056 -0.001999154 5 6 -0.000020408 -0.000018802 -0.000012939 6 6 0.000010765 0.000079877 0.000116835 7 7 -0.000190437 0.000019635 0.000066400 8 6 0.000346087 -0.000467191 -0.000457701 9 1 -0.000121996 0.000027400 -0.000055739 10 1 0.000086178 -0.000002796 -0.000067603 11 1 0.000214471 -0.000394800 0.000042964 12 8 0.000686766 -0.002174304 -0.000538405 13 1 0.000104774 0.000025245 -0.000063519 14 1 0.000043465 -0.000037457 -0.000053291 15 1 -0.000015477 0.000021235 0.000023353 ------------------------------------------------------------------- Cartesian Forces: Max 0.007808294 RMS 0.001544839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003909691 RMS 0.000795139 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 45 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00775 0.01238 0.01720 0.01806 0.02043 Eigenvalues --- 0.02413 0.02792 0.02960 0.03535 0.03818 Eigenvalues --- 0.04053 0.11388 0.12280 0.12948 0.13659 Eigenvalues --- 0.15623 0.15886 0.19387 0.21138 0.22181 Eigenvalues --- 0.23898 0.24541 0.26021 0.30601 0.34208 Eigenvalues --- 0.34997 0.35177 0.35310 0.35535 0.41853 Eigenvalues --- 0.43640 0.44799 0.46472 0.47046 0.49004 Eigenvalues --- 0.50856 0.59659 0.899961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.05595820D-04 EMin= 7.75253926D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01268474 RMS(Int)= 0.00024233 Iteration 2 RMS(Cart)= 0.00025590 RMS(Int)= 0.00005740 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005740 Iteration 1 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59934 -0.00014 0.00000 -0.00218 -0.00218 2.59716 R2 1.91198 -0.00002 0.00000 -0.00036 -0.00036 1.91162 R3 1.90842 -0.00005 0.00000 -0.00050 -0.00050 1.90792 R4 2.83654 -0.00011 0.00000 0.00071 0.00071 2.83725 R5 2.31085 0.00007 0.00000 -0.00035 -0.00035 2.31051 R6 2.65033 -0.00012 0.00000 -0.00043 -0.00043 2.64990 R7 2.64311 -0.00014 0.00000 0.00005 0.00006 2.64316 R8 2.52392 -0.00002 0.00000 -0.00022 -0.00022 2.52369 R9 2.05499 0.00006 0.00000 0.00051 0.00051 2.05549 R10 2.63725 0.00008 0.00000 0.00046 0.00046 2.63770 R11 2.63293 0.00000 0.00000 -0.00034 -0.00034 2.63259 R12 2.05205 0.00000 0.00000 0.00008 0.00008 2.05213 R13 2.53245 0.00009 0.00000 -0.00004 -0.00004 2.53241 R14 2.05755 -0.00001 0.00000 -0.00010 -0.00010 2.05745 R15 2.05423 0.00006 0.00000 0.00012 0.00012 2.05435 A1 2.02217 -0.00005 0.00000 0.00584 0.00572 2.02789 A2 2.10167 0.00001 0.00000 0.00248 0.00237 2.10404 A3 2.03977 0.00017 0.00000 0.00462 0.00449 2.04426 A4 2.01237 -0.00071 0.00000 -0.00272 -0.00295 2.00942 A5 2.13631 0.00072 0.00000 0.00345 0.00321 2.13952 A6 2.13328 0.00016 0.00000 0.00112 0.00089 2.13417 A7 2.06666 0.00001 0.00000 0.00173 0.00168 2.06834 A8 2.15852 -0.00027 0.00000 -0.00218 -0.00223 2.15629 A9 2.05717 0.00030 0.00000 0.00111 0.00108 2.05825 A10 2.16286 -0.00023 0.00000 -0.00069 -0.00069 2.16217 A11 2.07930 0.00019 0.00000 0.00124 0.00123 2.08054 A12 2.04102 0.00004 0.00000 -0.00054 -0.00054 2.04047 A13 2.06706 -0.00005 0.00000 -0.00009 -0.00009 2.06697 A14 2.10175 0.00002 0.00000 0.00006 0.00006 2.10180 A15 2.11438 0.00003 0.00000 0.00004 0.00004 2.11441 A16 2.15886 -0.00001 0.00000 0.00018 0.00017 2.15903 A17 2.10024 0.00001 0.00000 -0.00003 -0.00003 2.10021 A18 2.02408 0.00000 0.00000 -0.00014 -0.00014 2.02394 A19 2.04643 0.00008 0.00000 0.00014 0.00013 2.04656 A20 2.07377 -0.00009 0.00000 -0.00057 -0.00057 2.07320 A21 2.10198 -0.00006 0.00000 -0.00042 -0.00042 2.10155 A22 2.10704 0.00015 0.00000 0.00107 0.00107 2.10810 D1 2.97377 0.00178 0.00000 0.02369 0.02373 2.99750 D2 -0.11548 -0.00179 0.00000 -0.01550 -0.01549 -0.13097 D3 0.35376 0.00146 0.00000 -0.00372 -0.00372 0.35003 D4 -2.73549 -0.00211 0.00000 -0.04290 -0.04295 -2.77844 D5 -2.44346 -0.00391 0.00000 0.00000 0.00001 -2.44346 D6 0.65343 -0.00262 0.00000 0.01767 0.01767 0.67110 D7 0.64589 -0.00033 0.00000 0.03919 0.03917 0.68506 D8 -2.54041 0.00096 0.00000 0.05685 0.05684 -2.48357 D9 3.10654 0.00050 0.00000 0.00739 0.00741 3.11396 D10 -0.03804 0.00062 0.00000 0.00814 0.00816 -0.02988 D11 0.00703 -0.00070 0.00000 -0.00915 -0.00916 -0.00213 D12 -3.13755 -0.00058 0.00000 -0.00840 -0.00841 3.13722 D13 -3.11795 -0.00063 0.00000 -0.01076 -0.01075 -3.12870 D14 0.05403 -0.00078 0.00000 -0.01384 -0.01383 0.04020 D15 -0.02083 0.00065 0.00000 0.00683 0.00683 -0.01400 D16 -3.13204 0.00050 0.00000 0.00375 0.00375 -3.12829 D17 0.00801 0.00030 0.00000 0.00527 0.00527 0.01328 D18 -3.13065 0.00019 0.00000 0.00453 0.00454 -3.12612 D19 -0.00465 -0.00017 0.00000 -0.00265 -0.00265 -0.00730 D20 3.13636 0.00006 0.00000 -0.00029 -0.00029 3.13607 D21 3.13475 -0.00021 0.00000 -0.00176 -0.00176 3.13299 D22 -0.00742 0.00001 0.00000 0.00060 0.00060 -0.00682 D23 0.01979 -0.00025 0.00000 -0.00142 -0.00142 0.01837 D24 3.13091 -0.00011 0.00000 0.00164 0.00165 3.13256 D25 -3.11960 -0.00020 0.00000 -0.00232 -0.00232 -3.12191 D26 -0.00848 -0.00006 0.00000 0.00075 0.00075 -0.00773 D27 -0.00927 0.00015 0.00000 0.00081 0.00081 -0.00847 D28 3.13288 -0.00007 0.00000 -0.00146 -0.00146 3.13142 Item Value Threshold Converged? Maximum Force 0.001441 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.072008 0.001800 NO RMS Displacement 0.012689 0.001200 NO Predicted change in Energy=-1.037874D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.694787 -0.279778 1.044982 2 6 0 0.571920 0.057524 0.632023 3 6 0 1.612317 0.073651 1.714398 4 6 0 2.572605 1.095464 1.704483 5 6 0 2.660669 -0.742130 3.716687 6 6 0 3.562049 0.318389 3.611291 7 7 0 3.525882 1.230318 2.630002 8 6 0 1.659528 -0.859667 2.755098 9 1 0 0.942293 -1.675607 2.795465 10 1 0 -1.431396 -0.170946 0.360241 11 1 0 -0.955133 -0.202677 2.017413 12 8 0 0.833055 0.338533 -0.528907 13 1 0 2.557648 1.830110 0.902480 14 1 0 4.353391 0.442766 4.348646 15 1 0 2.744134 -1.455951 4.530788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.374356 0.000000 3 C 2.428118 1.501407 0.000000 4 C 3.605840 2.496043 1.402267 0.000000 5 C 4.314031 3.810180 2.402852 2.726439 0.000000 6 C 5.006436 4.229062 2.731219 2.284461 1.395813 7 N 4.754653 3.754099 2.416183 1.335481 2.412473 8 C 2.967080 2.555695 1.398702 2.400008 1.393109 9 H 2.773547 2.796677 2.162762 3.395142 2.161676 10 H 1.011586 2.034536 3.340323 4.409399 5.323248 11 H 1.009627 2.078196 2.599995 3.772006 4.031447 12 O 2.278977 1.222667 2.389525 2.930360 4.746901 13 H 3.879468 2.675505 2.153604 1.087721 3.814025 14 H 6.076214 5.316129 3.819555 3.254046 2.160708 15 H 5.035911 4.712695 3.398933 3.811449 1.085941 6 7 8 9 10 6 C 0.000000 7 N 1.340093 0.000000 8 C 2.395928 2.804810 0.000000 9 H 3.391860 3.891877 1.087113 0.000000 10 H 5.978567 5.629384 3.970326 3.718699 0.000000 11 H 4.818391 4.744284 2.795043 2.524899 1.724544 12 O 4.958735 4.245622 3.592134 3.888462 2.485536 13 H 3.260640 2.069193 3.387286 4.299164 4.495633 14 H 1.088754 2.063673 3.390078 4.305283 7.053210 15 H 2.159339 3.382330 2.164486 2.511220 6.039847 11 12 13 14 15 11 H 0.000000 12 O 3.158206 0.000000 13 H 4.208910 2.692191 0.000000 14 H 5.833667 6.016158 4.126194 0.000000 15 H 4.644601 5.698501 4.898733 2.495598 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8673813 1.2034014 0.9658879 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.9441970726 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.59D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.003697 -0.010358 -0.001411 Rot= 0.999998 0.001886 0.000495 0.000739 Ang= 0.24 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.984278589 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000393907 -0.002509847 -0.000317921 2 6 0.000074140 0.002712463 -0.000189102 3 6 -0.002077987 0.001283487 0.002258829 4 6 0.001439810 -0.001538396 -0.001662527 5 6 0.000201027 0.000154868 0.000091967 6 6 -0.000045615 -0.000098069 0.000103235 7 7 0.000104893 -0.000013009 0.000032177 8 6 -0.000123566 -0.000017038 -0.000334398 9 1 -0.000030360 0.000060871 -0.000031068 10 1 -0.000017384 -0.000021271 -0.000085217 11 1 -0.000021035 -0.000022697 0.000079059 12 8 0.000028004 0.000021090 -0.000012394 13 1 0.000028383 -0.000026988 0.000070810 14 1 0.000013245 0.000001111 0.000022706 15 1 0.000032538 0.000013425 -0.000026155 ------------------------------------------------------------------- Cartesian Forces: Max 0.002712463 RMS 0.000849730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002825059 RMS 0.000523578 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 45 out of 73 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= -1.05D-04 DEPred=-1.04D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.25D-02 DXNew= 6.4392D-01 2.7744D-01 Trust test= 1.01D+00 RLast= 9.25D-02 DXMaxT set to 3.83D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00772 0.01185 0.01725 0.01801 0.02043 Eigenvalues --- 0.02416 0.02792 0.02972 0.03533 0.03817 Eigenvalues --- 0.04185 0.11386 0.12287 0.12940 0.13658 Eigenvalues --- 0.15621 0.15886 0.19404 0.21122 0.22201 Eigenvalues --- 0.23888 0.24542 0.25976 0.30589 0.34242 Eigenvalues --- 0.35006 0.35202 0.35310 0.35549 0.41858 Eigenvalues --- 0.43670 0.44797 0.46473 0.47042 0.49012 Eigenvalues --- 0.50904 0.59659 0.899881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.61347792D-06 EMin= 7.71739644D-03 Quartic linear search produced a step of 0.01878. Iteration 1 RMS(Cart)= 0.00137519 RMS(Int)= 0.00000230 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59716 0.00020 -0.00004 0.00035 0.00031 2.59747 R2 1.91162 0.00007 -0.00001 0.00009 0.00009 1.91171 R3 1.90792 0.00008 -0.00001 0.00009 0.00008 1.90800 R4 2.83725 0.00006 0.00001 0.00022 0.00023 2.83748 R5 2.31051 0.00002 -0.00001 -0.00003 -0.00004 2.31047 R6 2.64990 -0.00003 -0.00001 -0.00010 -0.00011 2.64979 R7 2.64316 -0.00024 0.00000 -0.00049 -0.00048 2.64268 R8 2.52369 0.00016 0.00000 0.00024 0.00023 2.52392 R9 2.05549 -0.00007 0.00001 -0.00019 -0.00018 2.05532 R10 2.63770 -0.00013 0.00001 -0.00034 -0.00033 2.63737 R11 2.63259 0.00022 -0.00001 0.00051 0.00050 2.63310 R12 2.05213 -0.00002 0.00000 -0.00006 -0.00006 2.05208 R13 2.53241 0.00004 0.00000 0.00013 0.00013 2.53254 R14 2.05745 0.00003 0.00000 0.00006 0.00006 2.05751 R15 2.05435 -0.00003 0.00000 -0.00010 -0.00010 2.05425 A1 2.02789 -0.00005 0.00011 -0.00015 -0.00005 2.02784 A2 2.10404 0.00004 0.00004 0.00067 0.00071 2.10475 A3 2.04426 0.00003 0.00008 0.00070 0.00078 2.04505 A4 2.00942 -0.00003 -0.00006 -0.00005 -0.00011 2.00931 A5 2.13952 0.00007 0.00006 0.00012 0.00018 2.13970 A6 2.13417 -0.00002 0.00002 -0.00007 -0.00006 2.13410 A7 2.06834 0.00015 0.00003 0.00079 0.00082 2.06916 A8 2.15629 -0.00016 -0.00004 -0.00078 -0.00082 2.15547 A9 2.05825 0.00003 0.00002 0.00005 0.00007 2.05833 A10 2.16217 -0.00002 -0.00001 -0.00005 -0.00007 2.16211 A11 2.08054 0.00005 0.00002 0.00038 0.00040 2.08094 A12 2.04047 -0.00003 -0.00001 -0.00032 -0.00033 2.04014 A13 2.06697 0.00004 0.00000 0.00014 0.00014 2.06711 A14 2.10180 -0.00004 0.00000 -0.00016 -0.00016 2.10164 A15 2.11441 0.00000 0.00000 0.00002 0.00002 2.11443 A16 2.15903 -0.00007 0.00000 -0.00025 -0.00025 2.15879 A17 2.10021 0.00002 0.00000 0.00011 0.00010 2.10032 A18 2.02394 0.00004 0.00000 0.00014 0.00014 2.02408 A19 2.04656 0.00001 0.00000 0.00013 0.00013 2.04669 A20 2.07320 0.00000 -0.00001 -0.00001 -0.00002 2.07318 A21 2.10155 -0.00006 -0.00001 -0.00037 -0.00037 2.10118 A22 2.10810 0.00006 0.00002 0.00040 0.00042 2.10852 D1 2.99750 0.00080 0.00045 0.00191 0.00236 2.99986 D2 -0.13097 -0.00073 -0.00029 0.00244 0.00215 -0.12882 D3 0.35003 0.00075 -0.00007 -0.00090 -0.00097 0.34907 D4 -2.77844 -0.00078 -0.00081 -0.00037 -0.00118 -2.77962 D5 -2.44346 -0.00283 0.00000 0.00000 0.00000 -2.44346 D6 0.67110 -0.00178 0.00033 0.00306 0.00339 0.67449 D7 0.68506 -0.00130 0.00074 -0.00053 0.00021 0.68527 D8 -2.48357 -0.00025 0.00107 0.00253 0.00360 -2.47997 D9 3.11396 0.00050 0.00014 0.00210 0.00224 3.11620 D10 -0.02988 0.00056 0.00015 0.00199 0.00214 -0.02773 D11 -0.00213 -0.00048 -0.00017 -0.00077 -0.00094 -0.00307 D12 3.13722 -0.00043 -0.00016 -0.00088 -0.00104 3.13618 D13 -3.12870 -0.00057 -0.00020 -0.00201 -0.00221 -3.13091 D14 0.04020 -0.00064 -0.00026 -0.00281 -0.00307 0.03712 D15 -0.01400 0.00047 0.00013 0.00104 0.00117 -0.01283 D16 -3.12829 0.00040 0.00007 0.00024 0.00031 -3.12798 D17 0.01328 0.00018 0.00010 -0.00007 0.00003 0.01331 D18 -3.12612 0.00013 0.00009 0.00004 0.00013 -3.12599 D19 -0.00730 -0.00012 -0.00005 -0.00035 -0.00040 -0.00770 D20 3.13607 0.00002 -0.00001 -0.00006 -0.00007 3.13600 D21 3.13299 -0.00019 -0.00003 -0.00089 -0.00092 3.13207 D22 -0.00682 -0.00004 0.00001 -0.00060 -0.00059 -0.00741 D23 0.01837 -0.00019 -0.00003 -0.00052 -0.00055 0.01782 D24 3.13256 -0.00012 0.00003 0.00027 0.00030 3.13286 D25 -3.12191 -0.00013 -0.00004 0.00002 -0.00002 -3.12194 D26 -0.00773 -0.00006 0.00001 0.00081 0.00083 -0.00690 D27 -0.00847 0.00013 0.00002 0.00064 0.00066 -0.00781 D28 3.13142 -0.00001 -0.00003 0.00037 0.00034 3.13176 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.004967 0.001800 NO RMS Displacement 0.001375 0.001200 NO Predicted change in Energy=-8.550310D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.695386 -0.279146 1.045204 2 6 0 0.571739 0.057244 0.632232 3 6 0 1.611545 0.075153 1.715317 4 6 0 2.572457 1.096294 1.705105 5 6 0 2.661034 -0.742129 3.716386 6 6 0 3.562569 0.318069 3.611403 7 7 0 3.526377 1.230263 2.630268 8 6 0 1.659322 -0.858970 2.754923 9 1 0 0.941601 -1.674433 2.794900 10 1 0 -1.431306 -0.173449 0.359164 11 1 0 -0.956641 -0.201248 2.017373 12 8 0 0.833762 0.335905 -0.529041 13 1 0 2.557955 1.831203 0.903464 14 1 0 4.354181 0.441898 4.348608 15 1 0 2.744969 -1.456653 4.529784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.374521 0.000000 3 C 2.428273 1.501529 0.000000 4 C 3.606397 2.496709 1.402208 0.000000 5 C 4.314525 3.810008 2.402843 2.726334 0.000000 6 C 5.007217 4.229486 2.731418 2.284715 1.395639 7 N 4.755421 3.754731 2.416195 1.335603 2.412220 8 C 2.967151 2.555016 1.398445 2.399790 1.393374 9 H 2.772722 2.795110 2.162262 3.394742 2.162124 10 H 1.011633 2.034692 3.340643 4.410660 5.323682 11 H 1.009671 2.078793 2.600618 3.773018 4.033209 12 O 2.279217 1.222646 2.389578 2.931324 4.746023 13 H 3.880449 2.676855 2.153720 1.087626 3.813817 14 H 6.077048 5.316604 3.819787 3.254363 2.160641 15 H 5.036354 4.712295 3.398868 3.811313 1.085912 6 7 8 9 10 6 C 0.000000 7 N 1.340162 0.000000 8 C 2.396107 2.804698 0.000000 9 H 3.392081 3.891714 1.087061 0.000000 10 H 5.979752 5.630892 3.970086 3.717049 0.000000 11 H 4.820153 4.745769 2.796398 2.525499 1.725033 12 O 4.958828 4.246326 3.590780 3.886087 2.485736 13 H 3.260637 2.069015 3.387104 4.298792 4.497677 14 H 1.088786 2.063849 3.390333 4.305644 7.054515 15 H 2.159058 3.382053 2.164713 2.511849 6.040029 11 12 13 14 15 11 H 0.000000 12 O 3.158846 0.000000 13 H 4.209993 2.694592 0.000000 14 H 5.835506 6.016315 4.126211 0.000000 15 H 4.646522 5.697165 4.898486 2.495373 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8677979 1.2030620 0.9658876 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.9303409176 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.59D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.000096 -0.000694 0.000275 Rot= 1.000000 0.000151 0.000009 0.000072 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.984279498 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000538003 -0.002494266 -0.000452402 2 6 -0.000027127 0.002792309 -0.000032873 3 6 -0.002057232 0.001193311 0.002019598 4 6 0.001575581 -0.001495826 -0.001512796 5 6 0.000020323 0.000015939 0.000012436 6 6 -0.000027489 -0.000030703 -0.000001213 7 7 0.000010522 0.000022336 -0.000006685 8 6 -0.000014444 0.000006718 -0.000032349 9 1 -0.000004329 0.000002543 0.000001866 10 1 -0.000014868 -0.000004976 -0.000006433 11 1 -0.000001115 -0.000012179 0.000014481 12 8 -0.000007641 0.000002692 -0.000005368 13 1 0.000003781 0.000002016 0.000010907 14 1 0.000002244 0.000002240 -0.000005790 15 1 0.000003792 -0.000002155 -0.000003378 ------------------------------------------------------------------- Cartesian Forces: Max 0.002792309 RMS 0.000833510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002796083 RMS 0.000513961 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 45 out of 73 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= -9.09D-07 DEPred=-8.55D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 8.46D-03 DXMaxT set to 3.83D-01 ITU= 0 1 0 Eigenvalues --- 0.00730 0.01229 0.01721 0.01805 0.02051 Eigenvalues --- 0.02416 0.02792 0.02971 0.03541 0.03814 Eigenvalues --- 0.04182 0.11435 0.12237 0.12903 0.13626 Eigenvalues --- 0.15533 0.15882 0.19092 0.20889 0.22498 Eigenvalues --- 0.23920 0.24469 0.25936 0.29997 0.34244 Eigenvalues --- 0.34926 0.35092 0.35303 0.35578 0.42152 Eigenvalues --- 0.43891 0.44479 0.46459 0.47047 0.48783 Eigenvalues --- 0.51048 0.59658 0.899321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.58468142D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07360 -0.07360 Iteration 1 RMS(Cart)= 0.00030547 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000030 Iteration 1 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 2.59747 -0.00001 0.00002 -0.00015 -0.00013 2.59734 R2 1.91171 0.00002 0.00001 0.00000 0.00001 1.91172 R3 1.90800 0.00001 0.00001 -0.00002 -0.00002 1.90798 R4 2.83748 0.00001 0.00002 0.00007 0.00008 2.83756 R5 2.31047 0.00001 0.00000 0.00002 0.00001 2.31048 R6 2.64979 0.00001 -0.00001 0.00002 0.00001 2.64980 R7 2.64268 -0.00003 -0.00004 -0.00004 -0.00008 2.64260 R8 2.52392 0.00000 0.00002 -0.00001 0.00001 2.52393 R9 2.05532 -0.00001 -0.00001 -0.00001 -0.00003 2.05529 R10 2.63737 -0.00002 -0.00002 -0.00005 -0.00007 2.63730 R11 2.63310 0.00000 0.00004 -0.00001 0.00003 2.63313 R12 2.05208 0.00000 0.00000 0.00000 0.00000 2.05208 R13 2.53254 0.00002 0.00001 0.00004 0.00005 2.53259 R14 2.05751 0.00000 0.00000 -0.00001 -0.00001 2.05750 R15 2.05425 0.00000 -0.00001 0.00001 0.00000 2.05425 A1 2.02784 0.00001 0.00000 0.00027 0.00026 2.02810 A2 2.10475 0.00000 0.00005 0.00030 0.00035 2.10510 A3 2.04505 0.00000 0.00006 0.00018 0.00024 2.04529 A4 2.00931 -0.00001 -0.00001 -0.00001 -0.00002 2.00928 A5 2.13970 0.00002 0.00001 0.00000 0.00001 2.13971 A6 2.13410 0.00001 0.00000 0.00001 0.00001 2.13412 A7 2.06916 0.00002 0.00006 0.00006 0.00012 2.06929 A8 2.15547 -0.00004 -0.00006 -0.00013 -0.00019 2.15527 A9 2.05833 0.00004 0.00001 0.00007 0.00007 2.05840 A10 2.16211 -0.00002 0.00000 -0.00005 -0.00005 2.16205 A11 2.08094 0.00002 0.00003 0.00008 0.00011 2.08105 A12 2.04014 0.00000 -0.00002 -0.00003 -0.00006 2.04008 A13 2.06711 -0.00001 0.00001 -0.00005 -0.00004 2.06707 A14 2.10164 0.00000 -0.00001 0.00004 0.00003 2.10167 A15 2.11443 0.00000 0.00000 0.00001 0.00001 2.11445 A16 2.15879 0.00002 -0.00002 0.00008 0.00006 2.15885 A17 2.10032 -0.00001 0.00001 -0.00002 -0.00001 2.10030 A18 2.02408 -0.00001 0.00001 -0.00006 -0.00005 2.02403 A19 2.04669 -0.00001 0.00001 -0.00004 -0.00003 2.04666 A20 2.07318 -0.00001 0.00000 -0.00001 -0.00001 2.07317 A21 2.10118 0.00001 -0.00003 0.00004 0.00001 2.10119 A22 2.10852 0.00001 0.00003 -0.00003 0.00000 2.10852 D1 2.99986 0.00077 0.00017 0.00029 0.00047 3.00033 D2 -0.12882 -0.00076 0.00016 0.00044 0.00060 -0.12822 D3 0.34907 0.00076 -0.00007 -0.00137 -0.00144 0.34763 D4 -2.77962 -0.00078 -0.00009 -0.00122 -0.00131 -2.78092 D5 -2.44346 -0.00280 0.00000 0.00000 0.00000 -2.44346 D6 0.67449 -0.00180 0.00025 -0.00014 0.00011 0.67460 D7 0.68527 -0.00127 0.00002 -0.00015 -0.00013 0.68513 D8 -2.47997 -0.00028 0.00026 -0.00028 -0.00002 -2.47999 D9 3.11620 0.00047 0.00016 -0.00010 0.00006 3.11626 D10 -0.02773 0.00053 0.00016 0.00002 0.00018 -0.02756 D11 -0.00307 -0.00047 -0.00007 0.00003 -0.00004 -0.00311 D12 3.13618 -0.00040 -0.00008 0.00015 0.00008 3.13625 D13 -3.13091 -0.00054 -0.00016 0.00008 -0.00009 -3.13100 D14 0.03712 -0.00060 -0.00023 0.00001 -0.00021 0.03691 D15 -0.01283 0.00045 0.00009 -0.00006 0.00003 -0.01280 D16 -3.12798 0.00039 0.00002 -0.00012 -0.00010 -3.12808 D17 0.01331 0.00019 0.00000 0.00005 0.00005 0.01336 D18 -3.12599 0.00012 0.00001 -0.00008 -0.00007 -3.12605 D19 -0.00770 -0.00011 -0.00003 0.00006 0.00003 -0.00767 D20 3.13600 0.00002 -0.00001 0.00004 0.00004 3.13603 D21 3.13207 -0.00017 -0.00007 0.00003 -0.00004 3.13203 D22 -0.00741 -0.00004 -0.00004 0.00001 -0.00003 -0.00745 D23 0.01782 -0.00018 -0.00004 0.00002 -0.00002 0.01780 D24 3.13286 -0.00013 0.00002 0.00008 0.00010 3.13296 D25 -3.12194 -0.00012 0.00000 0.00005 0.00005 -3.12189 D26 -0.00690 -0.00007 0.00006 0.00011 0.00017 -0.00672 D27 -0.00781 0.00011 0.00005 -0.00009 -0.00004 -0.00785 D28 3.13176 -0.00002 0.00003 -0.00007 -0.00005 3.13172 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001647 0.001800 YES RMS Displacement 0.000305 0.001200 YES Predicted change in Energy=-4.072756D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3745 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0116 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0097 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5015 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2226 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4022 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3984 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3356 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0876 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3956 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3934 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3402 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0871 -DE/DX = 0.0 ! ! A1 A(2,1,10) 116.1868 -DE/DX = 0.0 ! ! A2 A(2,1,11) 120.5934 -DE/DX = 0.0 ! ! A3 A(10,1,11) 117.1725 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.1247 -DE/DX = 0.0 ! ! A5 A(1,2,12) 122.5958 -DE/DX = 0.0 ! ! A6 A(3,2,12) 122.2752 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.5543 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.499 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.9334 -DE/DX = 0.0 ! ! A10 A(3,4,7) 123.8796 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.229 -DE/DX = 0.0 ! ! A12 A(7,4,13) 116.8913 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.4367 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.4152 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.1481 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.6894 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.3392 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.9713 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.2668 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.7843 -DE/DX = 0.0 ! ! A21 A(3,8,9) 120.3887 -DE/DX = 0.0 ! ! A22 A(5,8,9) 120.8093 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 171.8795 -DE/DX = 0.0008 ! ! D2 D(10,1,2,12) -7.3807 -DE/DX = -0.0008 ! ! D3 D(11,1,2,3) 20.0 -DE/DX = 0.0008 ! ! D4 D(11,1,2,12) -159.2602 -DE/DX = -0.0008 ! ! D5 D(1,2,3,4) -139.9999 -DE/DX = -0.0028 ! ! D6 D(1,2,3,8) 38.6452 -DE/DX = -0.0018 ! ! D7 D(12,2,3,4) 39.2629 -DE/DX = -0.0013 ! ! D8 D(12,2,3,8) -142.092 -DE/DX = -0.0003 ! ! D9 D(2,3,4,7) 178.5451 -DE/DX = 0.0005 ! ! D10 D(2,3,4,13) -1.5891 -DE/DX = 0.0005 ! ! D11 D(8,3,4,7) -0.176 -DE/DX = -0.0005 ! ! D12 D(8,3,4,13) 179.6898 -DE/DX = -0.0004 ! ! D13 D(2,3,8,5) -179.388 -DE/DX = -0.0005 ! ! D14 D(2,3,8,9) 2.1269 -DE/DX = -0.0006 ! ! D15 D(4,3,8,5) -0.7351 -DE/DX = 0.0004 ! ! D16 D(4,3,8,9) -179.2201 -DE/DX = 0.0004 ! ! D17 D(3,4,7,6) 0.7629 -DE/DX = 0.0002 ! ! D18 D(13,4,7,6) -179.1058 -DE/DX = 0.0001 ! ! D19 D(8,5,6,7) -0.4412 -DE/DX = -0.0001 ! ! D20 D(8,5,6,14) 179.6795 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) 179.4545 -DE/DX = -0.0002 ! ! D22 D(15,5,6,14) -0.4248 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) 1.0212 -DE/DX = -0.0002 ! ! D24 D(6,5,8,9) 179.4997 -DE/DX = -0.0001 ! ! D25 D(15,5,8,3) -178.8737 -DE/DX = -0.0001 ! ! D26 D(15,5,8,9) -0.3952 -DE/DX = -0.0001 ! ! D27 D(5,6,7,4) -0.4473 -DE/DX = 0.0001 ! ! D28 D(14,6,7,4) 179.4369 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01493376 RMS(Int)= 0.00798736 Iteration 2 RMS(Cart)= 0.00018656 RMS(Int)= 0.00798654 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00798654 Iteration 1 RMS(Cart)= 0.00814460 RMS(Int)= 0.00434761 Iteration 2 RMS(Cart)= 0.00443899 RMS(Int)= 0.00485656 Iteration 3 RMS(Cart)= 0.00241764 RMS(Int)= 0.00548432 Iteration 4 RMS(Cart)= 0.00131618 RMS(Int)= 0.00589732 Iteration 5 RMS(Cart)= 0.00071636 RMS(Int)= 0.00613859 Iteration 6 RMS(Cart)= 0.00038985 RMS(Int)= 0.00627414 Iteration 7 RMS(Cart)= 0.00021214 RMS(Int)= 0.00634907 Iteration 8 RMS(Cart)= 0.00011543 RMS(Int)= 0.00639017 Iteration 9 RMS(Cart)= 0.00006281 RMS(Int)= 0.00641263 Iteration 10 RMS(Cart)= 0.00003418 RMS(Int)= 0.00642488 Iteration 11 RMS(Cart)= 0.00001860 RMS(Int)= 0.00643156 Iteration 12 RMS(Cart)= 0.00001012 RMS(Int)= 0.00643519 Iteration 13 RMS(Cart)= 0.00000551 RMS(Int)= 0.00643717 Iteration 14 RMS(Cart)= 0.00000300 RMS(Int)= 0.00643825 Iteration 15 RMS(Cart)= 0.00000163 RMS(Int)= 0.00643883 Iteration 16 RMS(Cart)= 0.00000089 RMS(Int)= 0.00643915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.697870 -0.248009 1.052890 2 6 0 0.579365 0.022663 0.622847 3 6 0 1.622928 0.047049 1.702250 4 6 0 2.558021 1.092141 1.707254 5 6 0 2.668889 -0.749763 3.713895 6 6 0 3.550805 0.327449 3.617569 7 7 0 3.502172 1.242621 2.639876 8 6 0 1.676836 -0.883771 2.744639 9 1 0 0.972111 -1.710717 2.780015 10 1 0 -1.434636 -0.123552 0.370888 11 1 0 -0.946661 -0.140216 2.025514 12 8 0 0.837496 0.289789 -0.542016 13 1 0 2.531427 1.832229 0.910711 14 1 0 4.334028 0.465319 4.361230 15 1 0 2.759266 -1.463233 4.527530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.374602 0.000000 3 C 2.427927 1.501575 0.000000 4 C 3.581204 2.496958 1.402370 0.000000 5 C 4.320622 3.810162 2.403261 2.726079 0.000000 6 C 4.995995 4.229741 2.731992 2.284661 1.395507 7 N 4.730841 3.754931 2.416629 1.335608 2.411944 8 C 2.984197 2.555008 1.398538 2.399350 1.393408 9 H 2.812705 2.795037 2.162148 3.394398 2.162087 10 H 1.011653 2.034960 3.339211 4.382362 5.329800 11 H 1.009710 2.079125 2.596604 3.728645 4.036630 12 O 2.278223 1.222659 2.390095 2.943330 4.748415 13 H 3.843952 2.677301 2.153781 1.087621 3.813583 14 H 6.064152 5.316854 3.820365 3.254334 2.160590 15 H 5.049919 4.712367 3.399180 3.811087 1.085914 6 7 8 9 10 6 C 0.000000 7 N 1.340070 0.000000 8 C 2.396001 2.804349 0.000000 9 H 3.391943 3.891408 1.087073 0.000000 10 H 5.966487 5.602394 3.986714 3.757050 0.000000 11 H 4.793804 4.699127 2.820062 2.591801 1.725162 12 O 4.966448 4.258266 3.589406 3.880211 2.483310 13 H 3.260456 2.068815 3.386779 4.298631 4.454901 14 H 1.088796 2.063793 3.390292 4.305561 7.038969 15 H 2.158959 3.381833 2.164748 2.511768 6.054852 11 12 13 14 15 11 H 0.000000 12 O 3.155999 0.000000 13 H 4.150954 2.712737 0.000000 14 H 5.805852 6.024812 4.126002 0.000000 15 H 4.663084 5.697945 4.898301 2.495364 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8661567 1.1983156 0.9701088 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.8973199343 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.59D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.005637 -0.034123 -0.008607 Rot= 0.999997 0.001964 0.000913 -0.000760 Ang= 0.26 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.983582507 A.U. after 13 cycles NFock= 13 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000763891 -0.004219198 -0.000214328 2 6 -0.000895245 0.008600204 -0.000049382 3 6 -0.002975063 0.000575598 0.003547085 4 6 0.002014011 -0.001923265 -0.002352448 5 6 -0.000028933 -0.000046810 -0.000011037 6 6 0.000010233 0.000072675 0.000125606 7 7 -0.000178074 0.000017797 0.000049575 8 6 0.000354671 -0.000444752 -0.000491785 9 1 -0.000087494 0.000012325 -0.000026239 10 1 0.000077045 -0.000002858 -0.000069889 11 1 0.000178541 -0.000410539 0.000048861 12 8 0.000632544 -0.002249944 -0.000462363 13 1 0.000109832 0.000031120 -0.000063926 14 1 0.000043876 -0.000033151 -0.000052172 15 1 -0.000019835 0.000020798 0.000022442 ------------------------------------------------------------------- Cartesian Forces: Max 0.008600204 RMS 0.001730758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004481839 RMS 0.000891237 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 46 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00730 0.01230 0.01721 0.01805 0.02051 Eigenvalues --- 0.02415 0.02792 0.02971 0.03541 0.03814 Eigenvalues --- 0.04185 0.11433 0.12236 0.12903 0.13626 Eigenvalues --- 0.15534 0.15882 0.19081 0.20879 0.22495 Eigenvalues --- 0.23928 0.24454 0.25938 0.29995 0.34233 Eigenvalues --- 0.34924 0.35092 0.35303 0.35577 0.42133 Eigenvalues --- 0.43884 0.44476 0.46456 0.47047 0.48784 Eigenvalues --- 0.51055 0.59659 0.899331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.15582203D-04 EMin= 7.30232479D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01363079 RMS(Int)= 0.00027537 Iteration 2 RMS(Cart)= 0.00028886 RMS(Int)= 0.00007204 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007204 Iteration 1 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59762 -0.00012 0.00000 -0.00241 -0.00241 2.59521 R2 1.91175 -0.00001 0.00000 -0.00024 -0.00024 1.91151 R3 1.90807 -0.00004 0.00000 -0.00048 -0.00048 1.90759 R4 2.83757 -0.00001 0.00000 0.00151 0.00151 2.83907 R5 2.31049 0.00008 0.00000 -0.00032 -0.00032 2.31017 R6 2.65009 -0.00013 0.00000 -0.00048 -0.00048 2.64962 R7 2.64285 -0.00013 0.00000 -0.00071 -0.00070 2.64215 R8 2.52393 -0.00001 0.00000 0.00001 0.00001 2.52394 R9 2.05531 0.00006 0.00000 0.00025 0.00025 2.05556 R10 2.63713 0.00009 0.00000 -0.00011 -0.00012 2.63701 R11 2.63316 -0.00001 0.00000 0.00022 0.00022 2.63338 R12 2.05208 0.00000 0.00000 0.00003 0.00003 2.05211 R13 2.53237 0.00011 0.00000 0.00029 0.00028 2.53265 R14 2.05753 -0.00001 0.00000 -0.00007 -0.00007 2.05746 R15 2.05427 0.00005 0.00000 0.00001 0.00001 2.05428 A1 2.02814 -0.00006 0.00000 0.00649 0.00627 2.03441 A2 2.10515 0.00003 0.00000 0.00439 0.00417 2.10932 A3 2.04520 0.00016 0.00000 0.00585 0.00561 2.05081 A4 2.00872 -0.00063 0.00000 -0.00261 -0.00283 2.00588 A5 2.13797 0.00075 0.00000 0.00358 0.00335 2.14132 A6 2.13482 0.00010 0.00000 0.00117 0.00094 2.13576 A7 2.06926 -0.00006 0.00000 0.00269 0.00263 2.07189 A8 2.15528 -0.00020 0.00000 -0.00322 -0.00329 2.15199 A9 2.05742 0.00033 0.00000 0.00147 0.00143 2.05885 A10 2.16255 -0.00024 0.00000 -0.00096 -0.00095 2.16160 A11 2.08081 0.00020 0.00000 0.00204 0.00204 2.08284 A12 2.03982 0.00004 0.00000 -0.00108 -0.00109 2.03873 A13 2.06708 -0.00006 0.00000 -0.00012 -0.00012 2.06696 A14 2.10167 0.00003 0.00000 0.00007 0.00007 2.10174 A15 2.11444 0.00003 0.00000 0.00005 0.00005 2.11449 A16 2.15866 0.00000 0.00000 0.00022 0.00021 2.15887 A17 2.10041 0.00001 0.00000 0.00003 0.00003 2.10044 A18 2.02411 -0.00001 0.00000 -0.00024 -0.00023 2.02387 A19 2.04672 0.00008 0.00000 0.00012 0.00012 2.04684 A20 2.07361 -0.00009 0.00000 -0.00061 -0.00060 2.07301 A21 2.10084 -0.00002 0.00000 -0.00037 -0.00038 2.10046 A22 2.10839 0.00011 0.00000 0.00108 0.00107 2.10946 D1 2.97639 0.00195 0.00000 0.02749 0.02756 3.00395 D2 -0.10432 -0.00195 0.00000 -0.01137 -0.01134 -0.11566 D3 0.32374 0.00162 0.00000 -0.01053 -0.01056 0.31318 D4 -2.75698 -0.00228 0.00000 -0.04939 -0.04946 -2.80644 D5 -2.35620 -0.00448 0.00000 0.00000 0.00001 -2.35619 D6 0.73085 -0.00298 0.00000 0.02105 0.02105 0.75189 D7 0.72464 -0.00056 0.00000 0.03887 0.03886 0.76350 D8 -2.47150 0.00094 0.00000 0.05992 0.05990 -2.41160 D9 3.10158 0.00061 0.00000 0.00965 0.00969 3.11127 D10 -0.04412 0.00073 0.00000 0.01057 0.01060 -0.03352 D11 0.01145 -0.00079 0.00000 -0.01006 -0.01007 0.00138 D12 -3.13424 -0.00067 0.00000 -0.00914 -0.00916 3.13978 D13 -3.11410 -0.00074 0.00000 -0.01294 -0.01291 -3.12701 D14 0.05546 -0.00089 0.00000 -0.01712 -0.01710 0.03836 D15 -0.02671 0.00074 0.00000 0.00801 0.00802 -0.01869 D16 -3.14034 0.00059 0.00000 0.00383 0.00383 -3.13651 D17 0.00757 0.00033 0.00000 0.00530 0.00530 0.01287 D18 -3.13001 0.00021 0.00000 0.00439 0.00440 -3.12560 D19 -0.00426 -0.00019 0.00000 -0.00292 -0.00292 -0.00717 D20 3.13538 0.00006 0.00000 -0.00027 -0.00027 3.13511 D21 3.13718 -0.00025 0.00000 -0.00270 -0.00270 3.13448 D22 -0.00637 0.00000 0.00000 -0.00005 -0.00005 -0.00642 D23 0.02346 -0.00029 0.00000 -0.00207 -0.00206 0.02140 D24 3.13697 -0.00014 0.00000 0.00211 0.00212 3.13909 D25 -3.11797 -0.00023 0.00000 -0.00229 -0.00229 -3.12026 D26 -0.00446 -0.00008 0.00000 0.00189 0.00190 -0.00257 D27 -0.01132 0.00018 0.00000 0.00139 0.00139 -0.00993 D28 3.13216 -0.00006 0.00000 -0.00115 -0.00116 3.13100 Item Value Threshold Converged? Maximum Force 0.001462 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.077133 0.001800 NO RMS Displacement 0.013626 0.001200 NO Predicted change in Energy=-1.090244D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.699707 -0.234709 1.054885 2 6 0 0.577408 0.029925 0.624798 3 6 0 1.617233 0.059645 1.708773 4 6 0 2.556140 1.100976 1.713087 5 6 0 2.670853 -0.752529 3.709475 6 6 0 3.552025 0.325613 3.617735 7 7 0 3.502073 1.245968 2.644780 8 6 0 1.675634 -0.880046 2.742426 9 1 0 0.969520 -1.705952 2.774421 10 1 0 -1.436873 -0.139632 0.368783 11 1 0 -0.951025 -0.128974 2.026820 12 8 0 0.847295 0.248972 -0.547233 13 1 0 2.532157 1.843505 0.918552 14 1 0 4.337470 0.458772 4.359856 15 1 0 2.763975 -1.471534 4.517932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.373327 0.000000 3 C 2.425371 1.502372 0.000000 4 C 3.580199 2.499381 1.402118 0.000000 5 C 4.321534 3.809196 2.402613 2.726574 0.000000 6 C 4.995937 4.230065 2.730987 2.284876 1.395446 7 N 4.730235 3.756695 2.415801 1.335614 2.412155 8 C 2.984376 2.553134 1.398166 2.399850 1.393522 9 H 2.812060 2.790681 2.161590 3.394502 2.162839 10 H 1.011528 2.037553 3.341085 4.392085 5.330035 11 H 1.009454 2.080149 2.594742 3.729801 4.042048 12 O 2.279022 1.222488 2.391278 2.958903 4.737924 13 H 3.844801 2.682612 2.154922 1.087754 3.814168 14 H 6.064397 5.317202 3.819324 3.254375 2.160523 15 H 5.051686 4.710833 3.398662 3.811583 1.085930 6 7 8 9 10 6 C 0.000000 7 N 1.340220 0.000000 8 C 2.395959 2.804523 0.000000 9 H 3.392310 3.891589 1.087080 0.000000 10 H 5.971703 5.611884 3.983728 3.745822 0.000000 11 H 4.797408 4.701322 2.824100 2.595046 1.727786 12 O 4.966729 4.269754 3.575288 3.856171 2.491490 13 H 3.260325 2.068249 3.387901 4.299387 4.470825 14 H 1.088761 2.063747 3.390264 4.306126 7.044842 15 H 2.158961 3.382056 2.164894 2.512937 6.052811 11 12 13 14 15 11 H 0.000000 12 O 3.162680 0.000000 13 H 4.153491 2.744051 0.000000 14 H 5.810051 6.025352 4.125436 0.000000 15 H 4.670047 5.682403 4.898853 2.495387 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8659988 1.1955308 0.9717948 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.8596309194 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.60D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.003513 -0.010105 -0.000849 Rot= 0.999997 0.002056 0.000468 0.000919 Ang= 0.26 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.983693238 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000381082 -0.003066261 -0.000371622 2 6 0.000235384 0.003565550 -0.000293773 3 6 -0.002651548 0.001375747 0.002391009 4 6 0.001908604 -0.001750763 -0.001760871 5 6 -0.000040868 -0.000037551 -0.000030009 6 6 0.000091871 0.000085792 0.000010757 7 7 0.000004050 -0.000061598 0.000022328 8 6 0.000020926 -0.000039912 0.000016085 9 1 0.000016486 -0.000017588 -0.000010064 10 1 0.000011550 -0.000025957 0.000007130 11 1 0.000006369 0.000013083 0.000014380 12 8 0.000030722 -0.000050251 0.000017262 13 1 -0.000023612 -0.000004268 -0.000021857 14 1 0.000007045 0.000001999 0.000008394 15 1 0.000001938 0.000011979 0.000000851 ------------------------------------------------------------------- Cartesian Forces: Max 0.003565550 RMS 0.001022226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003339432 RMS 0.000614320 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 46 out of 73 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= -1.11D-04 DEPred=-1.09D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 6.4392D-01 3.0218D-01 Trust test= 1.02D+00 RLast= 1.01D-01 DXMaxT set to 3.83D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00736 0.01204 0.01725 0.01805 0.02038 Eigenvalues --- 0.02416 0.02792 0.02972 0.03539 0.03815 Eigenvalues --- 0.04147 0.11431 0.12237 0.12906 0.13628 Eigenvalues --- 0.15535 0.15882 0.19088 0.20909 0.22513 Eigenvalues --- 0.23934 0.24464 0.25928 0.30007 0.34251 Eigenvalues --- 0.34924 0.35092 0.35303 0.35580 0.42138 Eigenvalues --- 0.43923 0.44482 0.46458 0.47048 0.48783 Eigenvalues --- 0.51056 0.59658 0.899331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.08154202D-07 EMin= 7.35764847D-03 Quartic linear search produced a step of 0.03019. Iteration 1 RMS(Cart)= 0.00111852 RMS(Int)= 0.00000254 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000225 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59521 0.00010 -0.00007 0.00040 0.00033 2.59554 R2 1.91151 -0.00001 -0.00001 0.00000 -0.00001 1.91150 R3 1.90759 0.00001 -0.00001 0.00007 0.00006 1.90765 R4 2.83907 -0.00001 0.00005 -0.00013 -0.00008 2.83899 R5 2.31017 -0.00002 -0.00001 -0.00005 -0.00006 2.31011 R6 2.64962 -0.00004 -0.00001 -0.00007 -0.00009 2.64953 R7 2.64215 0.00004 -0.00002 0.00015 0.00013 2.64228 R8 2.52394 0.00004 0.00000 0.00006 0.00006 2.52401 R9 2.05556 0.00001 0.00001 0.00004 0.00005 2.05560 R10 2.63701 0.00007 0.00000 0.00019 0.00019 2.63720 R11 2.63338 0.00002 0.00001 -0.00001 0.00000 2.63337 R12 2.05211 -0.00001 0.00000 -0.00001 -0.00001 2.05210 R13 2.53265 -0.00003 0.00001 -0.00011 -0.00010 2.53255 R14 2.05746 0.00001 0.00000 0.00003 0.00003 2.05749 R15 2.05428 0.00000 0.00000 0.00001 0.00001 2.05429 A1 2.03441 0.00001 0.00019 -0.00013 0.00005 2.03446 A2 2.10932 -0.00001 0.00013 -0.00048 -0.00036 2.10896 A3 2.05081 0.00001 0.00017 -0.00010 0.00006 2.05087 A4 2.00588 0.00003 -0.00009 -0.00004 -0.00013 2.00575 A5 2.14132 0.00007 0.00010 0.00006 0.00016 2.14148 A6 2.13576 -0.00006 0.00003 -0.00002 0.00000 2.13576 A7 2.07189 0.00000 0.00008 0.00009 0.00016 2.07205 A8 2.15199 0.00003 -0.00010 0.00009 -0.00001 2.15197 A9 2.05885 0.00000 0.00004 -0.00014 -0.00010 2.05874 A10 2.16160 0.00002 -0.00003 0.00014 0.00011 2.16172 A11 2.08284 -0.00004 0.00006 -0.00026 -0.00020 2.08265 A12 2.03873 0.00002 -0.00003 0.00012 0.00008 2.03882 A13 2.06696 0.00003 0.00000 0.00014 0.00013 2.06709 A14 2.10174 -0.00002 0.00000 -0.00010 -0.00010 2.10164 A15 2.11449 -0.00001 0.00000 -0.00004 -0.00003 2.11445 A16 2.15887 -0.00005 0.00001 -0.00020 -0.00020 2.15868 A17 2.10044 0.00002 0.00000 0.00007 0.00007 2.10051 A18 2.02387 0.00003 -0.00001 0.00013 0.00012 2.02400 A19 2.04684 0.00003 0.00000 0.00008 0.00008 2.04692 A20 2.07301 -0.00001 -0.00002 0.00000 -0.00002 2.07299 A21 2.10046 0.00001 -0.00001 -0.00003 -0.00004 2.10042 A22 2.10946 0.00000 0.00003 0.00003 0.00006 2.10952 D1 3.00395 0.00096 0.00083 0.00089 0.00172 3.00567 D2 -0.11566 -0.00092 -0.00034 0.00062 0.00027 -0.11539 D3 0.31318 0.00095 -0.00032 0.00263 0.00231 0.31548 D4 -2.80644 -0.00093 -0.00149 0.00235 0.00086 -2.80558 D5 -2.35619 -0.00334 0.00000 0.00000 0.00000 -2.35619 D6 0.75189 -0.00214 0.00064 0.00114 0.00178 0.75367 D7 0.76350 -0.00147 0.00117 0.00027 0.00145 0.76494 D8 -2.41160 -0.00027 0.00181 0.00142 0.00322 -2.40838 D9 3.11127 0.00058 0.00029 0.00087 0.00117 3.11244 D10 -0.03352 0.00064 0.00032 0.00072 0.00104 -0.03248 D11 0.00138 -0.00056 -0.00030 -0.00021 -0.00052 0.00087 D12 3.13978 -0.00050 -0.00028 -0.00037 -0.00065 3.13914 D13 -3.12701 -0.00065 -0.00039 -0.00065 -0.00104 -3.12805 D14 0.03836 -0.00071 -0.00052 -0.00029 -0.00081 0.03755 D15 -0.01869 0.00054 0.00024 0.00049 0.00073 -0.01796 D16 -3.13651 0.00049 0.00012 0.00085 0.00096 -3.13555 D17 0.01287 0.00022 0.00016 -0.00020 -0.00004 0.01283 D18 -3.12560 0.00015 0.00013 -0.00005 0.00008 -3.12552 D19 -0.00717 -0.00013 -0.00009 -0.00007 -0.00016 -0.00733 D20 3.13511 0.00002 -0.00001 -0.00005 -0.00006 3.13505 D21 3.13448 -0.00020 -0.00008 -0.00011 -0.00019 3.13429 D22 -0.00642 -0.00004 0.00000 -0.00009 -0.00009 -0.00651 D23 0.02140 -0.00022 -0.00006 -0.00036 -0.00042 0.02098 D24 3.13909 -0.00017 0.00006 -0.00072 -0.00065 3.13844 D25 -3.12026 -0.00016 -0.00007 -0.00032 -0.00039 -3.12065 D26 -0.00257 -0.00010 0.00006 -0.00068 -0.00062 -0.00319 D27 -0.00993 0.00014 0.00004 0.00035 0.00039 -0.00954 D28 3.13100 -0.00001 -0.00003 0.00033 0.00029 3.13129 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.005734 0.001800 NO RMS Displacement 0.001118 0.001200 YES Predicted change in Energy=-3.097484D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.700114 -0.234292 1.054868 2 6 0 0.577318 0.030007 0.624962 3 6 0 1.616642 0.060248 1.709344 4 6 0 2.555720 1.101363 1.713653 5 6 0 2.671181 -0.752753 3.709279 6 6 0 3.552345 0.325546 3.617782 7 7 0 3.502070 1.246018 2.645025 8 6 0 1.675725 -0.880100 2.742452 9 1 0 0.970068 -1.706422 2.773985 10 1 0 -1.436914 -0.141075 0.368125 11 1 0 -0.951896 -0.125940 2.026427 12 8 0 0.847991 0.246887 -0.547257 13 1 0 2.531519 1.843984 0.919178 14 1 0 4.337927 0.458554 4.359810 15 1 0 2.764595 -1.472024 4.517457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.373502 0.000000 3 C 2.425377 1.502329 0.000000 4 C 3.580283 2.499424 1.402071 0.000000 5 C 4.322074 3.809197 2.402657 2.726462 0.000000 6 C 4.996534 4.230259 2.731202 2.284920 1.395547 7 N 4.730567 3.756794 2.415861 1.335648 2.412074 8 C 2.984899 2.553146 1.398234 2.399794 1.393522 9 H 2.812835 2.790652 2.161630 3.394444 2.162878 10 H 1.011523 2.037735 3.341198 4.392632 5.330469 11 H 1.009486 2.080125 2.594725 3.729272 4.043708 12 O 2.279247 1.222456 2.391214 2.959422 4.737235 13 H 3.844619 2.682531 2.154779 1.087779 3.814080 14 H 6.065025 5.317416 3.819556 3.254475 2.160671 15 H 5.052298 4.710817 3.398699 3.811465 1.085924 6 7 8 9 10 6 C 0.000000 7 N 1.340169 0.000000 8 C 2.396140 2.804533 0.000000 9 H 3.392498 3.891602 1.087085 0.000000 10 H 5.972496 5.612651 3.983981 3.745936 0.000000 11 H 4.798379 4.701355 2.825923 2.598214 1.727841 12 O 4.966615 4.270018 3.574553 3.854993 2.491833 13 H 3.260399 2.068352 3.387823 4.299281 4.471306 14 H 1.088777 2.063794 3.390451 4.306325 7.045700 15 H 2.158987 3.381956 2.164869 2.512959 6.053186 11 12 13 14 15 11 H 0.000000 12 O 3.162664 0.000000 13 H 4.152202 2.745071 0.000000 14 H 5.811070 6.025260 4.125588 0.000000 15 H 4.672203 5.681492 4.898760 2.495468 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8660341 1.1952888 0.9718475 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.8492664613 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.61D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.000146 -0.000749 0.000123 Rot= 1.000000 0.000091 0.000019 0.000022 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.983693535 A.U. after 8 cycles NFock= 8 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000509985 -0.003013988 -0.000383487 2 6 0.000119811 0.003401159 -0.000253862 3 6 -0.002557616 0.001334568 0.002412205 4 6 0.001908229 -0.001715309 -0.001764741 5 6 -0.000000390 0.000000100 -0.000011910 6 6 0.000005423 0.000011247 -0.000003673 7 7 -0.000005082 -0.000009765 -0.000004436 8 6 0.000003761 -0.000006534 -0.000003537 9 1 0.000005574 0.000003025 0.000006566 10 1 0.000002662 0.000005569 0.000007989 11 1 -0.000002843 -0.000007082 -0.000006804 12 8 0.000009086 -0.000003493 0.000011503 13 1 -0.000002892 0.000003212 -0.000000127 14 1 0.000000703 -0.000002815 -0.000004909 15 1 0.000003589 0.000000105 -0.000000775 ------------------------------------------------------------------- Cartesian Forces: Max 0.003401159 RMS 0.000999758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003302227 RMS 0.000606942 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 46 out of 73 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= -2.97D-07 DEPred=-3.10D-07 R= 9.60D-01 Trust test= 9.60D-01 RLast= 5.75D-03 DXMaxT set to 3.83D-01 ITU= 0 1 0 Eigenvalues --- 0.00743 0.01201 0.01777 0.01813 0.02054 Eigenvalues --- 0.02414 0.02792 0.02976 0.03532 0.03814 Eigenvalues --- 0.04089 0.11426 0.12338 0.12894 0.13672 Eigenvalues --- 0.15510 0.15882 0.19181 0.20869 0.22129 Eigenvalues --- 0.23972 0.24564 0.26027 0.29710 0.34270 Eigenvalues --- 0.34906 0.35088 0.35306 0.35596 0.42327 Eigenvalues --- 0.44047 0.44472 0.46550 0.47047 0.48824 Eigenvalues --- 0.51038 0.59709 0.899581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.62935965D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96676 0.03324 Iteration 1 RMS(Cart)= 0.00011083 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59554 -0.00002 -0.00001 -0.00007 -0.00008 2.59546 R2 1.91150 -0.00001 0.00000 -0.00002 -0.00002 1.91148 R3 1.90765 -0.00001 0.00000 -0.00003 -0.00003 1.90762 R4 2.83899 0.00000 0.00000 0.00002 0.00002 2.83901 R5 2.31011 -0.00001 0.00000 0.00000 0.00000 2.31011 R6 2.64953 -0.00001 0.00000 -0.00001 -0.00001 2.64952 R7 2.64228 -0.00001 0.00000 0.00001 0.00001 2.64229 R8 2.52401 -0.00001 0.00000 -0.00001 -0.00001 2.52400 R9 2.05560 0.00000 0.00000 0.00001 0.00000 2.05561 R10 2.63720 0.00000 -0.00001 0.00000 -0.00001 2.63720 R11 2.63337 -0.00001 0.00000 -0.00001 -0.00001 2.63336 R12 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 R13 2.53255 0.00000 0.00000 -0.00002 -0.00002 2.53253 R14 2.05749 0.00000 0.00000 -0.00001 -0.00001 2.05748 R15 2.05429 -0.00001 0.00000 -0.00001 -0.00001 2.05428 A1 2.03446 -0.00001 0.00000 -0.00002 -0.00002 2.03443 A2 2.10896 0.00001 0.00001 0.00010 0.00011 2.10907 A3 2.05087 0.00000 0.00000 0.00002 0.00001 2.05088 A4 2.00575 0.00003 0.00000 0.00009 0.00009 2.00585 A5 2.14148 0.00004 -0.00001 0.00004 0.00003 2.14151 A6 2.13576 -0.00004 0.00000 -0.00012 -0.00012 2.13564 A7 2.07205 0.00001 -0.00001 0.00006 0.00005 2.07210 A8 2.15197 0.00000 0.00000 -0.00002 -0.00002 2.15195 A9 2.05874 0.00002 0.00000 -0.00003 -0.00003 2.05871 A10 2.16172 -0.00001 0.00000 0.00002 0.00002 2.16173 A11 2.08265 0.00001 0.00001 -0.00001 0.00000 2.08264 A12 2.03882 0.00000 0.00000 -0.00001 -0.00002 2.03880 A13 2.06709 0.00000 0.00000 0.00002 0.00002 2.06710 A14 2.10164 0.00000 0.00000 -0.00001 -0.00001 2.10164 A15 2.11445 0.00000 0.00000 -0.00001 -0.00001 2.11444 A16 2.15868 0.00000 0.00001 -0.00003 -0.00003 2.15865 A17 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A18 2.02400 0.00000 0.00000 0.00003 0.00003 2.02403 A19 2.04692 0.00000 0.00000 0.00002 0.00002 2.04694 A20 2.07299 -0.00001 0.00000 0.00001 0.00001 2.07300 A21 2.10042 0.00002 0.00000 0.00005 0.00005 2.10047 A22 2.10952 0.00000 0.00000 -0.00006 -0.00006 2.10946 D1 3.00567 0.00090 -0.00006 -0.00008 -0.00014 3.00553 D2 -0.11539 -0.00091 -0.00001 -0.00016 -0.00017 -0.11556 D3 0.31548 0.00090 -0.00008 -0.00030 -0.00038 0.31511 D4 -2.80558 -0.00091 -0.00003 -0.00038 -0.00041 -2.80599 D5 -2.35619 -0.00330 0.00000 0.00000 0.00000 -2.35619 D6 0.75367 -0.00213 -0.00006 0.00010 0.00005 0.75372 D7 0.76494 -0.00149 -0.00005 0.00008 0.00003 0.76498 D8 -2.40838 -0.00032 -0.00011 0.00019 0.00008 -2.40829 D9 3.11244 0.00056 -0.00004 0.00012 0.00008 3.11251 D10 -0.03248 0.00063 -0.00003 0.00009 0.00005 -0.03243 D11 0.00087 -0.00055 0.00002 0.00001 0.00003 0.00090 D12 3.13914 -0.00048 0.00002 -0.00002 0.00001 3.13914 D13 -3.12805 -0.00064 0.00003 -0.00007 -0.00003 -3.12808 D14 0.03755 -0.00070 0.00003 -0.00018 -0.00015 0.03740 D15 -0.01796 0.00053 -0.00002 0.00004 0.00002 -0.01794 D16 -3.13555 0.00046 -0.00003 -0.00007 -0.00010 -3.13565 D17 0.01283 0.00022 0.00000 -0.00006 -0.00005 0.01277 D18 -3.12552 0.00015 0.00000 -0.00003 -0.00003 -3.12555 D19 -0.00733 -0.00013 0.00001 0.00000 0.00001 -0.00732 D20 3.13505 0.00003 0.00000 0.00002 0.00002 3.13507 D21 3.13429 -0.00019 0.00001 0.00004 0.00005 3.13434 D22 -0.00651 -0.00004 0.00000 0.00006 0.00006 -0.00645 D23 0.02098 -0.00021 0.00001 -0.00005 -0.00003 0.02094 D24 3.13844 -0.00015 0.00002 0.00006 0.00008 3.13852 D25 -3.12065 -0.00015 0.00001 -0.00009 -0.00007 -3.12072 D26 -0.00319 -0.00008 0.00002 0.00002 0.00004 -0.00314 D27 -0.00954 0.00013 -0.00001 0.00005 0.00003 -0.00951 D28 3.13129 -0.00002 -0.00001 0.00003 0.00002 3.13132 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000564 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-2.144800D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3735 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0115 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0095 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5023 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2225 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4021 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3982 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3356 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0878 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3955 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3935 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3402 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0871 -DE/DX = 0.0 ! ! A1 A(2,1,10) 116.5657 -DE/DX = 0.0 ! ! A2 A(2,1,11) 120.8343 -DE/DX = 0.0 ! ! A3 A(10,1,11) 117.5062 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.9211 -DE/DX = 0.0 ! ! A5 A(1,2,12) 122.6977 -DE/DX = 0.0 ! ! A6 A(3,2,12) 122.3703 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.7196 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.2991 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.9574 -DE/DX = 0.0 ! ! A10 A(3,4,7) 123.8572 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.3269 -DE/DX = 0.0 ! ! A12 A(7,4,13) 116.8157 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.4355 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.4153 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.1492 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.683 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.3505 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.9664 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.28 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.7737 -DE/DX = 0.0 ! ! A21 A(3,8,9) 120.3451 -DE/DX = 0.0 ! ! A22 A(5,8,9) 120.8666 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 172.2124 -DE/DX = 0.0009 ! ! D2 D(10,1,2,12) -6.6113 -DE/DX = -0.0009 ! ! D3 D(11,1,2,3) 18.076 -DE/DX = 0.0009 ! ! D4 D(11,1,2,12) -160.7477 -DE/DX = -0.0009 ! ! D5 D(1,2,3,4) -134.9999 -DE/DX = -0.0033 ! ! D6 D(1,2,3,8) 43.1822 -DE/DX = -0.0021 ! ! D7 D(12,2,3,4) 43.8281 -DE/DX = -0.0015 ! ! D8 D(12,2,3,8) -137.9898 -DE/DX = -0.0003 ! ! D9 D(2,3,4,7) 178.3294 -DE/DX = 0.0006 ! ! D10 D(2,3,4,13) -1.8608 -DE/DX = 0.0006 ! ! D11 D(8,3,4,7) 0.0496 -DE/DX = -0.0006 ! ! D12 D(8,3,4,13) 179.8593 -DE/DX = -0.0005 ! ! D13 D(2,3,8,5) -179.2239 -DE/DX = -0.0006 ! ! D14 D(2,3,8,9) 2.1514 -DE/DX = -0.0007 ! ! D15 D(4,3,8,5) -1.0288 -DE/DX = 0.0005 ! ! D16 D(4,3,8,9) -179.6535 -DE/DX = 0.0005 ! ! D17 D(3,4,7,6) 0.735 -DE/DX = 0.0002 ! ! D18 D(13,4,7,6) -179.0791 -DE/DX = 0.0001 ! ! D19 D(8,5,6,7) -0.4201 -DE/DX = -0.0001 ! ! D20 D(8,5,6,14) 179.6252 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) 179.5818 -DE/DX = -0.0002 ! ! D22 D(15,5,6,14) -0.3729 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) 1.2019 -DE/DX = -0.0002 ! ! D24 D(6,5,8,9) 179.8192 -DE/DX = -0.0001 ! ! D25 D(15,5,8,3) -178.7999 -DE/DX = -0.0002 ! ! D26 D(15,5,8,9) -0.1827 -DE/DX = -0.0001 ! ! D27 D(5,6,7,4) -0.5467 -DE/DX = 0.0001 ! ! D28 D(14,6,7,4) 179.4098 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01497336 RMS(Int)= 0.00798751 Iteration 2 RMS(Cart)= 0.00018578 RMS(Int)= 0.00798670 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00798670 Iteration 1 RMS(Cart)= 0.00816700 RMS(Int)= 0.00434774 Iteration 2 RMS(Cart)= 0.00445146 RMS(Int)= 0.00485664 Iteration 3 RMS(Cart)= 0.00242444 RMS(Int)= 0.00548440 Iteration 4 RMS(Cart)= 0.00131984 RMS(Int)= 0.00589741 Iteration 5 RMS(Cart)= 0.00071833 RMS(Int)= 0.00613867 Iteration 6 RMS(Cart)= 0.00039089 RMS(Int)= 0.00627421 Iteration 7 RMS(Cart)= 0.00021270 RMS(Int)= 0.00634913 Iteration 8 RMS(Cart)= 0.00011573 RMS(Int)= 0.00639023 Iteration 9 RMS(Cart)= 0.00006297 RMS(Int)= 0.00641269 Iteration 10 RMS(Cart)= 0.00003426 RMS(Int)= 0.00642493 Iteration 11 RMS(Cart)= 0.00001864 RMS(Int)= 0.00643161 Iteration 12 RMS(Cart)= 0.00001014 RMS(Int)= 0.00643524 Iteration 13 RMS(Cart)= 0.00000552 RMS(Int)= 0.00643721 Iteration 14 RMS(Cart)= 0.00000300 RMS(Int)= 0.00643829 Iteration 15 RMS(Cart)= 0.00000163 RMS(Int)= 0.00643888 Iteration 16 RMS(Cart)= 0.00000089 RMS(Int)= 0.00643919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.700996 -0.202585 1.061124 2 6 0 0.583696 -0.004748 0.617027 3 6 0 1.627367 0.032149 1.697037 4 6 0 2.539927 1.096643 1.716148 5 6 0 2.679664 -0.760367 3.706989 6 6 0 3.540623 0.334633 3.623629 7 7 0 3.476862 1.257685 2.654318 8 6 0 1.693543 -0.904808 2.733009 9 1 0 1.001315 -1.742565 2.760461 10 1 0 -1.438274 -0.089735 0.377837 11 1 0 -0.940076 -0.064057 2.032092 12 8 0 0.849609 0.200431 -0.558392 13 1 0 2.502753 1.844162 0.926768 14 1 0 4.318021 0.481581 4.371635 15 1 0 2.780143 -1.478419 4.515408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.373606 0.000000 3 C 2.425027 1.502342 0.000000 4 C 3.552553 2.499594 1.402240 0.000000 5 C 4.329040 3.809450 2.403189 2.726070 0.000000 6 C 4.984613 4.230633 2.731997 2.284849 1.395430 7 N 4.703738 3.756954 2.416393 1.335643 2.411674 8 C 3.003687 2.553282 1.398395 2.399204 1.393533 9 H 2.856072 2.790828 2.161579 3.393968 2.162749 10 H 1.011531 2.037841 3.339655 4.361726 5.337641 11 H 1.009519 2.080338 2.590999 3.682046 4.048783 12 O 2.278076 1.222464 2.391691 2.972188 4.739800 13 H 3.804107 2.682758 2.154763 1.087790 3.813724 14 H 6.051289 5.317780 3.820351 3.254463 2.160648 15 H 5.067362 4.710994 3.399107 3.811103 1.085927 6 7 8 9 10 6 C 0.000000 7 N 1.340020 0.000000 8 C 2.396065 2.804067 0.000000 9 H 3.392329 3.891156 1.087092 0.000000 10 H 5.958580 5.581797 4.002431 3.789504 0.000000 11 H 4.771646 4.652258 2.852034 2.667754 1.727836 12 O 4.974824 4.282726 3.573108 3.848771 2.489002 13 H 3.260201 2.068156 3.387354 4.298995 4.424135 14 H 1.088785 2.063750 3.390436 4.306187 7.029349 15 H 2.158879 3.381618 2.164873 2.512736 6.069842 11 12 13 14 15 11 H 0.000000 12 O 3.159673 0.000000 13 H 4.088534 2.764134 0.000000 14 H 5.780896 6.034409 4.125401 0.000000 15 H 4.691195 5.682337 4.898452 2.495463 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8648406 1.1901977 0.9764026 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.8201930825 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.61D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.004272 -0.034168 -0.007522 Rot= 0.999998 0.001923 0.000819 -0.000778 Ang= 0.26 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.982905383 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000664587 -0.004680395 -0.000024392 2 6 -0.000541146 0.009276705 -0.000623029 3 6 -0.003478304 0.000602959 0.004155840 4 6 0.002299983 -0.002065329 -0.002637166 5 6 -0.000034572 -0.000070341 -0.000014708 6 6 0.000007837 0.000073697 0.000130585 7 7 -0.000166759 0.000007672 0.000030728 8 6 0.000374076 -0.000426590 -0.000520419 9 1 -0.000048760 -0.000004496 0.000000938 10 1 0.000073781 0.000002879 -0.000069122 11 1 0.000143623 -0.000404474 0.000033961 12 8 0.000575862 -0.002337511 -0.000373071 13 1 0.000110440 0.000037094 -0.000062266 14 1 0.000042231 -0.000032256 -0.000050880 15 1 -0.000022879 0.000020387 0.000023002 ------------------------------------------------------------------- Cartesian Forces: Max 0.009276705 RMS 0.001898172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004924835 RMS 0.000967757 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 47 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00743 0.01201 0.01777 0.01813 0.02055 Eigenvalues --- 0.02414 0.02792 0.02976 0.03532 0.03814 Eigenvalues --- 0.04094 0.11424 0.12337 0.12893 0.13672 Eigenvalues --- 0.15510 0.15882 0.19166 0.20854 0.22130 Eigenvalues --- 0.23977 0.24546 0.26029 0.29710 0.34258 Eigenvalues --- 0.34905 0.35088 0.35306 0.35593 0.42312 Eigenvalues --- 0.44040 0.44468 0.46547 0.47047 0.48826 Eigenvalues --- 0.51044 0.59709 0.899591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.37288137D-04 EMin= 7.42569944D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01534063 RMS(Int)= 0.00032468 Iteration 2 RMS(Cart)= 0.00034054 RMS(Int)= 0.00007763 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007763 Iteration 1 RMS(Cart)= 0.00000450 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000268 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000302 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59574 -0.00012 0.00000 -0.00272 -0.00272 2.59302 R2 1.91152 -0.00001 0.00000 -0.00040 -0.00040 1.91112 R3 1.90771 -0.00006 0.00000 -0.00067 -0.00067 1.90704 R4 2.83902 0.00008 0.00000 0.00181 0.00181 2.84082 R5 2.31012 0.00009 0.00000 -0.00039 -0.00039 2.30973 R6 2.64985 -0.00014 0.00000 -0.00075 -0.00074 2.64911 R7 2.64258 -0.00012 0.00000 -0.00041 -0.00040 2.64219 R8 2.52400 -0.00001 0.00000 -0.00005 -0.00005 2.52395 R9 2.05563 0.00007 0.00000 0.00039 0.00039 2.05602 R10 2.63698 0.00009 0.00000 0.00015 0.00014 2.63712 R11 2.63340 -0.00003 0.00000 0.00005 0.00005 2.63344 R12 2.05210 0.00000 0.00000 0.00004 0.00004 2.05214 R13 2.53227 0.00012 0.00000 -0.00011 -0.00012 2.53215 R14 2.05751 -0.00001 0.00000 -0.00011 -0.00011 2.05739 R15 2.05431 0.00004 0.00000 -0.00013 -0.00013 2.05418 A1 2.03446 -0.00007 0.00000 0.00537 0.00517 2.03963 A2 2.10912 0.00005 0.00000 0.00436 0.00415 2.11327 A3 2.05079 0.00014 0.00000 0.00512 0.00489 2.05569 A4 2.00517 -0.00053 0.00000 -0.00135 -0.00162 2.00356 A5 2.13943 0.00077 0.00000 0.00409 0.00382 2.14325 A6 2.13647 0.00002 0.00000 -0.00014 -0.00040 2.13607 A7 2.07207 -0.00014 0.00000 0.00338 0.00328 2.07535 A8 2.15195 -0.00011 0.00000 -0.00298 -0.00308 2.14887 A9 2.05754 0.00034 0.00000 0.00090 0.00084 2.05838 A10 2.16232 -0.00025 0.00000 -0.00050 -0.00048 2.16183 A11 2.08236 0.00021 0.00000 0.00165 0.00165 2.08401 A12 2.03850 0.00004 0.00000 -0.00116 -0.00117 2.03733 A13 2.06711 -0.00006 0.00000 0.00031 0.00031 2.06742 A14 2.10163 0.00003 0.00000 -0.00011 -0.00011 2.10153 A15 2.11444 0.00003 0.00000 -0.00020 -0.00020 2.11424 A16 2.15842 0.00000 0.00000 -0.00045 -0.00046 2.15796 A17 2.10064 0.00001 0.00000 0.00010 0.00011 2.10075 A18 2.02412 -0.00001 0.00000 0.00035 0.00036 2.02448 A19 2.04701 0.00008 0.00000 0.00044 0.00043 2.04744 A20 2.07353 -0.00010 0.00000 -0.00049 -0.00048 2.07306 A21 2.10009 0.00003 0.00000 0.00047 0.00046 2.10054 A22 2.10928 0.00007 0.00000 0.00013 0.00012 2.10940 D1 2.98161 0.00207 0.00000 0.02786 0.02793 3.00954 D2 -0.09167 -0.00209 0.00000 -0.01415 -0.01415 -0.10582 D3 0.29122 0.00176 0.00000 -0.00896 -0.00896 0.28226 D4 -2.78205 -0.00240 0.00000 -0.05097 -0.05104 -2.83310 D5 -2.26893 -0.00492 0.00000 0.00000 0.00001 -2.26893 D6 0.80997 -0.00325 0.00000 0.02500 0.02501 0.83499 D7 0.80448 -0.00074 0.00000 0.04211 0.04207 0.84655 D8 -2.39980 0.00094 0.00000 0.06711 0.06708 -2.33272 D9 3.09778 0.00070 0.00000 0.01293 0.01298 3.11077 D10 -0.04902 0.00082 0.00000 0.01321 0.01325 -0.03577 D11 0.01547 -0.00087 0.00000 -0.01056 -0.01057 0.00489 D12 -3.13134 -0.00075 0.00000 -0.01029 -0.01031 3.14154 D13 -3.11123 -0.00083 0.00000 -0.01537 -0.01533 -3.12657 D14 0.05590 -0.00099 0.00000 -0.02023 -0.02020 0.03570 D15 -0.03184 0.00082 0.00000 0.00952 0.00953 -0.02231 D16 3.13530 0.00066 0.00000 0.00466 0.00466 3.13996 D17 0.00697 0.00036 0.00000 0.00444 0.00444 0.01142 D18 -3.12953 0.00024 0.00000 0.00416 0.00418 -3.12535 D19 -0.00390 -0.00021 0.00000 -0.00315 -0.00316 -0.00706 D20 3.13442 0.00006 0.00000 -0.00016 -0.00016 3.13426 D21 3.13948 -0.00028 0.00000 -0.00249 -0.00249 3.13700 D22 -0.00537 0.00000 0.00000 0.00051 0.00051 -0.00487 D23 0.02660 -0.00032 0.00000 -0.00324 -0.00323 0.02337 D24 -3.14068 -0.00017 0.00000 0.00166 0.00167 -3.13901 D25 -3.11680 -0.00026 0.00000 -0.00390 -0.00390 -3.12071 D26 -0.00090 -0.00010 0.00000 0.00099 0.00099 0.00010 D27 -0.01297 0.00020 0.00000 0.00263 0.00263 -0.01034 D28 3.13176 -0.00006 0.00000 -0.00025 -0.00025 3.13151 Item Value Threshold Converged? Maximum Force 0.001491 0.000450 NO RMS Force 0.000346 0.000300 NO Maximum Displacement 0.086964 0.001800 NO RMS Displacement 0.015316 0.001200 NO Predicted change in Energy=-1.203351D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.704301 -0.188362 1.060657 2 6 0 0.580989 0.002417 0.619669 3 6 0 1.620051 0.045869 1.705197 4 6 0 2.536898 1.106169 1.723643 5 6 0 2.683165 -0.763357 3.702160 6 6 0 3.543475 0.332606 3.623637 7 7 0 3.477231 1.260755 2.659460 8 6 0 1.692988 -0.901088 2.731294 9 1 0 1.000298 -1.738453 2.756225 10 1 0 -1.440620 -0.105352 0.372387 11 1 0 -0.948572 -0.049424 2.029902 12 8 0 0.860359 0.154412 -0.560482 13 1 0 2.501609 1.856630 0.936687 14 1 0 4.323755 0.474299 4.369565 15 1 0 2.786853 -1.487121 4.505089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.372166 0.000000 3 C 2.423409 1.503300 0.000000 4 C 3.552567 2.502520 1.401850 0.000000 5 C 4.333946 3.808846 2.402690 2.725995 0.000000 6 C 4.988374 4.231923 2.731700 2.285076 1.395505 7 N 4.705457 3.759305 2.415715 1.335618 2.411388 8 C 3.007657 2.551827 1.398185 2.399297 1.393557 9 H 2.860663 2.787709 2.161610 3.394000 2.162786 10 H 1.011321 2.039525 3.341700 4.371993 5.340970 11 H 1.009162 2.081106 2.590819 3.684792 4.061485 12 O 2.278980 1.222255 2.392116 2.988955 4.725997 13 H 3.804632 2.688380 2.155600 1.087997 3.813809 14 H 6.055522 5.319087 3.820003 3.254692 2.160731 15 H 5.073366 4.709676 3.398658 3.811046 1.085947 6 7 8 9 10 6 C 0.000000 7 N 1.339958 0.000000 8 C 2.396368 2.803970 0.000000 9 H 3.392555 3.890990 1.087023 0.000000 10 H 5.966878 5.593049 4.002141 3.782563 0.000000 11 H 4.781676 4.658395 2.862712 2.679265 1.729912 12 O 4.973703 4.294187 3.555719 3.821396 2.496442 13 H 3.260037 2.067572 3.388140 4.299916 4.439479 14 H 1.088725 2.063874 3.390657 4.306332 7.038568 15 H 2.158898 3.381389 2.164792 2.512662 6.071247 11 12 13 14 15 11 H 0.000000 12 O 3.166050 0.000000 13 H 4.090466 2.798707 0.000000 14 H 5.791869 6.033474 4.125010 0.000000 15 H 4.706052 5.662687 4.898524 2.495517 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8659618 1.1864204 0.9781745 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.7597927923 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 off. 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-13362/138611/Gau-16077.chk" B after Tr= 0.003536 -0.012045 0.000046 Rot= 0.999997 0.002273 0.000462 0.000977 Ang= 0.29 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.983024268 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000318527 -0.003379034 -0.000280602 2 6 0.000768050 0.003896193 -0.000587062 3 6 -0.003036447 0.001233285 0.003066370 4 6 0.002160216 -0.001775436 -0.002201131 5 6 0.000045909 0.000001182 0.000096286 6 6 -0.000088342 -0.000135378 -0.000027540 7 7 0.000061677 0.000136892 0.000013175 8 6 -0.000057413 0.000061289 -0.000019503 9 1 -0.000025961 -0.000045080 -0.000061430 10 1 -0.000098820 -0.000059425 -0.000051542 11 1 0.000014173 0.000047442 0.000124321 12 8 -0.000103687 0.000014230 -0.000084062 13 1 -0.000000769 -0.000002945 0.000030039 14 1 0.000027650 0.000021530 -0.000001421 15 1 0.000015237 -0.000014745 -0.000015899 ------------------------------------------------------------------- Cartesian Forces: Max 0.003896193 RMS 0.001160937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003662687 RMS 0.000675891 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 47 out of 73 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= -1.19D-04 DEPred=-1.20D-04 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 6.4392D-01 3.2992D-01 Trust test= 9.88D-01 RLast= 1.10D-01 DXMaxT set to 3.83D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00749 0.01184 0.01791 0.01810 0.02045 Eigenvalues --- 0.02423 0.02792 0.02966 0.03538 0.03811 Eigenvalues --- 0.04118 0.11424 0.12337 0.12885 0.13677 Eigenvalues --- 0.15509 0.15882 0.19164 0.20840 0.22119 Eigenvalues --- 0.24048 0.24593 0.25985 0.29713 0.34276 Eigenvalues --- 0.34914 0.35091 0.35305 0.35588 0.42318 Eigenvalues --- 0.44053 0.44469 0.46555 0.47050 0.48838 Eigenvalues --- 0.51036 0.59708 0.899491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.47615563D-06 EMin= 7.48786227D-03 Quartic linear search produced a step of 0.00485. Iteration 1 RMS(Cart)= 0.00118994 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59302 0.00018 -0.00001 0.00060 0.00059 2.59360 R2 1.91112 0.00010 0.00000 0.00024 0.00024 1.91136 R3 1.90704 0.00012 0.00000 0.00028 0.00027 1.90731 R4 2.84082 0.00000 0.00001 0.00003 0.00004 2.84086 R5 2.30973 0.00006 0.00000 -0.00005 -0.00005 2.30967 R6 2.64911 0.00005 0.00000 0.00016 0.00015 2.64927 R7 2.64219 -0.00007 0.00000 -0.00018 -0.00019 2.64200 R8 2.52395 0.00005 0.00000 0.00009 0.00008 2.52404 R9 2.05602 -0.00002 0.00000 -0.00008 -0.00008 2.05594 R10 2.63712 0.00001 0.00000 -0.00004 -0.00004 2.63708 R11 2.63344 0.00004 0.00000 0.00009 0.00009 2.63353 R12 2.05214 0.00000 0.00000 0.00000 0.00000 2.05214 R13 2.53215 0.00013 0.00000 0.00025 0.00025 2.53240 R14 2.05739 0.00002 0.00000 0.00006 0.00006 2.05745 R15 2.05418 0.00005 0.00000 0.00011 0.00011 2.05428 A1 2.03963 0.00008 0.00003 0.00051 0.00053 2.04016 A2 2.11327 -0.00008 0.00002 -0.00072 -0.00070 2.11257 A3 2.05569 0.00001 0.00002 -0.00002 0.00001 2.05569 A4 2.00356 -0.00014 -0.00001 -0.00077 -0.00078 2.00277 A5 2.14325 -0.00001 0.00002 -0.00018 -0.00017 2.14308 A6 2.13607 0.00019 0.00000 0.00097 0.00097 2.13703 A7 2.07535 -0.00006 0.00002 -0.00024 -0.00022 2.07513 A8 2.14887 -0.00005 -0.00001 -0.00028 -0.00030 2.14857 A9 2.05838 0.00015 0.00000 0.00055 0.00056 2.05893 A10 2.16183 -0.00009 0.00000 -0.00034 -0.00035 2.16149 A11 2.08401 0.00006 0.00001 0.00029 0.00030 2.08431 A12 2.03733 0.00003 -0.00001 0.00005 0.00005 2.03738 A13 2.06742 -0.00005 0.00000 -0.00024 -0.00024 2.06717 A14 2.10153 0.00003 0.00000 0.00010 0.00009 2.10162 A15 2.11424 0.00002 0.00000 0.00015 0.00015 2.11439 A16 2.15796 0.00009 0.00000 0.00048 0.00048 2.15843 A17 2.10075 -0.00002 0.00000 -0.00009 -0.00009 2.10066 A18 2.02448 -0.00007 0.00000 -0.00039 -0.00039 2.02409 A19 2.04744 -0.00006 0.00000 -0.00025 -0.00025 2.04719 A20 2.07306 -0.00004 0.00000 -0.00020 -0.00020 2.07285 A21 2.10054 -0.00003 0.00000 -0.00041 -0.00041 2.10013 A22 2.10940 0.00007 0.00000 0.00059 0.00059 2.10999 D1 3.00954 0.00106 0.00014 0.00234 0.00247 3.01201 D2 -0.10582 -0.00096 -0.00007 0.00193 0.00186 -0.10396 D3 0.28226 0.00103 -0.00004 0.00292 0.00287 0.28513 D4 -2.83310 -0.00099 -0.00025 0.00251 0.00226 -2.83084 D5 -2.26893 -0.00366 0.00000 0.00000 0.00000 -2.26893 D6 0.83499 -0.00235 0.00012 0.00097 0.00109 0.83608 D7 0.84655 -0.00166 0.00020 0.00039 0.00059 0.84714 D8 -2.33272 -0.00034 0.00033 0.00136 0.00168 -2.33104 D9 3.11077 0.00062 0.00006 0.00041 0.00047 3.11124 D10 -0.03577 0.00072 0.00006 0.00110 0.00117 -0.03461 D11 0.00489 -0.00063 -0.00005 -0.00050 -0.00055 0.00434 D12 3.14154 -0.00053 -0.00005 0.00020 0.00015 -3.14150 D13 -3.12657 -0.00072 -0.00007 -0.00091 -0.00099 -3.12756 D14 0.03570 -0.00076 -0.00010 0.00031 0.00022 0.03592 D15 -0.02231 0.00058 0.00005 0.00003 0.00008 -0.02223 D16 3.13996 0.00054 0.00002 0.00126 0.00128 3.14124 D17 0.01142 0.00027 0.00002 0.00072 0.00074 0.01215 D18 -3.12535 0.00017 0.00002 0.00004 0.00006 -3.12529 D19 -0.00706 -0.00014 -0.00002 0.00007 0.00006 -0.00701 D20 3.13426 0.00003 0.00000 0.00010 0.00010 3.13436 D21 3.13700 -0.00023 -0.00001 -0.00052 -0.00054 3.13646 D22 -0.00487 -0.00006 0.00000 -0.00050 -0.00049 -0.00536 D23 0.02337 -0.00023 -0.00002 0.00016 0.00014 0.02351 D24 -3.13901 -0.00019 0.00001 -0.00109 -0.00108 -3.14009 D25 -3.12071 -0.00014 -0.00002 0.00076 0.00074 -3.11997 D26 0.00010 -0.00010 0.00000 -0.00049 -0.00049 -0.00039 D27 -0.01034 0.00013 0.00001 -0.00050 -0.00049 -0.01083 D28 3.13151 -0.00003 0.00000 -0.00053 -0.00053 3.13098 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.006516 0.001800 NO RMS Displacement 0.001190 0.001200 YES Predicted change in Energy=-7.510324D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.704032 -0.188123 1.061065 2 6 0 0.581460 0.002335 0.619560 3 6 0 1.619949 0.046248 1.705646 4 6 0 2.536836 1.106625 1.723760 5 6 0 2.682977 -0.763600 3.702180 6 6 0 3.543127 0.332460 3.623630 7 7 0 3.476987 1.261193 2.659827 8 6 0 1.692653 -0.901010 2.731347 9 1 0 1.000264 -1.738732 2.754995 10 1 0 -1.440792 -0.107778 0.372764 11 1 0 -0.947955 -0.045976 2.030083 12 8 0 0.860435 0.152918 -0.560837 13 1 0 2.501427 1.857279 0.937049 14 1 0 4.323623 0.473995 4.369407 15 1 0 2.787215 -1.487836 4.504613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.372476 0.000000 3 C 2.423077 1.503320 0.000000 4 C 3.552289 2.502440 1.401931 0.000000 5 C 4.333416 3.808618 2.402505 2.726397 0.000000 6 C 4.987595 4.231417 2.731153 2.285051 1.395484 7 N 4.705047 3.759187 2.415604 1.335663 2.411791 8 C 3.007017 2.551554 1.398086 2.399682 1.393607 9 H 2.859793 2.786897 2.161318 3.394195 2.163231 10 H 1.011449 2.040230 3.341921 4.372813 5.340467 11 H 1.009307 2.081110 2.589960 3.683217 4.061350 12 O 2.279129 1.222227 2.392736 2.989860 4.725990 13 H 3.804473 2.688473 2.155825 1.087957 3.814173 14 H 6.054819 5.318608 3.819482 3.254577 2.160683 15 H 5.073075 4.709523 3.398550 3.811438 1.085948 6 7 8 9 10 6 C 0.000000 7 N 1.340088 0.000000 8 C 2.396220 2.804297 0.000000 9 H 3.392716 3.891370 1.087079 0.000000 10 H 5.966691 5.593683 4.001326 3.780714 0.000000 11 H 4.780421 4.656756 2.862807 2.680761 1.730149 12 O 4.973816 4.295031 3.555535 3.820031 2.497042 13 H 3.260051 2.067607 3.388477 4.299967 4.440829 14 H 1.088755 2.063767 3.390558 4.306646 7.038473 15 H 2.158938 3.381742 2.164926 2.513426 6.070650 11 12 13 14 15 11 H 0.000000 12 O 3.165864 0.000000 13 H 4.088440 2.800244 0.000000 14 H 5.790712 6.033578 4.124919 0.000000 15 H 4.706778 5.662450 4.898876 2.495518 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8651298 1.1864281 0.9782876 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.7512450769 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 off. 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-13362/138611/Gau-16077.chk" B after Tr= 0.000174 -0.000612 -0.000048 Rot= 1.000000 0.000075 0.000033 0.000007 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.983024996 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000394740 -0.003352351 -0.000248094 2 6 0.000395058 0.003819487 -0.000528962 3 6 -0.002968517 0.001374797 0.002786929 4 6 0.002126501 -0.001836629 -0.001998471 5 6 0.000014154 0.000010007 0.000015635 6 6 0.000005200 -0.000021367 0.000015154 7 7 0.000019087 0.000010038 0.000005916 8 6 -0.000005399 -0.000002566 -0.000036322 9 1 -0.000007597 0.000003871 0.000004103 10 1 0.000009232 -0.000002297 0.000011999 11 1 0.000007165 -0.000008860 0.000002448 12 8 -0.000002082 0.000000969 -0.000020318 13 1 -0.000000328 -0.000005819 -0.000001101 14 1 0.000006120 0.000006988 -0.000000483 15 1 0.000006668 0.000003734 -0.000008433 ------------------------------------------------------------------- Cartesian Forces: Max 0.003819487 RMS 0.001123906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003647647 RMS 0.000670475 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 47 out of 73 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= -7.28D-07 DEPred=-7.51D-07 R= 9.70D-01 Trust test= 9.70D-01 RLast= 6.34D-03 DXMaxT set to 3.83D-01 ITU= 0 1 0 Eigenvalues --- 0.00759 0.01226 0.01769 0.01820 0.02057 Eigenvalues --- 0.02436 0.02805 0.03007 0.03533 0.03814 Eigenvalues --- 0.04114 0.11432 0.12297 0.12806 0.13667 Eigenvalues --- 0.15458 0.15884 0.19290 0.20692 0.22157 Eigenvalues --- 0.23939 0.24416 0.25818 0.29612 0.34269 Eigenvalues --- 0.34866 0.35055 0.35305 0.35567 0.42183 Eigenvalues --- 0.44133 0.44452 0.46489 0.47125 0.48913 Eigenvalues --- 0.51289 0.59458 0.896261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.33377559D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97230 0.02770 Iteration 1 RMS(Cart)= 0.00023084 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59360 0.00000 -0.00002 -0.00004 -0.00006 2.59355 R2 1.91136 -0.00001 -0.00001 -0.00003 -0.00004 1.91132 R3 1.90731 0.00000 -0.00001 -0.00002 -0.00003 1.90729 R4 2.84086 0.00000 0.00000 0.00003 0.00003 2.84089 R5 2.30967 0.00002 0.00000 0.00002 0.00003 2.30970 R6 2.64927 -0.00002 0.00000 -0.00001 -0.00002 2.64925 R7 2.64200 -0.00002 0.00001 -0.00004 -0.00004 2.64196 R8 2.52404 0.00003 0.00000 0.00005 0.00005 2.52409 R9 2.05594 0.00000 0.00000 -0.00002 -0.00001 2.05593 R10 2.63708 0.00000 0.00000 -0.00002 -0.00002 2.63706 R11 2.63353 0.00003 0.00000 0.00006 0.00006 2.63360 R12 2.05214 -0.00001 0.00000 -0.00002 -0.00002 2.05213 R13 2.53240 0.00002 -0.00001 0.00004 0.00003 2.53243 R14 2.05745 0.00001 0.00000 0.00002 0.00002 2.05747 R15 2.05428 0.00000 0.00000 0.00001 0.00001 2.05429 A1 2.04016 0.00000 -0.00001 0.00013 0.00011 2.04028 A2 2.11257 0.00000 0.00002 0.00009 0.00011 2.11268 A3 2.05569 0.00001 0.00000 0.00017 0.00016 2.05586 A4 2.00277 -0.00001 0.00002 -0.00009 -0.00007 2.00270 A5 2.14308 0.00006 0.00000 0.00002 0.00002 2.14311 A6 2.13703 0.00000 -0.00003 0.00007 0.00005 2.13708 A7 2.07513 0.00002 0.00001 0.00006 0.00006 2.07519 A8 2.14857 -0.00001 0.00001 -0.00006 -0.00005 2.14852 A9 2.05893 0.00003 -0.00002 0.00000 -0.00001 2.05892 A10 2.16149 -0.00001 0.00001 0.00000 0.00001 2.16150 A11 2.08431 0.00001 -0.00001 0.00001 0.00000 2.08431 A12 2.03738 0.00001 0.00000 -0.00001 -0.00001 2.03737 A13 2.06717 0.00001 0.00001 0.00001 0.00002 2.06719 A14 2.10162 0.00000 0.00000 -0.00002 -0.00002 2.10160 A15 2.11439 0.00000 0.00000 0.00001 0.00000 2.11439 A16 2.15843 0.00000 -0.00001 -0.00002 -0.00003 2.15840 A17 2.10066 0.00001 0.00000 0.00005 0.00005 2.10071 A18 2.02409 0.00000 0.00001 -0.00003 -0.00002 2.02407 A19 2.04719 0.00000 0.00001 0.00000 0.00000 2.04720 A20 2.07285 -0.00001 0.00001 0.00001 0.00001 2.07287 A21 2.10013 0.00001 0.00001 -0.00002 -0.00001 2.10013 A22 2.10999 0.00001 -0.00002 0.00001 0.00000 2.10998 D1 3.01201 0.00100 -0.00007 0.00032 0.00025 3.01226 D2 -0.10396 -0.00100 -0.00005 0.00036 0.00031 -0.10365 D3 0.28513 0.00099 -0.00008 -0.00074 -0.00082 0.28431 D4 -2.83084 -0.00101 -0.00006 -0.00070 -0.00076 -2.83160 D5 -2.26893 -0.00365 0.00000 0.00000 0.00000 -2.26893 D6 0.83608 -0.00235 -0.00003 -0.00003 -0.00006 0.83602 D7 0.84714 -0.00165 -0.00002 -0.00005 -0.00006 0.84708 D8 -2.33104 -0.00036 -0.00005 -0.00007 -0.00012 -2.33116 D9 3.11124 0.00061 -0.00001 -0.00015 -0.00017 3.11107 D10 -0.03461 0.00069 -0.00003 -0.00016 -0.00019 -0.03480 D11 0.00434 -0.00061 0.00002 -0.00012 -0.00011 0.00424 D12 -3.14150 -0.00053 0.00000 -0.00013 -0.00013 3.14155 D13 -3.12756 -0.00070 0.00003 0.00015 0.00018 -3.12738 D14 0.03592 -0.00077 -0.00001 -0.00004 -0.00005 0.03587 D15 -0.02223 0.00058 0.00000 0.00012 0.00012 -0.02212 D16 3.14124 0.00051 -0.00004 -0.00007 -0.00011 3.14113 D17 0.01215 0.00024 -0.00002 0.00004 0.00001 0.01217 D18 -3.12529 0.00017 0.00000 0.00004 0.00004 -3.12525 D19 -0.00701 -0.00014 0.00000 -0.00005 -0.00006 -0.00706 D20 3.13436 0.00002 0.00000 -0.00011 -0.00011 3.13425 D21 3.13646 -0.00021 0.00001 -0.00010 -0.00008 3.13638 D22 -0.00536 -0.00005 0.00001 -0.00015 -0.00014 -0.00550 D23 0.02351 -0.00024 0.00000 -0.00004 -0.00004 0.02347 D24 -3.14009 -0.00016 0.00003 0.00015 0.00018 -3.13991 D25 -3.11997 -0.00017 -0.00002 0.00000 -0.00002 -3.11999 D26 -0.00039 -0.00009 0.00001 0.00020 0.00021 -0.00018 D27 -0.01083 0.00015 0.00001 0.00006 0.00007 -0.01076 D28 3.13098 -0.00001 0.00001 0.00011 0.00012 3.13111 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001072 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-2.923564D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3725 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0114 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0093 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5033 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2222 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4019 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3981 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3357 -DE/DX = 0.0 ! ! R9 R(4,13) 1.088 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3955 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3936 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3401 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0871 -DE/DX = 0.0 ! ! A1 A(2,1,10) 116.8928 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.0414 -DE/DX = 0.0 ! ! A3 A(10,1,11) 117.7826 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.7504 -DE/DX = 0.0 ! ! A5 A(1,2,12) 122.7897 -DE/DX = 0.0001 ! ! A6 A(3,2,12) 122.4429 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.896 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.104 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.9681 -DE/DX = 0.0 ! ! A10 A(3,4,7) 123.8442 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.4222 -DE/DX = 0.0 ! ! A12 A(7,4,13) 116.7332 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.4404 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.4141 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.1454 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.6692 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.3587 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.9721 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.2955 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.7658 -DE/DX = 0.0 ! ! A21 A(3,8,9) 120.3288 -DE/DX = 0.0 ! ! A22 A(5,8,9) 120.8933 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 172.5754 -DE/DX = 0.001 ! ! D2 D(10,1,2,12) -5.9564 -DE/DX = -0.001 ! ! D3 D(11,1,2,3) 16.3369 -DE/DX = 0.001 ! ! D4 D(11,1,2,12) -162.195 -DE/DX = -0.001 ! ! D5 D(1,2,3,4) -129.9999 -DE/DX = -0.0036 ! ! D6 D(1,2,3,8) 47.9038 -DE/DX = -0.0024 ! ! D7 D(12,2,3,4) 48.5376 -DE/DX = -0.0017 ! ! D8 D(12,2,3,8) -133.5586 -DE/DX = -0.0004 ! ! D9 D(2,3,4,7) 178.2608 -DE/DX = 0.0006 ! ! D10 D(2,3,4,13) -1.9829 -DE/DX = 0.0007 ! ! D11 D(8,3,4,7) 0.2489 -DE/DX = -0.0006 ! ! D12 D(8,3,4,13) 180.0053 -DE/DX = -0.0005 ! ! D13 D(2,3,8,5) -179.1959 -DE/DX = -0.0007 ! ! D14 D(2,3,8,9) 2.0578 -DE/DX = -0.0008 ! ! D15 D(4,3,8,5) -1.2738 -DE/DX = 0.0006 ! ! D16 D(4,3,8,9) 179.9799 -DE/DX = 0.0005 ! ! D17 D(3,4,7,6) 0.6964 -DE/DX = 0.0002 ! ! D18 D(13,4,7,6) -179.066 -DE/DX = 0.0002 ! ! D19 D(8,5,6,7) -0.4014 -DE/DX = -0.0001 ! ! D20 D(8,5,6,14) 179.5856 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) 179.7059 -DE/DX = -0.0002 ! ! D22 D(15,5,6,14) -0.307 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) 1.3471 -DE/DX = -0.0002 ! ! D24 D(6,5,8,9) -179.914 -DE/DX = -0.0002 ! ! D25 D(15,5,8,3) -178.7611 -DE/DX = -0.0002 ! ! D26 D(15,5,8,9) -0.0221 -DE/DX = -0.0001 ! ! D27 D(5,6,7,4) -0.6203 -DE/DX = 0.0001 ! ! D28 D(14,6,7,4) 179.3921 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01500670 RMS(Int)= 0.00798765 Iteration 2 RMS(Cart)= 0.00018487 RMS(Int)= 0.00798684 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00798684 Iteration 1 RMS(Cart)= 0.00818525 RMS(Int)= 0.00434778 Iteration 2 RMS(Cart)= 0.00446147 RMS(Int)= 0.00485663 Iteration 3 RMS(Cart)= 0.00242983 RMS(Int)= 0.00548438 Iteration 4 RMS(Cart)= 0.00132273 RMS(Int)= 0.00589738 Iteration 5 RMS(Cart)= 0.00071987 RMS(Int)= 0.00613863 Iteration 6 RMS(Cart)= 0.00039172 RMS(Int)= 0.00627415 Iteration 7 RMS(Cart)= 0.00021313 RMS(Int)= 0.00634906 Iteration 8 RMS(Cart)= 0.00011596 RMS(Int)= 0.00639015 Iteration 9 RMS(Cart)= 0.00006309 RMS(Int)= 0.00641260 Iteration 10 RMS(Cart)= 0.00003433 RMS(Int)= 0.00642485 Iteration 11 RMS(Cart)= 0.00001867 RMS(Int)= 0.00643151 Iteration 12 RMS(Cart)= 0.00001016 RMS(Int)= 0.00643515 Iteration 13 RMS(Cart)= 0.00000553 RMS(Int)= 0.00643712 Iteration 14 RMS(Cart)= 0.00000301 RMS(Int)= 0.00643820 Iteration 15 RMS(Cart)= 0.00000164 RMS(Int)= 0.00643878 Iteration 16 RMS(Cart)= 0.00000089 RMS(Int)= 0.00643910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.703150 -0.155664 1.066099 2 6 0 0.586617 -0.032320 0.612997 3 6 0 1.630143 0.018369 1.693975 4 6 0 2.520044 1.101386 1.726423 5 6 0 2.691838 -0.771094 3.700073 6 6 0 3.531343 0.341203 3.629236 7 7 0 3.451034 1.272159 2.668847 8 6 0 1.710569 -0.925382 2.722535 9 1 0 1.031760 -1.774263 2.742451 10 1 0 -1.440425 -0.055887 0.380904 11 1 0 -0.933671 0.015782 2.033690 12 8 0 0.859566 0.106529 -0.570265 13 1 0 2.471056 1.856588 0.944806 14 1 0 4.303776 0.496603 4.380655 15 1 0 2.803678 -1.494010 4.502664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.372594 0.000000 3 C 2.422555 1.503339 0.000000 4 C 3.522099 2.502627 1.402106 0.000000 5 C 4.340797 3.808908 2.403097 2.725985 0.000000 6 C 4.974684 4.231859 2.732036 2.285018 1.395346 7 N 4.675972 3.759397 2.416196 1.335691 2.411366 8 C 3.026927 2.551662 1.398238 2.399016 1.393655 9 H 2.905156 2.786950 2.161225 3.393621 2.163157 10 H 1.011446 2.040423 3.340369 4.339933 5.348272 11 H 1.009339 2.081335 2.586224 3.633331 4.066980 12 O 2.277830 1.222247 2.393396 3.003614 4.728978 13 H 3.760246 2.688713 2.155791 1.087959 3.813785 14 H 6.039953 5.319048 3.820375 3.254599 2.160692 15 H 5.089104 4.709713 3.399001 3.811043 1.085941 6 7 8 9 10 6 C 0.000000 7 N 1.339954 0.000000 8 C 2.396156 2.803798 0.000000 9 H 3.392566 3.890885 1.087096 0.000000 10 H 5.952129 5.561004 4.020949 3.826411 0.000000 11 H 4.752686 4.605165 2.890036 2.751277 1.730214 12 O 4.982899 4.308856 3.554093 3.813282 2.494205 13 H 3.259873 2.067422 3.387923 4.299556 4.390357 14 H 1.088775 2.063721 3.390593 4.306580 7.021332 15 H 2.158791 3.381367 2.164967 2.513281 6.088474 11 12 13 14 15 11 H 0.000000 12 O 3.162991 0.000000 13 H 4.020746 2.820469 0.000000 14 H 5.759365 6.043703 4.124741 0.000000 15 H 4.726847 5.663559 4.898520 2.495540 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8642339 1.1811108 0.9831096 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.7257931435 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 off. 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-13362/138611/Gau-16077.chk" B after Tr= 0.002812 -0.033684 -0.006437 Rot= 0.999998 0.001878 0.000716 -0.000756 Ang= 0.25 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.982177418 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000498197 -0.004960675 0.000206339 2 6 -0.000096627 0.009764541 -0.001241882 3 6 -0.003914280 0.000562118 0.004643168 4 6 0.002495544 -0.002121979 -0.002826118 5 6 -0.000038890 -0.000085584 -0.000010918 6 6 0.000004844 0.000062784 0.000138857 7 7 -0.000146218 0.000001221 0.000013762 8 6 0.000411739 -0.000406191 -0.000539519 9 1 -0.000019754 -0.000015451 0.000019827 10 1 0.000074215 0.000003118 -0.000065390 11 1 0.000112106 -0.000403848 0.000032611 12 8 0.000497987 -0.002431304 -0.000280002 13 1 0.000109315 0.000037112 -0.000064399 14 1 0.000039774 -0.000027332 -0.000050042 15 1 -0.000027952 0.000021471 0.000023706 ------------------------------------------------------------------- Cartesian Forces: Max 0.009764541 RMS 0.002026709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005202702 RMS 0.001017253 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 48 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00760 0.01227 0.01769 0.01820 0.02057 Eigenvalues --- 0.02436 0.02805 0.03007 0.03533 0.03815 Eigenvalues --- 0.04117 0.11430 0.12297 0.12805 0.13667 Eigenvalues --- 0.15458 0.15884 0.19270 0.20680 0.22160 Eigenvalues --- 0.23918 0.24404 0.25818 0.29612 0.34254 Eigenvalues --- 0.34864 0.35055 0.35305 0.35565 0.42168 Eigenvalues --- 0.44126 0.44448 0.46487 0.47125 0.48913 Eigenvalues --- 0.51296 0.59458 0.896281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.50376044D-04 EMin= 7.59518152D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01624648 RMS(Int)= 0.00035152 Iteration 2 RMS(Cart)= 0.00037023 RMS(Int)= 0.00008166 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008166 Iteration 1 RMS(Cart)= 0.00000311 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59383 -0.00011 0.00000 -0.00215 -0.00215 2.59168 R2 1.91136 -0.00001 0.00000 -0.00022 -0.00022 1.91114 R3 1.90737 -0.00007 0.00000 -0.00042 -0.00042 1.90695 R4 2.84090 0.00015 0.00000 0.00208 0.00208 2.84298 R5 2.30971 0.00011 0.00000 -0.00038 -0.00038 2.30933 R6 2.64960 -0.00015 0.00000 -0.00063 -0.00062 2.64898 R7 2.64229 -0.00011 0.00000 -0.00069 -0.00068 2.64161 R8 2.52409 -0.00001 0.00000 0.00018 0.00018 2.52427 R9 2.05594 0.00007 0.00000 0.00028 0.00028 2.05623 R10 2.63682 0.00009 0.00000 0.00005 0.00004 2.63687 R11 2.63363 -0.00003 0.00000 0.00028 0.00028 2.63391 R12 2.05213 0.00000 0.00000 -0.00002 -0.00002 2.05211 R13 2.53215 0.00013 0.00000 0.00024 0.00023 2.53237 R14 2.05749 -0.00001 0.00000 -0.00001 -0.00001 2.05747 R15 2.05431 0.00003 0.00000 -0.00001 -0.00001 2.05430 A1 2.04031 -0.00008 0.00000 0.00565 0.00543 2.04575 A2 2.11273 0.00006 0.00000 0.00341 0.00320 2.11593 A3 2.05577 0.00013 0.00000 0.00489 0.00466 2.06043 A4 2.00195 -0.00046 0.00000 -0.00216 -0.00245 1.99950 A5 2.14079 0.00076 0.00000 0.00381 0.00353 2.14432 A6 2.13800 -0.00001 0.00000 0.00123 0.00095 2.13895 A7 2.07516 -0.00021 0.00000 0.00313 0.00302 2.07818 A8 2.14851 -0.00002 0.00000 -0.00301 -0.00312 2.14539 A9 2.05762 0.00034 0.00000 0.00138 0.00131 2.05893 A10 2.16213 -0.00025 0.00000 -0.00074 -0.00073 2.16140 A11 2.08400 0.00020 0.00000 0.00189 0.00189 2.08588 A12 2.03704 0.00005 0.00000 -0.00115 -0.00116 2.03589 A13 2.06719 -0.00006 0.00000 0.00011 0.00010 2.06730 A14 2.10159 0.00003 0.00000 -0.00001 -0.00001 2.10159 A15 2.11439 0.00003 0.00000 -0.00010 -0.00009 2.11430 A16 2.15815 0.00000 0.00000 -0.00005 -0.00007 2.15808 A17 2.10085 0.00001 0.00000 0.00018 0.00019 2.10103 A18 2.02418 -0.00001 0.00000 -0.00012 -0.00011 2.02407 A19 2.04728 0.00008 0.00000 0.00017 0.00017 2.04744 A20 2.07345 -0.00009 0.00000 -0.00060 -0.00059 2.07286 A21 2.09973 0.00006 0.00000 0.00020 0.00019 2.09992 A22 2.10977 0.00003 0.00000 0.00048 0.00047 2.11024 D1 2.98834 0.00216 0.00000 0.03108 0.03114 3.01948 D2 -0.07977 -0.00218 0.00000 -0.01203 -0.01201 -0.09178 D3 0.26043 0.00185 0.00000 -0.00700 -0.00702 0.25342 D4 -2.80767 -0.00249 0.00000 -0.05011 -0.05017 -2.85784 D5 -2.18166 -0.00520 0.00000 0.00000 0.00001 -2.18166 D6 0.89228 -0.00341 0.00000 0.02689 0.02690 0.91917 D7 0.88657 -0.00083 0.00000 0.04315 0.04313 0.92970 D8 -2.32267 0.00097 0.00000 0.07004 0.07002 -2.25265 D9 3.09629 0.00077 0.00000 0.01371 0.01376 3.11005 D10 -0.05143 0.00089 0.00000 0.01450 0.01454 -0.03689 D11 0.01881 -0.00092 0.00000 -0.01160 -0.01161 0.00720 D12 -3.12891 -0.00080 0.00000 -0.01081 -0.01084 -3.13975 D13 -3.11059 -0.00089 0.00000 -0.01647 -0.01643 -3.12702 D14 0.05433 -0.00105 0.00000 -0.02044 -0.02042 0.03391 D15 -0.03601 0.00087 0.00000 0.01024 0.01024 -0.02577 D16 3.12891 0.00071 0.00000 0.00626 0.00626 3.13517 D17 0.00636 0.00038 0.00000 0.00516 0.00516 0.01152 D18 -3.12926 0.00025 0.00000 0.00438 0.00440 -3.12486 D19 -0.00364 -0.00023 0.00000 -0.00332 -0.00333 -0.00696 D20 3.13360 0.00006 0.00000 -0.00039 -0.00040 3.13321 D21 3.14152 -0.00030 0.00000 -0.00343 -0.00343 3.13809 D22 -0.00443 -0.00001 0.00000 -0.00050 -0.00050 -0.00492 D23 0.02912 -0.00035 0.00000 -0.00341 -0.00340 0.02572 D24 -3.13594 -0.00019 0.00000 0.00059 0.00061 -3.13533 D25 -3.11607 -0.00027 0.00000 -0.00329 -0.00329 -3.11936 D26 0.00206 -0.00012 0.00000 0.00070 0.00071 0.00277 D27 -0.01422 0.00022 0.00000 0.00254 0.00253 -0.01169 D28 3.13155 -0.00006 0.00000 -0.00028 -0.00028 3.13127 Item Value Threshold Converged? Maximum Force 0.001521 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.091504 0.001800 NO RMS Displacement 0.016213 0.001200 NO Predicted change in Energy=-1.269761D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.706163 -0.140508 1.064578 2 6 0 0.584469 -0.025089 0.615303 3 6 0 1.622445 0.032389 1.702799 4 6 0 2.516947 1.111212 1.734252 5 6 0 2.695487 -0.774300 3.695243 6 6 0 3.534062 0.339038 3.629486 7 7 0 3.451378 1.275551 2.674550 8 6 0 1.709937 -0.921663 2.720735 9 1 0 1.031162 -1.770644 2.736933 10 1 0 -1.443440 -0.073421 0.375586 11 1 0 -0.941659 0.033972 2.030192 12 8 0 0.868927 0.058108 -0.570258 13 1 0 2.469888 1.869418 0.955222 14 1 0 4.309462 0.489380 4.378865 15 1 0 2.811275 -1.503444 4.491603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.371459 0.000000 3 C 2.420668 1.504442 0.000000 4 C 3.521889 2.505533 1.401778 0.000000 5 C 4.346644 3.808378 2.402499 2.726265 0.000000 6 C 4.978778 4.232965 2.731380 2.285320 1.395369 7 N 4.677861 3.761825 2.415522 1.335788 2.411447 8 C 3.031600 2.550170 1.397879 2.399374 1.393805 9 H 2.910741 2.783489 2.161013 3.393821 2.163570 10 H 1.011330 2.042600 3.342505 4.351321 5.351829 11 H 1.009115 2.081938 2.584922 3.634554 4.080997 12 O 2.278825 1.222045 2.394836 3.022543 4.714205 13 H 3.760194 2.694347 2.156781 1.088108 3.814165 14 H 6.044647 5.320212 3.819716 3.254806 2.160820 15 H 5.096515 4.708493 3.398460 3.811305 1.085932 6 7 8 9 10 6 C 0.000000 7 N 1.340073 0.000000 8 C 2.396378 2.804015 0.000000 9 H 3.392922 3.891098 1.087091 0.000000 10 H 5.961000 5.573527 4.020326 3.818400 0.000000 11 H 4.762656 4.610368 2.901905 2.765528 1.732350 12 O 4.981940 4.322037 3.535234 3.782614 2.501792 13 H 3.259788 2.066903 3.388907 4.300521 4.407351 14 H 1.088768 2.063750 3.390866 4.307076 7.031278 15 H 2.158798 3.381454 2.165038 2.513775 6.090087 11 12 13 14 15 11 H 0.000000 12 O 3.168777 0.000000 13 H 4.020333 2.858498 0.000000 14 H 5.770437 6.042938 4.124302 0.000000 15 H 4.744124 5.642127 4.898850 2.495721 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8648120 1.1769295 0.9850167 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.6424358001 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.64D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.003309 -0.012685 0.000482 Rot= 0.999997 0.002368 0.000460 0.001017 Ang= 0.30 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.982307620 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000298647 -0.003583913 -0.000068516 2 6 0.000577274 0.004181254 -0.000891612 3 6 -0.003235942 0.001416951 0.003069363 4 6 0.002369211 -0.001881216 -0.002110566 5 6 -0.000043062 -0.000008118 -0.000033225 6 6 0.000004772 0.000038566 -0.000028279 7 7 -0.000000205 -0.000021851 -0.000015096 8 6 0.000022281 -0.000037305 0.000004837 9 1 0.000022349 -0.000010778 0.000007281 10 1 -0.000024566 -0.000003175 -0.000011065 11 1 -0.000014202 -0.000004313 0.000010356 12 8 0.000044954 -0.000083847 0.000064162 13 1 -0.000010001 0.000013750 0.000006119 14 1 -0.000003517 -0.000011162 -0.000014046 15 1 -0.000007995 -0.000004842 0.000010287 ------------------------------------------------------------------- Cartesian Forces: Max 0.004181254 RMS 0.001220927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003870120 RMS 0.000711717 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 48 out of 73 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= -1.30D-04 DEPred=-1.27D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 6.4392D-01 3.4029D-01 Trust test= 1.03D+00 RLast= 1.13D-01 DXMaxT set to 3.83D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00755 0.01200 0.01768 0.01822 0.02046 Eigenvalues --- 0.02439 0.02805 0.03007 0.03534 0.03812 Eigenvalues --- 0.04089 0.11427 0.12299 0.12808 0.13665 Eigenvalues --- 0.15459 0.15884 0.19306 0.20695 0.22160 Eigenvalues --- 0.23940 0.24415 0.25832 0.29611 0.34277 Eigenvalues --- 0.34866 0.35055 0.35305 0.35569 0.42188 Eigenvalues --- 0.44140 0.44451 0.46489 0.47129 0.48915 Eigenvalues --- 0.51286 0.59461 0.896371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.06184068D-07 EMin= 7.55157809D-03 Quartic linear search produced a step of 0.04390. Iteration 1 RMS(Cart)= 0.00132214 RMS(Int)= 0.00000404 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000381 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000381 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59168 0.00003 -0.00009 0.00002 -0.00007 2.59161 R2 1.91114 0.00003 -0.00001 0.00004 0.00003 1.91117 R3 1.90695 0.00001 -0.00002 0.00001 -0.00001 1.90694 R4 2.84298 0.00002 0.00009 0.00004 0.00014 2.84312 R5 2.30933 -0.00006 -0.00002 -0.00006 -0.00008 2.30925 R6 2.64898 0.00000 -0.00003 -0.00002 -0.00005 2.64893 R7 2.64161 0.00000 -0.00003 0.00007 0.00004 2.64165 R8 2.52427 -0.00003 0.00001 -0.00004 -0.00004 2.52424 R9 2.05623 0.00000 0.00001 0.00001 0.00002 2.05625 R10 2.63687 0.00003 0.00000 0.00002 0.00002 2.63689 R11 2.63391 -0.00006 0.00001 -0.00013 -0.00011 2.63380 R12 2.05211 0.00001 0.00000 0.00004 0.00003 2.05215 R13 2.53237 -0.00001 0.00001 -0.00005 -0.00004 2.53233 R14 2.05747 -0.00001 0.00000 -0.00004 -0.00004 2.05743 R15 2.05430 -0.00001 0.00000 -0.00003 -0.00003 2.05428 A1 2.04575 0.00000 0.00024 -0.00001 0.00021 2.04596 A2 2.11593 0.00002 0.00014 0.00015 0.00028 2.11621 A3 2.06043 -0.00001 0.00020 -0.00008 0.00011 2.06055 A4 1.99950 0.00008 -0.00011 0.00030 0.00018 1.99968 A5 2.14432 0.00010 0.00015 0.00007 0.00022 2.14453 A6 2.13895 -0.00012 0.00004 -0.00038 -0.00035 2.13860 A7 2.07818 0.00004 0.00013 0.00037 0.00050 2.07868 A8 2.14539 -0.00005 -0.00014 -0.00036 -0.00050 2.14489 A9 2.05893 0.00006 0.00006 0.00003 0.00008 2.05901 A10 2.16140 -0.00003 -0.00003 -0.00001 -0.00004 2.16136 A11 2.08588 0.00002 0.00008 0.00003 0.00011 2.08600 A12 2.03589 0.00001 -0.00005 -0.00002 -0.00007 2.03582 A13 2.06730 0.00000 0.00000 -0.00001 0.00000 2.06730 A14 2.10159 0.00001 0.00000 0.00005 0.00005 2.10164 A15 2.11430 -0.00001 0.00000 -0.00004 -0.00005 2.11425 A16 2.15808 0.00002 0.00000 0.00005 0.00005 2.15813 A17 2.10103 -0.00002 0.00001 -0.00008 -0.00008 2.10096 A18 2.02407 0.00000 0.00000 0.00003 0.00003 2.02410 A19 2.04744 -0.00001 0.00001 -0.00003 -0.00002 2.04743 A20 2.07286 -0.00003 -0.00003 -0.00002 -0.00005 2.07281 A21 2.09992 0.00004 0.00001 0.00011 0.00012 2.10004 A22 2.11024 -0.00001 0.00002 -0.00009 -0.00007 2.11017 D1 3.01948 0.00109 0.00137 0.00031 0.00168 3.02115 D2 -0.09178 -0.00108 -0.00053 0.00048 -0.00005 -0.09183 D3 0.25342 0.00108 -0.00031 0.00015 -0.00016 0.25326 D4 -2.85784 -0.00109 -0.00220 0.00032 -0.00188 -2.85972 D5 -2.18166 -0.00387 0.00000 0.00000 0.00000 -2.18166 D6 0.91917 -0.00248 0.00118 0.00130 0.00248 0.92165 D7 0.92970 -0.00171 0.00189 -0.00017 0.00173 0.93143 D8 -2.25265 -0.00031 0.00307 0.00113 0.00420 -2.24845 D9 3.11005 0.00067 0.00060 0.00119 0.00180 3.11185 D10 -0.03689 0.00076 0.00064 0.00152 0.00216 -0.03473 D11 0.00720 -0.00065 -0.00051 -0.00003 -0.00054 0.00666 D12 -3.13975 -0.00056 -0.00048 0.00030 -0.00018 -3.13992 D13 -3.12702 -0.00075 -0.00072 -0.00089 -0.00161 -3.12863 D14 0.03391 -0.00082 -0.00090 -0.00072 -0.00162 0.03229 D15 -0.02577 0.00063 0.00045 0.00040 0.00085 -0.02491 D16 3.13517 0.00056 0.00027 0.00057 0.00084 3.13601 D17 0.01152 0.00026 0.00023 -0.00022 0.00001 0.01153 D18 -3.12486 0.00017 0.00019 -0.00054 -0.00034 -3.12520 D19 -0.00696 -0.00015 -0.00015 0.00029 0.00014 -0.00682 D20 3.13321 0.00004 -0.00002 0.00037 0.00035 3.13356 D21 3.13809 -0.00023 -0.00015 -0.00002 -0.00017 3.13792 D22 -0.00492 -0.00005 -0.00002 0.00006 0.00004 -0.00488 D23 0.02572 -0.00026 -0.00015 -0.00052 -0.00067 0.02505 D24 -3.13533 -0.00019 0.00003 -0.00069 -0.00066 -3.13599 D25 -3.11936 -0.00018 -0.00014 -0.00021 -0.00036 -3.11972 D26 0.00277 -0.00011 0.00003 -0.00038 -0.00035 0.00243 D27 -0.01169 0.00016 0.00011 0.00008 0.00019 -0.01149 D28 3.13127 -0.00002 -0.00001 0.00001 -0.00001 3.13127 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.005864 0.001800 NO RMS Displacement 0.001322 0.001200 NO Predicted change in Energy=-3.993019D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.706644 -0.139757 1.064189 2 6 0 0.584279 -0.025044 0.615687 3 6 0 1.621754 0.033548 1.703701 4 6 0 2.516682 1.111991 1.734936 5 6 0 2.695740 -0.774410 3.695039 6 6 0 3.534575 0.338748 3.629260 7 7 0 3.451726 1.275621 2.674721 8 6 0 1.709844 -0.921274 2.720891 9 1 0 1.031302 -1.770426 2.736833 10 1 0 -1.443536 -0.074869 0.374548 11 1 0 -0.943034 0.035673 2.029409 12 8 0 0.869941 0.055005 -0.569761 13 1 0 2.469311 1.870703 0.956401 14 1 0 4.310455 0.488465 4.378235 15 1 0 2.811782 -1.503976 4.491000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.371421 0.000000 3 C 2.420836 1.504513 0.000000 4 C 3.522301 2.505942 1.401752 0.000000 5 C 4.347456 3.808179 2.402430 2.726274 0.000000 6 C 4.979608 4.232991 2.731265 2.285274 1.395382 7 N 4.678584 3.762127 2.415455 1.335769 2.411470 8 C 3.032300 2.549903 1.397899 2.399429 1.393745 9 H 2.911577 2.783065 2.161092 3.393888 2.163460 10 H 1.011347 2.042710 3.342813 4.352311 5.352440 11 H 1.009111 2.082062 2.585387 3.635218 4.083042 12 O 2.278891 1.222005 2.394642 3.023343 4.712747 13 H 3.760353 2.695049 2.156837 1.088120 3.814188 14 H 6.045564 5.320230 3.819581 3.254756 2.160767 15 H 5.097397 4.708191 3.398410 3.811333 1.085950 6 7 8 9 10 6 C 0.000000 7 N 1.340052 0.000000 8 C 2.396337 2.804038 0.000000 9 H 3.392848 3.891107 1.087076 0.000000 10 H 5.962031 5.574783 4.020638 3.818394 0.000000 11 H 4.764489 4.611704 2.903731 2.767751 1.732421 12 O 4.981221 4.322289 3.533687 3.780449 2.502151 13 H 3.259732 2.066854 3.389004 4.300655 4.408421 14 H 1.088746 2.063732 3.390771 4.306928 7.032443 15 H 2.158855 3.381502 2.164970 2.513604 6.090587 11 12 13 14 15 11 H 0.000000 12 O 3.169059 0.000000 13 H 4.020296 2.860754 0.000000 14 H 5.772447 6.042159 4.124238 0.000000 15 H 4.746429 5.640254 4.898891 2.495708 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8648367 1.1766811 0.9851310 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.6375708061 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.64D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.000278 -0.000956 0.000204 Rot= 1.000000 0.000173 0.000026 0.000075 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.982308039 A.U. after 8 cycles NFock= 8 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000287759 -0.003533855 -0.000092398 2 6 0.000631974 0.004034296 -0.000821048 3 6 -0.003221985 0.001344407 0.003002484 4 6 0.002302048 -0.001846483 -0.002094430 5 6 0.000000122 -0.000010903 -0.000008759 6 6 0.000007421 0.000014627 -0.000010021 7 7 0.000003043 -0.000010016 0.000001943 8 6 -0.000007737 0.000007485 0.000005837 9 1 0.000000478 -0.000003098 0.000002826 10 1 -0.000010527 -0.000000351 0.000001268 11 1 -0.000001542 0.000005691 0.000010574 12 8 0.000002719 -0.000003499 0.000004124 13 1 -0.000000526 -0.000003149 -0.000002828 14 1 0.000006851 -0.000001422 -0.000002952 15 1 -0.000000097 0.000006271 0.000003379 ------------------------------------------------------------------- Cartesian Forces: Max 0.004034296 RMS 0.001194700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003809806 RMS 0.000700233 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 48 out of 73 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= -4.19D-07 DEPred=-3.99D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 7.10D-03 DXMaxT set to 3.83D-01 ITU= 0 1 0 Eigenvalues --- 0.00750 0.01161 0.01767 0.01817 0.02041 Eigenvalues --- 0.02441 0.02801 0.03002 0.03534 0.03818 Eigenvalues --- 0.04154 0.11426 0.12305 0.12803 0.13656 Eigenvalues --- 0.15458 0.15886 0.19171 0.20751 0.22065 Eigenvalues --- 0.23816 0.24395 0.25770 0.29582 0.34317 Eigenvalues --- 0.34883 0.35070 0.35307 0.35572 0.42184 Eigenvalues --- 0.44065 0.44463 0.46471 0.47064 0.48889 Eigenvalues --- 0.51354 0.59378 0.896231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.01097146D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07203 -0.07203 Iteration 1 RMS(Cart)= 0.00016950 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59161 0.00000 -0.00001 -0.00001 -0.00002 2.59159 R2 1.91117 0.00001 0.00000 0.00001 0.00001 1.91118 R3 1.90694 0.00001 0.00000 0.00001 0.00001 1.90696 R4 2.84312 0.00000 0.00001 0.00000 0.00001 2.84313 R5 2.30925 0.00000 -0.00001 0.00001 0.00000 2.30926 R6 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R7 2.64165 -0.00001 0.00000 0.00000 0.00000 2.64165 R8 2.52424 0.00000 0.00000 0.00001 0.00001 2.52424 R9 2.05625 0.00000 0.00000 -0.00001 0.00000 2.05625 R10 2.63689 0.00002 0.00000 0.00002 0.00002 2.63691 R11 2.63380 0.00000 -0.00001 0.00001 0.00000 2.63379 R12 2.05215 0.00000 0.00000 0.00000 0.00000 2.05215 R13 2.53233 0.00000 0.00000 -0.00002 -0.00002 2.53231 R14 2.05743 0.00000 0.00000 0.00001 0.00001 2.05744 R15 2.05428 0.00000 0.00000 0.00001 0.00001 2.05428 A1 2.04596 0.00000 0.00002 0.00003 0.00004 2.04600 A2 2.11621 0.00000 0.00002 -0.00001 0.00001 2.11622 A3 2.06055 0.00000 0.00001 0.00000 0.00001 2.06056 A4 1.99968 0.00004 0.00001 0.00007 0.00009 1.99977 A5 2.14453 0.00005 0.00002 -0.00001 0.00000 2.14454 A6 2.13860 -0.00004 -0.00003 -0.00006 -0.00009 2.13851 A7 2.07868 0.00000 0.00004 0.00000 0.00003 2.07871 A8 2.14489 0.00000 -0.00004 0.00001 -0.00002 2.14486 A9 2.05901 0.00004 0.00001 -0.00001 0.00000 2.05901 A10 2.16136 -0.00002 0.00000 0.00001 0.00000 2.16136 A11 2.08600 0.00001 0.00001 -0.00001 0.00000 2.08600 A12 2.03582 0.00001 0.00000 0.00000 0.00000 2.03581 A13 2.06730 0.00000 0.00000 0.00001 0.00001 2.06731 A14 2.10164 0.00000 0.00000 -0.00002 -0.00002 2.10162 A15 2.11425 0.00000 0.00000 0.00001 0.00001 2.11426 A16 2.15813 0.00001 0.00000 -0.00002 -0.00001 2.15811 A17 2.10096 0.00000 -0.00001 0.00000 0.00000 2.10095 A18 2.02410 0.00000 0.00000 0.00002 0.00002 2.02412 A19 2.04743 0.00000 0.00000 0.00001 0.00001 2.04743 A20 2.07281 -0.00002 0.00000 0.00000 -0.00001 2.07281 A21 2.10004 0.00002 0.00001 0.00001 0.00002 2.10006 A22 2.11017 0.00001 -0.00001 -0.00001 -0.00001 2.11015 D1 3.02115 0.00105 0.00012 0.00005 0.00017 3.02132 D2 -0.09183 -0.00104 0.00000 0.00010 0.00010 -0.09173 D3 0.25326 0.00105 -0.00001 -0.00002 -0.00003 0.25322 D4 -2.85972 -0.00104 -0.00014 0.00003 -0.00010 -2.85982 D5 -2.18166 -0.00381 0.00000 0.00000 0.00000 -2.18166 D6 0.92165 -0.00245 0.00018 0.00002 0.00020 0.92185 D7 0.93143 -0.00173 0.00012 -0.00006 0.00007 0.93150 D8 -2.24845 -0.00037 0.00030 -0.00004 0.00027 -2.24818 D9 3.11185 0.00065 0.00013 0.00010 0.00023 3.11208 D10 -0.03473 0.00073 0.00016 0.00009 0.00024 -0.03448 D11 0.00666 -0.00064 -0.00004 0.00008 0.00004 0.00670 D12 -3.13992 -0.00056 -0.00001 0.00007 0.00006 -3.13987 D13 -3.12863 -0.00074 -0.00012 -0.00014 -0.00025 -3.12888 D14 0.03229 -0.00080 -0.00012 -0.00001 -0.00013 0.03217 D15 -0.02491 0.00061 0.00006 -0.00011 -0.00005 -0.02497 D16 3.13601 0.00054 0.00006 0.00001 0.00007 3.13608 D17 0.01153 0.00025 0.00000 0.00000 0.00000 0.01153 D18 -3.12520 0.00018 -0.00002 0.00001 -0.00002 -3.12522 D19 -0.00682 -0.00015 0.00001 0.00000 0.00001 -0.00681 D20 3.13356 0.00003 0.00003 0.00000 0.00003 3.13358 D21 3.13792 -0.00022 -0.00001 0.00010 0.00009 3.13801 D22 -0.00488 -0.00004 0.00000 0.00010 0.00010 -0.00478 D23 0.02505 -0.00024 -0.00005 0.00008 0.00003 0.02508 D24 -3.13599 -0.00017 -0.00005 -0.00005 -0.00009 -3.13609 D25 -3.11972 -0.00017 -0.00003 -0.00002 -0.00005 -3.11977 D26 0.00243 -0.00010 -0.00002 -0.00015 -0.00017 0.00225 D27 -0.01149 0.00015 0.00001 -0.00004 -0.00002 -0.01152 D28 3.13127 -0.00002 0.00000 -0.00004 -0.00004 3.13122 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000437 0.001800 YES RMS Displacement 0.000169 0.001200 YES Predicted change in Energy=-2.378416D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3714 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0113 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0091 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5045 -DE/DX = 0.0 ! ! R5 R(2,12) 1.222 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4018 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3979 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3358 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0881 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3954 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3937 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3401 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0887 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0871 -DE/DX = 0.0 ! ! A1 A(2,1,10) 117.2249 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.2501 -DE/DX = 0.0 ! ! A3 A(10,1,11) 118.0606 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.5732 -DE/DX = 0.0 ! ! A5 A(1,2,12) 122.8727 -DE/DX = 0.0001 ! ! A6 A(3,2,12) 122.5329 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.0993 -DE/DX = 0.0 ! ! A8 A(2,3,8) 122.8929 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.9729 -DE/DX = 0.0 ! ! A10 A(3,4,7) 123.8368 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.5188 -DE/DX = 0.0 ! ! A12 A(7,4,13) 116.6438 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.4473 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.4149 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.1376 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.6516 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.3761 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.9723 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.3088 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.7633 -DE/DX = 0.0 ! ! A21 A(3,8,9) 120.3237 -DE/DX = 0.0 ! ! A22 A(5,8,9) 120.9036 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 173.0992 -DE/DX = 0.001 ! ! D2 D(10,1,2,12) -5.2612 -DE/DX = -0.001 ! ! D3 D(11,1,2,3) 14.5106 -DE/DX = 0.001 ! ! D4 D(11,1,2,12) -163.8499 -DE/DX = -0.001 ! ! D5 D(1,2,3,4) -124.9999 -DE/DX = -0.0038 ! ! D6 D(1,2,3,8) 52.8067 -DE/DX = -0.0025 ! ! D7 D(12,2,3,4) 53.3668 -DE/DX = -0.0017 ! ! D8 D(12,2,3,8) -128.8266 -DE/DX = -0.0004 ! ! D9 D(2,3,4,7) 178.296 -DE/DX = 0.0007 ! ! D10 D(2,3,4,13) -1.9897 -DE/DX = 0.0007 ! ! D11 D(8,3,4,7) 0.3815 -DE/DX = -0.0006 ! ! D12 D(8,3,4,13) -179.9042 -DE/DX = -0.0006 ! ! D13 D(2,3,8,5) -179.2573 -DE/DX = -0.0007 ! ! D14 D(2,3,8,9) 1.8503 -DE/DX = -0.0008 ! ! D15 D(4,3,8,5) -1.4274 -DE/DX = 0.0006 ! ! D16 D(4,3,8,9) 179.6802 -DE/DX = 0.0005 ! ! D17 D(3,4,7,6) 0.6609 -DE/DX = 0.0003 ! ! D18 D(13,4,7,6) -179.061 -DE/DX = 0.0002 ! ! D19 D(8,5,6,7) -0.3908 -DE/DX = -0.0002 ! ! D20 D(8,5,6,14) 179.5397 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) 179.7896 -DE/DX = -0.0002 ! ! D22 D(15,5,6,14) -0.2799 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) 1.4352 -DE/DX = -0.0002 ! ! D24 D(6,5,8,9) -179.6791 -DE/DX = -0.0002 ! ! D25 D(15,5,8,3) -178.7466 -DE/DX = -0.0002 ! ! D26 D(15,5,8,9) 0.1391 -DE/DX = -0.0001 ! ! D27 D(5,6,7,4) -0.6584 -DE/DX = 0.0002 ! ! D28 D(14,6,7,4) 179.4083 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01503162 RMS(Int)= 0.00798753 Iteration 2 RMS(Cart)= 0.00018384 RMS(Int)= 0.00798673 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00798673 Iteration 1 RMS(Cart)= 0.00819832 RMS(Int)= 0.00434768 Iteration 2 RMS(Cart)= 0.00446839 RMS(Int)= 0.00485647 Iteration 3 RMS(Cart)= 0.00243350 RMS(Int)= 0.00548420 Iteration 4 RMS(Cart)= 0.00132467 RMS(Int)= 0.00589717 Iteration 5 RMS(Cart)= 0.00072089 RMS(Int)= 0.00613839 Iteration 6 RMS(Cart)= 0.00039225 RMS(Int)= 0.00627389 Iteration 7 RMS(Cart)= 0.00021342 RMS(Int)= 0.00634879 Iteration 8 RMS(Cart)= 0.00011611 RMS(Int)= 0.00638987 Iteration 9 RMS(Cart)= 0.00006317 RMS(Int)= 0.00641231 Iteration 10 RMS(Cart)= 0.00003437 RMS(Int)= 0.00642455 Iteration 11 RMS(Cart)= 0.00001870 RMS(Int)= 0.00643122 Iteration 12 RMS(Cart)= 0.00001017 RMS(Int)= 0.00643485 Iteration 13 RMS(Cart)= 0.00000553 RMS(Int)= 0.00643682 Iteration 14 RMS(Cart)= 0.00000301 RMS(Int)= 0.00643790 Iteration 15 RMS(Cart)= 0.00000164 RMS(Int)= 0.00643848 Iteration 16 RMS(Cart)= 0.00000089 RMS(Int)= 0.00643880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.704301 -0.106905 1.067547 2 6 0 0.588114 -0.059700 0.610811 3 6 0 1.631145 0.005996 1.693105 4 6 0 2.498603 1.106415 1.738101 5 6 0 2.705258 -0.781831 3.693118 6 6 0 3.523107 0.347078 3.634395 7 7 0 3.425070 1.285924 2.683470 8 6 0 1.727793 -0.945249 2.713107 9 1 0 1.063183 -1.805427 2.725702 10 1 0 -1.441384 -0.022496 0.380194 11 1 0 -0.927238 0.098115 2.030187 12 8 0 0.867091 0.008256 -0.576990 13 1 0 2.436679 1.869502 0.964870 14 1 0 4.291467 0.510265 4.388314 15 1 0 2.829588 -1.509944 4.489160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.371558 0.000000 3 C 2.420408 1.504523 0.000000 4 C 3.490041 2.506108 1.401938 0.000000 5 C 4.355943 3.808462 2.403007 2.725852 0.000000 6 C 4.966466 4.233404 2.732117 2.285198 1.395263 7 N 4.647890 3.762305 2.416031 1.335771 2.411043 8 C 3.053812 2.550042 1.398075 2.398773 1.393759 9 H 2.959469 2.783167 2.161039 3.393318 2.163342 10 H 1.011370 2.042898 3.341404 4.317621 5.361594 11 H 1.009164 2.082265 2.582137 3.583067 4.090802 12 O 2.277506 1.222013 2.395227 3.037669 4.715603 13 H 3.712477 2.695250 2.156819 1.088128 3.813796 14 H 6.030430 5.320641 3.820439 3.254748 2.160757 15 H 5.115108 4.708397 3.398862 3.810933 1.085951 6 7 8 9 10 6 C 0.000000 7 N 1.339889 0.000000 8 C 2.396254 2.803526 0.000000 9 H 3.392672 3.890597 1.087093 0.000000 10 H 5.947485 5.540705 4.041985 3.866925 0.000000 11 H 4.737197 4.558536 2.933288 2.840597 1.732447 12 O 4.990489 4.336622 3.531956 3.773018 2.499240 13 H 3.259519 2.066656 3.388463 4.300247 4.354409 14 H 1.088762 2.063683 3.390762 4.306800 7.015300 15 H 2.158731 3.381123 2.164993 2.513420 6.110426 11 12 13 14 15 11 H 0.000000 12 O 3.166238 0.000000 13 H 3.948246 2.881870 0.000000 14 H 5.741560 6.052488 4.124044 0.000000 15 H 4.769291 5.641116 4.898536 2.495698 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8642713 1.1712041 0.9901666 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.6174416170 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.64D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.001448 -0.033577 -0.005170 Rot= 0.999998 0.001862 0.000618 -0.000740 Ang= 0.24 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.981435036 A.U. after 13 cycles NFock= 13 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000319759 -0.005054935 0.000441712 2 6 0.000362167 0.010037497 -0.001857545 3 6 -0.004229431 0.000446866 0.004980989 4 6 0.002594766 -0.002080684 -0.002906492 5 6 -0.000036779 -0.000101155 -0.000009046 6 6 -0.000003420 0.000064747 0.000133930 7 7 -0.000123397 -0.000016287 0.000002369 8 6 0.000451970 -0.000380027 -0.000546823 9 1 0.000004676 -0.000021202 0.000026415 10 1 0.000072755 0.000007057 -0.000064584 11 1 0.000068615 -0.000415827 0.000051848 12 8 0.000405622 -0.002526195 -0.000171027 13 1 0.000107214 0.000038117 -0.000064470 14 1 0.000038920 -0.000025424 -0.000047342 15 1 -0.000033437 0.000027452 0.000030068 ------------------------------------------------------------------- Cartesian Forces: Max 0.010037497 RMS 0.002108597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005310448 RMS 0.001037618 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 49 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00751 0.01162 0.01767 0.01817 0.02042 Eigenvalues --- 0.02441 0.02801 0.03003 0.03534 0.03818 Eigenvalues --- 0.04158 0.11425 0.12304 0.12802 0.13656 Eigenvalues --- 0.15458 0.15886 0.19153 0.20737 0.22068 Eigenvalues --- 0.23786 0.24389 0.25769 0.29583 0.34299 Eigenvalues --- 0.34880 0.35070 0.35307 0.35570 0.42168 Eigenvalues --- 0.44058 0.44459 0.46469 0.47064 0.48889 Eigenvalues --- 0.51360 0.59377 0.896241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.70000544D-04 EMin= 7.50595455D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01866972 RMS(Int)= 0.00041063 Iteration 2 RMS(Cart)= 0.00043901 RMS(Int)= 0.00009316 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00009316 Iteration 1 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000234 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000265 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59187 -0.00011 0.00000 -0.00240 -0.00240 2.58947 R2 1.91121 -0.00001 0.00000 -0.00002 -0.00002 1.91119 R3 1.90704 -0.00005 0.00000 -0.00018 -0.00018 1.90686 R4 2.84314 0.00021 0.00000 0.00236 0.00236 2.84550 R5 2.30927 0.00012 0.00000 -0.00037 -0.00037 2.30890 R6 2.64928 -0.00015 0.00000 -0.00059 -0.00057 2.64871 R7 2.64198 -0.00010 0.00000 -0.00061 -0.00059 2.64139 R8 2.52424 0.00000 0.00000 0.00024 0.00024 2.52448 R9 2.05626 0.00007 0.00000 0.00025 0.00025 2.05651 R10 2.63667 0.00009 0.00000 0.00036 0.00034 2.63701 R11 2.63382 -0.00004 0.00000 0.00016 0.00016 2.63398 R12 2.05215 0.00000 0.00000 -0.00004 -0.00004 2.05211 R13 2.53202 0.00012 0.00000 -0.00018 -0.00020 2.53183 R14 2.05746 -0.00001 0.00000 0.00011 0.00011 2.05757 R15 2.05431 0.00001 0.00000 0.00008 0.00008 2.05439 A1 2.04604 -0.00010 0.00000 0.00573 0.00547 2.05151 A2 2.11627 0.00009 0.00000 0.00340 0.00315 2.11942 A3 2.06047 0.00011 0.00000 0.00444 0.00418 2.06465 A4 1.99897 -0.00038 0.00000 -0.00047 -0.00078 1.99820 A5 2.14208 0.00074 0.00000 0.00354 0.00324 2.14532 A6 2.13948 -0.00005 0.00000 0.00005 -0.00026 2.13922 A7 2.07867 -0.00028 0.00000 0.00366 0.00351 2.08218 A8 2.14485 0.00006 0.00000 -0.00298 -0.00314 2.14171 A9 2.05768 0.00032 0.00000 0.00110 0.00102 2.05869 A10 2.16199 -0.00024 0.00000 -0.00056 -0.00053 2.16146 A11 2.08568 0.00020 0.00000 0.00181 0.00180 2.08748 A12 2.03549 0.00004 0.00000 -0.00125 -0.00126 2.03423 A13 2.06730 -0.00006 0.00000 0.00027 0.00026 2.06757 A14 2.10161 0.00003 0.00000 -0.00023 -0.00023 2.10137 A15 2.11427 0.00003 0.00000 -0.00004 -0.00004 2.11423 A16 2.15785 0.00001 0.00000 -0.00029 -0.00031 2.15754 A17 2.10110 0.00001 0.00000 0.00010 0.00010 2.10120 A18 2.02423 -0.00001 0.00000 0.00021 0.00022 2.02445 A19 2.04751 0.00008 0.00000 0.00030 0.00030 2.04781 A20 2.07339 -0.00008 0.00000 -0.00054 -0.00051 2.07288 A21 2.09967 0.00008 0.00000 0.00059 0.00057 2.10024 A22 2.10992 0.00001 0.00000 -0.00001 -0.00003 2.10990 D1 2.99741 0.00220 0.00000 0.03364 0.03371 3.03112 D2 -0.06785 -0.00223 0.00000 -0.01124 -0.01123 -0.07908 D3 0.22935 0.00189 0.00000 -0.00759 -0.00760 0.22175 D4 -2.83590 -0.00254 0.00000 -0.05247 -0.05254 -2.88845 D5 -2.09440 -0.00531 0.00000 0.00000 0.00000 -2.09439 D6 0.97811 -0.00346 0.00000 0.03106 0.03106 1.00917 D7 0.97098 -0.00085 0.00000 0.04498 0.04495 1.01593 D8 -2.23969 0.00100 0.00000 0.07603 0.07600 -2.16369 D9 3.09724 0.00081 0.00000 0.01831 0.01838 3.11561 D10 -0.05116 0.00093 0.00000 0.01924 0.01929 -0.03187 D11 0.02128 -0.00094 0.00000 -0.01102 -0.01104 0.01024 D12 -3.12712 -0.00082 0.00000 -0.01010 -0.01012 -3.13724 D13 -3.11215 -0.00092 0.00000 -0.02095 -0.02090 -3.13305 D14 0.05058 -0.00107 0.00000 -0.02276 -0.02273 0.02785 D15 -0.03886 0.00089 0.00000 0.00985 0.00985 -0.02900 D16 3.12387 0.00074 0.00000 0.00804 0.00803 3.13190 D17 0.00572 0.00038 0.00000 0.00482 0.00483 0.01054 D18 -3.12925 0.00026 0.00000 0.00391 0.00393 -3.12533 D19 -0.00338 -0.00023 0.00000 -0.00308 -0.00309 -0.00647 D20 3.13295 0.00006 0.00000 0.00023 0.00022 3.13317 D21 -3.14004 -0.00031 0.00000 -0.00211 -0.00211 3.14104 D22 -0.00372 -0.00001 0.00000 0.00120 0.00121 -0.00251 D23 0.03072 -0.00036 0.00000 -0.00339 -0.00338 0.02734 D24 -3.13214 -0.00021 0.00000 -0.00155 -0.00153 -3.13368 D25 -3.11584 -0.00028 0.00000 -0.00437 -0.00437 -3.12021 D26 0.00448 -0.00013 0.00000 -0.00253 -0.00252 0.00196 D27 -0.01498 0.00023 0.00000 0.00246 0.00245 -0.01252 D28 3.13167 -0.00006 0.00000 -0.00072 -0.00073 3.13094 Item Value Threshold Converged? Maximum Force 0.001550 0.000450 NO RMS Force 0.000357 0.000300 NO Maximum Displacement 0.099805 0.001800 NO RMS Displacement 0.018603 0.001200 NO Predicted change in Energy=-1.372599D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.708858 -0.090421 1.062130 2 6 0 0.585570 -0.052567 0.614121 3 6 0 1.621491 0.021471 1.704415 4 6 0 2.494310 1.117311 1.748041 5 6 0 2.710501 -0.785295 3.688079 6 6 0 3.528253 0.344133 3.633861 7 7 0 3.426353 1.289065 2.689539 8 6 0 1.726730 -0.940569 2.712949 9 1 0 1.063117 -1.801619 2.721809 10 1 0 -1.444844 -0.041537 0.370187 11 1 0 -0.939916 0.118978 2.021808 12 8 0 0.877615 -0.044559 -0.572254 13 1 0 2.433017 1.884383 0.978525 14 1 0 4.301553 0.500801 4.384187 15 1 0 2.839285 -1.519575 4.477693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.370288 0.000000 3 C 2.419830 1.505774 0.000000 4 C 3.491329 2.509517 1.401635 0.000000 5 C 4.366975 3.808075 2.402444 2.725876 0.000000 6 C 4.975515 4.235042 2.731779 2.285424 1.395445 7 N 4.653107 3.765286 2.415530 1.335897 2.410912 8 C 3.062686 2.548700 1.397762 2.398979 1.393841 9 H 2.970290 2.780212 2.161141 3.393626 2.163439 10 H 1.011360 2.045044 3.344629 4.331090 5.369215 11 H 1.009068 2.082815 2.582839 3.586855 4.113358 12 O 2.278204 1.221819 2.396025 3.057354 4.696659 13 H 3.711903 2.701412 2.157760 1.088260 3.813904 14 H 6.040681 5.322419 3.820166 3.255070 2.161031 15 H 5.128145 4.707285 3.398370 3.810929 1.085929 6 7 8 9 10 6 C 0.000000 7 N 1.339785 0.000000 8 C 2.396670 2.803664 0.000000 9 H 3.393080 3.890791 1.087138 0.000000 10 H 5.960873 5.556838 4.044215 3.862367 0.000000 11 H 4.755413 4.569384 2.951494 2.861964 1.734523 12 O 4.986820 4.349012 3.509472 3.737984 2.506396 13 H 3.259251 2.066080 3.389310 4.301427 4.372305 14 H 1.088819 2.063776 3.391209 4.307216 7.030462 15 H 2.158735 3.380918 2.165028 2.513454 6.116368 11 12 13 14 15 11 H 0.000000 12 O 3.171644 0.000000 13 H 3.947376 2.923185 0.000000 14 H 5.761911 6.048726 4.123622 0.000000 15 H 4.795684 5.614783 4.898587 2.495774 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8658862 1.1661838 0.9920749 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.5070530311 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 off. 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-13362/138611/Gau-16077.chk" B after Tr= 0.003491 -0.013899 0.001710 Rot= 0.999996 0.002609 0.000467 0.001155 Ang= 0.33 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.981575892 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000068909 -0.003568295 0.000315688 2 6 0.000906962 0.004296436 -0.001295416 3 6 -0.003424974 0.001323718 0.003306774 4 6 0.002355477 -0.001819560 -0.002177299 5 6 -0.000041451 0.000138426 0.000094444 6 6 -0.000071620 -0.000161662 0.000050371 7 7 0.000022035 0.000092117 -0.000105810 8 6 0.000107170 -0.000167274 -0.000101192 9 1 -0.000003945 0.000055215 0.000016894 10 1 0.000070420 0.000005230 0.000025446 11 1 0.000001242 -0.000044778 -0.000058247 12 8 0.000027721 -0.000122198 -0.000006568 13 1 0.000010481 0.000014021 -0.000010106 14 1 -0.000039357 0.000003965 -0.000037717 15 1 0.000010930 -0.000045360 -0.000017262 ------------------------------------------------------------------- Cartesian Forces: Max 0.004296436 RMS 0.001264769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003870794 RMS 0.000713185 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 49 out of 73 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= -1.41D-04 DEPred=-1.37D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 6.4392D-01 3.6867D-01 Trust test= 1.03D+00 RLast= 1.23D-01 DXMaxT set to 3.83D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00745 0.01163 0.01766 0.01808 0.02029 Eigenvalues --- 0.02444 0.02803 0.03017 0.03538 0.03811 Eigenvalues --- 0.04063 0.11421 0.12308 0.12802 0.13656 Eigenvalues --- 0.15459 0.15886 0.19166 0.20726 0.22061 Eigenvalues --- 0.23844 0.24389 0.25749 0.29588 0.34300 Eigenvalues --- 0.34878 0.35070 0.35307 0.35570 0.42183 Eigenvalues --- 0.44064 0.44462 0.46470 0.47061 0.48886 Eigenvalues --- 0.51346 0.59376 0.896201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.45234164D-07 EMin= 7.45011564D-03 Quartic linear search produced a step of 0.04705. Iteration 1 RMS(Cart)= 0.00103532 RMS(Int)= 0.00000475 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000466 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000466 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58947 0.00005 -0.00011 0.00015 0.00004 2.58951 R2 1.91119 -0.00007 0.00000 -0.00012 -0.00012 1.91108 R3 1.90686 -0.00007 -0.00001 -0.00017 -0.00017 1.90669 R4 2.84550 -0.00003 0.00011 0.00001 0.00013 2.84563 R5 2.30890 0.00001 -0.00002 -0.00002 -0.00004 2.30886 R6 2.64871 -0.00004 -0.00003 -0.00005 -0.00008 2.64863 R7 2.64139 -0.00001 -0.00003 0.00000 -0.00003 2.64136 R8 2.52448 -0.00004 0.00001 -0.00008 -0.00007 2.52441 R9 2.05651 0.00002 0.00001 0.00004 0.00005 2.05657 R10 2.63701 -0.00007 0.00002 -0.00024 -0.00023 2.63678 R11 2.63398 -0.00006 0.00001 -0.00007 -0.00006 2.63392 R12 2.05211 0.00002 0.00000 0.00006 0.00006 2.05217 R13 2.53183 0.00014 -0.00001 0.00029 0.00028 2.53211 R14 2.05757 -0.00005 0.00001 -0.00016 -0.00015 2.05742 R15 2.05439 -0.00004 0.00000 -0.00014 -0.00014 2.05425 A1 2.05151 -0.00005 0.00026 -0.00024 0.00001 2.05152 A2 2.11942 0.00005 0.00015 0.00036 0.00049 2.11991 A3 2.06465 0.00001 0.00020 0.00012 0.00030 2.06495 A4 1.99820 -0.00017 -0.00004 -0.00064 -0.00069 1.99751 A5 2.14532 0.00018 0.00015 0.00024 0.00038 2.14569 A6 2.13922 0.00005 -0.00001 0.00039 0.00037 2.13959 A7 2.08218 0.00000 0.00017 0.00014 0.00030 2.08248 A8 2.14171 -0.00008 -0.00015 -0.00046 -0.00062 2.14109 A9 2.05869 0.00012 0.00005 0.00033 0.00038 2.05907 A10 2.16146 -0.00008 -0.00002 -0.00020 -0.00023 2.16124 A11 2.08748 0.00005 0.00008 0.00018 0.00026 2.08774 A12 2.03423 0.00002 -0.00006 0.00002 -0.00004 2.03419 A13 2.06757 -0.00004 0.00001 -0.00018 -0.00017 2.06740 A14 2.10137 0.00005 -0.00001 0.00022 0.00021 2.10158 A15 2.11423 -0.00001 0.00000 -0.00003 -0.00004 2.11419 A16 2.15754 0.00007 -0.00001 0.00035 0.00033 2.15787 A17 2.10120 -0.00003 0.00000 -0.00010 -0.00010 2.10110 A18 2.02445 -0.00004 0.00001 -0.00025 -0.00024 2.02421 A19 2.04781 -0.00004 0.00001 -0.00018 -0.00016 2.04765 A20 2.07288 -0.00003 -0.00002 -0.00007 -0.00009 2.07278 A21 2.10024 0.00001 0.00003 -0.00011 -0.00009 2.10016 A22 2.10990 0.00002 0.00000 0.00021 0.00021 2.11011 D1 3.03112 0.00109 0.00159 -0.00007 0.00152 3.03264 D2 -0.07908 -0.00110 -0.00053 0.00015 -0.00037 -0.07945 D3 0.22175 0.00107 -0.00036 -0.00090 -0.00126 0.22049 D4 -2.88845 -0.00112 -0.00247 -0.00068 -0.00315 -2.89160 D5 -2.09439 -0.00387 0.00000 0.00000 0.00000 -2.09439 D6 1.00917 -0.00249 0.00146 0.00031 0.00177 1.01094 D7 1.01593 -0.00169 0.00211 -0.00022 0.00189 1.01782 D8 -2.16369 -0.00031 0.00358 0.00008 0.00366 -2.16003 D9 3.11561 0.00064 0.00086 -0.00077 0.00010 3.11571 D10 -0.03187 0.00073 0.00091 -0.00051 0.00040 -0.03148 D11 0.01024 -0.00067 -0.00052 -0.00104 -0.00156 0.00868 D12 -3.13724 -0.00058 -0.00048 -0.00079 -0.00127 -3.13851 D13 -3.13305 -0.00069 -0.00098 0.00163 0.00065 -3.13240 D14 0.02785 -0.00082 -0.00107 -0.00009 -0.00116 0.02669 D15 -0.02900 0.00067 0.00046 0.00193 0.00239 -0.02661 D16 3.13190 0.00054 0.00038 0.00020 0.00058 3.13249 D17 0.01054 0.00025 0.00023 -0.00029 -0.00006 0.01048 D18 -3.12533 0.00016 0.00018 -0.00054 -0.00035 -3.12568 D19 -0.00647 -0.00014 -0.00015 0.00020 0.00006 -0.00641 D20 3.13317 0.00004 0.00001 0.00022 0.00023 3.13340 D21 3.14104 -0.00025 -0.00010 -0.00129 -0.00139 3.13965 D22 -0.00251 -0.00007 0.00006 -0.00128 -0.00122 -0.00373 D23 0.02734 -0.00029 -0.00016 -0.00155 -0.00171 0.02563 D24 -3.13368 -0.00016 -0.00007 0.00018 0.00011 -3.13357 D25 -3.12021 -0.00018 -0.00021 -0.00005 -0.00025 -3.12046 D26 0.00196 -0.00006 -0.00012 0.00169 0.00157 0.00353 D27 -0.01252 0.00017 0.00012 0.00072 0.00084 -0.01169 D28 3.13094 -0.00001 -0.00003 0.00071 0.00068 3.13162 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.004481 0.001800 NO RMS Displacement 0.001035 0.001200 YES Predicted change in Energy=-7.685948D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.708574 -0.089506 1.062912 2 6 0 0.585605 -0.052219 0.614074 3 6 0 1.621510 0.022242 1.704447 4 6 0 2.494709 1.117736 1.747835 5 6 0 2.709997 -0.785242 3.687972 6 6 0 3.527560 0.344191 3.634084 7 7 0 3.426574 1.289185 2.689515 8 6 0 1.727133 -0.940746 2.712013 9 1 0 1.063428 -1.801638 2.720311 10 1 0 -1.444931 -0.042242 0.371343 11 1 0 -0.939332 0.119387 2.022676 12 8 0 0.877417 -0.046930 -0.572352 13 1 0 2.433839 1.884884 0.978322 14 1 0 4.300281 0.500987 4.384864 15 1 0 2.838961 -1.520088 4.477073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.370309 0.000000 3 C 2.419369 1.505840 0.000000 4 C 3.491071 2.509758 1.401594 0.000000 5 C 4.365962 3.807783 2.402334 2.726134 0.000000 6 C 4.974320 4.234702 2.731333 2.285408 1.395325 7 N 4.652535 3.765358 2.415318 1.335863 2.411151 8 C 3.062158 2.548315 1.397746 2.399200 1.393808 9 H 2.969572 2.779391 2.161013 3.393674 2.163474 10 H 1.011298 2.045017 3.344306 4.331402 5.368008 11 H 1.008976 2.083036 2.582367 3.586764 4.112076 12 O 2.278435 1.221797 2.396303 3.058651 4.696149 13 H 3.712160 2.702038 2.157908 1.088288 3.814189 14 H 6.039262 5.322002 3.819640 3.254903 2.160798 15 H 5.127189 4.706911 3.398298 3.811216 1.085961 6 7 8 9 10 6 C 0.000000 7 N 1.339934 0.000000 8 C 2.396418 2.803784 0.000000 9 H 3.392862 3.890836 1.087064 0.000000 10 H 5.959906 5.556814 4.043270 3.860698 0.000000 11 H 4.753977 4.568833 2.951118 2.861482 1.734547 12 O 4.987017 4.350078 3.508272 3.735670 2.506767 13 H 3.259299 2.066050 3.389587 4.301511 4.373454 14 H 1.088739 2.063693 3.390888 4.306976 7.029290 15 H 2.158781 3.381224 2.165003 2.513563 6.114963 11 12 13 14 15 11 H 0.000000 12 O 3.172130 0.000000 13 H 3.947903 2.925567 0.000000 14 H 5.760130 6.048983 4.123506 0.000000 15 H 4.794522 5.613781 4.898900 2.495737 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8651956 1.1662082 0.9923010 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.5125852747 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 off. 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-13362/138611/Gau-16077.chk" B after Tr= -0.000005 -0.000562 -0.000016 Rot= 1.000000 0.000134 0.000003 0.000074 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.981576696 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000123369 -0.003525973 0.000130305 2 6 0.000900868 0.004055001 -0.001144577 3 6 -0.003361981 0.001267972 0.003104855 4 6 0.002326930 -0.001799596 -0.002114429 5 6 0.000000032 0.000017813 0.000010999 6 6 0.000015711 -0.000011941 0.000008976 7 7 0.000009581 0.000006333 0.000005905 8 6 -0.000001282 0.000002064 -0.000019037 9 1 -0.000009790 0.000002004 0.000008671 10 1 0.000004867 0.000001039 0.000007998 11 1 0.000003270 -0.000002175 0.000000708 12 8 -0.000015176 -0.000010854 0.000012942 13 1 -0.000001415 -0.000007889 -0.000004006 14 1 0.000004761 0.000006885 -0.000002614 15 1 0.000000257 -0.000000683 -0.000006696 ------------------------------------------------------------------- Cartesian Forces: Max 0.004055001 RMS 0.001217525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003798652 RMS 0.000698232 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 49 out of 73 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= -8.04D-07 DEPred=-7.69D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 7.67D-03 DXMaxT set to 3.83D-01 ITU= 0 1 0 Eigenvalues --- 0.00735 0.01191 0.01747 0.01783 0.02061 Eigenvalues --- 0.02442 0.02792 0.03014 0.03526 0.03802 Eigenvalues --- 0.04004 0.11420 0.12338 0.12812 0.13656 Eigenvalues --- 0.15422 0.15884 0.19158 0.20468 0.21908 Eigenvalues --- 0.23945 0.24207 0.25637 0.29709 0.34204 Eigenvalues --- 0.34933 0.35117 0.35325 0.35554 0.42108 Eigenvalues --- 0.44070 0.44441 0.46495 0.47004 0.48881 Eigenvalues --- 0.51697 0.59275 0.896711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.01157974D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05715 -0.05715 Iteration 1 RMS(Cart)= 0.00018587 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58951 0.00001 0.00000 0.00002 0.00002 2.58953 R2 1.91108 -0.00001 -0.00001 -0.00001 -0.00002 1.91106 R3 1.90669 0.00000 -0.00001 -0.00001 -0.00002 1.90667 R4 2.84563 0.00000 0.00001 0.00001 0.00002 2.84564 R5 2.30886 -0.00001 0.00000 -0.00003 -0.00003 2.30883 R6 2.64863 -0.00002 0.00000 -0.00003 -0.00003 2.64860 R7 2.64136 -0.00002 0.00000 -0.00003 -0.00003 2.64133 R8 2.52441 0.00002 0.00000 0.00005 0.00004 2.52446 R9 2.05657 0.00000 0.00000 -0.00001 -0.00001 2.05656 R10 2.63678 0.00001 -0.00001 0.00001 0.00000 2.63678 R11 2.63392 0.00001 0.00000 0.00003 0.00003 2.63395 R12 2.05217 0.00000 0.00000 -0.00001 -0.00001 2.05216 R13 2.53211 0.00001 0.00002 0.00000 0.00002 2.53213 R14 2.05742 0.00000 -0.00001 0.00002 0.00001 2.05743 R15 2.05425 0.00000 -0.00001 0.00002 0.00001 2.05426 A1 2.05152 0.00000 0.00000 0.00005 0.00005 2.05156 A2 2.11991 0.00000 0.00003 0.00001 0.00004 2.11996 A3 2.06495 0.00000 0.00002 0.00004 0.00006 2.06501 A4 1.99751 -0.00002 -0.00004 -0.00012 -0.00016 1.99735 A5 2.14569 0.00007 0.00002 0.00001 0.00003 2.14572 A6 2.13959 0.00001 0.00002 0.00011 0.00013 2.13972 A7 2.08248 0.00001 0.00002 0.00003 0.00004 2.08252 A8 2.14109 -0.00001 -0.00004 0.00000 -0.00003 2.14106 A9 2.05907 0.00003 0.00002 -0.00004 -0.00001 2.05905 A10 2.16124 -0.00001 -0.00001 0.00004 0.00003 2.16126 A11 2.08774 0.00000 0.00002 -0.00004 -0.00002 2.08772 A12 2.03419 0.00001 0.00000 0.00000 0.00000 2.03419 A13 2.06740 0.00001 -0.00001 0.00004 0.00003 2.06743 A14 2.10158 0.00000 0.00001 0.00001 0.00003 2.10161 A15 2.11419 -0.00001 0.00000 -0.00005 -0.00006 2.11414 A16 2.15787 -0.00001 0.00002 -0.00006 -0.00004 2.15783 A17 2.10110 0.00001 -0.00001 0.00006 0.00006 2.10116 A18 2.02421 0.00000 -0.00001 0.00000 -0.00001 2.02420 A19 2.04765 0.00000 -0.00001 0.00001 0.00000 2.04765 A20 2.07278 -0.00001 -0.00001 0.00001 0.00000 2.07279 A21 2.10016 0.00001 0.00000 0.00002 0.00001 2.10017 A22 2.11011 0.00000 0.00001 -0.00003 -0.00001 2.11010 D1 3.03264 0.00104 0.00009 0.00003 0.00012 3.03276 D2 -0.07945 -0.00104 -0.00002 0.00007 0.00005 -0.07940 D3 0.22049 0.00104 -0.00007 -0.00033 -0.00040 0.22009 D4 -2.89160 -0.00105 -0.00018 -0.00029 -0.00047 -2.89207 D5 -2.09439 -0.00380 0.00000 0.00000 0.00000 -2.09440 D6 1.01094 -0.00245 0.00010 -0.00015 -0.00005 1.01089 D7 1.01782 -0.00172 0.00011 -0.00004 0.00006 1.01788 D8 -2.16003 -0.00037 0.00021 -0.00020 0.00001 -2.16002 D9 3.11571 0.00065 0.00001 -0.00019 -0.00018 3.11553 D10 -0.03148 0.00073 0.00002 -0.00009 -0.00007 -0.03154 D11 0.00868 -0.00064 -0.00009 -0.00004 -0.00013 0.00854 D12 -3.13851 -0.00055 -0.00007 0.00006 -0.00002 -3.13853 D13 -3.13240 -0.00072 0.00004 0.00010 0.00014 -3.13226 D14 0.02669 -0.00080 -0.00007 0.00004 -0.00002 0.02667 D15 -0.02661 0.00061 0.00014 -0.00005 0.00009 -0.02652 D16 3.13249 0.00053 0.00003 -0.00010 -0.00007 3.13242 D17 0.01048 0.00026 0.00000 0.00011 0.00011 0.01059 D18 -3.12568 0.00018 -0.00002 0.00001 -0.00001 -3.12568 D19 -0.00641 -0.00015 0.00000 0.00000 0.00000 -0.00641 D20 3.13340 0.00003 0.00001 -0.00009 -0.00008 3.13332 D21 3.13965 -0.00022 -0.00008 -0.00006 -0.00014 3.13950 D22 -0.00373 -0.00005 -0.00007 -0.00016 -0.00023 -0.00396 D23 0.02563 -0.00025 -0.00010 0.00007 -0.00003 0.02560 D24 -3.13357 -0.00017 0.00001 0.00013 0.00013 -3.13344 D25 -3.12046 -0.00017 -0.00001 0.00013 0.00012 -3.12034 D26 0.00353 -0.00009 0.00009 0.00019 0.00028 0.00381 D27 -0.01169 0.00015 0.00005 -0.00009 -0.00004 -0.01172 D28 3.13162 -0.00002 0.00004 0.00001 0.00004 3.13166 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000536 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-3.000841D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3703 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0113 -DE/DX = 0.0 ! ! R3 R(1,11) 1.009 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5058 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2218 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4016 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3977 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3359 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0883 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3953 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3938 -DE/DX = 0.0 ! ! R12 R(5,15) 1.086 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3399 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0887 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0871 -DE/DX = 0.0 ! ! A1 A(2,1,10) 117.5432 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.4621 -DE/DX = 0.0 ! ! A3 A(10,1,11) 118.3129 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4487 -DE/DX = 0.0 ! ! A5 A(1,2,12) 122.9392 -DE/DX = 0.0001 ! ! A6 A(3,2,12) 122.5895 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3172 -DE/DX = 0.0 ! ! A8 A(2,3,8) 122.6755 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.9759 -DE/DX = 0.0 ! ! A10 A(3,4,7) 123.8298 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.6189 -DE/DX = 0.0 ! ! A12 A(7,4,13) 116.5505 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.4533 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.4118 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.1343 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.6369 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.3843 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.9787 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.3216 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.7618 -DE/DX = 0.0 ! ! A21 A(3,8,9) 120.3301 -DE/DX = 0.0 ! ! A22 A(5,8,9) 120.9004 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 173.7575 -DE/DX = 0.001 ! ! D2 D(10,1,2,12) -4.5524 -DE/DX = -0.001 ! ! D3 D(11,1,2,3) 12.6333 -DE/DX = 0.001 ! ! D4 D(11,1,2,12) -165.6766 -DE/DX = -0.001 ! ! D5 D(1,2,3,4) -119.9999 -DE/DX = -0.0038 ! ! D6 D(1,2,3,8) 57.9227 -DE/DX = -0.0025 ! ! D7 D(12,2,3,4) 58.3166 -DE/DX = -0.0017 ! ! D8 D(12,2,3,8) -123.7608 -DE/DX = -0.0004 ! ! D9 D(2,3,4,7) 178.517 -DE/DX = 0.0006 ! ! D10 D(2,3,4,13) -1.8034 -DE/DX = 0.0007 ! ! D11 D(8,3,4,7) 0.4971 -DE/DX = -0.0006 ! ! D12 D(8,3,4,13) -179.8234 -DE/DX = -0.0006 ! ! D13 D(2,3,8,5) -179.4735 -DE/DX = -0.0007 ! ! D14 D(2,3,8,9) 1.5293 -DE/DX = -0.0008 ! ! D15 D(4,3,8,5) -1.5245 -DE/DX = 0.0006 ! ! D16 D(4,3,8,9) 179.4782 -DE/DX = 0.0005 ! ! D17 D(3,4,7,6) 0.6005 -DE/DX = 0.0003 ! ! D18 D(13,4,7,6) -179.0881 -DE/DX = 0.0002 ! ! D19 D(8,5,6,7) -0.3673 -DE/DX = -0.0001 ! ! D20 D(8,5,6,14) 179.5305 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) 179.8884 -DE/DX = -0.0002 ! ! D22 D(15,5,6,14) -0.2138 -DE/DX = -0.0001 ! ! D23 D(6,5,8,3) 1.4684 -DE/DX = -0.0002 ! ! D24 D(6,5,8,9) -179.5403 -DE/DX = -0.0002 ! ! D25 D(15,5,8,3) -178.7892 -DE/DX = -0.0002 ! ! D26 D(15,5,8,9) 0.2021 -DE/DX = -0.0001 ! ! D27 D(5,6,7,4) -0.6695 -DE/DX = 0.0001 ! ! D28 D(14,6,7,4) 179.4285 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01504519 RMS(Int)= 0.00798755 Iteration 2 RMS(Cart)= 0.00018268 RMS(Int)= 0.00798675 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00798675 Iteration 1 RMS(Cart)= 0.00820465 RMS(Int)= 0.00434765 Iteration 2 RMS(Cart)= 0.00447156 RMS(Int)= 0.00485641 Iteration 3 RMS(Cart)= 0.00243513 RMS(Int)= 0.00548413 Iteration 4 RMS(Cart)= 0.00132552 RMS(Int)= 0.00589710 Iteration 5 RMS(Cart)= 0.00072134 RMS(Int)= 0.00613832 Iteration 6 RMS(Cart)= 0.00039249 RMS(Int)= 0.00627382 Iteration 7 RMS(Cart)= 0.00021354 RMS(Int)= 0.00634872 Iteration 8 RMS(Cart)= 0.00011618 RMS(Int)= 0.00638979 Iteration 9 RMS(Cart)= 0.00006320 RMS(Int)= 0.00641224 Iteration 10 RMS(Cart)= 0.00003438 RMS(Int)= 0.00642447 Iteration 11 RMS(Cart)= 0.00001871 RMS(Int)= 0.00643114 Iteration 12 RMS(Cart)= 0.00001018 RMS(Int)= 0.00643477 Iteration 13 RMS(Cart)= 0.00000554 RMS(Int)= 0.00643674 Iteration 14 RMS(Cart)= 0.00000301 RMS(Int)= 0.00643782 Iteration 15 RMS(Cart)= 0.00000164 RMS(Int)= 0.00643840 Iteration 16 RMS(Cart)= 0.00000089 RMS(Int)= 0.00643872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.704463 -0.056343 1.064982 2 6 0 0.588148 -0.086612 0.610644 3 6 0 1.630385 -0.005067 1.694475 4 6 0 2.475762 1.111643 1.751162 5 6 0 2.719860 -0.792443 3.686196 6 6 0 3.516137 0.352241 3.638973 7 7 0 3.399349 1.298830 2.698017 8 6 0 1.745127 -0.964333 2.704802 9 1 0 1.095397 -1.835866 2.710189 10 1 0 -1.441164 0.010597 0.375397 11 1 0 -0.921186 0.181272 2.021368 12 8 0 0.871976 -0.093350 -0.577702 13 1 0 2.399713 1.882782 0.986999 14 1 0 4.281492 0.522434 4.394386 15 1 0 2.857644 -1.525786 4.475202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.370468 0.000000 3 C 2.418762 1.505854 0.000000 4 C 3.456714 2.509916 1.401755 0.000000 5 C 4.374769 3.808072 2.402888 2.725708 0.000000 6 C 4.960427 4.235148 2.732178 2.285366 1.395202 7 N 4.620019 3.765557 2.415880 1.335884 2.410732 8 C 3.084469 2.548429 1.397897 2.398527 1.393839 9 H 3.018759 2.779439 2.160952 3.393074 2.163378 10 H 1.011304 2.045214 3.342847 4.295037 5.377768 11 H 1.009012 2.083265 2.579165 3.532401 4.120314 12 O 2.277046 1.221790 2.397033 3.073719 4.699387 13 H 3.660902 2.702207 2.157861 1.088294 3.813789 14 H 6.023260 5.322445 3.820490 3.254913 2.160816 15 H 5.145626 4.707083 3.398704 3.810808 1.085959 6 7 8 9 10 6 C 0.000000 7 N 1.339801 0.000000 8 C 2.396355 2.803285 0.000000 9 H 3.392703 3.890330 1.087083 0.000000 10 H 5.944954 5.521293 4.065596 3.910860 0.000000 11 H 4.726066 4.513736 2.981395 2.934267 1.734569 12 O 4.997048 4.365331 3.506542 3.727802 2.503960 13 H 3.259129 2.065879 3.389011 4.301043 4.316419 14 H 1.088753 2.063646 3.390917 4.306890 7.011637 15 H 2.158675 3.380871 2.165003 2.513351 6.135847 11 12 13 14 15 11 H 0.000000 12 O 3.169544 0.000000 13 H 3.872134 2.947434 0.000000 14 H 5.728478 6.060169 4.123339 0.000000 15 H 4.818184 5.614854 4.898530 2.495812 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8648514 1.1607707 0.9974300 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.5001634812 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 off. 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-13362/138611/Gau-16077.chk" B after Tr= -0.000031 -0.033012 -0.004018 Rot= 0.999998 0.001818 0.000508 -0.000709 Ang= 0.23 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.980710997 A.U. after 13 cycles NFock= 13 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000123412 -0.004959523 0.000681093 2 6 0.000852196 0.010085649 -0.002448676 3 6 -0.004446688 0.000297499 0.005149585 4 6 0.002592010 -0.001968846 -0.002871469 5 6 -0.000033005 -0.000105128 -0.000006296 6 6 -0.000009465 0.000059002 0.000131441 7 7 -0.000099828 -0.000030147 -0.000006348 8 6 0.000512445 -0.000357908 -0.000544919 9 1 0.000027814 -0.000028230 0.000025315 10 1 0.000074048 0.000007417 -0.000060740 11 1 0.000019083 -0.000434600 0.000074042 12 8 0.000290622 -0.002612981 -0.000047293 13 1 0.000099910 0.000039499 -0.000062812 14 1 0.000035549 -0.000020340 -0.000045743 15 1 -0.000038103 0.000028638 0.000032821 ------------------------------------------------------------------- Cartesian Forces: Max 0.010085649 RMS 0.002142757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005244555 RMS 0.001028342 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 50 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00735 0.01192 0.01747 0.01783 0.02061 Eigenvalues --- 0.02442 0.02793 0.03014 0.03526 0.03803 Eigenvalues --- 0.04006 0.11419 0.12338 0.12812 0.13656 Eigenvalues --- 0.15422 0.15884 0.19141 0.20459 0.21907 Eigenvalues --- 0.23903 0.24205 0.25636 0.29709 0.34185 Eigenvalues --- 0.34929 0.35116 0.35325 0.35553 0.42095 Eigenvalues --- 0.44063 0.44437 0.46493 0.47004 0.48881 Eigenvalues --- 0.51703 0.59275 0.896721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.94381504D-04 EMin= 7.35455091D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01841815 RMS(Int)= 0.00043608 Iteration 2 RMS(Cart)= 0.00046454 RMS(Int)= 0.00010981 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00010981 Iteration 1 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58981 -0.00010 0.00000 -0.00207 -0.00207 2.58774 R2 1.91109 -0.00001 0.00000 -0.00027 -0.00027 1.91082 R3 1.90676 -0.00004 0.00000 -0.00041 -0.00041 1.90634 R4 2.84565 0.00025 0.00000 0.00256 0.00256 2.84821 R5 2.30885 0.00013 0.00000 -0.00064 -0.00064 2.30821 R6 2.64893 -0.00014 0.00000 -0.00086 -0.00085 2.64809 R7 2.64164 -0.00007 0.00000 -0.00085 -0.00084 2.64081 R8 2.52446 0.00000 0.00000 0.00059 0.00059 2.52504 R9 2.05658 0.00006 0.00000 0.00020 0.00020 2.05678 R10 2.63655 0.00008 0.00000 0.00015 0.00014 2.63669 R11 2.63397 -0.00004 0.00000 0.00036 0.00036 2.63434 R12 2.05216 0.00000 0.00000 -0.00010 -0.00010 2.05207 R13 2.53186 0.00011 0.00000 0.00013 0.00011 2.53197 R14 2.05745 -0.00001 0.00000 0.00008 0.00008 2.05752 R15 2.05429 0.00001 0.00000 0.00010 0.00010 2.05439 A1 2.05160 -0.00011 0.00000 0.00548 0.00514 2.05674 A2 2.12001 0.00012 0.00000 0.00387 0.00353 2.12354 A3 2.06492 0.00008 0.00000 0.00447 0.00412 2.06904 A4 1.99654 -0.00031 0.00000 -0.00214 -0.00247 1.99407 A5 2.14322 0.00068 0.00000 0.00355 0.00322 2.14644 A6 2.14071 -0.00006 0.00000 0.00189 0.00155 2.14226 A7 2.08249 -0.00033 0.00000 0.00404 0.00388 2.08637 A8 2.14105 0.00015 0.00000 -0.00319 -0.00336 2.13769 A9 2.05776 0.00029 0.00000 0.00094 0.00084 2.05860 A10 2.16186 -0.00022 0.00000 -0.00029 -0.00026 2.16160 A11 2.08742 0.00018 0.00000 0.00159 0.00158 2.08900 A12 2.03388 0.00004 0.00000 -0.00129 -0.00131 2.03257 A13 2.06742 -0.00006 0.00000 0.00046 0.00045 2.06788 A14 2.10159 0.00003 0.00000 0.00017 0.00017 2.10177 A15 2.11415 0.00003 0.00000 -0.00062 -0.00062 2.11353 A16 2.15757 0.00000 0.00000 -0.00055 -0.00057 2.15700 A17 2.10130 0.00001 0.00000 0.00062 0.00063 2.10192 A18 2.02430 -0.00001 0.00000 -0.00005 -0.00005 2.02426 A19 2.04773 0.00008 0.00000 0.00020 0.00020 2.04792 A20 2.07334 -0.00006 0.00000 -0.00039 -0.00036 2.07298 A21 2.09981 0.00008 0.00000 0.00065 0.00063 2.10044 A22 2.10988 -0.00001 0.00000 -0.00019 -0.00020 2.10967 D1 3.00885 0.00220 0.00000 0.03540 0.03546 3.04431 D2 -0.05552 -0.00223 0.00000 -0.01151 -0.01148 -0.06700 D3 0.19621 0.00187 0.00000 -0.01269 -0.01271 0.18350 D4 -2.86816 -0.00256 0.00000 -0.05960 -0.05966 -2.92781 D5 -2.00713 -0.00524 0.00000 0.00000 0.00001 -2.00713 D6 1.06716 -0.00340 0.00000 0.03205 0.03206 1.09921 D7 1.05736 -0.00079 0.00000 0.04692 0.04691 1.10427 D8 -2.15153 0.00106 0.00000 0.07897 0.07896 -2.07258 D9 3.10062 0.00083 0.00000 0.01721 0.01728 3.11789 D10 -0.04827 0.00093 0.00000 0.01916 0.01921 -0.02906 D11 0.02313 -0.00093 0.00000 -0.01315 -0.01316 0.00997 D12 -3.12576 -0.00082 0.00000 -0.01120 -0.01123 -3.13698 D13 -3.11559 -0.00091 0.00000 -0.01931 -0.01925 -3.13484 D14 0.04503 -0.00106 0.00000 -0.02362 -0.02357 0.02146 D15 -0.04040 0.00089 0.00000 0.01243 0.01243 -0.02797 D16 3.12022 0.00074 0.00000 0.00812 0.00811 3.12833 D17 0.00476 0.00036 0.00000 0.00545 0.00546 0.01022 D18 -3.12975 0.00026 0.00000 0.00355 0.00357 -3.12618 D19 -0.00296 -0.00023 0.00000 -0.00290 -0.00291 -0.00587 D20 3.13269 0.00006 0.00000 -0.00027 -0.00028 3.13241 D21 -3.13855 -0.00031 0.00000 -0.00433 -0.00432 3.14031 D22 -0.00290 -0.00001 0.00000 -0.00170 -0.00170 -0.00460 D23 0.03122 -0.00036 0.00000 -0.00507 -0.00506 0.02616 D24 -3.12952 -0.00021 0.00000 -0.00073 -0.00071 -3.13022 D25 -3.11642 -0.00028 0.00000 -0.00363 -0.00363 -3.12005 D26 0.00603 -0.00014 0.00000 0.00071 0.00072 0.00675 D27 -0.01518 0.00024 0.00000 0.00283 0.00282 -0.01236 D28 3.13211 -0.00005 0.00000 0.00031 0.00030 3.13241 Item Value Threshold Converged? Maximum Force 0.001579 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.103114 0.001800 NO RMS Displacement 0.018349 0.001200 NO Predicted change in Energy=-1.498162D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.707708 -0.038345 1.059208 2 6 0 0.586202 -0.078851 0.612740 3 6 0 1.621036 0.010590 1.704894 4 6 0 2.472521 1.122139 1.760528 5 6 0 2.724249 -0.795361 3.680989 6 6 0 3.520515 0.349635 3.639335 7 7 0 3.400968 1.301995 2.704486 8 6 0 1.744520 -0.959672 2.703004 9 1 0 1.095417 -1.831751 2.704562 10 1 0 -1.445057 -0.007616 0.367964 11 1 0 -0.931454 0.199628 2.013656 12 8 0 0.879288 -0.147916 -0.571015 13 1 0 2.397766 1.897109 0.999971 14 1 0 4.289510 0.514271 4.392338 15 1 0 2.866404 -1.535857 4.462431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.369371 0.000000 3 C 2.417096 1.507210 0.000000 4 C 3.457228 2.513562 1.401307 0.000000 5 C 4.384648 3.807727 2.402413 2.725499 0.000000 6 C 4.968446 4.237225 2.732221 2.285820 1.395274 7 N 4.624356 3.768958 2.415588 1.336196 2.410479 8 C 3.092625 2.546910 1.397455 2.398371 1.394031 9 H 3.028985 2.776271 2.160980 3.393094 2.163472 10 H 1.011161 2.047194 3.344943 4.308480 5.383288 11 H 1.008793 2.084081 2.578037 3.535837 4.139344 12 O 2.277760 1.221452 2.398974 3.096372 4.680022 13 H 3.659708 2.708529 2.158513 1.088399 3.813639 14 H 6.032191 5.324627 3.820577 3.255362 2.161295 15 H 5.157397 4.705562 3.398007 3.810560 1.085907 6 7 8 9 10 6 C 0.000000 7 N 1.339860 0.000000 8 C 2.396906 2.803383 0.000000 9 H 3.393133 3.890493 1.087134 0.000000 10 H 5.957047 5.537001 4.065984 3.903994 0.000000 11 H 4.741874 4.523532 2.996667 2.951620 1.736387 12 O 4.995066 4.380641 3.482352 3.689365 2.510766 13 H 3.259062 2.065416 3.389431 4.301876 4.335286 14 H 1.088794 2.063701 3.391657 4.307510 7.025185 15 H 2.158802 3.380759 2.164763 2.512778 6.139127 11 12 13 14 15 11 H 0.000000 12 O 3.174917 0.000000 13 H 3.872041 2.992641 0.000000 14 H 5.745920 6.058299 4.122995 0.000000 15 H 4.840675 5.586644 4.898316 2.496632 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8666154 1.1556149 0.9994338 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.3914711064 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.67D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.002965 -0.013824 0.001785 Rot= 0.999995 0.002724 0.000428 0.001280 Ang= 0.35 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.980864260 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000020505 -0.003390978 0.000237023 2 6 0.000824055 0.003997469 -0.001114313 3 6 -0.003272124 0.001197675 0.003083534 4 6 0.002418362 -0.001531435 -0.001963492 5 6 -0.000047508 -0.000080105 -0.000064995 6 6 -0.000118286 0.000052211 -0.000092809 7 7 -0.000036013 -0.000040933 -0.000140051 8 6 0.000078921 -0.000127785 0.000129420 9 1 0.000071856 0.000005348 -0.000025773 10 1 -0.000050807 -0.000025764 -0.000035685 11 1 -0.000024938 0.000019536 0.000032607 12 8 0.000157936 -0.000075317 -0.000066733 13 1 0.000018713 0.000038585 -0.000009602 14 1 -0.000024806 -0.000047271 -0.000039148 15 1 -0.000015866 0.000008763 0.000070017 ------------------------------------------------------------------- Cartesian Forces: Max 0.003997469 RMS 0.001186156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003673316 RMS 0.000678970 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 50 out of 73 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= -1.53D-04 DEPred=-1.50D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 6.4392D-01 3.9032D-01 Trust test= 1.02D+00 RLast= 1.30D-01 DXMaxT set to 3.90D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00731 0.01151 0.01751 0.01791 0.02029 Eigenvalues --- 0.02443 0.02791 0.03017 0.03525 0.03804 Eigenvalues --- 0.04031 0.11414 0.12342 0.12813 0.13655 Eigenvalues --- 0.15422 0.15884 0.19220 0.20486 0.21909 Eigenvalues --- 0.23888 0.24236 0.25674 0.29713 0.34207 Eigenvalues --- 0.34929 0.35115 0.35326 0.35556 0.42136 Eigenvalues --- 0.44084 0.44439 0.46495 0.47011 0.48882 Eigenvalues --- 0.51688 0.59288 0.896631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.12140958D-06 EMin= 7.30987777D-03 Quartic linear search produced a step of 0.04549. Iteration 1 RMS(Cart)= 0.00235430 RMS(Int)= 0.00000643 Iteration 2 RMS(Cart)= 0.00000411 RMS(Int)= 0.00000544 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000544 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58774 0.00002 -0.00009 -0.00017 -0.00026 2.58747 R2 1.91082 0.00006 -0.00001 0.00011 0.00010 1.91091 R3 1.90634 0.00004 -0.00002 0.00008 0.00006 1.90640 R4 2.84821 0.00002 0.00012 -0.00008 0.00004 2.84826 R5 2.30821 0.00011 -0.00003 0.00020 0.00017 2.30838 R6 2.64809 0.00008 -0.00004 0.00017 0.00013 2.64822 R7 2.64081 0.00011 -0.00004 0.00033 0.00029 2.64109 R8 2.52504 -0.00020 0.00003 -0.00036 -0.00034 2.52471 R9 2.05678 0.00003 0.00001 0.00008 0.00009 2.05687 R10 2.63669 0.00000 0.00001 -0.00003 -0.00002 2.63666 R11 2.63434 -0.00017 0.00002 -0.00035 -0.00034 2.63400 R12 2.05207 0.00004 0.00000 0.00012 0.00012 2.05219 R13 2.53197 0.00001 0.00001 -0.00004 -0.00004 2.53193 R14 2.05752 -0.00005 0.00000 -0.00014 -0.00013 2.05739 R15 2.05439 -0.00005 0.00000 -0.00013 -0.00013 2.05426 A1 2.05674 0.00000 0.00023 -0.00012 0.00010 2.05684 A2 2.12354 0.00002 0.00016 0.00016 0.00030 2.12384 A3 2.06904 -0.00001 0.00019 0.00001 0.00018 2.06921 A4 1.99407 0.00026 -0.00011 0.00116 0.00103 1.99510 A5 2.14644 0.00009 0.00015 0.00008 0.00021 2.14665 A6 2.14226 -0.00030 0.00007 -0.00124 -0.00119 2.14107 A7 2.08637 -0.00001 0.00018 0.00035 0.00052 2.08689 A8 2.13769 -0.00006 -0.00015 -0.00058 -0.00074 2.13695 A9 2.05860 0.00011 0.00004 0.00030 0.00033 2.05894 A10 2.16160 -0.00010 -0.00001 -0.00033 -0.00034 2.16126 A11 2.08900 0.00008 0.00007 0.00032 0.00039 2.08939 A12 2.03257 0.00002 -0.00006 0.00000 -0.00006 2.03252 A13 2.06788 -0.00007 0.00002 -0.00032 -0.00030 2.06757 A14 2.10177 0.00002 0.00001 -0.00002 -0.00002 2.10175 A15 2.11353 0.00005 -0.00003 0.00035 0.00032 2.11385 A16 2.15700 0.00015 -0.00003 0.00051 0.00048 2.15748 A17 2.10192 -0.00011 0.00003 -0.00050 -0.00048 2.10145 A18 2.02426 -0.00004 0.00000 0.00000 0.00000 2.02425 A19 2.04792 -0.00003 0.00001 -0.00006 -0.00005 2.04788 A20 2.07298 -0.00005 -0.00002 -0.00007 -0.00008 2.07290 A21 2.10044 0.00004 0.00003 -0.00009 -0.00006 2.10038 A22 2.10967 0.00002 -0.00001 0.00015 0.00014 2.10981 D1 3.04431 0.00105 0.00161 0.00133 0.00295 3.04726 D2 -0.06700 -0.00100 -0.00052 0.00144 0.00092 -0.06609 D3 0.18350 0.00103 -0.00058 0.00115 0.00057 0.18407 D4 -2.92781 -0.00102 -0.00271 0.00126 -0.00146 -2.92928 D5 -2.00713 -0.00367 0.00000 0.00000 0.00000 -2.00713 D6 1.09921 -0.00233 0.00146 0.00257 0.00402 1.10324 D7 1.10427 -0.00162 0.00213 -0.00008 0.00205 1.10632 D8 -2.07258 -0.00027 0.00359 0.00249 0.00608 -2.06650 D9 3.11789 0.00067 0.00079 0.00257 0.00336 3.12125 D10 -0.02906 0.00072 0.00087 0.00205 0.00292 -0.02613 D11 0.00997 -0.00062 -0.00060 0.00014 -0.00046 0.00950 D12 -3.13698 -0.00056 -0.00051 -0.00039 -0.00090 -3.13788 D13 -3.13484 -0.00071 -0.00088 -0.00151 -0.00239 -3.13723 D14 0.02146 -0.00077 -0.00107 -0.00096 -0.00203 0.01944 D15 -0.02797 0.00061 0.00057 0.00102 0.00158 -0.02639 D16 3.12833 0.00055 0.00037 0.00157 0.00194 3.13028 D17 0.01022 0.00022 0.00025 -0.00107 -0.00082 0.00939 D18 -3.12618 0.00016 0.00016 -0.00057 -0.00040 -3.12658 D19 -0.00587 -0.00015 -0.00013 0.00026 0.00013 -0.00574 D20 3.13241 0.00005 -0.00001 0.00101 0.00099 3.13340 D21 3.14031 -0.00022 -0.00020 0.00060 0.00041 3.14072 D22 -0.00460 -0.00002 -0.00008 0.00135 0.00127 -0.00333 D23 0.02616 -0.00026 -0.00023 -0.00121 -0.00144 0.02472 D24 -3.13022 -0.00020 -0.00003 -0.00177 -0.00180 -3.13203 D25 -3.12005 -0.00019 -0.00017 -0.00155 -0.00172 -3.12177 D26 0.00675 -0.00013 0.00003 -0.00212 -0.00208 0.00467 D27 -0.01236 0.00017 0.00013 0.00087 0.00099 -0.01136 D28 3.13241 -0.00002 0.00001 0.00015 0.00017 3.13258 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.007468 0.001800 NO RMS Displacement 0.002354 0.001200 NO Predicted change in Energy=-1.364751D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.708856 -0.037220 1.058060 2 6 0 0.585703 -0.078688 0.613994 3 6 0 1.619770 0.012314 1.706776 4 6 0 2.471867 1.123515 1.761773 5 6 0 2.724887 -0.795763 3.680842 6 6 0 3.521403 0.349025 3.638655 7 7 0 3.401733 1.301887 2.704363 8 6 0 1.744569 -0.959343 2.703577 9 1 0 1.096165 -1.831860 2.704215 10 1 0 -1.445172 -0.010157 0.365488 11 1 0 -0.934580 0.202836 2.011554 12 8 0 0.881113 -0.151868 -0.569031 13 1 0 2.396755 1.899108 1.001818 14 1 0 4.291485 0.512489 4.390702 15 1 0 2.867333 -1.536277 4.462302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.369232 0.000000 3 C 2.417806 1.507232 0.000000 4 C 3.458253 2.514021 1.401378 0.000000 5 C 4.386908 3.807343 2.402333 2.725889 0.000000 6 C 4.970286 4.236726 2.731618 2.285618 1.395262 7 N 4.626063 3.769039 2.415278 1.336018 2.410760 8 C 3.094726 2.546543 1.397607 2.398803 1.393853 9 H 3.031280 2.775466 2.161024 3.393376 2.163338 10 H 1.011213 2.047171 3.345659 4.310223 5.384992 11 H 1.008826 2.084153 2.579514 3.537502 4.144324 12 O 2.277844 1.221544 2.398305 3.096731 4.677127 13 H 3.660239 2.709611 2.158856 1.088446 3.814074 14 H 6.034243 5.324080 3.819907 3.255093 2.160938 15 H 5.159957 4.705303 3.398157 3.811003 1.085971 6 7 8 9 10 6 C 0.000000 7 N 1.339839 0.000000 8 C 2.396526 2.803454 0.000000 9 H 3.392819 3.890503 1.087067 0.000000 10 H 5.958985 5.539340 4.067194 3.904695 0.000000 11 H 4.746010 4.526754 3.001232 2.956974 1.736550 12 O 4.992659 4.379730 3.479589 3.685480 2.510979 13 H 3.258911 2.065263 3.389996 4.302303 4.337120 14 H 1.088724 2.063625 3.391085 4.307003 7.027428 15 H 2.158834 3.380992 2.164847 2.513021 6.140898 11 12 13 14 15 11 H 0.000000 12 O 3.175213 0.000000 13 H 3.872298 2.995202 0.000000 14 H 5.750476 6.055654 4.122771 0.000000 15 H 4.846155 5.583544 4.898801 2.496152 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8661367 1.1553789 0.9996462 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.3859036378 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.67D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.000240 -0.001118 0.000778 Rot= 1.000000 0.000222 0.000012 0.000112 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.980865747 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000014843 -0.003330491 0.000262689 2 6 0.001010467 0.003835343 -0.001256463 3 6 -0.003260912 0.001108500 0.003040186 4 6 0.002251270 -0.001626237 -0.002024636 5 6 0.000000940 -0.000017496 0.000000071 6 6 -0.000008562 0.000025151 -0.000017561 7 7 0.000016610 -0.000009050 0.000013961 8 6 -0.000017700 0.000005821 -0.000008966 9 1 0.000006016 0.000000771 -0.000002111 10 1 -0.000016209 -0.000000053 0.000000746 11 1 -0.000007134 0.000004954 0.000009311 12 8 0.000029180 -0.000005114 -0.000017859 13 1 -0.000004655 -0.000002331 -0.000002225 14 1 0.000008641 -0.000003432 0.000000094 15 1 0.000006891 0.000013664 0.000002764 ------------------------------------------------------------------- Cartesian Forces: Max 0.003835343 RMS 0.001168022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003590085 RMS 0.000659957 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 50 out of 73 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= -1.49D-06 DEPred=-1.36D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-02 DXNew= 6.5643D-01 3.4015D-02 Trust test= 1.09D+00 RLast= 1.13D-02 DXMaxT set to 3.90D-01 ITU= 1 1 0 Eigenvalues --- 0.00724 0.01117 0.01742 0.01794 0.02025 Eigenvalues --- 0.02442 0.02800 0.03020 0.03524 0.03802 Eigenvalues --- 0.04084 0.11419 0.12341 0.12811 0.13671 Eigenvalues --- 0.15377 0.15883 0.19268 0.20279 0.21517 Eigenvalues --- 0.22942 0.24211 0.25592 0.29735 0.34236 Eigenvalues --- 0.34945 0.35156 0.35358 0.35557 0.42351 Eigenvalues --- 0.43882 0.44436 0.46504 0.46943 0.48878 Eigenvalues --- 0.52227 0.59261 0.895401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.22149669D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10582 -0.10582 Iteration 1 RMS(Cart)= 0.00043403 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58747 0.00002 -0.00003 0.00000 -0.00002 2.58745 R2 1.91091 0.00001 0.00001 0.00001 0.00002 1.91094 R3 1.90640 0.00001 0.00001 0.00002 0.00002 1.90643 R4 2.84826 0.00001 0.00000 0.00001 0.00002 2.84827 R5 2.30838 0.00003 0.00002 0.00003 0.00005 2.30843 R6 2.64822 0.00000 0.00001 -0.00001 0.00001 2.64823 R7 2.64109 -0.00002 0.00003 -0.00006 -0.00003 2.64106 R8 2.52471 0.00001 -0.00004 0.00006 0.00002 2.52473 R9 2.05687 0.00000 0.00001 -0.00001 -0.00001 2.05686 R10 2.63666 0.00002 0.00000 0.00003 0.00003 2.63669 R11 2.63400 0.00001 -0.00004 0.00004 0.00001 2.63401 R12 2.05219 -0.00001 0.00001 -0.00003 -0.00001 2.05217 R13 2.53193 -0.00001 0.00000 -0.00004 -0.00004 2.53189 R14 2.05739 0.00001 -0.00001 0.00003 0.00002 2.05741 R15 2.05426 0.00000 -0.00001 0.00001 -0.00001 2.05425 A1 2.05684 0.00001 0.00001 0.00006 0.00007 2.05691 A2 2.12384 0.00000 0.00003 0.00001 0.00004 2.12388 A3 2.06921 -0.00001 0.00002 -0.00006 -0.00004 2.06917 A4 1.99510 0.00008 0.00011 0.00020 0.00031 1.99541 A5 2.14665 0.00005 0.00002 -0.00001 0.00001 2.14666 A6 2.14107 -0.00008 -0.00013 -0.00019 -0.00031 2.14076 A7 2.08689 -0.00003 0.00005 -0.00017 -0.00011 2.08678 A8 2.13695 0.00002 -0.00008 0.00014 0.00006 2.13701 A9 2.05894 0.00004 0.00004 0.00003 0.00007 2.05900 A10 2.16126 -0.00002 -0.00004 0.00002 -0.00002 2.16124 A11 2.08939 0.00001 0.00004 -0.00005 -0.00001 2.08938 A12 2.03252 0.00001 -0.00001 0.00004 0.00003 2.03255 A13 2.06757 0.00000 -0.00003 0.00004 0.00001 2.06758 A14 2.10175 -0.00001 0.00000 -0.00008 -0.00008 2.10167 A15 2.11385 0.00001 0.00003 0.00004 0.00008 2.11393 A16 2.15748 0.00001 0.00005 -0.00002 0.00003 2.15752 A17 2.10145 -0.00001 -0.00005 -0.00002 -0.00007 2.10138 A18 2.02425 0.00000 0.00000 0.00003 0.00003 2.02429 A19 2.04788 -0.00001 0.00000 -0.00002 -0.00003 2.04785 A20 2.07290 -0.00002 -0.00001 -0.00005 -0.00006 2.07284 A21 2.10038 0.00001 -0.00001 0.00002 0.00002 2.10039 A22 2.10981 0.00001 0.00001 0.00002 0.00004 2.10985 D1 3.04726 0.00098 0.00031 -0.00020 0.00011 3.04738 D2 -0.06609 -0.00098 0.00010 -0.00003 0.00007 -0.06602 D3 0.18407 0.00098 0.00006 -0.00024 -0.00018 0.18390 D4 -2.92928 -0.00098 -0.00015 -0.00007 -0.00023 -2.92950 D5 -2.00713 -0.00359 0.00000 0.00000 0.00000 -2.00713 D6 1.10324 -0.00231 0.00043 0.00010 0.00053 1.10377 D7 1.10632 -0.00163 0.00022 -0.00017 0.00005 1.10638 D8 -2.06650 -0.00035 0.00064 -0.00006 0.00058 -2.06592 D9 3.12125 0.00062 0.00036 0.00011 0.00046 3.12172 D10 -0.02613 0.00070 0.00031 0.00023 0.00054 -0.02559 D11 0.00950 -0.00060 -0.00005 0.00000 -0.00004 0.00946 D12 -3.13788 -0.00053 -0.00010 0.00013 0.00003 -3.13785 D13 -3.13723 -0.00069 -0.00025 -0.00022 -0.00047 -3.13770 D14 0.01944 -0.00075 -0.00021 -0.00004 -0.00025 0.01918 D15 -0.02639 0.00057 0.00017 -0.00012 0.00005 -0.02634 D16 3.13028 0.00051 0.00021 0.00006 0.00027 3.13054 D17 0.00939 0.00024 -0.00009 0.00009 0.00000 0.00940 D18 -3.12658 0.00017 -0.00004 -0.00003 -0.00007 -3.12665 D19 -0.00574 -0.00014 0.00001 -0.00005 -0.00004 -0.00578 D20 3.13340 0.00003 0.00011 0.00001 0.00012 3.13352 D21 3.14072 -0.00021 0.00004 -0.00003 0.00001 3.14072 D22 -0.00333 -0.00004 0.00013 0.00003 0.00017 -0.00316 D23 0.02472 -0.00023 -0.00015 0.00015 -0.00001 0.02472 D24 -3.13203 -0.00016 -0.00019 -0.00004 -0.00023 -3.13225 D25 -3.12177 -0.00016 -0.00018 0.00012 -0.00006 -3.12183 D26 0.00467 -0.00010 -0.00022 -0.00006 -0.00028 0.00439 D27 -0.01136 0.00014 0.00011 -0.00006 0.00004 -0.01132 D28 3.13258 -0.00002 0.00002 -0.00013 -0.00011 3.13247 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001368 0.001800 YES RMS Displacement 0.000434 0.001200 YES Predicted change in Energy=-5.312751D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3692 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0112 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0088 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5072 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2215 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4014 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3976 -DE/DX = 0.0 ! ! R8 R(4,7) 1.336 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0884 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3953 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3939 -DE/DX = 0.0 ! ! R12 R(5,15) 1.086 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3398 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0887 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0871 -DE/DX = 0.0 ! ! A1 A(2,1,10) 117.8481 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.6873 -DE/DX = 0.0 ! ! A3 A(10,1,11) 118.5572 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.3108 -DE/DX = 0.0001 ! ! A5 A(1,2,12) 122.9939 -DE/DX = 0.0001 ! ! A6 A(3,2,12) 122.6745 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 119.5701 -DE/DX = 0.0 ! ! A8 A(2,3,8) 122.4382 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.9685 -DE/DX = 0.0 ! ! A10 A(3,4,7) 123.8312 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.7132 -DE/DX = 0.0 ! ! A12 A(7,4,13) 116.4547 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.4632 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.4214 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.1147 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.6145 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.4041 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.9812 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.3347 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.7682 -DE/DX = 0.0 ! ! A21 A(3,8,9) 120.3427 -DE/DX = 0.0 ! ! A22 A(5,8,9) 120.8833 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 174.5953 -DE/DX = 0.001 ! ! D2 D(10,1,2,12) -3.7865 -DE/DX = -0.001 ! ! D3 D(11,1,2,3) 10.5466 -DE/DX = 0.001 ! ! D4 D(11,1,2,12) -167.8351 -DE/DX = -0.001 ! ! D5 D(1,2,3,4) -114.9999 -DE/DX = -0.0036 ! ! D6 D(1,2,3,8) 63.2109 -DE/DX = -0.0023 ! ! D7 D(12,2,3,4) 63.3877 -DE/DX = -0.0016 ! ! D8 D(12,2,3,8) -118.4016 -DE/DX = -0.0003 ! ! D9 D(2,3,4,7) 178.8347 -DE/DX = 0.0006 ! ! D10 D(2,3,4,13) -1.4973 -DE/DX = 0.0007 ! ! D11 D(8,3,4,7) 0.5445 -DE/DX = -0.0006 ! ! D12 D(8,3,4,13) -179.7875 -DE/DX = -0.0005 ! ! D13 D(2,3,8,5) -179.75 -DE/DX = -0.0007 ! ! D14 D(2,3,8,9) 1.1136 -DE/DX = -0.0008 ! ! D15 D(4,3,8,5) -1.512 -DE/DX = 0.0006 ! ! D16 D(4,3,8,9) 179.3516 -DE/DX = 0.0005 ! ! D17 D(3,4,7,6) 0.5383 -DE/DX = 0.0002 ! ! D18 D(13,4,7,6) -179.1397 -DE/DX = 0.0002 ! ! D19 D(8,5,6,7) -0.329 -DE/DX = -0.0001 ! ! D20 D(8,5,6,14) 179.5306 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) 179.9498 -DE/DX = -0.0002 ! ! D22 D(15,5,6,14) -0.1907 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) 1.4165 -DE/DX = -0.0002 ! ! D24 D(6,5,8,9) -179.4519 -DE/DX = -0.0002 ! ! D25 D(15,5,8,3) -178.8642 -DE/DX = -0.0002 ! ! D26 D(15,5,8,9) 0.2674 -DE/DX = -0.0001 ! ! D27 D(5,6,7,4) -0.6511 -DE/DX = 0.0001 ! ! D28 D(14,6,7,4) 179.4836 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01504506 RMS(Int)= 0.00798747 Iteration 2 RMS(Cart)= 0.00018142 RMS(Int)= 0.00798667 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00798667 Iteration 1 RMS(Cart)= 0.00820300 RMS(Int)= 0.00434760 Iteration 2 RMS(Cart)= 0.00447022 RMS(Int)= 0.00485635 Iteration 3 RMS(Cart)= 0.00243428 RMS(Int)= 0.00548407 Iteration 4 RMS(Cart)= 0.00132503 RMS(Int)= 0.00589704 Iteration 5 RMS(Cart)= 0.00072107 RMS(Int)= 0.00613826 Iteration 6 RMS(Cart)= 0.00039234 RMS(Int)= 0.00627377 Iteration 7 RMS(Cart)= 0.00021346 RMS(Int)= 0.00634867 Iteration 8 RMS(Cart)= 0.00011614 RMS(Int)= 0.00638975 Iteration 9 RMS(Cart)= 0.00006318 RMS(Int)= 0.00641220 Iteration 10 RMS(Cart)= 0.00003437 RMS(Int)= 0.00642443 Iteration 11 RMS(Cart)= 0.00001870 RMS(Int)= 0.00643110 Iteration 12 RMS(Cart)= 0.00001017 RMS(Int)= 0.00643473 Iteration 13 RMS(Cart)= 0.00000553 RMS(Int)= 0.00643671 Iteration 14 RMS(Cart)= 0.00000301 RMS(Int)= 0.00643778 Iteration 15 RMS(Cart)= 0.00000164 RMS(Int)= 0.00643837 Iteration 16 RMS(Cart)= 0.00000089 RMS(Int)= 0.00643868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.703572 -0.003831 1.058059 2 6 0 0.586721 -0.112805 0.612607 3 6 0 1.627647 -0.014549 1.698246 4 6 0 2.451674 1.117147 1.765740 5 6 0 2.735567 -0.802881 3.679234 6 6 0 3.510612 0.356645 3.642951 7 7 0 3.374187 1.310842 2.712535 8 6 0 1.762466 -0.982476 2.697553 9 1 0 1.128313 -1.865413 2.695616 10 1 0 -1.439833 0.042820 0.366429 11 1 0 -0.915759 0.264930 2.007053 12 8 0 0.873990 -0.198251 -0.571634 13 1 0 2.360364 1.896451 1.011364 14 1 0 4.274134 0.532998 4.398793 15 1 0 2.887666 -1.541627 4.460544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.369365 0.000000 3 C 2.417548 1.507247 0.000000 4 C 3.422424 2.514070 1.401539 0.000000 5 C 4.397353 3.807617 2.402763 2.725539 0.000000 6 C 4.956910 4.237040 2.732256 2.285527 1.395175 7 N 4.592797 3.769143 2.415750 1.336028 2.410430 8 C 3.118818 2.546704 1.397738 2.398270 1.393872 9 H 3.082675 2.775587 2.160967 3.392878 2.163272 10 H 1.011242 2.047376 3.344617 4.272714 5.396652 11 H 1.008883 2.084373 2.577283 3.481970 4.155549 12 O 2.276489 1.221577 2.398771 3.111700 4.679843 13 H 3.605685 2.709599 2.158843 1.088456 3.813752 14 H 6.018824 5.324404 3.820557 3.255082 2.160909 15 H 5.180609 4.705582 3.398515 3.810661 1.085967 6 7 8 9 10 6 C 0.000000 7 N 1.339694 0.000000 8 C 2.396464 2.803066 0.000000 9 H 3.392689 3.890095 1.087075 0.000000 10 H 5.944830 5.503353 4.091465 3.957505 0.000000 11 H 4.719887 4.471608 3.034089 3.031619 1.736559 12 O 5.002242 4.394783 3.477353 3.676824 2.508357 13 H 3.258731 2.065129 3.389533 4.301893 4.277078 14 H 1.088743 2.063592 3.391070 4.306899 7.010682 15 H 2.158693 3.380653 2.164917 2.512993 6.164374 11 12 13 14 15 11 H 0.000000 12 O 3.172911 0.000000 13 H 3.792920 3.017113 0.000000 14 H 5.720775 6.066371 4.122644 0.000000 15 H 4.873326 5.584118 4.898497 2.496031 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8658816 1.1501112 1.0047264 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.3783905961 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.68D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.001366 -0.032621 -0.002547 Rot= 0.999998 0.001806 0.000404 -0.000661 Ang= 0.23 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.980047896 A.U. after 13 cycles NFock= 13 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000078013 -0.004659695 0.000899516 2 6 0.001305364 0.009873170 -0.002938654 3 6 -0.004519492 0.000082178 0.005139781 4 6 0.002461013 -0.001770978 -0.002723629 5 6 -0.000022932 -0.000108500 0.000000157 6 6 -0.000024982 0.000054561 0.000121972 7 7 -0.000070067 -0.000043685 -0.000005135 8 6 0.000583782 -0.000337714 -0.000544498 9 1 0.000053311 -0.000033571 0.000018717 10 1 0.000074537 0.000007108 -0.000055937 11 1 -0.000019524 -0.000428412 0.000075646 12 8 0.000171569 -0.002686553 0.000077041 13 1 0.000087226 0.000035549 -0.000058687 14 1 0.000032265 -0.000016819 -0.000041267 15 1 -0.000034059 0.000033361 0.000034977 ------------------------------------------------------------------- Cartesian Forces: Max 0.009873170 RMS 0.002119075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004953164 RMS 0.000981359 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 51 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00725 0.01119 0.01742 0.01794 0.02025 Eigenvalues --- 0.02442 0.02800 0.03020 0.03524 0.03802 Eigenvalues --- 0.04086 0.11418 0.12341 0.12811 0.13671 Eigenvalues --- 0.15376 0.15883 0.19257 0.20271 0.21501 Eigenvalues --- 0.22919 0.24208 0.25587 0.29736 0.34217 Eigenvalues --- 0.34940 0.35153 0.35358 0.35554 0.42340 Eigenvalues --- 0.43876 0.44433 0.46502 0.46944 0.48879 Eigenvalues --- 0.52231 0.59260 0.895421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.24273270D-04 EMin= 7.24555670D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02197506 RMS(Int)= 0.00051549 Iteration 2 RMS(Cart)= 0.00056428 RMS(Int)= 0.00012157 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00012157 Iteration 1 RMS(Cart)= 0.00000519 RMS(Int)= 0.00000276 Iteration 2 RMS(Cart)= 0.00000283 RMS(Int)= 0.00000308 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000348 Iteration 4 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58773 -0.00009 0.00000 -0.00221 -0.00221 2.58552 R2 1.91097 -0.00002 0.00000 -0.00002 -0.00002 1.91095 R3 1.90651 -0.00004 0.00000 -0.00015 -0.00015 1.90636 R4 2.84828 0.00026 0.00000 0.00254 0.00254 2.85083 R5 2.30845 0.00015 0.00000 -0.00019 -0.00019 2.30825 R6 2.64853 -0.00013 0.00000 -0.00064 -0.00061 2.64791 R7 2.64134 -0.00004 0.00000 -0.00080 -0.00078 2.64056 R8 2.52473 0.00001 0.00000 0.00048 0.00048 2.52521 R9 2.05688 0.00006 0.00000 0.00022 0.00022 2.05710 R10 2.63650 0.00006 0.00000 0.00031 0.00029 2.63678 R11 2.63404 -0.00003 0.00000 0.00017 0.00017 2.63421 R12 2.05218 0.00000 0.00000 -0.00012 -0.00012 2.05206 R13 2.53165 0.00009 0.00000 -0.00026 -0.00029 2.53137 R14 2.05743 -0.00001 0.00000 0.00012 0.00012 2.05754 R15 2.05427 0.00000 0.00000 -0.00004 -0.00004 2.05424 A1 2.05694 -0.00012 0.00000 0.00508 0.00473 2.06167 A2 2.12394 0.00013 0.00000 0.00351 0.00316 2.12709 A3 2.06909 0.00006 0.00000 0.00329 0.00292 2.07201 A4 1.99461 -0.00024 0.00000 0.00077 0.00041 1.99502 A5 2.14421 0.00061 0.00000 0.00326 0.00290 2.14711 A6 2.14173 -0.00008 0.00000 -0.00065 -0.00101 2.14072 A7 2.08675 -0.00042 0.00000 0.00337 0.00313 2.08988 A8 2.13700 0.00027 0.00000 -0.00261 -0.00286 2.13414 A9 2.05785 0.00024 0.00000 0.00125 0.00111 2.05896 A10 2.16176 -0.00019 0.00000 -0.00040 -0.00036 2.16140 A11 2.08912 0.00016 0.00000 0.00153 0.00151 2.09063 A12 2.03228 0.00004 0.00000 -0.00112 -0.00114 2.03114 A13 2.06757 -0.00006 0.00000 0.00034 0.00033 2.06790 A14 2.10165 0.00003 0.00000 -0.00041 -0.00041 2.10124 A15 2.11395 0.00004 0.00000 0.00008 0.00008 2.11403 A16 2.15729 0.00000 0.00000 -0.00008 -0.00011 2.15718 A17 2.10150 0.00001 0.00000 -0.00009 -0.00008 2.10142 A18 2.02438 -0.00001 0.00000 0.00019 0.00020 2.02458 A19 2.04791 0.00008 0.00000 -0.00004 -0.00004 2.04787 A20 2.07332 -0.00004 0.00000 -0.00064 -0.00059 2.07272 A21 2.10008 0.00008 0.00000 0.00068 0.00066 2.10074 A22 2.10966 -0.00003 0.00000 -0.00001 -0.00003 2.10963 D1 3.02347 0.00213 0.00000 0.03729 0.03737 3.06084 D2 -0.04214 -0.00217 0.00000 -0.01145 -0.01145 -0.05359 D3 0.16001 0.00181 0.00000 -0.01186 -0.01185 0.14816 D4 -2.90559 -0.00249 0.00000 -0.06060 -0.06068 -2.96627 D5 -1.91986 -0.00495 0.00000 0.00000 0.00001 -1.91986 D6 1.16003 -0.00317 0.00000 0.03926 0.03927 1.19930 D7 1.14586 -0.00063 0.00000 0.04885 0.04882 1.19468 D8 -2.05743 0.00115 0.00000 0.08812 0.08808 -1.96935 D9 3.10673 0.00081 0.00000 0.02344 0.02351 3.13024 D10 -0.04237 0.00091 0.00000 0.02544 0.02550 -0.01687 D11 0.02405 -0.00089 0.00000 -0.01391 -0.01393 0.01013 D12 -3.12505 -0.00080 0.00000 -0.01191 -0.01194 -3.13699 D13 -3.12109 -0.00087 0.00000 -0.02467 -0.02461 3.13748 D14 0.03749 -0.00100 0.00000 -0.02702 -0.02698 0.01052 D15 -0.04023 0.00085 0.00000 0.01405 0.01406 -0.02617 D16 3.11836 0.00072 0.00000 0.01170 0.01169 3.13006 D17 0.00356 0.00034 0.00000 0.00485 0.00486 0.00841 D18 -3.13075 0.00025 0.00000 0.00290 0.00292 -3.12783 D19 -0.00233 -0.00022 0.00000 -0.00314 -0.00315 -0.00548 D20 3.13290 0.00006 0.00000 0.00115 0.00114 3.13404 D21 -3.13734 -0.00030 0.00000 -0.00415 -0.00415 -3.14148 D22 -0.00211 -0.00001 0.00000 0.00014 0.00014 -0.00197 D23 0.03033 -0.00035 0.00000 -0.00624 -0.00623 0.02410 D24 -3.12836 -0.00022 0.00000 -0.00387 -0.00385 -3.13221 D25 -3.11790 -0.00027 0.00000 -0.00522 -0.00522 -3.12312 D26 0.00660 -0.00014 0.00000 -0.00285 -0.00284 0.00376 D27 -0.01478 0.00023 0.00000 0.00394 0.00394 -0.01084 D28 3.13292 -0.00004 0.00000 -0.00017 -0.00017 3.13275 Item Value Threshold Converged? Maximum Force 0.001627 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.112021 0.001800 NO RMS Displacement 0.021863 0.001200 NO Predicted change in Energy=-1.657307D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.709231 0.016195 1.046792 2 6 0 0.584084 -0.105112 0.617163 3 6 0 1.615146 0.002214 1.713175 4 6 0 2.446162 1.128547 1.777897 5 6 0 2.742428 -0.806548 3.674053 6 6 0 3.517479 0.353283 3.642076 7 7 0 3.376602 1.313715 2.718985 8 6 0 1.761878 -0.977940 2.698205 9 1 0 1.130145 -1.862564 2.691546 10 1 0 -1.443634 0.024626 0.351692 11 1 0 -0.933247 0.288574 1.991943 12 8 0 0.883877 -0.257530 -0.557101 13 1 0 2.354031 1.912307 1.028083 14 1 0 4.287343 0.522426 4.393206 15 1 0 2.901112 -1.552190 4.447374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.368196 0.000000 3 C 2.418055 1.508592 0.000000 4 C 3.424667 2.517251 1.401214 0.000000 5 C 4.415128 3.807235 2.402063 2.725394 0.000000 6 C 4.971339 4.238518 2.731809 2.285589 1.395326 7 N 4.601502 3.772120 2.415454 1.336284 2.410363 8 C 3.133984 2.545538 1.397326 2.398437 1.393963 9 H 3.101332 2.773064 2.160980 3.393140 2.163318 10 H 1.011229 2.049134 3.348175 4.287565 5.408517 11 H 1.008803 2.085019 2.579538 3.488806 4.188003 12 O 2.277146 1.221476 2.399244 3.132756 4.653847 13 H 3.602661 2.715059 2.159573 1.088572 3.813684 14 H 6.034941 5.326015 3.820187 3.255330 2.161045 15 H 5.201766 4.704590 3.397900 3.810438 1.085904 6 7 8 9 10 6 C 0.000000 7 N 1.339542 0.000000 8 C 2.396911 2.803471 0.000000 9 H 3.393059 3.890511 1.087056 0.000000 10 H 5.962155 5.522727 4.097142 3.957366 0.000000 11 H 4.747219 4.489354 3.060484 3.061768 1.737984 12 O 4.994200 4.406272 3.447738 3.631872 2.514523 13 H 3.258394 2.064732 3.390204 4.302866 4.294544 14 H 1.088805 2.063638 3.391474 4.307171 7.030345 15 H 2.158527 3.380359 2.164996 2.513083 6.175579 11 12 13 14 15 11 H 0.000000 12 O 3.177703 0.000000 13 H 3.791007 3.063062 0.000000 14 H 5.751114 6.057842 4.122320 0.000000 15 H 4.911197 5.548887 4.898325 2.495716 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8675388 1.1445778 1.0068732 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.2539243024 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 off. 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-13362/138611/Gau-16077.chk" B after Tr= 0.003102 -0.015616 0.003994 Rot= 0.999994 0.003023 0.000435 0.001435 Ang= 0.39 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.980218235 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000187574 -0.002943897 0.000577417 2 6 0.001175653 0.003556371 -0.001623308 3 6 -0.003171497 0.001083841 0.002795041 4 6 0.002083755 -0.001383078 -0.001728511 5 6 -0.000063554 0.000080448 0.000014827 6 6 0.000007106 -0.000136744 0.000043476 7 7 -0.000050920 0.000062992 -0.000141820 8 6 0.000162017 -0.000141529 0.000016936 9 1 0.000007649 0.000001406 0.000018479 10 1 0.000071332 -0.000024114 -0.000005354 11 1 0.000025723 -0.000011892 -0.000035221 12 8 -0.000019156 -0.000113786 0.000088387 13 1 0.000025966 0.000005263 -0.000006069 14 1 -0.000043359 0.000013679 -0.000029515 15 1 -0.000023140 -0.000048961 0.000015234 ------------------------------------------------------------------- Cartesian Forces: Max 0.003556371 RMS 0.001096752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003222978 RMS 0.000594426 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 51 out of 73 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= -1.70D-04 DEPred=-1.66D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 6.5643D-01 4.2946D-01 Trust test= 1.03D+00 RLast= 1.43D-01 DXMaxT set to 4.29D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00726 0.01099 0.01737 0.01794 0.02008 Eigenvalues --- 0.02443 0.02796 0.03026 0.03524 0.03803 Eigenvalues --- 0.04008 0.11412 0.12342 0.12811 0.13670 Eigenvalues --- 0.15381 0.15884 0.19270 0.20291 0.21548 Eigenvalues --- 0.22964 0.24208 0.25586 0.29737 0.34233 Eigenvalues --- 0.34944 0.35154 0.35358 0.35556 0.42361 Eigenvalues --- 0.43879 0.44435 0.46503 0.46942 0.48877 Eigenvalues --- 0.52219 0.59260 0.895541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.82480610D-07 EMin= 7.26066013D-03 Quartic linear search produced a step of 0.05529. Iteration 1 RMS(Cart)= 0.00157784 RMS(Int)= 0.00000746 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000706 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000706 Iteration 1 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58552 -0.00001 -0.00012 0.00018 0.00006 2.58558 R2 1.91095 -0.00005 0.00000 -0.00007 -0.00007 1.91087 R3 1.90636 -0.00004 -0.00001 -0.00008 -0.00009 1.90627 R4 2.85083 -0.00004 0.00014 -0.00011 0.00003 2.85086 R5 2.30825 -0.00008 -0.00001 -0.00014 -0.00015 2.30810 R6 2.64791 0.00000 -0.00003 -0.00001 -0.00004 2.64787 R7 2.64056 0.00010 -0.00004 0.00027 0.00023 2.64079 R8 2.52521 -0.00009 0.00003 -0.00018 -0.00015 2.52506 R9 2.05710 0.00001 0.00001 0.00002 0.00003 2.05714 R10 2.63678 -0.00004 0.00002 -0.00013 -0.00012 2.63666 R11 2.63421 -0.00010 0.00001 -0.00017 -0.00016 2.63405 R12 2.05206 0.00004 -0.00001 0.00011 0.00011 2.05217 R13 2.53137 0.00012 -0.00002 0.00025 0.00024 2.53160 R14 2.05754 -0.00005 0.00001 -0.00014 -0.00013 2.05741 R15 2.05424 -0.00001 0.00000 -0.00003 -0.00004 2.05420 A1 2.06167 -0.00006 0.00026 -0.00052 -0.00028 2.06139 A2 2.12709 0.00001 0.00017 -0.00012 0.00003 2.12712 A3 2.07201 0.00005 0.00016 0.00032 0.00046 2.07247 A4 1.99502 -0.00014 0.00002 -0.00065 -0.00065 1.99437 A5 2.14711 0.00013 0.00016 0.00018 0.00032 2.14743 A6 2.14072 0.00006 -0.00006 0.00047 0.00040 2.14111 A7 2.08988 0.00008 0.00017 0.00067 0.00083 2.09071 A8 2.13414 -0.00009 -0.00016 -0.00066 -0.00084 2.13330 A9 2.05896 0.00004 0.00006 0.00001 0.00006 2.05902 A10 2.16140 -0.00005 -0.00002 -0.00009 -0.00010 2.16130 A11 2.09063 0.00004 0.00008 0.00017 0.00025 2.09088 A12 2.03114 0.00000 -0.00006 -0.00009 -0.00015 2.03099 A13 2.06790 -0.00003 0.00002 -0.00014 -0.00012 2.06779 A14 2.10124 0.00006 -0.00002 0.00034 0.00031 2.10155 A15 2.11403 -0.00003 0.00000 -0.00019 -0.00019 2.11384 A16 2.15718 0.00004 -0.00001 0.00012 0.00011 2.15729 A17 2.10142 -0.00001 0.00000 0.00008 0.00008 2.10150 A18 2.02458 -0.00003 0.00001 -0.00020 -0.00019 2.02439 A19 2.04787 0.00000 0.00000 0.00003 0.00002 2.04790 A20 2.07272 0.00001 -0.00003 0.00011 0.00008 2.07280 A21 2.10074 0.00001 0.00004 -0.00006 -0.00002 2.10072 A22 2.10963 -0.00002 0.00000 -0.00004 -0.00004 2.10959 D1 3.06084 0.00093 0.00207 0.00062 0.00270 3.06353 D2 -0.05359 -0.00091 -0.00063 0.00043 -0.00020 -0.05379 D3 0.14816 0.00092 -0.00066 0.00221 0.00156 0.14971 D4 -2.96627 -0.00092 -0.00335 0.00202 -0.00134 -2.96761 D5 -1.91986 -0.00322 0.00000 0.00000 0.00000 -1.91986 D6 1.19930 -0.00206 0.00217 0.00079 0.00296 1.20226 D7 1.19468 -0.00138 0.00270 0.00019 0.00289 1.19756 D8 -1.96935 -0.00022 0.00487 0.00097 0.00584 -1.96351 D9 3.13024 0.00055 0.00130 0.00000 0.00130 3.13155 D10 -0.01687 0.00061 0.00141 -0.00024 0.00117 -0.01570 D11 0.01013 -0.00055 -0.00077 -0.00075 -0.00152 0.00861 D12 -3.13699 -0.00050 -0.00066 -0.00099 -0.00165 -3.13864 D13 3.13748 -0.00059 -0.00136 0.00079 -0.00057 3.13691 D14 0.01052 -0.00068 -0.00149 -0.00038 -0.00187 0.00865 D15 -0.02617 0.00055 0.00078 0.00157 0.00235 -0.02382 D16 3.13006 0.00046 0.00065 0.00040 0.00105 3.13110 D17 0.00841 0.00021 0.00027 -0.00028 -0.00001 0.00840 D18 -3.12783 0.00015 0.00016 -0.00005 0.00011 -3.12771 D19 -0.00548 -0.00011 -0.00017 0.00038 0.00021 -0.00527 D20 3.13404 0.00003 0.00006 -0.00007 -0.00001 3.13403 D21 -3.14148 -0.00019 -0.00023 -0.00043 -0.00066 3.14105 D22 -0.00197 -0.00005 0.00001 -0.00089 -0.00088 -0.00285 D23 0.02410 -0.00025 -0.00034 -0.00141 -0.00175 0.02235 D24 -3.13221 -0.00015 -0.00021 -0.00024 -0.00045 -3.13265 D25 -3.12312 -0.00017 -0.00029 -0.00059 -0.00088 -3.12400 D26 0.00376 -0.00007 -0.00016 0.00058 0.00043 0.00419 D27 -0.01084 0.00014 0.00022 0.00047 0.00069 -0.01015 D28 3.13275 0.00001 -0.00001 0.00091 0.00090 3.13365 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.007668 0.001800 NO RMS Displacement 0.001578 0.001200 NO Predicted change in Energy=-9.197121D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.709278 0.017025 1.047078 2 6 0 0.583958 -0.104921 0.617286 3 6 0 1.614573 0.003581 1.713627 4 6 0 2.446115 1.129495 1.778394 5 6 0 2.742351 -0.806748 3.673679 6 6 0 3.517355 0.353052 3.642192 7 7 0 3.376778 1.313891 2.719298 8 6 0 1.762309 -0.977862 2.697395 9 1 0 1.130846 -1.862650 2.690036 10 1 0 -1.443786 0.022382 0.352113 11 1 0 -0.933073 0.291717 1.991559 12 8 0 0.883671 -0.261588 -0.556356 13 1 0 2.354452 1.913558 1.028812 14 1 0 4.286868 0.522171 4.393585 15 1 0 2.901036 -1.553103 4.446389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.368229 0.000000 3 C 2.417592 1.508610 0.000000 4 C 3.424751 2.517853 1.401192 0.000000 5 C 4.414904 3.806935 2.402149 2.725600 0.000000 6 C 4.971112 4.238468 2.731679 2.285643 1.395262 7 N 4.601525 3.772443 2.415296 1.336202 2.410487 8 C 3.134021 2.545072 1.397446 2.398564 1.393877 9 H 3.101378 2.772181 2.161061 3.393222 2.163199 10 H 1.011191 2.048968 3.347780 4.288508 5.407772 11 H 1.008754 2.085026 2.578909 3.488012 4.188663 12 O 2.277303 1.221396 2.399449 3.134868 4.652428 13 H 3.603278 2.716295 2.159724 1.088590 3.813902 14 H 6.034547 5.325901 3.819983 3.255217 2.160978 15 H 5.201441 4.704053 3.397976 3.810707 1.085960 6 7 8 9 10 6 C 0.000000 7 N 1.339667 0.000000 8 C 2.396698 2.803413 0.000000 9 H 3.392839 3.890434 1.087037 0.000000 10 H 5.962120 5.523531 4.096325 3.955750 0.000000 11 H 4.747069 4.488793 3.061882 3.064136 1.738146 12 O 4.994184 4.407678 3.445569 3.628161 2.514559 13 H 3.258416 2.064580 3.390445 4.303095 4.296636 14 H 1.088735 2.063570 3.391248 4.306963 7.030197 15 H 2.158705 3.380655 2.164851 2.512801 6.174360 11 12 13 14 15 11 H 0.000000 12 O 3.177826 0.000000 13 H 3.790129 3.067118 0.000000 14 H 5.750707 6.057883 4.122121 0.000000 15 H 4.912224 5.546641 4.898605 2.496014 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8672524 1.1443587 1.0070978 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.2528910018 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 off. 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-13362/138611/Gau-16077.chk" B after Tr= -0.000164 -0.001267 0.000354 Rot= 1.000000 0.000189 -0.000007 0.000066 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.980219189 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000115936 -0.002897175 0.000417415 2 6 0.001085783 0.003310713 -0.001379336 3 6 -0.002963812 0.000965950 0.002685410 4 6 0.002003768 -0.001387138 -0.001736382 5 6 -0.000005395 0.000006929 -0.000007359 6 6 0.000004795 0.000003371 0.000003631 7 7 0.000002705 -0.000000960 0.000002448 8 6 0.000003186 0.000004047 0.000008092 9 1 0.000000286 -0.000005023 0.000004063 10 1 0.000004433 0.000009982 0.000002803 11 1 0.000001044 0.000002173 -0.000008859 12 8 -0.000009841 -0.000011775 0.000012605 13 1 -0.000002711 -0.000001848 -0.000000650 14 1 0.000001234 0.000003274 -0.000005819 15 1 -0.000009539 -0.000002520 0.000001938 ------------------------------------------------------------------- Cartesian Forces: Max 0.003310713 RMS 0.001038242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003122409 RMS 0.000573957 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 51 out of 73 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= -9.54D-07 DEPred=-9.20D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 9.53D-03 DXMaxT set to 4.29D-01 ITU= 0 1 0 Eigenvalues --- 0.00743 0.01084 0.01757 0.01801 0.01996 Eigenvalues --- 0.02443 0.02797 0.03027 0.03518 0.03788 Eigenvalues --- 0.03945 0.11419 0.12337 0.12800 0.13651 Eigenvalues --- 0.15285 0.15878 0.19250 0.19969 0.21400 Eigenvalues --- 0.22929 0.24180 0.25590 0.29787 0.34300 Eigenvalues --- 0.34963 0.35171 0.35370 0.35533 0.42299 Eigenvalues --- 0.43873 0.44447 0.46499 0.46944 0.48825 Eigenvalues --- 0.52346 0.59264 0.894521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.86797991D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04362 -0.04362 Iteration 1 RMS(Cart)= 0.00018279 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58558 -0.00002 0.00000 0.00001 0.00001 2.58559 R2 1.91087 0.00000 0.00000 0.00000 0.00000 1.91088 R3 1.90627 -0.00001 0.00000 0.00000 0.00000 1.90627 R4 2.85086 0.00000 0.00000 0.00002 0.00002 2.85088 R5 2.30810 -0.00001 -0.00001 -0.00002 -0.00003 2.30808 R6 2.64787 -0.00001 0.00000 -0.00002 -0.00002 2.64785 R7 2.64079 0.00000 0.00001 0.00001 0.00002 2.64081 R8 2.52506 0.00001 -0.00001 0.00002 0.00001 2.52507 R9 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R10 2.63666 0.00001 -0.00001 0.00002 0.00001 2.63668 R11 2.63405 -0.00001 -0.00001 -0.00003 -0.00004 2.63401 R12 2.05217 0.00000 0.00000 0.00000 0.00001 2.05217 R13 2.53160 0.00000 0.00001 -0.00002 -0.00001 2.53160 R14 2.05741 0.00000 -0.00001 0.00000 -0.00001 2.05740 R15 2.05420 0.00000 0.00000 0.00001 0.00001 2.05421 A1 2.06139 0.00000 -0.00001 -0.00005 -0.00006 2.06133 A2 2.12712 0.00000 0.00000 -0.00008 -0.00007 2.12705 A3 2.07247 0.00000 0.00002 -0.00010 -0.00008 2.07238 A4 1.99437 0.00000 -0.00003 -0.00004 -0.00007 1.99430 A5 2.14743 0.00004 0.00001 0.00000 0.00001 2.14745 A6 2.14111 0.00000 0.00002 0.00004 0.00006 2.14117 A7 2.09071 0.00003 0.00004 0.00016 0.00019 2.09090 A8 2.13330 -0.00003 -0.00004 -0.00013 -0.00016 2.13314 A9 2.05902 0.00001 0.00000 -0.00003 -0.00003 2.05899 A10 2.16130 0.00000 0.00000 0.00001 0.00001 2.16131 A11 2.09088 0.00000 0.00001 -0.00001 0.00000 2.09088 A12 2.03099 0.00000 -0.00001 0.00000 -0.00001 2.03099 A13 2.06779 0.00000 -0.00001 0.00001 0.00001 2.06779 A14 2.10155 0.00001 0.00001 0.00005 0.00007 2.10162 A15 2.11384 -0.00001 -0.00001 -0.00006 -0.00007 2.11376 A16 2.15729 0.00000 0.00000 -0.00003 -0.00003 2.15727 A17 2.10150 0.00000 0.00000 0.00003 0.00004 2.10154 A18 2.02439 0.00000 -0.00001 0.00000 -0.00001 2.02438 A19 2.04790 0.00000 0.00000 0.00001 0.00002 2.04791 A20 2.07280 0.00000 0.00000 0.00002 0.00003 2.07283 A21 2.10072 0.00001 0.00000 0.00001 0.00001 2.10072 A22 2.10959 -0.00001 0.00000 -0.00003 -0.00003 2.10955 D1 3.06353 0.00085 0.00012 -0.00059 -0.00048 3.06306 D2 -0.05379 -0.00087 -0.00001 -0.00070 -0.00071 -0.05450 D3 0.14971 0.00086 0.00007 0.00056 0.00063 0.15034 D4 -2.96761 -0.00086 -0.00006 0.00046 0.00040 -2.96721 D5 -1.91986 -0.00312 0.00000 0.00000 0.00000 -1.91986 D6 1.20226 -0.00201 0.00013 -0.00012 0.00001 1.20226 D7 1.19756 -0.00141 0.00013 0.00010 0.00023 1.19779 D8 -1.96351 -0.00030 0.00025 -0.00002 0.00024 -1.96327 D9 3.13155 0.00054 0.00006 -0.00007 -0.00001 3.13153 D10 -0.01570 0.00060 0.00005 0.00004 0.00009 -0.01561 D11 0.00861 -0.00052 -0.00007 0.00004 -0.00002 0.00859 D12 -3.13864 -0.00046 -0.00007 0.00015 0.00008 -3.13856 D13 3.13691 -0.00059 -0.00002 0.00009 0.00006 3.13697 D14 0.00865 -0.00065 -0.00008 0.00016 0.00008 0.00873 D15 -0.02382 0.00050 0.00010 -0.00003 0.00007 -0.02375 D16 3.13110 0.00044 0.00005 0.00004 0.00009 3.13119 D17 0.00840 0.00021 0.00000 -0.00001 -0.00001 0.00839 D18 -3.12771 0.00014 0.00001 -0.00012 -0.00011 -3.12783 D19 -0.00527 -0.00012 0.00001 0.00005 0.00006 -0.00521 D20 3.13403 0.00002 0.00000 0.00007 0.00007 3.13410 D21 3.14105 -0.00018 -0.00003 0.00006 0.00003 3.14108 D22 -0.00285 -0.00004 -0.00004 0.00008 0.00004 -0.00280 D23 0.02235 -0.00020 -0.00008 -0.00001 -0.00009 0.02226 D24 -3.13265 -0.00014 -0.00002 -0.00009 -0.00011 -3.13276 D25 -3.12400 -0.00014 -0.00004 -0.00002 -0.00006 -3.12406 D26 0.00419 -0.00008 0.00002 -0.00010 -0.00008 0.00411 D27 -0.01015 0.00012 0.00003 -0.00004 -0.00001 -0.01016 D28 3.13365 -0.00002 0.00004 -0.00005 -0.00002 3.13363 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000734 0.001800 YES RMS Displacement 0.000183 0.001200 YES Predicted change in Energy=-3.159009D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3682 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0112 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0088 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5086 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2214 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4012 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3974 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3362 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0886 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3953 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3939 -DE/DX = 0.0 ! ! R12 R(5,15) 1.086 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3397 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0887 -DE/DX = 0.0 ! ! R15 R(8,9) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,10) 118.109 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.8753 -DE/DX = 0.0 ! ! A3 A(10,1,11) 118.7436 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.269 -DE/DX = 0.0 ! ! A5 A(1,2,12) 123.0389 -DE/DX = 0.0 ! ! A6 A(3,2,12) 122.6767 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.7887 -DE/DX = 0.0 ! ! A8 A(2,3,8) 122.2291 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.9731 -DE/DX = 0.0 ! ! A10 A(3,4,7) 123.8331 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.7988 -DE/DX = 0.0 ! ! A12 A(7,4,13) 116.3674 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.4754 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.4101 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.114 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.6037 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.407 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.9892 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.3359 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.7628 -DE/DX = 0.0 ! ! A21 A(3,8,9) 120.3622 -DE/DX = 0.0 ! ! A22 A(5,8,9) 120.8705 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 175.5274 -DE/DX = 0.0008 ! ! D2 D(10,1,2,12) -3.082 -DE/DX = -0.0009 ! ! D3 D(11,1,2,3) 8.5779 -DE/DX = 0.0009 ! ! D4 D(11,1,2,12) -170.0315 -DE/DX = -0.0009 ! ! D5 D(1,2,3,4) -109.9998 -DE/DX = -0.0031 ! ! D6 D(1,2,3,8) 68.8842 -DE/DX = -0.002 ! ! D7 D(12,2,3,4) 68.6152 -DE/DX = -0.0014 ! ! D8 D(12,2,3,8) -112.5007 -DE/DX = -0.0003 ! ! D9 D(2,3,4,7) 179.4243 -DE/DX = 0.0005 ! ! D10 D(2,3,4,13) -0.8997 -DE/DX = 0.0006 ! ! D11 D(8,3,4,7) 0.4932 -DE/DX = -0.0005 ! ! D12 D(8,3,4,13) -179.8307 -DE/DX = -0.0005 ! ! D13 D(2,3,8,5) 179.7316 -DE/DX = -0.0006 ! ! D14 D(2,3,8,9) 0.4957 -DE/DX = -0.0007 ! ! D15 D(4,3,8,5) -1.365 -DE/DX = 0.0005 ! ! D16 D(4,3,8,9) 179.3991 -DE/DX = 0.0004 ! ! D17 D(3,4,7,6) 0.4814 -DE/DX = 0.0002 ! ! D18 D(13,4,7,6) -179.2048 -DE/DX = 0.0001 ! ! D19 D(8,5,6,7) -0.3017 -DE/DX = -0.0001 ! ! D20 D(8,5,6,14) 179.5665 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) 179.9687 -DE/DX = -0.0002 ! ! D22 D(15,5,6,14) -0.163 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) 1.2804 -DE/DX = -0.0002 ! ! D24 D(6,5,8,9) -179.4877 -DE/DX = -0.0001 ! ! D25 D(15,5,8,3) -178.9921 -DE/DX = -0.0001 ! ! D26 D(15,5,8,9) 0.2398 -DE/DX = -0.0001 ! ! D27 D(5,6,7,4) -0.5817 -DE/DX = 0.0001 ! ! D28 D(14,6,7,4) 179.5447 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01502850 RMS(Int)= 0.00798777 Iteration 2 RMS(Cart)= 0.00018000 RMS(Int)= 0.00798698 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00798698 Iteration 1 RMS(Cart)= 0.00819264 RMS(Int)= 0.00434827 Iteration 2 RMS(Cart)= 0.00446445 RMS(Int)= 0.00485710 Iteration 3 RMS(Cart)= 0.00243128 RMS(Int)= 0.00548500 Iteration 4 RMS(Cart)= 0.00132354 RMS(Int)= 0.00589815 Iteration 5 RMS(Cart)= 0.00072035 RMS(Int)= 0.00613953 Iteration 6 RMS(Cart)= 0.00039201 RMS(Int)= 0.00627514 Iteration 7 RMS(Cart)= 0.00021332 RMS(Int)= 0.00635011 Iteration 8 RMS(Cart)= 0.00011607 RMS(Int)= 0.00639124 Iteration 9 RMS(Cart)= 0.00006316 RMS(Int)= 0.00641371 Iteration 10 RMS(Cart)= 0.00003437 RMS(Int)= 0.00642597 Iteration 11 RMS(Cart)= 0.00001870 RMS(Int)= 0.00643264 Iteration 12 RMS(Cart)= 0.00001017 RMS(Int)= 0.00643628 Iteration 13 RMS(Cart)= 0.00000554 RMS(Int)= 0.00643826 Iteration 14 RMS(Cart)= 0.00000301 RMS(Int)= 0.00643934 Iteration 15 RMS(Cart)= 0.00000164 RMS(Int)= 0.00643992 Iteration 16 RMS(Cart)= 0.00000089 RMS(Int)= 0.00644024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.702206 0.049886 1.045974 2 6 0 0.583571 -0.138701 0.617401 3 6 0 1.622012 -0.022859 1.705597 4 6 0 2.425238 1.122807 1.782571 5 6 0 2.753258 -0.813575 3.672094 6 6 0 3.506711 0.360401 3.646218 7 7 0 3.348897 1.322253 2.727303 8 6 0 1.780156 -1.000435 2.691772 9 1 0 1.162931 -1.895212 2.682156 10 1 0 -1.436934 0.075184 0.351656 11 1 0 -0.911635 0.353385 1.984963 12 8 0 0.873608 -0.307575 -0.556972 13 1 0 2.316862 1.910244 1.038757 14 1 0 4.269879 0.542283 4.401098 15 1 0 2.921826 -1.558086 4.444503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.368380 0.000000 3 C 2.417103 1.508625 0.000000 4 C 3.387424 2.518086 1.401303 0.000000 5 C 4.425190 3.807118 2.402511 2.725339 0.000000 6 C 4.957084 4.238818 2.732213 2.285613 1.395200 7 N 4.566971 3.772678 2.415645 1.336205 2.410224 8 C 3.158156 2.545077 1.397571 2.398111 1.393871 9 H 3.152655 2.772039 2.161047 3.392803 2.163112 10 H 1.011208 2.049099 3.346628 4.249871 5.419678 11 H 1.008797 2.085189 2.576620 3.430407 4.199958 12 O 2.276051 1.221390 2.400082 3.150716 4.655547 13 H 3.546232 2.716618 2.159718 1.088605 3.813672 14 H 6.018384 5.326253 3.820512 3.255210 2.161004 15 H 5.221990 4.704125 3.398241 3.810469 1.085968 6 7 8 9 10 6 C 0.000000 7 N 1.339578 0.000000 8 C 2.396630 2.803051 0.000000 9 H 3.392714 3.890060 1.087053 0.000000 10 H 5.947698 5.486625 4.121016 4.009113 0.000000 11 H 4.720339 4.431919 3.094858 3.137847 1.738110 12 O 5.004621 4.423783 3.443287 3.618874 2.512113 13 H 3.258314 2.064465 3.390069 4.302768 4.234446 14 H 1.088738 2.063529 3.391238 4.306886 7.013122 15 H 2.158690 3.380461 2.164821 2.512614 6.198206 11 12 13 14 15 11 H 0.000000 12 O 3.175751 0.000000 13 H 3.707062 3.089992 0.000000 14 H 5.720269 6.069545 4.122006 0.000000 15 H 4.939482 5.547407 4.898408 2.496134 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8669951 1.1396093 1.0118692 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.2551615323 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 off. 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-13362/138611/Gau-16077.chk" B after Tr= -0.002977 -0.032156 -0.001267 Rot= 0.999998 0.001768 0.000277 -0.000635 Ang= 0.22 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.979498374 A.U. after 13 cycles NFock= 13 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000247442 -0.004124698 0.001061950 2 6 0.001684995 0.009318591 -0.003285522 3 6 -0.004390928 -0.000144548 0.004835156 4 6 0.002181380 -0.001492066 -0.002399305 5 6 -0.000006472 -0.000100978 -0.000002987 6 6 -0.000039915 0.000060145 0.000107209 7 7 -0.000039712 -0.000070929 0.000008759 8 6 0.000666059 -0.000314129 -0.000521367 9 1 0.000065934 -0.000033830 0.000005700 10 1 0.000077983 0.000014471 -0.000052048 11 1 -0.000034290 -0.000416007 0.000073483 12 8 0.000017800 -0.002742400 0.000223521 13 1 0.000075647 0.000024886 -0.000056044 14 1 0.000029198 -0.000014008 -0.000038544 15 1 -0.000040237 0.000035501 0.000040038 ------------------------------------------------------------------- Cartesian Forces: Max 0.009318591 RMS 0.002015070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004407249 RMS 0.000892180 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 52 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00743 0.01084 0.01758 0.01801 0.01996 Eigenvalues --- 0.02443 0.02797 0.03028 0.03518 0.03790 Eigenvalues --- 0.03946 0.11417 0.12337 0.12799 0.13651 Eigenvalues --- 0.15283 0.15878 0.19243 0.19965 0.21383 Eigenvalues --- 0.22910 0.24178 0.25585 0.29788 0.34282 Eigenvalues --- 0.34959 0.35167 0.35369 0.35530 0.42287 Eigenvalues --- 0.43866 0.44444 0.46498 0.46944 0.48825 Eigenvalues --- 0.52351 0.59263 0.894531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.56634597D-04 EMin= 7.43312911D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02379467 RMS(Int)= 0.00057871 Iteration 2 RMS(Cart)= 0.00062009 RMS(Int)= 0.00011896 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00011896 Iteration 1 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58586 -0.00009 0.00000 -0.00176 -0.00176 2.58410 R2 1.91091 -0.00002 0.00000 -0.00001 -0.00001 1.91089 R3 1.90635 -0.00005 0.00000 -0.00019 -0.00019 1.90616 R4 2.85089 0.00024 0.00000 0.00248 0.00248 2.85336 R5 2.30809 0.00017 0.00000 -0.00058 -0.00058 2.30751 R6 2.64808 -0.00011 0.00000 -0.00082 -0.00079 2.64729 R7 2.64103 -0.00001 0.00000 -0.00024 -0.00021 2.64081 R8 2.52506 0.00002 0.00000 0.00045 0.00045 2.52551 R9 2.05717 0.00005 0.00000 0.00028 0.00028 2.05745 R10 2.63655 0.00003 0.00000 0.00029 0.00026 2.63680 R11 2.63403 -0.00002 0.00000 -0.00041 -0.00041 2.63362 R12 2.05218 0.00000 0.00000 0.00005 0.00005 2.05223 R13 2.53144 0.00005 0.00000 -0.00028 -0.00031 2.53113 R14 2.05742 -0.00001 0.00000 -0.00010 -0.00010 2.05732 R15 2.05423 -0.00001 0.00000 0.00001 0.00001 2.05424 A1 2.06136 -0.00011 0.00000 0.00334 0.00317 2.06453 A2 2.12711 0.00011 0.00000 0.00169 0.00152 2.12862 A3 2.07230 0.00006 0.00000 0.00176 0.00158 2.07388 A4 1.99357 -0.00024 0.00000 -0.00046 -0.00090 1.99266 A5 2.14519 0.00053 0.00000 0.00313 0.00270 2.14789 A6 2.14208 -0.00003 0.00000 0.00084 0.00041 2.14248 A7 2.09088 -0.00045 0.00000 0.00589 0.00560 2.09649 A8 2.13313 0.00036 0.00000 -0.00460 -0.00488 2.12825 A9 2.05811 0.00016 0.00000 0.00048 0.00031 2.05842 A10 2.16168 -0.00015 0.00000 -0.00008 -0.00003 2.16165 A11 2.09069 0.00012 0.00000 0.00140 0.00138 2.09207 A12 2.03079 0.00003 0.00000 -0.00131 -0.00134 2.02945 A13 2.06777 -0.00006 0.00000 0.00033 0.00032 2.06810 A14 2.10161 0.00002 0.00000 0.00054 0.00054 2.10215 A15 2.11378 0.00003 0.00000 -0.00086 -0.00086 2.11293 A16 2.15709 0.00000 0.00000 -0.00037 -0.00040 2.15669 A17 2.10163 0.00001 0.00000 0.00042 0.00043 2.10207 A18 2.02445 -0.00001 0.00000 -0.00003 -0.00002 2.02443 A19 2.04796 0.00008 0.00000 0.00016 0.00016 2.04812 A20 2.07317 -0.00001 0.00000 -0.00003 0.00001 2.07318 A21 2.10049 0.00005 0.00000 0.00053 0.00051 2.10100 A22 2.10943 -0.00005 0.00000 -0.00046 -0.00049 2.10894 D1 3.03914 0.00199 0.00000 0.03293 0.03297 3.07211 D2 -0.03060 -0.00204 0.00000 -0.02067 -0.02068 -0.05129 D3 0.12645 0.00168 0.00000 -0.00143 -0.00142 0.12503 D4 -2.94329 -0.00235 0.00000 -0.05503 -0.05507 -2.99836 D5 -1.83260 -0.00441 0.00000 0.00000 0.00000 -1.83259 D6 1.25853 -0.00279 0.00000 0.04203 0.04204 1.30057 D7 1.23729 -0.00036 0.00000 0.05360 0.05358 1.29086 D8 -1.95477 0.00126 0.00000 0.09563 0.09561 -1.85916 D9 3.11647 0.00074 0.00000 0.02474 0.02486 3.14133 D10 -0.03245 0.00082 0.00000 0.02760 0.02769 -0.00476 D11 0.02320 -0.00081 0.00000 -0.01534 -0.01536 0.00784 D12 -3.12572 -0.00073 0.00000 -0.01249 -0.01253 -3.13825 D13 -3.12966 -0.00079 0.00000 -0.02471 -0.02459 3.12893 D14 0.02700 -0.00090 0.00000 -0.02755 -0.02746 -0.00046 D15 -0.03763 0.00078 0.00000 0.01672 0.01671 -0.02092 D16 3.11903 0.00067 0.00000 0.01388 0.01385 3.13287 D17 0.00254 0.00031 0.00000 0.00460 0.00462 0.00716 D18 -3.13196 0.00023 0.00000 0.00183 0.00188 -3.13008 D19 -0.00175 -0.00021 0.00000 -0.00248 -0.00249 -0.00424 D20 3.13348 0.00006 0.00000 0.00182 0.00181 3.13529 D21 -3.13699 -0.00027 0.00000 -0.00430 -0.00429 -3.14128 D22 -0.00176 -0.00001 0.00000 -0.00001 0.00000 -0.00175 D23 0.02785 -0.00032 0.00000 -0.00855 -0.00853 0.01932 D24 -3.12889 -0.00020 0.00000 -0.00568 -0.00564 -3.13453 D25 -3.12014 -0.00025 0.00000 -0.00671 -0.00671 -3.12685 D26 0.00630 -0.00014 0.00000 -0.00384 -0.00382 0.00248 D27 -0.01361 0.00022 0.00000 0.00458 0.00457 -0.00904 D28 3.13408 -0.00004 0.00000 0.00046 0.00045 3.13454 Item Value Threshold Converged? Maximum Force 0.001683 0.000450 NO RMS Force 0.000378 0.000300 NO Maximum Displacement 0.124567 0.001800 NO RMS Displacement 0.023698 0.001200 NO Predicted change in Energy=-1.824693D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.707195 0.067607 1.034296 2 6 0 0.581069 -0.132410 0.621648 3 6 0 1.609026 -0.004971 1.720269 4 6 0 2.419495 1.135164 1.795841 5 6 0 2.759947 -0.817312 3.666090 6 6 0 3.513218 0.357059 3.646015 7 7 0 3.351046 1.325479 2.735027 8 6 0 1.780743 -0.995847 2.690615 9 1 0 1.167479 -1.893254 2.674452 10 1 0 -1.440450 0.057584 0.338046 11 1 0 -0.926158 0.384216 1.966647 12 8 0 0.879467 -0.373493 -0.537611 13 1 0 2.310011 1.928093 1.057828 14 1 0 4.282328 0.531900 4.396441 15 1 0 2.934151 -1.569815 4.429484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.367446 0.000000 3 C 2.416755 1.509936 0.000000 4 C 3.390549 2.522951 1.400885 0.000000 5 C 4.441903 3.805947 2.402236 2.725050 0.000000 6 C 4.971594 4.240740 2.732309 2.285787 1.395337 7 N 4.576467 3.776849 2.415464 1.336442 2.409943 8 C 3.172407 2.542709 1.397459 2.397880 1.393653 9 H 3.170093 2.767392 2.161259 3.392759 2.162627 10 H 1.011201 2.050138 3.348695 4.264449 5.429978 11 H 1.008694 2.085104 2.576689 3.433146 4.233101 12 O 2.276611 1.221083 2.401268 3.176906 4.626477 13 H 3.544784 2.724915 2.160311 1.088755 3.813492 14 H 6.034478 5.328198 3.820559 3.255333 2.161349 15 H 5.240979 4.701356 3.397726 3.810231 1.085992 6 7 8 9 10 6 C 0.000000 7 N 1.339417 0.000000 8 C 2.396792 2.802922 0.000000 9 H 3.392688 3.889971 1.087058 0.000000 10 H 5.964158 5.505589 4.125577 4.008224 0.000000 11 H 4.746480 4.446443 3.123462 3.173511 1.738829 12 O 4.997307 4.439073 3.408968 3.565105 2.516867 13 H 3.258001 2.063952 3.390507 4.303666 4.252393 14 H 1.088686 2.063334 3.391427 4.306844 7.031766 15 H 2.159163 3.380490 2.164130 2.511152 6.206886 11 12 13 14 15 11 H 0.000000 12 O 3.178948 0.000000 13 H 3.698958 3.144706 0.000000 14 H 5.749264 6.061688 4.121375 0.000000 15 H 4.978533 5.506809 4.898263 2.497174 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8692588 1.1341203 1.0139524 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.1405915348 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.70D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.001632 -0.020028 0.005621 Rot= 0.999994 0.003315 0.000324 0.001336 Ang= 0.41 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.979683063 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000334965 -0.002244792 0.000487389 2 6 0.001003014 0.002851929 -0.001177192 3 6 -0.002496477 0.000556820 0.002400267 4 6 0.001554413 -0.000959627 -0.001510971 5 6 0.000018941 -0.000030150 0.000103616 6 6 -0.000050980 -0.000024901 -0.000051582 7 7 0.000033678 0.000020679 -0.000032239 8 6 0.000015195 -0.000124203 -0.000129154 9 1 -0.000005624 0.000039448 -0.000011238 10 1 0.000022379 -0.000042264 -0.000021032 11 1 0.000008906 0.000028765 0.000012659 12 8 0.000147931 -0.000086808 -0.000105146 13 1 0.000033093 -0.000021148 -0.000012787 14 1 0.000001732 -0.000010375 0.000035714 15 1 0.000048763 0.000046628 0.000011696 ------------------------------------------------------------------- Cartesian Forces: Max 0.002851929 RMS 0.000868518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002513136 RMS 0.000465731 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 52 out of 73 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= -1.85D-04 DEPred=-1.82D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 7.2226D-01 4.4768D-01 Trust test= 1.01D+00 RLast= 1.49D-01 DXMaxT set to 4.48D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00743 0.01057 0.01753 0.01806 0.01986 Eigenvalues --- 0.02442 0.02794 0.03029 0.03519 0.03807 Eigenvalues --- 0.03978 0.11415 0.12338 0.12803 0.13653 Eigenvalues --- 0.15281 0.15878 0.19199 0.19975 0.21397 Eigenvalues --- 0.22913 0.24186 0.25595 0.29794 0.34299 Eigenvalues --- 0.34962 0.35171 0.35370 0.35534 0.42302 Eigenvalues --- 0.43881 0.44444 0.46501 0.46944 0.48826 Eigenvalues --- 0.52344 0.59262 0.894401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.47962966D-06 EMin= 7.43208793D-03 Quartic linear search produced a step of 0.03719. Iteration 1 RMS(Cart)= 0.00207528 RMS(Int)= 0.00000521 Iteration 2 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000469 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000469 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58410 0.00010 -0.00007 0.00015 0.00009 2.58419 R2 1.91089 0.00000 0.00000 0.00003 0.00003 1.91093 R3 1.90616 0.00002 -0.00001 0.00009 0.00009 1.90624 R4 2.85336 -0.00004 0.00009 -0.00022 -0.00013 2.85324 R5 2.30751 0.00015 -0.00002 0.00022 0.00020 2.30771 R6 2.64729 0.00002 -0.00003 0.00011 0.00008 2.64737 R7 2.64081 0.00000 -0.00001 -0.00004 -0.00004 2.64077 R8 2.52551 -0.00001 0.00002 -0.00003 -0.00001 2.52550 R9 2.05745 -0.00001 0.00001 -0.00005 -0.00004 2.05741 R10 2.63680 0.00000 0.00001 0.00001 0.00002 2.63682 R11 2.63362 0.00009 -0.00002 0.00021 0.00019 2.63382 R12 2.05223 -0.00002 0.00000 -0.00005 -0.00005 2.05218 R13 2.53113 0.00004 -0.00001 0.00004 0.00003 2.53116 R14 2.05732 0.00002 0.00000 0.00009 0.00008 2.05740 R15 2.05424 -0.00003 0.00000 -0.00007 -0.00007 2.05417 A1 2.06453 -0.00004 0.00012 -0.00033 -0.00022 2.06431 A2 2.12862 0.00001 0.00006 -0.00015 -0.00010 2.12852 A3 2.07388 0.00003 0.00006 0.00029 0.00035 2.07423 A4 1.99266 0.00014 -0.00003 0.00076 0.00071 1.99337 A5 2.14789 0.00009 0.00010 0.00016 0.00024 2.14813 A6 2.14248 -0.00021 0.00002 -0.00092 -0.00092 2.14156 A7 2.09649 -0.00022 0.00021 -0.00084 -0.00064 2.09584 A8 2.12825 0.00012 -0.00018 0.00042 0.00023 2.12848 A9 2.05842 0.00010 0.00001 0.00043 0.00043 2.05885 A10 2.16165 -0.00005 0.00000 -0.00019 -0.00019 2.16146 A11 2.09207 0.00003 0.00005 0.00010 0.00015 2.09222 A12 2.02945 0.00002 -0.00005 0.00009 0.00004 2.02949 A13 2.06810 -0.00003 0.00001 -0.00008 -0.00006 2.06803 A14 2.10215 -0.00005 0.00002 -0.00045 -0.00043 2.10173 A15 2.11293 0.00008 -0.00003 0.00052 0.00049 2.11342 A16 2.15669 0.00007 -0.00002 0.00031 0.00029 2.15698 A17 2.10207 -0.00006 0.00002 -0.00036 -0.00035 2.10172 A18 2.02443 -0.00001 0.00000 0.00005 0.00005 2.02449 A19 2.04812 -0.00002 0.00001 -0.00015 -0.00014 2.04798 A20 2.07318 -0.00006 0.00000 -0.00031 -0.00030 2.07288 A21 2.10100 0.00001 0.00002 -0.00017 -0.00015 2.10085 A22 2.10894 0.00006 -0.00002 0.00048 0.00046 2.10940 D1 3.07211 0.00073 0.00123 0.00105 0.00227 3.07438 D2 -0.05129 -0.00068 -0.00077 0.00134 0.00057 -0.05072 D3 0.12503 0.00072 -0.00005 0.00210 0.00205 0.12708 D4 -2.99836 -0.00069 -0.00205 0.00240 0.00035 -2.99801 D5 -1.83259 -0.00251 0.00000 0.00000 0.00000 -1.83259 D6 1.30057 -0.00158 0.00156 0.00219 0.00376 1.30432 D7 1.29086 -0.00110 0.00199 -0.00028 0.00171 1.29257 D8 -1.85916 -0.00017 0.00356 0.00191 0.00547 -1.85370 D9 3.14133 0.00046 0.00092 0.00140 0.00233 -3.13953 D10 -0.00476 0.00049 0.00103 0.00065 0.00169 -0.00308 D11 0.00784 -0.00044 -0.00057 -0.00071 -0.00128 0.00656 D12 -3.13825 -0.00041 -0.00047 -0.00145 -0.00192 -3.14018 D13 3.12893 -0.00048 -0.00091 -0.00113 -0.00204 3.12689 D14 -0.00046 -0.00055 -0.00102 -0.00172 -0.00274 -0.00321 D15 -0.02092 0.00043 0.00062 0.00101 0.00163 -0.01929 D16 3.13287 0.00036 0.00051 0.00042 0.00093 3.13381 D17 0.00716 0.00016 0.00017 -0.00007 0.00010 0.00727 D18 -3.13008 0.00014 0.00007 0.00066 0.00073 -3.12935 D19 -0.00424 -0.00010 -0.00009 -0.00021 -0.00030 -0.00454 D20 3.13529 0.00002 0.00007 -0.00018 -0.00011 3.13518 D21 -3.14128 -0.00016 -0.00016 -0.00040 -0.00056 3.14134 D22 -0.00175 -0.00004 0.00000 -0.00037 -0.00037 -0.00212 D23 0.01932 -0.00018 -0.00032 -0.00059 -0.00091 0.01841 D24 -3.13453 -0.00011 -0.00021 0.00000 -0.00021 -3.13474 D25 -3.12685 -0.00012 -0.00025 -0.00040 -0.00065 -3.12750 D26 0.00248 -0.00006 -0.00014 0.00019 0.00005 0.00253 D27 -0.00904 0.00012 0.00017 0.00054 0.00071 -0.00833 D28 3.13454 0.00000 0.00002 0.00051 0.00052 3.13506 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.007441 0.001800 NO RMS Displacement 0.002075 0.001200 NO Predicted change in Energy=-9.875406D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.708204 0.068898 1.033045 2 6 0 0.580702 -0.132135 0.622748 3 6 0 1.607592 -0.004408 1.722243 4 6 0 2.418323 1.135651 1.796927 5 6 0 2.761038 -0.817915 3.665899 6 6 0 3.513825 0.356773 3.645611 7 7 0 3.350941 1.325567 2.735125 8 6 0 1.780961 -0.996379 2.691142 9 1 0 1.167918 -1.893885 2.674601 10 1 0 -1.440374 0.056563 0.335666 11 1 0 -0.928414 0.388154 1.964248 12 8 0 0.881091 -0.376170 -0.535488 13 1 0 2.308608 1.928433 1.058823 14 1 0 4.283436 0.531337 4.395653 15 1 0 2.936735 -1.570485 4.428847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.367493 0.000000 3 C 2.417287 1.509869 0.000000 4 C 3.390670 2.522465 1.400927 0.000000 5 C 4.444548 3.805907 2.402090 2.725240 0.000000 6 C 4.973320 4.240277 2.731945 2.285697 1.395346 7 N 4.577439 3.776408 2.415374 1.336436 2.410154 8 C 3.174908 2.542792 1.397437 2.398208 1.393755 9 H 3.172863 2.767433 2.161116 3.392921 2.162964 10 H 1.011218 2.050066 3.349091 4.264886 5.432038 11 H 1.008739 2.085127 2.577595 3.433278 4.238193 12 O 2.276892 1.221187 2.400699 3.176294 4.623959 13 H 3.543965 2.724291 2.160422 1.088733 3.813656 14 H 6.036345 5.327781 3.820247 3.255337 2.161185 15 H 5.244486 4.701716 3.397783 3.810371 1.085965 6 7 8 9 10 6 C 0.000000 7 N 1.339432 0.000000 8 C 2.396842 2.803249 0.000000 9 H 3.392875 3.890260 1.087020 0.000000 10 H 5.965732 5.506766 4.127221 4.009745 0.000000 11 H 4.749891 4.448132 3.128261 3.179137 1.739061 12 O 4.995006 4.437677 3.406694 3.562359 2.517015 13 H 3.257935 2.063952 3.390782 4.303723 4.252260 14 H 1.088731 2.063419 3.391409 4.306991 7.033556 15 H 2.158891 3.380440 2.164493 2.512106 6.209710 11 12 13 14 15 11 H 0.000000 12 O 3.179179 0.000000 13 H 3.697373 3.144968 0.000000 14 H 5.752879 6.059346 4.121439 0.000000 15 H 4.984967 5.504242 4.898371 2.496470 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8686669 1.1339780 1.0141813 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.1339994405 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.70D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.000067 -0.000903 0.000778 Rot= 1.000000 0.000117 0.000013 0.000040 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.979684199 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000214889 -0.002218438 0.000448794 2 6 0.000983101 0.002602620 -0.001239635 3 6 -0.002394524 0.000640887 0.002221173 4 6 0.001573684 -0.001039539 -0.001405609 5 6 -0.000016641 0.000005759 0.000023993 6 6 -0.000011024 -0.000019359 -0.000001688 7 7 0.000013764 0.000018155 -0.000003158 8 6 0.000008654 -0.000002835 -0.000033396 9 1 0.000003133 0.000010094 0.000009422 10 1 0.000015022 0.000005243 0.000007126 11 1 -0.000001282 0.000001381 -0.000024484 12 8 0.000025002 -0.000007409 -0.000002395 13 1 0.000003230 -0.000002484 -0.000004212 14 1 -0.000004859 -0.000000628 0.000002956 15 1 0.000017628 0.000006553 0.000001115 ------------------------------------------------------------------- Cartesian Forces: Max 0.002602620 RMS 0.000830825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002435190 RMS 0.000447921 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 52 out of 73 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= -1.14D-06 DEPred=-9.88D-07 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 9.60D-03 DXNew= 7.5291D-01 2.8797D-02 Trust test= 1.15D+00 RLast= 9.60D-03 DXMaxT set to 4.48D-01 ITU= 1 1 0 Eigenvalues --- 0.00745 0.01039 0.01727 0.01833 0.02011 Eigenvalues --- 0.02451 0.02790 0.03028 0.03521 0.03803 Eigenvalues --- 0.04034 0.11426 0.12340 0.12863 0.13575 Eigenvalues --- 0.14659 0.15846 0.17669 0.19645 0.21080 Eigenvalues --- 0.22536 0.24194 0.25597 0.29755 0.34420 Eigenvalues --- 0.34983 0.35166 0.35368 0.35529 0.42263 Eigenvalues --- 0.43873 0.44483 0.46536 0.46943 0.48898 Eigenvalues --- 0.52359 0.59221 0.895611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.59518894D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18768 -0.18768 Iteration 1 RMS(Cart)= 0.00055665 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58419 0.00000 0.00002 -0.00004 -0.00002 2.58417 R2 1.91093 -0.00002 0.00001 -0.00003 -0.00002 1.91091 R3 1.90624 -0.00002 0.00002 -0.00004 -0.00002 1.90622 R4 2.85324 0.00001 -0.00002 0.00003 0.00001 2.85325 R5 2.30771 0.00001 0.00004 0.00000 0.00003 2.30774 R6 2.64737 0.00000 0.00001 0.00001 0.00002 2.64739 R7 2.64077 -0.00001 -0.00001 -0.00005 -0.00006 2.64071 R8 2.52550 0.00001 0.00000 0.00001 0.00000 2.52550 R9 2.05741 0.00000 -0.00001 0.00001 0.00000 2.05741 R10 2.63682 -0.00001 0.00000 -0.00002 -0.00001 2.63681 R11 2.63382 0.00001 0.00004 0.00000 0.00003 2.63385 R12 2.05218 0.00000 -0.00001 0.00000 0.00000 2.05217 R13 2.53116 0.00001 0.00001 0.00002 0.00002 2.53118 R14 2.05740 0.00000 0.00002 -0.00002 0.00000 2.05740 R15 2.05417 -0.00001 -0.00001 -0.00001 -0.00003 2.05414 A1 2.06431 -0.00001 -0.00004 -0.00003 -0.00007 2.06425 A2 2.12852 0.00001 -0.00002 0.00002 0.00000 2.12853 A3 2.07423 0.00000 0.00007 -0.00010 -0.00003 2.07419 A4 1.99337 0.00005 0.00013 0.00014 0.00027 1.99364 A5 2.14813 0.00002 0.00005 -0.00002 0.00003 2.14816 A6 2.14156 -0.00006 -0.00017 -0.00013 -0.00030 2.14126 A7 2.09584 -0.00008 -0.00012 -0.00035 -0.00047 2.09537 A8 2.12848 0.00006 0.00004 0.00033 0.00037 2.12885 A9 2.05885 0.00002 0.00008 0.00003 0.00011 2.05896 A10 2.16146 0.00000 -0.00004 0.00002 -0.00002 2.16145 A11 2.09222 0.00000 0.00003 -0.00004 -0.00002 2.09220 A12 2.02949 0.00000 0.00001 0.00003 0.00003 2.02952 A13 2.06803 0.00000 -0.00001 0.00001 0.00000 2.06803 A14 2.10173 -0.00001 -0.00008 -0.00006 -0.00014 2.10159 A15 2.11342 0.00002 0.00009 0.00005 0.00014 2.11355 A16 2.15698 0.00001 0.00005 0.00003 0.00008 2.15706 A17 2.10172 -0.00001 -0.00006 -0.00002 -0.00009 2.10163 A18 2.02449 0.00000 0.00001 0.00000 0.00001 2.02449 A19 2.04798 -0.00001 -0.00003 -0.00006 -0.00008 2.04789 A20 2.07288 -0.00001 -0.00006 -0.00003 -0.00009 2.07279 A21 2.10085 0.00001 -0.00003 0.00010 0.00007 2.10091 A22 2.10940 0.00000 0.00009 -0.00007 0.00002 2.10942 D1 3.07438 0.00066 0.00043 -0.00074 -0.00031 3.07407 D2 -0.05072 -0.00067 0.00011 -0.00042 -0.00031 -0.05103 D3 0.12708 0.00067 0.00038 -0.00012 0.00027 0.12735 D4 -2.99801 -0.00066 0.00007 0.00020 0.00026 -2.99775 D5 -1.83259 -0.00244 0.00000 0.00000 0.00000 -1.83260 D6 1.30432 -0.00156 0.00071 -0.00004 0.00067 1.30499 D7 1.29257 -0.00111 0.00032 -0.00032 0.00001 1.29258 D8 -1.85370 -0.00023 0.00103 -0.00035 0.00067 -1.85302 D9 -3.13953 0.00042 0.00044 -0.00014 0.00029 -3.13923 D10 -0.00308 0.00048 0.00032 -0.00001 0.00030 -0.00277 D11 0.00656 -0.00042 -0.00024 -0.00011 -0.00035 0.00621 D12 -3.14018 -0.00036 -0.00036 0.00002 -0.00034 -3.14052 D13 3.12689 -0.00046 -0.00038 0.00011 -0.00028 3.12661 D14 -0.00321 -0.00051 -0.00051 0.00006 -0.00046 -0.00366 D15 -0.01929 0.00040 0.00031 0.00007 0.00038 -0.01891 D16 3.13381 0.00034 0.00017 0.00002 0.00019 3.13400 D17 0.00727 0.00017 0.00002 0.00009 0.00011 0.00738 D18 -3.12935 0.00012 0.00014 -0.00004 0.00010 -3.12925 D19 -0.00454 -0.00010 -0.00006 0.00000 -0.00006 -0.00460 D20 3.13518 0.00002 -0.00002 -0.00001 -0.00003 3.13515 D21 3.14134 -0.00015 -0.00011 -0.00026 -0.00037 3.14097 D22 -0.00212 -0.00004 -0.00007 -0.00027 -0.00034 -0.00246 D23 0.01841 -0.00016 -0.00017 -0.00002 -0.00019 0.01822 D24 -3.13474 -0.00011 -0.00004 0.00003 -0.00001 -3.13475 D25 -3.12750 -0.00011 -0.00012 0.00025 0.00013 -3.12737 D26 0.00253 -0.00005 0.00001 0.00030 0.00031 0.00284 D27 -0.00833 0.00010 0.00013 -0.00003 0.00010 -0.00823 D28 3.13506 -0.00001 0.00010 -0.00003 0.00007 3.13513 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001712 0.001800 YES RMS Displacement 0.000557 0.001200 YES Predicted change in Energy=-7.828130D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3675 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0112 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0087 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5099 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2212 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4009 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3974 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3364 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0887 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3953 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3938 -DE/DX = 0.0 ! ! R12 R(5,15) 1.086 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3394 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0887 -DE/DX = 0.0 ! ! R15 R(8,9) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,10) 118.2765 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.9553 -DE/DX = 0.0 ! ! A3 A(10,1,11) 118.8444 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.2117 -DE/DX = 0.0001 ! ! A5 A(1,2,12) 123.0788 -DE/DX = 0.0 ! ! A6 A(3,2,12) 122.7024 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 120.0831 -DE/DX = -0.0001 ! ! A8 A(2,3,8) 121.9529 -DE/DX = 0.0001 ! ! A9 A(4,3,8) 117.9636 -DE/DX = 0.0 ! ! A10 A(3,4,7) 123.8428 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.8754 -DE/DX = 0.0 ! ! A12 A(7,4,13) 116.2811 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.4896 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.4201 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.0898 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.5857 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.4197 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.9945 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.3405 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.7672 -DE/DX = 0.0 ! ! A21 A(3,8,9) 120.3696 -DE/DX = 0.0 ! ! A22 A(5,8,9) 120.8599 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 176.149 -DE/DX = 0.0007 ! ! D2 D(10,1,2,12) -2.9058 -DE/DX = -0.0007 ! ! D3 D(11,1,2,3) 7.2813 -DE/DX = 0.0007 ! ! D4 D(11,1,2,12) -171.7735 -DE/DX = -0.0007 ! ! D5 D(1,2,3,4) -104.9999 -DE/DX = -0.0024 ! ! D6 D(1,2,3,8) 74.7322 -DE/DX = -0.0016 ! ! D7 D(12,2,3,4) 74.0589 -DE/DX = -0.0011 ! ! D8 D(12,2,3,8) -106.209 -DE/DX = -0.0002 ! ! D9 D(2,3,4,7) -179.8817 -DE/DX = 0.0004 ! ! D10 D(2,3,4,13) -0.1763 -DE/DX = 0.0005 ! ! D11 D(8,3,4,7) 0.3757 -DE/DX = -0.0004 ! ! D12 D(8,3,4,13) -179.9189 -DE/DX = -0.0004 ! ! D13 D(2,3,8,5) 179.1573 -DE/DX = -0.0005 ! ! D14 D(2,3,8,9) -0.1837 -DE/DX = -0.0005 ! ! D15 D(4,3,8,5) -1.1052 -DE/DX = 0.0004 ! ! D16 D(4,3,8,9) 179.5538 -DE/DX = 0.0003 ! ! D17 D(3,4,7,6) 0.4164 -DE/DX = 0.0002 ! ! D18 D(13,4,7,6) -179.2987 -DE/DX = 0.0001 ! ! D19 D(8,5,6,7) -0.2602 -DE/DX = -0.0001 ! ! D20 D(8,5,6,14) 179.6325 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) 179.9857 -DE/DX = -0.0002 ! ! D22 D(15,5,6,14) -0.1216 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) 1.0551 -DE/DX = -0.0002 ! ! D24 D(6,5,8,9) -179.6073 -DE/DX = -0.0001 ! ! D25 D(15,5,8,3) -179.1926 -DE/DX = -0.0001 ! ! D26 D(15,5,8,9) 0.1451 -DE/DX = -0.0001 ! ! D27 D(5,6,7,4) -0.4772 -DE/DX = 0.0001 ! ! D28 D(14,6,7,4) 179.6257 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01499451 RMS(Int)= 0.00798838 Iteration 2 RMS(Cart)= 0.00017854 RMS(Int)= 0.00798760 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00798760 Iteration 1 RMS(Cart)= 0.00817250 RMS(Int)= 0.00434937 Iteration 2 RMS(Cart)= 0.00445345 RMS(Int)= 0.00485835 Iteration 3 RMS(Cart)= 0.00242557 RMS(Int)= 0.00548654 Iteration 4 RMS(Cart)= 0.00132068 RMS(Int)= 0.00590000 Iteration 5 RMS(Cart)= 0.00071895 RMS(Int)= 0.00614161 Iteration 6 RMS(Cart)= 0.00039134 RMS(Int)= 0.00627739 Iteration 7 RMS(Cart)= 0.00021301 RMS(Int)= 0.00635248 Iteration 8 RMS(Cart)= 0.00011594 RMS(Int)= 0.00639368 Iteration 9 RMS(Cart)= 0.00006310 RMS(Int)= 0.00641620 Iteration 10 RMS(Cart)= 0.00003434 RMS(Int)= 0.00642848 Iteration 11 RMS(Cart)= 0.00001869 RMS(Int)= 0.00643518 Iteration 12 RMS(Cart)= 0.00001017 RMS(Int)= 0.00643882 Iteration 13 RMS(Cart)= 0.00000554 RMS(Int)= 0.00644081 Iteration 14 RMS(Cart)= 0.00000301 RMS(Int)= 0.00644189 Iteration 15 RMS(Cart)= 0.00000164 RMS(Int)= 0.00644248 Iteration 16 RMS(Cart)= 0.00000089 RMS(Int)= 0.00644280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.700081 0.102002 1.029932 2 6 0 0.578620 -0.165170 0.625034 3 6 0 1.613889 -0.030635 1.715839 4 6 0 2.396212 1.128440 1.801644 5 6 0 2.772757 -0.824605 3.664468 6 6 0 3.503782 0.363785 3.648994 7 7 0 3.322778 1.333256 2.742699 8 6 0 1.798625 -1.018677 2.686694 9 1 0 1.199854 -1.925732 2.668490 10 1 0 -1.431832 0.109443 0.332036 11 1 0 -0.905871 0.449284 1.954415 12 8 0 0.869207 -0.421167 -0.533149 13 1 0 2.268921 1.923968 1.069319 14 1 0 4.267709 0.550878 4.401832 15 1 0 2.959606 -1.575069 4.426843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.367625 0.000000 3 C 2.417130 1.509880 0.000000 4 C 3.352036 2.522197 1.401016 0.000000 5 C 4.456454 3.806212 2.402190 2.725121 0.000000 6 C 4.959887 4.240365 2.732096 2.285631 1.395317 7 N 4.542351 3.776267 2.415562 1.336435 2.410093 8 C 3.200674 2.543094 1.397467 2.398028 1.393786 9 H 3.225885 2.767892 2.161102 3.392737 2.162978 10 H 1.011224 2.050165 3.348276 4.225166 5.445743 11 H 1.008773 2.085311 2.576127 3.374662 4.251985 12 O 2.275872 1.221213 2.401044 3.191282 4.626689 13 H 3.483688 2.723785 2.160446 1.088746 3.813569 14 H 6.020808 5.327880 3.820402 3.255312 2.161144 15 H 5.267341 4.702198 3.397907 3.810255 1.085967 6 7 8 9 10 6 C 0.000000 7 N 1.339405 0.000000 8 C 2.396828 2.803171 0.000000 9 H 3.392839 3.890156 1.087017 0.000000 10 H 5.952074 5.469491 4.153664 4.065308 0.000000 11 H 4.724822 4.391386 3.163138 3.253411 1.739034 12 O 5.004743 4.452998 3.404148 3.552961 2.514930 13 H 3.257879 2.063918 3.390611 4.303539 4.187083 14 H 1.088739 2.063426 3.391398 4.306948 7.017326 15 H 2.158780 3.380324 2.164617 2.512269 6.236165 11 12 13 14 15 11 H 0.000000 12 O 3.177508 0.000000 13 H 3.610733 3.166506 0.000000 14 H 5.724168 6.070314 4.121428 0.000000 15 H 5.015258 5.504796 4.898293 2.496280 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8679906 1.1301844 1.0183170 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.1448331042 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.71D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.004518 -0.031226 0.000335 Rot= 0.999998 0.001731 0.000160 -0.000561 Ang= 0.21 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.979101355 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000363462 -0.003371870 0.001113911 2 6 0.001958547 0.008495960 -0.003437623 3 6 -0.004064151 -0.000432260 0.004297484 4 6 0.001756992 -0.001146013 -0.001958392 5 6 0.000003830 -0.000084043 -0.000002237 6 6 -0.000054135 0.000047950 0.000097117 7 7 -0.000009478 -0.000088747 0.000020981 8 6 0.000766315 -0.000283689 -0.000499372 9 1 0.000074004 -0.000024227 -0.000009243 10 1 0.000080996 0.000014845 -0.000044595 11 1 -0.000053393 -0.000411655 0.000076597 12 8 -0.000151183 -0.002760316 0.000391677 13 1 0.000068074 0.000016631 -0.000054429 14 1 0.000023246 -0.000010805 -0.000035731 15 1 -0.000036202 0.000038241 0.000043856 ------------------------------------------------------------------- Cartesian Forces: Max 0.008495960 RMS 0.001843521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003657009 RMS 0.000772600 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 53 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00746 0.01040 0.01727 0.01834 0.02011 Eigenvalues --- 0.02451 0.02791 0.03028 0.03521 0.03804 Eigenvalues --- 0.04035 0.11425 0.12340 0.12863 0.13574 Eigenvalues --- 0.14654 0.15846 0.17664 0.19649 0.21070 Eigenvalues --- 0.22530 0.24196 0.25592 0.29755 0.34406 Eigenvalues --- 0.34978 0.35163 0.35368 0.35524 0.42251 Eigenvalues --- 0.43868 0.44482 0.46534 0.46943 0.48899 Eigenvalues --- 0.52364 0.59220 0.895631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.73278364D-04 EMin= 7.45572317D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02548512 RMS(Int)= 0.00057486 Iteration 2 RMS(Cart)= 0.00064398 RMS(Int)= 0.00011825 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00011825 Iteration 1 RMS(Cart)= 0.00000570 RMS(Int)= 0.00000305 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000340 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000384 Iteration 4 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58444 -0.00008 0.00000 -0.00175 -0.00175 2.58269 R2 1.91094 -0.00003 0.00000 -0.00017 -0.00017 1.91077 R3 1.90630 -0.00006 0.00000 -0.00035 -0.00035 1.90595 R4 2.85326 0.00019 0.00000 0.00219 0.00219 2.85545 R5 2.30776 0.00017 0.00000 -0.00031 -0.00031 2.30745 R6 2.64754 -0.00009 0.00000 -0.00049 -0.00045 2.64708 R7 2.64083 0.00003 0.00000 -0.00061 -0.00058 2.64025 R8 2.52550 0.00004 0.00000 0.00044 0.00045 2.52594 R9 2.05743 0.00004 0.00000 0.00028 0.00028 2.05771 R10 2.63677 -0.00001 0.00000 0.00007 0.00004 2.63680 R11 2.63387 -0.00001 0.00000 -0.00020 -0.00021 2.63367 R12 2.05218 0.00000 0.00000 0.00001 0.00001 2.05219 R13 2.53111 0.00001 0.00000 -0.00022 -0.00025 2.53086 R14 2.05742 -0.00001 0.00000 -0.00012 -0.00012 2.05730 R15 2.05416 -0.00002 0.00000 -0.00022 -0.00022 2.05395 A1 2.06427 -0.00010 0.00000 0.00238 0.00226 2.06654 A2 2.12858 0.00010 0.00000 0.00130 0.00119 2.12977 A3 2.07411 0.00005 0.00000 0.00099 0.00088 2.07499 A4 1.99302 -0.00024 0.00000 0.00157 0.00115 1.99416 A5 2.14624 0.00043 0.00000 0.00269 0.00226 2.14850 A6 2.14204 0.00002 0.00000 -0.00115 -0.00158 2.14046 A7 2.09536 -0.00049 0.00000 0.00174 0.00138 2.09674 A8 2.12886 0.00047 0.00000 -0.00113 -0.00148 2.12738 A9 2.05846 0.00007 0.00000 0.00076 0.00054 2.05900 A10 2.16164 -0.00011 0.00000 0.00011 0.00017 2.16180 A11 2.09211 0.00009 0.00000 0.00097 0.00094 2.09305 A12 2.02942 0.00002 0.00000 -0.00107 -0.00110 2.02832 A13 2.06801 -0.00005 0.00000 0.00037 0.00035 2.06837 A14 2.10159 0.00001 0.00000 -0.00057 -0.00056 2.10102 A15 2.11357 0.00004 0.00000 0.00022 0.00022 2.11380 A16 2.15696 -0.00001 0.00000 0.00017 0.00013 2.15709 A17 2.10169 0.00002 0.00000 -0.00021 -0.00019 2.10149 A18 2.02452 0.00000 0.00000 0.00006 0.00008 2.02460 A19 2.04792 0.00008 0.00000 -0.00050 -0.00051 2.04741 A20 2.07295 0.00003 0.00000 -0.00040 -0.00035 2.07259 A21 2.10078 0.00002 0.00000 0.00089 0.00086 2.10164 A22 2.10938 -0.00006 0.00000 -0.00044 -0.00047 2.10892 D1 3.05014 0.00179 0.00000 0.02926 0.02931 3.07945 D2 -0.02712 -0.00185 0.00000 -0.02367 -0.02371 -0.05082 D3 0.10344 0.00149 0.00000 0.00139 0.00142 0.10486 D4 -2.97382 -0.00216 0.00000 -0.05154 -0.05159 -3.02541 D5 -1.74533 -0.00366 0.00000 0.00000 0.00001 -1.74533 D6 1.36125 -0.00228 0.00000 0.04704 0.04705 1.40830 D7 1.33210 -0.00001 0.00000 0.05294 0.05290 1.38500 D8 -1.84451 0.00137 0.00000 0.09999 0.09995 -1.74456 D9 3.12881 0.00064 0.00000 0.02711 0.02715 -3.12723 D10 -0.01967 0.00070 0.00000 0.02991 0.02995 0.01027 D11 0.02083 -0.00070 0.00000 -0.01802 -0.01804 0.00279 D12 -3.12765 -0.00063 0.00000 -0.01522 -0.01524 3.14030 D13 -3.14009 -0.00066 0.00000 -0.02649 -0.02646 3.11663 D14 0.01455 -0.00076 0.00000 -0.03061 -0.03059 -0.01604 D15 -0.03280 0.00068 0.00000 0.01962 0.01962 -0.01318 D16 3.12184 0.00058 0.00000 0.01550 0.01550 3.13734 D17 0.00151 0.00025 0.00000 0.00540 0.00540 0.00692 D18 -3.13342 0.00019 0.00000 0.00268 0.00269 -3.13072 D19 -0.00113 -0.00018 0.00000 -0.00298 -0.00298 -0.00411 D20 3.13455 0.00005 0.00000 0.00150 0.00150 3.13605 D21 -3.13710 -0.00024 0.00000 -0.00729 -0.00729 3.13880 D22 -0.00142 0.00000 0.00000 -0.00281 -0.00281 -0.00423 D23 0.02380 -0.00028 0.00000 -0.00999 -0.00998 0.01382 D24 -3.13090 -0.00018 0.00000 -0.00584 -0.00583 -3.13673 D25 -3.12345 -0.00022 0.00000 -0.00565 -0.00564 -3.12910 D26 0.00503 -0.00012 0.00000 -0.00150 -0.00149 0.00353 D27 -0.01168 0.00020 0.00000 0.00542 0.00542 -0.00626 D28 3.13559 -0.00003 0.00000 0.00112 0.00112 3.13671 Item Value Threshold Converged? Maximum Force 0.001728 0.000450 NO RMS Force 0.000384 0.000300 NO Maximum Displacement 0.120950 0.001800 NO RMS Displacement 0.025343 0.001200 NO Predicted change in Energy=-1.913322D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.706266 0.121491 1.013767 2 6 0 0.575522 -0.158761 0.631207 3 6 0 1.598016 -0.015631 1.734504 4 6 0 2.387366 1.138666 1.816343 5 6 0 2.781986 -0.829125 3.659090 6 6 0 3.510863 0.360656 3.648106 7 7 0 3.323380 1.336226 2.749907 8 6 0 1.800368 -1.016853 2.687741 9 1 0 1.207186 -1.927305 2.663889 10 1 0 -1.433594 0.098832 0.311719 11 1 0 -0.924040 0.483918 1.929448 12 8 0 0.875588 -0.485171 -0.506499 13 1 0 2.257089 1.938486 1.089017 14 1 0 4.281342 0.541763 4.395620 15 1 0 2.979371 -1.587194 4.411229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366702 0.000000 3 C 2.418259 1.511041 0.000000 4 C 3.354002 2.524013 1.400776 0.000000 5 C 4.479878 3.806041 2.401581 2.724637 0.000000 6 C 4.978064 4.241191 2.731748 2.285367 1.395335 7 N 4.552780 3.778173 2.415665 1.336672 2.410076 8 C 3.221992 2.542814 1.397159 2.397950 1.393677 9 H 3.252963 2.767408 2.161250 3.392836 2.162503 10 H 1.011134 2.050603 3.350832 4.236140 5.462336 11 H 1.008588 2.084982 2.578433 3.377410 4.295390 12 O 2.276293 1.221048 2.400930 3.212151 4.593995 13 H 3.476867 2.726848 2.160927 1.088893 3.813196 14 H 6.040678 5.328663 3.820009 3.255167 2.160990 15 H 5.295873 4.701858 3.397471 3.809753 1.085975 6 7 8 9 10 6 C 0.000000 7 N 1.339272 0.000000 8 C 2.397003 2.803642 0.000000 9 H 3.392694 3.890541 1.086902 0.000000 10 H 5.970568 5.486775 4.165183 4.075740 0.000000 11 H 4.757872 4.409099 3.201519 3.300837 1.739248 12 O 4.992077 4.462437 3.367651 3.498724 2.518503 13 H 3.257366 2.063552 3.390950 4.304284 4.196387 14 H 1.088676 2.063307 3.391366 4.306463 7.038106 15 H 2.158463 3.380047 2.164658 2.511873 6.254832 11 12 13 14 15 11 H 0.000000 12 O 3.179879 0.000000 13 H 3.597454 3.213772 0.000000 14 H 5.760326 6.056775 4.120930 0.000000 15 H 5.068072 5.461172 4.897877 2.495562 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8698216 1.1257524 1.0200237 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.0507144591 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.71D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.000548 -0.020399 0.007886 Rot= 0.999994 0.003263 0.000265 0.001316 Ang= 0.40 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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. EnCoef did 5 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -416.979298848 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000278249 -0.001495038 0.000471157 2 6 0.000964227 0.001761872 -0.000975006 3 6 -0.001868486 0.000672793 0.001374450 4 6 0.001128923 -0.000624576 -0.000850173 5 6 0.000066133 -0.000046207 -0.000035047 6 6 0.000039404 0.000065643 0.000009275 7 7 -0.000019210 -0.000052028 -0.000016027 8 6 0.000028660 -0.000131440 0.000066459 9 1 -0.000021314 -0.000035188 -0.000074860 10 1 -0.000028594 -0.000041574 -0.000073943 11 1 0.000010937 0.000062174 0.000099761 12 8 0.000017662 -0.000147892 -0.000045338 13 1 0.000023203 -0.000018399 0.000010289 14 1 0.000038367 0.000016141 0.000018156 15 1 -0.000101665 0.000013717 0.000020847 ------------------------------------------------------------------- Cartesian Forces: Max 0.001868486 RMS 0.000593417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001672059 RMS 0.000314977 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 53 out of 73 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= -1.97D-04 DEPred=-1.91D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 7.5291D-01 4.6360D-01 Trust test= 1.03D+00 RLast= 1.55D-01 DXMaxT set to 4.64D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00751 0.01008 0.01733 0.01838 0.01985 Eigenvalues --- 0.02449 0.02789 0.03029 0.03519 0.03791 Eigenvalues --- 0.03948 0.11423 0.12344 0.12863 0.13581 Eigenvalues --- 0.14728 0.15848 0.17810 0.19654 0.21078 Eigenvalues --- 0.22547 0.24206 0.25597 0.29754 0.34420 Eigenvalues --- 0.34981 0.35167 0.35370 0.35529 0.42264 Eigenvalues --- 0.43875 0.44483 0.46549 0.46944 0.48909 Eigenvalues --- 0.52355 0.59221 0.895521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.67977726D-06 EMin= 7.51238734D-03 Quartic linear search produced a step of 0.06259. Iteration 1 RMS(Cart)= 0.00302313 RMS(Int)= 0.00001170 Iteration 2 RMS(Cart)= 0.00000868 RMS(Int)= 0.00000842 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000842 Iteration 1 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58269 0.00012 -0.00011 0.00061 0.00050 2.58319 R2 1.91077 0.00007 -0.00001 0.00020 0.00019 1.91095 R3 1.90595 0.00011 -0.00002 0.00026 0.00024 1.90620 R4 2.85545 -0.00010 0.00014 -0.00041 -0.00027 2.85518 R5 2.30745 0.00008 -0.00002 -0.00001 -0.00003 2.30741 R6 2.64708 0.00005 -0.00003 -0.00002 -0.00005 2.64703 R7 2.64025 0.00009 -0.00004 0.00038 0.00034 2.64059 R8 2.52594 0.00001 0.00003 0.00002 0.00004 2.52599 R9 2.05771 -0.00002 0.00002 -0.00004 -0.00002 2.05769 R10 2.63680 0.00008 0.00000 0.00021 0.00021 2.63701 R11 2.63367 0.00001 -0.00001 -0.00007 -0.00008 2.63359 R12 2.05219 -0.00001 0.00000 -0.00003 -0.00003 2.05216 R13 2.53086 0.00000 -0.00002 -0.00001 -0.00003 2.53083 R14 2.05730 0.00004 -0.00001 0.00011 0.00010 2.05740 R15 2.05395 0.00004 -0.00001 0.00008 0.00007 2.05402 A1 2.06654 -0.00003 0.00014 -0.00046 -0.00033 2.06621 A2 2.12977 -0.00002 0.00007 -0.00044 -0.00038 2.12940 A3 2.07499 0.00005 0.00005 0.00017 0.00022 2.07520 A4 1.99416 -0.00012 0.00007 -0.00059 -0.00054 1.99362 A5 2.14850 0.00009 0.00014 0.00014 0.00025 2.14875 A6 2.14046 0.00005 -0.00010 0.00046 0.00033 2.14079 A7 2.09674 0.00028 0.00009 0.00212 0.00218 2.09892 A8 2.12738 -0.00027 -0.00009 -0.00197 -0.00208 2.12530 A9 2.05900 -0.00002 0.00003 -0.00016 -0.00014 2.05886 A10 2.16180 -0.00001 0.00001 -0.00007 -0.00006 2.16175 A11 2.09305 0.00002 0.00006 0.00022 0.00028 2.09333 A12 2.02832 0.00000 -0.00007 -0.00015 -0.00022 2.02810 A13 2.06837 0.00000 0.00002 -0.00001 0.00001 2.06838 A14 2.10102 0.00005 -0.00004 0.00041 0.00037 2.10140 A15 2.11380 -0.00006 0.00001 -0.00040 -0.00039 2.11341 A16 2.15709 -0.00004 0.00001 -0.00023 -0.00022 2.15687 A17 2.10149 0.00004 -0.00001 0.00029 0.00028 2.10178 A18 2.02460 0.00000 0.00000 -0.00007 -0.00006 2.02454 A19 2.04741 0.00006 -0.00003 0.00032 0.00029 2.04770 A20 2.07259 0.00002 -0.00002 0.00016 0.00014 2.07274 A21 2.10164 -0.00007 0.00005 -0.00068 -0.00063 2.10101 A22 2.10892 0.00005 -0.00003 0.00052 0.00049 2.10940 D1 3.07945 0.00053 0.00183 0.00091 0.00275 3.08220 D2 -0.05082 -0.00048 -0.00148 -0.00026 -0.00175 -0.05257 D3 0.10486 0.00052 0.00009 0.00599 0.00608 0.11094 D4 -3.02541 -0.00048 -0.00323 0.00481 0.00158 -3.02383 D5 -1.74533 -0.00167 0.00000 0.00000 0.00000 -1.74533 D6 1.40830 -0.00106 0.00295 0.00105 0.00399 1.41229 D7 1.38500 -0.00067 0.00331 0.00117 0.00448 1.38948 D8 -1.74456 -0.00006 0.00626 0.00222 0.00847 -1.73609 D9 -3.12723 0.00031 0.00170 0.00087 0.00257 -3.12465 D10 0.01027 0.00033 0.00187 0.00071 0.00259 0.01286 D11 0.00279 -0.00028 -0.00113 -0.00015 -0.00128 0.00151 D12 3.14030 -0.00027 -0.00095 -0.00031 -0.00127 3.13903 D13 3.11663 -0.00032 -0.00166 -0.00033 -0.00198 3.11465 D14 -0.01604 -0.00035 -0.00191 0.00004 -0.00187 -0.01790 D15 -0.01318 0.00028 0.00123 0.00068 0.00191 -0.01127 D16 3.13734 0.00025 0.00097 0.00105 0.00202 3.13936 D17 0.00692 0.00010 0.00034 -0.00039 -0.00005 0.00687 D18 -3.13072 0.00008 0.00017 -0.00023 -0.00006 -3.13078 D19 -0.00411 -0.00006 -0.00019 0.00013 -0.00006 -0.00417 D20 3.13605 0.00001 0.00009 0.00019 0.00028 3.13633 D21 3.13880 -0.00007 -0.00046 0.00124 0.00079 3.13959 D22 -0.00423 0.00001 -0.00018 0.00130 0.00112 -0.00310 D23 0.01382 -0.00012 -0.00062 -0.00067 -0.00130 0.01252 D24 -3.13673 -0.00009 -0.00036 -0.00105 -0.00142 -3.13815 D25 -3.12910 -0.00012 -0.00035 -0.00179 -0.00215 -3.13124 D26 0.00353 -0.00009 -0.00009 -0.00217 -0.00226 0.00127 D27 -0.00626 0.00008 0.00034 0.00040 0.00074 -0.00552 D28 3.13671 0.00000 0.00007 0.00034 0.00041 3.13712 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.013093 0.001800 NO RMS Displacement 0.003024 0.001200 NO Predicted change in Energy=-2.032663D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.706785 0.121397 1.013742 2 6 0 0.575389 -0.159152 0.631753 3 6 0 1.597050 -0.013262 1.735266 4 6 0 2.387114 1.140472 1.817716 5 6 0 2.782323 -0.829564 3.658137 6 6 0 3.511405 0.360230 3.648304 7 7 0 3.323790 1.336545 2.750962 8 6 0 1.800620 -1.016183 2.686721 9 1 0 1.207940 -1.926950 2.660783 10 1 0 -1.434275 0.094628 0.311864 11 1 0 -0.923914 0.490406 1.927085 12 8 0 0.875325 -0.492099 -0.504072 13 1 0 2.257095 1.941202 1.091361 14 1 0 4.282249 0.540649 4.395685 15 1 0 2.978853 -1.588318 4.409783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366965 0.000000 3 C 2.417930 1.510898 0.000000 4 C 3.355161 2.525446 1.400750 0.000000 5 C 4.480070 3.805129 2.401803 2.724772 0.000000 6 C 4.979065 4.241406 2.732026 2.285576 1.395445 7 N 4.554125 3.779135 2.415626 1.336695 2.410017 8 C 3.221805 2.541375 1.397340 2.397980 1.393634 9 H 3.251867 2.764452 2.161063 3.392682 2.162789 10 H 1.011232 2.050728 3.350618 4.238443 5.461810 11 H 1.008716 2.085118 2.577932 3.376012 4.298261 12 O 2.276666 1.221030 2.401000 3.215819 4.590697 13 H 3.478836 2.729626 2.161065 1.088882 3.813311 14 H 6.041835 5.328950 3.820333 3.255341 2.161305 15 H 5.295294 4.700283 3.397532 3.809890 1.085957 6 7 8 9 10 6 C 0.000000 7 N 1.339258 0.000000 8 C 2.397069 2.803481 0.000000 9 H 3.392985 3.890419 1.086940 0.000000 10 H 5.971778 5.489148 4.163940 4.072530 0.000000 11 H 4.759369 4.408822 3.204675 3.305560 1.739554 12 O 4.991754 4.464769 3.363331 3.490807 2.518780 13 H 3.257410 2.063425 3.391116 4.304232 4.200436 14 H 1.088729 2.063301 3.391573 4.307007 7.039544 15 H 2.158773 3.380162 2.164373 2.511933 6.253075 11 12 13 14 15 11 H 0.000000 12 O 3.180110 0.000000 13 H 3.594726 3.221125 0.000000 14 H 5.762000 6.056510 4.120844 0.000000 15 H 5.071140 5.456417 4.897996 2.496305 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8697056 1.1253943 1.0201807 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.0362926339 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.71D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.000309 -0.002859 0.001045 Rot= 1.000000 0.000310 -0.000027 0.000037 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.979301094 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000149998 -0.001420157 0.000331797 2 6 0.000657970 0.001579841 -0.000812377 3 6 -0.001521433 0.000505596 0.001342625 4 6 0.001012602 -0.000625794 -0.000834292 5 6 0.000013608 -0.000011684 0.000001306 6 6 -0.000016562 0.000038122 -0.000030801 7 7 0.000010507 -0.000030141 0.000022521 8 6 -0.000015867 -0.000015488 0.000010905 9 1 -0.000004868 -0.000007569 -0.000001446 10 1 0.000006366 0.000018408 -0.000003667 11 1 0.000010884 0.000011223 -0.000005824 12 8 0.000011008 -0.000021349 -0.000027927 13 1 0.000004517 -0.000013277 -0.000002007 14 1 0.000002936 -0.000008609 0.000000762 15 1 -0.000021670 0.000000880 0.000008426 ------------------------------------------------------------------- Cartesian Forces: Max 0.001579841 RMS 0.000521373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001531569 RMS 0.000282124 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 53 out of 73 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= -2.25D-06 DEPred=-2.03D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-02 DXNew= 7.7967D-01 4.4232D-02 Trust test= 1.10D+00 RLast= 1.47D-02 DXMaxT set to 4.64D-01 ITU= 1 1 0 Eigenvalues --- 0.00723 0.01012 0.01725 0.01840 0.02015 Eigenvalues --- 0.02444 0.02788 0.03029 0.03525 0.03782 Eigenvalues --- 0.03905 0.11425 0.12317 0.12859 0.13483 Eigenvalues --- 0.14356 0.15823 0.17053 0.19676 0.21114 Eigenvalues --- 0.22632 0.24199 0.25618 0.29751 0.34430 Eigenvalues --- 0.35010 0.35167 0.35360 0.35506 0.42314 Eigenvalues --- 0.44120 0.44514 0.46645 0.46953 0.49005 Eigenvalues --- 0.52402 0.59228 0.894751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.15473574D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11879 -0.11879 Iteration 1 RMS(Cart)= 0.00048924 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58319 -0.00007 0.00006 -0.00010 -0.00004 2.58315 R2 1.91095 0.00000 0.00002 0.00000 0.00002 1.91097 R3 1.90620 0.00000 0.00003 0.00000 0.00003 1.90623 R4 2.85518 0.00000 -0.00003 0.00000 -0.00003 2.85515 R5 2.30741 0.00003 0.00000 0.00004 0.00003 2.30745 R6 2.64703 0.00000 -0.00001 -0.00007 -0.00008 2.64696 R7 2.64059 0.00001 0.00004 0.00007 0.00011 2.64070 R8 2.52599 0.00000 0.00001 0.00001 0.00002 2.52601 R9 2.05769 -0.00001 0.00000 -0.00001 -0.00002 2.05767 R10 2.63701 0.00000 0.00002 0.00002 0.00005 2.63706 R11 2.63359 -0.00001 -0.00001 -0.00006 -0.00006 2.63352 R12 2.05216 0.00000 0.00000 0.00001 0.00000 2.05217 R13 2.53083 -0.00003 0.00000 -0.00008 -0.00008 2.53075 R14 2.05740 0.00000 0.00001 -0.00001 0.00000 2.05740 R15 2.05402 0.00001 0.00001 0.00001 0.00002 2.05404 A1 2.06621 0.00001 -0.00004 -0.00001 -0.00005 2.06616 A2 2.12940 -0.00001 -0.00004 -0.00019 -0.00024 2.12916 A3 2.07520 0.00000 0.00003 -0.00011 -0.00009 2.07512 A4 1.99362 0.00001 -0.00006 0.00010 0.00003 1.99366 A5 2.14875 0.00000 0.00003 -0.00002 0.00001 2.14876 A6 2.14079 -0.00001 0.00004 -0.00008 -0.00005 2.14075 A7 2.09892 0.00008 0.00026 0.00032 0.00058 2.09950 A8 2.12530 -0.00008 -0.00025 -0.00034 -0.00059 2.12471 A9 2.05886 0.00000 -0.00002 0.00002 0.00001 2.05887 A10 2.16175 0.00000 -0.00001 -0.00004 -0.00005 2.16170 A11 2.09333 0.00000 0.00003 0.00000 0.00003 2.09336 A12 2.02810 0.00001 -0.00003 0.00005 0.00002 2.02812 A13 2.06838 -0.00001 0.00000 -0.00006 -0.00006 2.06832 A14 2.10140 0.00001 0.00004 0.00008 0.00012 2.10152 A15 2.11341 -0.00001 -0.00005 -0.00002 -0.00006 2.11335 A16 2.15687 0.00001 -0.00003 0.00005 0.00002 2.15689 A17 2.10178 -0.00001 0.00003 -0.00008 -0.00005 2.10173 A18 2.02454 0.00000 -0.00001 0.00003 0.00003 2.02457 A19 2.04770 0.00000 0.00003 0.00002 0.00005 2.04775 A20 2.07274 0.00000 0.00002 0.00001 0.00003 2.07276 A21 2.10101 0.00000 -0.00007 0.00000 -0.00008 2.10093 A22 2.10940 0.00000 0.00006 -0.00001 0.00005 2.10945 D1 3.08220 0.00041 0.00033 -0.00112 -0.00079 3.08141 D2 -0.05257 -0.00044 -0.00021 -0.00115 -0.00136 -0.05393 D3 0.11094 0.00043 0.00072 0.00102 0.00174 0.11268 D4 -3.02383 -0.00042 0.00019 0.00098 0.00117 -3.02267 D5 -1.74533 -0.00153 0.00000 0.00000 0.00000 -1.74533 D6 1.41229 -0.00099 0.00047 -0.00033 0.00015 1.41244 D7 1.38948 -0.00069 0.00053 0.00003 0.00057 1.39005 D8 -1.73609 -0.00015 0.00101 -0.00029 0.00072 -1.73537 D9 -3.12465 0.00027 0.00031 -0.00003 0.00028 -3.12438 D10 0.01286 0.00029 0.00031 -0.00022 0.00009 0.01295 D11 0.00151 -0.00025 -0.00015 0.00028 0.00013 0.00164 D12 3.13903 -0.00023 -0.00015 0.00009 -0.00006 3.13897 D13 3.11465 -0.00029 -0.00024 0.00012 -0.00011 3.11454 D14 -0.01790 -0.00032 -0.00022 0.00020 -0.00002 -0.01792 D15 -0.01127 0.00024 0.00023 -0.00020 0.00003 -0.01124 D16 3.13936 0.00021 0.00024 -0.00012 0.00012 3.13948 D17 0.00687 0.00010 -0.00001 -0.00016 -0.00017 0.00670 D18 -3.13078 0.00008 -0.00001 0.00002 0.00001 -3.13077 D19 -0.00417 -0.00006 -0.00001 0.00010 0.00009 -0.00407 D20 3.13633 0.00001 0.00003 0.00017 0.00020 3.13653 D21 3.13959 -0.00008 0.00009 0.00023 0.00032 3.13991 D22 -0.00310 -0.00001 0.00013 0.00030 0.00043 -0.00267 D23 0.01252 -0.00010 -0.00015 0.00002 -0.00013 0.01239 D24 -3.13815 -0.00007 -0.00017 -0.00006 -0.00023 -3.13837 D25 -3.13124 -0.00007 -0.00025 -0.00010 -0.00036 -3.13160 D26 0.00127 -0.00004 -0.00027 -0.00019 -0.00045 0.00082 D27 -0.00552 0.00006 0.00009 -0.00003 0.00005 -0.00547 D28 3.13712 -0.00001 0.00005 -0.00010 -0.00005 3.13707 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001899 0.001800 NO RMS Displacement 0.000489 0.001200 YES Predicted change in Energy=-9.705877D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.706887 0.120810 1.013922 2 6 0 0.575330 -0.159384 0.631899 3 6 0 1.597069 -0.012843 1.735231 4 6 0 2.387091 1.140854 1.817922 5 6 0 2.782301 -0.829608 3.657983 6 6 0 3.511444 0.360181 3.648296 7 7 0 3.323851 1.336627 2.751160 8 6 0 1.800659 -1.016008 2.686513 9 1 0 1.208025 -1.926807 2.660243 10 1 0 -1.434297 0.094257 0.311940 11 1 0 -0.923688 0.491381 1.926730 12 8 0 0.875220 -0.493104 -0.503731 13 1 0 2.257119 1.941722 1.091724 14 1 0 4.282396 0.540360 4.395627 15 1 0 2.978544 -1.588438 4.409631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366942 0.000000 3 C 2.417925 1.510883 0.000000 4 C 3.355533 2.525816 1.400709 0.000000 5 C 4.479820 3.804879 2.401844 2.724836 0.000000 6 C 4.979111 4.241388 2.731995 2.285583 1.395471 7 N 4.554454 3.779376 2.415566 1.336705 2.410016 8 C 3.221444 2.540999 1.397400 2.398001 1.393600 9 H 3.251153 2.763742 2.161079 3.392675 2.162794 10 H 1.011242 2.050685 3.350584 4.238673 5.461615 11 H 1.008734 2.084979 2.577815 3.375635 4.298442 12 O 2.276670 1.221048 2.400973 3.216464 4.590213 13 H 3.479526 2.730293 2.161039 1.088873 3.813367 14 H 6.041927 5.328942 3.820303 3.255355 2.161299 15 H 5.294786 4.699882 3.397556 3.809961 1.085959 6 7 8 9 10 6 C 0.000000 7 N 1.339213 0.000000 8 C 2.397021 2.803425 0.000000 9 H 3.392979 3.890372 1.086950 0.000000 10 H 5.971796 5.489377 4.163680 4.071989 0.000000 11 H 4.759349 4.408596 3.204927 3.306036 1.739534 12 O 4.991704 4.465202 3.362666 3.489555 2.518767 13 H 3.257401 2.063440 3.391147 4.304227 4.200922 14 H 1.088730 2.063279 3.391515 4.306998 7.039608 15 H 2.158872 3.380202 2.164306 2.511889 6.252655 11 12 13 14 15 11 H 0.000000 12 O 3.180004 0.000000 13 H 3.594198 3.222344 0.000000 14 H 5.762045 6.056451 4.120841 0.000000 15 H 5.071277 5.455717 4.898059 2.496399 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8697378 1.1253741 1.0202028 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.0371712877 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.71D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.000107 -0.000650 0.000209 Rot= 1.000000 0.000038 -0.000011 -0.000027 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.979301216 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000171800 -0.001390828 0.000354552 2 6 0.000697888 0.001580353 -0.000868830 3 6 -0.001534877 0.000423407 0.001385097 4 6 0.001005362 -0.000632273 -0.000854848 5 6 0.000002809 -0.000000472 0.000007789 6 6 -0.000008005 0.000006759 -0.000005934 7 7 0.000011172 -0.000005112 0.000010720 8 6 -0.000016530 0.000003720 -0.000010713 9 1 -0.000004380 0.000001983 0.000005787 10 1 0.000010556 0.000013638 -0.000000619 11 1 0.000004489 0.000007973 -0.000016641 12 8 0.000003070 -0.000005892 -0.000010524 13 1 0.000002832 -0.000004204 -0.000002324 14 1 -0.000000191 -0.000002376 0.000003480 15 1 -0.000002395 0.000003323 0.000003007 ------------------------------------------------------------------- Cartesian Forces: Max 0.001580353 RMS 0.000525479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001522437 RMS 0.000279933 Search for a local minimum. Step number 4 out of a maximum of 75 on scan point 53 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.22D-07 DEPred=-9.71D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 3.07D-03 DXMaxT set to 4.64D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00491 0.01021 0.01732 0.01816 0.02084 Eigenvalues --- 0.02455 0.02800 0.03028 0.03520 0.03776 Eigenvalues --- 0.03962 0.11430 0.12281 0.12865 0.13566 Eigenvalues --- 0.14998 0.15887 0.17093 0.19621 0.20985 Eigenvalues --- 0.22622 0.24252 0.25598 0.29824 0.34540 Eigenvalues --- 0.35016 0.35160 0.35348 0.35574 0.42079 Eigenvalues --- 0.43395 0.44500 0.46681 0.46950 0.49219 Eigenvalues --- 0.52500 0.59298 0.894401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.68064053D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.49432 -0.52832 0.03400 Iteration 1 RMS(Cart)= 0.00033261 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58315 -0.00003 -0.00004 0.00005 0.00002 2.58316 R2 1.91097 -0.00001 0.00000 0.00001 0.00001 1.91098 R3 1.90623 -0.00001 0.00001 0.00001 0.00002 1.90625 R4 2.85515 0.00001 -0.00001 0.00000 -0.00001 2.85514 R5 2.30745 0.00001 0.00002 0.00000 0.00002 2.30746 R6 2.64696 0.00000 -0.00004 0.00001 -0.00003 2.64693 R7 2.64070 -0.00001 0.00004 -0.00002 0.00003 2.64073 R8 2.52601 0.00001 0.00001 0.00001 0.00002 2.52603 R9 2.05767 0.00000 -0.00001 0.00001 0.00000 2.05767 R10 2.63706 0.00000 0.00002 0.00001 0.00002 2.63708 R11 2.63352 0.00001 -0.00003 0.00002 -0.00001 2.63352 R12 2.05217 0.00000 0.00000 -0.00001 0.00000 2.05216 R13 2.53075 -0.00001 -0.00004 0.00000 -0.00004 2.53070 R14 2.05740 0.00000 0.00000 0.00001 0.00001 2.05741 R15 2.05404 0.00000 0.00001 -0.00001 0.00000 2.05404 A1 2.06616 0.00000 -0.00001 -0.00010 -0.00012 2.06605 A2 2.12916 0.00000 -0.00010 -0.00011 -0.00021 2.12895 A3 2.07512 0.00000 -0.00005 -0.00008 -0.00013 2.07499 A4 1.99366 0.00001 0.00004 -0.00002 0.00002 1.99367 A5 2.14876 0.00000 0.00000 0.00001 0.00000 2.14877 A6 2.14075 0.00000 -0.00003 0.00002 -0.00002 2.14073 A7 2.09950 0.00001 0.00021 -0.00002 0.00019 2.09969 A8 2.12471 -0.00001 -0.00022 0.00001 -0.00021 2.12450 A9 2.05887 0.00000 0.00001 0.00001 0.00002 2.05889 A10 2.16170 0.00000 -0.00002 0.00001 -0.00002 2.16168 A11 2.09336 0.00000 0.00001 0.00000 0.00000 2.09336 A12 2.02812 0.00000 0.00002 0.00000 0.00002 2.02814 A13 2.06832 0.00000 -0.00003 0.00001 -0.00001 2.06831 A14 2.10152 0.00000 0.00005 -0.00003 0.00001 2.10153 A15 2.11335 0.00000 -0.00002 0.00002 0.00000 2.11335 A16 2.15689 0.00000 0.00002 0.00000 0.00002 2.15691 A17 2.10173 0.00000 -0.00003 0.00000 -0.00004 2.10169 A18 2.02457 0.00000 0.00001 0.00000 0.00002 2.02459 A19 2.04775 0.00000 0.00002 -0.00001 0.00001 2.04776 A20 2.07276 0.00000 0.00001 -0.00002 -0.00001 2.07275 A21 2.10093 0.00000 -0.00002 0.00000 -0.00002 2.10092 A22 2.10945 0.00000 0.00001 0.00002 0.00003 2.10948 D1 3.08141 0.00041 -0.00048 -0.00066 -0.00115 3.08026 D2 -0.05393 -0.00043 -0.00061 -0.00080 -0.00141 -0.05535 D3 0.11268 0.00042 0.00065 0.00127 0.00192 0.11459 D4 -3.02267 -0.00041 0.00052 0.00113 0.00165 -3.02101 D5 -1.74533 -0.00152 0.00000 0.00000 0.00000 -1.74533 D6 1.41244 -0.00098 -0.00006 -0.00004 -0.00010 1.41234 D7 1.39005 -0.00069 0.00013 0.00014 0.00026 1.39031 D8 -1.73537 -0.00015 0.00007 0.00010 0.00016 -1.73521 D9 -3.12438 0.00027 0.00005 -0.00002 0.00003 -3.12435 D10 0.01295 0.00030 -0.00004 -0.00001 -0.00006 0.01290 D11 0.00164 -0.00025 0.00011 0.00001 0.00012 0.00176 D12 3.13897 -0.00022 0.00001 0.00002 0.00004 3.13901 D13 3.11454 -0.00029 0.00001 -0.00002 -0.00001 3.11453 D14 -0.01792 -0.00032 0.00005 -0.00004 0.00002 -0.01790 D15 -0.01124 0.00024 -0.00005 -0.00006 -0.00011 -0.01135 D16 3.13948 0.00021 -0.00001 -0.00007 -0.00008 3.13940 D17 0.00670 0.00010 -0.00008 0.00002 -0.00006 0.00664 D18 -3.13077 0.00007 0.00001 0.00001 0.00002 -3.13075 D19 -0.00407 -0.00006 0.00005 -0.00004 0.00001 -0.00406 D20 3.13653 0.00001 0.00009 -0.00005 0.00004 3.13657 D21 3.13991 -0.00009 0.00013 -0.00005 0.00008 3.13999 D22 -0.00267 -0.00002 0.00017 -0.00006 0.00011 -0.00256 D23 0.01239 -0.00010 -0.00002 0.00007 0.00005 0.01244 D24 -3.13837 -0.00007 -0.00006 0.00008 0.00002 -3.13835 D25 -3.13160 -0.00007 -0.00010 0.00008 -0.00002 -3.13163 D26 0.00082 -0.00004 -0.00015 0.00009 -0.00005 0.00076 D27 -0.00547 0.00006 0.00000 -0.00001 -0.00001 -0.00547 D28 3.13707 -0.00001 -0.00004 0.00001 -0.00003 3.13704 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001765 0.001800 YES RMS Displacement 0.000333 0.001200 YES Predicted change in Energy=-3.137583D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3669 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0112 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0087 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5109 -DE/DX = 0.0 ! ! R5 R(2,12) 1.221 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4007 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3974 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3367 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0889 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3955 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3936 -DE/DX = 0.0 ! ! R12 R(5,15) 1.086 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3392 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0887 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,10) 118.3823 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.992 -DE/DX = 0.0 ! ! A3 A(10,1,11) 118.8953 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.228 -DE/DX = 0.0 ! ! A5 A(1,2,12) 123.1151 -DE/DX = 0.0 ! ! A6 A(3,2,12) 122.6559 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2925 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.7369 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.9644 -DE/DX = 0.0 ! ! A10 A(3,4,7) 123.8561 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.9406 -DE/DX = 0.0 ! ! A12 A(7,4,13) 116.2029 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.5061 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.408 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.0858 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.5807 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.42 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.9993 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.3275 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.7607 -DE/DX = 0.0 ! ! A21 A(3,8,9) 120.3747 -DE/DX = 0.0 ! ! A22 A(5,8,9) 120.8626 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 176.5517 -DE/DX = 0.0004 ! ! D2 D(10,1,2,12) -3.0901 -DE/DX = -0.0004 ! ! D3 D(11,1,2,3) 6.4559 -DE/DX = 0.0004 ! ! D4 D(11,1,2,12) -173.186 -DE/DX = -0.0004 ! ! D5 D(1,2,3,4) -99.9999 -DE/DX = -0.0015 ! ! D6 D(1,2,3,8) 80.9269 -DE/DX = -0.001 ! ! D7 D(12,2,3,4) 79.6438 -DE/DX = -0.0007 ! ! D8 D(12,2,3,8) -99.4294 -DE/DX = -0.0002 ! ! D9 D(2,3,4,7) -179.0137 -DE/DX = 0.0003 ! ! D10 D(2,3,4,13) 0.7422 -DE/DX = 0.0003 ! ! D11 D(8,3,4,7) 0.0939 -DE/DX = -0.0003 ! ! D12 D(8,3,4,13) 179.8498 -DE/DX = -0.0002 ! ! D13 D(2,3,8,5) 178.4501 -DE/DX = -0.0003 ! ! D14 D(2,3,8,9) -1.0268 -DE/DX = -0.0003 ! ! D15 D(4,3,8,5) -0.6438 -DE/DX = 0.0002 ! ! D16 D(4,3,8,9) 179.8792 -DE/DX = 0.0002 ! ! D17 D(3,4,7,6) 0.3841 -DE/DX = 0.0001 ! ! D18 D(13,4,7,6) -179.38 -DE/DX = 0.0001 ! ! D19 D(8,5,6,7) -0.2334 -DE/DX = -0.0001 ! ! D20 D(8,5,6,14) 179.71 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) 179.9034 -DE/DX = -0.0001 ! ! D22 D(15,5,6,14) -0.1533 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) 0.7102 -DE/DX = -0.0001 ! ! D24 D(6,5,8,9) -179.8155 -DE/DX = -0.0001 ! ! D25 D(15,5,8,3) -179.4275 -DE/DX = -0.0001 ! ! D26 D(15,5,8,9) 0.0468 -DE/DX = 0.0 ! ! D27 D(5,6,7,4) -0.3133 -DE/DX = 0.0001 ! ! D28 D(14,6,7,4) 179.741 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01494140 RMS(Int)= 0.00798933 Iteration 2 RMS(Cart)= 0.00017712 RMS(Int)= 0.00798855 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00798855 Iteration 1 RMS(Cart)= 0.00814214 RMS(Int)= 0.00435113 Iteration 2 RMS(Cart)= 0.00443710 RMS(Int)= 0.00486035 Iteration 3 RMS(Cart)= 0.00241716 RMS(Int)= 0.00548899 Iteration 4 RMS(Cart)= 0.00131648 RMS(Int)= 0.00590291 Iteration 5 RMS(Cart)= 0.00071691 RMS(Int)= 0.00614489 Iteration 6 RMS(Cart)= 0.00039038 RMS(Int)= 0.00628094 Iteration 7 RMS(Cart)= 0.00021256 RMS(Int)= 0.00635619 Iteration 8 RMS(Cart)= 0.00011574 RMS(Int)= 0.00639750 Iteration 9 RMS(Cart)= 0.00006302 RMS(Int)= 0.00642010 Iteration 10 RMS(Cart)= 0.00003431 RMS(Int)= 0.00643242 Iteration 11 RMS(Cart)= 0.00001868 RMS(Int)= 0.00643915 Iteration 12 RMS(Cart)= 0.00001017 RMS(Int)= 0.00644281 Iteration 13 RMS(Cart)= 0.00000554 RMS(Int)= 0.00644480 Iteration 14 RMS(Cart)= 0.00000302 RMS(Int)= 0.00644589 Iteration 15 RMS(Cart)= 0.00000164 RMS(Int)= 0.00644648 Iteration 16 RMS(Cart)= 0.00000089 RMS(Int)= 0.00644680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.697344 0.152630 1.009938 2 6 0 0.571648 -0.191925 0.635934 3 6 0 1.602914 -0.038223 1.729387 4 6 0 2.364417 1.133676 1.823044 5 6 0 2.794175 -0.835939 3.656345 6 6 0 3.501804 0.366854 3.651227 7 7 0 3.295698 1.343760 2.758663 8 6 0 1.817905 -1.037337 2.682445 9 1 0 1.239294 -1.957076 2.654638 10 1 0 -1.424191 0.145799 0.306872 11 1 0 -0.898029 0.551787 1.914402 12 8 0 0.860372 -0.537612 -0.499029 13 1 0 2.216393 1.937018 1.103040 14 1 0 4.267603 0.559075 4.400867 15 1 0 3.001519 -1.592488 4.407317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.367092 0.000000 3 C 2.417689 1.510884 0.000000 4 C 3.316319 2.525959 1.400716 0.000000 5 C 4.491264 3.804900 2.401796 2.724898 0.000000 6 C 4.965395 4.241467 2.731912 2.285589 1.395520 7 N 4.518984 3.779518 2.415534 1.336713 2.410072 8 C 3.246503 2.540882 1.397415 2.398028 1.393609 9 H 3.302494 2.763454 2.161089 3.392668 2.162873 10 H 1.011263 2.050783 3.349742 4.198598 5.475161 11 H 1.008789 2.085075 2.576249 3.315191 4.311905 12 O 2.275939 1.221066 2.401374 3.232241 4.593009 13 H 3.417978 2.730526 2.161075 1.088887 3.813462 14 H 6.026135 5.329053 3.820228 3.255373 2.161335 15 H 5.316880 4.699913 3.397520 3.810030 1.085963 6 7 8 9 10 6 C 0.000000 7 N 1.339215 0.000000 8 C 2.397041 2.803445 0.000000 9 H 3.393051 3.890391 1.086961 0.000000 10 H 5.958104 5.451948 4.189790 4.126528 0.000000 11 H 4.733845 4.350557 3.239059 3.377942 1.739489 12 O 5.001985 4.481399 3.359817 3.479092 2.517093 13 H 3.257446 2.063478 3.391179 4.304201 4.134755 14 H 1.088741 2.063290 3.391538 4.307086 7.023397 15 H 2.158930 3.380259 2.164329 2.512020 6.278709 11 12 13 14 15 11 H 0.000000 12 O 3.178587 0.000000 13 H 3.503826 3.244875 0.000000 14 H 5.732915 6.068026 4.120904 0.000000 15 H 5.100884 5.456144 4.898171 2.496444 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8686775 1.1231308 1.0231003 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.0580028524 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.72D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.006321 -0.030730 0.001880 Rot= 0.999998 0.001709 0.000015 -0.000524 Ang= 0.20 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.978897193 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000367733 -0.002472434 0.001010671 2 6 0.002048229 0.007439239 -0.003300167 3 6 -0.003507236 -0.000728351 0.003487412 4 6 0.001192860 -0.000742187 -0.001375701 5 6 0.000023402 -0.000063503 -0.000005696 6 6 -0.000073698 0.000049403 0.000073259 7 7 0.000021792 -0.000119124 0.000046666 8 6 0.000859787 -0.000249002 -0.000472826 9 1 0.000082897 -0.000016041 -0.000023755 10 1 0.000086412 0.000017878 -0.000037445 11 1 -0.000067896 -0.000393648 0.000078522 12 8 -0.000342363 -0.002756733 0.000556163 13 1 0.000055987 0.000003450 -0.000053709 14 1 0.000019362 -0.000011688 -0.000032603 15 1 -0.000031804 0.000042741 0.000049209 ------------------------------------------------------------------- Cartesian Forces: Max 0.007439239 RMS 0.001604431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002694252 RMS 0.000629434 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 54 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00492 0.01020 0.01732 0.01816 0.02084 Eigenvalues --- 0.02455 0.02800 0.03028 0.03520 0.03778 Eigenvalues --- 0.03961 0.11429 0.12281 0.12865 0.13566 Eigenvalues --- 0.14997 0.15887 0.17094 0.19630 0.20979 Eigenvalues --- 0.22617 0.24260 0.25593 0.29825 0.34531 Eigenvalues --- 0.35010 0.35157 0.35348 0.35568 0.42062 Eigenvalues --- 0.43393 0.44500 0.46678 0.46950 0.49220 Eigenvalues --- 0.52505 0.59298 0.894421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.06765293D-04 EMin= 4.91806322D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02957499 RMS(Int)= 0.00068926 Iteration 2 RMS(Cart)= 0.00075212 RMS(Int)= 0.00014175 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00014175 Iteration 1 RMS(Cart)= 0.00000563 RMS(Int)= 0.00000303 Iteration 2 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000338 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000382 Iteration 4 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58343 -0.00010 0.00000 -0.00121 -0.00121 2.58222 R2 1.91101 -0.00004 0.00000 0.00003 0.00003 1.91104 R3 1.90633 -0.00007 0.00000 -0.00004 -0.00004 1.90630 R4 2.85516 0.00011 0.00000 0.00158 0.00158 2.85674 R5 2.30748 0.00018 0.00000 -0.00014 -0.00014 2.30734 R6 2.64697 -0.00006 0.00000 -0.00057 -0.00053 2.64644 R7 2.64073 0.00007 0.00000 -0.00014 -0.00010 2.64063 R8 2.52602 0.00005 0.00000 0.00066 0.00067 2.52669 R9 2.05770 0.00003 0.00000 0.00027 0.00027 2.05797 R10 2.63715 -0.00005 0.00000 0.00028 0.00024 2.63739 R11 2.63354 0.00000 0.00000 -0.00028 -0.00028 2.63326 R12 2.05217 0.00000 0.00000 -0.00005 -0.00005 2.05212 R13 2.53075 -0.00004 0.00000 -0.00079 -0.00083 2.52992 R14 2.05742 -0.00001 0.00000 0.00000 0.00000 2.05743 R15 2.05406 -0.00003 0.00000 -0.00022 -0.00022 2.05384 A1 2.06607 -0.00010 0.00000 0.00067 0.00066 2.06673 A2 2.12901 0.00010 0.00000 -0.00137 -0.00138 2.12763 A3 2.07490 0.00004 0.00000 -0.00058 -0.00059 2.07431 A4 1.99319 -0.00023 0.00000 0.00150 0.00096 1.99416 A5 2.14733 0.00029 0.00000 0.00232 0.00179 2.14912 A6 2.14134 0.00009 0.00000 -0.00091 -0.00145 2.13990 A7 2.09969 -0.00051 0.00000 0.00411 0.00371 2.10340 A8 2.12453 0.00056 0.00000 -0.00384 -0.00423 2.12030 A9 2.05888 -0.00004 0.00000 0.00035 0.00011 2.05899 A10 2.16163 -0.00005 0.00000 0.00025 0.00032 2.16194 A11 2.09339 0.00004 0.00000 0.00081 0.00077 2.09416 A12 2.02815 0.00001 0.00000 -0.00104 -0.00108 2.02707 A13 2.06828 -0.00004 0.00000 0.00030 0.00029 2.06857 A14 2.10154 0.00000 0.00000 -0.00045 -0.00045 2.10109 A15 2.11336 0.00004 0.00000 0.00016 0.00017 2.11353 A16 2.15691 -0.00002 0.00000 0.00016 0.00011 2.15702 A17 2.10170 0.00002 0.00000 -0.00043 -0.00041 2.10129 A18 2.02457 0.00000 0.00000 0.00029 0.00031 2.02488 A19 2.04775 0.00009 0.00000 -0.00038 -0.00039 2.04736 A20 2.07267 0.00007 0.00000 -0.00027 -0.00021 2.07246 A21 2.10091 -0.00001 0.00000 0.00028 0.00025 2.10116 A22 2.10955 -0.00007 0.00000 0.00002 -0.00001 2.10954 D1 3.05631 0.00154 0.00000 0.01831 0.01835 3.07466 D2 -0.03141 -0.00161 0.00000 -0.04107 -0.04110 -0.07252 D3 0.09066 0.00125 0.00000 0.02682 0.02686 0.11753 D4 -2.99707 -0.00190 0.00000 -0.03255 -0.03259 -3.02965 D5 -1.65807 -0.00269 0.00000 0.00000 0.00001 -1.65806 D6 1.46859 -0.00162 0.00000 0.04988 0.04989 1.51848 D7 1.42987 0.00044 0.00000 0.05926 0.05922 1.48909 D8 -1.72666 0.00152 0.00000 0.10914 0.10910 -1.61756 D9 -3.13958 0.00049 0.00000 0.02991 0.03002 -3.10956 D10 -0.00406 0.00054 0.00000 0.03188 0.03196 0.02790 D11 0.01640 -0.00054 0.00000 -0.01810 -0.01811 -0.00172 D12 -3.13127 -0.00050 0.00000 -0.01612 -0.01617 3.13574 D13 3.13096 -0.00051 0.00000 -0.02881 -0.02872 3.10224 D14 0.00026 -0.00058 0.00000 -0.03256 -0.03248 -0.03222 D15 -0.02523 0.00054 0.00000 0.01998 0.01997 -0.00526 D16 3.12726 0.00047 0.00000 0.01623 0.01621 -3.13972 D17 0.00077 0.00019 0.00000 0.00503 0.00505 0.00582 D18 -3.13495 0.00015 0.00000 0.00312 0.00317 -3.13179 D19 -0.00059 -0.00015 0.00000 -0.00320 -0.00321 -0.00380 D20 3.13597 0.00005 0.00000 0.00185 0.00184 3.13781 D21 -3.13809 -0.00019 0.00000 -0.00662 -0.00661 3.13849 D22 -0.00153 0.00001 0.00000 -0.00157 -0.00156 -0.00309 D23 0.01801 -0.00022 0.00000 -0.01021 -0.01019 0.00782 D24 -3.13454 -0.00015 0.00000 -0.00644 -0.00640 -3.14094 D25 -3.12770 -0.00018 0.00000 -0.00677 -0.00677 -3.13447 D26 0.00294 -0.00011 0.00000 -0.00300 -0.00298 -0.00005 D27 -0.00892 0.00016 0.00000 0.00593 0.00593 -0.00299 D28 3.13750 -0.00002 0.00000 0.00109 0.00109 3.13858 Item Value Threshold Converged? Maximum Force 0.001780 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.135139 0.001800 NO RMS Displacement 0.029476 0.001200 NO Predicted change in Energy=-2.089912D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.704123 0.166553 0.993528 2 6 0 0.568228 -0.188162 0.643547 3 6 0 1.585544 -0.022669 1.749433 4 6 0 2.352959 1.145213 1.840775 5 6 0 2.804987 -0.841455 3.649336 6 6 0 3.508986 0.363624 3.650491 7 7 0 3.294554 1.347497 2.768259 8 6 0 1.820642 -1.036028 2.682412 9 1 0 1.248867 -1.959626 2.646748 10 1 0 -1.424333 0.136793 0.284232 11 1 0 -0.911808 0.600556 1.880165 12 8 0 0.862990 -0.609124 -0.464028 13 1 0 2.200814 1.953676 1.127172 14 1 0 4.282015 0.549282 4.394344 15 1 0 3.023854 -1.606129 4.388675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366450 0.000000 3 C 2.418630 1.511722 0.000000 4 C 3.319842 2.529132 1.400434 0.000000 5 C 4.514781 3.803242 2.401475 2.724347 0.000000 6 C 4.984834 4.241961 2.731826 2.285246 1.395647 7 N 4.531414 3.782262 2.415798 1.337067 2.409872 8 C 3.266951 2.538580 1.397361 2.397817 1.393461 9 H 3.326852 2.759379 2.161095 3.392438 2.162637 10 H 1.011281 2.050610 3.351358 4.208048 5.492544 11 H 1.008770 2.083700 2.577259 3.310121 4.361642 12 O 2.276398 1.220990 2.401130 3.257273 4.554678 13 H 3.413257 2.736183 2.161412 1.089032 3.813016 14 H 6.047612 5.329589 3.820163 3.255320 2.161203 15 H 5.344833 4.697523 3.397305 3.809433 1.085934 6 7 8 9 10 6 C 0.000000 7 N 1.338776 0.000000 8 C 2.397229 2.803744 0.000000 9 H 3.393100 3.890587 1.086845 0.000000 10 H 5.976687 5.468463 4.201981 4.137929 0.000000 11 H 4.767977 4.363498 3.284553 3.436670 1.739184 12 O 4.987665 4.493167 3.316539 3.413164 2.519549 13 H 3.256796 2.063222 3.391406 4.304561 4.141654 14 H 1.088743 2.063100 3.391501 4.306820 7.044543 15 H 2.158749 3.379784 2.164271 2.511941 6.298460 11 12 13 14 15 11 H 0.000000 12 O 3.179383 0.000000 13 H 3.476542 3.299945 0.000000 14 H 5.770574 6.052720 4.120454 0.000000 15 H 5.162511 5.404821 4.897654 2.495756 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8709572 1.1202285 1.0237914 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.9859130810 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.72D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.002385 -0.027404 0.011818 Rot= 0.999993 0.003502 0.000044 0.000939 Ang= 0.42 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.979112146 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000229581 -0.000383996 0.000262437 2 6 0.000511631 0.000636874 -0.000460741 3 6 -0.000883613 0.000179525 0.000508953 4 6 0.000470516 -0.000241357 -0.000362294 5 6 -0.000112118 0.000002038 -0.000029379 6 6 0.000080338 -0.000088841 0.000093906 7 7 -0.000068168 0.000091692 -0.000099265 8 6 0.000233770 -0.000086482 0.000094843 9 1 0.000025394 -0.000028169 -0.000073947 10 1 0.000001243 -0.000036266 -0.000036154 11 1 -0.000024569 0.000023744 0.000014396 12 8 0.000027206 -0.000081644 0.000059125 13 1 0.000014318 -0.000005462 0.000012805 14 1 0.000009713 0.000026889 -0.000006332 15 1 -0.000056081 -0.000008545 0.000021647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000883613 RMS 0.000248954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000550990 RMS 0.000112367 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 54 out of 73 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= -2.15D-04 DEPred=-2.09D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 7.7967D-01 4.9424D-01 Trust test= 1.03D+00 RLast= 1.65D-01 DXMaxT set to 4.94D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00492 0.01004 0.01729 0.01811 0.02059 Eigenvalues --- 0.02455 0.02795 0.03030 0.03516 0.03782 Eigenvalues --- 0.03995 0.11431 0.12286 0.12866 0.13564 Eigenvalues --- 0.15007 0.15888 0.17054 0.19623 0.20982 Eigenvalues --- 0.22630 0.24251 0.25601 0.29822 0.34541 Eigenvalues --- 0.35016 0.35160 0.35348 0.35575 0.42090 Eigenvalues --- 0.43408 0.44499 0.46690 0.46952 0.49220 Eigenvalues --- 0.52506 0.59296 0.894401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.47375751D-06 EMin= 4.91509556D-03 Quartic linear search produced a step of 0.05796. Iteration 1 RMS(Cart)= 0.00248272 RMS(Int)= 0.00000987 Iteration 2 RMS(Cart)= 0.00000472 RMS(Int)= 0.00000893 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000893 Iteration 1 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58222 0.00020 -0.00007 0.00052 0.00045 2.58267 R2 1.91104 0.00002 0.00000 0.00008 0.00008 1.91113 R3 1.90630 0.00003 0.00000 0.00007 0.00007 1.90637 R4 2.85674 -0.00009 0.00009 -0.00043 -0.00034 2.85640 R5 2.30734 -0.00002 -0.00001 -0.00002 -0.00003 2.30731 R6 2.64644 0.00002 -0.00003 0.00007 0.00004 2.64647 R7 2.64063 0.00010 -0.00001 0.00022 0.00022 2.64085 R8 2.52669 -0.00003 0.00004 -0.00009 -0.00005 2.52664 R9 2.05797 -0.00001 0.00002 -0.00002 -0.00001 2.05797 R10 2.63739 0.00005 0.00001 0.00013 0.00014 2.63753 R11 2.63326 -0.00008 -0.00002 -0.00020 -0.00022 2.63304 R12 2.05212 0.00001 0.00000 0.00003 0.00003 2.05214 R13 2.52992 0.00013 -0.00005 0.00025 0.00020 2.53012 R14 2.05743 0.00001 0.00000 0.00002 0.00002 2.05744 R15 2.05384 0.00001 -0.00001 0.00003 0.00002 2.05385 A1 2.06673 -0.00005 0.00004 -0.00059 -0.00055 2.06617 A2 2.12763 0.00005 -0.00008 0.00020 0.00011 2.12774 A3 2.07431 0.00001 -0.00003 0.00005 0.00001 2.07432 A4 1.99416 0.00001 0.00006 0.00021 0.00023 1.99439 A5 2.14912 0.00005 0.00010 0.00000 0.00008 2.14919 A6 2.13990 -0.00006 -0.00008 -0.00021 -0.00033 2.13957 A7 2.10340 -0.00001 0.00021 0.00015 0.00033 2.10373 A8 2.12030 0.00003 -0.00025 -0.00007 -0.00035 2.11995 A9 2.05899 -0.00003 0.00001 -0.00013 -0.00014 2.05884 A10 2.16194 0.00001 0.00002 0.00006 0.00008 2.16202 A11 2.09416 0.00001 0.00004 0.00000 0.00004 2.09420 A12 2.02707 -0.00002 -0.00006 -0.00006 -0.00012 2.02695 A13 2.06857 0.00000 0.00002 0.00004 0.00005 2.06862 A14 2.10109 0.00003 -0.00003 0.00014 0.00012 2.10120 A15 2.11353 -0.00004 0.00001 -0.00018 -0.00017 2.11336 A16 2.15702 -0.00004 0.00001 -0.00013 -0.00013 2.15689 A17 2.10129 0.00005 -0.00002 0.00027 0.00024 2.10153 A18 2.02488 -0.00001 0.00002 -0.00013 -0.00011 2.02476 A19 2.04736 0.00002 -0.00002 0.00006 0.00004 2.04740 A20 2.07246 0.00004 -0.00001 0.00012 0.00011 2.07257 A21 2.10116 -0.00006 0.00001 -0.00044 -0.00043 2.10073 A22 2.10954 0.00002 0.00000 0.00032 0.00032 2.10986 D1 3.07466 0.00020 0.00106 0.00007 0.00113 3.07580 D2 -0.07252 -0.00015 -0.00238 0.00043 -0.00195 -0.07447 D3 0.11753 0.00018 0.00156 0.00224 0.00380 0.12133 D4 -3.02965 -0.00017 -0.00189 0.00261 0.00072 -3.02893 D5 -1.65806 -0.00055 0.00000 0.00000 0.00000 -1.65806 D6 1.51848 -0.00030 0.00289 0.00212 0.00501 1.52350 D7 1.48909 -0.00020 0.00343 -0.00037 0.00306 1.49215 D8 -1.61756 0.00005 0.00632 0.00175 0.00808 -1.60948 D9 -3.10956 0.00009 0.00174 0.00013 0.00188 -3.10768 D10 0.02790 0.00013 0.00185 0.00084 0.00270 0.03060 D11 -0.00172 -0.00015 -0.00105 -0.00191 -0.00296 -0.00468 D12 3.13574 -0.00011 -0.00094 -0.00120 -0.00214 3.13360 D13 3.10224 -0.00008 -0.00166 0.00066 -0.00100 3.10124 D14 -0.03222 -0.00010 -0.00188 0.00053 -0.00135 -0.03357 D15 -0.00526 0.00016 0.00116 0.00272 0.00388 -0.00138 D16 -3.13972 0.00014 0.00094 0.00259 0.00353 -3.13619 D17 0.00582 0.00005 0.00029 0.00023 0.00052 0.00634 D18 -3.13179 0.00001 0.00018 -0.00045 -0.00027 -3.13205 D19 -0.00380 -0.00001 -0.00019 0.00028 0.00010 -0.00370 D20 3.13781 0.00001 0.00011 0.00037 0.00047 3.13828 D21 3.13849 -0.00003 -0.00038 -0.00018 -0.00057 3.13792 D22 -0.00309 -0.00001 -0.00009 -0.00010 -0.00019 -0.00328 D23 0.00782 -0.00009 -0.00059 -0.00198 -0.00257 0.00525 D24 -3.14094 -0.00006 -0.00037 -0.00185 -0.00222 3.14003 D25 -3.13447 -0.00007 -0.00039 -0.00151 -0.00190 -3.13637 D26 -0.00005 -0.00004 -0.00017 -0.00138 -0.00155 -0.00160 D27 -0.00299 0.00003 0.00034 0.00061 0.00095 -0.00204 D28 3.13858 0.00001 0.00006 0.00053 0.00059 3.13918 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.010534 0.001800 NO RMS Displacement 0.002482 0.001200 NO Predicted change in Energy=-1.394911D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.705095 0.167724 0.992832 2 6 0 0.567669 -0.188250 0.644704 3 6 0 1.584009 -0.021757 1.751090 4 6 0 2.352267 1.145646 1.841757 5 6 0 2.805699 -0.841858 3.649083 6 6 0 3.509356 0.363508 3.650674 7 7 0 3.294526 1.347585 2.768604 8 6 0 1.821619 -1.036523 2.682073 9 1 0 1.251401 -1.961020 2.644573 10 1 0 -1.424408 0.136135 0.282641 11 1 0 -0.913175 0.606130 1.877249 12 8 0 0.862936 -0.613988 -0.460894 13 1 0 2.199759 1.954400 1.128565 14 1 0 4.282575 0.549267 4.394317 15 1 0 3.025039 -1.606999 4.387820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366689 0.000000 3 C 2.418854 1.511541 0.000000 4 C 3.320311 2.529230 1.400454 0.000000 5 C 4.516702 3.802930 2.401556 2.724372 0.000000 6 C 4.986386 4.241911 2.731997 2.285340 1.395723 7 N 4.532373 3.782259 2.415844 1.337040 2.409950 8 C 3.269255 2.538273 1.397475 2.397828 1.393347 9 H 3.329816 2.758565 2.160945 3.392314 2.162731 10 H 1.011326 2.050533 3.351394 4.208708 5.493924 11 H 1.008806 2.084012 2.578001 3.309902 4.366474 12 O 2.276645 1.220976 2.400741 3.258316 4.551721 13 H 3.413036 2.736565 2.161454 1.089029 3.813035 14 H 6.049176 5.329546 3.820337 3.255353 2.161427 15 H 5.346913 4.697066 3.397338 3.809477 1.085948 6 7 8 9 10 6 C 0.000000 7 N 1.338883 0.000000 8 C 2.397234 2.803732 0.000000 9 H 3.393232 3.890579 1.086853 0.000000 10 H 5.978074 5.469548 4.203461 4.139654 0.000000 11 H 4.771026 4.364518 3.290159 3.444480 1.739260 12 O 4.986384 4.493335 3.312982 3.407246 2.519419 13 H 3.256841 2.063120 3.391459 4.304437 4.142012 14 H 1.088751 2.063128 3.391580 4.307106 7.046006 15 H 2.158899 3.379948 2.164079 2.511977 6.299888 11 12 13 14 15 11 H 0.000000 12 O 3.179650 0.000000 13 H 3.474007 3.303044 0.000000 14 H 5.773620 6.051460 4.120395 0.000000 15 H 5.168214 5.400999 4.897693 2.496182 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8707476 1.1201004 1.0238521 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.9768564986 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.73D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.000650 -0.002104 0.001423 Rot= 1.000000 0.000254 -0.000048 0.000075 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.979113621 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000060996 -0.000355975 0.000107484 2 6 0.000235520 0.000391850 -0.000283092 3 6 -0.000485994 0.000131246 0.000380239 4 6 0.000289251 -0.000182522 -0.000246860 5 6 -0.000001217 0.000007780 -0.000008436 6 6 0.000006169 -0.000024820 0.000020072 7 7 -0.000001474 0.000009201 -0.000010358 8 6 0.000030026 0.000010530 0.000035845 9 1 0.000003812 -0.000007324 -0.000004885 10 1 0.000004574 -0.000000446 0.000001290 11 1 -0.000002622 0.000007908 -0.000005054 12 8 -0.000000829 0.000013195 0.000013529 13 1 0.000011952 -0.000003080 0.000002158 14 1 -0.000004319 0.000007673 -0.000005956 15 1 -0.000023851 -0.000005216 0.000004025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000485994 RMS 0.000149978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000418392 RMS 0.000077331 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 54 out of 73 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= -1.48D-06 DEPred=-1.39D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-02 DXNew= 8.3121D-01 4.1970D-02 Trust test= 1.06D+00 RLast= 1.40D-02 DXMaxT set to 4.94D-01 ITU= 1 1 0 Eigenvalues --- 0.00496 0.00980 0.01733 0.01804 0.01978 Eigenvalues --- 0.02454 0.02793 0.03031 0.03519 0.03807 Eigenvalues --- 0.04045 0.11438 0.12282 0.12860 0.13593 Eigenvalues --- 0.14955 0.15876 0.16965 0.19607 0.20892 Eigenvalues --- 0.22601 0.24250 0.25601 0.29803 0.34542 Eigenvalues --- 0.35041 0.35158 0.35348 0.35576 0.42177 Eigenvalues --- 0.43345 0.44513 0.46728 0.46982 0.49231 Eigenvalues --- 0.52340 0.59249 0.894671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.28896770D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06683 -0.06683 Iteration 1 RMS(Cart)= 0.00017634 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58267 0.00000 0.00003 -0.00005 -0.00002 2.58265 R2 1.91113 -0.00001 0.00001 -0.00002 -0.00002 1.91111 R3 1.90637 0.00000 0.00000 -0.00001 0.00000 1.90637 R4 2.85640 -0.00001 -0.00002 0.00000 -0.00002 2.85638 R5 2.30731 -0.00002 0.00000 -0.00001 -0.00002 2.30729 R6 2.64647 0.00000 0.00000 0.00000 0.00000 2.64648 R7 2.64085 0.00002 0.00001 0.00001 0.00003 2.64087 R8 2.52664 0.00000 0.00000 0.00000 0.00000 2.52664 R9 2.05797 0.00000 0.00000 -0.00001 -0.00001 2.05796 R10 2.63753 -0.00001 0.00001 -0.00003 -0.00002 2.63752 R11 2.63304 -0.00002 -0.00001 -0.00003 -0.00005 2.63300 R12 2.05214 0.00000 0.00000 0.00000 0.00000 2.05215 R13 2.53012 0.00001 0.00001 0.00002 0.00003 2.53015 R14 2.05744 -0.00001 0.00000 -0.00002 -0.00002 2.05742 R15 2.05385 0.00000 0.00000 0.00001 0.00001 2.05387 A1 2.06617 0.00000 -0.00004 0.00003 0.00000 2.06617 A2 2.12774 0.00000 0.00001 0.00006 0.00007 2.12781 A3 2.07432 0.00000 0.00000 -0.00001 -0.00001 2.07431 A4 1.99439 0.00000 0.00002 0.00001 0.00002 1.99441 A5 2.14919 0.00000 0.00001 -0.00001 0.00000 2.14919 A6 2.13957 0.00000 -0.00002 0.00001 -0.00002 2.13955 A7 2.10373 0.00001 0.00002 -0.00001 0.00001 2.10374 A8 2.11995 0.00001 -0.00002 0.00008 0.00006 2.12001 A9 2.05884 -0.00002 -0.00001 -0.00007 -0.00008 2.05876 A10 2.16202 0.00000 0.00001 0.00001 0.00002 2.16204 A11 2.09420 0.00001 0.00000 0.00004 0.00005 2.09425 A12 2.02695 -0.00001 -0.00001 -0.00006 -0.00006 2.02689 A13 2.06862 0.00000 0.00000 -0.00001 0.00000 2.06861 A14 2.10120 0.00002 0.00001 0.00011 0.00012 2.10132 A15 2.11336 -0.00002 -0.00001 -0.00010 -0.00011 2.11325 A16 2.15689 -0.00001 -0.00001 -0.00004 -0.00004 2.15685 A17 2.10153 0.00002 0.00002 0.00008 0.00010 2.10163 A18 2.02476 -0.00001 -0.00001 -0.00005 -0.00005 2.02471 A19 2.04740 0.00001 0.00000 0.00003 0.00003 2.04743 A20 2.07257 0.00002 0.00001 0.00007 0.00008 2.07265 A21 2.10073 -0.00001 -0.00003 0.00000 -0.00003 2.10070 A22 2.10986 -0.00001 0.00002 -0.00007 -0.00005 2.10981 D1 3.07580 0.00011 0.00008 0.00008 0.00016 3.07595 D2 -0.07447 -0.00011 -0.00013 0.00041 0.00028 -0.07418 D3 0.12133 0.00011 0.00025 -0.00042 -0.00016 0.12117 D4 -3.02893 -0.00011 0.00005 -0.00009 -0.00004 -3.02897 D5 -1.65806 -0.00042 0.00000 0.00000 0.00000 -1.65806 D6 1.52350 -0.00026 0.00033 0.00017 0.00050 1.52400 D7 1.49215 -0.00020 0.00020 -0.00033 -0.00012 1.49203 D8 -1.60948 -0.00004 0.00054 -0.00016 0.00038 -1.60910 D9 -3.10768 0.00008 0.00013 0.00010 0.00023 -3.10745 D10 0.03060 0.00009 0.00018 0.00008 0.00026 0.03086 D11 -0.00468 -0.00008 -0.00020 -0.00005 -0.00025 -0.00493 D12 3.13360 -0.00007 -0.00014 -0.00008 -0.00022 3.13338 D13 3.10124 -0.00008 -0.00007 -0.00010 -0.00017 3.10108 D14 -0.03357 -0.00009 -0.00009 0.00006 -0.00003 -0.03359 D15 -0.00138 0.00007 0.00026 0.00006 0.00032 -0.00106 D16 -3.13619 0.00007 0.00024 0.00023 0.00046 -3.13573 D17 0.00634 0.00003 0.00004 0.00000 0.00004 0.00638 D18 -3.13205 0.00002 -0.00002 0.00003 0.00001 -3.13204 D19 -0.00370 -0.00002 0.00001 -0.00003 -0.00002 -0.00373 D20 3.13828 0.00000 0.00003 -0.00001 0.00002 3.13830 D21 3.13792 -0.00002 -0.00004 0.00004 0.00000 3.13792 D22 -0.00328 0.00000 -0.00001 0.00006 0.00005 -0.00323 D23 0.00525 -0.00003 -0.00017 -0.00002 -0.00020 0.00506 D24 3.14003 -0.00003 -0.00015 -0.00019 -0.00034 3.13969 D25 -3.13637 -0.00002 -0.00013 -0.00010 -0.00023 -3.13660 D26 -0.00160 -0.00002 -0.00010 -0.00026 -0.00037 -0.00196 D27 -0.00204 0.00002 0.00006 0.00004 0.00011 -0.00193 D28 3.13918 0.00000 0.00004 0.00003 0.00007 3.13924 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000568 0.001800 YES RMS Displacement 0.000176 0.001200 YES Predicted change in Energy=-2.167106D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3667 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0113 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0088 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5115 -DE/DX = 0.0 ! ! R5 R(2,12) 1.221 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4005 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3975 -DE/DX = 0.0 ! ! R8 R(4,7) 1.337 -DE/DX = 0.0 ! ! R9 R(4,13) 1.089 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3957 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3933 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3389 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,10) 118.3831 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.9107 -DE/DX = 0.0 ! ! A3 A(10,1,11) 118.8499 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.2702 -DE/DX = 0.0 ! ! A5 A(1,2,12) 123.1397 -DE/DX = 0.0 ! ! A6 A(3,2,12) 122.5881 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.5348 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.4641 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.963 -DE/DX = 0.0 ! ! A10 A(3,4,7) 123.8749 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.989 -DE/DX = 0.0 ! ! A12 A(7,4,13) 116.1358 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.5232 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.3901 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.0868 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.5807 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.409 -DE/DX = 0.0 ! ! A18 A(7,6,14) 116.0103 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.3072 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.7498 -DE/DX = 0.0 ! ! A21 A(3,8,9) 120.3632 -DE/DX = 0.0 ! ! A22 A(5,8,9) 120.8859 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 176.2301 -DE/DX = 0.0001 ! ! D2 D(10,1,2,12) -4.2666 -DE/DX = -0.0001 ! ! D3 D(11,1,2,3) 6.9517 -DE/DX = 0.0001 ! ! D4 D(11,1,2,12) -173.5451 -DE/DX = -0.0001 ! ! D5 D(1,2,3,4) -94.9998 -DE/DX = -0.0004 ! ! D6 D(1,2,3,8) 87.2899 -DE/DX = -0.0003 ! ! D7 D(12,2,3,4) 85.4938 -DE/DX = -0.0002 ! ! D8 D(12,2,3,8) -92.2164 -DE/DX = 0.0 ! ! D9 D(2,3,4,7) -178.0569 -DE/DX = 0.0001 ! ! D10 D(2,3,4,13) 1.7534 -DE/DX = 0.0001 ! ! D11 D(8,3,4,7) -0.2681 -DE/DX = -0.0001 ! ! D12 D(8,3,4,13) 179.5422 -DE/DX = -0.0001 ! ! D13 D(2,3,8,5) 177.688 -DE/DX = -0.0001 ! ! D14 D(2,3,8,9) -1.9233 -DE/DX = -0.0001 ! ! D15 D(4,3,8,5) -0.0791 -DE/DX = 0.0001 ! ! D16 D(4,3,8,9) -179.6904 -DE/DX = 0.0001 ! ! D17 D(3,4,7,6) 0.3635 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) -179.4535 -DE/DX = 0.0 ! ! D19 D(8,5,6,7) -0.2122 -DE/DX = 0.0 ! ! D20 D(8,5,6,14) 179.8103 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) 179.7896 -DE/DX = 0.0 ! ! D22 D(15,5,6,14) -0.1879 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) 0.3011 -DE/DX = 0.0 ! ! D24 D(6,5,8,9) 179.9102 -DE/DX = 0.0 ! ! D25 D(15,5,8,3) -179.7008 -DE/DX = 0.0 ! ! D26 D(15,5,8,9) -0.0916 -DE/DX = 0.0 ! ! D27 D(5,6,7,4) -0.1168 -DE/DX = 0.0 ! ! D28 D(14,6,7,4) 179.8616 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01486601 RMS(Int)= 0.00799028 Iteration 2 RMS(Cart)= 0.00017585 RMS(Int)= 0.00798951 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00798951 Iteration 1 RMS(Cart)= 0.00809950 RMS(Int)= 0.00435327 Iteration 2 RMS(Cart)= 0.00441418 RMS(Int)= 0.00486279 Iteration 3 RMS(Cart)= 0.00240533 RMS(Int)= 0.00549201 Iteration 4 RMS(Cart)= 0.00131055 RMS(Int)= 0.00590651 Iteration 5 RMS(Cart)= 0.00071400 RMS(Int)= 0.00614895 Iteration 6 RMS(Cart)= 0.00038898 RMS(Int)= 0.00628533 Iteration 7 RMS(Cart)= 0.00021191 RMS(Int)= 0.00636081 Iteration 8 RMS(Cart)= 0.00011544 RMS(Int)= 0.00640227 Iteration 9 RMS(Cart)= 0.00006289 RMS(Int)= 0.00642495 Iteration 10 RMS(Cart)= 0.00003426 RMS(Int)= 0.00643734 Iteration 11 RMS(Cart)= 0.00001866 RMS(Int)= 0.00644409 Iteration 12 RMS(Cart)= 0.00001017 RMS(Int)= 0.00644778 Iteration 13 RMS(Cart)= 0.00000554 RMS(Int)= 0.00644978 Iteration 14 RMS(Cart)= 0.00000302 RMS(Int)= 0.00645088 Iteration 15 RMS(Cart)= 0.00000164 RMS(Int)= 0.00645147 Iteration 16 RMS(Cart)= 0.00000090 RMS(Int)= 0.00645180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.694503 0.199695 0.987293 2 6 0 0.562134 -0.219607 0.650785 3 6 0 1.588777 -0.046364 1.746568 4 6 0 2.328930 1.138189 1.847301 5 6 0 2.817899 -0.847788 3.647403 6 6 0 3.500390 0.369790 3.652963 7 7 0 3.266626 1.353963 2.775655 8 6 0 1.838354 -1.056981 2.678843 9 1 0 1.282109 -1.989920 2.640078 10 1 0 -1.412619 0.186092 0.275312 11 1 0 -0.885341 0.664280 1.862236 12 8 0 0.845648 -0.657084 -0.453306 13 1 0 2.157929 1.948912 1.140551 14 1 0 4.269136 0.567292 4.398210 15 1 0 3.048708 -1.610468 4.385199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366817 0.000000 3 C 2.418763 1.511538 0.000000 4 C 3.280477 2.529195 1.400407 0.000000 5 C 4.528838 3.802999 2.401290 2.724622 0.000000 6 C 4.973113 4.241911 2.731628 2.285426 1.395823 7 N 4.496789 3.782257 2.415597 1.337039 2.410188 8 C 3.294835 2.538296 1.397416 2.398104 1.393334 9 H 3.381288 2.758560 2.160976 3.392550 2.162827 10 H 1.011332 2.050664 3.350673 4.168552 5.507920 11 H 1.008852 2.084239 2.576753 3.249054 4.380314 12 O 2.276283 1.220977 2.400972 3.273519 4.554334 13 H 3.349570 2.736587 2.161554 1.089039 3.813318 14 H 6.033838 5.329566 3.819962 3.255375 2.161540 15 H 5.369738 4.697168 3.397086 3.809741 1.085955 6 7 8 9 10 6 C 0.000000 7 N 1.338996 0.000000 8 C 2.397280 2.803923 0.000000 9 H 3.393367 3.890789 1.086870 0.000000 10 H 5.964891 5.432400 4.229777 4.193889 0.000000 11 H 4.746373 4.306834 3.323868 3.513923 1.739257 12 O 4.996356 4.509061 3.309945 3.396465 2.518254 13 H 3.256998 2.063186 3.391734 4.304653 4.074922 14 H 1.088748 2.063144 3.391636 4.307284 7.030359 15 H 2.159076 3.380233 2.164015 2.512032 6.326313 11 12 13 14 15 11 H 0.000000 12 O 3.178689 0.000000 13 H 3.381213 3.324708 0.000000 14 H 5.745364 6.062721 4.120486 0.000000 15 H 5.197746 5.401254 4.898001 2.496448 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8690309 1.1200747 1.0249132 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.0077254590 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.73D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.008098 -0.029192 0.003511 Rot= 0.999998 0.001698 -0.000124 -0.000379 Ang= 0.20 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.978922562 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000282027 -0.001417213 0.000722604 2 6 0.001972921 0.006149433 -0.002859887 3 6 -0.002720813 -0.001000400 0.002389653 4 6 0.000503293 -0.000300264 -0.000662630 5 6 0.000054257 -0.000034453 -0.000017422 6 6 -0.000091602 0.000054200 0.000045587 7 7 0.000048210 -0.000158065 0.000076529 8 6 0.000951183 -0.000209481 -0.000415590 9 1 0.000082633 -0.000004441 -0.000048534 10 1 0.000081943 0.000005551 -0.000031304 11 1 -0.000082793 -0.000400781 0.000119861 12 8 -0.000549649 -0.002699652 0.000721793 13 1 0.000054252 -0.000019279 -0.000061940 14 1 0.000016887 -0.000009257 -0.000033594 15 1 -0.000038697 0.000044102 0.000054873 ------------------------------------------------------------------- Cartesian Forces: Max 0.006149433 RMS 0.001307169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001644790 RMS 0.000488133 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 55 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00496 0.00979 0.01733 0.01804 0.01978 Eigenvalues --- 0.02454 0.02794 0.03031 0.03519 0.03807 Eigenvalues --- 0.04042 0.11436 0.12283 0.12859 0.13593 Eigenvalues --- 0.14955 0.15877 0.16975 0.19620 0.20888 Eigenvalues --- 0.22597 0.24264 0.25597 0.29803 0.34535 Eigenvalues --- 0.35035 0.35155 0.35348 0.35570 0.42162 Eigenvalues --- 0.43343 0.44515 0.46726 0.46983 0.49232 Eigenvalues --- 0.52347 0.59249 0.894681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.21329153D-04 EMin= 4.95759635D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03062186 RMS(Int)= 0.00070188 Iteration 2 RMS(Cart)= 0.00080065 RMS(Int)= 0.00014798 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00014798 Iteration 1 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58291 -0.00009 0.00000 -0.00127 -0.00127 2.58164 R2 1.91114 -0.00004 0.00000 -0.00011 -0.00011 1.91103 R3 1.90645 -0.00006 0.00000 -0.00008 -0.00008 1.90638 R4 2.85639 0.00000 0.00000 0.00072 0.00072 2.85711 R5 2.30731 0.00019 0.00000 -0.00026 -0.00026 2.30705 R6 2.64639 -0.00003 0.00000 -0.00032 -0.00028 2.64611 R7 2.64073 0.00011 0.00000 0.00035 0.00039 2.64113 R8 2.52664 0.00006 0.00000 0.00061 0.00061 2.52725 R9 2.05799 0.00002 0.00000 0.00015 0.00015 2.05814 R10 2.63772 -0.00010 0.00000 0.00002 -0.00003 2.63770 R11 2.63302 0.00000 0.00000 -0.00084 -0.00084 2.63218 R12 2.05216 0.00000 0.00000 -0.00002 -0.00002 2.05214 R13 2.53034 -0.00011 0.00000 -0.00049 -0.00053 2.52981 R14 2.05743 -0.00001 0.00000 -0.00018 -0.00018 2.05725 R15 2.05389 -0.00004 0.00000 -0.00010 -0.00010 2.05379 A1 2.06619 -0.00009 0.00000 0.00049 0.00049 2.06668 A2 2.12787 0.00009 0.00000 -0.00024 -0.00024 2.12763 A3 2.07423 0.00005 0.00000 -0.00041 -0.00041 2.07382 A4 1.99414 -0.00023 0.00000 0.00157 0.00107 1.99521 A5 2.14842 0.00015 0.00000 0.00150 0.00099 2.14941 A6 2.13993 0.00017 0.00000 -0.00100 -0.00151 2.13841 A7 2.10374 -0.00047 0.00000 0.00379 0.00330 2.10704 A8 2.12006 0.00061 0.00000 -0.00307 -0.00355 2.11651 A9 2.05935 -0.00015 0.00000 -0.00116 -0.00147 2.05788 A10 2.16171 0.00000 0.00000 0.00080 0.00088 2.16259 A11 2.09442 0.00000 0.00000 0.00091 0.00087 2.09529 A12 2.02704 0.00000 0.00000 -0.00170 -0.00174 2.02531 A13 2.06858 -0.00003 0.00000 0.00030 0.00028 2.06886 A14 2.10134 -0.00001 0.00000 0.00065 0.00066 2.10200 A15 2.11327 0.00004 0.00000 -0.00095 -0.00094 2.11233 A16 2.15697 -0.00003 0.00000 -0.00045 -0.00051 2.15646 A17 2.10158 0.00003 0.00000 0.00070 0.00072 2.10230 A18 2.02464 0.00001 0.00000 -0.00024 -0.00022 2.02442 A19 2.04738 0.00010 0.00000 -0.00005 -0.00006 2.04733 A20 2.07229 0.00012 0.00000 0.00085 0.00092 2.07320 A21 2.10085 -0.00005 0.00000 -0.00046 -0.00050 2.10035 A22 2.11001 -0.00006 0.00000 -0.00037 -0.00040 2.10961 D1 3.05199 0.00124 0.00000 0.02157 0.02159 3.07358 D2 -0.05023 -0.00130 0.00000 -0.03640 -0.03642 -0.08665 D3 0.09722 0.00093 0.00000 0.02260 0.02263 0.11984 D4 -3.00500 -0.00161 0.00000 -0.03536 -0.03539 -3.04039 D5 -1.57080 -0.00158 0.00000 0.00000 0.00001 -1.57079 D6 1.58024 -0.00088 0.00000 0.05556 0.05559 1.63583 D7 1.53164 0.00094 0.00000 0.05771 0.05767 1.58931 D8 -1.60051 0.00164 0.00000 0.11328 0.11326 -1.48725 D9 -3.12275 0.00031 0.00000 0.03217 0.03227 -3.09048 D10 0.01384 0.00032 0.00000 0.03439 0.03446 0.04830 D11 0.00972 -0.00036 0.00000 -0.02151 -0.02151 -0.01179 D12 -3.13687 -0.00035 0.00000 -0.01929 -0.01931 3.12700 D13 3.11744 -0.00032 0.00000 -0.02983 -0.02972 3.08772 D14 -0.01548 -0.00036 0.00000 -0.03227 -0.03218 -0.04766 D15 -0.01494 0.00037 0.00000 0.02435 0.02433 0.00939 D16 3.13533 0.00032 0.00000 0.02190 0.02186 -3.12600 D17 0.00049 0.00011 0.00000 0.00552 0.00554 0.00603 D18 -3.13628 0.00011 0.00000 0.00337 0.00342 -3.13286 D19 -0.00025 -0.00010 0.00000 -0.00349 -0.00351 -0.00376 D20 3.13771 0.00004 0.00000 0.00203 0.00202 3.13973 D21 -3.14016 -0.00012 0.00000 -0.00676 -0.00676 3.13627 D22 -0.00220 0.00002 0.00000 -0.00124 -0.00123 -0.00343 D23 0.01061 -0.00015 0.00000 -0.01287 -0.01286 -0.00225 D24 -3.13970 -0.00011 0.00000 -0.01041 -0.01037 3.13311 D25 -3.13267 -0.00013 0.00000 -0.00958 -0.00959 3.14093 D26 0.00020 -0.00009 0.00000 -0.00712 -0.00711 -0.00691 D27 -0.00537 0.00013 0.00000 0.00735 0.00734 0.00197 D28 3.13970 -0.00001 0.00000 0.00205 0.00204 -3.14144 Item Value Threshold Converged? Maximum Force 0.001801 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.131135 0.001800 NO RMS Displacement 0.030493 0.001200 NO Predicted change in Energy=-2.169312D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.700787 0.215893 0.968185 2 6 0 0.558129 -0.215606 0.659497 3 6 0 1.568937 -0.031103 1.768605 4 6 0 2.316858 1.148672 1.865939 5 6 0 2.829287 -0.853214 3.640499 6 6 0 3.508126 0.366342 3.652557 7 7 0 3.265762 1.356751 2.785083 8 6 0 1.841937 -1.055705 2.679108 9 1 0 1.295223 -1.993725 2.630190 10 1 0 -1.412174 0.177242 0.250478 11 1 0 -0.899420 0.712435 1.823573 12 8 0 0.844886 -0.726478 -0.411592 13 1 0 2.142492 1.964324 1.165592 14 1 0 4.284306 0.558499 4.391327 15 1 0 3.070616 -1.624328 4.366050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366143 0.000000 3 C 2.419364 1.511918 0.000000 4 C 3.283629 2.531775 1.400260 0.000000 5 C 4.554742 3.801458 2.401736 2.723819 0.000000 6 C 4.994340 4.242588 2.732708 2.285423 1.395810 7 N 4.509566 3.784403 2.416316 1.337363 2.409604 8 C 3.318081 2.536289 1.397624 2.397096 1.392887 9 H 3.410091 2.754750 2.160817 3.391529 2.162138 10 H 1.011271 2.050297 3.351886 4.178405 5.526670 11 H 1.008810 2.083455 2.578499 3.246004 4.433479 12 O 2.276170 1.220840 2.400219 3.296974 4.513685 13 H 3.343683 2.741977 2.162018 1.089118 3.812528 14 H 6.056932 5.330121 3.820933 3.255263 2.161887 15 H 5.399572 4.694212 3.397076 3.808967 1.085947 6 7 8 9 10 6 C 0.000000 7 N 1.338715 0.000000 8 C 2.397083 2.803292 0.000000 9 H 3.392947 3.890077 1.086817 0.000000 10 H 5.984919 5.449638 4.243541 4.207865 0.000000 11 H 4.784498 4.323007 3.372432 3.576365 1.738959 12 O 4.980402 4.518762 3.264189 3.325831 2.519796 13 H 3.256301 2.062433 3.391407 4.304540 4.082493 14 H 1.088651 2.062682 3.391535 4.306979 7.052792 15 H 2.159457 3.379995 2.163043 2.510316 6.346574 11 12 13 14 15 11 H 0.000000 12 O 3.179472 0.000000 13 H 3.354609 3.378122 0.000000 14 H 5.786888 6.045560 4.119354 0.000000 15 H 5.261733 5.346575 4.897220 2.497682 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8726749 1.1195202 1.0236939 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.9666594675 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.73D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.004402 -0.026107 0.014329 Rot= 0.999993 0.003584 -0.000125 0.001177 Ang= 0.43 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.979141155 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000143525 0.000600039 -0.000126461 2 6 -0.000167514 -0.000343028 0.000628298 3 6 0.000788201 -0.000212820 -0.000645217 4 6 -0.000371792 0.000326805 0.000401078 5 6 -0.000091308 -0.000075542 0.000112285 6 6 -0.000027596 0.000181120 -0.000119589 7 7 0.000001082 -0.000034433 0.000054108 8 6 -0.000073464 -0.000193732 -0.000156807 9 1 -0.000037404 0.000045661 -0.000022941 10 1 -0.000040196 0.000003590 -0.000070972 11 1 0.000016189 -0.000015213 0.000053206 12 8 0.000087073 -0.000245922 -0.000117278 13 1 -0.000049539 -0.000026526 -0.000058523 14 1 0.000042779 -0.000046446 0.000054777 15 1 0.000067014 0.000036448 0.000014035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000788201 RMS 0.000244378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000627118 RMS 0.000136361 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 55 out of 73 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= -2.19D-04 DEPred=-2.17D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 8.3121D-01 5.1505D-01 Trust test= 1.01D+00 RLast= 1.72D-01 DXMaxT set to 5.15D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00495 0.01012 0.01729 0.01797 0.01982 Eigenvalues --- 0.02456 0.02791 0.03032 0.03519 0.03761 Eigenvalues --- 0.03963 0.11437 0.12281 0.12863 0.13584 Eigenvalues --- 0.14937 0.15876 0.16987 0.19614 0.20906 Eigenvalues --- 0.22602 0.24261 0.25610 0.29804 0.34541 Eigenvalues --- 0.35039 0.35157 0.35348 0.35576 0.42207 Eigenvalues --- 0.43355 0.44508 0.46745 0.46997 0.49239 Eigenvalues --- 0.52335 0.59253 0.894581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.58623783D-06 EMin= 4.95304116D-03 Quartic linear search produced a step of 0.03508. Iteration 1 RMS(Cart)= 0.00113650 RMS(Int)= 0.00000563 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000547 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000547 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58164 0.00031 -0.00004 0.00077 0.00073 2.58236 R2 1.91103 0.00008 0.00000 0.00019 0.00018 1.91121 R3 1.90638 0.00004 0.00000 0.00009 0.00009 1.90647 R4 2.85711 -0.00011 0.00003 -0.00044 -0.00042 2.85669 R5 2.30705 0.00022 -0.00001 0.00024 0.00023 2.30729 R6 2.64611 0.00002 -0.00001 -0.00003 -0.00004 2.64607 R7 2.64113 -0.00003 0.00001 0.00006 0.00007 2.64120 R8 2.52725 -0.00001 0.00002 0.00001 0.00003 2.52728 R9 2.05814 0.00003 0.00001 0.00007 0.00007 2.05821 R10 2.63770 0.00013 0.00000 0.00033 0.00033 2.63803 R11 2.63218 0.00010 -0.00003 0.00018 0.00015 2.63233 R12 2.05214 0.00000 0.00000 -0.00001 -0.00001 2.05214 R13 2.52981 -0.00004 -0.00002 -0.00013 -0.00015 2.52965 R14 2.05725 0.00006 -0.00001 0.00018 0.00018 2.05743 R15 2.05379 -0.00002 0.00000 -0.00008 -0.00009 2.05370 A1 2.06668 0.00000 0.00002 -0.00015 -0.00014 2.06654 A2 2.12763 -0.00003 -0.00001 -0.00047 -0.00048 2.12715 A3 2.07382 0.00003 -0.00001 0.00014 0.00012 2.07394 A4 1.99521 0.00006 0.00004 0.00034 0.00035 1.99556 A5 2.14941 0.00006 0.00003 -0.00001 0.00001 2.14941 A6 2.13841 -0.00012 -0.00005 -0.00035 -0.00042 2.13799 A7 2.10704 0.00000 0.00012 0.00027 0.00036 2.10740 A8 2.11651 -0.00012 -0.00012 -0.00076 -0.00090 2.11561 A9 2.05788 0.00013 -0.00005 0.00057 0.00050 2.05838 A10 2.16259 -0.00002 0.00003 -0.00013 -0.00010 2.16248 A11 2.09529 -0.00007 0.00003 -0.00049 -0.00046 2.09483 A12 2.02531 0.00009 -0.00006 0.00063 0.00057 2.02587 A13 2.06886 -0.00002 0.00001 -0.00002 -0.00001 2.06884 A14 2.10200 -0.00007 0.00002 -0.00057 -0.00055 2.10145 A15 2.11233 0.00009 -0.00003 0.00059 0.00056 2.11289 A16 2.15646 0.00006 -0.00002 0.00033 0.00031 2.15677 A17 2.10230 -0.00009 0.00003 -0.00058 -0.00056 2.10174 A18 2.02442 0.00003 -0.00001 0.00026 0.00025 2.02467 A19 2.04733 -0.00004 0.00000 -0.00023 -0.00023 2.04710 A20 2.07320 -0.00011 0.00003 -0.00051 -0.00048 2.07272 A21 2.10035 0.00000 -0.00002 -0.00026 -0.00028 2.10007 A22 2.10961 0.00011 -0.00001 0.00078 0.00076 2.11038 D1 3.07358 -0.00013 0.00076 -0.00132 -0.00056 3.07302 D2 -0.08665 0.00011 -0.00128 -0.00250 -0.00378 -0.09043 D3 0.11984 -0.00015 0.00079 0.00166 0.00245 0.12230 D4 -3.04039 0.00009 -0.00124 0.00048 -0.00076 -3.04116 D5 -1.57079 0.00063 0.00000 0.00000 0.00000 -1.57079 D6 1.63583 0.00038 0.00195 -0.00138 0.00057 1.63640 D7 1.58931 0.00038 0.00202 0.00117 0.00319 1.59250 D8 -1.48725 0.00013 0.00397 -0.00021 0.00376 -1.48349 D9 -3.09048 -0.00014 0.00113 -0.00160 -0.00046 -3.09094 D10 0.04830 -0.00014 0.00121 -0.00131 -0.00010 0.04820 D11 -0.01179 0.00009 -0.00075 -0.00031 -0.00106 -0.01285 D12 3.12700 0.00009 -0.00068 -0.00002 -0.00070 3.12629 D13 3.08772 0.00016 -0.00104 0.00185 0.00081 3.08854 D14 -0.04766 0.00014 -0.00113 0.00090 -0.00022 -0.04788 D15 0.00939 -0.00008 0.00085 0.00052 0.00137 0.01076 D16 -3.12600 -0.00010 0.00077 -0.00043 0.00034 -3.12566 D17 0.00603 -0.00004 0.00019 0.00006 0.00026 0.00629 D18 -3.13286 -0.00004 0.00012 -0.00021 -0.00009 -3.13294 D19 -0.00376 0.00003 -0.00012 0.00027 0.00015 -0.00361 D20 3.13973 0.00002 0.00007 0.00045 0.00052 3.14025 D21 3.13627 0.00002 -0.00024 -0.00060 -0.00084 3.13543 D22 -0.00343 0.00001 -0.00004 -0.00042 -0.00046 -0.00389 D23 -0.00225 0.00002 -0.00045 -0.00050 -0.00095 -0.00320 D24 3.13311 0.00004 -0.00036 0.00045 0.00008 3.13319 D25 3.14093 0.00003 -0.00034 0.00037 0.00004 3.14096 D26 -0.00691 0.00005 -0.00025 0.00132 0.00108 -0.00583 D27 0.00197 -0.00003 0.00026 -0.00004 0.00021 0.00218 D28 -3.14144 -0.00001 0.00007 -0.00022 -0.00015 -3.14159 Item Value Threshold Converged? Maximum Force 0.000313 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.005514 0.001800 NO RMS Displacement 0.001137 0.001200 YES Predicted change in Energy=-1.046257D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.701152 0.215836 0.968571 2 6 0 0.558291 -0.215405 0.659971 3 6 0 1.569183 -0.030588 1.768649 4 6 0 2.317093 1.149164 1.866086 5 6 0 2.829122 -0.853342 3.640233 6 6 0 3.507700 0.366554 3.652747 7 7 0 3.265725 1.357188 2.785547 8 6 0 1.842298 -1.056033 2.678228 9 1 0 1.295396 -1.993839 2.628340 10 1 0 -1.412324 0.177210 0.250513 11 1 0 -0.899184 0.714285 1.823046 12 8 0 0.844628 -0.729396 -0.409877 13 1 0 2.142349 1.964640 1.165567 14 1 0 4.283740 0.558153 4.391947 15 1 0 3.071311 -1.624428 4.365522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366528 0.000000 3 C 2.419767 1.511696 0.000000 4 C 3.284271 2.531826 1.400242 0.000000 5 C 4.554531 3.800736 2.401499 2.723931 0.000000 6 C 4.994192 4.241980 2.732288 2.285209 1.395984 7 N 4.510011 3.784352 2.416249 1.337380 2.409887 8 C 3.318089 2.535485 1.397664 2.397478 1.392968 9 H 3.409355 2.753294 2.160644 3.391661 2.162632 10 H 1.011368 2.050641 3.352208 4.178914 5.526491 11 H 1.008859 2.083579 2.578881 3.245829 4.433947 12 O 2.276624 1.220963 2.399851 3.298052 4.511870 13 H 3.344043 2.741799 2.161750 1.089158 3.812696 14 H 6.056884 5.329635 3.820619 3.255299 2.161783 15 H 5.399753 4.693796 3.397126 3.809047 1.085944 6 7 8 9 10 6 C 0.000000 7 N 1.338635 0.000000 8 C 2.397292 2.803801 0.000000 9 H 3.393399 3.890539 1.086770 0.000000 10 H 5.984788 5.450036 4.243495 4.207049 0.000000 11 H 4.784281 4.322754 3.373586 3.577516 1.739144 12 O 4.979756 4.519543 3.261660 3.321561 2.520294 13 H 3.256398 2.062839 3.391555 4.304253 4.082637 14 H 1.088745 2.062846 3.391618 4.307340 7.052783 15 H 2.159280 3.379963 2.163449 2.511602 6.346825 11 12 13 14 15 11 H 0.000000 12 O 3.179786 0.000000 13 H 3.353593 3.379931 0.000000 14 H 5.786738 6.045063 4.119865 0.000000 15 H 5.262946 5.344496 4.897356 2.496867 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8717250 1.1197006 1.0237829 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.9621501311 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.73D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.000216 -0.001357 0.000606 Rot= 1.000000 0.000139 -0.000021 0.000008 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.979142272 A.U. after 9 cycles NFock= 9 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000151030 0.000610691 -0.000244686 2 6 -0.000453702 -0.000682047 0.000537213 3 6 0.000803110 -0.000178287 -0.000675837 4 6 -0.000480241 0.000297415 0.000430812 5 6 -0.000028205 -0.000025590 0.000003459 6 6 -0.000000200 0.000036472 -0.000026315 7 7 -0.000004073 -0.000018743 -0.000001980 8 6 -0.000020489 -0.000012477 -0.000024182 9 1 -0.000008096 0.000004743 0.000006268 10 1 0.000011693 -0.000004333 0.000003810 11 1 0.000004233 -0.000000063 -0.000000561 12 8 0.000012411 -0.000019587 -0.000018404 13 1 0.000003052 -0.000008375 -0.000008870 14 1 -0.000005319 -0.000014970 0.000010721 15 1 0.000014796 0.000015151 0.000008552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000803110 RMS 0.000260799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000711371 RMS 0.000131226 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 55 out of 73 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= -1.12D-06 DEPred=-1.05D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 7.69D-03 DXNew= 8.6621D-01 2.3078D-02 Trust test= 1.07D+00 RLast= 7.69D-03 DXMaxT set to 5.15D-01 ITU= 1 1 0 Eigenvalues --- 0.00501 0.01023 0.01718 0.01831 0.01980 Eigenvalues --- 0.02455 0.02783 0.03032 0.03529 0.03696 Eigenvalues --- 0.03887 0.11437 0.12263 0.12577 0.13540 Eigenvalues --- 0.14668 0.15873 0.16776 0.19616 0.20761 Eigenvalues --- 0.22576 0.24263 0.25605 0.29780 0.34460 Eigenvalues --- 0.34967 0.35155 0.35351 0.35554 0.42335 Eigenvalues --- 0.43724 0.44518 0.46633 0.47116 0.49400 Eigenvalues --- 0.52334 0.59099 0.891521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.19294519D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07440 -0.07440 Iteration 1 RMS(Cart)= 0.00017788 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58236 -0.00001 0.00005 -0.00011 -0.00006 2.58230 R2 1.91121 -0.00001 0.00001 -0.00005 -0.00003 1.91118 R3 1.90647 0.00000 0.00001 -0.00002 -0.00001 1.90645 R4 2.85669 -0.00001 -0.00003 0.00001 -0.00002 2.85667 R5 2.30729 0.00003 0.00002 0.00003 0.00004 2.30733 R6 2.64607 0.00000 0.00000 -0.00001 -0.00001 2.64607 R7 2.64120 -0.00002 0.00001 -0.00002 -0.00002 2.64119 R8 2.52728 -0.00002 0.00000 -0.00002 -0.00002 2.52726 R9 2.05821 0.00000 0.00001 -0.00001 0.00000 2.05821 R10 2.63803 0.00002 0.00002 0.00001 0.00004 2.63806 R11 2.63233 0.00000 0.00001 0.00000 0.00001 2.63234 R12 2.05214 0.00000 0.00000 -0.00001 -0.00001 2.05213 R13 2.52965 -0.00002 -0.00001 -0.00004 -0.00005 2.52961 R14 2.05743 0.00000 0.00001 0.00000 0.00001 2.05744 R15 2.05370 0.00000 -0.00001 0.00000 -0.00001 2.05369 A1 2.06654 0.00000 -0.00001 0.00002 0.00001 2.06655 A2 2.12715 0.00000 -0.00004 0.00006 0.00002 2.12718 A3 2.07394 0.00001 0.00001 0.00005 0.00006 2.07400 A4 1.99556 -0.00001 0.00003 -0.00004 -0.00001 1.99555 A5 2.14941 0.00002 0.00000 0.00003 0.00003 2.14944 A6 2.13799 -0.00001 -0.00003 0.00001 -0.00002 2.13797 A7 2.10740 0.00001 0.00003 0.00005 0.00008 2.10748 A8 2.11561 -0.00003 -0.00007 -0.00011 -0.00017 2.11544 A9 2.05838 0.00003 0.00004 0.00006 0.00010 2.05849 A10 2.16248 -0.00001 -0.00001 -0.00001 -0.00002 2.16246 A11 2.09483 0.00000 -0.00003 -0.00002 -0.00005 2.09477 A12 2.02587 0.00001 0.00004 0.00003 0.00007 2.02595 A13 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 A14 2.10145 -0.00002 -0.00004 -0.00016 -0.00020 2.10125 A15 2.11289 0.00003 0.00004 0.00016 0.00020 2.11309 A16 2.15677 0.00002 0.00002 0.00005 0.00007 2.15684 A17 2.10174 -0.00002 -0.00004 -0.00012 -0.00016 2.10158 A18 2.02467 0.00001 0.00002 0.00008 0.00009 2.02476 A19 2.04710 -0.00001 -0.00002 -0.00004 -0.00005 2.04704 A20 2.07272 -0.00003 -0.00004 -0.00006 -0.00009 2.07263 A21 2.10007 0.00001 -0.00002 0.00004 0.00002 2.10009 A22 2.11038 0.00001 0.00006 0.00002 0.00007 2.11045 D1 3.07302 -0.00019 -0.00004 0.00046 0.00042 3.07344 D2 -0.09043 0.00020 -0.00028 0.00050 0.00022 -0.09022 D3 0.12230 -0.00019 0.00018 -0.00033 -0.00014 0.12215 D4 -3.04116 0.00019 -0.00006 -0.00029 -0.00035 -3.04150 D5 -1.57079 0.00071 0.00000 0.00000 0.00000 -1.57080 D6 1.63640 0.00045 0.00004 -0.00020 -0.00016 1.63624 D7 1.59250 0.00033 0.00024 -0.00004 0.00020 1.59270 D8 -1.48349 0.00007 0.00028 -0.00024 0.00004 -1.48345 D9 -3.09094 -0.00012 -0.00003 -0.00001 -0.00004 -3.09098 D10 0.04820 -0.00014 -0.00001 -0.00021 -0.00021 0.04799 D11 -0.01285 0.00012 -0.00008 0.00018 0.00010 -0.01275 D12 3.12629 0.00010 -0.00005 -0.00002 -0.00007 3.12622 D13 3.08854 0.00014 0.00006 0.00003 0.00009 3.08863 D14 -0.04788 0.00015 -0.00002 -0.00004 -0.00005 -0.04794 D15 0.01076 -0.00012 0.00010 -0.00017 -0.00006 0.01070 D16 -3.12566 -0.00010 0.00003 -0.00023 -0.00021 -3.12587 D17 0.00629 -0.00005 0.00002 -0.00009 -0.00007 0.00622 D18 -3.13294 -0.00003 -0.00001 0.00010 0.00010 -3.13285 D19 -0.00361 0.00003 0.00001 0.00002 0.00003 -0.00358 D20 3.14025 0.00000 0.00004 -0.00005 -0.00001 3.14024 D21 3.13543 0.00004 -0.00006 -0.00002 -0.00008 3.13535 D22 -0.00389 0.00001 -0.00003 -0.00009 -0.00012 -0.00402 D23 -0.00320 0.00004 -0.00007 0.00007 0.00000 -0.00320 D24 3.13319 0.00003 0.00001 0.00014 0.00015 3.13334 D25 3.14096 0.00003 0.00000 0.00011 0.00012 3.14108 D26 -0.00583 0.00002 0.00008 0.00018 0.00026 -0.00557 D27 0.00218 -0.00003 0.00002 -0.00002 0.00000 0.00218 D28 -3.14159 0.00001 -0.00001 0.00005 0.00004 -3.14154 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000674 0.001800 YES RMS Displacement 0.000178 0.001200 YES Predicted change in Energy=-2.276952D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3665 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0114 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0089 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5117 -DE/DX = 0.0 ! ! R5 R(2,12) 1.221 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4002 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3977 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3374 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0892 -DE/DX = 0.0 ! ! R10 R(5,6) 1.396 -DE/DX = 0.0 ! ! R11 R(5,8) 1.393 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3386 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0887 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,10) 118.4042 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.8769 -DE/DX = 0.0 ! ! A3 A(10,1,11) 118.8279 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.3373 -DE/DX = 0.0 ! ! A5 A(1,2,12) 123.1522 -DE/DX = 0.0 ! ! A6 A(3,2,12) 122.4981 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.7451 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.2155 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.9368 -DE/DX = 0.0 ! ! A10 A(3,4,7) 123.9012 -DE/DX = 0.0 ! ! A11 A(3,4,13) 120.0247 -DE/DX = 0.0 ! ! A12 A(7,4,13) 116.0739 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.536 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.4042 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.0596 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.5739 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.421 -DE/DX = 0.0 ! ! A18 A(7,6,14) 116.005 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.29 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.7584 -DE/DX = 0.0 ! ! A21 A(3,8,9) 120.3253 -DE/DX = 0.0 ! ! A22 A(5,8,9) 120.9157 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 176.0711 -DE/DX = -0.0002 ! ! D2 D(10,1,2,12) -5.1814 -DE/DX = 0.0002 ! ! D3 D(11,1,2,3) 7.0071 -DE/DX = -0.0002 ! ! D4 D(11,1,2,12) -174.2454 -DE/DX = 0.0002 ! ! D5 D(1,2,3,4) -89.9999 -DE/DX = 0.0007 ! ! D6 D(1,2,3,8) 93.7589 -DE/DX = 0.0005 ! ! D7 D(12,2,3,4) 91.2435 -DE/DX = 0.0003 ! ! D8 D(12,2,3,8) -84.9978 -DE/DX = 0.0001 ! ! D9 D(2,3,4,7) -177.098 -DE/DX = -0.0001 ! ! D10 D(2,3,4,13) 2.7619 -DE/DX = -0.0001 ! ! D11 D(8,3,4,7) -0.7365 -DE/DX = 0.0001 ! ! D12 D(8,3,4,13) 179.1235 -DE/DX = 0.0001 ! ! D13 D(2,3,8,5) 176.9602 -DE/DX = 0.0001 ! ! D14 D(2,3,8,9) -2.7436 -DE/DX = 0.0001 ! ! D15 D(4,3,8,5) 0.6166 -DE/DX = -0.0001 ! ! D16 D(4,3,8,9) -179.0871 -DE/DX = -0.0001 ! ! D17 D(3,4,7,6) 0.3605 -DE/DX = -0.0001 ! ! D18 D(13,4,7,6) -179.5045 -DE/DX = 0.0 ! ! D19 D(8,5,6,7) -0.2068 -DE/DX = 0.0 ! ! D20 D(8,5,6,14) 179.9231 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) 179.647 -DE/DX = 0.0 ! ! D22 D(15,5,6,14) -0.2232 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) -0.1833 -DE/DX = 0.0 ! ! D24 D(6,5,8,9) 179.5186 -DE/DX = 0.0 ! ! D25 D(15,5,8,3) 179.9639 -DE/DX = 0.0 ! ! D26 D(15,5,8,9) -0.3341 -DE/DX = 0.0 ! ! D27 D(5,6,7,4) 0.125 -DE/DX = 0.0 ! ! D28 D(14,6,7,4) -179.9996 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01477260 RMS(Int)= 0.00799145 Iteration 2 RMS(Cart)= 0.00017498 RMS(Int)= 0.00799069 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00799069 Iteration 1 RMS(Cart)= 0.00804675 RMS(Int)= 0.00435537 Iteration 2 RMS(Cart)= 0.00438567 RMS(Int)= 0.00486520 Iteration 3 RMS(Cart)= 0.00239041 RMS(Int)= 0.00549497 Iteration 4 RMS(Cart)= 0.00130289 RMS(Int)= 0.00591003 Iteration 5 RMS(Cart)= 0.00071013 RMS(Int)= 0.00615292 Iteration 6 RMS(Cart)= 0.00038705 RMS(Int)= 0.00628962 Iteration 7 RMS(Cart)= 0.00021095 RMS(Int)= 0.00636532 Iteration 8 RMS(Cart)= 0.00011498 RMS(Int)= 0.00640692 Iteration 9 RMS(Cart)= 0.00006267 RMS(Int)= 0.00642969 Iteration 10 RMS(Cart)= 0.00003415 RMS(Int)= 0.00644213 Iteration 11 RMS(Cart)= 0.00001862 RMS(Int)= 0.00644891 Iteration 12 RMS(Cart)= 0.00001015 RMS(Int)= 0.00645262 Iteration 13 RMS(Cart)= 0.00000553 RMS(Int)= 0.00645463 Iteration 14 RMS(Cart)= 0.00000301 RMS(Int)= 0.00645574 Iteration 15 RMS(Cart)= 0.00000164 RMS(Int)= 0.00645634 Iteration 16 RMS(Cart)= 0.00000090 RMS(Int)= 0.00645666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.689310 0.246870 0.962070 2 6 0 0.551129 -0.245544 0.667906 3 6 0 1.573430 -0.054305 1.764970 4 6 0 2.293325 1.141780 1.872068 5 6 0 2.841352 -0.858881 3.638228 6 6 0 3.499176 0.372514 3.654320 7 7 0 3.238090 1.363090 2.792390 8 6 0 1.858288 -1.075572 2.675403 9 1 0 1.324634 -2.020939 2.624663 10 1 0 -1.398832 0.225150 0.241678 11 1 0 -0.868541 0.770277 1.805751 12 8 0 0.824830 -0.771134 -0.399649 13 1 0 2.099663 1.958719 1.178234 14 1 0 4.271295 0.575132 4.394702 15 1 0 3.095649 -1.627158 4.362356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366635 0.000000 3 C 2.419783 1.511695 0.000000 4 C 3.244237 2.531782 1.400121 0.000000 5 C 4.566190 3.800542 2.400847 2.724390 0.000000 6 C 4.980704 4.241656 2.731357 2.285228 1.396182 7 N 4.474427 3.784296 2.415718 1.337367 2.410395 8 C 3.342846 2.535282 1.397504 2.398178 1.392983 9 H 3.458777 2.753041 2.160699 3.392278 2.162898 10 H 1.011364 2.050749 3.351545 4.138889 5.539931 11 H 1.008900 2.083758 2.577755 3.184307 4.446959 12 O 2.276670 1.220996 2.399963 3.313068 4.514257 13 H 3.279561 2.741745 2.161815 1.089174 3.813207 14 H 6.041384 5.329367 3.819706 3.255324 2.161801 15 H 5.422162 4.693868 3.396679 3.809498 1.085945 6 7 8 9 10 6 C 0.000000 7 N 1.338780 0.000000 8 C 2.397445 2.804392 0.000000 9 H 3.393736 3.891157 1.086775 0.000000 10 H 5.971459 5.413140 4.268926 4.259202 0.000000 11 H 4.759451 4.264892 3.405739 3.643010 1.739166 12 O 4.989461 4.535179 3.258322 3.310329 2.519634 13 H 3.256637 2.063078 3.392152 4.304707 4.015204 14 H 1.088755 2.062958 3.391669 4.307602 7.037076 15 H 2.159360 3.380336 2.163589 2.512197 6.372706 11 12 13 14 15 11 H 0.000000 12 O 3.179189 0.000000 13 H 3.258282 3.401030 0.000000 14 H 5.758356 6.056101 4.120190 0.000000 15 H 5.291382 5.344725 4.897870 2.496652 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8690635 1.1221530 1.0229360 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.0080969229 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.73D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.009767 -0.027975 0.004994 Rot= 0.999999 0.001675 -0.000257 -0.000287 Ang= 0.20 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.979165814 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000098781 -0.000433367 0.000357111 2 6 0.001727659 0.004872521 -0.002247783 3 6 -0.001825152 -0.001256387 0.001238150 4 6 -0.000196466 0.000113145 0.000063710 5 6 0.000067803 -0.000011773 -0.000035939 6 6 -0.000106078 0.000061075 0.000018907 7 7 0.000064584 -0.000189734 0.000101684 8 6 0.001017429 -0.000160459 -0.000377342 9 1 0.000079324 0.000008417 -0.000066051 10 1 0.000086040 -0.000004163 -0.000021001 11 1 -0.000106359 -0.000398017 0.000130351 12 8 -0.000749689 -0.002601100 0.000875925 13 1 0.000051803 -0.000038708 -0.000067362 14 1 0.000012660 -0.000012938 -0.000031297 15 1 -0.000024776 0.000051489 0.000060936 ------------------------------------------------------------------- Cartesian Forces: Max 0.004872521 RMS 0.001034886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001768495 RMS 0.000403928 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 56 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00501 0.01020 0.01718 0.01832 0.01980 Eigenvalues --- 0.02455 0.02784 0.03031 0.03529 0.03695 Eigenvalues --- 0.03885 0.11436 0.12264 0.12578 0.13541 Eigenvalues --- 0.14668 0.15874 0.16797 0.19634 0.20768 Eigenvalues --- 0.22575 0.24279 0.25601 0.29780 0.34455 Eigenvalues --- 0.34964 0.35154 0.35351 0.35551 0.42326 Eigenvalues --- 0.43719 0.44521 0.46633 0.47116 0.49402 Eigenvalues --- 0.52341 0.59100 0.891541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.29213081D-04 EMin= 5.01181648D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02977126 RMS(Int)= 0.00069573 Iteration 2 RMS(Cart)= 0.00079679 RMS(Int)= 0.00014901 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00014901 Iteration 1 RMS(Cart)= 0.00000496 RMS(Int)= 0.00000270 Iteration 2 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000302 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000341 Iteration 4 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58257 -0.00009 0.00000 -0.00139 -0.00139 2.58118 R2 1.91120 -0.00005 0.00000 -0.00032 -0.00032 1.91089 R3 1.90654 -0.00008 0.00000 -0.00019 -0.00019 1.90636 R4 2.85669 -0.00011 0.00000 -0.00016 -0.00016 2.85653 R5 2.30735 0.00018 0.00000 0.00027 0.00027 2.30761 R6 2.64585 0.00000 0.00000 -0.00022 -0.00018 2.64567 R7 2.64090 0.00014 0.00000 0.00038 0.00042 2.64132 R8 2.52726 0.00006 0.00000 0.00040 0.00040 2.52766 R9 2.05824 0.00001 0.00000 0.00015 0.00015 2.05839 R10 2.63840 -0.00014 0.00000 0.00034 0.00030 2.63870 R11 2.63236 0.00002 0.00000 -0.00071 -0.00071 2.63165 R12 2.05214 0.00000 0.00000 -0.00009 -0.00009 2.05204 R13 2.52993 -0.00017 0.00000 -0.00110 -0.00114 2.52879 R14 2.05745 -0.00001 0.00000 -0.00002 -0.00002 2.05743 R15 2.05371 -0.00004 0.00000 -0.00023 -0.00023 2.05348 A1 2.06657 -0.00009 0.00000 0.00041 0.00040 2.06697 A2 2.12724 0.00009 0.00000 0.00002 0.00002 2.12726 A3 2.07392 0.00004 0.00000 0.00023 0.00023 2.07414 A4 1.99547 -0.00021 0.00000 0.00159 0.00105 1.99652 A5 2.14928 0.00003 0.00000 0.00114 0.00060 2.14989 A6 2.13813 0.00023 0.00000 -0.00133 -0.00187 2.13625 A7 2.10748 -0.00041 0.00000 0.00417 0.00372 2.11120 A8 2.11552 0.00064 0.00000 -0.00498 -0.00541 2.11011 A9 2.05969 -0.00024 0.00000 -0.00071 -0.00100 2.05869 A10 2.16184 0.00005 0.00000 0.00087 0.00094 2.16279 A11 2.09509 -0.00004 0.00000 -0.00009 -0.00013 2.09496 A12 2.02625 0.00000 0.00000 -0.00078 -0.00081 2.02543 A13 2.06880 -0.00002 0.00000 0.00027 0.00025 2.06905 A14 2.10129 -0.00004 0.00000 -0.00141 -0.00141 2.09988 A15 2.11310 0.00005 0.00000 0.00114 0.00115 2.11425 A16 2.15709 -0.00004 0.00000 0.00018 0.00013 2.15721 A17 2.10146 0.00002 0.00000 -0.00093 -0.00091 2.10056 A18 2.02463 0.00001 0.00000 0.00076 0.00078 2.02541 A19 2.04696 0.00010 0.00000 -0.00060 -0.00061 2.04635 A20 2.07198 0.00014 0.00000 0.00005 0.00011 2.07209 A21 2.10039 -0.00008 0.00000 -0.00063 -0.00066 2.09973 A22 2.11079 -0.00006 0.00000 0.00060 0.00057 2.11136 D1 3.04946 0.00094 0.00000 0.02502 0.02504 3.07450 D2 -0.06625 -0.00099 0.00000 -0.03483 -0.03486 -0.10111 D3 0.09819 0.00062 0.00000 0.02100 0.02102 0.11921 D4 -3.01752 -0.00131 0.00000 -0.03885 -0.03888 -3.05640 D5 -1.48353 -0.00047 0.00000 0.00000 0.00001 -1.48353 D6 1.69247 -0.00015 0.00000 0.05301 0.05302 1.74549 D7 1.63236 0.00144 0.00000 0.05946 0.05942 1.69178 D8 -1.47482 0.00177 0.00000 0.11247 0.11244 -1.36238 D9 -3.10635 0.00013 0.00000 0.03086 0.03099 -3.07537 D10 0.03093 0.00010 0.00000 0.03141 0.03150 0.06243 D11 0.00190 -0.00017 0.00000 -0.02058 -0.02060 -0.01870 D12 3.13918 -0.00020 0.00000 -0.02004 -0.02008 3.11910 D13 3.10492 -0.00013 0.00000 -0.02788 -0.02776 3.07716 D14 -0.02988 -0.00015 0.00000 -0.03180 -0.03170 -0.06158 D15 -0.00317 0.00019 0.00000 0.02362 0.02361 0.02043 D16 -3.13797 0.00018 0.00000 0.01971 0.01967 -3.11831 D17 0.00032 0.00004 0.00000 0.00502 0.00505 0.00537 D18 -3.13711 0.00006 0.00000 0.00449 0.00454 -3.13257 D19 -0.00009 -0.00006 0.00000 -0.00323 -0.00325 -0.00334 D20 3.13966 0.00003 0.00000 0.00199 0.00198 -3.14155 D21 3.14044 -0.00006 0.00000 -0.00772 -0.00771 3.13274 D22 -0.00299 0.00003 0.00000 -0.00249 -0.00248 -0.00548 D23 0.00235 -0.00008 0.00000 -0.01270 -0.01268 -0.01033 D24 3.13710 -0.00007 0.00000 -0.00876 -0.00872 3.12839 D25 -3.13818 -0.00008 0.00000 -0.00818 -0.00818 3.13683 D26 -0.00342 -0.00007 0.00000 -0.00424 -0.00422 -0.00764 D27 -0.00126 0.00008 0.00000 0.00724 0.00724 0.00598 D28 -3.14108 0.00000 0.00000 0.00223 0.00222 -3.13886 Item Value Threshold Converged? Maximum Force 0.001815 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.124765 0.001800 NO RMS Displacement 0.029650 0.001200 NO Predicted change in Energy=-2.207276D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.693389 0.262400 0.942782 2 6 0 0.548280 -0.240539 0.676331 3 6 0 1.554780 -0.038950 1.785962 4 6 0 2.282314 1.152595 1.890800 5 6 0 2.851176 -0.864007 3.630533 6 6 0 3.505731 0.369194 3.653850 7 7 0 3.237530 1.366133 2.802439 8 6 0 1.861061 -1.073947 2.674001 9 1 0 1.335125 -2.022854 2.612512 10 1 0 -1.397948 0.213774 0.219075 11 1 0 -0.879210 0.814325 1.766511 12 8 0 0.820726 -0.837157 -0.353716 13 1 0 2.086050 1.973548 1.202331 14 1 0 4.284483 0.564901 4.389108 15 1 0 3.117467 -1.639416 4.342572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.365901 0.000000 3 C 2.419923 1.511609 0.000000 4 C 3.247460 2.534292 1.400028 0.000000 5 C 4.588762 3.797282 2.400792 2.723409 0.000000 6 C 4.999390 4.240744 2.731629 2.284471 1.396342 7 N 4.486500 3.786001 2.416430 1.337581 2.410090 8 C 3.362761 2.531531 1.397727 2.397571 1.392607 9 H 3.482134 2.746739 2.160396 3.391389 2.162800 10 H 1.011197 2.050192 3.352254 4.149745 5.554702 11 H 1.008801 2.083017 2.579296 3.181998 4.495237 12 O 2.276505 1.221137 2.398789 3.336646 4.471877 13 H 3.274244 2.746560 2.161718 1.089254 3.812257 14 H 6.062003 5.328476 3.819985 3.255089 2.161385 15 H 5.449596 4.690299 3.397018 3.808410 1.085895 6 7 8 9 10 6 C 0.000000 7 N 1.338178 0.000000 8 C 2.397435 2.804488 0.000000 9 H 3.393790 3.891074 1.086654 0.000000 10 H 5.988982 5.430411 4.278555 4.266232 0.000000 11 H 4.794570 4.280794 3.449376 3.697105 1.739054 12 O 4.972436 4.544969 3.210208 3.235583 2.520924 13 H 3.255671 2.062815 3.391704 4.303921 4.025151 14 H 1.088743 2.062911 3.391222 4.307143 7.057088 15 H 2.158610 3.379311 2.163894 2.513339 6.389563 11 12 13 14 15 11 H 0.000000 12 O 3.180022 0.000000 13 H 3.233399 3.452881 0.000000 14 H 5.796892 6.038026 4.119823 0.000000 15 H 5.350735 5.289022 4.896779 2.494615 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8722273 1.1244857 1.0204173 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.0298856625 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.74D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.005269 -0.024297 0.015123 Rot= 0.999993 0.003518 -0.000214 0.001259 Ang= 0.43 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.979384007 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000147721 0.001532015 -0.000623358 2 6 -0.000756169 -0.001739969 0.001433272 3 6 0.001712221 -0.000430068 -0.001873079 4 6 -0.001126732 0.000567701 0.000830210 5 6 0.000026145 0.000063895 0.000021656 6 6 0.000020848 -0.000123364 0.000126164 7 7 -0.000016657 0.000117314 0.000031030 8 6 0.000168288 -0.000032731 0.000191478 9 1 0.000040155 -0.000019327 -0.000088982 10 1 -0.000104334 0.000035312 -0.000101608 11 1 -0.000020304 0.000019684 0.000044823 12 8 -0.000019812 0.000003562 0.000045194 13 1 -0.000014999 0.000021737 0.000007679 14 1 0.000045312 0.000065328 -0.000033559 15 1 -0.000101683 -0.000081089 -0.000010921 ------------------------------------------------------------------- Cartesian Forces: Max 0.001873079 RMS 0.000623572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001764380 RMS 0.000334061 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 56 out of 73 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-04 DEPred=-2.21D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 8.6621D-01 5.0952D-01 Trust test= 9.89D-01 RLast= 1.70D-01 DXMaxT set to 5.15D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00501 0.01041 0.01719 0.01811 0.01976 Eigenvalues --- 0.02456 0.02781 0.03029 0.03534 0.03721 Eigenvalues --- 0.03934 0.11437 0.12259 0.12576 0.13538 Eigenvalues --- 0.14681 0.15869 0.16684 0.19627 0.20739 Eigenvalues --- 0.22577 0.24266 0.25611 0.29775 0.34460 Eigenvalues --- 0.34966 0.35156 0.35351 0.35554 0.42344 Eigenvalues --- 0.43768 0.44516 0.46640 0.47139 0.49418 Eigenvalues --- 0.52337 0.59104 0.891501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.25013896D-06 EMin= 5.00586561D-03 Quartic linear search produced a step of 0.01086. Iteration 1 RMS(Cart)= 0.00127978 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58118 0.00044 -0.00002 0.00112 0.00110 2.58228 R2 1.91089 0.00014 0.00000 0.00031 0.00031 1.91119 R3 1.90636 0.00005 0.00000 0.00016 0.00016 1.90652 R4 2.85653 -0.00007 0.00000 -0.00045 -0.00046 2.85607 R5 2.30761 -0.00005 0.00000 -0.00012 -0.00011 2.30750 R6 2.64567 0.00001 0.00000 0.00012 0.00012 2.64579 R7 2.64132 0.00013 0.00000 0.00031 0.00032 2.64164 R8 2.52766 0.00010 0.00000 0.00009 0.00010 2.52776 R9 2.05839 0.00002 0.00000 0.00006 0.00006 2.05845 R10 2.63870 0.00005 0.00000 0.00007 0.00007 2.63878 R11 2.63165 -0.00002 -0.00001 -0.00013 -0.00013 2.63151 R12 2.05204 0.00002 0.00000 0.00008 0.00008 2.05213 R13 2.52879 0.00013 -0.00001 0.00026 0.00025 2.52904 R14 2.05743 0.00002 0.00000 0.00002 0.00002 2.05744 R15 2.05348 0.00000 0.00000 0.00002 0.00002 2.05350 A1 2.06697 0.00003 0.00000 -0.00009 -0.00008 2.06689 A2 2.12726 -0.00001 0.00000 -0.00019 -0.00019 2.12706 A3 2.07414 -0.00002 0.00000 -0.00020 -0.00020 2.07395 A4 1.99652 0.00015 0.00001 0.00047 0.00048 1.99700 A5 2.14989 -0.00005 0.00001 -0.00040 -0.00040 2.14948 A6 2.13625 -0.00007 -0.00002 -0.00006 -0.00008 2.13617 A7 2.11120 -0.00002 0.00004 -0.00013 -0.00009 2.11111 A8 2.11011 0.00011 -0.00006 0.00054 0.00048 2.11058 A9 2.05869 -0.00005 -0.00001 -0.00051 -0.00053 2.05817 A10 2.16279 -0.00001 0.00001 0.00011 0.00012 2.16291 A11 2.09496 0.00001 0.00000 0.00002 0.00002 2.09498 A12 2.02543 0.00000 -0.00001 -0.00013 -0.00014 2.02530 A13 2.06905 -0.00001 0.00000 -0.00004 -0.00004 2.06901 A14 2.09988 0.00013 -0.00002 0.00090 0.00089 2.10077 A15 2.11425 -0.00012 0.00001 -0.00086 -0.00085 2.11340 A16 2.15721 -0.00005 0.00000 -0.00028 -0.00028 2.15693 A17 2.10056 0.00011 -0.00001 0.00075 0.00074 2.10130 A18 2.02541 -0.00006 0.00001 -0.00047 -0.00046 2.02495 A19 2.04635 0.00004 -0.00001 0.00023 0.00022 2.04657 A20 2.07209 0.00008 0.00000 0.00046 0.00046 2.07255 A21 2.09973 -0.00008 -0.00001 -0.00046 -0.00047 2.09926 A22 2.11136 0.00000 0.00001 0.00000 0.00001 2.11137 D1 3.07450 -0.00052 0.00027 -0.00266 -0.00239 3.07212 D2 -0.10111 0.00046 -0.00038 -0.00234 -0.00272 -0.10383 D3 0.11921 -0.00050 0.00023 0.00033 0.00056 0.11977 D4 -3.05640 0.00048 -0.00042 0.00065 0.00023 -3.05617 D5 -1.48353 0.00176 0.00000 0.00000 0.00000 -1.48353 D6 1.74549 0.00117 0.00058 0.00137 0.00194 1.74744 D7 1.69178 0.00079 0.00065 -0.00031 0.00034 1.69212 D8 -1.36238 0.00020 0.00122 0.00106 0.00228 -1.36010 D9 -3.07537 -0.00035 0.00034 -0.00072 -0.00038 -3.07574 D10 0.06243 -0.00032 0.00034 0.00071 0.00105 0.06348 D11 -0.01870 0.00024 -0.00022 -0.00199 -0.00222 -0.02091 D12 3.11910 0.00026 -0.00022 -0.00057 -0.00079 3.11831 D13 3.07716 0.00035 -0.00030 0.00071 0.00041 3.07757 D14 -0.06158 0.00040 -0.00034 0.00153 0.00119 -0.06039 D15 0.02043 -0.00023 0.00026 0.00202 0.00228 0.02271 D16 -3.11831 -0.00018 0.00021 0.00284 0.00305 -3.11525 D17 0.00537 -0.00009 0.00005 0.00084 0.00089 0.00626 D18 -3.13257 -0.00011 0.00005 -0.00053 -0.00048 -3.13305 D19 -0.00334 0.00007 -0.00004 -0.00013 -0.00017 -0.00351 D20 -3.14155 0.00001 0.00002 0.00054 0.00056 -3.14099 D21 3.13274 0.00009 -0.00008 -0.00023 -0.00031 3.13243 D22 -0.00548 0.00004 -0.00003 0.00045 0.00042 -0.00505 D23 -0.01033 0.00009 -0.00014 -0.00105 -0.00119 -0.01152 D24 3.12839 0.00004 -0.00009 -0.00187 -0.00197 3.12642 D25 3.13683 0.00006 -0.00009 -0.00096 -0.00105 3.13577 D26 -0.00764 0.00001 -0.00005 -0.00179 -0.00183 -0.00947 D27 0.00598 -0.00007 0.00008 0.00026 0.00034 0.00632 D28 -3.13886 -0.00001 0.00002 -0.00039 -0.00036 -3.13922 Item Value Threshold Converged? Maximum Force 0.000436 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.004811 0.001800 NO RMS Displacement 0.001279 0.001200 NO Predicted change in Energy=-1.145177D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.694335 0.262856 0.942611 2 6 0 0.547838 -0.240873 0.677023 3 6 0 1.554168 -0.039247 1.786473 4 6 0 2.282277 1.152077 1.890655 5 6 0 2.851658 -0.864071 3.630916 6 6 0 3.505758 0.369411 3.654389 7 7 0 3.237302 1.366026 2.802472 8 6 0 1.861997 -1.074368 2.674098 9 1 0 1.337671 -2.024092 2.611271 10 1 0 -1.397976 0.215834 0.217680 11 1 0 -0.880126 0.815809 1.765760 12 8 0 0.820063 -0.838462 -0.352448 13 1 0 2.085769 1.973105 1.202296 14 1 0 4.284666 0.566002 4.389260 15 1 0 3.117448 -1.640007 4.342634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366483 0.000000 3 C 2.420565 1.511368 0.000000 4 C 3.248033 2.534066 1.400089 0.000000 5 C 4.590318 3.797558 2.401205 2.723519 0.000000 6 C 5.000587 4.241043 2.732181 2.284782 1.396380 7 N 4.487074 3.785878 2.416607 1.337631 2.410057 8 C 3.364676 2.531805 1.397895 2.397389 1.392535 9 H 3.484767 2.746819 2.160271 3.391108 2.162749 10 H 1.011359 2.050798 3.352810 4.149658 5.556597 11 H 1.008885 2.083508 2.580181 3.182682 4.497446 12 O 2.276727 1.221077 2.398466 3.336439 4.471602 13 H 3.274350 2.746424 2.161811 1.089285 3.812395 14 H 6.063145 5.328755 3.820529 3.255161 2.161875 15 H 5.450756 4.690115 3.397092 3.808602 1.085939 6 7 8 9 10 6 C 0.000000 7 N 1.338309 0.000000 8 C 2.397378 2.804187 0.000000 9 H 3.393752 3.890766 1.086665 0.000000 10 H 5.990089 5.430460 4.280892 4.269697 0.000000 11 H 4.796058 4.281439 3.452113 3.701155 1.739164 12 O 4.972591 4.544924 3.209557 3.233769 2.521168 13 H 3.255912 2.062799 3.391662 4.303771 4.024171 14 H 1.088752 2.062742 3.391447 4.307506 7.058124 15 H 2.159219 3.379748 2.163358 2.512518 6.391279 11 12 13 14 15 11 H 0.000000 12 O 3.180261 0.000000 13 H 3.233166 3.453137 0.000000 14 H 5.798295 6.038194 4.119688 0.000000 15 H 5.352748 5.288124 4.897006 2.496206 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8721122 1.1243249 1.0201826 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.0033937838 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.74D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.000666 -0.000970 0.000874 Rot= 1.000000 0.000102 -0.000051 0.000030 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.979385207 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000475319 0.001455931 -0.000684155 2 6 -0.001247311 -0.001677528 0.001441679 3 6 0.002000288 -0.000449436 -0.001749479 4 6 -0.001273806 0.000657432 0.000983742 5 6 0.000044828 0.000033516 0.000026560 6 6 -0.000022292 -0.000032930 0.000009453 7 7 0.000021320 0.000011575 0.000014379 8 6 0.000000694 -0.000001950 0.000007903 9 1 -0.000004637 0.000004257 -0.000012187 10 1 0.000009340 0.000007702 0.000005899 11 1 0.000002268 0.000002323 -0.000016859 12 8 0.000014086 -0.000006015 -0.000018209 13 1 0.000001324 -0.000002695 0.000003314 14 1 0.000003532 0.000010886 0.000000972 15 1 -0.000024955 -0.000013070 -0.000013013 ------------------------------------------------------------------- Cartesian Forces: Max 0.002000288 RMS 0.000659244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001802230 RMS 0.000331575 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 56 out of 73 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= -1.20D-06 DEPred=-1.15D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 7.92D-03 DXNew= 8.6621D-01 2.3756D-02 Trust test= 1.05D+00 RLast= 7.92D-03 DXMaxT set to 5.15D-01 ITU= 1 1 0 Eigenvalues --- 0.00492 0.01031 0.01719 0.01816 0.01969 Eigenvalues --- 0.02456 0.02789 0.03028 0.03542 0.03724 Eigenvalues --- 0.03888 0.11446 0.12227 0.12453 0.13534 Eigenvalues --- 0.14199 0.15740 0.16596 0.19540 0.20818 Eigenvalues --- 0.22597 0.24360 0.25596 0.29735 0.34498 Eigenvalues --- 0.34966 0.35155 0.35372 0.35554 0.42305 Eigenvalues --- 0.44328 0.44757 0.46682 0.47689 0.49930 Eigenvalues --- 0.52731 0.58739 0.891271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.40144153D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05068 -0.05068 Iteration 1 RMS(Cart)= 0.00025290 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58228 -0.00003 0.00006 -0.00009 -0.00003 2.58225 R2 1.91119 -0.00001 0.00002 -0.00003 -0.00001 1.91118 R3 1.90652 -0.00001 0.00001 -0.00001 0.00000 1.90652 R4 2.85607 -0.00001 -0.00002 -0.00003 -0.00005 2.85602 R5 2.30750 0.00002 -0.00001 0.00003 0.00003 2.30753 R6 2.64579 -0.00003 0.00001 -0.00003 -0.00003 2.64576 R7 2.64164 -0.00002 0.00002 -0.00002 0.00000 2.64164 R8 2.52776 0.00003 0.00000 0.00004 0.00004 2.52780 R9 2.05845 0.00000 0.00000 -0.00001 -0.00001 2.05844 R10 2.63878 -0.00001 0.00000 -0.00004 -0.00004 2.63874 R11 2.63151 0.00002 -0.00001 0.00003 0.00002 2.63153 R12 2.05213 -0.00001 0.00000 -0.00002 -0.00002 2.05211 R13 2.52904 0.00002 0.00001 0.00001 0.00003 2.52906 R14 2.05744 0.00000 0.00000 0.00001 0.00001 2.05745 R15 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 A1 2.06689 0.00000 0.00000 -0.00001 -0.00001 2.06688 A2 2.12706 0.00000 -0.00001 -0.00009 -0.00010 2.12696 A3 2.07395 -0.00001 -0.00001 -0.00010 -0.00011 2.07383 A4 1.99700 0.00001 0.00002 0.00000 0.00003 1.99703 A5 2.14948 0.00004 -0.00002 0.00005 0.00003 2.14951 A6 2.13617 -0.00002 0.00000 -0.00005 -0.00006 2.13611 A7 2.11111 -0.00001 0.00000 0.00003 0.00002 2.11113 A8 2.11058 0.00001 0.00002 -0.00002 0.00000 2.11058 A9 2.05817 0.00004 -0.00003 -0.00002 -0.00004 2.05813 A10 2.16291 -0.00002 0.00001 -0.00001 0.00000 2.16291 A11 2.09498 0.00001 0.00000 0.00001 0.00001 2.09498 A12 2.02530 0.00001 -0.00001 0.00000 -0.00001 2.02529 A13 2.06901 0.00000 0.00000 -0.00002 -0.00002 2.06899 A14 2.10077 0.00003 0.00005 0.00020 0.00024 2.10101 A15 2.11340 -0.00003 -0.00004 -0.00018 -0.00022 2.11317 A16 2.15693 0.00001 -0.00001 0.00000 -0.00002 2.15691 A17 2.10130 0.00001 0.00004 0.00008 0.00012 2.10141 A18 2.02495 -0.00002 -0.00002 -0.00007 -0.00010 2.02485 A19 2.04657 0.00000 0.00001 0.00001 0.00002 2.04660 A20 2.07255 -0.00001 0.00002 0.00003 0.00006 2.07261 A21 2.09926 -0.00001 -0.00002 -0.00011 -0.00013 2.09912 A22 2.11137 0.00002 0.00000 0.00007 0.00007 2.11144 D1 3.07212 -0.00050 -0.00012 -0.00033 -0.00045 3.07166 D2 -0.10383 0.00049 -0.00014 -0.00037 -0.00051 -0.10434 D3 0.11977 -0.00049 0.00003 0.00090 0.00093 0.12071 D4 -3.05617 0.00050 0.00001 0.00086 0.00087 -3.05529 D5 -1.48353 0.00180 0.00000 0.00000 0.00000 -1.48353 D6 1.74744 0.00116 0.00010 0.00018 0.00028 1.74771 D7 1.69212 0.00082 0.00002 0.00004 0.00005 1.69218 D8 -1.36010 0.00018 0.00012 0.00022 0.00033 -1.35977 D9 -3.07574 -0.00032 -0.00002 0.00016 0.00014 -3.07560 D10 0.06348 -0.00035 0.00005 0.00012 0.00018 0.06366 D11 -0.02091 0.00030 -0.00011 -0.00002 -0.00013 -0.02104 D12 3.11831 0.00027 -0.00004 -0.00005 -0.00009 3.11822 D13 3.07757 0.00033 0.00002 -0.00016 -0.00014 3.07744 D14 -0.06039 0.00037 0.00006 -0.00009 -0.00003 -0.06042 D15 0.02271 -0.00028 0.00012 0.00002 0.00013 0.02284 D16 -3.11525 -0.00025 0.00015 0.00009 0.00024 -3.11501 D17 0.00626 -0.00012 0.00005 -0.00002 0.00002 0.00628 D18 -3.13305 -0.00009 -0.00002 0.00001 -0.00001 -3.13306 D19 -0.00351 0.00007 -0.00001 -0.00007 -0.00007 -0.00358 D20 -3.14099 -0.00001 0.00003 0.00000 0.00003 -3.14096 D21 3.13243 0.00010 -0.00002 -0.00001 -0.00002 3.13240 D22 -0.00505 0.00002 0.00002 0.00006 0.00008 -0.00498 D23 -0.01152 0.00011 -0.00006 0.00002 -0.00004 -0.01156 D24 3.12642 0.00008 -0.00010 -0.00005 -0.00015 3.12627 D25 3.13577 0.00008 -0.00005 -0.00004 -0.00009 3.13568 D26 -0.00947 0.00004 -0.00009 -0.00011 -0.00020 -0.00967 D27 0.00632 -0.00007 0.00002 0.00006 0.00008 0.00640 D28 -3.13922 0.00001 -0.00002 0.00000 -0.00001 -3.13924 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001131 0.001800 YES RMS Displacement 0.000253 0.001200 YES Predicted change in Energy=-2.159752D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3665 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0114 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0089 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5114 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2211 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4001 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3979 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3376 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0893 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3964 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3925 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3383 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0867 -DE/DX = 0.0 ! ! A1 A(2,1,10) 118.424 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.8718 -DE/DX = 0.0 ! ! A3 A(10,1,11) 118.8283 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4197 -DE/DX = 0.0 ! ! A5 A(1,2,12) 123.1563 -DE/DX = 0.0 ! ! A6 A(3,2,12) 122.3935 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.9576 -DE/DX = 0.0 ! ! A8 A(2,3,8) 120.9275 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.9243 -DE/DX = 0.0 ! ! A10 A(3,4,7) 123.9255 -DE/DX = 0.0 ! ! A11 A(3,4,13) 120.0334 -DE/DX = 0.0 ! ! A12 A(7,4,13) 116.041 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.5454 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.3651 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.0887 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.5831 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.3954 -DE/DX = 0.0 ! ! A18 A(7,6,14) 116.0211 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.2601 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.7486 -DE/DX = 0.0 ! ! A21 A(3,8,9) 120.2786 -DE/DX = 0.0 ! ! A22 A(5,8,9) 120.9725 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 176.0192 -DE/DX = -0.0005 ! ! D2 D(10,1,2,12) -5.9489 -DE/DX = 0.0005 ! ! D3 D(11,1,2,3) 6.8626 -DE/DX = -0.0005 ! ! D4 D(11,1,2,12) -175.1056 -DE/DX = 0.0005 ! ! D5 D(1,2,3,4) -84.9999 -DE/DX = 0.0018 ! ! D6 D(1,2,3,8) 100.1207 -DE/DX = 0.0012 ! ! D7 D(12,2,3,4) 96.9514 -DE/DX = 0.0008 ! ! D8 D(12,2,3,8) -77.928 -DE/DX = 0.0002 ! ! D9 D(2,3,4,7) -176.2272 -DE/DX = -0.0003 ! ! D10 D(2,3,4,13) 3.6371 -DE/DX = -0.0004 ! ! D11 D(8,3,4,7) -1.1982 -DE/DX = 0.0003 ! ! D12 D(8,3,4,13) 178.6661 -DE/DX = 0.0003 ! ! D13 D(2,3,8,5) 176.3319 -DE/DX = 0.0003 ! ! D14 D(2,3,8,9) -3.4603 -DE/DX = 0.0004 ! ! D15 D(4,3,8,5) 1.3014 -DE/DX = -0.0003 ! ! D16 D(4,3,8,9) -178.4909 -DE/DX = -0.0002 ! ! D17 D(3,4,7,6) 0.3588 -DE/DX = -0.0001 ! ! D18 D(13,4,7,6) -179.5105 -DE/DX = -0.0001 ! ! D19 D(8,5,6,7) -0.201 -DE/DX = 0.0001 ! ! D20 D(8,5,6,14) -179.9653 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) 179.4747 -DE/DX = 0.0001 ! ! D22 D(15,5,6,14) -0.2896 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) -0.6602 -DE/DX = 0.0001 ! ! D24 D(6,5,8,9) 179.1306 -DE/DX = 0.0001 ! ! D25 D(15,5,8,3) 179.6666 -DE/DX = 0.0001 ! ! D26 D(15,5,8,9) -0.5427 -DE/DX = 0.0 ! ! D27 D(5,6,7,4) 0.362 -DE/DX = -0.0001 ! ! D28 D(14,6,7,4) -179.8642 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01466189 RMS(Int)= 0.00799247 Iteration 2 RMS(Cart)= 0.00017455 RMS(Int)= 0.00799171 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00799171 Iteration 1 RMS(Cart)= 0.00798455 RMS(Int)= 0.00435731 Iteration 2 RMS(Cart)= 0.00435192 RMS(Int)= 0.00486741 Iteration 3 RMS(Cart)= 0.00237255 RMS(Int)= 0.00549770 Iteration 4 RMS(Cart)= 0.00129358 RMS(Int)= 0.00591328 Iteration 5 RMS(Cart)= 0.00070533 RMS(Int)= 0.00615658 Iteration 6 RMS(Cart)= 0.00038459 RMS(Int)= 0.00629358 Iteration 7 RMS(Cart)= 0.00020971 RMS(Int)= 0.00636948 Iteration 8 RMS(Cart)= 0.00011435 RMS(Int)= 0.00641120 Iteration 9 RMS(Cart)= 0.00006235 RMS(Int)= 0.00643406 Iteration 10 RMS(Cart)= 0.00003400 RMS(Int)= 0.00644655 Iteration 11 RMS(Cart)= 0.00001854 RMS(Int)= 0.00645336 Iteration 12 RMS(Cart)= 0.00001011 RMS(Int)= 0.00645709 Iteration 13 RMS(Cart)= 0.00000551 RMS(Int)= 0.00645911 Iteration 14 RMS(Cart)= 0.00000301 RMS(Int)= 0.00646022 Iteration 15 RMS(Cart)= 0.00000164 RMS(Int)= 0.00646083 Iteration 16 RMS(Cart)= 0.00000089 RMS(Int)= 0.00646115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.681613 0.292787 0.935010 2 6 0 0.538797 -0.269984 0.687037 3 6 0 1.557373 -0.062177 1.784077 4 6 0 2.257792 1.144594 1.897273 5 6 0 2.864319 -0.869279 3.628660 6 6 0 3.497942 0.375037 3.655343 7 7 0 3.209866 1.371358 2.809111 8 6 0 1.877492 -1.093055 2.671938 9 1 0 1.366287 -2.049862 2.608292 10 1 0 -1.382731 0.262277 0.206749 11 1 0 -0.847060 0.870484 1.745467 12 8 0 0.797830 -0.878913 -0.339217 13 1 0 2.041867 1.966762 1.216110 14 1 0 4.273728 0.582463 4.390553 15 1 0 3.142287 -1.642491 4.338686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366603 0.000000 3 C 2.420738 1.511349 0.000000 4 C 3.208056 2.533899 1.399892 0.000000 5 C 4.602149 3.797414 2.400418 2.724199 0.000000 6 C 4.987550 4.240687 2.731043 2.284951 1.396608 7 N 4.451874 3.785738 2.415875 1.337653 2.410710 8 C 3.389173 2.531676 1.397671 2.398293 1.392558 9 H 3.532955 2.746621 2.160263 3.391884 2.163105 10 H 1.011366 2.050914 3.352230 4.109715 5.570217 11 H 1.008934 2.083637 2.579272 3.120622 4.510823 12 O 2.277123 1.221102 2.398403 3.350814 4.473759 13 H 3.209136 2.746301 2.161924 1.089296 3.813129 14 H 6.048148 5.328452 3.819406 3.255217 2.162053 15 H 5.472890 4.690041 3.396377 3.809288 1.085938 6 7 8 9 10 6 C 0.000000 7 N 1.338563 0.000000 8 C 2.397548 2.804884 0.000000 9 H 3.394172 3.891511 1.086674 0.000000 10 H 5.977163 5.393913 4.306174 4.320936 0.000000 11 H 4.772015 4.223844 3.483822 3.764544 1.739112 12 O 4.981917 4.560001 3.206023 3.222123 2.520960 13 H 3.256316 2.063099 3.392483 4.304399 3.956255 14 H 1.088763 2.062794 3.391599 4.307993 7.042887 15 H 2.159599 3.380452 2.163247 2.512846 6.416918 11 12 13 14 15 11 H 0.000000 12 O 3.179931 0.000000 13 H 3.134956 3.473404 0.000000 14 H 5.770780 6.048819 4.120021 0.000000 15 H 5.380959 5.287940 4.897766 2.496651 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8687881 1.1287328 1.0177778 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.0588252621 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.74D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.011622 -0.027135 0.006811 Rot= 0.999998 0.001675 -0.000404 -0.000202 Ang= 0.20 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.979613423 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000165206 0.000397068 -0.000079082 2 6 0.001318817 0.003705401 -0.001507255 3 6 -0.000880053 -0.001476787 0.000084312 4 6 -0.000886577 0.000452383 0.000738810 5 6 0.000110471 0.000042249 -0.000035922 6 6 -0.000135131 0.000038875 0.000002582 7 7 0.000089350 -0.000203244 0.000131922 8 6 0.001056302 -0.000106609 -0.000341164 9 1 0.000068335 0.000030292 -0.000083311 10 1 0.000097287 -0.000005298 -0.000007118 11 1 -0.000119148 -0.000390551 0.000135159 12 8 -0.000931025 -0.002476658 0.001006883 13 1 0.000055892 -0.000047247 -0.000071705 14 1 0.000010188 -0.000009487 -0.000030811 15 1 -0.000019914 0.000049612 0.000056701 ------------------------------------------------------------------- Cartesian Forces: Max 0.003705401 RMS 0.000843483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001903007 RMS 0.000409301 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00492 0.01028 0.01719 0.01816 0.01969 Eigenvalues --- 0.02455 0.02789 0.03027 0.03542 0.03721 Eigenvalues --- 0.03885 0.11445 0.12228 0.12455 0.13535 Eigenvalues --- 0.14198 0.15745 0.16621 0.19562 0.20832 Eigenvalues --- 0.22597 0.24384 0.25592 0.29736 0.34497 Eigenvalues --- 0.34965 0.35154 0.35372 0.35552 0.42299 Eigenvalues --- 0.44329 0.44759 0.46681 0.47689 0.49931 Eigenvalues --- 0.52739 0.58739 0.891291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.23572957D-04 EMin= 4.92427880D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02987744 RMS(Int)= 0.00067338 Iteration 2 RMS(Cart)= 0.00078677 RMS(Int)= 0.00014637 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00014637 Iteration 1 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58251 -0.00011 0.00000 -0.00054 -0.00054 2.58197 R2 1.91120 -0.00006 0.00000 -0.00011 -0.00011 1.91110 R3 1.90661 -0.00009 0.00000 -0.00008 -0.00008 1.90653 R4 2.85604 -0.00020 0.00000 -0.00120 -0.00120 2.85484 R5 2.30755 0.00019 0.00000 0.00030 0.00030 2.30785 R6 2.64541 0.00003 0.00000 -0.00009 -0.00005 2.64537 R7 2.64122 0.00015 0.00000 0.00075 0.00079 2.64200 R8 2.52780 0.00007 0.00000 0.00063 0.00064 2.52844 R9 2.05847 0.00000 0.00000 0.00015 0.00015 2.05862 R10 2.63921 -0.00020 0.00000 0.00008 0.00004 2.63925 R11 2.63155 0.00004 0.00000 -0.00071 -0.00072 2.63084 R12 2.05212 0.00000 0.00000 -0.00008 -0.00008 2.05205 R13 2.52952 -0.00022 0.00000 -0.00087 -0.00090 2.52861 R14 2.05746 -0.00002 0.00000 0.00003 0.00003 2.05749 R15 2.05352 -0.00005 0.00000 -0.00022 -0.00022 2.05329 A1 2.06689 -0.00008 0.00000 0.00022 0.00022 2.06711 A2 2.12703 0.00009 0.00000 -0.00051 -0.00051 2.12652 A3 2.07375 0.00004 0.00000 -0.00037 -0.00037 2.07338 A4 1.99712 -0.00020 0.00000 0.00190 0.00138 1.99849 A5 2.14992 -0.00006 0.00000 0.00044 -0.00009 2.14983 A6 2.13607 0.00028 0.00000 -0.00162 -0.00214 2.13393 A7 2.11114 -0.00034 0.00000 0.00398 0.00351 2.11465 A8 2.11070 0.00065 0.00000 -0.00470 -0.00513 2.10556 A9 2.05992 -0.00031 0.00000 -0.00189 -0.00218 2.05774 A10 2.16201 0.00008 0.00000 0.00120 0.00126 2.16328 A11 2.09544 -0.00006 0.00000 -0.00022 -0.00025 2.09518 A12 2.02573 -0.00002 0.00000 -0.00097 -0.00100 2.02472 A13 2.06894 0.00000 0.00000 0.00014 0.00011 2.06906 A14 2.10106 -0.00004 0.00000 0.00033 0.00034 2.10140 A15 2.11318 0.00005 0.00000 -0.00049 -0.00048 2.11270 A16 2.15729 -0.00004 0.00000 -0.00025 -0.00031 2.15698 A17 2.10124 0.00003 0.00000 0.00026 0.00028 2.10151 A18 2.02466 0.00001 0.00000 -0.00001 0.00001 2.02468 A19 2.04648 0.00010 0.00000 -0.00028 -0.00030 2.04618 A20 2.07169 0.00017 0.00000 0.00090 0.00096 2.07265 A21 2.09956 -0.00012 0.00000 -0.00181 -0.00184 2.09772 A22 2.11192 -0.00005 0.00000 0.00092 0.00090 2.11281 D1 3.04767 0.00065 0.00000 0.02059 0.02061 3.06828 D2 -0.08037 -0.00070 0.00000 -0.03835 -0.03837 -0.11873 D3 0.09673 0.00034 0.00000 0.02465 0.02467 0.12140 D4 -3.03130 -0.00101 0.00000 -0.03429 -0.03431 -3.06561 D5 -1.39627 0.00057 0.00000 0.00000 0.00001 -1.39626 D6 1.80393 0.00054 0.00000 0.05340 0.05342 1.85735 D7 1.73189 0.00190 0.00000 0.05843 0.05840 1.79029 D8 -1.35110 0.00187 0.00000 0.11183 0.11181 -1.23929 D9 -3.09103 -0.00006 0.00000 0.02976 0.02988 -3.06116 D10 0.04655 -0.00011 0.00000 0.03137 0.03146 0.07801 D11 -0.00638 0.00000 0.00000 -0.02222 -0.02222 -0.02861 D12 3.13120 -0.00005 0.00000 -0.02061 -0.02064 3.11056 D13 3.09365 0.00005 0.00000 -0.02676 -0.02663 3.06702 D14 -0.04243 0.00006 0.00000 -0.02934 -0.02923 -0.07166 D15 0.00898 0.00002 0.00000 0.02492 0.02489 0.03388 D16 -3.12709 0.00003 0.00000 0.02234 0.02229 -3.10480 D17 0.00037 -0.00003 0.00000 0.00584 0.00588 0.00625 D18 -3.13736 0.00002 0.00000 0.00429 0.00435 -3.13301 D19 -0.00009 -0.00002 0.00000 -0.00380 -0.00382 -0.00390 D20 -3.14153 0.00002 0.00000 0.00229 0.00227 -3.13926 D21 3.13749 0.00000 0.00000 -0.00788 -0.00788 3.12961 D22 -0.00396 0.00004 0.00000 -0.00179 -0.00179 -0.00574 D23 -0.00602 -0.00001 0.00000 -0.01299 -0.01297 -0.01900 D24 3.13001 -0.00002 0.00000 -0.01039 -0.01035 3.11966 D25 3.13962 -0.00003 0.00000 -0.00888 -0.00889 3.13073 D26 -0.00754 -0.00004 0.00000 -0.00629 -0.00627 -0.01381 D27 0.00296 0.00004 0.00000 0.00755 0.00755 0.01051 D28 -3.13877 0.00000 0.00000 0.00171 0.00170 -3.13707 Item Value Threshold Converged? Maximum Force 0.001814 0.000450 NO RMS Force 0.000399 0.000300 NO Maximum Displacement 0.118104 0.001800 NO RMS Displacement 0.029767 0.001200 NO Predicted change in Energy=-2.177839D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.685224 0.306892 0.915481 2 6 0 0.535743 -0.265787 0.696156 3 6 0 1.538169 -0.048347 1.805265 4 6 0 2.246425 1.154038 1.916033 5 6 0 2.874529 -0.874224 3.621169 6 6 0 3.503977 0.372041 3.655730 7 7 0 3.208398 1.374033 2.819598 8 6 0 1.881117 -1.091712 2.670382 9 1 0 1.379035 -2.052273 2.593970 10 1 0 -1.380671 0.253588 0.183184 11 1 0 -0.854534 0.914086 1.703207 12 8 0 0.789742 -0.941410 -0.288984 13 1 0 2.027834 1.980064 1.240287 14 1 0 4.286401 0.574206 4.385373 15 1 0 3.163236 -1.655192 4.318239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366319 0.000000 3 C 2.421030 1.510715 0.000000 4 C 3.211438 2.535831 1.399867 0.000000 5 C 4.624676 3.794182 2.401132 2.723206 0.000000 6 C 5.006258 4.239848 2.732279 2.284623 1.396630 7 N 4.463715 3.786965 2.416961 1.337991 2.410113 8 C 3.409088 2.527796 1.398088 2.397059 1.392179 9 H 3.555862 2.739411 2.159421 3.390044 2.163201 10 H 1.011308 2.050739 3.352899 4.119393 5.585554 11 H 1.008892 2.083056 2.581030 3.117502 4.558786 12 O 2.276954 1.221263 2.396578 3.372674 4.431721 13 H 3.204011 2.750683 2.161811 1.089373 3.812145 14 H 6.068663 5.327603 3.820643 3.255050 2.162254 15 H 5.499017 4.685473 3.396739 3.808269 1.085896 6 7 8 9 10 6 C 0.000000 7 N 1.338085 0.000000 8 C 2.397323 2.804254 0.000000 9 H 3.394114 3.890636 1.086555 0.000000 10 H 5.994363 5.409771 4.316855 4.329533 0.000000 11 H 4.806534 4.238548 3.527384 3.818583 1.738835 12 O 4.965179 4.568858 3.157775 3.145268 2.522231 13 H 3.255627 2.062821 3.391535 4.302690 3.964352 14 H 1.088778 2.062393 3.391441 4.308166 7.062357 15 H 2.159791 3.379966 2.162585 2.512797 6.433444 11 12 13 14 15 11 H 0.000000 12 O 3.180461 0.000000 13 H 3.107836 3.522294 0.000000 14 H 5.808506 6.031031 4.119361 0.000000 15 H 5.438939 5.231584 4.896736 2.497243 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8726127 1.1327268 1.0140162 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.0976323809 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.75D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.007562 -0.024366 0.017368 Rot= 0.999993 0.003472 -0.000402 0.001236 Ang= 0.42 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.979823244 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000640784 0.002222887 -0.001144092 2 6 -0.001843796 -0.002520804 0.002457009 3 6 0.003153755 -0.000725059 -0.002862109 4 6 -0.001844198 0.001024275 0.001620025 5 6 -0.000140978 -0.000082184 -0.000013664 6 6 0.000036949 0.000047509 -0.000008231 7 7 -0.000071394 0.000037117 -0.000025468 8 6 0.000043420 -0.000006607 0.000053379 9 1 0.000020568 0.000001944 -0.000011397 10 1 0.000002915 0.000009807 -0.000030845 11 1 -0.000018262 -0.000003428 0.000012549 12 8 -0.000035636 -0.000009305 -0.000056600 13 1 0.000013101 0.000012281 -0.000024389 14 1 -0.000008040 -0.000028114 0.000004474 15 1 0.000050814 0.000019682 0.000029359 ------------------------------------------------------------------- Cartesian Forces: Max 0.003153755 RMS 0.001035424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002764217 RMS 0.000509767 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 57 out of 73 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= -2.10D-04 DEPred=-2.18D-04 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 8.6621D-01 5.0721D-01 Trust test= 9.63D-01 RLast= 1.69D-01 DXMaxT set to 5.15D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00494 0.01096 0.01714 0.01808 0.01971 Eigenvalues --- 0.02456 0.02785 0.03027 0.03543 0.03706 Eigenvalues --- 0.03889 0.11447 0.12231 0.12453 0.13530 Eigenvalues --- 0.14202 0.15734 0.16537 0.19532 0.20800 Eigenvalues --- 0.22598 0.24356 0.25599 0.29736 0.34497 Eigenvalues --- 0.34965 0.35155 0.35372 0.35554 0.42304 Eigenvalues --- 0.44329 0.44752 0.46687 0.47704 0.49934 Eigenvalues --- 0.52741 0.58740 0.891231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.54574408D-07 EMin= 4.94087553D-03 Quartic linear search produced a step of -0.01641. Iteration 1 RMS(Cart)= 0.00144775 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000229 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58197 0.00019 0.00001 0.00043 0.00044 2.58240 R2 1.91110 0.00002 0.00000 0.00002 0.00002 1.91112 R3 1.90653 0.00001 0.00000 0.00002 0.00002 1.90655 R4 2.85484 -0.00004 0.00002 -0.00029 -0.00027 2.85457 R5 2.30785 0.00004 0.00000 0.00006 0.00006 2.30791 R6 2.64537 0.00005 0.00000 0.00015 0.00015 2.64552 R7 2.64200 0.00003 -0.00001 0.00013 0.00011 2.64212 R8 2.52844 -0.00006 -0.00001 -0.00011 -0.00013 2.52831 R9 2.05862 0.00002 0.00000 0.00007 0.00007 2.05869 R10 2.63925 0.00007 0.00000 0.00012 0.00012 2.63937 R11 2.63084 -0.00004 0.00001 -0.00010 -0.00009 2.63075 R12 2.05205 0.00002 0.00000 0.00004 0.00004 2.05209 R13 2.52861 0.00004 0.00001 0.00000 0.00002 2.52863 R14 2.05749 -0.00001 0.00000 -0.00002 -0.00002 2.05747 R15 2.05329 -0.00001 0.00000 -0.00003 -0.00002 2.05327 A1 2.06711 -0.00002 0.00000 -0.00027 -0.00028 2.06683 A2 2.12652 0.00002 0.00001 0.00028 0.00029 2.12680 A3 2.07338 0.00000 0.00001 0.00009 0.00010 2.07348 A4 1.99849 0.00007 -0.00002 0.00009 0.00008 1.99857 A5 2.14983 -0.00002 0.00000 -0.00044 -0.00043 2.14940 A6 2.13393 0.00001 0.00004 0.00034 0.00038 2.13431 A7 2.11465 -0.00002 -0.00006 -0.00019 -0.00024 2.11440 A8 2.10556 0.00004 0.00008 0.00036 0.00045 2.10601 A9 2.05774 0.00007 0.00004 -0.00005 -0.00001 2.05774 A10 2.16328 -0.00002 -0.00002 0.00007 0.00005 2.16333 A11 2.09518 0.00001 0.00000 -0.00009 -0.00008 2.09510 A12 2.02472 0.00001 0.00002 0.00001 0.00003 2.02475 A13 2.06906 -0.00001 0.00000 -0.00002 -0.00002 2.06904 A14 2.10140 -0.00006 -0.00001 -0.00044 -0.00045 2.10095 A15 2.11270 0.00007 0.00001 0.00046 0.00046 2.11316 A16 2.15698 0.00004 0.00001 0.00009 0.00010 2.15707 A17 2.10151 -0.00005 0.00000 -0.00024 -0.00025 2.10127 A18 2.02468 0.00001 0.00000 0.00015 0.00015 2.02483 A19 2.04618 -0.00002 0.00000 -0.00009 -0.00009 2.04609 A20 2.07265 -0.00005 -0.00002 -0.00002 -0.00004 2.07261 A21 2.09772 0.00003 0.00003 -0.00002 0.00001 2.09774 A22 2.11281 0.00002 -0.00001 0.00004 0.00003 2.11284 D1 3.06828 -0.00078 -0.00034 -0.00055 -0.00089 3.06739 D2 -0.11873 0.00075 0.00063 -0.00086 -0.00023 -0.11896 D3 0.12140 -0.00078 -0.00040 -0.00117 -0.00157 0.11983 D4 -3.06561 0.00075 0.00056 -0.00149 -0.00092 -3.06653 D5 -1.39626 0.00276 0.00000 0.00000 0.00000 -1.39626 D6 1.85735 0.00176 -0.00088 -0.00124 -0.00212 1.85523 D7 1.79029 0.00125 -0.00096 0.00033 -0.00062 1.78966 D8 -1.23929 0.00025 -0.00183 -0.00090 -0.00274 -1.24203 D9 -3.06116 -0.00053 -0.00049 -0.00179 -0.00228 -3.06343 D10 0.07801 -0.00057 -0.00052 -0.00186 -0.00237 0.07563 D11 -0.02861 0.00045 0.00036 -0.00055 -0.00019 -0.02880 D12 3.11056 0.00040 0.00034 -0.00063 -0.00029 3.11027 D13 3.06702 0.00054 0.00044 0.00174 0.00217 3.06919 D14 -0.07166 0.00060 0.00048 0.00165 0.00213 -0.06953 D15 0.03388 -0.00042 -0.00041 0.00055 0.00014 0.03402 D16 -3.10480 -0.00037 -0.00037 0.00046 0.00010 -3.10470 D17 0.00625 -0.00018 -0.00010 0.00025 0.00015 0.00640 D18 -3.13301 -0.00013 -0.00007 0.00032 0.00025 -3.13276 D19 -0.00390 0.00012 0.00006 -0.00002 0.00004 -0.00386 D20 -3.13926 -0.00001 -0.00004 0.00003 -0.00001 -3.13927 D21 3.12961 0.00016 0.00013 -0.00049 -0.00036 3.12926 D22 -0.00574 0.00003 0.00003 -0.00044 -0.00041 -0.00615 D23 -0.01900 0.00016 0.00021 -0.00029 -0.00008 -0.01907 D24 3.11966 0.00011 0.00017 -0.00020 -0.00003 3.11963 D25 3.13073 0.00013 0.00015 0.00018 0.00033 3.13106 D26 -0.01381 0.00007 0.00010 0.00027 0.00037 -0.01343 D27 0.01051 -0.00011 -0.00012 0.00005 -0.00008 0.01044 D28 -3.13707 0.00001 -0.00003 0.00000 -0.00003 -3.13709 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.004474 0.001800 NO RMS Displacement 0.001448 0.001200 NO Predicted change in Energy=-3.837905D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.685174 0.306828 0.916564 2 6 0 0.535894 -0.265621 0.695766 3 6 0 1.539166 -0.049027 1.804079 4 6 0 2.247294 1.153518 1.914952 5 6 0 2.873936 -0.874006 3.621536 6 6 0 3.503202 0.372422 3.656097 7 7 0 3.208315 1.374071 2.819296 8 6 0 1.881480 -1.092055 2.669951 9 1 0 1.379606 -2.052705 2.593471 10 1 0 -1.380766 0.254560 0.184313 11 1 0 -0.854572 0.912346 1.705575 12 8 0 0.788899 -0.939821 -0.290642 13 1 0 2.029328 1.979137 1.238447 14 1 0 4.284874 0.574796 4.386470 15 1 0 3.162696 -1.654443 4.319215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366549 0.000000 3 C 2.421158 1.510571 0.000000 4 C 3.211391 2.535599 1.399948 0.000000 5 C 4.623690 3.794299 2.401115 2.723227 0.000000 6 C 5.005181 4.239762 2.732220 2.284514 1.396694 7 N 4.463032 3.786793 2.417009 1.337925 2.410238 8 C 3.408658 2.528043 1.398148 2.397174 1.392132 9 H 3.555662 2.739855 2.159473 3.390154 2.163163 10 H 1.011322 2.050794 3.352881 4.118987 5.584859 11 H 1.008903 2.083438 2.581457 3.118264 4.556724 12 O 2.276922 1.221294 2.396721 3.372482 4.433605 13 H 3.204489 2.750234 2.161862 1.089410 3.812204 14 H 6.067408 5.327518 3.820577 3.255005 2.162151 15 H 5.498247 4.685968 3.396928 3.808292 1.085919 6 7 8 9 10 6 C 0.000000 7 N 1.338094 0.000000 8 C 2.397324 2.804385 0.000000 9 H 3.394124 3.890754 1.086543 0.000000 10 H 5.993356 5.408891 4.316713 4.329800 0.000000 11 H 4.804815 4.237996 3.526134 3.817255 1.738908 12 O 4.966506 4.569397 3.159434 3.147310 2.521820 13 H 3.255590 2.062813 3.391649 4.302787 3.964102 14 H 1.088766 2.062488 3.391332 4.308038 7.061172 15 H 2.159596 3.379902 2.162838 2.513208 6.433098 11 12 13 14 15 11 H 0.000000 12 O 3.180629 0.000000 13 H 3.110165 3.520951 0.000000 14 H 5.806465 6.032520 4.119431 0.000000 15 H 5.436723 5.234155 4.896790 2.496661 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8723408 1.1325475 1.0140651 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.0880516000 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.75D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.000118 0.000797 -0.000475 Rot= 1.000000 -0.000084 -0.000012 -0.000005 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.979823630 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000793534 0.002150186 -0.001138343 2 6 -0.001997758 -0.002488131 0.002300770 3 6 0.003133476 -0.000663345 -0.002703715 4 6 -0.001908226 0.000995948 0.001548775 5 6 -0.000014030 -0.000012548 -0.000009280 6 6 0.000006939 0.000002237 0.000006937 7 7 -0.000011085 0.000000475 -0.000003308 8 6 -0.000005380 0.000010443 -0.000006370 9 1 0.000001592 -0.000001429 -0.000003296 10 1 0.000001534 -0.000002788 -0.000003058 11 1 0.000000696 0.000002089 -0.000004597 12 8 -0.000003815 0.000005455 -0.000001916 13 1 0.000001499 -0.000001338 0.000005054 14 1 -0.000003080 -0.000003324 0.000005722 15 1 0.000004104 0.000006069 0.000006623 ------------------------------------------------------------------- Cartesian Forces: Max 0.003133476 RMS 0.001017907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002733072 RMS 0.000502657 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 57 out of 73 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= -3.86D-07 DEPred=-3.84D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 6.25D-03 DXMaxT set to 5.15D-01 ITU= 0 1 0 Eigenvalues --- 0.00499 0.01101 0.01707 0.01829 0.01996 Eigenvalues --- 0.02457 0.02782 0.03025 0.03535 0.03703 Eigenvalues --- 0.03893 0.11444 0.12097 0.12436 0.13536 Eigenvalues --- 0.14084 0.15742 0.16635 0.19394 0.20624 Eigenvalues --- 0.22591 0.24282 0.25667 0.29666 0.34506 Eigenvalues --- 0.34973 0.35165 0.35377 0.35542 0.42324 Eigenvalues --- 0.44310 0.44835 0.46615 0.47479 0.49915 Eigenvalues --- 0.52688 0.58685 0.891611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.21833018D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01399 -0.01399 Iteration 1 RMS(Cart)= 0.00010256 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58240 0.00001 0.00001 0.00004 0.00004 2.58245 R2 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 R3 1.90655 0.00000 0.00000 0.00000 0.00000 1.90655 R4 2.85457 0.00000 0.00000 0.00000 0.00000 2.85456 R5 2.30791 0.00000 0.00000 -0.00001 -0.00001 2.30790 R6 2.64552 -0.00001 0.00000 0.00001 0.00002 2.64553 R7 2.64212 -0.00003 0.00000 -0.00002 -0.00002 2.64210 R8 2.52831 -0.00001 0.00000 -0.00001 -0.00002 2.52830 R9 2.05869 0.00000 0.00000 -0.00001 -0.00001 2.05868 R10 2.63937 0.00002 0.00000 0.00001 0.00001 2.63938 R11 2.63075 0.00000 0.00000 0.00000 0.00000 2.63074 R12 2.05209 0.00000 0.00000 0.00000 0.00000 2.05209 R13 2.52863 0.00002 0.00000 0.00000 0.00000 2.52863 R14 2.05747 0.00000 0.00000 0.00000 0.00000 2.05747 R15 2.05327 0.00000 0.00000 0.00000 0.00000 2.05327 A1 2.06683 0.00000 0.00000 -0.00003 -0.00003 2.06680 A2 2.12680 0.00000 0.00000 -0.00001 -0.00001 2.12679 A3 2.07348 0.00000 0.00000 -0.00001 -0.00001 2.07347 A4 1.99857 0.00001 0.00000 -0.00006 -0.00006 1.99852 A5 2.14940 0.00006 -0.00001 -0.00001 -0.00002 2.14938 A6 2.13431 -0.00001 0.00001 0.00007 0.00007 2.13438 A7 2.11440 0.00001 0.00000 0.00006 0.00005 2.11446 A8 2.10601 0.00000 0.00001 -0.00006 -0.00005 2.10596 A9 2.05774 0.00008 0.00000 0.00000 0.00000 2.05774 A10 2.16333 -0.00004 0.00000 0.00000 0.00000 2.16333 A11 2.09510 0.00002 0.00000 0.00000 0.00000 2.09510 A12 2.02475 0.00002 0.00000 0.00000 0.00000 2.02475 A13 2.06904 0.00000 0.00000 0.00001 0.00001 2.06905 A14 2.10095 -0.00001 -0.00001 -0.00008 -0.00008 2.10086 A15 2.11316 0.00001 0.00001 0.00007 0.00008 2.11324 A16 2.15707 0.00001 0.00000 -0.00001 -0.00001 2.15707 A17 2.10127 -0.00001 0.00000 -0.00001 -0.00002 2.10125 A18 2.02483 0.00000 0.00000 0.00002 0.00003 2.02486 A19 2.04609 0.00000 0.00000 0.00000 0.00000 2.04609 A20 2.07261 -0.00004 0.00000 0.00000 -0.00001 2.07260 A21 2.09774 0.00002 0.00000 -0.00001 -0.00001 2.09773 A22 2.11284 0.00002 0.00000 0.00001 0.00001 2.11285 D1 3.06739 -0.00075 -0.00001 0.00009 0.00008 3.06747 D2 -0.11896 0.00075 0.00000 0.00000 -0.00001 -0.11897 D3 0.11983 -0.00075 -0.00002 0.00041 0.00039 0.12022 D4 -3.06653 0.00075 -0.00001 0.00032 0.00030 -3.06623 D5 -1.39626 0.00273 0.00000 0.00000 0.00000 -1.39626 D6 1.85523 0.00176 -0.00003 -0.00003 -0.00006 1.85517 D7 1.78966 0.00125 -0.00001 0.00010 0.00009 1.78975 D8 -1.24203 0.00027 -0.00004 0.00007 0.00003 -1.24200 D9 -3.06343 -0.00049 -0.00003 -0.00005 -0.00008 -3.06351 D10 0.07563 -0.00054 -0.00003 -0.00001 -0.00004 0.07559 D11 -0.02880 0.00046 0.00000 -0.00002 -0.00002 -0.02882 D12 3.11027 0.00041 0.00000 0.00002 0.00001 3.11028 D13 3.06919 0.00051 0.00003 0.00003 0.00006 3.06926 D14 -0.06953 0.00056 0.00003 0.00007 0.00010 -0.06943 D15 0.03402 -0.00043 0.00000 0.00000 0.00000 0.03402 D16 -3.10470 -0.00038 0.00000 0.00004 0.00004 -3.10467 D17 0.00640 -0.00018 0.00000 0.00002 0.00003 0.00642 D18 -3.13276 -0.00014 0.00000 -0.00001 -0.00001 -3.13277 D19 -0.00386 0.00011 0.00000 0.00000 0.00000 -0.00387 D20 -3.13927 -0.00002 0.00000 -0.00002 -0.00002 -3.13929 D21 3.12926 0.00016 0.00000 0.00004 0.00004 3.12929 D22 -0.00615 0.00003 -0.00001 0.00002 0.00002 -0.00614 D23 -0.01907 0.00017 0.00000 0.00001 0.00001 -0.01906 D24 3.11963 0.00012 0.00000 -0.00003 -0.00003 3.11960 D25 3.13106 0.00012 0.00000 -0.00003 -0.00003 3.13103 D26 -0.01343 0.00007 0.00001 -0.00007 -0.00006 -0.01350 D27 0.01044 -0.00011 0.00000 -0.00001 -0.00001 0.01042 D28 -3.13709 0.00002 0.00000 0.00000 0.00000 -3.13709 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000364 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-5.084533D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3665 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0113 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0089 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5106 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2213 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3999 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3981 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3379 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3967 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3921 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3381 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0865 -DE/DX = 0.0 ! ! A1 A(2,1,10) 118.4208 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.8569 -DE/DX = 0.0 ! ! A3 A(10,1,11) 118.8017 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.5098 -DE/DX = 0.0 ! ! A5 A(1,2,12) 123.1515 -DE/DX = 0.0001 ! ! A6 A(3,2,12) 122.2869 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.1464 -DE/DX = 0.0 ! ! A8 A(2,3,8) 120.6656 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.8996 -DE/DX = 0.0001 ! ! A10 A(3,4,7) 123.9497 -DE/DX = 0.0 ! ! A11 A(3,4,13) 120.0404 -DE/DX = 0.0 ! ! A12 A(7,4,13) 116.0098 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.5473 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.3755 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.0754 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.5913 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.3936 -DE/DX = 0.0 ! ! A18 A(7,6,14) 116.0142 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.2326 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.7517 -DE/DX = 0.0 ! ! A21 A(3,8,9) 120.1914 -DE/DX = 0.0 ! ! A22 A(5,8,9) 121.0567 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 175.7487 -DE/DX = -0.0007 ! ! D2 D(10,1,2,12) -6.8161 -DE/DX = 0.0008 ! ! D3 D(11,1,2,3) 6.8655 -DE/DX = -0.0007 ! ! D4 D(11,1,2,12) -175.6993 -DE/DX = 0.0008 ! ! D5 D(1,2,3,4) -79.9999 -DE/DX = 0.0027 ! ! D6 D(1,2,3,8) 106.2971 -DE/DX = 0.0018 ! ! D7 D(12,2,3,4) 102.5402 -DE/DX = 0.0012 ! ! D8 D(12,2,3,8) -71.1628 -DE/DX = 0.0003 ! ! D9 D(2,3,4,7) -175.5219 -DE/DX = -0.0005 ! ! D10 D(2,3,4,13) 4.3334 -DE/DX = -0.0005 ! ! D11 D(8,3,4,7) -1.65 -DE/DX = 0.0005 ! ! D12 D(8,3,4,13) 178.2053 -DE/DX = 0.0004 ! ! D13 D(2,3,8,5) 175.8519 -DE/DX = 0.0005 ! ! D14 D(2,3,8,9) -3.9837 -DE/DX = 0.0006 ! ! D15 D(4,3,8,5) 1.9492 -DE/DX = -0.0004 ! ! D16 D(4,3,8,9) -177.8864 -DE/DX = -0.0004 ! ! D17 D(3,4,7,6) 0.3666 -DE/DX = -0.0002 ! ! D18 D(13,4,7,6) -179.494 -DE/DX = -0.0001 ! ! D19 D(8,5,6,7) -0.2214 -DE/DX = 0.0001 ! ! D20 D(8,5,6,14) -179.8671 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) 179.2932 -DE/DX = 0.0002 ! ! D22 D(15,5,6,14) -0.3525 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) -1.0927 -DE/DX = 0.0002 ! ! D24 D(6,5,8,9) 178.7414 -DE/DX = 0.0001 ! ! D25 D(15,5,8,3) 179.3963 -DE/DX = 0.0001 ! ! D26 D(15,5,8,9) -0.7696 -DE/DX = 0.0001 ! ! D27 D(5,6,7,4) 0.598 -DE/DX = -0.0001 ! ! D28 D(14,6,7,4) -179.7421 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01454004 RMS(Int)= 0.00799319 Iteration 2 RMS(Cart)= 0.00017473 RMS(Int)= 0.00799244 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00799244 Iteration 1 RMS(Cart)= 0.00791596 RMS(Int)= 0.00435873 Iteration 2 RMS(Cart)= 0.00431442 RMS(Int)= 0.00486904 Iteration 3 RMS(Cart)= 0.00235245 RMS(Int)= 0.00549970 Iteration 4 RMS(Cart)= 0.00128293 RMS(Int)= 0.00591567 Iteration 5 RMS(Cart)= 0.00069973 RMS(Int)= 0.00615929 Iteration 6 RMS(Cart)= 0.00038166 RMS(Int)= 0.00629651 Iteration 7 RMS(Cart)= 0.00020818 RMS(Int)= 0.00637256 Iteration 8 RMS(Cart)= 0.00011355 RMS(Int)= 0.00641439 Iteration 9 RMS(Cart)= 0.00006194 RMS(Int)= 0.00643730 Iteration 10 RMS(Cart)= 0.00003379 RMS(Int)= 0.00644983 Iteration 11 RMS(Cart)= 0.00001843 RMS(Int)= 0.00645667 Iteration 12 RMS(Cart)= 0.00001005 RMS(Int)= 0.00646040 Iteration 13 RMS(Cart)= 0.00000548 RMS(Int)= 0.00646244 Iteration 14 RMS(Cart)= 0.00000299 RMS(Int)= 0.00646355 Iteration 15 RMS(Cart)= 0.00000163 RMS(Int)= 0.00646416 Iteration 16 RMS(Cart)= 0.00000089 RMS(Int)= 0.00646449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.671353 0.335735 0.908086 2 6 0 0.525287 -0.293290 0.707416 3 6 0 1.541808 -0.070922 1.802446 4 6 0 2.222665 1.146184 1.922045 5 6 0 2.886518 -0.878813 3.618849 6 6 0 3.495925 0.377701 3.656379 7 7 0 3.181376 1.378925 2.825772 8 6 0 1.896210 -1.109730 2.668050 9 1 0 1.406896 -2.076805 2.591038 10 1 0 -1.364084 0.298451 0.172199 11 1 0 -0.819186 0.964324 1.683335 12 8 0 0.764211 -0.978404 -0.274985 13 1 0 1.985127 1.972613 1.253141 14 1 0 4.274984 0.590231 4.386667 15 1 0 3.187795 -1.656199 4.314651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366707 0.000000 3 C 2.421431 1.510580 0.000000 4 C 3.171794 2.535448 1.399720 0.000000 5 C 4.634847 3.794034 2.400053 2.724052 0.000000 6 C 4.992102 4.239257 2.730734 2.284660 1.397002 7 N 4.428238 3.786627 2.416079 1.337916 2.411078 8 C 3.432087 2.527863 1.397853 2.398384 1.392140 9 H 3.601637 2.739743 2.159547 3.391266 2.163530 10 H 1.011334 2.050936 3.352365 4.079875 5.597586 11 H 1.008955 2.083654 2.580739 3.056617 4.568984 12 O 2.277600 1.221302 2.396643 3.386428 4.435769 13 H 3.139319 2.750139 2.162014 1.089423 3.813098 14 H 6.052400 5.327074 3.819106 3.255067 2.162284 15 H 5.519557 4.686002 3.396109 3.809119 1.085926 6 7 8 9 10 6 C 0.000000 7 N 1.338394 0.000000 8 C 2.397569 2.805340 0.000000 9 H 3.394642 3.891779 1.086550 0.000000 10 H 5.980425 5.373089 4.340710 4.378464 0.000000 11 H 4.780921 4.181095 3.555944 3.876574 1.738918 12 O 4.975631 4.584144 3.155966 3.135859 2.521899 13 H 3.256042 2.063165 3.392745 4.303732 3.897239 14 H 1.088771 2.062622 3.391472 4.308514 7.045989 15 H 2.159865 3.380648 2.162895 2.513833 6.457567 11 12 13 14 15 11 H 0.000000 12 O 3.180622 0.000000 13 H 3.010961 3.540382 0.000000 14 H 5.779145 6.042941 4.119880 0.000000 15 H 5.463228 5.234302 4.897707 2.496720 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8682942 1.1382684 1.0107781 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.1541779479 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.74D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.013172 -0.025660 0.008150 Rot= 0.999998 0.001658 -0.000530 -0.000086 Ang= 0.20 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.980223256 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000443970 0.001033989 -0.000526816 2 6 0.000882866 0.002720134 -0.000772200 3 6 -0.000010881 -0.001606341 -0.000956600 4 6 -0.001438147 0.000717261 0.001344450 5 6 0.000126389 0.000065220 -0.000058745 6 6 -0.000146088 0.000037920 -0.000010104 7 7 0.000087417 -0.000220332 0.000143530 8 6 0.001073555 -0.000055421 -0.000299544 9 1 0.000052066 0.000045458 -0.000099537 10 1 0.000096102 -0.000016201 0.000005099 11 1 -0.000139566 -0.000381170 0.000152078 12 8 -0.001093871 -0.002322887 0.001124600 13 1 0.000068767 -0.000062786 -0.000077186 14 1 0.000008451 -0.000009697 -0.000030587 15 1 -0.000011032 0.000054854 0.000061562 ------------------------------------------------------------------- Cartesian Forces: Max 0.002720134 RMS 0.000784077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002277798 RMS 0.000472739 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 58 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00499 0.01098 0.01707 0.01829 0.01996 Eigenvalues --- 0.02457 0.02783 0.03025 0.03535 0.03699 Eigenvalues --- 0.03890 0.11442 0.12098 0.12438 0.13538 Eigenvalues --- 0.14084 0.15746 0.16670 0.19423 0.20637 Eigenvalues --- 0.22592 0.24306 0.25663 0.29667 0.34507 Eigenvalues --- 0.34972 0.35165 0.35377 0.35541 0.42318 Eigenvalues --- 0.44312 0.44837 0.46614 0.47479 0.49916 Eigenvalues --- 0.52699 0.58686 0.891621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.93612437D-04 EMin= 4.99106674D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02636342 RMS(Int)= 0.00055413 Iteration 2 RMS(Cart)= 0.00065636 RMS(Int)= 0.00012337 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00012337 Iteration 1 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58270 -0.00011 0.00000 -0.00023 -0.00023 2.58247 R2 1.91114 -0.00007 0.00000 -0.00014 -0.00014 1.91101 R3 1.90665 -0.00010 0.00000 -0.00011 -0.00011 1.90654 R4 2.85458 -0.00027 0.00000 -0.00185 -0.00185 2.85274 R5 2.30793 0.00018 0.00000 0.00048 0.00048 2.30840 R6 2.64509 0.00006 0.00000 0.00015 0.00018 2.64527 R7 2.64156 0.00016 0.00000 0.00109 0.00112 2.64267 R8 2.52830 0.00006 0.00000 0.00049 0.00050 2.52879 R9 2.05871 -0.00001 0.00000 0.00027 0.00027 2.05898 R10 2.63995 -0.00023 0.00000 0.00007 0.00004 2.63999 R11 2.63076 0.00004 0.00000 -0.00078 -0.00079 2.62998 R12 2.05210 0.00000 0.00000 -0.00001 -0.00001 2.05209 R13 2.52920 -0.00026 0.00000 -0.00095 -0.00098 2.52822 R14 2.05748 -0.00002 0.00000 -0.00002 -0.00002 2.05746 R15 2.05328 -0.00006 0.00000 -0.00025 -0.00025 2.05303 A1 2.06682 -0.00008 0.00000 -0.00004 -0.00004 2.06678 A2 2.12686 0.00009 0.00000 0.00023 0.00023 2.12709 A3 2.07339 0.00004 0.00000 -0.00005 -0.00005 2.07334 A4 1.99875 -0.00016 0.00000 0.00226 0.00180 2.00054 A5 2.15027 -0.00014 0.00000 -0.00047 -0.00093 2.14933 A6 2.13417 0.00031 0.00000 -0.00164 -0.00210 2.13206 A7 2.11446 -0.00022 0.00000 0.00321 0.00285 2.11731 A8 2.10610 0.00061 0.00000 -0.00401 -0.00435 2.10176 A9 2.06004 -0.00036 0.00000 -0.00230 -0.00253 2.05750 A10 2.16221 0.00011 0.00000 0.00139 0.00144 2.16365 A11 2.09567 -0.00008 0.00000 -0.00048 -0.00051 2.09516 A12 2.02530 -0.00003 0.00000 -0.00091 -0.00093 2.02437 A13 2.06900 0.00001 0.00000 0.00005 0.00003 2.06903 A14 2.10092 -0.00006 0.00000 0.00008 0.00009 2.10101 A15 2.11324 0.00005 0.00000 -0.00016 -0.00015 2.11308 A16 2.15754 -0.00005 0.00000 -0.00013 -0.00018 2.15737 A17 2.10102 0.00003 0.00000 0.00001 0.00003 2.10105 A18 2.02462 0.00002 0.00000 0.00011 0.00013 2.02475 A19 2.04595 0.00011 0.00000 -0.00039 -0.00040 2.04555 A20 2.07146 0.00019 0.00000 0.00098 0.00102 2.07248 A21 2.09828 -0.00016 0.00000 -0.00192 -0.00194 2.09635 A22 2.11343 -0.00003 0.00000 0.00095 0.00093 2.11436 D1 3.04348 0.00041 0.00000 0.01899 0.01900 3.06248 D2 -0.09499 -0.00045 0.00000 -0.03665 -0.03666 -0.13165 D3 0.09624 0.00009 0.00000 0.01813 0.01814 0.11438 D4 -3.04223 -0.00077 0.00000 -0.03751 -0.03752 -3.07975 D5 -1.30900 0.00142 0.00000 0.00000 0.00000 -1.30900 D6 1.91138 0.00108 0.00000 0.04717 0.04719 1.95857 D7 1.82951 0.00228 0.00000 0.05508 0.05505 1.88456 D8 -1.23330 0.00194 0.00000 0.10225 0.10224 -1.13107 D9 -3.07899 -0.00022 0.00000 0.02484 0.02492 -3.05407 D10 0.05844 -0.00030 0.00000 0.02563 0.02569 0.08413 D11 -0.01416 0.00015 0.00000 -0.02120 -0.02120 -0.03536 D12 3.12327 0.00007 0.00000 -0.02041 -0.02043 3.10284 D13 3.08539 0.00020 0.00000 -0.02204 -0.02194 3.06345 D14 -0.05150 0.00024 0.00000 -0.02473 -0.02465 -0.07614 D15 0.02018 -0.00013 0.00000 0.02344 0.02342 0.04359 D16 -3.11671 -0.00009 0.00000 0.02075 0.02071 -3.09600 D17 0.00049 -0.00009 0.00000 0.00579 0.00582 0.00631 D18 -3.13709 -0.00001 0.00000 0.00503 0.00508 -3.13201 D19 -0.00036 0.00001 0.00000 -0.00387 -0.00388 -0.00424 D20 -3.13986 0.00001 0.00000 0.00198 0.00197 -3.13789 D21 3.13438 0.00005 0.00000 -0.00829 -0.00829 3.12609 D22 -0.00512 0.00005 0.00000 -0.00244 -0.00243 -0.00755 D23 -0.01353 0.00005 0.00000 -0.01196 -0.01195 -0.02548 D24 3.12331 0.00002 0.00000 -0.00925 -0.00922 3.11409 D25 3.13497 0.00001 0.00000 -0.00751 -0.00752 3.12745 D26 -0.01137 -0.00002 0.00000 -0.00480 -0.00479 -0.01616 D27 0.00699 0.00001 0.00000 0.00712 0.00712 0.01411 D28 -3.13661 0.00001 0.00000 0.00151 0.00150 -3.13512 Item Value Threshold Converged? Maximum Force 0.001798 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.101145 0.001800 NO RMS Displacement 0.026262 0.001200 NO Predicted change in Energy=-2.015716D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.673298 0.348634 0.889902 2 6 0 0.522955 -0.288580 0.715301 3 6 0 1.525032 -0.059164 1.820792 4 6 0 2.213293 1.154059 1.938576 5 6 0 2.895161 -0.882969 3.612033 6 6 0 3.500303 0.375370 3.657488 7 7 0 3.179854 1.381304 2.835705 8 6 0 1.899949 -1.108555 2.665693 9 1 0 1.419077 -2.078645 2.576328 10 1 0 -1.361376 0.291462 0.151029 11 1 0 -0.824956 0.999310 1.645874 12 8 0 0.752591 -1.031928 -0.226451 13 1 0 1.974688 1.983399 1.273434 14 1 0 4.284500 0.583347 4.383560 15 1 0 3.206405 -1.667045 4.295825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366583 0.000000 3 C 2.421881 1.509602 0.000000 4 C 3.175033 2.536701 1.399817 0.000000 5 C 4.654110 3.791004 2.400927 2.723028 0.000000 6 C 5.007913 4.238147 2.732026 2.284165 1.397025 7 N 4.438394 3.787313 2.417319 1.338178 2.410532 8 C 3.449411 2.524381 1.398443 2.397146 1.391724 9 H 3.621291 2.733274 2.158788 3.389378 2.163597 10 H 1.011263 2.050745 3.352968 4.088723 5.610342 11 H 1.008897 2.083624 2.583294 3.056236 4.609558 12 O 2.277137 1.221555 2.394606 3.405809 4.398495 13 H 3.135504 2.753349 2.161910 1.089565 3.812136 14 H 6.069637 5.325936 3.820375 3.254774 2.162313 15 H 5.542145 4.682010 3.396776 3.808086 1.085919 6 7 8 9 10 6 C 0.000000 7 N 1.337878 0.000000 8 C 2.397253 2.804721 0.000000 9 H 3.394495 3.890869 1.086415 0.000000 10 H 5.994849 5.386837 4.349692 4.385248 0.000000 11 H 4.810796 4.195250 3.592803 3.921127 1.738780 12 O 4.961390 4.592613 3.112363 3.065191 2.522441 13 H 3.255299 2.062919 3.391778 4.301911 3.905351 14 H 1.088760 2.062239 3.391118 4.308472 7.062253 15 H 2.159933 3.380101 2.162421 2.514086 6.471453 11 12 13 14 15 11 H 0.000000 12 O 3.181224 0.000000 13 H 2.990844 3.582649 0.000000 14 H 5.811582 6.027909 4.119255 0.000000 15 H 5.512129 5.184164 4.896705 2.496848 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8721029 1.1428414 1.0067794 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.2069088008 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.75D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.008243 -0.020674 0.016665 Rot= 0.999994 0.003142 -0.000480 0.001253 Ang= 0.39 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.980419488 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001081565 0.002654265 -0.001566598 2 6 -0.002553507 -0.003115796 0.003190519 3 6 0.003950111 -0.000824611 -0.003543567 4 6 -0.002360705 0.001239751 0.002003948 5 6 -0.000028097 -0.000052084 -0.000053017 6 6 0.000041625 -0.000011727 0.000038831 7 7 -0.000071084 0.000020983 -0.000033914 8 6 -0.000022686 0.000070934 0.000027695 9 1 -0.000000330 0.000006033 -0.000046245 10 1 -0.000011582 -0.000031536 0.000021630 11 1 0.000001893 0.000017691 -0.000013060 12 8 -0.000059138 0.000020635 -0.000089305 13 1 0.000012275 -0.000026208 0.000023250 14 1 0.000007771 -0.000004630 0.000012698 15 1 0.000011889 0.000036298 0.000027136 ------------------------------------------------------------------- Cartesian Forces: Max 0.003950111 RMS 0.001308822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003450321 RMS 0.000635612 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 58 out of 73 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= -1.96D-04 DEPred=-2.02D-04 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 8.6621D-01 4.6415D-01 Trust test= 9.74D-01 RLast= 1.55D-01 DXMaxT set to 5.15D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00499 0.01152 0.01705 0.01833 0.01993 Eigenvalues --- 0.02456 0.02782 0.03024 0.03535 0.03683 Eigenvalues --- 0.03891 0.11444 0.12100 0.12435 0.13535 Eigenvalues --- 0.14084 0.15744 0.16632 0.19372 0.20599 Eigenvalues --- 0.22589 0.24278 0.25667 0.29671 0.34503 Eigenvalues --- 0.34972 0.35166 0.35377 0.35542 0.42330 Eigenvalues --- 0.44310 0.44833 0.46622 0.47483 0.49915 Eigenvalues --- 0.52684 0.58685 0.891571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.10878867D-07 EMin= 4.99238091D-03 Quartic linear search produced a step of -0.00948. Iteration 1 RMS(Cart)= 0.00106709 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000115 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58247 0.00010 0.00000 0.00031 0.00032 2.58278 R2 1.91101 -0.00001 0.00000 -0.00002 -0.00002 1.91099 R3 1.90654 0.00000 0.00000 -0.00002 -0.00002 1.90652 R4 2.85274 -0.00004 0.00002 -0.00023 -0.00021 2.85253 R5 2.30840 0.00004 0.00000 0.00003 0.00002 2.30843 R6 2.64527 0.00003 0.00000 0.00014 0.00014 2.64541 R7 2.64267 -0.00009 -0.00001 -0.00013 -0.00014 2.64254 R8 2.52879 -0.00004 0.00000 -0.00010 -0.00011 2.52868 R9 2.05898 -0.00004 0.00000 -0.00009 -0.00009 2.05889 R10 2.63999 0.00004 0.00000 0.00000 0.00000 2.64000 R11 2.62998 0.00001 0.00001 0.00000 0.00001 2.62999 R12 2.05209 -0.00001 0.00000 -0.00002 -0.00002 2.05207 R13 2.52822 0.00006 0.00001 0.00008 0.00009 2.52831 R14 2.05746 0.00001 0.00000 0.00002 0.00002 2.05748 R15 2.05303 0.00000 0.00000 -0.00002 -0.00001 2.05301 A1 2.06678 0.00000 0.00000 -0.00010 -0.00010 2.06668 A2 2.12709 0.00001 0.00000 0.00012 0.00012 2.12721 A3 2.07334 0.00000 0.00000 -0.00001 -0.00001 2.07333 A4 2.00054 -0.00006 -0.00002 -0.00056 -0.00057 1.99997 A5 2.14933 0.00004 0.00001 -0.00032 -0.00031 2.14903 A6 2.13206 0.00012 0.00002 0.00085 0.00088 2.13294 A7 2.11731 0.00007 -0.00003 0.00046 0.00043 2.11774 A8 2.10176 -0.00003 0.00004 -0.00023 -0.00018 2.10157 A9 2.05750 0.00009 0.00002 -0.00014 -0.00011 2.05739 A10 2.16365 -0.00004 -0.00001 0.00008 0.00007 2.16372 A11 2.09516 0.00002 0.00000 -0.00006 -0.00005 2.09511 A12 2.02437 0.00002 0.00001 -0.00002 -0.00001 2.02436 A13 2.06903 0.00000 0.00000 0.00002 0.00002 2.06906 A14 2.10101 -0.00005 0.00000 -0.00035 -0.00035 2.10066 A15 2.11308 0.00004 0.00000 0.00033 0.00034 2.11342 A16 2.15737 0.00000 0.00000 -0.00010 -0.00009 2.15727 A17 2.10105 0.00000 0.00000 0.00003 0.00003 2.10108 A18 2.02475 0.00001 0.00000 0.00006 0.00006 2.02481 A19 2.04555 0.00000 0.00000 0.00002 0.00002 2.04557 A20 2.07248 -0.00003 -0.00001 0.00011 0.00010 2.07258 A21 2.09635 -0.00002 0.00002 -0.00036 -0.00034 2.09601 A22 2.11436 0.00005 -0.00001 0.00024 0.00024 2.11459 D1 3.06248 -0.00092 -0.00018 0.00166 0.00148 3.06396 D2 -0.13165 0.00099 0.00035 0.00113 0.00147 -0.13018 D3 0.11438 -0.00093 -0.00017 0.00164 0.00147 0.11585 D4 -3.07975 0.00097 0.00036 0.00111 0.00146 -3.07829 D5 -1.30900 0.00345 0.00000 0.00000 0.00000 -1.30900 D6 1.95857 0.00221 -0.00045 -0.00083 -0.00128 1.95729 D7 1.88456 0.00157 -0.00052 0.00057 0.00005 1.88461 D8 -1.13107 0.00033 -0.00097 -0.00026 -0.00123 -1.13230 D9 -3.05407 -0.00063 -0.00024 -0.00109 -0.00133 -3.05540 D10 0.08413 -0.00068 -0.00024 -0.00084 -0.00109 0.08304 D11 -0.03536 0.00057 0.00020 -0.00029 -0.00009 -0.03544 D12 3.10284 0.00052 0.00019 -0.00004 0.00016 3.10300 D13 3.06345 0.00065 0.00021 0.00081 0.00102 3.06446 D14 -0.07614 0.00073 0.00023 0.00127 0.00150 -0.07464 D15 0.04359 -0.00055 -0.00022 -0.00004 -0.00026 0.04333 D16 -3.09600 -0.00047 -0.00020 0.00042 0.00023 -3.09577 D17 0.00631 -0.00022 -0.00006 0.00035 0.00029 0.00660 D18 -3.13201 -0.00017 -0.00005 0.00011 0.00006 -3.13195 D19 -0.00424 0.00014 0.00004 -0.00022 -0.00018 -0.00442 D20 -3.13789 -0.00003 -0.00002 -0.00024 -0.00025 -3.13814 D21 3.12609 0.00021 0.00008 0.00021 0.00029 3.12638 D22 -0.00755 0.00005 0.00002 0.00019 0.00022 -0.00733 D23 -0.02548 0.00023 0.00011 0.00027 0.00038 -0.02510 D24 3.11409 0.00014 0.00009 -0.00020 -0.00011 3.11398 D25 3.12745 0.00015 0.00007 -0.00016 -0.00009 3.12736 D26 -0.01616 0.00007 0.00005 -0.00063 -0.00058 -0.01675 D27 0.01411 -0.00014 -0.00007 -0.00009 -0.00016 0.01395 D28 -3.13512 0.00002 -0.00001 -0.00007 -0.00009 -3.13520 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.003869 0.001800 NO RMS Displacement 0.001067 0.001200 YES Predicted change in Energy=-3.190812D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.673010 0.348377 0.890831 2 6 0 0.523264 -0.288773 0.714838 3 6 0 1.525709 -0.059268 1.819825 4 6 0 2.213941 1.154013 1.938036 5 6 0 2.894775 -0.882873 3.611988 6 6 0 3.499797 0.375508 3.657907 7 7 0 3.179728 1.381421 2.835872 8 6 0 1.900051 -1.108447 2.665125 9 1 0 1.419243 -2.078505 2.575153 10 1 0 -1.362196 0.290322 0.153077 11 1 0 -0.823720 0.999688 1.646432 12 8 0 0.751723 -1.031673 -0.227569 13 1 0 1.975729 1.983280 1.272738 14 1 0 4.283457 0.583561 4.384554 15 1 0 3.205686 -1.666632 4.296281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366750 0.000000 3 C 2.421481 1.509492 0.000000 4 C 3.174930 2.536974 1.399889 0.000000 5 C 4.652930 3.790844 2.400940 2.722968 0.000000 6 C 5.006971 4.238239 2.732141 2.284174 1.397027 7 N 4.437787 3.787497 2.417377 1.338121 2.410515 8 C 3.448348 2.524090 1.398371 2.397063 1.391728 9 H 3.619975 2.732525 2.158512 3.389194 2.163736 10 H 1.011251 2.050826 3.352650 4.089108 5.609122 11 H 1.008887 2.083835 2.582880 3.055526 4.608107 12 O 2.277108 1.221566 2.395089 3.406634 4.399660 13 H 3.136014 2.753749 2.161903 1.089518 3.812029 14 H 6.068606 5.326053 3.820502 3.254806 2.162343 15 H 5.540906 4.681946 3.396877 3.808007 1.085910 6 7 8 9 10 6 C 0.000000 7 N 1.337926 0.000000 8 C 2.397274 2.804669 0.000000 9 H 3.394589 3.890806 1.086408 0.000000 10 H 5.994169 5.386739 4.348471 4.383400 0.000000 11 H 4.809203 4.193815 3.591783 3.920291 1.738754 12 O 4.962760 4.593789 3.113234 3.065402 2.522145 13 H 3.255264 2.062822 3.391644 4.301635 3.906596 14 H 1.088773 2.062333 3.391158 4.308625 7.061501 15 H 2.159713 3.379955 2.162619 2.514617 6.470035 11 12 13 14 15 11 H 0.000000 12 O 3.181247 0.000000 13 H 2.990655 3.583163 0.000000 14 H 5.809797 6.029412 4.119250 0.000000 15 H 5.510633 5.185588 4.896577 2.496548 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8722212 1.1427203 1.0067834 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.2037609200 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.75D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.000061 0.000244 -0.000325 Rot= 1.000000 -0.000042 -0.000005 -0.000015 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.980419819 A.U. after 8 cycles NFock= 8 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001150274 0.002577576 -0.001584342 2 6 -0.002745088 -0.002977003 0.003096122 3 6 0.004040851 -0.000790033 -0.003494764 4 6 -0.002427706 0.001203801 0.001969067 5 6 -0.000001815 -0.000010361 -0.000003993 6 6 0.000003200 -0.000001210 0.000003878 7 7 -0.000017111 -0.000006455 -0.000008609 8 6 0.000003906 0.000005929 0.000001895 9 1 0.000001631 -0.000008731 -0.000004079 10 1 -0.000006845 -0.000006389 -0.000001322 11 1 -0.000002039 0.000003378 0.000008774 12 8 0.000001561 0.000010806 0.000006397 13 1 0.000004987 -0.000000016 0.000002022 14 1 -0.000001579 -0.000003018 0.000003640 15 1 -0.000004229 0.000001726 0.000005315 ------------------------------------------------------------------- Cartesian Forces: Max 0.004040851 RMS 0.001306807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003436697 RMS 0.000632076 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 58 out of 73 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= -3.31D-07 DEPred=-3.19D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 4.60D-03 DXMaxT set to 5.15D-01 ITU= 0 1 0 Eigenvalues --- 0.00507 0.01159 0.01700 0.01837 0.01849 Eigenvalues --- 0.02447 0.02779 0.03027 0.03541 0.03683 Eigenvalues --- 0.03895 0.11442 0.12114 0.12434 0.13540 Eigenvalues --- 0.14105 0.15656 0.16508 0.19817 0.20574 Eigenvalues --- 0.22624 0.24245 0.25664 0.29562 0.34539 Eigenvalues --- 0.34938 0.35136 0.35368 0.35570 0.42399 Eigenvalues --- 0.44320 0.44848 0.46631 0.47522 0.49903 Eigenvalues --- 0.52744 0.58656 0.894091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.24773496D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04313 -0.04313 Iteration 1 RMS(Cart)= 0.00021923 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58278 0.00000 0.00001 -0.00007 -0.00005 2.58273 R2 1.91099 0.00001 0.00000 -0.00001 -0.00001 1.91098 R3 1.90652 0.00001 0.00000 0.00000 -0.00001 1.90652 R4 2.85253 0.00001 -0.00001 0.00005 0.00004 2.85256 R5 2.30843 -0.00001 0.00000 -0.00001 -0.00001 2.30842 R6 2.64541 -0.00002 0.00001 0.00002 0.00002 2.64543 R7 2.64254 -0.00002 -0.00001 -0.00001 -0.00002 2.64252 R8 2.52868 -0.00001 0.00000 -0.00003 -0.00003 2.52865 R9 2.05889 0.00000 0.00000 0.00000 -0.00001 2.05888 R10 2.64000 0.00003 0.00000 -0.00001 -0.00001 2.63998 R11 2.62999 0.00000 0.00000 0.00001 0.00001 2.62999 R12 2.05207 0.00000 0.00000 0.00000 0.00000 2.05207 R13 2.52831 0.00003 0.00000 0.00002 0.00002 2.52834 R14 2.05748 0.00000 0.00000 0.00000 0.00000 2.05749 R15 2.05301 0.00001 0.00000 0.00002 0.00002 2.05303 A1 2.06668 0.00000 0.00000 0.00008 0.00007 2.06675 A2 2.12721 0.00000 0.00001 0.00012 0.00013 2.12734 A3 2.07333 0.00000 0.00000 0.00008 0.00007 2.07340 A4 1.99997 0.00003 -0.00002 0.00002 -0.00001 1.99996 A5 2.14903 0.00009 -0.00001 0.00000 -0.00001 2.14902 A6 2.13294 -0.00004 0.00004 -0.00001 0.00002 2.13297 A7 2.11774 0.00001 0.00002 -0.00004 -0.00003 2.11772 A8 2.10157 0.00000 -0.00001 0.00004 0.00003 2.10160 A9 2.05739 0.00012 0.00000 0.00001 0.00000 2.05739 A10 2.16372 -0.00006 0.00000 -0.00002 -0.00002 2.16370 A11 2.09511 0.00003 0.00000 0.00003 0.00003 2.09513 A12 2.02436 0.00003 0.00000 -0.00001 -0.00001 2.02435 A13 2.06906 -0.00001 0.00000 -0.00001 -0.00001 2.06905 A14 2.10066 0.00000 -0.00002 -0.00003 -0.00005 2.10061 A15 2.11342 0.00000 0.00001 0.00004 0.00006 2.11347 A16 2.15727 0.00002 0.00000 -0.00001 -0.00001 2.15726 A17 2.10108 -0.00001 0.00000 0.00000 0.00000 2.10108 A18 2.02481 -0.00001 0.00000 0.00001 0.00001 2.02482 A19 2.04557 0.00000 0.00000 0.00002 0.00002 2.04559 A20 2.07258 -0.00006 0.00000 0.00001 0.00001 2.07259 A21 2.09601 0.00003 -0.00001 0.00003 0.00002 2.09603 A22 2.11459 0.00003 0.00001 -0.00004 -0.00003 2.11456 D1 3.06396 -0.00093 0.00006 0.00074 0.00081 3.06477 D2 -0.13018 0.00095 0.00006 0.00085 0.00091 -0.12927 D3 0.11585 -0.00095 0.00006 -0.00094 -0.00088 0.11498 D4 -3.07829 0.00094 0.00006 -0.00083 -0.00077 -3.07906 D5 -1.30900 0.00344 0.00000 0.00000 0.00000 -1.30900 D6 1.95729 0.00221 -0.00006 0.00001 -0.00005 1.95723 D7 1.88461 0.00157 0.00000 -0.00011 -0.00010 1.88450 D8 -1.13230 0.00034 -0.00005 -0.00010 -0.00016 -1.13245 D9 -3.05540 -0.00061 -0.00006 -0.00004 -0.00009 -3.05549 D10 0.08304 -0.00068 -0.00005 -0.00007 -0.00012 0.08293 D11 -0.03544 0.00058 0.00000 -0.00004 -0.00004 -0.03549 D12 3.10300 0.00051 0.00001 -0.00007 -0.00006 3.10293 D13 3.06446 0.00063 0.00004 0.00006 0.00010 3.06456 D14 -0.07464 0.00070 0.00006 0.00006 0.00013 -0.07451 D15 0.04333 -0.00054 -0.00001 0.00006 0.00005 0.04339 D16 -3.09577 -0.00047 0.00001 0.00007 0.00008 -3.09569 D17 0.00660 -0.00023 0.00001 0.00000 0.00001 0.00661 D18 -3.13195 -0.00017 0.00000 0.00003 0.00003 -3.13192 D19 -0.00442 0.00014 -0.00001 0.00000 0.00000 -0.00443 D20 -3.13814 -0.00002 -0.00001 0.00000 -0.00001 -3.13815 D21 3.12638 0.00020 0.00001 0.00005 0.00006 3.12644 D22 -0.00733 0.00004 0.00001 0.00004 0.00005 -0.00728 D23 -0.02510 0.00022 0.00002 -0.00005 -0.00003 -0.02513 D24 3.11398 0.00014 0.00000 -0.00005 -0.00006 3.11392 D25 3.12736 0.00015 0.00000 -0.00009 -0.00009 3.12727 D26 -0.01675 0.00008 -0.00003 -0.00009 -0.00012 -0.01687 D27 0.01395 -0.00014 -0.00001 0.00002 0.00002 0.01397 D28 -3.13520 0.00002 0.00000 0.00003 0.00002 -3.13518 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000669 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-1.599418D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3668 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0113 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0089 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5095 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2216 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3999 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3984 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3381 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.397 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3917 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3379 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0864 -DE/DX = 0.0 ! ! A1 A(2,1,10) 118.4119 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.8801 -DE/DX = 0.0 ! ! A3 A(10,1,11) 118.7929 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.59 -DE/DX = 0.0 ! ! A5 A(1,2,12) 123.1302 -DE/DX = 0.0001 ! ! A6 A(3,2,12) 122.2087 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.3376 -DE/DX = 0.0 ! ! A8 A(2,3,8) 120.4113 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.8798 -DE/DX = 0.0001 ! ! A10 A(3,4,7) 123.9719 -DE/DX = -0.0001 ! ! A11 A(3,4,13) 120.0408 -DE/DX = 0.0 ! ! A12 A(7,4,13) 115.9871 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.5482 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.3589 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.09 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.6026 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.383 -DE/DX = 0.0 ! ! A18 A(7,6,14) 116.013 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.2026 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.7502 -DE/DX = -0.0001 ! ! A21 A(3,8,9) 120.0925 -DE/DX = 0.0 ! ! A22 A(5,8,9) 121.1572 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 175.5522 -DE/DX = -0.0009 ! ! D2 D(10,1,2,12) -7.4586 -DE/DX = 0.001 ! ! D3 D(11,1,2,3) 6.6378 -DE/DX = -0.0009 ! ! D4 D(11,1,2,12) -176.3731 -DE/DX = 0.0009 ! ! D5 D(1,2,3,4) -74.9999 -DE/DX = 0.0034 ! ! D6 D(1,2,3,8) 112.1442 -DE/DX = 0.0022 ! ! D7 D(12,2,3,4) 107.98 -DE/DX = 0.0016 ! ! D8 D(12,2,3,8) -64.8758 -DE/DX = 0.0003 ! ! D9 D(2,3,4,7) -175.0615 -DE/DX = -0.0006 ! ! D10 D(2,3,4,13) 4.758 -DE/DX = -0.0007 ! ! D11 D(8,3,4,7) -2.0308 -DE/DX = 0.0006 ! ! D12 D(8,3,4,13) 177.7886 -DE/DX = 0.0005 ! ! D13 D(2,3,8,5) 175.5809 -DE/DX = 0.0006 ! ! D14 D(2,3,8,9) -4.2765 -DE/DX = 0.0007 ! ! D15 D(4,3,8,5) 2.4829 -DE/DX = -0.0005 ! ! D16 D(4,3,8,9) -177.3745 -DE/DX = -0.0005 ! ! D17 D(3,4,7,6) 0.3784 -DE/DX = -0.0002 ! ! D18 D(13,4,7,6) -179.4477 -DE/DX = -0.0002 ! ! D19 D(8,5,6,7) -0.2535 -DE/DX = 0.0001 ! ! D20 D(8,5,6,14) -179.8022 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) 179.1284 -DE/DX = 0.0002 ! ! D22 D(15,5,6,14) -0.4202 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) -1.4381 -DE/DX = 0.0002 ! ! D24 D(6,5,8,9) 178.4177 -DE/DX = 0.0001 ! ! D25 D(15,5,8,3) 179.1847 -DE/DX = 0.0002 ! ! D26 D(15,5,8,9) -0.9595 -DE/DX = 0.0001 ! ! D27 D(5,6,7,4) 0.7994 -DE/DX = -0.0001 ! ! D28 D(14,6,7,4) -179.6338 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01441039 RMS(Int)= 0.00799358 Iteration 2 RMS(Cart)= 0.00017548 RMS(Int)= 0.00799283 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00799283 Iteration 1 RMS(Cart)= 0.00784286 RMS(Int)= 0.00435949 Iteration 2 RMS(Cart)= 0.00427418 RMS(Int)= 0.00486992 Iteration 3 RMS(Cart)= 0.00233062 RMS(Int)= 0.00550080 Iteration 4 RMS(Cart)= 0.00127118 RMS(Int)= 0.00591699 Iteration 5 RMS(Cart)= 0.00069344 RMS(Int)= 0.00616079 Iteration 6 RMS(Cart)= 0.00037830 RMS(Int)= 0.00629815 Iteration 7 RMS(Cart)= 0.00020639 RMS(Int)= 0.00637429 Iteration 8 RMS(Cart)= 0.00011260 RMS(Int)= 0.00641617 Iteration 9 RMS(Cart)= 0.00006143 RMS(Int)= 0.00643912 Iteration 10 RMS(Cart)= 0.00003352 RMS(Int)= 0.00645167 Iteration 11 RMS(Cart)= 0.00001829 RMS(Int)= 0.00645853 Iteration 12 RMS(Cart)= 0.00000998 RMS(Int)= 0.00646227 Iteration 13 RMS(Cart)= 0.00000544 RMS(Int)= 0.00646431 Iteration 14 RMS(Cart)= 0.00000297 RMS(Int)= 0.00646543 Iteration 15 RMS(Cart)= 0.00000162 RMS(Int)= 0.00646604 Iteration 16 RMS(Cart)= 0.00000088 RMS(Int)= 0.00646637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.658130 0.376262 0.881293 2 6 0 0.511134 -0.314856 0.728097 3 6 0 1.527685 -0.080031 1.819034 4 6 0 2.189231 1.146865 1.945671 5 6 0 2.907347 -0.887294 3.608910 6 6 0 3.493159 0.380411 3.657577 7 7 0 3.153429 1.385766 2.842205 8 6 0 1.914046 -1.125053 2.663515 9 1 0 1.445247 -2.100954 2.573158 10 1 0 -1.344270 0.331551 0.139775 11 1 0 -0.786671 1.048707 1.622406 12 8 0 0.724957 -1.068165 -0.209477 13 1 0 1.931425 1.976666 1.288369 14 1 0 4.274798 0.598066 4.383596 15 1 0 3.230789 -1.667939 4.290961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366854 0.000000 3 C 2.421848 1.509524 0.000000 4 C 3.135951 2.536754 1.399626 0.000000 5 C 4.663592 3.790594 2.399749 2.723941 0.000000 6 C 4.994093 4.237655 2.730446 2.284361 1.397362 7 N 4.403663 3.787254 2.416295 1.338105 2.411472 8 C 3.470785 2.523970 1.398032 2.398466 1.391743 9 H 3.663769 2.732575 2.158618 3.390513 2.164137 10 H 1.011256 2.050973 3.352229 4.051127 5.621097 11 H 1.008936 2.084080 2.582432 2.995017 4.619531 12 O 2.277955 1.221573 2.394920 3.419813 4.401775 13 H 3.071286 2.753580 2.162085 1.089532 3.813083 14 H 6.053850 5.325530 3.818825 3.254881 2.162489 15 H 5.561320 4.682025 3.395944 3.808983 1.085917 6 7 8 9 10 6 C 0.000000 7 N 1.338278 0.000000 8 C 2.397536 2.805747 0.000000 9 H 3.395155 3.891978 1.086425 0.000000 10 H 5.981475 5.351990 4.371222 4.429429 0.000000 11 H 4.785968 4.138346 3.619808 3.975645 1.738800 12 O 4.971461 4.607822 3.109864 3.054264 2.522476 13 H 3.255793 2.063216 3.392932 4.302794 3.841335 14 H 1.088778 2.062481 3.391308 4.309148 7.046629 15 H 2.160034 3.380828 2.162665 2.515256 6.493187 11 12 13 14 15 11 H 0.000000 12 O 3.181503 0.000000 13 H 2.891494 3.601404 0.000000 14 H 5.783228 6.039373 4.119753 0.000000 15 H 5.535462 5.185834 4.897658 2.496661 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8677262 1.1492042 1.0031003 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.2806778795 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.74D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.014471 -0.024115 0.009392 Rot= 0.999998 0.001651 -0.000639 0.000040 Ang= 0.20 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.980944049 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000710637 0.001437312 -0.000923287 2 6 0.000479060 0.002003274 -0.000137626 3 6 0.000699334 -0.001638486 -0.001795735 4 6 -0.001845096 0.000870302 0.001821668 5 6 0.000152951 0.000093765 -0.000070662 6 6 -0.000161798 0.000037518 -0.000025596 7 7 0.000086103 -0.000231722 0.000151170 8 6 0.001062294 -0.000024275 -0.000264947 9 1 0.000029763 0.000059479 -0.000106253 10 1 0.000090087 -0.000025406 0.000016311 11 1 -0.000178871 -0.000389965 0.000169888 12 8 -0.001224939 -0.002161174 0.001223202 13 1 0.000102688 -0.000073026 -0.000086021 14 1 0.000008298 -0.000009845 -0.000032577 15 1 -0.000010510 0.000052249 0.000060465 ------------------------------------------------------------------- Cartesian Forces: Max 0.002161174 RMS 0.000827959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002528410 RMS 0.000537613 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 59 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00507 0.01156 0.01700 0.01837 0.01849 Eigenvalues --- 0.02447 0.02780 0.03026 0.03540 0.03678 Eigenvalues --- 0.03892 0.11441 0.12115 0.12437 0.13542 Eigenvalues --- 0.14104 0.15662 0.16542 0.19837 0.20585 Eigenvalues --- 0.22624 0.24268 0.25659 0.29563 0.34543 Eigenvalues --- 0.34937 0.35135 0.35368 0.35569 0.42395 Eigenvalues --- 0.44323 0.44851 0.46632 0.47521 0.49905 Eigenvalues --- 0.52755 0.58657 0.894111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.67362756D-04 EMin= 5.07147179D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02439073 RMS(Int)= 0.00049181 Iteration 2 RMS(Cart)= 0.00058191 RMS(Int)= 0.00011155 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00011155 Iteration 1 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58298 -0.00010 0.00000 0.00016 0.00016 2.58314 R2 1.91100 -0.00007 0.00000 -0.00021 -0.00021 1.91079 R3 1.90661 -0.00011 0.00000 -0.00024 -0.00024 1.90637 R4 2.85259 -0.00030 0.00000 -0.00237 -0.00237 2.85022 R5 2.30844 0.00018 0.00000 0.00059 0.00059 2.30903 R6 2.64491 0.00008 0.00000 0.00035 0.00037 2.64528 R7 2.64190 0.00016 0.00000 0.00093 0.00095 2.64284 R8 2.52865 0.00005 0.00000 0.00040 0.00040 2.52905 R9 2.05892 -0.00003 0.00000 0.00013 0.00013 2.05904 R10 2.64063 -0.00026 0.00000 0.00000 -0.00002 2.64061 R11 2.63001 0.00005 0.00000 -0.00072 -0.00072 2.62929 R12 2.05209 0.00000 0.00000 -0.00003 -0.00003 2.05205 R13 2.52898 -0.00029 0.00000 -0.00094 -0.00096 2.52802 R14 2.05749 -0.00002 0.00000 0.00001 0.00001 2.05750 R15 2.05305 -0.00006 0.00000 -0.00034 -0.00034 2.05271 A1 2.06676 -0.00008 0.00000 -0.00039 -0.00039 2.06637 A2 2.12740 0.00011 0.00000 0.00060 0.00060 2.12800 A3 2.07333 0.00003 0.00000 -0.00012 -0.00012 2.07320 A4 2.00030 -0.00008 0.00000 0.00162 0.00119 2.00149 A5 2.15025 -0.00021 0.00000 -0.00112 -0.00156 2.14869 A6 2.13263 0.00029 0.00000 -0.00072 -0.00116 2.13147 A7 2.11771 -0.00007 0.00000 0.00405 0.00376 2.12147 A8 2.10177 0.00052 0.00000 -0.00467 -0.00493 2.09684 A9 2.06005 -0.00040 0.00000 -0.00267 -0.00286 2.05719 A10 2.16242 0.00013 0.00000 0.00160 0.00164 2.16406 A11 2.09578 -0.00008 0.00000 -0.00062 -0.00064 2.09514 A12 2.02498 -0.00005 0.00000 -0.00098 -0.00100 2.02398 A13 2.06900 0.00001 0.00000 0.00011 0.00009 2.06909 A14 2.10068 -0.00006 0.00000 -0.00037 -0.00037 2.10032 A15 2.11346 0.00005 0.00000 0.00024 0.00024 2.11371 A16 2.15782 -0.00005 0.00000 -0.00028 -0.00031 2.15750 A17 2.10081 0.00003 0.00000 0.00005 0.00006 2.10088 A18 2.02455 0.00002 0.00000 0.00021 0.00022 2.02477 A19 2.04543 0.00011 0.00000 -0.00040 -0.00042 2.04501 A20 2.07130 0.00020 0.00000 0.00113 0.00115 2.07245 A21 2.09666 -0.00018 0.00000 -0.00250 -0.00251 2.09415 A22 2.11522 -0.00002 0.00000 0.00138 0.00136 2.11658 D1 3.04078 0.00025 0.00000 0.01944 0.01943 3.06021 D2 -0.10529 -0.00027 0.00000 -0.03463 -0.03461 -0.13990 D3 0.09100 -0.00010 0.00000 0.01894 0.01893 0.10993 D4 -3.05507 -0.00062 0.00000 -0.03513 -0.03511 -3.09018 D5 -1.22173 0.00202 0.00000 0.00000 0.00000 -1.22173 D6 2.01343 0.00145 0.00000 0.04212 0.04213 2.05556 D7 1.92428 0.00253 0.00000 0.05346 0.05345 1.97774 D8 -1.12374 0.00197 0.00000 0.09558 0.09559 -1.02816 D9 -3.07102 -0.00033 0.00000 0.02134 0.02142 -3.04960 D10 0.06574 -0.00044 0.00000 0.02192 0.02198 0.08772 D11 -0.02083 0.00027 0.00000 -0.01991 -0.01990 -0.04074 D12 3.11593 0.00015 0.00000 -0.01934 -0.01935 3.09658 D13 3.08061 0.00032 0.00000 -0.01928 -0.01917 3.06144 D14 -0.05664 0.00037 0.00000 -0.02131 -0.02122 -0.07786 D15 0.02955 -0.00024 0.00000 0.02111 0.02108 0.05063 D16 -3.10770 -0.00019 0.00000 0.01908 0.01903 -3.08867 D17 0.00067 -0.00013 0.00000 0.00604 0.00607 0.00673 D18 -3.13628 -0.00002 0.00000 0.00549 0.00554 -3.13074 D19 -0.00092 0.00003 0.00000 -0.00426 -0.00427 -0.00519 D20 -3.13871 0.00000 0.00000 0.00124 0.00123 -3.13748 D21 3.13153 0.00009 0.00000 -0.00780 -0.00780 3.12373 D22 -0.00627 0.00006 0.00000 -0.00230 -0.00230 -0.00857 D23 -0.01959 0.00010 0.00000 -0.01005 -0.01004 -0.02963 D24 3.11761 0.00005 0.00000 -0.00800 -0.00797 3.10964 D25 3.13122 0.00004 0.00000 -0.00647 -0.00648 3.12474 D26 -0.01476 -0.00001 0.00000 -0.00443 -0.00442 -0.01918 D27 0.01054 -0.00002 0.00000 0.00641 0.00641 0.01695 D28 -3.13470 0.00001 0.00000 0.00114 0.00113 -3.13357 Item Value Threshold Converged? Maximum Force 0.001763 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.090310 0.001800 NO RMS Displacement 0.024302 0.001200 NO Predicted change in Energy=-1.876253D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.658614 0.387014 0.864700 2 6 0 0.509722 -0.310572 0.734768 3 6 0 1.512938 -0.069171 1.834844 4 6 0 2.181463 1.154211 1.960995 5 6 0 2.914831 -0.890930 3.601945 6 6 0 3.496353 0.378364 3.659506 7 7 0 3.151724 1.388186 2.852588 8 6 0 1.917492 -1.123345 2.660039 9 1 0 1.456116 -2.101324 2.556965 10 1 0 -1.341980 0.323011 0.122183 11 1 0 -0.788927 1.079688 1.586448 12 8 0 0.710040 -1.115955 -0.162021 13 1 0 1.923733 1.986667 1.306918 14 1 0 4.281971 0.591679 4.382517 15 1 0 3.247316 -1.677522 4.272695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366938 0.000000 3 C 2.421761 1.508271 0.000000 4 C 3.139505 2.538491 1.399822 0.000000 5 C 4.679226 3.787091 2.400674 2.722709 0.000000 6 C 5.007471 4.236589 2.731961 2.283816 1.397350 7 N 4.412791 3.788286 2.417708 1.338316 2.410813 8 C 3.484358 2.519739 1.398533 2.396999 1.391362 9 H 3.677998 2.724491 2.157390 3.388187 2.164459 10 H 1.011146 2.050729 3.352249 4.060391 5.630526 11 H 1.008810 2.084388 2.584601 2.994838 4.654394 12 O 2.277343 1.221884 2.393297 3.438886 4.367971 13 H 3.069684 2.757551 2.161927 1.089598 3.811822 14 H 6.068468 5.324471 3.820328 3.254589 2.162520 15 H 5.579698 4.677595 3.396760 3.807717 1.085900 6 7 8 9 10 6 C 0.000000 7 N 1.337769 0.000000 8 C 2.397262 2.805030 0.000000 9 H 3.395145 3.890907 1.086247 0.000000 10 H 5.993762 5.364987 4.376850 4.431129 0.000000 11 H 4.811761 4.150544 3.651117 4.012599 1.738533 12 O 4.959898 4.617403 3.069530 2.986715 2.522337 13 H 3.254910 2.062823 3.391630 4.300343 3.851783 14 H 1.088781 2.062175 3.391017 4.309334 7.060556 15 H 2.159788 3.380001 2.162453 2.516294 6.503116 11 12 13 14 15 11 H 0.000000 12 O 3.181964 0.000000 13 H 2.873895 3.641030 0.000000 14 H 5.811210 6.027232 4.119052 0.000000 15 H 5.577579 5.140022 4.896323 2.496366 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8719249 1.1539226 0.9991265 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.3473202876 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.75D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.008942 -0.018628 0.016365 Rot= 0.999995 0.002904 -0.000555 0.001207 Ang= 0.37 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.981124535 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001460728 0.002793819 -0.002035774 2 6 -0.003350372 -0.003228508 0.003847504 3 6 0.004711014 -0.000893286 -0.004182316 4 6 -0.002754307 0.001328005 0.002302548 5 6 0.000010405 -0.000016985 0.000015590 6 6 0.000004858 -0.000042371 0.000012084 7 7 -0.000090219 0.000010467 -0.000051222 8 6 0.000057093 0.000021145 0.000090128 9 1 0.000004329 -0.000028987 -0.000018514 10 1 -0.000033442 -0.000021685 0.000006535 11 1 -0.000022499 0.000012899 0.000046763 12 8 -0.000017839 0.000063602 -0.000025660 13 1 0.000034086 0.000008447 -0.000017570 14 1 0.000003885 -0.000004650 -0.000003241 15 1 -0.000017722 -0.000001913 0.000013147 ------------------------------------------------------------------- Cartesian Forces: Max 0.004711014 RMS 0.001532667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003908697 RMS 0.000719447 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 59 out of 73 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= -1.80D-04 DEPred=-1.88D-04 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 8.6621D-01 4.3235D-01 Trust test= 9.62D-01 RLast= 1.44D-01 DXMaxT set to 5.15D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00511 0.01214 0.01698 0.01833 0.01847 Eigenvalues --- 0.02445 0.02775 0.03026 0.03541 0.03697 Eigenvalues --- 0.03891 0.11442 0.12113 0.12433 0.13539 Eigenvalues --- 0.14104 0.15650 0.16470 0.19818 0.20569 Eigenvalues --- 0.22627 0.24241 0.25665 0.29562 0.34540 Eigenvalues --- 0.34938 0.35136 0.35368 0.35571 0.42391 Eigenvalues --- 0.44319 0.44842 0.46629 0.47521 0.49904 Eigenvalues --- 0.52763 0.58656 0.894111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.03284996D-06 EMin= 5.10960641D-03 Quartic linear search produced a step of -0.02414. Iteration 1 RMS(Cart)= 0.00222116 RMS(Int)= 0.00000769 Iteration 2 RMS(Cart)= 0.00000582 RMS(Int)= 0.00000452 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000452 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58314 0.00003 0.00000 -0.00026 -0.00026 2.58287 R2 1.91079 0.00002 0.00000 -0.00009 -0.00008 1.91071 R3 1.90637 0.00005 0.00001 -0.00006 -0.00006 1.90632 R4 2.85022 0.00003 0.00006 0.00004 0.00010 2.85032 R5 2.30903 -0.00003 -0.00001 0.00001 0.00000 2.30902 R6 2.64528 -0.00001 -0.00001 0.00019 0.00018 2.64546 R7 2.64284 0.00005 -0.00002 -0.00003 -0.00005 2.64279 R8 2.52905 -0.00007 -0.00001 -0.00018 -0.00019 2.52886 R9 2.05904 0.00001 0.00000 0.00000 -0.00001 2.05904 R10 2.64061 0.00002 0.00000 -0.00014 -0.00014 2.64047 R11 2.62929 -0.00001 0.00002 0.00006 0.00008 2.62937 R12 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 R13 2.52802 0.00008 0.00002 0.00018 0.00020 2.52822 R14 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R15 2.05271 0.00003 0.00001 0.00008 0.00009 2.05280 A1 2.06637 0.00001 0.00001 0.00036 0.00035 2.06672 A2 2.12800 0.00001 -0.00001 0.00098 0.00095 2.12895 A3 2.07320 -0.00001 0.00000 0.00047 0.00045 2.07365 A4 2.00149 0.00010 -0.00003 0.00008 0.00006 2.00155 A5 2.14869 0.00004 0.00004 -0.00040 -0.00036 2.14833 A6 2.13147 -0.00003 0.00003 0.00035 0.00039 2.13186 A7 2.12147 -0.00002 -0.00009 -0.00058 -0.00066 2.12081 A8 2.09684 0.00006 0.00012 0.00089 0.00101 2.09786 A9 2.05719 0.00012 0.00007 -0.00019 -0.00011 2.05707 A10 2.16406 -0.00008 -0.00004 0.00004 0.00000 2.16405 A11 2.09514 0.00006 0.00002 0.00006 0.00007 2.09521 A12 2.02398 0.00002 0.00002 -0.00010 -0.00007 2.02391 A13 2.06909 -0.00003 0.00000 -0.00006 -0.00006 2.06903 A14 2.10032 0.00002 0.00001 -0.00014 -0.00013 2.10019 A15 2.11371 0.00001 -0.00001 0.00020 0.00019 2.11390 A16 2.15750 0.00004 0.00001 -0.00005 -0.00005 2.15746 A17 2.10088 -0.00002 0.00000 0.00007 0.00006 2.10094 A18 2.02477 -0.00002 -0.00001 -0.00001 -0.00002 2.02475 A19 2.04501 0.00003 0.00001 0.00008 0.00009 2.04510 A20 2.07245 -0.00004 -0.00003 0.00017 0.00014 2.07260 A21 2.09415 0.00002 0.00006 -0.00003 0.00003 2.09418 A22 2.11658 0.00002 -0.00003 -0.00014 -0.00017 2.11641 D1 3.06021 -0.00105 -0.00047 0.00434 0.00387 3.06408 D2 -0.13990 0.00112 0.00084 0.00489 0.00573 -0.13417 D3 0.10993 -0.00111 -0.00046 -0.00666 -0.00711 0.10282 D4 -3.09018 0.00106 0.00085 -0.00610 -0.00526 -3.09544 D5 -1.22173 0.00391 0.00000 0.00000 0.00000 -1.22173 D6 2.05556 0.00250 -0.00102 -0.00104 -0.00206 2.05350 D7 1.97774 0.00176 -0.00129 -0.00052 -0.00181 1.97593 D8 -1.02816 0.00035 -0.00231 -0.00156 -0.00387 -1.03203 D9 -3.04960 -0.00072 -0.00052 -0.00156 -0.00208 -3.05168 D10 0.08772 -0.00081 -0.00053 -0.00179 -0.00233 0.08539 D11 -0.04074 0.00065 0.00048 -0.00046 0.00002 -0.04071 D12 3.09658 0.00057 0.00047 -0.00069 -0.00022 3.09635 D13 3.06144 0.00074 0.00046 0.00130 0.00176 3.06320 D14 -0.07786 0.00082 0.00051 0.00137 0.00189 -0.07598 D15 0.05063 -0.00061 -0.00051 0.00033 -0.00018 0.05045 D16 -3.08867 -0.00053 -0.00046 0.00040 -0.00006 -3.08873 D17 0.00673 -0.00027 -0.00015 0.00026 0.00011 0.00684 D18 -3.13074 -0.00018 -0.00013 0.00048 0.00035 -3.13039 D19 -0.00519 0.00016 0.00010 -0.00017 -0.00007 -0.00526 D20 -3.13748 -0.00002 -0.00003 -0.00013 -0.00016 -3.13764 D21 3.12373 0.00024 0.00019 -0.00003 0.00016 3.12389 D22 -0.00857 0.00005 0.00006 0.00002 0.00008 -0.00849 D23 -0.02963 0.00024 0.00024 -0.00004 0.00020 -0.02944 D24 3.10964 0.00016 0.00019 -0.00012 0.00008 3.10971 D25 3.12474 0.00017 0.00016 -0.00019 -0.00003 3.12470 D26 -0.01918 0.00009 0.00011 -0.00026 -0.00016 -0.01933 D27 0.01695 -0.00016 -0.00015 0.00007 -0.00008 0.01687 D28 -3.13357 0.00002 -0.00003 0.00002 0.00000 -3.13357 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.007680 0.001800 NO RMS Displacement 0.002220 0.001200 NO Predicted change in Energy=-6.438743D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.657756 0.388082 0.864780 2 6 0 0.510106 -0.309816 0.733732 3 6 0 1.514066 -0.069745 1.833489 4 6 0 2.182798 1.153643 1.959528 5 6 0 2.914163 -0.890614 3.602584 6 6 0 3.495847 0.378538 3.659888 7 7 0 3.152111 1.387958 2.851910 8 6 0 1.917589 -1.123341 2.659882 9 1 0 1.456123 -2.101361 2.557127 10 1 0 -1.343147 0.322457 0.124333 11 1 0 -0.790461 1.076079 1.590512 12 8 0 0.709954 -1.113111 -0.165031 13 1 0 1.926168 1.985695 1.304511 14 1 0 4.280770 0.592247 4.383539 15 1 0 3.245849 -1.676712 4.274306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366798 0.000000 3 C 2.421738 1.508322 0.000000 4 C 3.138997 2.538146 1.399916 0.000000 5 C 4.678594 3.787760 2.400790 2.722777 0.000000 6 C 5.006510 4.236846 2.732059 2.283881 1.397278 7 N 4.411749 3.788048 2.417700 1.338215 2.410813 8 C 3.484134 2.520493 1.398506 2.396974 1.391405 9 H 3.678295 2.725684 2.157423 3.388249 2.164432 10 H 1.011103 2.050777 3.352418 4.060923 5.629783 11 H 1.008780 2.084766 2.585110 2.997075 4.651941 12 O 2.276998 1.221883 2.393594 3.438196 4.370694 13 H 3.069592 2.756880 2.162055 1.089595 3.811880 14 H 6.067321 5.324726 3.820423 3.254609 2.162494 15 H 5.579102 4.678500 3.396911 3.807779 1.085899 6 7 8 9 10 6 C 0.000000 7 N 1.337876 0.000000 8 C 2.397196 2.804914 0.000000 9 H 3.395063 3.890838 1.086293 0.000000 10 H 5.993259 5.364916 4.376270 4.430496 0.000000 11 H 4.810542 4.151177 3.648909 4.009690 1.738703 12 O 4.961473 4.617512 3.072234 2.990578 2.521867 13 H 3.254942 2.062686 3.391638 4.300467 3.853258 14 H 1.088782 2.062259 3.390996 4.309285 7.059891 15 H 2.159643 3.379971 2.162605 2.516376 6.502141 11 12 13 14 15 11 H 0.000000 12 O 3.182095 0.000000 13 H 2.879109 3.638863 0.000000 14 H 5.809688 6.028968 4.119012 0.000000 15 H 5.574263 5.143552 4.896373 2.496231 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8721712 1.1535191 0.9992115 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.3372877445 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.75D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.001052 0.002176 -0.001654 Rot= 1.000000 -0.000123 0.000078 0.000080 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.981125273 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001402995 0.002797183 -0.001939897 2 6 -0.003261746 -0.003229342 0.003733021 3 6 0.004633224 -0.000761799 -0.004090403 4 6 -0.002759283 0.001292410 0.002261215 5 6 0.000020700 0.000001225 -0.000001269 6 6 -0.000015359 0.000037633 -0.000023963 7 7 0.000008319 -0.000037759 0.000015883 8 6 0.000007158 -0.000056968 0.000030275 9 1 -0.000002904 -0.000003558 -0.000005797 10 1 -0.000030985 -0.000017694 -0.000013629 11 1 0.000004063 0.000012965 0.000052262 12 8 0.000026486 -0.000011427 -0.000006049 13 1 -0.000002248 -0.000000036 -0.000005092 14 1 -0.000001521 -0.000003048 -0.000002672 15 1 -0.000028898 -0.000019786 -0.000003885 ------------------------------------------------------------------- Cartesian Forces: Max 0.004633224 RMS 0.001503697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003870146 RMS 0.000712065 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 59 out of 73 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= -7.38D-07 DEPred=-6.44D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.30D-02 DXMaxT set to 5.15D-01 ITU= 0 1 0 Eigenvalues --- 0.00349 0.01277 0.01709 0.01817 0.01848 Eigenvalues --- 0.02439 0.02776 0.03028 0.03538 0.03748 Eigenvalues --- 0.03908 0.11446 0.12112 0.12433 0.13537 Eigenvalues --- 0.14077 0.15663 0.18028 0.19776 0.20846 Eigenvalues --- 0.22614 0.24146 0.25665 0.29766 0.34804 Eigenvalues --- 0.35096 0.35362 0.35376 0.36127 0.42444 Eigenvalues --- 0.44480 0.44545 0.46740 0.47535 0.50163 Eigenvalues --- 0.52240 0.58782 0.896601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.10017496D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18136 -0.18136 Iteration 1 RMS(Cart)= 0.00090473 RMS(Int)= 0.00000280 Iteration 2 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000213 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58287 0.00007 -0.00005 -0.00001 -0.00005 2.58282 R2 1.91071 0.00003 -0.00001 0.00000 -0.00001 1.91070 R3 1.90632 0.00005 -0.00001 0.00001 0.00000 1.90632 R4 2.85032 -0.00002 0.00002 0.00000 0.00002 2.85033 R5 2.30902 0.00002 0.00000 0.00002 0.00002 2.30904 R6 2.64546 -0.00004 0.00003 -0.00003 0.00001 2.64546 R7 2.64279 0.00001 -0.00001 0.00007 0.00006 2.64285 R8 2.52886 0.00000 -0.00003 0.00003 -0.00001 2.52885 R9 2.05904 0.00000 0.00000 0.00000 0.00000 2.05904 R10 2.64047 0.00005 -0.00002 0.00001 -0.00001 2.64046 R11 2.62937 -0.00002 0.00001 -0.00002 -0.00001 2.62937 R12 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 R13 2.52822 0.00001 0.00004 -0.00004 -0.00001 2.52821 R14 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R15 2.05280 0.00000 0.00002 0.00000 0.00001 2.05281 A1 2.06672 0.00002 0.00006 0.00028 0.00033 2.06705 A2 2.12895 -0.00002 0.00017 0.00015 0.00031 2.12926 A3 2.07365 0.00001 0.00008 0.00031 0.00038 2.07404 A4 2.00155 0.00002 0.00001 -0.00008 -0.00007 2.00148 A5 2.14833 0.00015 -0.00006 0.00008 0.00002 2.14835 A6 2.13186 -0.00006 0.00007 0.00001 0.00008 2.13194 A7 2.12081 0.00006 -0.00012 0.00022 0.00010 2.12091 A8 2.09786 -0.00006 0.00018 -0.00027 -0.00009 2.09777 A9 2.05707 0.00016 -0.00002 0.00004 0.00002 2.05709 A10 2.16405 -0.00009 0.00000 -0.00007 -0.00007 2.16399 A11 2.09521 0.00004 0.00001 0.00002 0.00003 2.09524 A12 2.02391 0.00005 -0.00001 0.00005 0.00003 2.02395 A13 2.06903 -0.00001 -0.00001 -0.00003 -0.00004 2.06899 A14 2.10019 0.00004 -0.00002 0.00016 0.00013 2.10032 A15 2.11390 -0.00003 0.00003 -0.00012 -0.00009 2.11381 A16 2.15746 0.00004 -0.00001 0.00003 0.00002 2.15748 A17 2.10094 -0.00002 0.00001 -0.00001 0.00000 2.10094 A18 2.02475 -0.00002 0.00000 -0.00002 -0.00002 2.02473 A19 2.04510 0.00000 0.00002 0.00004 0.00005 2.04515 A20 2.07260 -0.00008 0.00003 0.00000 0.00002 2.07262 A21 2.09418 0.00003 0.00001 0.00000 0.00001 2.09419 A22 2.11641 0.00004 -0.00003 0.00000 -0.00003 2.11637 D1 3.06408 -0.00104 0.00070 0.00197 0.00267 3.06675 D2 -0.13417 0.00108 0.00104 0.00217 0.00321 -0.13096 D3 0.10282 -0.00108 -0.00129 -0.00281 -0.00410 0.09872 D4 -3.09544 0.00104 -0.00095 -0.00260 -0.00355 -3.09899 D5 -1.22173 0.00387 0.00000 0.00000 0.00000 -1.22173 D6 2.05350 0.00249 -0.00037 0.00007 -0.00030 2.05320 D7 1.97593 0.00176 -0.00033 -0.00020 -0.00053 1.97539 D8 -1.03203 0.00038 -0.00070 -0.00014 -0.00084 -1.03286 D9 -3.05168 -0.00068 -0.00038 0.00021 -0.00016 -3.05184 D10 0.08539 -0.00076 -0.00042 0.00017 -0.00025 0.08514 D11 -0.04071 0.00065 0.00000 0.00012 0.00013 -0.04059 D12 3.09635 0.00057 -0.00004 0.00008 0.00004 3.09639 D13 3.06320 0.00071 0.00032 -0.00013 0.00019 3.06340 D14 -0.07598 0.00079 0.00034 -0.00015 0.00019 -0.07578 D15 0.05045 -0.00061 -0.00003 -0.00008 -0.00011 0.05034 D16 -3.08873 -0.00053 -0.00001 -0.00010 -0.00011 -3.08884 D17 0.00684 -0.00027 0.00002 -0.00008 -0.00006 0.00678 D18 -3.13039 -0.00019 0.00006 -0.00004 0.00002 -3.13037 D19 -0.00526 0.00016 -0.00001 0.00003 0.00002 -0.00524 D20 -3.13764 -0.00002 -0.00003 0.00007 0.00004 -3.13760 D21 3.12389 0.00023 0.00003 0.00010 0.00013 3.12402 D22 -0.00849 0.00005 0.00001 0.00014 0.00015 -0.00834 D23 -0.02944 0.00025 0.00004 0.00001 0.00004 -0.02939 D24 3.10971 0.00016 0.00001 0.00003 0.00004 3.10976 D25 3.12470 0.00017 -0.00001 -0.00006 -0.00007 3.12463 D26 -0.01933 0.00009 -0.00003 -0.00004 -0.00007 -0.01940 D27 0.01687 -0.00015 -0.00002 0.00000 -0.00001 0.01686 D28 -3.13357 0.00002 0.00000 -0.00003 -0.00003 -3.13360 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003363 0.001800 NO RMS Displacement 0.000905 0.001200 YES Predicted change in Energy=-1.510330D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.657262 0.388653 0.864351 2 6 0 0.510434 -0.309473 0.733335 3 6 0 1.514406 -0.069447 1.833102 4 6 0 2.183404 1.153797 1.959146 5 6 0 2.913813 -0.890495 3.602710 6 6 0 3.495842 0.378495 3.659930 7 7 0 3.152579 1.387895 2.851731 8 6 0 1.917393 -1.123042 2.659807 9 1 0 1.455635 -2.100942 2.557131 10 1 0 -1.343873 0.321450 0.125185 11 1 0 -0.791354 1.074299 1.592050 12 8 0 0.710329 -1.112483 -0.165685 13 1 0 1.927187 1.985835 1.303949 14 1 0 4.280688 0.592092 4.383694 15 1 0 3.244956 -1.676634 4.274654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366769 0.000000 3 C 2.421668 1.508331 0.000000 4 C 3.139014 2.538229 1.399919 0.000000 5 C 4.678398 3.787761 2.400828 2.722854 0.000000 6 C 5.006360 4.236853 2.732040 2.283911 1.397272 7 N 4.411695 3.788086 2.417656 1.338211 2.410817 8 C 3.483926 2.520462 1.398536 2.397016 1.391401 9 H 3.678033 2.725619 2.157462 3.388298 2.164416 10 H 1.011096 2.050941 3.352542 4.061760 5.629376 11 H 1.008780 2.084915 2.585110 2.998378 4.650961 12 O 2.276991 1.221891 2.393661 3.438151 4.370975 13 H 3.069791 2.757033 2.162077 1.089595 3.811956 14 H 6.067167 5.324731 3.820402 3.254618 2.162486 15 H 5.578789 4.678427 3.396914 3.807862 1.085900 6 7 8 9 10 6 C 0.000000 7 N 1.337872 0.000000 8 C 2.397157 2.804875 0.000000 9 H 3.395028 3.890808 1.086301 0.000000 10 H 5.993372 5.365578 4.375697 4.429400 0.000000 11 H 4.810439 4.152077 3.647702 4.007805 1.738894 12 O 4.961595 4.617496 3.072543 2.991030 2.522005 13 H 3.254975 2.062704 3.391691 4.300532 3.854802 14 H 1.088780 2.062242 3.390963 4.309256 7.060016 15 H 2.159719 3.380027 2.162548 2.516265 6.501367 11 12 13 14 15 11 H 0.000000 12 O 3.182248 0.000000 13 H 2.881730 3.638701 0.000000 14 H 5.809596 6.029087 4.119018 0.000000 15 H 5.572773 5.143851 4.896456 2.496347 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8721054 1.1534467 0.9992594 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.3352873180 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.75D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.000753 0.000803 -0.000736 Rot= 1.000000 -0.000003 0.000053 0.000061 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.981125498 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001407033 0.002775790 -0.001920603 2 6 -0.003273171 -0.003198591 0.003712305 3 6 0.004622022 -0.000788710 -0.004068045 4 6 -0.002754406 0.001279906 0.002249830 5 6 0.000006013 -0.000001457 -0.000006322 6 6 -0.000006309 0.000036888 -0.000017703 7 7 0.000013636 -0.000030211 0.000018072 8 6 -0.000000642 -0.000041960 0.000011981 9 1 -0.000001985 0.000000677 -0.000007091 10 1 -0.000019761 -0.000008438 -0.000011356 11 1 0.000006605 0.000006801 0.000034489 12 8 0.000026269 -0.000010969 0.000006158 13 1 -0.000006969 -0.000004692 -0.000000264 14 1 -0.000001259 -0.000002534 0.000000804 15 1 -0.000017075 -0.000012500 -0.000002255 ------------------------------------------------------------------- Cartesian Forces: Max 0.004622022 RMS 0.001497617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003867233 RMS 0.000711396 Search for a local minimum. Step number 4 out of a maximum of 75 on scan point 59 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.24D-07 DEPred=-1.51D-07 R= 1.49D+00 Trust test= 1.49D+00 RLast= 6.97D-03 DXMaxT set to 5.15D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00204 0.01356 0.01718 0.01786 0.01857 Eigenvalues --- 0.02449 0.02799 0.03030 0.03534 0.03708 Eigenvalues --- 0.03868 0.11439 0.12049 0.12533 0.13414 Eigenvalues --- 0.13903 0.15663 0.16458 0.19757 0.20927 Eigenvalues --- 0.22656 0.24234 0.25679 0.29602 0.34847 Eigenvalues --- 0.35111 0.35338 0.35400 0.35571 0.42943 Eigenvalues --- 0.43595 0.44697 0.46724 0.47517 0.48713 Eigenvalues --- 0.52374 0.58720 0.895101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.07680408D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.64750 -1.90674 0.25924 Iteration 1 RMS(Cart)= 0.00108601 RMS(Int)= 0.00000418 Iteration 2 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000284 Iteration 1 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58282 0.00004 -0.00002 -0.00004 -0.00006 2.58276 R2 1.91070 0.00002 0.00000 0.00000 0.00000 1.91069 R3 1.90632 0.00003 0.00001 -0.00001 0.00001 1.90633 R4 2.85033 -0.00003 0.00000 -0.00005 -0.00005 2.85028 R5 2.30904 0.00001 0.00003 -0.00001 0.00002 2.30906 R6 2.64546 -0.00004 -0.00004 -0.00002 -0.00006 2.64541 R7 2.64285 -0.00002 0.00011 -0.00002 0.00009 2.64294 R8 2.52885 0.00000 0.00004 -0.00001 0.00003 2.52888 R9 2.05904 0.00000 0.00000 -0.00002 -0.00002 2.05902 R10 2.64046 0.00005 0.00002 0.00003 0.00004 2.64050 R11 2.62937 -0.00001 -0.00003 0.00001 -0.00003 2.62934 R12 2.05205 0.00000 0.00000 0.00000 0.00001 2.05206 R13 2.52821 0.00001 -0.00006 -0.00001 -0.00007 2.52814 R14 2.05750 0.00000 -0.00001 0.00001 0.00000 2.05750 R15 2.05281 0.00000 0.00000 0.00000 0.00000 2.05281 A1 2.06705 0.00001 0.00045 0.00011 0.00055 2.06761 A2 2.12926 -0.00002 0.00027 -0.00001 0.00024 2.12950 A3 2.07404 0.00001 0.00051 0.00005 0.00055 2.07458 A4 2.00148 0.00002 -0.00013 0.00009 -0.00004 2.00144 A5 2.14835 0.00015 0.00012 0.00006 0.00018 2.14853 A6 2.13194 -0.00007 0.00003 -0.00014 -0.00011 2.13183 A7 2.12091 0.00004 0.00034 -0.00005 0.00029 2.12121 A8 2.09777 -0.00005 -0.00041 0.00004 -0.00037 2.09740 A9 2.05709 0.00015 0.00006 -0.00002 0.00004 2.05713 A10 2.16399 -0.00008 -0.00011 0.00005 -0.00006 2.16393 A11 2.09524 0.00003 0.00003 -0.00009 -0.00006 2.09519 A12 2.02395 0.00005 0.00007 0.00004 0.00012 2.02406 A13 2.06899 0.00000 -0.00006 0.00003 -0.00003 2.06896 A14 2.10032 0.00002 0.00025 -0.00009 0.00017 2.10049 A15 2.11381 -0.00002 -0.00020 0.00006 -0.00014 2.11367 A16 2.15748 0.00003 0.00004 -0.00003 0.00001 2.15749 A17 2.10094 -0.00002 -0.00002 0.00000 -0.00001 2.10093 A18 2.02473 -0.00002 -0.00003 0.00003 0.00000 2.02473 A19 2.04515 0.00000 0.00007 -0.00002 0.00005 2.04520 A20 2.07262 -0.00008 0.00000 -0.00001 -0.00001 2.07260 A21 2.09419 0.00003 0.00001 -0.00005 -0.00004 2.09415 A22 2.11637 0.00004 -0.00001 0.00006 0.00005 2.11643 D1 3.06675 -0.00105 0.00339 0.00024 0.00364 3.07039 D2 -0.13096 0.00107 0.00381 0.00032 0.00412 -0.12684 D3 0.09872 -0.00107 -0.00491 -0.00075 -0.00566 0.09306 D4 -3.09899 0.00105 -0.00449 -0.00068 -0.00517 -3.10417 D5 -1.22173 0.00387 0.00000 0.00000 0.00000 -1.22173 D6 2.05320 0.00249 0.00003 0.00029 0.00032 2.05351 D7 1.97539 0.00176 -0.00041 -0.00007 -0.00048 1.97491 D8 -1.03286 0.00039 -0.00038 0.00021 -0.00017 -1.03303 D9 -3.05184 -0.00068 0.00027 0.00013 0.00040 -3.05143 D10 0.08514 -0.00076 0.00019 0.00021 0.00040 0.08554 D11 -0.04059 0.00065 0.00020 -0.00014 0.00006 -0.04052 D12 3.09639 0.00057 0.00013 -0.00006 0.00006 3.09646 D13 3.06340 0.00071 -0.00014 -0.00010 -0.00024 3.06315 D14 -0.07578 0.00079 -0.00017 -0.00001 -0.00018 -0.07596 D15 0.05034 -0.00061 -0.00014 0.00018 0.00004 0.05039 D16 -3.08884 -0.00053 -0.00016 0.00027 0.00010 -3.08873 D17 0.00678 -0.00027 -0.00013 0.00003 -0.00010 0.00668 D18 -3.13037 -0.00019 -0.00006 -0.00004 -0.00010 -3.13047 D19 -0.00524 0.00016 0.00005 0.00002 0.00007 -0.00517 D20 -3.13760 -0.00002 0.00011 0.00002 0.00013 -3.13747 D21 3.12402 0.00023 0.00018 -0.00005 0.00013 3.12415 D22 -0.00834 0.00005 0.00023 -0.00005 0.00019 -0.00815 D23 -0.02939 0.00025 0.00002 -0.00012 -0.00010 -0.02949 D24 3.10976 0.00016 0.00005 -0.00022 -0.00016 3.10959 D25 3.12463 0.00017 -0.00011 -0.00006 -0.00016 3.12447 D26 -0.01940 0.00009 -0.00008 -0.00015 -0.00023 -0.01963 D27 0.01686 -0.00015 0.00000 0.00003 0.00003 0.01689 D28 -3.13360 0.00002 -0.00005 0.00003 -0.00002 -3.13362 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004124 0.001800 NO RMS Displacement 0.001087 0.001200 YES Predicted change in Energy=-1.406930D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.656631 0.389506 0.863421 2 6 0 0.510849 -0.309028 0.733010 3 6 0 1.514563 -0.068788 1.832930 4 6 0 2.184064 1.154153 1.958922 5 6 0 2.913394 -0.890371 3.602770 6 6 0 3.496026 0.378373 3.659874 7 7 0 3.153317 1.387816 2.851559 8 6 0 1.917003 -1.122551 2.659767 9 1 0 1.454851 -2.100254 2.557011 10 1 0 -1.344766 0.319998 0.125889 11 1 0 -0.792651 1.072117 1.593618 12 8 0 0.711100 -1.112188 -0.165812 13 1 0 1.928181 1.986220 1.303650 14 1 0 4.280959 0.591660 4.383637 15 1 0 3.243918 -1.676664 4.274842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366735 0.000000 3 C 2.421584 1.508305 0.000000 4 C 3.139165 2.538387 1.399889 0.000000 5 C 4.678375 3.787573 2.400845 2.722909 0.000000 6 C 5.006480 4.236785 2.732009 2.283926 1.397295 7 N 4.411919 3.788162 2.417605 1.338227 2.410812 8 C 3.483787 2.520215 1.398583 2.397058 1.391387 9 H 3.677705 2.725182 2.157479 3.388308 2.164434 10 H 1.011095 2.051238 3.352746 4.063061 5.628998 11 H 1.008785 2.085022 2.584989 3.000168 4.650033 12 O 2.277080 1.221903 2.393576 3.438084 4.370527 13 H 3.069943 2.757285 2.162007 1.089584 3.812003 14 H 6.067338 5.324665 3.820372 3.254629 2.162500 15 H 5.578632 4.678106 3.396891 3.807926 1.085903 6 7 8 9 10 6 C 0.000000 7 N 1.337833 0.000000 8 C 2.397145 2.804853 0.000000 9 H 3.395040 3.890781 1.086300 0.000000 10 H 5.993808 5.366774 4.375000 4.427848 0.000000 11 H 4.810764 4.153642 3.646294 4.005412 1.739178 12 O 4.961196 4.617247 3.072166 2.990519 2.522466 13 H 3.255012 2.062782 3.391701 4.300491 3.856890 14 H 1.088781 2.062208 3.390950 4.309275 7.060525 15 H 2.159843 3.380086 2.162455 2.516173 6.500499 11 12 13 14 15 11 H 0.000000 12 O 3.182459 0.000000 13 H 2.884890 3.638782 0.000000 14 H 5.810040 6.028639 4.119064 0.000000 15 H 5.571234 5.143268 4.896516 2.496515 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8719857 1.1534597 0.9993282 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.3372026496 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.75D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.001043 0.000809 -0.000800 Rot= 1.000000 0.000039 0.000073 0.000097 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.981125658 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001425254 0.002747427 -0.001905467 2 6 -0.003303434 -0.003167937 0.003707778 3 6 0.004638991 -0.000857747 -0.004050699 4 6 -0.002758538 0.001281023 0.002245107 5 6 -0.000007524 -0.000008058 -0.000004791 6 6 0.000001440 0.000004303 0.000000630 7 7 0.000000662 -0.000002005 0.000002785 8 6 0.000000521 -0.000000540 0.000000714 9 1 -0.000000263 -0.000001432 -0.000002298 10 1 0.000000516 0.000002427 -0.000002464 11 1 0.000001623 0.000000530 0.000001824 12 8 0.000003197 0.000004560 0.000001772 13 1 -0.000000437 0.000000914 0.000001877 14 1 -0.000002158 -0.000002754 0.000002952 15 1 0.000000149 -0.000000709 0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.004638991 RMS 0.001497124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003876143 RMS 0.000712893 Search for a local minimum. Step number 5 out of a maximum of 75 on scan point 59 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.60D-07 DEPred=-1.41D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 9.54D-03 DXMaxT set to 5.15D-01 ITU= 0 0 0 1 0 Eigenvalues --- 0.00201 0.01242 0.01712 0.01797 0.01859 Eigenvalues --- 0.02453 0.02804 0.03031 0.03533 0.03737 Eigenvalues --- 0.03873 0.11430 0.12018 0.12478 0.13370 Eigenvalues --- 0.13840 0.15441 0.15674 0.19764 0.20782 Eigenvalues --- 0.22659 0.24205 0.25675 0.29366 0.34542 Eigenvalues --- 0.34910 0.35123 0.35369 0.35474 0.42633 Eigenvalues --- 0.43536 0.44628 0.46596 0.47490 0.48523 Eigenvalues --- 0.52244 0.58605 0.895391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.04495295D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08386 -0.13432 0.04245 0.00801 Iteration 1 RMS(Cart)= 0.00004903 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58276 0.00001 0.00000 0.00001 0.00001 2.58276 R2 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 R3 1.90633 0.00000 0.00000 0.00000 0.00000 1.90633 R4 2.85028 0.00000 -0.00001 0.00000 -0.00001 2.85028 R5 2.30906 0.00000 0.00000 -0.00001 0.00000 2.30906 R6 2.64541 -0.00003 -0.00001 0.00000 0.00000 2.64540 R7 2.64294 -0.00003 0.00001 0.00000 0.00001 2.64295 R8 2.52888 0.00000 0.00000 0.00000 0.00000 2.52888 R9 2.05902 0.00000 0.00000 0.00000 0.00000 2.05902 R10 2.64050 0.00004 0.00001 0.00001 0.00001 2.64052 R11 2.62934 0.00000 0.00000 -0.00001 -0.00001 2.62933 R12 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 R13 2.52814 0.00003 -0.00001 0.00000 -0.00001 2.52813 R14 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R15 2.05281 0.00000 0.00000 0.00000 0.00000 2.05281 A1 2.06761 0.00000 0.00003 0.00001 0.00003 2.06764 A2 2.12950 0.00000 0.00000 -0.00001 -0.00001 2.12949 A3 2.07458 0.00000 0.00002 0.00000 0.00002 2.07461 A4 2.00144 0.00003 0.00000 -0.00001 -0.00001 2.00143 A5 2.14853 0.00012 0.00002 0.00000 0.00002 2.14855 A6 2.13183 -0.00004 -0.00002 0.00001 -0.00001 2.13182 A7 2.12121 0.00001 0.00002 0.00001 0.00004 2.12124 A8 2.09740 0.00000 -0.00003 -0.00001 -0.00004 2.09736 A9 2.05713 0.00015 0.00000 0.00000 0.00000 2.05713 A10 2.16393 -0.00007 0.00000 0.00000 0.00000 2.16393 A11 2.09519 0.00003 -0.00001 0.00000 -0.00001 2.09518 A12 2.02406 0.00004 0.00001 0.00000 0.00000 2.02407 A13 2.06896 0.00000 0.00000 0.00000 0.00000 2.06896 A14 2.10049 0.00000 0.00001 -0.00002 -0.00002 2.10047 A15 2.11367 0.00000 -0.00001 0.00002 0.00002 2.11369 A16 2.15749 0.00003 0.00000 0.00000 0.00000 2.15749 A17 2.10093 -0.00002 0.00000 -0.00001 -0.00001 2.10092 A18 2.02473 -0.00001 0.00000 0.00001 0.00001 2.02474 A19 2.04520 -0.00001 0.00000 0.00000 0.00000 2.04520 A20 2.07260 -0.00007 0.00000 0.00000 0.00000 2.07260 A21 2.09415 0.00004 0.00000 0.00001 0.00000 2.09415 A22 2.11643 0.00004 0.00001 -0.00001 0.00000 2.11643 D1 3.07039 -0.00106 0.00014 -0.00004 0.00010 3.07049 D2 -0.12684 0.00106 0.00014 -0.00001 0.00013 -0.12671 D3 0.09306 -0.00106 -0.00021 -0.00004 -0.00025 0.09281 D4 -3.10417 0.00106 -0.00021 -0.00001 -0.00022 -3.10439 D5 -1.22173 0.00388 0.00000 0.00000 0.00000 -1.22173 D6 2.05351 0.00250 0.00006 0.00001 0.00007 2.05358 D7 1.97491 0.00177 0.00000 -0.00003 -0.00003 1.97488 D8 -1.03303 0.00039 0.00006 -0.00002 0.00004 -1.03299 D9 -3.05143 -0.00069 0.00006 0.00001 0.00007 -3.05136 D10 0.08554 -0.00076 0.00006 0.00000 0.00007 0.08561 D11 -0.04052 0.00065 0.00000 0.00000 0.00000 -0.04052 D12 3.09646 0.00058 0.00001 0.00000 0.00000 3.09646 D13 3.06315 0.00071 -0.00004 -0.00001 -0.00006 3.06309 D14 -0.07596 0.00079 -0.00004 0.00000 -0.00004 -0.07601 D15 0.05039 -0.00061 0.00001 -0.00001 0.00000 0.05039 D16 -3.08873 -0.00053 0.00001 0.00000 0.00002 -3.08872 D17 0.00668 -0.00027 -0.00001 0.00000 0.00000 0.00667 D18 -3.13047 -0.00019 -0.00001 0.00001 0.00000 -3.13048 D19 -0.00517 0.00016 0.00001 0.00000 0.00000 -0.00517 D20 -3.13747 -0.00002 0.00001 -0.00001 0.00000 -3.13747 D21 3.12415 0.00023 0.00000 -0.00001 0.00000 3.12415 D22 -0.00815 0.00004 0.00001 -0.00002 -0.00001 -0.00816 D23 -0.02949 0.00025 -0.00001 0.00001 0.00000 -0.02950 D24 3.10959 0.00016 -0.00002 0.00000 -0.00002 3.10957 D25 3.12447 0.00018 -0.00001 0.00001 0.00000 3.12447 D26 -0.01963 0.00009 -0.00001 0.00000 -0.00001 -0.01964 D27 0.01689 -0.00015 0.00000 0.00000 0.00000 0.01689 D28 -3.13362 0.00002 0.00000 0.00001 0.00001 -3.13362 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000161 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-4.787676D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3667 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0111 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0088 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5083 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2219 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3999 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3986 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3382 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0896 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3973 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3914 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3378 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0863 -DE/DX = 0.0 ! ! A1 A(2,1,10) 118.4652 -DE/DX = 0.0 ! ! A2 A(2,1,11) 122.0113 -DE/DX = 0.0 ! ! A3 A(10,1,11) 118.8649 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.6739 -DE/DX = 0.0 ! ! A5 A(1,2,12) 123.1016 -DE/DX = 0.0001 ! ! A6 A(3,2,12) 122.1448 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.5361 -DE/DX = 0.0 ! ! A8 A(2,3,8) 120.1723 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.8649 -DE/DX = 0.0001 ! ! A10 A(3,4,7) 123.9839 -DE/DX = -0.0001 ! ! A11 A(3,4,13) 120.0454 -DE/DX = 0.0 ! ! A12 A(7,4,13) 115.9702 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.5428 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.349 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.1044 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.6151 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.3743 -DE/DX = 0.0 ! ! A18 A(7,6,14) 116.0086 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.1813 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.7515 -DE/DX = -0.0001 ! ! A21 A(3,8,9) 119.986 -DE/DX = 0.0 ! ! A22 A(5,8,9) 121.2624 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 175.9205 -DE/DX = -0.0011 ! ! D2 D(10,1,2,12) -7.2672 -DE/DX = 0.0011 ! ! D3 D(11,1,2,3) 5.3321 -DE/DX = -0.0011 ! ! D4 D(11,1,2,12) -177.8557 -DE/DX = 0.0011 ! ! D5 D(1,2,3,4) -69.9998 -DE/DX = 0.0039 ! ! D6 D(1,2,3,8) 117.6577 -DE/DX = 0.0025 ! ! D7 D(12,2,3,4) 113.154 -DE/DX = 0.0018 ! ! D8 D(12,2,3,8) -59.1884 -DE/DX = 0.0004 ! ! D9 D(2,3,4,7) -174.8343 -DE/DX = -0.0007 ! ! D10 D(2,3,4,13) 4.9013 -DE/DX = -0.0008 ! ! D11 D(8,3,4,7) -2.3217 -DE/DX = 0.0007 ! ! D12 D(8,3,4,13) 177.4139 -DE/DX = 0.0006 ! ! D13 D(2,3,8,5) 175.5058 -DE/DX = 0.0007 ! ! D14 D(2,3,8,9) -4.3524 -DE/DX = 0.0008 ! ! D15 D(4,3,8,5) 2.8869 -DE/DX = -0.0006 ! ! D16 D(4,3,8,9) -176.9714 -DE/DX = -0.0005 ! ! D17 D(3,4,7,6) 0.3825 -DE/DX = -0.0003 ! ! D18 D(13,4,7,6) -179.3629 -DE/DX = -0.0002 ! ! D19 D(8,5,6,7) -0.2962 -DE/DX = 0.0002 ! ! D20 D(8,5,6,14) -179.7639 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) 179.0006 -DE/DX = 0.0002 ! ! D22 D(15,5,6,14) -0.4671 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) -1.6898 -DE/DX = 0.0002 ! ! D24 D(6,5,8,9) 178.1665 -DE/DX = 0.0002 ! ! D25 D(15,5,8,3) 179.0189 -DE/DX = 0.0002 ! ! D26 D(15,5,8,9) -1.1247 -DE/DX = 0.0001 ! ! D27 D(5,6,7,4) 0.9676 -DE/DX = -0.0002 ! ! D28 D(14,6,7,4) -179.5435 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01427505 RMS(Int)= 0.00799357 Iteration 2 RMS(Cart)= 0.00017661 RMS(Int)= 0.00799282 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00799282 Iteration 1 RMS(Cart)= 0.00776720 RMS(Int)= 0.00435985 Iteration 2 RMS(Cart)= 0.00423251 RMS(Int)= 0.00487032 Iteration 3 RMS(Cart)= 0.00230788 RMS(Int)= 0.00550131 Iteration 4 RMS(Cart)= 0.00125884 RMS(Int)= 0.00591761 Iteration 5 RMS(Cart)= 0.00068675 RMS(Int)= 0.00616150 Iteration 6 RMS(Cart)= 0.00037469 RMS(Int)= 0.00629893 Iteration 7 RMS(Cart)= 0.00020444 RMS(Int)= 0.00637511 Iteration 8 RMS(Cart)= 0.00011155 RMS(Int)= 0.00641702 Iteration 9 RMS(Cart)= 0.00006086 RMS(Int)= 0.00643999 Iteration 10 RMS(Cart)= 0.00003321 RMS(Int)= 0.00645255 Iteration 11 RMS(Cart)= 0.00001812 RMS(Int)= 0.00645941 Iteration 12 RMS(Cart)= 0.00000989 RMS(Int)= 0.00646316 Iteration 13 RMS(Cart)= 0.00000540 RMS(Int)= 0.00646521 Iteration 14 RMS(Cart)= 0.00000294 RMS(Int)= 0.00646632 Iteration 15 RMS(Cart)= 0.00000161 RMS(Int)= 0.00646693 Iteration 16 RMS(Cart)= 0.00000088 RMS(Int)= 0.00646727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.640908 0.415734 0.853016 2 6 0 0.497312 -0.333758 0.747903 3 6 0 1.515819 -0.088409 1.833011 4 6 0 2.159155 1.147281 1.967343 5 6 0 2.926052 -0.894490 3.599185 6 6 0 3.490062 0.382925 3.658968 7 7 0 3.127577 1.391777 2.857982 8 6 0 1.930319 -1.138170 2.658388 9 1 0 1.479619 -2.121179 2.555304 10 1 0 -1.325579 0.358948 0.111172 11 1 0 -0.754042 1.119114 1.567308 12 8 0 0.682430 -1.146993 -0.145099 13 1 0 1.883490 1.979741 1.320617 14 1 0 4.273596 0.605218 4.381541 15 1 0 3.269276 -1.677738 4.268453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366870 0.000000 3 C 2.421988 1.508315 0.000000 4 C 3.101168 2.538155 1.399591 0.000000 5 C 4.688426 3.787216 2.399560 2.723943 0.000000 6 C 4.993932 4.236093 2.730184 2.284108 1.397666 7 N 4.378817 3.787902 2.416460 1.338230 2.411849 8 C 3.505025 2.520027 1.398233 2.398582 1.391389 9 H 3.718918 2.725160 2.157585 3.389734 2.164860 10 H 1.011104 2.051390 3.352373 4.026190 5.640364 11 H 1.008839 2.085222 2.584760 2.940670 4.661139 12 O 2.278064 1.221914 2.393337 3.450626 4.372329 13 H 3.006219 2.757130 2.162169 1.089604 3.813137 14 H 6.052995 5.324032 3.818567 3.254696 2.162656 15 H 5.597980 4.678070 3.395873 3.808964 1.085910 6 7 8 9 10 6 C 0.000000 7 N 1.338192 0.000000 8 C 2.397434 2.806047 0.000000 9 H 3.395658 3.892075 1.086307 0.000000 10 H 5.981457 5.333133 4.396651 4.471459 0.000000 11 H 4.788469 4.099653 3.673089 4.057694 1.739207 12 O 4.969343 4.630615 3.068688 2.979384 2.523020 13 H 3.255577 2.063237 3.393110 4.301757 3.793132 14 H 1.088784 2.062345 3.391107 4.309836 7.046095 15 H 2.160220 3.381040 2.162464 2.516822 6.522558 11 12 13 14 15 11 H 0.000000 12 O 3.182928 0.000000 13 H 2.785339 3.656137 0.000000 14 H 5.784560 6.037979 4.119609 0.000000 15 H 5.595146 5.143239 4.897683 2.496665 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8671972 1.1603767 0.9955289 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.4239150548 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.74D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.015794 -0.023156 0.010799 Rot= 0.999998 0.001659 -0.000751 0.000125 Ang= 0.21 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.981725292 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000920667 0.001579631 -0.001204494 2 6 0.000159575 0.001567844 0.000290793 3 6 0.001185771 -0.001638853 -0.002341966 4 6 -0.002072420 0.000916952 0.002137740 5 6 0.000168897 0.000116781 -0.000079253 6 6 -0.000168010 0.000018733 -0.000024743 7 7 0.000075029 -0.000219156 0.000146407 8 6 0.001029025 0.000018226 -0.000253942 9 1 0.000009492 0.000070658 -0.000108463 10 1 0.000091163 -0.000027879 0.000032023 11 1 -0.000213102 -0.000379673 0.000162256 12 8 -0.001327800 -0.001990989 0.001307113 13 1 0.000134727 -0.000077130 -0.000090235 14 1 0.000008882 -0.000009790 -0.000032263 15 1 -0.000001895 0.000054645 0.000059025 ------------------------------------------------------------------- Cartesian Forces: Max 0.002341966 RMS 0.000889932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002667852 RMS 0.000580943 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 60 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00201 0.01238 0.01712 0.01797 0.01859 Eigenvalues --- 0.02452 0.02804 0.03031 0.03533 0.03733 Eigenvalues --- 0.03869 0.11429 0.12018 0.12480 0.13378 Eigenvalues --- 0.13840 0.15463 0.15678 0.19783 0.20796 Eigenvalues --- 0.22659 0.24230 0.25671 0.29368 0.34551 Eigenvalues --- 0.34910 0.35122 0.35369 0.35473 0.42630 Eigenvalues --- 0.43537 0.44635 0.46600 0.47491 0.48523 Eigenvalues --- 0.52252 0.58606 0.895401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.37436367D-04 EMin= 2.01337878D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02095245 RMS(Int)= 0.00041034 Iteration 2 RMS(Cart)= 0.00049991 RMS(Int)= 0.00009411 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00009411 Iteration 1 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58301 -0.00010 0.00000 -0.00029 -0.00029 2.58272 R2 1.91071 -0.00008 0.00000 -0.00030 -0.00030 1.91041 R3 1.90643 -0.00013 0.00000 -0.00029 -0.00029 1.90614 R4 2.85030 -0.00029 0.00000 -0.00239 -0.00239 2.84791 R5 2.30908 0.00017 0.00000 0.00061 0.00061 2.30970 R6 2.64484 0.00011 0.00000 0.00038 0.00040 2.64524 R7 2.64228 0.00014 0.00000 0.00098 0.00100 2.64328 R8 2.52889 0.00004 0.00000 0.00023 0.00023 2.52912 R9 2.05905 -0.00004 0.00000 0.00002 0.00002 2.05907 R10 2.64121 -0.00028 0.00000 -0.00004 -0.00006 2.64114 R11 2.62934 0.00007 0.00000 -0.00063 -0.00063 2.62871 R12 2.05207 0.00000 0.00000 -0.00002 -0.00002 2.05206 R13 2.52882 -0.00030 0.00000 -0.00093 -0.00095 2.52787 R14 2.05750 -0.00002 0.00000 0.00003 0.00003 2.05753 R15 2.05282 -0.00006 0.00000 -0.00026 -0.00026 2.05256 A1 2.06765 -0.00009 0.00000 0.00078 0.00068 2.06833 A2 2.12956 0.00013 0.00000 0.00179 0.00169 2.13124 A3 2.07453 0.00002 0.00000 0.00108 0.00098 2.07552 A4 2.00181 0.00003 0.00000 0.00191 0.00155 2.00336 A5 2.14992 -0.00028 0.00000 -0.00108 -0.00144 2.14849 A6 2.13143 0.00025 0.00000 -0.00117 -0.00153 2.12990 A7 2.12123 0.00006 0.00000 0.00441 0.00417 2.12540 A8 2.09755 0.00043 0.00000 -0.00488 -0.00508 2.09246 A9 2.06001 -0.00044 0.00000 -0.00275 -0.00290 2.05711 A10 2.16255 0.00016 0.00000 0.00152 0.00155 2.16410 A11 2.09587 -0.00008 0.00000 -0.00068 -0.00069 2.09517 A12 2.02475 -0.00008 0.00000 -0.00084 -0.00086 2.02389 A13 2.06892 0.00002 0.00000 0.00004 0.00002 2.06894 A14 2.10055 -0.00007 0.00000 -0.00042 -0.00041 2.10013 A15 2.11367 0.00005 0.00000 0.00036 0.00036 2.11403 A16 2.15810 -0.00005 0.00000 -0.00035 -0.00038 2.15772 A17 2.10063 0.00003 0.00000 0.00005 0.00006 2.10069 A18 2.02445 0.00002 0.00000 0.00028 0.00029 2.02473 A19 2.04502 0.00011 0.00000 -0.00022 -0.00024 2.04478 A20 2.07122 0.00021 0.00000 0.00119 0.00120 2.07242 A21 2.09483 -0.00021 0.00000 -0.00259 -0.00260 2.09223 A22 2.11713 -0.00001 0.00000 0.00141 0.00140 2.11853 D1 3.04650 0.00015 0.00000 0.02816 0.02816 3.07467 D2 -0.10273 -0.00015 0.00000 -0.02089 -0.02087 -0.12360 D3 0.06884 -0.00021 0.00000 0.00213 0.00212 0.07096 D4 -3.08040 -0.00051 0.00000 -0.04692 -0.04692 -3.12732 D5 -1.13447 0.00236 0.00000 0.00000 0.00000 -1.13447 D6 2.10976 0.00166 0.00000 0.03762 0.03763 2.14740 D7 2.01468 0.00267 0.00000 0.04847 0.04846 2.06314 D8 -1.02428 0.00197 0.00000 0.08609 0.08609 -0.93818 D9 -3.06695 -0.00040 0.00000 0.01855 0.01862 -3.04832 D10 0.06839 -0.00054 0.00000 0.01849 0.01855 0.08693 D11 -0.02586 0.00033 0.00000 -0.01842 -0.01841 -0.04428 D12 3.10947 0.00020 0.00000 -0.01848 -0.01849 3.09098 D13 3.07906 0.00039 0.00000 -0.01669 -0.01659 3.06248 D14 -0.05820 0.00045 0.00000 -0.01820 -0.01812 -0.07631 D15 0.03656 -0.00031 0.00000 0.01920 0.01917 0.05574 D16 -3.10070 -0.00025 0.00000 0.01769 0.01764 -3.08305 D17 0.00071 -0.00015 0.00000 0.00578 0.00581 0.00652 D18 -3.13486 -0.00002 0.00000 0.00584 0.00588 -3.12898 D19 -0.00165 0.00004 0.00000 -0.00422 -0.00424 -0.00588 D20 -3.13802 0.00000 0.00000 0.00091 0.00090 -3.13712 D21 3.12923 0.00011 0.00000 -0.00702 -0.00702 3.12220 D22 -0.00715 0.00006 0.00000 -0.00189 -0.00189 -0.00903 D23 -0.02397 0.00013 0.00000 -0.00885 -0.00884 -0.03280 D24 3.11324 0.00008 0.00000 -0.00732 -0.00729 3.10594 D25 3.12843 0.00007 0.00000 -0.00601 -0.00602 3.12241 D26 -0.01755 0.00001 0.00000 -0.00449 -0.00448 -0.02203 D27 0.01346 -0.00004 0.00000 0.00589 0.00589 0.01935 D28 -3.13314 0.00001 0.00000 0.00096 0.00095 -3.13218 Item Value Threshold Converged? Maximum Force 0.001729 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.083509 0.001800 NO RMS Displacement 0.020860 0.001200 NO Predicted change in Energy=-1.718083D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.638809 0.426857 0.835153 2 6 0 0.497320 -0.328325 0.752564 3 6 0 1.503513 -0.077484 1.846114 4 6 0 2.154573 1.154401 1.980371 5 6 0 2.931568 -0.897341 3.592910 6 6 0 3.492793 0.380831 3.661342 7 7 0 3.127668 1.393706 2.867502 8 6 0 1.932735 -1.135279 2.654428 9 1 0 1.487802 -2.119400 2.539087 10 1 0 -1.325941 0.346924 0.097947 11 1 0 -0.758837 1.139722 1.538616 12 8 0 0.667796 -1.186457 -0.100908 13 1 0 1.881078 1.989117 1.335615 14 1 0 4.279407 0.598619 4.381961 15 1 0 3.281510 -1.685890 4.252389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366715 0.000000 3 C 2.421972 1.507049 0.000000 4 C 3.105452 2.540172 1.399802 0.000000 5 C 4.701735 3.783769 2.400584 2.722801 0.000000 6 C 5.005956 4.235180 2.731728 2.283617 1.397633 7 N 4.387663 3.789074 2.417750 1.338350 2.411133 8 C 3.516087 2.515686 1.398761 2.397124 1.391054 9 H 3.729516 2.716739 2.156358 3.387406 2.165279 10 H 1.010946 2.051528 3.352912 4.038505 5.647065 11 H 1.008684 2.085898 2.587349 2.946748 4.689226 12 O 2.277325 1.222239 2.391472 3.467254 4.341952 13 H 3.006818 2.761390 2.161945 1.089615 3.811896 14 H 6.066152 5.323150 3.820108 3.254450 2.162676 15 H 5.613386 4.673700 3.396823 3.807796 1.085902 6 7 8 9 10 6 C 0.000000 7 N 1.337689 0.000000 8 C 2.397133 2.805179 0.000000 9 H 3.395673 3.890877 1.086168 0.000000 10 H 5.993257 5.347973 4.399033 4.467557 0.000000 11 H 4.812300 4.115260 3.696651 4.082916 1.739443 12 O 4.958984 4.638930 3.032254 2.917596 2.523052 13 H 3.254722 2.062809 3.391724 4.299177 3.809671 14 H 1.088800 2.062099 3.390818 4.310089 7.059465 15 H 2.159934 3.380161 2.162371 2.518079 6.528425 11 12 13 14 15 11 H 0.000000 12 O 3.183462 0.000000 13 H 2.780617 3.690518 0.000000 14 H 5.810448 6.027134 4.118943 0.000000 15 H 5.627882 5.102170 4.896373 2.496311 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8714847 1.1646970 0.9919996 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.4961166266 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.75D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.006315 -0.013716 0.013244 Rot= 0.999995 0.002672 -0.000390 0.001397 Ang= 0.35 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.981892281 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001640241 0.002762950 -0.002193463 2 6 -0.003606428 -0.003113116 0.004234643 3 6 0.004985403 -0.001003764 -0.004475531 4 6 -0.002930458 0.001309831 0.002443105 5 6 0.000031667 0.000017526 0.000027937 6 6 -0.000019047 -0.000096027 0.000028873 7 7 -0.000060664 0.000058328 -0.000028433 8 6 0.000066299 0.000046680 0.000094932 9 1 -0.000004346 0.000005397 -0.000008500 10 1 0.000004217 -0.000016661 0.000015986 11 1 -0.000029133 -0.000002652 -0.000003828 12 8 -0.000108707 0.000011020 -0.000101850 13 1 0.000036415 0.000026270 -0.000017668 14 1 0.000000048 -0.000000315 -0.000011733 15 1 -0.000005507 -0.000005468 -0.000004470 ------------------------------------------------------------------- Cartesian Forces: Max 0.004985403 RMS 0.001619274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004104317 RMS 0.000756131 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 60 out of 73 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= -1.67D-04 DEPred=-1.72D-04 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 8.6621D-01 3.9930D-01 Trust test= 9.72D-01 RLast= 1.33D-01 DXMaxT set to 5.15D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00201 0.01308 0.01709 0.01796 0.01859 Eigenvalues --- 0.02450 0.02800 0.03029 0.03533 0.03726 Eigenvalues --- 0.03874 0.11428 0.12016 0.12472 0.13365 Eigenvalues --- 0.13840 0.15393 0.15673 0.19767 0.20744 Eigenvalues --- 0.22662 0.24202 0.25675 0.29368 0.34543 Eigenvalues --- 0.34910 0.35123 0.35369 0.35473 0.42620 Eigenvalues --- 0.43534 0.44625 0.46588 0.47490 0.48522 Eigenvalues --- 0.52251 0.58607 0.895361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.10875903D-06 EMin= 2.00959424D-03 Quartic linear search produced a step of -0.01623. Iteration 1 RMS(Cart)= 0.00228385 RMS(Int)= 0.00000858 Iteration 2 RMS(Cart)= 0.00000689 RMS(Int)= 0.00000458 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000458 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58272 0.00004 0.00000 -0.00002 -0.00001 2.58270 R2 1.91041 -0.00001 0.00000 -0.00008 -0.00008 1.91034 R3 1.90614 0.00000 0.00000 -0.00007 -0.00007 1.90607 R4 2.84791 0.00005 0.00004 -0.00003 0.00001 2.84792 R5 2.30970 0.00005 -0.00001 0.00005 0.00004 2.30974 R6 2.64524 0.00002 -0.00001 0.00020 0.00020 2.64544 R7 2.64328 0.00002 -0.00002 0.00001 0.00000 2.64327 R8 2.52912 -0.00003 0.00000 -0.00009 -0.00010 2.52902 R9 2.05907 0.00002 0.00000 0.00003 0.00003 2.05911 R10 2.64114 -0.00002 0.00000 -0.00014 -0.00014 2.64101 R11 2.62871 0.00000 0.00001 0.00001 0.00002 2.62873 R12 2.05206 0.00000 0.00000 -0.00001 -0.00001 2.05205 R13 2.52787 0.00009 0.00002 0.00012 0.00014 2.52800 R14 2.05753 -0.00001 0.00000 -0.00002 -0.00003 2.05751 R15 2.05256 0.00000 0.00000 0.00001 0.00002 2.05258 A1 2.06833 -0.00002 -0.00001 0.00017 0.00014 2.06847 A2 2.13124 0.00004 -0.00003 0.00086 0.00081 2.13206 A3 2.07552 -0.00001 -0.00002 0.00048 0.00044 2.07596 A4 2.00336 0.00003 -0.00003 -0.00032 -0.00034 2.00302 A5 2.14849 -0.00004 0.00002 -0.00055 -0.00052 2.14797 A6 2.12990 0.00012 0.00002 0.00089 0.00092 2.13082 A7 2.12540 -0.00007 -0.00007 -0.00036 -0.00042 2.12498 A8 2.09246 0.00014 0.00008 0.00074 0.00083 2.09329 A9 2.05711 0.00011 0.00005 -0.00021 -0.00016 2.05695 A10 2.16410 -0.00007 -0.00003 0.00005 0.00002 2.16413 A11 2.09517 0.00006 0.00001 0.00005 0.00006 2.09523 A12 2.02389 0.00000 0.00001 -0.00010 -0.00008 2.02381 A13 2.06894 -0.00002 0.00000 -0.00006 -0.00006 2.06888 A14 2.10013 0.00002 0.00001 0.00005 0.00006 2.10019 A15 2.11403 0.00000 -0.00001 0.00001 0.00001 2.11404 A16 2.15772 0.00004 0.00001 0.00000 0.00001 2.15772 A17 2.10069 -0.00001 0.00000 0.00007 0.00007 2.10076 A18 2.02473 -0.00003 0.00000 -0.00007 -0.00008 2.02466 A19 2.04478 0.00000 0.00000 0.00003 0.00004 2.04482 A20 2.07242 -0.00003 -0.00002 0.00020 0.00018 2.07260 A21 2.09223 0.00001 0.00004 -0.00013 -0.00009 2.09214 A22 2.11853 0.00002 -0.00002 -0.00007 -0.00009 2.11844 D1 3.07467 -0.00111 -0.00046 0.00521 0.00475 3.07942 D2 -0.12360 0.00115 0.00034 0.00576 0.00610 -0.11750 D3 0.07096 -0.00114 -0.00003 -0.00759 -0.00763 0.06333 D4 -3.12732 0.00112 0.00076 -0.00704 -0.00628 -3.13360 D5 -1.13447 0.00410 0.00000 0.00000 0.00000 -1.13447 D6 2.14740 0.00261 -0.00061 -0.00147 -0.00208 2.14532 D7 2.06314 0.00188 -0.00079 -0.00050 -0.00128 2.06185 D8 -0.93818 0.00039 -0.00140 -0.00196 -0.00336 -0.94154 D9 -3.04832 -0.00078 -0.00030 -0.00168 -0.00199 -3.05031 D10 0.08693 -0.00086 -0.00030 -0.00184 -0.00214 0.08479 D11 -0.04428 0.00069 0.00030 -0.00017 0.00012 -0.04415 D12 3.09098 0.00061 0.00030 -0.00033 -0.00003 3.09095 D13 3.06248 0.00076 0.00027 0.00121 0.00148 3.06395 D14 -0.07631 0.00085 0.00029 0.00123 0.00152 -0.07479 D15 0.05574 -0.00065 -0.00031 -0.00019 -0.00050 0.05524 D16 -3.08305 -0.00057 -0.00029 -0.00016 -0.00045 -3.08350 D17 0.00652 -0.00028 -0.00009 0.00032 0.00022 0.00674 D18 -3.12898 -0.00020 -0.00010 0.00047 0.00037 -3.12860 D19 -0.00588 0.00017 0.00007 -0.00026 -0.00019 -0.00607 D20 -3.13712 -0.00002 -0.00001 -0.00016 -0.00018 -3.13730 D21 3.12220 0.00024 0.00011 -0.00009 0.00003 3.12223 D22 -0.00903 0.00005 0.00003 0.00000 0.00003 -0.00900 D23 -0.03280 0.00027 0.00014 0.00038 0.00053 -0.03228 D24 3.10594 0.00018 0.00012 0.00036 0.00048 3.10642 D25 3.12241 0.00019 0.00010 0.00021 0.00031 3.12272 D26 -0.02203 0.00010 0.00007 0.00019 0.00026 -0.02177 D27 0.01935 -0.00017 -0.00010 -0.00010 -0.00019 0.01916 D28 -3.13218 0.00001 -0.00002 -0.00018 -0.00020 -3.13238 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.008151 0.001800 NO RMS Displacement 0.002283 0.001200 NO Predicted change in Energy=-6.095933D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.637659 0.427994 0.835168 2 6 0 0.498024 -0.327700 0.751262 3 6 0 1.504742 -0.077875 1.844568 4 6 0 2.156009 1.154013 1.978885 5 6 0 2.930854 -0.896999 3.593480 6 6 0 3.492212 0.381042 3.661793 7 7 0 3.128055 1.393617 2.867005 8 6 0 1.932763 -1.135118 2.654236 9 1 0 1.487465 -2.119131 2.539295 10 1 0 -1.327266 0.345978 0.100561 11 1 0 -0.760254 1.136103 1.542929 12 8 0 0.667515 -1.184197 -0.104080 13 1 0 1.883650 1.988420 1.333221 14 1 0 4.278138 0.599143 4.383047 15 1 0 3.279930 -1.685290 4.253720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366708 0.000000 3 C 2.421709 1.507053 0.000000 4 C 3.104798 2.539969 1.399906 0.000000 5 C 4.700870 3.784305 2.400719 2.722857 0.000000 6 C 5.004783 4.235406 2.731839 2.283660 1.397561 7 N 4.386502 3.788979 2.417812 1.338298 2.411136 8 C 3.515594 2.516288 1.398759 2.397093 1.391066 9 H 3.729350 2.717587 2.156309 3.387400 2.165244 10 H 1.010906 2.051570 3.352832 4.039087 5.645977 11 H 1.008649 2.086317 2.587457 2.948723 4.686421 12 O 2.277022 1.222262 2.392097 3.467216 4.344783 13 H 3.006657 2.760987 2.162088 1.089632 3.811961 14 H 6.064801 5.323360 3.820204 3.254429 2.162644 15 H 5.612484 4.674319 3.396923 3.807848 1.085897 6 7 8 9 10 6 C 0.000000 7 N 1.337762 0.000000 8 C 2.397038 2.805084 0.000000 9 H 3.395566 3.890801 1.086178 0.000000 10 H 5.992576 5.347958 4.398032 4.466195 0.000000 11 H 4.810734 4.115634 3.694020 4.079404 1.739605 12 O 4.960916 4.639691 3.035057 2.921276 2.522392 13 H 3.254748 2.062723 3.391752 4.299251 3.811437 14 H 1.088787 2.062102 3.390757 4.310022 7.058636 15 H 2.159900 3.380194 2.162382 2.518015 6.526947 11 12 13 14 15 11 H 0.000000 12 O 3.183544 0.000000 13 H 2.785794 3.689217 0.000000 14 H 5.808614 6.029197 4.118872 0.000000 15 H 5.624209 5.105509 4.896433 2.496352 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8716857 1.1642772 0.9920442 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.4824435440 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.75D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.001284 0.002019 -0.001881 Rot= 1.000000 -0.000098 0.000101 0.000088 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.981893009 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001649583 0.002730482 -0.002145952 2 6 -0.003687083 -0.003086722 0.004120021 3 6 0.004987631 -0.000911628 -0.004378561 4 6 -0.002938655 0.001294704 0.002391426 5 6 0.000024610 0.000018009 0.000018592 6 6 -0.000010276 -0.000031983 0.000007507 7 7 -0.000011548 0.000006322 -0.000004756 8 6 0.000011290 0.000000171 0.000003229 9 1 -0.000003149 -0.000001407 -0.000000431 10 1 -0.000002321 -0.000006071 -0.000001126 11 1 -0.000007696 0.000002853 0.000004578 12 8 -0.000013448 -0.000009407 -0.000011849 13 1 0.000008782 0.000004011 0.000000280 14 1 0.000000600 -0.000002020 0.000000466 15 1 -0.000008322 -0.000007314 -0.000003424 ------------------------------------------------------------------- Cartesian Forces: Max 0.004987631 RMS 0.001604110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004084744 RMS 0.000751319 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 60 out of 73 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= -7.28D-07 DEPred=-6.10D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.39D-02 DXMaxT set to 5.15D-01 ITU= 0 1 0 Eigenvalues --- 0.00172 0.01308 0.01700 0.01795 0.01860 Eigenvalues --- 0.02442 0.02783 0.03033 0.03533 0.03730 Eigenvalues --- 0.03880 0.11427 0.12027 0.12302 0.13348 Eigenvalues --- 0.13837 0.14757 0.15679 0.19854 0.20852 Eigenvalues --- 0.22658 0.24136 0.25720 0.29308 0.34414 Eigenvalues --- 0.34901 0.35123 0.35370 0.35473 0.42601 Eigenvalues --- 0.43429 0.44548 0.46516 0.47502 0.48552 Eigenvalues --- 0.52217 0.58523 0.894451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.17315595D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24232 -0.24232 Iteration 1 RMS(Cart)= 0.00072185 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000212 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58270 0.00001 0.00000 -0.00003 -0.00004 2.58267 R2 1.91034 0.00000 -0.00002 0.00000 -0.00002 1.91032 R3 1.90607 0.00001 -0.00002 0.00000 -0.00001 1.90606 R4 2.84792 0.00001 0.00000 0.00002 0.00002 2.84794 R5 2.30974 0.00001 0.00001 0.00001 0.00002 2.30976 R6 2.64544 -0.00003 0.00005 -0.00001 0.00004 2.64548 R7 2.64327 -0.00002 0.00000 0.00000 0.00000 2.64327 R8 2.52902 0.00000 -0.00002 0.00001 -0.00002 2.52900 R9 2.05911 0.00000 0.00001 -0.00002 -0.00001 2.05910 R10 2.64101 0.00002 -0.00003 -0.00003 -0.00007 2.64094 R11 2.62873 0.00001 0.00001 0.00004 0.00004 2.62878 R12 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 R13 2.52800 0.00005 0.00003 0.00002 0.00005 2.52805 R14 2.05751 0.00000 -0.00001 0.00001 0.00000 2.05751 R15 2.05258 0.00000 0.00000 0.00001 0.00001 2.05259 A1 2.06847 -0.00001 0.00003 0.00006 0.00008 2.06855 A2 2.13206 0.00001 0.00020 0.00011 0.00029 2.13235 A3 2.07596 0.00000 0.00011 0.00011 0.00021 2.07617 A4 2.00302 0.00004 -0.00008 0.00005 -0.00003 2.00299 A5 2.14797 0.00010 -0.00013 0.00005 -0.00008 2.14789 A6 2.13082 -0.00003 0.00022 -0.00010 0.00012 2.13095 A7 2.12498 -0.00003 -0.00010 -0.00008 -0.00018 2.12480 A8 2.09329 0.00004 0.00020 0.00003 0.00023 2.09352 A9 2.05695 0.00016 -0.00004 0.00003 -0.00001 2.05694 A10 2.16413 -0.00008 0.00001 -0.00004 -0.00004 2.16409 A11 2.09523 0.00005 0.00001 0.00002 0.00003 2.09526 A12 2.02381 0.00004 -0.00002 0.00002 0.00000 2.02381 A13 2.06888 -0.00001 -0.00001 -0.00001 -0.00003 2.06885 A14 2.10019 0.00002 0.00001 0.00007 0.00009 2.10028 A15 2.11404 -0.00001 0.00000 -0.00006 -0.00006 2.11398 A16 2.15772 0.00004 0.00000 0.00000 0.00000 2.15773 A17 2.10076 -0.00002 0.00002 0.00001 0.00003 2.10079 A18 2.02466 -0.00002 -0.00002 -0.00001 -0.00003 2.02463 A19 2.04482 0.00000 0.00001 0.00002 0.00003 2.04485 A20 2.07260 -0.00007 0.00004 -0.00001 0.00003 2.07263 A21 2.09214 0.00003 -0.00002 0.00002 0.00000 2.09214 A22 2.11844 0.00003 -0.00002 -0.00001 -0.00003 2.11841 D1 3.07942 -0.00111 0.00115 0.00116 0.00231 3.08173 D2 -0.11750 0.00112 0.00148 0.00107 0.00255 -0.11496 D3 0.06333 -0.00112 -0.00185 -0.00137 -0.00322 0.06010 D4 -3.13360 0.00111 -0.00152 -0.00146 -0.00298 -3.13658 D5 -1.13447 0.00408 0.00000 0.00000 0.00000 -1.13446 D6 2.14532 0.00262 -0.00050 0.00020 -0.00030 2.14502 D7 2.06185 0.00187 -0.00031 0.00009 -0.00023 2.06163 D8 -0.94154 0.00041 -0.00081 0.00028 -0.00053 -0.94207 D9 -3.05031 -0.00074 -0.00048 0.00013 -0.00035 -3.05067 D10 0.08479 -0.00082 -0.00052 0.00013 -0.00038 0.08441 D11 -0.04415 0.00069 0.00003 -0.00007 -0.00004 -0.04419 D12 3.09095 0.00061 -0.00001 -0.00006 -0.00007 3.09088 D13 3.06395 0.00075 0.00036 -0.00009 0.00027 3.06422 D14 -0.07479 0.00083 0.00037 -0.00019 0.00018 -0.07461 D15 0.05524 -0.00064 -0.00012 0.00011 -0.00001 0.05523 D16 -3.08350 -0.00056 -0.00011 0.00001 -0.00010 -3.08360 D17 0.00674 -0.00028 0.00005 -0.00001 0.00005 0.00679 D18 -3.12860 -0.00021 0.00009 -0.00002 0.00007 -3.12853 D19 -0.00607 0.00017 -0.00005 0.00001 -0.00004 -0.00610 D20 -3.13730 -0.00002 -0.00004 0.00003 -0.00001 -3.13731 D21 3.12223 0.00024 0.00001 0.00001 0.00002 3.12225 D22 -0.00900 0.00005 0.00001 0.00004 0.00004 -0.00896 D23 -0.03228 0.00026 0.00013 -0.00008 0.00004 -0.03224 D24 3.10642 0.00017 0.00012 0.00002 0.00014 3.10656 D25 3.12272 0.00018 0.00008 -0.00009 -0.00002 3.12270 D26 -0.02177 0.00010 0.00006 0.00002 0.00008 -0.02169 D27 0.01916 -0.00016 -0.00005 0.00004 -0.00001 0.01915 D28 -3.13238 0.00002 -0.00005 0.00002 -0.00003 -3.13241 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002509 0.001800 NO RMS Displacement 0.000722 0.001200 YES Predicted change in Energy=-6.192798D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.637196 0.428596 0.834849 2 6 0 0.498292 -0.327349 0.750855 3 6 0 1.505047 -0.077863 1.844222 4 6 0 2.156462 1.153974 1.978486 5 6 0 2.930648 -0.896905 3.593643 6 6 0 3.492122 0.381048 3.661896 7 7 0 3.128287 1.393562 2.866838 8 6 0 1.932730 -1.135017 2.654180 9 1 0 1.487260 -2.118974 2.539372 10 1 0 -1.327787 0.345383 0.101314 11 1 0 -0.761011 1.134832 1.544257 12 8 0 0.667593 -1.183605 -0.104783 13 1 0 1.884446 1.988307 1.332589 14 1 0 4.277901 0.599194 4.383298 15 1 0 3.279384 -1.685184 4.254073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366689 0.000000 3 C 2.421680 1.507066 0.000000 4 C 3.104610 2.539867 1.399925 0.000000 5 C 4.700787 3.784467 2.400759 2.722903 0.000000 6 C 5.004570 4.235446 2.731850 2.283697 1.397525 7 N 4.386228 3.788904 2.417797 1.338288 2.411129 8 C 3.515589 2.516463 1.398757 2.397102 1.391089 9 H 3.729453 2.717861 2.156313 3.387420 2.165250 10 H 1.010898 2.051593 3.352881 4.039503 5.645698 11 H 1.008642 2.086457 2.587591 2.949673 4.685753 12 O 2.276966 1.222274 2.392199 3.467134 4.345339 13 H 3.006514 2.760816 2.162122 1.089627 3.812001 14 H 6.064550 5.323398 3.820214 3.254444 2.162628 15 H 5.612375 4.674476 3.396931 3.807896 1.085896 6 7 8 9 10 6 C 0.000000 7 N 1.337788 0.000000 8 C 2.397008 2.805047 0.000000 9 H 3.395533 3.890773 1.086185 0.000000 10 H 5.992540 5.348214 4.397690 4.465610 0.000000 11 H 4.810585 4.116164 3.693289 4.078264 1.739697 12 O 4.961247 4.639756 3.035591 2.922042 2.522265 13 H 3.254777 2.062713 3.391768 4.299284 3.812306 14 H 1.088787 2.062107 3.390747 4.310009 7.058579 15 H 2.159918 3.380226 2.162364 2.517952 6.526456 11 12 13 14 15 11 H 0.000000 12 O 3.183613 0.000000 13 H 2.787771 3.688874 0.000000 14 H 5.808416 6.029558 4.118870 0.000000 15 H 5.623201 5.106140 4.896474 2.496421 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8717098 1.1641920 0.9920587 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.4793267364 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.75D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.000562 0.000704 -0.000634 Rot= 1.000000 -0.000012 0.000042 0.000050 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.981893074 A.U. after 8 cycles NFock= 8 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001651627 0.002723112 -0.002139761 2 6 -0.003705626 -0.003121212 0.004123728 3 6 0.004985227 -0.000878181 -0.004383125 4 6 -0.002927644 0.001285590 0.002399545 5 6 0.000001726 0.000001308 0.000001372 6 6 -0.000001952 -0.000001704 0.000000675 7 7 0.000002007 -0.000002174 0.000003666 8 6 -0.000003769 -0.000004393 -0.000004392 9 1 -0.000000327 -0.000000141 -0.000001545 10 1 0.000000186 0.000001901 -0.000003083 11 1 -0.000000038 0.000001941 0.000001505 12 8 0.000002042 0.000000020 -0.000002194 13 1 0.000000861 0.000001073 0.000002711 14 1 -0.000001134 -0.000002967 0.000002159 15 1 -0.000003187 -0.000004171 -0.000001261 ------------------------------------------------------------------- Cartesian Forces: Max 0.004985227 RMS 0.001605669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004088893 RMS 0.000752017 Search for a local minimum. Step number 4 out of a maximum of 75 on scan point 60 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.42D-08 DEPred=-6.19D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 5.68D-03 DXMaxT set to 5.15D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00158 0.01302 0.01708 0.01794 0.01863 Eigenvalues --- 0.02444 0.02783 0.03039 0.03533 0.03713 Eigenvalues --- 0.03872 0.11422 0.12037 0.12251 0.13390 Eigenvalues --- 0.13839 0.15001 0.15677 0.19825 0.21075 Eigenvalues --- 0.22651 0.24139 0.25727 0.29325 0.34542 Eigenvalues --- 0.34911 0.35123 0.35370 0.35476 0.42698 Eigenvalues --- 0.43361 0.44572 0.46543 0.47509 0.48556 Eigenvalues --- 0.52255 0.58538 0.893541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.16221129D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11870 -0.14197 0.02326 Iteration 1 RMS(Cart)= 0.00006768 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58267 0.00000 0.00000 0.00000 0.00000 2.58267 R2 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 R3 1.90606 0.00000 0.00000 0.00000 0.00000 1.90606 R4 2.84794 0.00000 0.00000 0.00000 0.00000 2.84795 R5 2.30976 0.00000 0.00000 0.00000 0.00000 2.30976 R6 2.64548 -0.00003 0.00000 0.00000 0.00000 2.64547 R7 2.64327 -0.00004 0.00000 0.00000 0.00000 2.64327 R8 2.52900 0.00000 0.00000 0.00000 0.00000 2.52900 R9 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 R10 2.64094 0.00004 0.00000 0.00000 0.00000 2.64094 R11 2.62878 0.00000 0.00000 0.00000 0.00000 2.62878 R12 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 R13 2.52805 0.00004 0.00000 0.00000 0.00000 2.52805 R14 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R15 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 A1 2.06855 0.00000 0.00001 0.00000 0.00001 2.06856 A2 2.13235 0.00000 0.00002 0.00001 0.00002 2.13237 A3 2.07617 0.00000 0.00001 0.00001 0.00003 2.07619 A4 2.00299 0.00004 0.00000 -0.00001 0.00000 2.00298 A5 2.14789 0.00012 0.00000 0.00000 0.00001 2.14789 A6 2.13095 -0.00004 -0.00001 0.00001 0.00000 2.13095 A7 2.12480 0.00000 -0.00001 0.00002 0.00001 2.12480 A8 2.09352 0.00001 0.00001 -0.00002 -0.00002 2.09350 A9 2.05694 0.00016 0.00000 0.00001 0.00001 2.05695 A10 2.16409 -0.00008 0.00000 0.00000 -0.00001 2.16408 A11 2.09526 0.00004 0.00000 0.00000 0.00000 2.09527 A12 2.02381 0.00004 0.00000 0.00000 0.00000 2.02382 A13 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A14 2.10028 0.00001 0.00001 0.00001 0.00002 2.10029 A15 2.11398 0.00000 -0.00001 -0.00001 -0.00002 2.11396 A16 2.15773 0.00003 0.00000 0.00000 0.00000 2.15773 A17 2.10079 -0.00002 0.00000 0.00000 0.00000 2.10079 A18 2.02463 -0.00002 0.00000 0.00000 0.00000 2.02462 A19 2.04485 -0.00001 0.00000 0.00000 0.00000 2.04485 A20 2.07263 -0.00008 0.00000 -0.00001 -0.00001 2.07263 A21 2.09214 0.00004 0.00000 0.00001 0.00001 2.09215 A22 2.11841 0.00004 0.00000 0.00000 0.00000 2.11841 D1 3.08173 -0.00112 0.00016 0.00006 0.00023 3.08195 D2 -0.11496 0.00112 0.00016 0.00009 0.00024 -0.11471 D3 0.06010 -0.00112 -0.00021 -0.00015 -0.00036 0.05975 D4 -3.13658 0.00112 -0.00021 -0.00013 -0.00034 -3.13692 D5 -1.13446 0.00409 0.00000 0.00000 0.00000 -1.13446 D6 2.14502 0.00263 0.00001 0.00000 0.00001 2.14503 D7 2.06163 0.00186 0.00000 -0.00002 -0.00002 2.06161 D8 -0.94207 0.00041 0.00002 -0.00003 -0.00001 -0.94209 D9 -3.05067 -0.00073 0.00000 0.00001 0.00002 -3.05065 D10 0.08441 -0.00081 0.00000 0.00001 0.00002 0.08443 D11 -0.04419 0.00069 -0.00001 0.00002 0.00001 -0.04419 D12 3.09088 0.00061 -0.00001 0.00002 0.00001 3.09089 D13 3.06422 0.00074 0.00000 0.00000 0.00000 3.06422 D14 -0.07461 0.00083 -0.00001 0.00000 -0.00001 -0.07462 D15 0.05523 -0.00065 0.00001 -0.00001 0.00000 0.05524 D16 -3.08360 -0.00056 0.00000 0.00000 -0.00001 -3.08361 D17 0.00679 -0.00028 0.00000 -0.00001 -0.00001 0.00678 D18 -3.12853 -0.00021 0.00000 -0.00002 -0.00002 -3.12854 D19 -0.00610 0.00017 0.00000 0.00001 0.00001 -0.00610 D20 -3.13731 -0.00003 0.00000 0.00001 0.00001 -3.13730 D21 3.12225 0.00024 0.00000 0.00001 0.00001 3.12226 D22 -0.00896 0.00005 0.00000 0.00001 0.00001 -0.00895 D23 -0.03224 0.00026 -0.00001 0.00000 -0.00001 -0.03225 D24 3.10656 0.00017 0.00001 -0.00001 0.00000 3.10655 D25 3.12270 0.00019 -0.00001 0.00000 -0.00001 3.12269 D26 -0.02169 0.00010 0.00000 -0.00001 0.00000 -0.02169 D27 0.01915 -0.00016 0.00000 0.00000 0.00000 0.01916 D28 -3.13241 0.00002 0.00000 0.00000 0.00000 -3.13241 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000250 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-8.807394D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3667 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0109 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0086 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5071 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2223 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3999 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3988 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3383 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0896 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3975 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3911 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3378 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0862 -DE/DX = 0.0 ! ! A1 A(2,1,10) 118.5192 -DE/DX = 0.0 ! ! A2 A(2,1,11) 122.1746 -DE/DX = 0.0 ! ! A3 A(10,1,11) 118.9556 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.7627 -DE/DX = 0.0 ! ! A5 A(1,2,12) 123.0649 -DE/DX = 0.0001 ! ! A6 A(3,2,12) 122.0943 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.7419 -DE/DX = 0.0 ! ! A8 A(2,3,8) 119.9497 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.8541 -DE/DX = 0.0002 ! ! A10 A(3,4,7) 123.9933 -DE/DX = -0.0001 ! ! A11 A(3,4,13) 120.0498 -DE/DX = 0.0 ! ! A12 A(7,4,13) 115.9559 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.5365 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.3371 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.122 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.6287 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.3663 -DE/DX = 0.0 ! ! A18 A(7,6,14) 116.0025 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.1613 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.7531 -DE/DX = -0.0001 ! ! A21 A(3,8,9) 119.8708 -DE/DX = 0.0 ! ! A22 A(5,8,9) 121.3759 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 176.5699 -DE/DX = -0.0011 ! ! D2 D(10,1,2,12) -6.5866 -DE/DX = 0.0011 ! ! D3 D(11,1,2,3) 3.4436 -DE/DX = -0.0011 ! ! D4 D(11,1,2,12) -179.7128 -DE/DX = 0.0011 ! ! D5 D(1,2,3,4) -65.0 -DE/DX = 0.0041 ! ! D6 D(1,2,3,8) 122.9007 -DE/DX = 0.0026 ! ! D7 D(12,2,3,4) 118.1224 -DE/DX = 0.0019 ! ! D8 D(12,2,3,8) -53.9769 -DE/DX = 0.0004 ! ! D9 D(2,3,4,7) -174.7903 -DE/DX = -0.0007 ! ! D10 D(2,3,4,13) 4.8363 -DE/DX = -0.0008 ! ! D11 D(8,3,4,7) -2.5321 -DE/DX = 0.0007 ! ! D12 D(8,3,4,13) 177.0946 -DE/DX = 0.0006 ! ! D13 D(2,3,8,5) 175.567 -DE/DX = 0.0007 ! ! D14 D(2,3,8,9) -4.275 -DE/DX = 0.0008 ! ! D15 D(4,3,8,5) 3.1646 -DE/DX = -0.0006 ! ! D16 D(4,3,8,9) -176.6774 -DE/DX = -0.0006 ! ! D17 D(3,4,7,6) 0.389 -DE/DX = -0.0003 ! ! D18 D(13,4,7,6) -179.2515 -DE/DX = -0.0002 ! ! D19 D(8,5,6,7) -0.3497 -DE/DX = 0.0002 ! ! D20 D(8,5,6,14) -179.7548 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) 178.8918 -DE/DX = 0.0002 ! ! D22 D(15,5,6,14) -0.5133 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) -1.847 -DE/DX = 0.0003 ! ! D24 D(6,5,8,9) 177.9925 -DE/DX = 0.0002 ! ! D25 D(15,5,8,3) 178.9177 -DE/DX = 0.0002 ! ! D26 D(15,5,8,9) -1.2427 -DE/DX = 0.0001 ! ! D27 D(5,6,7,4) 1.0973 -DE/DX = -0.0002 ! ! D28 D(14,6,7,4) -179.4738 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01413727 RMS(Int)= 0.00799373 Iteration 2 RMS(Cart)= 0.00017809 RMS(Int)= 0.00799299 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00799299 Iteration 1 RMS(Cart)= 0.00769015 RMS(Int)= 0.00435982 Iteration 2 RMS(Cart)= 0.00419001 RMS(Int)= 0.00487027 Iteration 3 RMS(Cart)= 0.00228456 RMS(Int)= 0.00550125 Iteration 4 RMS(Cart)= 0.00124607 RMS(Int)= 0.00591755 Iteration 5 RMS(Cart)= 0.00067977 RMS(Int)= 0.00616144 Iteration 6 RMS(Cart)= 0.00037087 RMS(Int)= 0.00629886 Iteration 7 RMS(Cart)= 0.00020235 RMS(Int)= 0.00637504 Iteration 8 RMS(Cart)= 0.00011041 RMS(Int)= 0.00641695 Iteration 9 RMS(Cart)= 0.00006024 RMS(Int)= 0.00643992 Iteration 10 RMS(Cart)= 0.00003287 RMS(Int)= 0.00645249 Iteration 11 RMS(Cart)= 0.00001794 RMS(Int)= 0.00645935 Iteration 12 RMS(Cart)= 0.00000979 RMS(Int)= 0.00646310 Iteration 13 RMS(Cart)= 0.00000534 RMS(Int)= 0.00646514 Iteration 14 RMS(Cart)= 0.00000291 RMS(Int)= 0.00646626 Iteration 15 RMS(Cart)= 0.00000159 RMS(Int)= 0.00646687 Iteration 16 RMS(Cart)= 0.00000087 RMS(Int)= 0.00646720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.620555 0.453157 0.823568 2 6 0 0.483545 -0.350564 0.767115 3 6 0 1.505782 -0.096347 1.844939 4 6 0 2.131644 1.147391 1.987565 5 6 0 2.943299 -0.900716 3.589603 6 6 0 3.486784 0.385248 3.660553 7 7 0 3.103236 1.397136 2.873379 8 6 0 1.945425 -1.149644 2.652886 9 1 0 1.510849 -2.138430 2.537769 10 1 0 -1.307808 0.381721 0.085658 11 1 0 -0.721394 1.179575 1.516112 12 8 0 0.637153 -1.216361 -0.081879 13 1 0 1.839876 1.982017 1.350699 14 1 0 4.271663 0.611835 4.380336 15 1 0 3.304679 -1.686017 4.246788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366818 0.000000 3 C 2.422078 1.507083 0.000000 4 C 3.067809 2.539606 1.399618 0.000000 5 C 4.710093 3.784111 2.399440 2.723977 0.000000 6 C 4.992327 4.234719 2.729973 2.283890 1.397896 7 N 4.354243 3.788612 2.416617 1.338293 2.412194 8 C 3.535482 2.516298 1.398391 2.398686 1.391098 9 H 3.767983 2.717910 2.156419 3.388913 2.165687 10 H 1.010906 2.051724 3.352597 4.004165 5.656340 11 H 1.008696 2.086673 2.587744 2.891908 4.696483 12 O 2.277928 1.222289 2.391982 3.478998 4.347151 13 H 2.944317 2.760642 2.162289 1.089646 3.813185 14 H 6.050584 5.322726 3.818358 3.254513 2.162781 15 H 5.630450 4.674437 3.395874 3.808976 1.085903 6 7 8 9 10 6 C 0.000000 7 N 1.338159 0.000000 8 C 2.397305 2.806284 0.000000 9 H 3.396162 3.892115 1.086189 0.000000 10 H 5.980635 5.315991 4.418061 4.506532 0.000000 11 H 4.789399 4.064148 3.718796 4.127451 1.739727 12 O 4.969039 4.652470 3.032321 2.911377 2.522856 13 H 3.255365 2.063181 3.393248 4.300637 3.750893 14 H 1.088790 2.062241 3.390910 4.310580 7.044694 15 H 2.160318 3.381223 2.162358 2.518581 6.547181 11 12 13 14 15 11 H 0.000000 12 O 3.184295 0.000000 13 H 2.689123 3.705192 0.000000 14 H 5.784179 6.038487 4.119428 0.000000 15 H 5.646015 5.106235 4.897699 2.496601 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8668904 1.1712479 0.9883043 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.5730843887 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.74D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.016813 -0.021959 0.011908 Rot= 0.999998 0.001656 -0.000843 0.000220 Ang= 0.21 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.982526024 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001041446 0.001551170 -0.001386399 2 6 -0.000025885 0.001328065 0.000518605 3 6 0.001459173 -0.001567776 -0.002650570 4 6 -0.002142876 0.000889742 0.002328736 5 6 0.000184960 0.000135076 -0.000085851 6 6 -0.000171886 0.000006065 -0.000023784 7 7 0.000057240 -0.000206509 0.000137224 8 6 0.000984674 0.000043881 -0.000245812 9 1 -0.000010485 0.000078079 -0.000109060 10 1 0.000081943 -0.000034375 0.000045673 11 1 -0.000235884 -0.000361053 0.000164666 12 8 -0.001395992 -0.001833122 0.001377270 13 1 0.000163999 -0.000071446 -0.000094346 14 1 0.000009741 -0.000010188 -0.000032761 15 1 -0.000000169 0.000052392 0.000056408 ------------------------------------------------------------------- Cartesian Forces: Max 0.002650570 RMS 0.000925531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002713079 RMS 0.000596897 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 61 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00158 0.01298 0.01708 0.01794 0.01863 Eigenvalues --- 0.02444 0.02783 0.03038 0.03533 0.03709 Eigenvalues --- 0.03869 0.11421 0.12037 0.12252 0.13397 Eigenvalues --- 0.13839 0.15023 0.15678 0.19840 0.21089 Eigenvalues --- 0.22652 0.24162 0.25722 0.29327 0.34549 Eigenvalues --- 0.34910 0.35123 0.35370 0.35476 0.42695 Eigenvalues --- 0.43360 0.44579 0.46546 0.47509 0.48557 Eigenvalues --- 0.52263 0.58539 0.893561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.16167466D-04 EMin= 1.57890458D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01790990 RMS(Int)= 0.00036183 Iteration 2 RMS(Cart)= 0.00044879 RMS(Int)= 0.00010608 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00010608 Iteration 1 RMS(Cart)= 0.00000356 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000256 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58291 -0.00009 0.00000 -0.00038 -0.00038 2.58253 R2 1.91034 -0.00009 0.00000 -0.00041 -0.00041 1.90993 R3 1.90616 -0.00012 0.00000 -0.00037 -0.00037 1.90579 R4 2.84798 -0.00026 0.00000 -0.00224 -0.00224 2.84574 R5 2.30979 0.00017 0.00000 0.00072 0.00072 2.31051 R6 2.64489 0.00014 0.00000 0.00065 0.00066 2.64556 R7 2.64258 0.00013 0.00000 0.00098 0.00099 2.64356 R8 2.52901 0.00002 0.00000 0.00005 0.00005 2.52905 R9 2.05913 -0.00004 0.00000 0.00003 0.00003 2.05917 R10 2.64164 -0.00029 0.00000 -0.00033 -0.00034 2.64130 R11 2.62879 0.00007 0.00000 -0.00050 -0.00050 2.62830 R12 2.05206 0.00000 0.00000 -0.00002 -0.00002 2.05204 R13 2.52875 -0.00031 0.00000 -0.00073 -0.00074 2.52801 R14 2.05752 -0.00002 0.00000 0.00001 0.00001 2.05752 R15 2.05260 -0.00006 0.00000 -0.00022 -0.00022 2.05238 A1 2.06856 -0.00009 0.00000 0.00064 0.00030 2.06886 A2 2.13244 0.00012 0.00000 0.00280 0.00246 2.13490 A3 2.07612 0.00001 0.00000 0.00153 0.00119 2.07731 A4 2.00335 0.00012 0.00000 0.00172 0.00140 2.00475 A5 2.14925 -0.00031 0.00000 -0.00170 -0.00202 2.14723 A6 2.13057 0.00019 0.00000 -0.00031 -0.00063 2.12994 A7 2.12478 0.00021 0.00000 0.00444 0.00428 2.12906 A8 2.09370 0.00032 0.00000 -0.00435 -0.00449 2.08921 A9 2.05994 -0.00046 0.00000 -0.00292 -0.00303 2.05691 A10 2.16267 0.00017 0.00000 0.00142 0.00144 2.16411 A11 2.09597 -0.00006 0.00000 -0.00040 -0.00041 2.09555 A12 2.02452 -0.00011 0.00000 -0.00102 -0.00103 2.02349 A13 2.06881 0.00003 0.00000 -0.00010 -0.00011 2.06869 A14 2.10037 -0.00007 0.00000 -0.00020 -0.00019 2.10018 A15 2.11394 0.00005 0.00000 0.00028 0.00029 2.11423 A16 2.15836 -0.00005 0.00000 -0.00034 -0.00037 2.15800 A17 2.10049 0.00003 0.00000 0.00014 0.00015 2.10063 A18 2.02432 0.00002 0.00000 0.00018 0.00019 2.02451 A19 2.04467 0.00010 0.00000 -0.00006 -0.00008 2.04459 A20 2.07121 0.00022 0.00000 0.00142 0.00143 2.07264 A21 2.09284 -0.00023 0.00000 -0.00271 -0.00272 2.09013 A22 2.11912 0.00000 0.00000 0.00130 0.00129 2.12042 D1 3.05796 0.00012 0.00000 0.03720 0.03719 3.09515 D2 -0.09073 -0.00010 0.00000 -0.00878 -0.00875 -0.09948 D3 0.03577 -0.00025 0.00000 -0.01156 -0.01159 0.02418 D4 -3.11293 -0.00046 0.00000 -0.05753 -0.05752 3.11273 D5 -1.04720 0.00250 0.00000 0.00000 0.00000 -1.04720 D6 2.20121 0.00173 0.00000 0.03181 0.03183 2.23304 D7 2.10141 0.00271 0.00000 0.04544 0.04544 2.14685 D8 -0.93337 0.00194 0.00000 0.07725 0.07727 -0.85610 D9 -3.06629 -0.00044 0.00000 0.01413 0.01419 -3.05210 D10 0.06716 -0.00058 0.00000 0.01342 0.01346 0.08062 D11 -0.02953 0.00036 0.00000 -0.01718 -0.01717 -0.04670 D12 3.10392 0.00022 0.00000 -0.01790 -0.01790 3.08602 D13 3.08012 0.00043 0.00000 -0.01314 -0.01305 3.06707 D14 -0.05686 0.00049 0.00000 -0.01459 -0.01452 -0.07138 D15 0.04142 -0.00035 0.00000 0.01705 0.01703 0.05845 D16 -3.09556 -0.00029 0.00000 0.01560 0.01556 -3.08000 D17 0.00080 -0.00016 0.00000 0.00595 0.00598 0.00678 D18 -3.13295 -0.00002 0.00000 0.00664 0.00668 -3.12628 D19 -0.00257 0.00004 0.00000 -0.00455 -0.00456 -0.00713 D20 -3.13785 -0.00001 0.00000 0.00039 0.00038 -3.13747 D21 3.12734 0.00012 0.00000 -0.00651 -0.00651 3.12083 D22 -0.00794 0.00007 0.00000 -0.00158 -0.00157 -0.00951 D23 -0.02672 0.00016 0.00000 -0.00712 -0.00711 -0.03383 D24 3.11019 0.00009 0.00000 -0.00565 -0.00563 3.10456 D25 3.12666 0.00008 0.00000 -0.00514 -0.00514 3.12151 D26 -0.01962 0.00002 0.00000 -0.00367 -0.00366 -0.02328 D27 0.01573 -0.00005 0.00000 0.00525 0.00525 0.02099 D28 -3.13192 0.00000 0.00000 0.00052 0.00051 -3.13141 Item Value Threshold Converged? Maximum Force 0.001694 0.000450 NO RMS Force 0.000384 0.000300 NO Maximum Displacement 0.074247 0.001800 NO RMS Displacement 0.017808 0.001200 NO Predicted change in Energy=-1.608866D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.615886 0.464429 0.805433 2 6 0 0.485243 -0.344164 0.768975 3 6 0 1.496635 -0.085937 1.854397 4 6 0 2.130408 1.154106 1.997698 5 6 0 2.947078 -0.902822 3.584189 6 6 0 3.488352 0.383364 3.663955 7 7 0 3.104389 1.398860 2.882318 8 6 0 1.947561 -1.145967 2.648097 9 1 0 1.517239 -2.135092 2.521572 10 1 0 -1.311123 0.366489 0.078418 11 1 0 -0.728212 1.191693 1.495030 12 8 0 0.621394 -1.248460 -0.042589 13 1 0 1.843404 1.990678 1.361189 14 1 0 4.274834 0.605754 4.383302 15 1 0 3.312861 -1.692932 4.233103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366615 0.000000 3 C 2.421978 1.505900 0.000000 4 C 3.072342 2.541877 1.399969 0.000000 5 C 4.720760 3.781291 2.400680 2.723024 0.000000 6 C 5.002249 4.234250 2.731608 2.283521 1.397718 7 N 4.362002 3.790023 2.417874 1.338318 2.411454 8 C 3.544016 2.512441 1.398913 2.397247 1.390835 9 H 3.775297 2.709988 2.155129 3.386627 2.166121 10 H 1.010691 2.051543 3.352953 4.018471 5.659846 11 H 1.008501 2.087699 2.590643 2.902722 4.717980 12 O 2.276838 1.222671 2.390829 3.494599 4.322244 13 H 2.947272 2.765286 2.162368 1.089664 3.812109 14 H 6.061375 5.322283 3.819972 3.254283 2.162711 15 H 5.642534 4.670630 3.396962 3.808000 1.085892 6 7 8 9 10 6 C 0.000000 7 N 1.337765 0.000000 8 C 2.396844 2.805219 0.000000 9 H 3.396019 3.890758 1.086072 0.000000 10 H 5.990937 5.331453 4.416989 4.497392 0.000000 11 H 4.810099 4.081215 3.735503 4.142866 1.739982 12 O 4.961932 4.661400 3.001502 2.857197 2.521373 13 H 3.254542 2.062563 3.391980 4.298238 3.772868 14 H 1.088793 2.062016 3.390526 4.310755 7.056358 15 H 2.160031 3.380423 2.162281 2.519743 6.548577 11 12 13 14 15 11 H 0.000000 12 O 3.184346 0.000000 13 H 2.696201 3.735762 0.000000 14 H 5.806540 6.031107 4.118620 0.000000 15 H 5.669955 5.071794 4.896548 2.496379 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8714223 1.1747283 0.9850817 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.6263466874 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.75D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.003906 -0.009264 0.009782 Rot= 0.999996 0.002409 -0.000227 0.001530 Ang= 0.33 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.982683180 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001784458 0.002618051 -0.002334670 2 6 -0.003897662 -0.002974840 0.004431393 3 6 0.005109121 -0.000916135 -0.004585338 4 6 -0.002949042 0.001210962 0.002460799 5 6 -0.000001479 0.000012774 0.000002416 6 6 0.000007619 -0.000028776 0.000015425 7 7 -0.000019503 0.000020113 0.000001252 8 6 0.000015142 0.000023326 0.000038935 9 1 -0.000010429 0.000014271 -0.000013056 10 1 -0.000020911 -0.000013567 -0.000001949 11 1 -0.000007015 -0.000000197 0.000019466 12 8 -0.000017455 0.000034888 -0.000032410 13 1 0.000002258 -0.000000461 0.000000310 14 1 0.000001269 0.000000349 -0.000000161 15 1 0.000003628 -0.000000759 -0.000002413 ------------------------------------------------------------------- Cartesian Forces: Max 0.005109121 RMS 0.001655717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004131651 RMS 0.000760102 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 61 out of 73 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= -1.57D-04 DEPred=-1.61D-04 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 8.6621D-01 3.8235D-01 Trust test= 9.77D-01 RLast= 1.27D-01 DXMaxT set to 5.15D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00157 0.01335 0.01708 0.01795 0.01866 Eigenvalues --- 0.02444 0.02783 0.03038 0.03534 0.03733 Eigenvalues --- 0.03880 0.11419 0.12037 0.12252 0.13389 Eigenvalues --- 0.13838 0.14984 0.15677 0.19824 0.21073 Eigenvalues --- 0.22650 0.24141 0.25727 0.29325 0.34543 Eigenvalues --- 0.34911 0.35123 0.35370 0.35475 0.42704 Eigenvalues --- 0.43361 0.44573 0.46542 0.47510 0.48558 Eigenvalues --- 0.52254 0.58538 0.893541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.69718426D-07 EMin= 1.56736215D-03 Quartic linear search produced a step of -0.01003. Iteration 1 RMS(Cart)= 0.00270243 RMS(Int)= 0.00002136 Iteration 2 RMS(Cart)= 0.00001562 RMS(Int)= 0.00001250 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001250 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58253 0.00006 0.00000 -0.00010 -0.00010 2.58243 R2 1.90993 0.00002 0.00000 -0.00004 -0.00004 1.90989 R3 1.90579 0.00001 0.00000 -0.00006 -0.00006 1.90573 R4 2.84574 0.00001 0.00002 -0.00002 0.00001 2.84574 R5 2.31051 -0.00001 -0.00001 0.00003 0.00002 2.31054 R6 2.64556 -0.00004 -0.00001 0.00007 0.00006 2.64562 R7 2.64356 -0.00004 -0.00001 -0.00006 -0.00007 2.64349 R8 2.52905 0.00000 0.00000 -0.00002 -0.00002 2.52903 R9 2.05917 0.00000 0.00000 -0.00004 -0.00004 2.05913 R10 2.64130 0.00002 0.00000 -0.00010 -0.00010 2.64121 R11 2.62830 0.00001 0.00000 0.00007 0.00007 2.62837 R12 2.05204 0.00000 0.00000 0.00000 0.00000 2.05204 R13 2.52801 0.00005 0.00001 0.00006 0.00007 2.52808 R14 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R15 2.05238 -0.00001 0.00000 -0.00001 -0.00001 2.05237 A1 2.06886 0.00000 0.00000 0.00028 0.00022 2.06908 A2 2.13490 0.00000 -0.00002 0.00052 0.00043 2.13534 A3 2.07731 0.00000 -0.00001 0.00048 0.00041 2.07772 A4 2.00475 0.00004 -0.00001 -0.00017 -0.00018 2.00457 A5 2.14723 0.00007 0.00002 -0.00015 -0.00013 2.14710 A6 2.12994 0.00000 0.00001 0.00039 0.00040 2.13034 A7 2.12906 -0.00005 -0.00004 -0.00040 -0.00044 2.12861 A8 2.08921 0.00008 0.00005 0.00056 0.00060 2.08981 A9 2.05691 0.00014 0.00003 -0.00008 -0.00005 2.05686 A10 2.16411 -0.00006 -0.00001 0.00002 0.00001 2.16412 A11 2.09555 0.00003 0.00000 -0.00010 -0.00010 2.09546 A12 2.02349 0.00003 0.00001 0.00008 0.00009 2.02358 A13 2.06869 0.00000 0.00000 0.00000 0.00000 2.06870 A14 2.10018 0.00000 0.00000 0.00007 0.00007 2.10026 A15 2.11423 0.00000 0.00000 -0.00007 -0.00008 2.11415 A16 2.15800 0.00002 0.00000 -0.00003 -0.00003 2.15797 A17 2.10063 -0.00001 0.00000 0.00007 0.00006 2.10070 A18 2.02451 -0.00002 0.00000 -0.00003 -0.00004 2.02447 A19 2.04459 -0.00001 0.00000 0.00002 0.00002 2.04461 A20 2.07264 -0.00006 -0.00001 0.00007 0.00006 2.07270 A21 2.09013 0.00001 0.00003 -0.00010 -0.00007 2.09005 A22 2.12042 0.00005 -0.00001 0.00003 0.00002 2.12043 D1 3.09515 -0.00113 -0.00037 0.00822 0.00785 3.10300 D2 -0.09948 0.00116 0.00009 0.00974 0.00982 -0.08966 D3 0.02418 -0.00116 0.00012 -0.01309 -0.01298 0.01120 D4 3.11273 0.00113 0.00058 -0.01158 -0.01100 3.10173 D5 -1.04720 0.00413 0.00000 0.00000 0.00000 -1.04720 D6 2.23304 0.00265 -0.00032 -0.00066 -0.00098 2.23206 D7 2.14685 0.00187 -0.00046 -0.00148 -0.00194 2.14491 D8 -0.85610 0.00039 -0.00077 -0.00214 -0.00292 -0.85901 D9 -3.05210 -0.00076 -0.00014 -0.00076 -0.00090 -3.05300 D10 0.08062 -0.00083 -0.00013 -0.00053 -0.00067 0.07995 D11 -0.04670 0.00069 0.00017 -0.00006 0.00011 -0.04659 D12 3.08602 0.00062 0.00018 0.00017 0.00035 3.08637 D13 3.06707 0.00075 0.00013 0.00043 0.00056 3.06763 D14 -0.07138 0.00084 0.00015 0.00043 0.00057 -0.07081 D15 0.05845 -0.00066 -0.00017 -0.00018 -0.00035 0.05810 D16 -3.08000 -0.00057 -0.00016 -0.00018 -0.00033 -3.08033 D17 0.00678 -0.00028 -0.00006 0.00023 0.00017 0.00694 D18 -3.12628 -0.00021 -0.00007 0.00001 -0.00006 -3.12633 D19 -0.00713 0.00017 0.00005 -0.00007 -0.00003 -0.00716 D20 -3.13747 -0.00003 0.00000 -0.00006 -0.00007 -3.13754 D21 3.12083 0.00024 0.00007 -0.00005 0.00002 3.12084 D22 -0.00951 0.00005 0.00002 -0.00004 -0.00002 -0.00954 D23 -0.03383 0.00026 0.00007 0.00024 0.00031 -0.03352 D24 3.10456 0.00017 0.00006 0.00024 0.00029 3.10486 D25 3.12151 0.00019 0.00005 0.00021 0.00026 3.12178 D26 -0.02328 0.00010 0.00004 0.00021 0.00025 -0.02303 D27 0.02099 -0.00017 -0.00005 -0.00016 -0.00021 0.02078 D28 -3.13141 0.00002 -0.00001 -0.00017 -0.00017 -3.13158 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.009847 0.001800 NO RMS Displacement 0.002701 0.001200 NO Predicted change in Energy=-4.636149D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.614109 0.466451 0.804064 2 6 0 0.486226 -0.343134 0.767596 3 6 0 1.497601 -0.085813 1.853253 4 6 0 2.132069 1.153945 1.996280 5 6 0 2.946174 -0.902438 3.584787 6 6 0 3.488221 0.383393 3.664134 7 7 0 3.105426 1.398669 2.881575 8 6 0 1.947085 -1.145499 2.648161 9 1 0 1.515998 -2.134349 2.522120 10 1 0 -1.312823 0.364701 0.080947 11 1 0 -0.731280 1.186603 1.500241 12 8 0 0.622379 -1.246129 -0.045435 13 1 0 1.845947 1.990258 1.359071 14 1 0 4.274333 0.605781 4.383885 15 1 0 3.310931 -1.692439 4.234411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366563 0.000000 3 C 2.421799 1.505903 0.000000 4 C 3.071728 2.541595 1.400001 0.000000 5 C 4.720369 3.781630 2.400719 2.723019 0.000000 6 C 5.001600 4.234353 2.731668 2.283558 1.397667 7 N 4.361195 3.789854 2.417898 1.338306 2.411423 8 C 3.543838 2.512851 1.398874 2.397209 1.390873 9 H 3.775345 2.710578 2.155046 3.386580 2.166164 10 H 1.010670 2.051608 3.352986 4.019786 5.658762 11 H 1.008470 2.087867 2.590670 2.906181 4.715198 12 O 2.276725 1.222684 2.391101 3.494011 4.323963 13 H 2.946505 2.764671 2.162320 1.089642 3.812086 14 H 6.060643 5.322381 3.820032 3.254296 2.162704 15 H 5.642164 4.671015 3.396958 3.807998 1.085891 6 7 8 9 10 6 C 0.000000 7 N 1.337802 0.000000 8 C 2.396834 2.805178 0.000000 9 H 3.396010 3.890720 1.086069 0.000000 10 H 5.990793 5.332310 4.415687 4.495198 0.000000 11 H 4.809550 4.083304 3.732299 4.138021 1.740147 12 O 4.962791 4.661316 3.003403 2.860040 2.521062 13 H 3.254596 2.062591 3.391895 4.298131 3.775429 14 H 1.088793 2.062026 3.390547 4.310788 7.056182 15 H 2.160030 3.380435 2.162269 2.519723 6.546922 11 12 13 14 15 11 H 0.000000 12 O 3.184288 0.000000 13 H 2.703311 3.734161 0.000000 14 H 5.805939 6.032016 4.118657 0.000000 15 H 5.666043 5.073912 4.896531 2.496458 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8715588 1.1744303 0.9852131 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.6208324469 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.75D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.002404 0.002491 -0.002563 Rot= 1.000000 -0.000040 0.000183 0.000176 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.982683758 A.U. after 9 cycles NFock= 9 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001768984 0.002592542 -0.002300748 2 6 -0.003898945 -0.002972862 0.004356667 3 6 0.005091596 -0.000853350 -0.004544152 4 6 -0.002950281 0.001233512 0.002461501 5 6 -0.000019245 -0.000019284 -0.000010984 6 6 0.000009461 0.000006834 0.000002057 7 7 0.000001090 -0.000003367 0.000001386 8 6 0.000003491 0.000002059 0.000002682 9 1 -0.000001698 -0.000003273 -0.000002334 10 1 -0.000012690 -0.000003186 -0.000011495 11 1 0.000002073 0.000007282 0.000022230 12 8 0.000006035 0.000016781 0.000015251 13 1 -0.000001333 -0.000002960 0.000001268 14 1 -0.000001964 -0.000003837 0.000003916 15 1 0.000003425 0.000003109 0.000002754 ------------------------------------------------------------------- Cartesian Forces: Max 0.005091596 RMS 0.001644880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004121918 RMS 0.000758132 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 61 out of 73 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= -5.78D-07 DEPred=-4.64D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 2.16D-02 DXMaxT set to 5.15D-01 ITU= 0 1 0 Eigenvalues --- 0.00106 0.01390 0.01710 0.01794 0.01870 Eigenvalues --- 0.02445 0.02784 0.03039 0.03536 0.03727 Eigenvalues --- 0.03895 0.11412 0.12039 0.12307 0.13382 Eigenvalues --- 0.13847 0.15424 0.15686 0.19819 0.21107 Eigenvalues --- 0.22651 0.24100 0.25730 0.29347 0.34705 Eigenvalues --- 0.34933 0.35127 0.35372 0.35507 0.42695 Eigenvalues --- 0.43118 0.44587 0.46635 0.47509 0.48530 Eigenvalues --- 0.52268 0.58540 0.893911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.19219483D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35130 -0.35130 Iteration 1 RMS(Cart)= 0.00123146 RMS(Int)= 0.00000928 Iteration 2 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000820 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000820 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58243 0.00006 -0.00003 0.00010 0.00006 2.58249 R2 1.90989 0.00002 -0.00001 0.00002 0.00001 1.90990 R3 1.90573 0.00002 -0.00002 0.00003 0.00001 1.90574 R4 2.84574 0.00000 0.00000 -0.00001 -0.00001 2.84573 R5 2.31054 -0.00002 0.00001 -0.00003 -0.00002 2.31052 R6 2.64562 -0.00003 0.00002 -0.00001 0.00001 2.64563 R7 2.64349 -0.00004 -0.00003 0.00003 0.00001 2.64350 R8 2.52903 0.00000 -0.00001 0.00001 0.00001 2.52904 R9 2.05913 0.00000 -0.00001 -0.00001 -0.00002 2.05910 R10 2.64121 0.00005 -0.00003 0.00004 0.00001 2.64122 R11 2.62837 -0.00001 0.00002 -0.00003 -0.00001 2.62836 R12 2.05204 0.00000 0.00000 0.00000 0.00000 2.05204 R13 2.52808 0.00004 0.00002 -0.00002 0.00000 2.52808 R14 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R15 2.05237 0.00000 0.00000 0.00001 0.00001 2.05238 A1 2.06908 0.00000 0.00008 0.00010 0.00014 2.06922 A2 2.13534 -0.00001 0.00015 -0.00008 0.00004 2.13537 A3 2.07772 0.00001 0.00014 0.00012 0.00023 2.07795 A4 2.00457 0.00004 -0.00006 0.00001 -0.00006 2.00451 A5 2.14710 0.00012 -0.00004 0.00009 0.00004 2.14715 A6 2.13034 -0.00005 0.00014 -0.00009 0.00005 2.13039 A7 2.12861 0.00000 -0.00016 0.00009 -0.00006 2.12855 A8 2.08981 0.00000 0.00021 -0.00018 0.00003 2.08985 A9 2.05686 0.00016 -0.00002 0.00003 0.00002 2.05688 A10 2.16412 -0.00008 0.00000 -0.00003 -0.00003 2.16409 A11 2.09546 0.00003 -0.00003 -0.00002 -0.00005 2.09540 A12 2.02358 0.00004 0.00003 0.00005 0.00008 2.02366 A13 2.06870 0.00000 0.00000 -0.00001 -0.00001 2.06869 A14 2.10026 -0.00001 0.00003 -0.00006 -0.00003 2.10022 A15 2.11415 0.00001 -0.00003 0.00007 0.00004 2.11419 A16 2.15797 0.00003 -0.00001 0.00001 0.00000 2.15797 A17 2.10070 -0.00002 0.00002 -0.00004 -0.00001 2.10068 A18 2.02447 -0.00001 -0.00001 0.00002 0.00001 2.02448 A19 2.04461 -0.00001 0.00001 0.00001 0.00001 2.04463 A20 2.07270 -0.00008 0.00002 -0.00002 0.00000 2.07269 A21 2.09005 0.00004 -0.00003 0.00004 0.00001 2.09007 A22 2.12043 0.00004 0.00001 -0.00002 -0.00001 2.12042 D1 3.10300 -0.00113 0.00276 0.00125 0.00401 3.10701 D2 -0.08966 0.00114 0.00345 0.00136 0.00481 -0.08484 D3 0.01120 -0.00114 -0.00456 -0.00223 -0.00679 0.00441 D4 3.10173 0.00112 -0.00387 -0.00212 -0.00599 3.09574 D5 -1.04720 0.00412 0.00000 0.00000 0.00000 -1.04720 D6 2.23206 0.00265 -0.00034 0.00045 0.00011 2.23217 D7 2.14491 0.00188 -0.00068 -0.00011 -0.00079 2.14412 D8 -0.85901 0.00041 -0.00102 0.00034 -0.00069 -0.85970 D9 -3.05300 -0.00074 -0.00032 0.00040 0.00009 -3.05291 D10 0.07995 -0.00081 -0.00023 0.00038 0.00015 0.08010 D11 -0.04659 0.00069 0.00004 -0.00005 -0.00001 -0.04660 D12 3.08637 0.00061 0.00012 -0.00007 0.00005 3.08641 D13 3.06763 0.00074 0.00020 -0.00030 -0.00010 3.06753 D14 -0.07081 0.00083 0.00020 -0.00028 -0.00008 -0.07088 D15 0.05810 -0.00065 -0.00012 0.00013 0.00001 0.05811 D16 -3.08033 -0.00056 -0.00012 0.00015 0.00003 -3.08030 D17 0.00694 -0.00028 0.00006 -0.00004 0.00002 0.00697 D18 -3.12633 -0.00021 -0.00002 -0.00002 -0.00004 -3.12637 D19 -0.00716 0.00017 -0.00001 0.00003 0.00002 -0.00714 D20 -3.13754 -0.00003 -0.00002 0.00001 -0.00001 -3.13755 D21 3.12084 0.00024 0.00001 -0.00002 -0.00002 3.12082 D22 -0.00954 0.00005 -0.00001 -0.00004 -0.00005 -0.00958 D23 -0.03352 0.00026 0.00011 -0.00012 -0.00001 -0.03353 D24 3.10486 0.00017 0.00010 -0.00014 -0.00003 3.10482 D25 3.12178 0.00019 0.00009 -0.00006 0.00003 3.12180 D26 -0.02303 0.00010 0.00009 -0.00008 0.00000 -0.02303 D27 0.02078 -0.00016 -0.00007 0.00005 -0.00002 0.02075 D28 -3.13158 0.00002 -0.00006 0.00006 0.00000 -3.13158 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004703 0.001800 NO RMS Displacement 0.001232 0.001200 NO Predicted change in Energy=-9.014530D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.613274 0.467529 0.803058 2 6 0 0.486703 -0.342618 0.767066 3 6 0 1.497859 -0.085486 1.852962 4 6 0 2.132802 1.154057 1.995808 5 6 0 2.945737 -0.902306 3.584984 6 6 0 3.488301 0.383325 3.664128 7 7 0 3.106075 1.398576 2.881258 8 6 0 1.946744 -1.145175 2.648213 9 1 0 1.515299 -2.133892 2.522311 10 1 0 -1.313627 0.363653 0.081826 11 1 0 -0.732999 1.184114 1.502481 12 8 0 0.623047 -1.245341 -0.046217 13 1 0 1.847076 1.990297 1.358347 14 1 0 4.274352 0.605551 4.383998 15 1 0 3.310082 -1.692283 4.234868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366596 0.000000 3 C 2.421778 1.505896 0.000000 4 C 3.071629 2.541551 1.400009 0.000000 5 C 4.720395 3.781635 2.400718 2.723045 0.000000 6 C 5.001573 4.234330 2.731660 2.283572 1.397672 7 N 4.361115 3.789812 2.417890 1.338309 2.411431 8 C 3.543883 2.512873 1.398879 2.397231 1.390868 9 H 3.775453 2.710638 2.155064 3.386610 2.166156 10 H 1.010673 2.051722 3.353074 4.020689 5.658353 11 H 1.008475 2.087923 2.590646 2.908107 4.714135 12 O 2.276770 1.222672 2.391117 3.493757 4.324140 13 H 2.946267 2.764547 2.162284 1.089629 3.812102 14 H 6.060616 5.322359 3.820024 3.254312 2.162700 15 H 5.642236 4.671051 3.396973 3.808022 1.085891 6 7 8 9 10 6 C 0.000000 7 N 1.337804 0.000000 8 C 2.396830 2.805179 0.000000 9 H 3.396007 3.890725 1.086075 0.000000 10 H 5.990976 5.333071 4.415079 4.494054 0.000000 11 H 4.809714 4.084789 3.730859 4.135706 1.740272 12 O 4.962751 4.661098 3.003692 2.860590 2.521103 13 H 3.254628 2.062636 3.391883 4.298118 3.776973 14 H 1.088794 2.062035 3.390538 4.310777 7.056395 15 H 2.160012 3.380428 2.162289 2.519745 6.546244 11 12 13 14 15 11 H 0.000000 12 O 3.184270 0.000000 13 H 2.706934 3.733684 0.000000 14 H 5.806155 6.031968 4.118707 0.000000 15 H 5.664459 5.074210 4.896545 2.496417 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8714954 1.1743630 0.9852715 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.6190699533 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.75D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.001205 0.001080 -0.001121 Rot= 1.000000 0.000014 0.000091 0.000103 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.982683858 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001799558 0.002563357 -0.002286847 2 6 -0.003943807 -0.002936082 0.004360862 3 6 0.005102389 -0.000858030 -0.004544144 4 6 -0.002955299 0.001235389 0.002463837 5 6 -0.000009914 -0.000011504 -0.000006151 6 6 0.000003375 0.000004616 0.000001412 7 7 0.000002851 -0.000003959 0.000002559 8 6 -0.000003095 0.000000614 -0.000004312 9 1 -0.000000179 -0.000002098 -0.000001128 10 1 -0.000001740 0.000002541 -0.000004875 11 1 0.000001855 0.000003019 0.000004785 12 8 0.000005598 0.000006797 0.000007031 13 1 -0.000000751 -0.000001714 0.000002389 14 1 -0.000001238 -0.000003115 0.000002672 15 1 0.000000398 0.000000170 0.000001909 ------------------------------------------------------------------- Cartesian Forces: Max 0.005102389 RMS 0.001646418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004127328 RMS 0.000759079 Search for a local minimum. Step number 4 out of a maximum of 75 on scan point 61 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.00D-07 DEPred=-9.01D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.11D-02 DXMaxT set to 5.15D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00095 0.01372 0.01714 0.01795 0.01869 Eigenvalues --- 0.02446 0.02785 0.03042 0.03536 0.03735 Eigenvalues --- 0.03886 0.11401 0.12039 0.12251 0.13374 Eigenvalues --- 0.13845 0.15566 0.15695 0.19823 0.21199 Eigenvalues --- 0.22654 0.24120 0.25742 0.29341 0.34722 Eigenvalues --- 0.34943 0.35126 0.35372 0.35521 0.42397 Eigenvalues --- 0.42940 0.44581 0.46573 0.47384 0.48415 Eigenvalues --- 0.52274 0.58547 0.893591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.18493240D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34500 -0.43911 0.09410 Iteration 1 RMS(Cart)= 0.00019196 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000127 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58249 0.00001 0.00003 -0.00001 0.00002 2.58251 R2 1.90990 0.00000 0.00001 0.00000 0.00001 1.90990 R3 1.90574 0.00000 0.00001 0.00000 0.00001 1.90575 R4 2.84573 0.00000 0.00000 0.00001 0.00000 2.84573 R5 2.31052 -0.00001 -0.00001 0.00000 -0.00001 2.31050 R6 2.64563 -0.00003 0.00000 0.00000 0.00000 2.64563 R7 2.64350 -0.00004 0.00001 -0.00001 0.00000 2.64350 R8 2.52904 0.00000 0.00000 0.00000 0.00001 2.52904 R9 2.05910 0.00000 0.00000 0.00000 -0.00001 2.05909 R10 2.64122 0.00004 0.00001 0.00001 0.00002 2.64124 R11 2.62836 0.00000 -0.00001 0.00000 -0.00001 2.62835 R12 2.05204 0.00000 0.00000 0.00000 0.00000 2.05204 R13 2.52808 0.00003 -0.00001 0.00000 -0.00001 2.52808 R14 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R15 2.05238 0.00000 0.00000 0.00000 0.00000 2.05239 A1 2.06922 0.00000 0.00003 0.00000 0.00004 2.06925 A2 2.13537 0.00000 -0.00003 0.00000 -0.00002 2.13535 A3 2.07795 0.00000 0.00004 -0.00001 0.00004 2.07799 A4 2.00451 0.00003 0.00000 0.00000 -0.00001 2.00451 A5 2.14715 0.00012 0.00003 0.00001 0.00004 2.14719 A6 2.13039 -0.00005 -0.00002 -0.00001 -0.00003 2.13036 A7 2.12855 0.00000 0.00002 0.00000 0.00002 2.12857 A8 2.08985 0.00000 -0.00005 0.00000 -0.00005 2.08980 A9 2.05688 0.00016 0.00001 0.00000 0.00001 2.05689 A10 2.16409 -0.00008 -0.00001 0.00000 -0.00001 2.16408 A11 2.09540 0.00003 -0.00001 -0.00001 -0.00002 2.09538 A12 2.02366 0.00004 0.00002 0.00001 0.00003 2.02369 A13 2.06869 0.00000 0.00000 0.00000 0.00000 2.06869 A14 2.10022 0.00000 -0.00002 -0.00002 -0.00004 2.10018 A15 2.11419 0.00000 0.00002 0.00002 0.00004 2.11423 A16 2.15797 0.00003 0.00000 0.00000 0.00000 2.15797 A17 2.10068 -0.00002 -0.00001 0.00000 -0.00001 2.10067 A18 2.02448 -0.00002 0.00001 0.00000 0.00001 2.02449 A19 2.04463 -0.00001 0.00000 0.00000 0.00000 2.04463 A20 2.07269 -0.00008 -0.00001 0.00000 -0.00001 2.07269 A21 2.09007 0.00004 0.00001 0.00001 0.00002 2.09008 A22 2.12042 0.00004 -0.00001 0.00000 -0.00001 2.12041 D1 3.10701 -0.00113 0.00065 -0.00003 0.00062 3.10763 D2 -0.08484 0.00113 0.00074 0.00002 0.00076 -0.08409 D3 0.00441 -0.00113 -0.00112 -0.00005 -0.00117 0.00324 D4 3.09574 0.00113 -0.00103 0.00000 -0.00103 3.09471 D5 -1.04720 0.00413 0.00000 0.00000 0.00000 -1.04720 D6 2.23217 0.00266 0.00013 0.00001 0.00013 2.23230 D7 2.14412 0.00188 -0.00009 -0.00005 -0.00014 2.14398 D8 -0.85970 0.00041 0.00004 -0.00004 -0.00001 -0.85971 D9 -3.05291 -0.00074 0.00012 0.00001 0.00013 -3.05278 D10 0.08010 -0.00082 0.00011 0.00004 0.00015 0.08025 D11 -0.04660 0.00069 -0.00001 0.00001 -0.00001 -0.04661 D12 3.08641 0.00062 -0.00002 0.00003 0.00002 3.08643 D13 3.06753 0.00075 -0.00009 -0.00001 -0.00010 3.06743 D14 -0.07088 0.00084 -0.00008 0.00000 -0.00008 -0.07096 D15 0.05811 -0.00065 0.00003 0.00000 0.00003 0.05814 D16 -3.08030 -0.00056 0.00004 0.00001 0.00005 -3.08025 D17 0.00697 -0.00028 -0.00001 0.00000 -0.00001 0.00695 D18 -3.12637 -0.00021 -0.00001 -0.00003 -0.00004 -3.12640 D19 -0.00714 0.00017 0.00001 0.00000 0.00001 -0.00713 D20 -3.13755 -0.00003 0.00000 0.00000 0.00001 -3.13754 D21 3.12082 0.00024 -0.00001 0.00001 0.00000 3.12083 D22 -0.00958 0.00005 -0.00001 0.00001 0.00000 -0.00959 D23 -0.03353 0.00026 -0.00003 0.00000 -0.00003 -0.03356 D24 3.10482 0.00017 -0.00004 -0.00001 -0.00005 3.10477 D25 3.12180 0.00019 -0.00001 -0.00001 -0.00002 3.12178 D26 -0.02303 0.00010 -0.00002 -0.00002 -0.00004 -0.02307 D27 0.02075 -0.00016 0.00001 0.00000 0.00001 0.02076 D28 -3.13158 0.00002 0.00002 0.00000 0.00002 -3.13156 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000755 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-1.267746D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3666 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0107 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0085 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5059 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2227 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3989 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3383 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0896 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3977 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3909 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3378 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0861 -DE/DX = 0.0 ! ! A1 A(2,1,10) 118.5574 -DE/DX = 0.0 ! ! A2 A(2,1,11) 122.348 -DE/DX = 0.0 ! ! A3 A(10,1,11) 119.0576 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.8502 -DE/DX = 0.0 ! ! A5 A(1,2,12) 123.0224 -DE/DX = 0.0001 ! ! A6 A(3,2,12) 122.0624 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.957 -DE/DX = 0.0 ! ! A8 A(2,3,8) 119.7393 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.8504 -DE/DX = 0.0002 ! ! A10 A(3,4,7) 123.9933 -DE/DX = -0.0001 ! ! A11 A(3,4,13) 120.0578 -DE/DX = 0.0 ! ! A12 A(7,4,13) 115.9472 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.5272 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.3338 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.1343 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.6427 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.3601 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.9943 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.1485 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.7566 -DE/DX = -0.0001 ! ! A21 A(3,8,9) 119.7519 -DE/DX = 0.0 ! ! A22 A(5,8,9) 121.4912 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 178.0186 -DE/DX = -0.0011 ! ! D2 D(10,1,2,12) -4.8611 -DE/DX = 0.0011 ! ! D3 D(11,1,2,3) 0.2525 -DE/DX = -0.0011 ! ! D4 D(11,1,2,12) 177.3728 -DE/DX = 0.0011 ! ! D5 D(1,2,3,4) -59.9999 -DE/DX = 0.0041 ! ! D6 D(1,2,3,8) 127.8937 -DE/DX = 0.0027 ! ! D7 D(12,2,3,4) 122.8491 -DE/DX = 0.0019 ! ! D8 D(12,2,3,8) -49.2572 -DE/DX = 0.0004 ! ! D9 D(2,3,4,7) -174.9189 -DE/DX = -0.0007 ! ! D10 D(2,3,4,13) 4.5894 -DE/DX = -0.0008 ! ! D11 D(8,3,4,7) -2.67 -DE/DX = 0.0007 ! ! D12 D(8,3,4,13) 176.8384 -DE/DX = 0.0006 ! ! D13 D(2,3,8,5) 175.7564 -DE/DX = 0.0007 ! ! D14 D(2,3,8,9) -4.0612 -DE/DX = 0.0008 ! ! D15 D(4,3,8,5) 3.3292 -DE/DX = -0.0007 ! ! D16 D(4,3,8,9) -176.4884 -DE/DX = -0.0006 ! ! D17 D(3,4,7,6) 0.3991 -DE/DX = -0.0003 ! ! D18 D(13,4,7,6) -179.1277 -DE/DX = -0.0002 ! ! D19 D(8,5,6,7) -0.4091 -DE/DX = 0.0002 ! ! D20 D(8,5,6,14) -179.7683 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) 178.8101 -DE/DX = 0.0002 ! ! D22 D(15,5,6,14) -0.5491 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) -1.9211 -DE/DX = 0.0003 ! ! D24 D(6,5,8,9) 177.8932 -DE/DX = 0.0002 ! ! D25 D(15,5,8,3) 178.8662 -DE/DX = 0.0002 ! ! D26 D(15,5,8,9) -1.3195 -DE/DX = 0.0001 ! ! D27 D(5,6,7,4) 1.189 -DE/DX = -0.0002 ! ! D28 D(14,6,7,4) -179.4262 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01399857 RMS(Int)= 0.00799357 Iteration 2 RMS(Cart)= 0.00017964 RMS(Int)= 0.00799283 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00799283 Iteration 1 RMS(Cart)= 0.00761329 RMS(Int)= 0.00435947 Iteration 2 RMS(Cart)= 0.00414769 RMS(Int)= 0.00486984 Iteration 3 RMS(Cart)= 0.00226126 RMS(Int)= 0.00550073 Iteration 4 RMS(Cart)= 0.00123324 RMS(Int)= 0.00591694 Iteration 5 RMS(Cart)= 0.00067271 RMS(Int)= 0.00616075 Iteration 6 RMS(Cart)= 0.00036698 RMS(Int)= 0.00629812 Iteration 7 RMS(Cart)= 0.00020021 RMS(Int)= 0.00637427 Iteration 8 RMS(Cart)= 0.00010923 RMS(Int)= 0.00641615 Iteration 9 RMS(Cart)= 0.00005960 RMS(Int)= 0.00643911 Iteration 10 RMS(Cart)= 0.00003251 RMS(Int)= 0.00645166 Iteration 11 RMS(Cart)= 0.00001774 RMS(Int)= 0.00645852 Iteration 12 RMS(Cart)= 0.00000968 RMS(Int)= 0.00646226 Iteration 13 RMS(Cart)= 0.00000528 RMS(Int)= 0.00646430 Iteration 14 RMS(Cart)= 0.00000288 RMS(Int)= 0.00646542 Iteration 15 RMS(Cart)= 0.00000157 RMS(Int)= 0.00646603 Iteration 16 RMS(Cart)= 0.00000086 RMS(Int)= 0.00646636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.595644 0.490227 0.790667 2 6 0 0.470959 -0.364336 0.784543 3 6 0 1.498095 -0.102780 1.854288 4 6 0 2.108223 1.147832 2.005573 5 6 0 2.958350 -0.905869 3.580512 6 6 0 3.483656 0.387146 3.662409 7 7 0 3.081858 1.401790 2.887972 8 6 0 1.958805 -1.158812 2.647000 9 1 0 1.537685 -2.151934 2.520750 10 1 0 -1.293273 0.397459 0.065279 11 1 0 -0.693179 1.226715 1.472729 12 8 0 0.591239 -1.276021 -0.021253 13 1 0 1.802825 1.984326 1.377613 14 1 0 4.269294 0.617202 4.380272 15 1 0 3.335285 -1.692946 4.226737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366733 0.000000 3 C 2.422125 1.505912 0.000000 4 C 3.036337 2.541299 1.399705 0.000000 5 C 4.728974 3.781245 2.399406 2.724121 0.000000 6 C 4.989811 4.233577 2.729795 2.283760 1.398050 7 N 4.330550 3.789513 2.416721 1.338315 2.412501 8 C 3.562375 2.512692 1.398517 2.398825 1.390869 9 H 3.811206 2.710686 2.155173 3.388123 2.166579 10 H 1.010683 2.051875 3.352988 3.987228 5.668495 11 H 1.008532 2.088124 2.591298 2.852718 4.724863 12 O 2.277617 1.222679 2.390928 3.504901 4.325846 13 H 2.886086 2.764383 2.162427 1.089644 3.813297 14 H 6.047231 5.321656 3.818182 3.254379 2.162854 15 H 5.659066 4.671002 3.395940 3.809103 1.085899 6 7 8 9 10 6 C 0.000000 7 N 1.338169 0.000000 8 C 2.397126 2.806422 0.000000 9 H 3.396634 3.892079 1.086081 0.000000 10 H 5.979842 5.302646 4.434329 4.532446 0.000000 11 H 4.790148 4.035402 3.755352 4.182149 1.740315 12 O 4.970068 4.673056 3.000592 2.850397 2.521787 13 H 3.255222 2.063119 3.393375 4.299501 3.718359 14 H 1.088797 2.062169 3.390696 4.311337 7.043409 15 H 2.160385 3.381406 2.162306 2.520403 6.565903 11 12 13 14 15 11 H 0.000000 12 O 3.185185 0.000000 13 H 2.610183 3.748951 0.000000 14 H 5.783722 6.040348 4.119279 0.000000 15 H 5.686607 5.074351 4.897782 2.496544 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8668232 1.1813793 0.9816536 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.7178648636 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.73D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.017447 -0.020858 0.012785 Rot= 0.999998 0.001664 -0.000908 0.000315 Ang= 0.22 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.983316551 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001082166 0.001416628 -0.001459815 2 6 -0.000083872 0.001239099 0.000547953 3 6 0.001566508 -0.001471400 -0.002756449 4 6 -0.002104777 0.000818861 0.002409630 5 6 0.000194327 0.000145131 -0.000091783 6 6 -0.000170125 -0.000006788 -0.000018393 7 7 0.000034698 -0.000188298 0.000124068 8 6 0.000934190 0.000064784 -0.000244811 9 1 -0.000030513 0.000081211 -0.000103521 10 1 0.000066538 -0.000038778 0.000059609 11 1 -0.000267950 -0.000349541 0.000159816 12 8 -0.001435965 -0.001684349 0.001447160 13 1 0.000202419 -0.000067742 -0.000094354 14 1 0.000010937 -0.000009735 -0.000033287 15 1 0.000001418 0.000050918 0.000054177 ------------------------------------------------------------------- Cartesian Forces: Max 0.002756449 RMS 0.000926917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002680567 RMS 0.000589070 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 62 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00095 0.01367 0.01714 0.01795 0.01869 Eigenvalues --- 0.02445 0.02785 0.03042 0.03536 0.03733 Eigenvalues --- 0.03883 0.11400 0.12039 0.12253 0.13379 Eigenvalues --- 0.13845 0.15580 0.15704 0.19838 0.21214 Eigenvalues --- 0.22655 0.24142 0.25738 0.29342 0.34728 Eigenvalues --- 0.34944 0.35126 0.35372 0.35521 0.42392 Eigenvalues --- 0.42942 0.44587 0.46576 0.47384 0.48416 Eigenvalues --- 0.52283 0.58549 0.893611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.00845308D-04 EMin= 9.52535514D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01626150 RMS(Int)= 0.00045884 Iteration 2 RMS(Cart)= 0.00049879 RMS(Int)= 0.00026388 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00026388 Iteration 1 RMS(Cart)= 0.00000317 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58275 -0.00005 0.00000 -0.00038 -0.00038 2.58237 R2 1.90991 -0.00008 0.00000 -0.00043 -0.00043 1.90949 R3 1.90585 -0.00012 0.00000 -0.00039 -0.00039 1.90546 R4 2.84576 -0.00020 0.00000 -0.00206 -0.00206 2.84371 R5 2.31053 0.00016 0.00000 0.00070 0.00070 2.31123 R6 2.64506 0.00017 0.00000 0.00071 0.00072 2.64578 R7 2.64281 0.00011 0.00000 0.00088 0.00089 2.64370 R8 2.52905 0.00000 0.00000 0.00000 0.00000 2.52904 R9 2.05913 -0.00005 0.00000 -0.00011 -0.00011 2.05902 R10 2.64193 -0.00030 0.00000 -0.00039 -0.00039 2.64154 R11 2.62836 0.00007 0.00000 -0.00040 -0.00040 2.62796 R12 2.05205 0.00000 0.00000 -0.00002 -0.00002 2.05203 R13 2.52877 -0.00030 0.00000 -0.00067 -0.00068 2.52810 R14 2.05753 -0.00002 0.00000 0.00002 0.00002 2.05755 R15 2.05240 -0.00005 0.00000 -0.00019 -0.00019 2.05220 A1 2.06925 -0.00009 0.00000 -0.00012 -0.00131 2.06794 A2 2.13543 0.00012 0.00000 0.00201 0.00082 2.13625 A3 2.07792 -0.00001 0.00000 0.00101 -0.00018 2.07773 A4 2.00480 0.00024 0.00000 0.00183 0.00158 2.00638 A5 2.14831 -0.00034 0.00000 -0.00151 -0.00176 2.14655 A6 2.13007 0.00009 0.00000 -0.00040 -0.00066 2.12941 A7 2.12854 0.00036 0.00000 0.00468 0.00456 2.13310 A8 2.09000 0.00019 0.00000 -0.00435 -0.00446 2.08554 A9 2.05988 -0.00048 0.00000 -0.00283 -0.00292 2.05696 A10 2.16269 0.00018 0.00000 0.00128 0.00129 2.16397 A11 2.09607 -0.00004 0.00000 -0.00046 -0.00046 2.09560 A12 2.02439 -0.00014 0.00000 -0.00083 -0.00083 2.02356 A13 2.06865 0.00003 0.00000 -0.00014 -0.00015 2.06850 A14 2.10026 -0.00007 0.00000 -0.00028 -0.00027 2.09999 A15 2.11421 0.00005 0.00000 0.00040 0.00040 2.11461 A16 2.15861 -0.00006 0.00000 -0.00038 -0.00040 2.15822 A17 2.10037 0.00003 0.00000 0.00015 0.00015 2.10052 A18 2.02418 0.00003 0.00000 0.00020 0.00021 2.02439 A19 2.04444 0.00010 0.00000 0.00006 0.00005 2.04449 A20 2.07129 0.00024 0.00000 0.00145 0.00145 2.07274 A21 2.09077 -0.00024 0.00000 -0.00275 -0.00275 2.08801 A22 2.12112 0.00000 0.00000 0.00131 0.00131 2.12243 D1 3.08364 0.00014 0.00000 0.05330 0.05326 3.13690 D2 -0.06010 -0.00009 0.00000 0.01213 0.01211 -0.04799 D3 -0.02075 -0.00025 0.00000 -0.03857 -0.03855 -0.05930 D4 3.11870 -0.00048 0.00000 -0.07974 -0.07970 3.03900 D5 -0.95993 0.00245 0.00000 0.00000 0.00000 -0.95993 D6 2.28847 0.00168 0.00000 0.02811 0.02813 2.31660 D7 2.18378 0.00268 0.00000 0.04070 0.04070 2.22448 D8 -0.85100 0.00190 0.00000 0.06881 0.06883 -0.78217 D9 -3.06849 -0.00044 0.00000 0.01183 0.01188 -3.05661 D10 0.06293 -0.00060 0.00000 0.01104 0.01108 0.07402 D11 -0.03194 0.00037 0.00000 -0.01592 -0.01591 -0.04785 D12 3.09948 0.00021 0.00000 -0.01670 -0.01671 3.08277 D13 3.08327 0.00044 0.00000 -0.01139 -0.01131 3.07195 D14 -0.05325 0.00050 0.00000 -0.01269 -0.01262 -0.06587 D15 0.04432 -0.00036 0.00000 0.01515 0.01513 0.05945 D16 -3.09219 -0.00030 0.00000 0.01386 0.01382 -3.07837 D17 0.00096 -0.00015 0.00000 0.00598 0.00600 0.00696 D18 -3.13084 0.00000 0.00000 0.00674 0.00677 -3.12407 D19 -0.00359 0.00004 0.00000 -0.00457 -0.00458 -0.00817 D20 -3.13808 -0.00001 0.00000 0.00003 0.00002 -3.13806 D21 3.12590 0.00012 0.00000 -0.00604 -0.00604 3.11986 D22 -0.00858 0.00007 0.00000 -0.00145 -0.00145 -0.01003 D23 -0.02804 0.00017 0.00000 -0.00579 -0.00578 -0.03382 D24 3.10838 0.00011 0.00000 -0.00448 -0.00446 3.10392 D25 3.12575 0.00008 0.00000 -0.00430 -0.00430 3.12145 D26 -0.02101 0.00002 0.00000 -0.00299 -0.00298 -0.02399 D27 0.01734 -0.00005 0.00000 0.00459 0.00459 0.02193 D28 -3.13107 0.00000 0.00000 0.00018 0.00017 -3.13090 Item Value Threshold Converged? Maximum Force 0.001655 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.064920 0.001800 NO RMS Displacement 0.016148 0.001200 NO Predicted change in Energy=-1.536238D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.587207 0.503615 0.769223 2 6 0 0.474972 -0.356031 0.783250 3 6 0 1.491690 -0.091532 1.860664 4 6 0 2.111127 1.154833 2.012694 5 6 0 2.959758 -0.907190 3.576080 6 6 0 3.484979 0.385082 3.666272 7 7 0 3.085683 1.403160 2.895674 8 6 0 1.959483 -1.153596 2.641915 9 1 0 1.540255 -2.146039 2.505335 10 1 0 -1.300283 0.377098 0.064566 11 1 0 -0.706392 1.226470 1.462039 12 8 0 0.577394 -1.300612 0.013101 13 1 0 1.812904 1.993041 1.383677 14 1 0 4.271320 0.610448 4.384871 15 1 0 3.338496 -1.698748 4.215728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366533 0.000000 3 C 2.422242 1.504824 0.000000 4 C 3.041597 2.543864 1.400086 0.000000 5 C 4.738120 3.778603 2.400662 2.723286 0.000000 6 C 4.998965 4.233346 2.731408 2.283486 1.397841 7 N 4.338330 3.791161 2.417885 1.338313 2.411747 8 C 3.569167 2.508889 1.398987 2.397448 1.390658 9 H 3.815868 2.702691 2.153825 3.385904 2.167079 10 H 1.010457 2.050735 3.352714 4.004721 5.668163 11 H 1.008325 2.088225 2.593761 2.871718 4.739444 12 O 2.276675 1.223051 2.389833 3.518511 4.304098 13 H 2.890758 2.769245 2.162439 1.089584 3.812250 14 H 6.057195 5.321467 3.819783 3.254229 2.162767 15 H 5.669210 4.667394 3.397082 3.808243 1.085889 6 7 8 9 10 6 C 0.000000 7 N 1.337812 0.000000 8 C 2.396659 2.805302 0.000000 9 H 3.396514 3.890698 1.085979 0.000000 10 H 5.989247 5.320214 4.428524 4.515776 0.000000 11 H 4.809800 4.057877 3.763471 4.184460 1.739847 12 O 4.963999 4.680933 2.973626 2.802335 2.518537 13 H 3.254476 2.062538 3.392046 4.297027 3.747433 14 H 1.088809 2.061997 3.390329 4.311565 7.054235 15 H 2.160025 3.380575 2.162349 2.521742 6.561977 11 12 13 14 15 11 H 0.000000 12 O 3.183343 0.000000 13 H 2.634507 3.775330 0.000000 14 H 5.805174 6.034038 4.118560 0.000000 15 H 5.700949 5.044232 4.896657 2.496228 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8714086 1.1840968 0.9789440 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.7623227103 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.75D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.001227 -0.003604 0.004413 Rot= 0.999996 0.002271 0.000142 0.001867 Ang= 0.34 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.983468427 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001781572 0.002425371 -0.002396802 2 6 -0.003819336 -0.002718701 0.004453778 3 6 0.005036320 -0.000903509 -0.004556556 4 6 -0.002887335 0.001121646 0.002432746 5 6 0.000016942 0.000030697 0.000015766 6 6 -0.000003387 -0.000049618 0.000013586 7 7 -0.000021583 0.000026541 -0.000003140 8 6 0.000032063 0.000015053 0.000040390 9 1 -0.000008207 0.000010709 0.000000283 10 1 -0.000057984 -0.000032700 -0.000037884 11 1 -0.000016173 0.000034155 0.000068337 12 8 -0.000052719 0.000030743 -0.000012687 13 1 0.000008227 0.000016117 -0.000006655 14 1 -0.000001776 0.000001634 -0.000005126 15 1 -0.000006623 -0.000008138 -0.000006035 ------------------------------------------------------------------- Cartesian Forces: Max 0.005036320 RMS 0.001626836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004012443 RMS 0.000738928 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 62 out of 73 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= -1.52D-04 DEPred=-1.54D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 8.6621D-01 4.2248D-01 Trust test= 9.89D-01 RLast= 1.41D-01 DXMaxT set to 5.15D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00094 0.01404 0.01713 0.01796 0.01872 Eigenvalues --- 0.02445 0.02784 0.03041 0.03537 0.03733 Eigenvalues --- 0.03886 0.11399 0.12041 0.12251 0.13375 Eigenvalues --- 0.13846 0.15561 0.15695 0.19840 0.21186 Eigenvalues --- 0.22656 0.24124 0.25742 0.29340 0.34723 Eigenvalues --- 0.34944 0.35127 0.35372 0.35519 0.42434 Eigenvalues --- 0.42923 0.44581 0.46575 0.47388 0.48424 Eigenvalues --- 0.52280 0.58549 0.893581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.34245932D-06 EMin= 9.36857088D-04 Quartic linear search produced a step of 0.00708. Iteration 1 RMS(Cart)= 0.00528483 RMS(Int)= 0.00009896 Iteration 2 RMS(Cart)= 0.00006924 RMS(Int)= 0.00006298 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006298 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58237 0.00022 0.00000 0.00040 0.00039 2.58277 R2 1.90949 0.00007 0.00000 0.00008 0.00008 1.90956 R3 1.90546 0.00007 0.00000 0.00008 0.00007 1.90553 R4 2.84371 0.00002 -0.00001 0.00001 -0.00001 2.84370 R5 2.31123 -0.00002 0.00000 -0.00009 -0.00009 2.31114 R6 2.64578 -0.00003 0.00001 0.00011 0.00012 2.64590 R7 2.64370 -0.00002 0.00001 -0.00003 -0.00003 2.64367 R8 2.52904 0.00000 0.00000 0.00000 0.00000 2.52905 R9 2.05902 0.00001 0.00000 -0.00007 -0.00007 2.05895 R10 2.64154 0.00000 0.00000 -0.00009 -0.00009 2.64145 R11 2.62796 0.00000 0.00000 0.00003 0.00003 2.62799 R12 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R13 2.52810 0.00006 0.00000 0.00008 0.00007 2.52817 R14 2.05755 0.00000 0.00000 -0.00001 -0.00001 2.05754 R15 2.05220 -0.00001 0.00000 0.00002 0.00002 2.05223 A1 2.06794 -0.00001 -0.00001 -0.00085 -0.00115 2.06679 A2 2.13625 0.00000 0.00001 -0.00078 -0.00106 2.13518 A3 2.07773 0.00001 0.00000 -0.00042 -0.00072 2.07702 A4 2.00638 0.00003 0.00001 -0.00039 -0.00039 2.00600 A5 2.14655 0.00002 -0.00001 -0.00012 -0.00013 2.14642 A6 2.12941 0.00003 0.00000 0.00064 0.00063 2.13004 A7 2.13310 -0.00007 0.00003 -0.00060 -0.00057 2.13253 A8 2.08554 0.00010 -0.00003 0.00065 0.00062 2.08616 A9 2.05696 0.00013 -0.00002 0.00003 0.00001 2.05697 A10 2.16397 -0.00006 0.00001 -0.00010 -0.00009 2.16388 A11 2.09560 0.00004 0.00000 -0.00015 -0.00015 2.09546 A12 2.02356 0.00002 -0.00001 0.00025 0.00024 2.02380 A13 2.06850 0.00000 0.00000 -0.00002 -0.00002 2.06848 A14 2.09999 0.00001 0.00000 0.00006 0.00006 2.10005 A15 2.11461 -0.00001 0.00000 -0.00004 -0.00004 2.11458 A16 2.15822 0.00003 0.00000 0.00002 0.00001 2.15823 A17 2.10052 -0.00001 0.00000 0.00003 0.00003 2.10055 A18 2.02439 -0.00002 0.00000 -0.00005 -0.00004 2.02435 A19 2.04449 -0.00001 0.00000 0.00005 0.00005 2.04454 A20 2.07274 -0.00006 0.00001 0.00003 0.00004 2.07278 A21 2.08801 0.00002 -0.00002 0.00011 0.00009 2.08811 A22 2.12243 0.00004 0.00001 -0.00015 -0.00014 2.12229 D1 3.13690 -0.00108 0.00038 0.01668 0.01704 -3.12925 D2 -0.04799 0.00112 0.00009 0.01997 0.02005 -0.02794 D3 -0.05930 -0.00112 -0.00027 -0.02746 -0.02772 -0.08702 D4 3.03900 0.00108 -0.00056 -0.02416 -0.02472 3.01428 D5 -0.95993 0.00401 0.00000 0.00000 0.00000 -0.95993 D6 2.31660 0.00257 0.00020 -0.00073 -0.00053 2.31607 D7 2.22448 0.00184 0.00029 -0.00324 -0.00295 2.22153 D8 -0.78217 0.00039 0.00049 -0.00396 -0.00348 -0.78565 D9 -3.05661 -0.00075 0.00008 -0.00067 -0.00058 -3.05719 D10 0.07402 -0.00081 0.00008 -0.00029 -0.00022 0.07380 D11 -0.04785 0.00067 -0.00011 0.00009 -0.00002 -0.04787 D12 3.08277 0.00061 -0.00012 0.00047 0.00035 3.08312 D13 3.07195 0.00073 -0.00008 0.00038 0.00030 3.07226 D14 -0.06587 0.00081 -0.00009 0.00030 0.00021 -0.06566 D15 0.05945 -0.00064 0.00011 -0.00026 -0.00015 0.05930 D16 -3.07837 -0.00055 0.00010 -0.00034 -0.00025 -3.07862 D17 0.00696 -0.00027 0.00004 0.00013 0.00017 0.00714 D18 -3.12407 -0.00021 0.00005 -0.00023 -0.00018 -3.12425 D19 -0.00817 0.00016 -0.00003 0.00002 -0.00001 -0.00819 D20 -3.13806 -0.00002 0.00000 -0.00003 -0.00003 -3.13810 D21 3.11986 0.00023 -0.00004 0.00003 -0.00001 3.11985 D22 -0.01003 0.00005 -0.00001 -0.00002 -0.00003 -0.01006 D23 -0.03382 0.00026 -0.00004 0.00021 0.00017 -0.03365 D24 3.10392 0.00017 -0.00003 0.00030 0.00026 3.10419 D25 3.12145 0.00018 -0.00003 0.00020 0.00017 3.12162 D26 -0.02399 0.00010 -0.00002 0.00029 0.00026 -0.02373 D27 0.02193 -0.00016 0.00003 -0.00019 -0.00016 0.02177 D28 -3.13090 0.00002 0.00000 -0.00014 -0.00013 -3.13104 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.019610 0.001800 NO RMS Displacement 0.005287 0.001200 NO Predicted change in Energy=-1.222416D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.583533 0.508150 0.765557 2 6 0 0.477034 -0.353796 0.780629 3 6 0 1.493190 -0.090594 1.858886 4 6 0 2.114347 1.155063 2.010271 5 6 0 2.957914 -0.906573 3.577053 6 6 0 3.484966 0.384956 3.666461 7 7 0 3.088114 1.402840 2.894280 8 6 0 1.958341 -1.152448 2.641972 9 1 0 1.537673 -2.144411 2.506231 10 1 0 -1.303357 0.372823 0.069393 11 1 0 -0.713289 1.216092 1.471801 12 8 0 0.579430 -1.296950 0.008802 13 1 0 1.817888 1.992949 1.380054 14 1 0 4.270787 0.609949 4.385737 15 1 0 3.334671 -1.698052 4.217964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.366741 0.000000 3 C 2.422115 1.504821 0.000000 4 C 3.040783 2.543515 1.400148 0.000000 5 C 4.737910 3.778930 2.400695 2.723372 0.000000 6 C 4.998310 4.233372 2.731419 2.283555 1.397793 7 N 4.337386 3.790914 2.417885 1.338315 2.411746 8 C 3.569264 2.509325 1.398972 2.397497 1.390674 9 H 3.816483 2.703509 2.153880 3.386009 2.167022 10 H 1.010498 2.050274 3.352270 4.007444 5.665594 11 H 1.008364 2.087855 2.593418 2.879097 4.734504 12 O 2.276741 1.223005 2.390201 3.517701 4.306042 13 H 2.889473 2.768468 2.162374 1.089548 3.812308 14 H 6.056441 5.321482 3.819788 3.254262 2.162740 15 H 5.669106 4.667803 3.397091 3.808328 1.085888 6 7 8 9 10 6 C 0.000000 7 N 1.337850 0.000000 8 C 2.396617 2.805270 0.000000 9 H 3.396436 3.890686 1.085991 0.000000 10 H 5.988913 5.322212 4.425301 4.510665 0.000000 11 H 4.809643 4.063125 3.757245 4.174908 1.739549 12 O 4.964818 4.680635 2.975880 2.805989 2.517280 13 H 3.254604 2.062664 3.392003 4.297039 3.752974 14 H 1.088804 2.061998 3.390304 4.311490 7.053945 15 H 2.160015 3.380600 2.162341 2.521600 6.558237 11 12 13 14 15 11 H 0.000000 12 O 3.182275 0.000000 13 H 2.649299 3.773268 0.000000 14 H 5.805122 6.034894 4.118681 0.000000 15 H 5.693824 5.046710 4.896718 2.496262 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8713966 1.1836897 0.9791488 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.7513481598 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.75D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.004955 0.004765 -0.004974 Rot= 1.000000 0.000012 0.000377 0.000417 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.983469835 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001784588 0.002385289 -0.002373680 2 6 -0.003912443 -0.002696425 0.004468865 3 6 0.005074120 -0.000867628 -0.004566111 4 6 -0.002903448 0.001151008 0.002444862 5 6 0.000013425 0.000015025 0.000014456 6 6 -0.000001605 -0.000013431 -0.000000049 7 7 -0.000006903 0.000000429 -0.000000883 8 6 -0.000000236 -0.000006823 0.000000637 9 1 -0.000002095 0.000003722 -0.000001684 10 1 -0.000039943 -0.000012265 -0.000045346 11 1 0.000002136 0.000040729 0.000052710 12 8 -0.000002016 0.000005998 0.000008428 13 1 0.000002590 0.000002870 -0.000001261 14 1 -0.000000579 -0.000001502 0.000001230 15 1 -0.000007591 -0.000006998 -0.000002176 ------------------------------------------------------------------- Cartesian Forces: Max 0.005074120 RMS 0.001633999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004039736 RMS 0.000743444 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 62 out of 73 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= -1.41D-06 DEPred=-1.22D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.58D-02 DXNew= 8.6621D-01 1.3742D-01 Trust test= 1.15D+00 RLast= 4.58D-02 DXMaxT set to 5.15D-01 ITU= 1 1 0 Eigenvalues --- 0.00089 0.01398 0.01713 0.01796 0.01873 Eigenvalues --- 0.02444 0.02782 0.03041 0.03535 0.03731 Eigenvalues --- 0.03884 0.11341 0.12024 0.12259 0.13365 Eigenvalues --- 0.13843 0.15301 0.15678 0.19712 0.21063 Eigenvalues --- 0.22661 0.23941 0.25729 0.29330 0.34690 Eigenvalues --- 0.34936 0.35124 0.35368 0.35485 0.41162 Eigenvalues --- 0.42758 0.44580 0.46599 0.47298 0.48246 Eigenvalues --- 0.52276 0.58541 0.893421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.21072949D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17308 -0.17308 Iteration 1 RMS(Cart)= 0.00083650 RMS(Int)= 0.00001225 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00001210 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001210 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58277 0.00019 0.00007 0.00050 0.00057 2.58333 R2 1.90956 0.00006 0.00001 0.00013 0.00014 1.90971 R3 1.90553 0.00006 0.00001 0.00015 0.00016 1.90570 R4 2.84370 0.00000 0.00000 -0.00004 -0.00005 2.84365 R5 2.31114 -0.00001 -0.00002 -0.00005 -0.00007 2.31108 R6 2.64590 -0.00003 0.00002 0.00000 0.00002 2.64592 R7 2.64367 -0.00003 0.00000 -0.00001 -0.00001 2.64366 R8 2.52905 0.00000 0.00000 -0.00001 -0.00001 2.52904 R9 2.05895 0.00000 -0.00001 0.00000 -0.00001 2.05894 R10 2.64145 0.00003 -0.00002 -0.00003 -0.00004 2.64140 R11 2.62799 0.00001 0.00001 0.00002 0.00003 2.62802 R12 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R13 2.52817 0.00004 0.00001 0.00001 0.00003 2.52820 R14 2.05754 0.00000 0.00000 0.00000 -0.00001 2.05754 R15 2.05223 0.00000 0.00000 -0.00001 -0.00001 2.05222 A1 2.06679 0.00000 -0.00020 0.00000 -0.00025 2.06654 A2 2.13518 -0.00001 -0.00018 -0.00014 -0.00038 2.13480 A3 2.07702 0.00001 -0.00012 0.00020 0.00002 2.07704 A4 2.00600 0.00005 -0.00007 0.00006 -0.00001 2.00598 A5 2.14642 0.00008 -0.00002 -0.00006 -0.00008 2.14634 A6 2.13004 -0.00004 0.00011 -0.00001 0.00010 2.13014 A7 2.13253 -0.00002 -0.00010 -0.00011 -0.00021 2.13232 A8 2.08616 0.00003 0.00011 0.00009 0.00020 2.08636 A9 2.05697 0.00015 0.00000 0.00002 0.00002 2.05699 A10 2.16388 -0.00007 -0.00002 -0.00002 -0.00004 2.16384 A11 2.09546 0.00004 -0.00003 0.00002 0.00000 2.09545 A12 2.02380 0.00004 0.00004 0.00000 0.00004 2.02385 A13 2.06848 0.00000 0.00000 -0.00001 -0.00001 2.06847 A14 2.10005 0.00001 0.00001 0.00006 0.00007 2.10012 A15 2.11458 -0.00001 -0.00001 -0.00005 -0.00006 2.11452 A16 2.15823 0.00003 0.00000 0.00000 0.00001 2.15824 A17 2.10055 -0.00001 0.00001 0.00001 0.00001 2.10056 A18 2.02435 -0.00002 -0.00001 -0.00001 -0.00002 2.02433 A19 2.04454 0.00000 0.00001 0.00001 0.00002 2.04456 A20 2.07278 -0.00007 0.00001 -0.00001 0.00000 2.07278 A21 2.08811 0.00003 0.00002 0.00000 0.00001 2.08812 A22 2.12229 0.00004 -0.00002 0.00001 -0.00001 2.12228 D1 -3.12925 -0.00111 0.00295 -0.00031 0.00264 -3.12661 D2 -0.02794 0.00111 0.00347 -0.00046 0.00301 -0.02494 D3 -0.08702 -0.00111 -0.00480 0.00047 -0.00433 -0.09135 D4 3.01428 0.00110 -0.00428 0.00031 -0.00396 3.01032 D5 -0.95993 0.00404 0.00000 0.00000 0.00000 -0.95993 D6 2.31607 0.00260 -0.00009 -0.00004 -0.00013 2.31594 D7 2.22153 0.00184 -0.00051 0.00016 -0.00036 2.22118 D8 -0.78565 0.00040 -0.00060 0.00011 -0.00049 -0.78613 D9 -3.05719 -0.00073 -0.00010 -0.00006 -0.00016 -3.05735 D10 0.07380 -0.00081 -0.00004 -0.00008 -0.00012 0.07368 D11 -0.04787 0.00068 0.00000 -0.00001 -0.00001 -0.04788 D12 3.08312 0.00060 0.00006 -0.00003 0.00003 3.08315 D13 3.07226 0.00073 0.00005 0.00006 0.00011 3.07237 D14 -0.06566 0.00082 0.00004 0.00002 0.00006 -0.06560 D15 0.05930 -0.00064 -0.00003 0.00003 0.00000 0.05930 D16 -3.07862 -0.00055 -0.00004 -0.00001 -0.00005 -3.07866 D17 0.00714 -0.00028 0.00003 0.00000 0.00003 0.00717 D18 -3.12425 -0.00021 -0.00003 0.00003 0.00000 -3.12425 D19 -0.00819 0.00017 0.00000 0.00003 0.00003 -0.00816 D20 -3.13810 -0.00002 -0.00001 -0.00001 -0.00002 -3.13811 D21 3.11985 0.00024 0.00000 0.00003 0.00003 3.11987 D22 -0.01006 0.00005 -0.00001 -0.00001 -0.00002 -0.01008 D23 -0.03365 0.00025 0.00003 -0.00003 0.00000 -0.03366 D24 3.10419 0.00017 0.00005 0.00000 0.00005 3.10423 D25 3.12162 0.00018 0.00003 -0.00003 -0.00001 3.12161 D26 -0.02373 0.00010 0.00005 0.00000 0.00004 -0.02369 D27 0.02177 -0.00016 -0.00003 -0.00001 -0.00004 0.02173 D28 -3.13104 0.00002 -0.00002 0.00003 0.00000 -3.13103 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003126 0.001800 NO RMS Displacement 0.000837 0.001200 YES Predicted change in Energy=-1.110287D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.583100 0.509007 0.764974 2 6 0 0.477435 -0.353453 0.780196 3 6 0 1.493490 -0.090557 1.858589 4 6 0 2.114848 1.155028 2.009845 5 6 0 2.957675 -0.906476 3.577254 6 6 0 3.484950 0.384948 3.666506 7 7 0 3.088449 1.402768 2.894037 8 6 0 1.958252 -1.152341 2.641988 9 1 0 1.537395 -2.144239 2.506392 10 1 0 -1.303957 0.372287 0.070040 11 1 0 -0.714399 1.214547 1.473455 12 8 0 0.579750 -1.296362 0.008116 13 1 0 1.818663 1.992833 1.379400 14 1 0 4.270641 0.609954 4.385916 15 1 0 3.334086 -1.697942 4.218382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.367042 0.000000 3 C 2.422333 1.504796 0.000000 4 C 3.040719 2.543359 1.400160 0.000000 5 C 4.738101 3.779015 2.400702 2.723404 0.000000 6 C 4.998331 4.233340 2.731407 2.283578 1.397770 7 N 4.337279 3.790782 2.417864 1.338308 2.411741 8 C 3.569556 2.509444 1.398965 2.397515 1.390690 9 H 3.816903 2.703735 2.153877 3.386027 2.167025 10 H 1.010574 2.050458 3.352438 4.007962 5.665447 11 H 1.008450 2.087989 2.593530 2.880260 4.733797 12 O 2.276930 1.222969 2.390217 3.517494 4.306423 13 H 2.889243 2.768212 2.162377 1.089543 3.812336 14 H 6.056419 5.321445 3.819773 3.254268 2.162724 15 H 5.669303 4.667893 3.397073 3.808362 1.085886 6 7 8 9 10 6 C 0.000000 7 N 1.337864 0.000000 8 C 2.396602 2.805255 0.000000 9 H 3.396413 3.890668 1.085987 0.000000 10 H 5.989020 5.322601 4.425089 4.510210 0.000000 11 H 4.809599 4.063881 3.756420 4.173605 1.739700 12 O 4.964958 4.680536 2.976288 2.806664 2.517255 13 H 3.254637 2.062682 3.392010 4.297044 3.753845 14 H 1.088801 2.061998 3.390296 4.311476 7.054035 15 H 2.160037 3.380626 2.162318 2.521545 6.557898 11 12 13 14 15 11 H 0.000000 12 O 3.182248 0.000000 13 H 2.651599 3.772815 0.000000 14 H 5.805048 6.035051 4.118700 0.000000 15 H 5.692754 5.047174 4.896749 2.496315 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8711883 1.1836039 0.9791600 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.7432204301 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.75D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.000774 0.000753 -0.000784 Rot= 1.000000 -0.000001 0.000058 0.000065 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.983469936 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001921210 0.002290355 -0.002346119 2 6 -0.004091839 -0.002594016 0.004471811 3 6 0.005066992 -0.000832169 -0.004573915 4 6 -0.002898157 0.001152549 0.002455125 5 6 -0.000000157 -0.000001250 0.000001342 6 6 -0.000001197 0.000004240 0.000000252 7 7 0.000002683 -0.000002610 0.000001779 8 6 -0.000006042 -0.000005601 -0.000004584 9 1 -0.000002525 -0.000001407 -0.000001199 10 1 0.000006304 0.000003745 0.000003594 11 1 -0.000000295 -0.000003758 -0.000008104 12 8 0.000005550 -0.000003451 -0.000004034 13 1 -0.000000132 -0.000001042 0.000001050 14 1 0.000000972 -0.000002185 0.000002610 15 1 -0.000003365 -0.000003400 0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.005066992 RMS 0.001639468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004046218 RMS 0.000744151 Search for a local minimum. Step number 4 out of a maximum of 75 on scan point 62 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.01D-07 DEPred=-1.11D-07 R= 9.13D-01 Trust test= 9.13D-01 RLast= 7.18D-03 DXMaxT set to 5.15D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00082 0.01402 0.01714 0.01795 0.01874 Eigenvalues --- 0.02445 0.02783 0.03042 0.03535 0.03731 Eigenvalues --- 0.03892 0.11392 0.12069 0.12261 0.13389 Eigenvalues --- 0.13863 0.15667 0.15690 0.19815 0.21263 Eigenvalues --- 0.22663 0.24133 0.25738 0.29331 0.34760 Eigenvalues --- 0.34958 0.35137 0.35373 0.35556 0.42672 Eigenvalues --- 0.43983 0.44651 0.46552 0.47358 0.48547 Eigenvalues --- 0.52306 0.58545 0.892931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.13939460D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86399 0.15998 -0.02397 Iteration 1 RMS(Cart)= 0.00005990 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000177 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58333 -0.00003 -0.00007 0.00000 -0.00006 2.58327 R2 1.90971 -0.00001 -0.00002 0.00000 -0.00001 1.90969 R3 1.90570 -0.00001 -0.00002 0.00000 -0.00002 1.90568 R4 2.84365 0.00000 0.00001 -0.00001 -0.00001 2.84365 R5 2.31108 0.00001 0.00001 0.00001 0.00001 2.31109 R6 2.64592 -0.00003 0.00000 0.00000 0.00000 2.64592 R7 2.64366 -0.00004 0.00000 0.00000 0.00000 2.64366 R8 2.52904 0.00000 0.00000 0.00000 0.00000 2.52904 R9 2.05894 0.00000 0.00000 0.00000 0.00000 2.05894 R10 2.64140 0.00004 0.00000 0.00001 0.00001 2.64141 R11 2.62802 0.00000 0.00000 0.00001 0.00001 2.62803 R12 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R13 2.52820 0.00003 0.00000 0.00000 0.00000 2.52819 R14 2.05754 0.00000 0.00000 0.00001 0.00001 2.05754 R15 2.05222 0.00000 0.00000 0.00000 0.00000 2.05222 A1 2.06654 0.00000 0.00001 -0.00001 -0.00001 2.06653 A2 2.13480 0.00000 0.00003 0.00000 0.00001 2.13482 A3 2.07704 0.00000 -0.00002 -0.00001 -0.00003 2.07700 A4 2.00598 0.00002 -0.00001 0.00001 0.00000 2.00599 A5 2.14634 0.00009 0.00001 0.00002 0.00002 2.14637 A6 2.13014 -0.00003 0.00000 -0.00003 -0.00002 2.13012 A7 2.13232 0.00001 0.00001 0.00003 0.00004 2.13236 A8 2.08636 0.00000 -0.00001 -0.00004 -0.00005 2.08631 A9 2.05699 0.00016 0.00000 0.00001 0.00001 2.05700 A10 2.16384 -0.00007 0.00000 -0.00001 0.00000 2.16384 A11 2.09545 0.00003 0.00000 -0.00001 -0.00001 2.09544 A12 2.02385 0.00004 0.00000 0.00002 0.00001 2.02386 A13 2.06847 0.00000 0.00000 0.00000 0.00000 2.06847 A14 2.10012 0.00001 -0.00001 0.00002 0.00001 2.10013 A15 2.11452 0.00000 0.00001 -0.00002 -0.00001 2.11450 A16 2.15824 0.00003 0.00000 0.00000 0.00000 2.15824 A17 2.10056 -0.00002 0.00000 0.00000 0.00000 2.10056 A18 2.02433 -0.00002 0.00000 0.00000 0.00000 2.02433 A19 2.04456 -0.00001 0.00000 0.00000 0.00000 2.04457 A20 2.07278 -0.00007 0.00000 -0.00001 -0.00001 2.07277 A21 2.08812 0.00004 0.00000 0.00000 0.00000 2.08812 A22 2.12228 0.00004 0.00000 0.00001 0.00001 2.12229 D1 -3.12661 -0.00111 0.00005 0.00007 0.00012 -3.12649 D2 -0.02494 0.00111 0.00007 0.00010 0.00017 -0.02476 D3 -0.09135 -0.00111 -0.00008 -0.00018 -0.00026 -0.09161 D4 3.01032 0.00111 -0.00005 -0.00014 -0.00020 3.01012 D5 -0.95993 0.00405 0.00000 0.00000 0.00000 -0.95993 D6 2.31594 0.00260 0.00001 0.00002 0.00003 2.31597 D7 2.22118 0.00184 -0.00002 -0.00003 -0.00006 2.22112 D8 -0.78613 0.00040 -0.00002 -0.00001 -0.00003 -0.78617 D9 -3.05735 -0.00073 0.00001 0.00002 0.00003 -3.05731 D10 0.07368 -0.00080 0.00001 0.00004 0.00005 0.07373 D11 -0.04788 0.00068 0.00000 0.00000 0.00000 -0.04788 D12 3.08315 0.00060 0.00000 0.00002 0.00002 3.08317 D13 3.07237 0.00073 -0.00001 0.00000 -0.00001 3.07235 D14 -0.06560 0.00082 0.00000 -0.00001 -0.00001 -0.06561 D15 0.05930 -0.00064 0.00000 0.00001 0.00001 0.05931 D16 -3.07866 -0.00055 0.00000 0.00001 0.00001 -3.07865 D17 0.00717 -0.00028 0.00000 -0.00001 -0.00001 0.00716 D18 -3.12425 -0.00021 0.00000 -0.00003 -0.00003 -3.12428 D19 -0.00816 0.00016 0.00000 0.00001 0.00000 -0.00816 D20 -3.13811 -0.00002 0.00000 0.00002 0.00002 -3.13810 D21 3.11987 0.00024 0.00000 0.00001 0.00000 3.11987 D22 -0.01008 0.00005 0.00000 0.00001 0.00002 -0.01007 D23 -0.03366 0.00026 0.00000 -0.00002 -0.00001 -0.03367 D24 3.10423 0.00017 0.00000 -0.00001 -0.00001 3.10422 D25 3.12161 0.00018 0.00000 -0.00002 -0.00001 3.12160 D26 -0.02369 0.00009 0.00000 -0.00001 -0.00001 -0.02370 D27 0.02173 -0.00016 0.00000 0.00001 0.00001 0.02174 D28 -3.13103 0.00002 0.00000 0.00000 0.00000 -3.13104 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000199 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-9.515587D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.367 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0106 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0085 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5048 -DE/DX = 0.0 ! ! R5 R(2,12) 1.223 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4002 -DE/DX = 0.0 ! ! R7 R(3,8) 1.399 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3383 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3978 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3907 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3379 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.086 -DE/DX = 0.0 ! ! A1 A(2,1,10) 118.4039 -DE/DX = 0.0 ! ! A2 A(2,1,11) 122.3151 -DE/DX = 0.0 ! ! A3 A(10,1,11) 119.0055 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.9344 -DE/DX = 0.0 ! ! A5 A(1,2,12) 122.9764 -DE/DX = 0.0001 ! ! A6 A(3,2,12) 122.0482 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.173 -DE/DX = 0.0 ! ! A8 A(2,3,8) 119.5397 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.8568 -DE/DX = 0.0002 ! ! A10 A(3,4,7) 123.9791 -DE/DX = -0.0001 ! ! A11 A(3,4,13) 120.0605 -DE/DX = 0.0 ! ! A12 A(7,4,13) 115.9578 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.5144 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.3281 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.1529 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.6578 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.3534 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.9856 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.1449 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.7617 -DE/DX = -0.0001 ! ! A21 A(3,8,9) 119.6404 -DE/DX = 0.0 ! ! A22 A(5,8,9) 121.5975 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -179.1413 -DE/DX = -0.0011 ! ! D2 D(10,1,2,12) -1.4287 -DE/DX = 0.0011 ! ! D3 D(11,1,2,3) -5.234 -DE/DX = -0.0011 ! ! D4 D(11,1,2,12) 172.4785 -DE/DX = 0.0011 ! ! D5 D(1,2,3,4) -55.0 -DE/DX = 0.004 ! ! D6 D(1,2,3,8) 132.6938 -DE/DX = 0.0026 ! ! D7 D(12,2,3,4) 127.264 -DE/DX = 0.0018 ! ! D8 D(12,2,3,8) -45.0422 -DE/DX = 0.0004 ! ! D9 D(2,3,4,7) -175.1731 -DE/DX = -0.0007 ! ! D10 D(2,3,4,13) 4.2216 -DE/DX = -0.0008 ! ! D11 D(8,3,4,7) -2.7434 -DE/DX = 0.0007 ! ! D12 D(8,3,4,13) 176.6512 -DE/DX = 0.0006 ! ! D13 D(2,3,8,5) 176.0336 -DE/DX = 0.0007 ! ! D14 D(2,3,8,9) -3.7585 -DE/DX = 0.0008 ! ! D15 D(4,3,8,5) 3.3977 -DE/DX = -0.0006 ! ! D16 D(4,3,8,9) -176.3944 -DE/DX = -0.0006 ! ! D17 D(3,4,7,6) 0.4108 -DE/DX = -0.0003 ! ! D18 D(13,4,7,6) -179.0065 -DE/DX = -0.0002 ! ! D19 D(8,5,6,7) -0.4676 -DE/DX = 0.0002 ! ! D20 D(8,5,6,14) -179.8007 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) 178.7555 -DE/DX = 0.0002 ! ! D22 D(15,5,6,14) -0.5777 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) -1.9285 -DE/DX = 0.0003 ! ! D24 D(6,5,8,9) 177.8594 -DE/DX = 0.0002 ! ! D25 D(15,5,8,3) 178.8551 -DE/DX = 0.0002 ! ! D26 D(15,5,8,9) -1.3571 -DE/DX = 0.0001 ! ! D27 D(5,6,7,4) 1.2452 -DE/DX = -0.0002 ! ! D28 D(14,6,7,4) -179.395 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01386122 RMS(Int)= 0.00799330 Iteration 2 RMS(Cart)= 0.00018099 RMS(Int)= 0.00799257 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00799257 Iteration 1 RMS(Cart)= 0.00753777 RMS(Int)= 0.00435880 Iteration 2 RMS(Cart)= 0.00410612 RMS(Int)= 0.00486903 Iteration 3 RMS(Cart)= 0.00223827 RMS(Int)= 0.00549973 Iteration 4 RMS(Cart)= 0.00122049 RMS(Int)= 0.00591574 Iteration 5 RMS(Cart)= 0.00066563 RMS(Int)= 0.00615940 Iteration 6 RMS(Cart)= 0.00036305 RMS(Int)= 0.00629665 Iteration 7 RMS(Cart)= 0.00019803 RMS(Int)= 0.00637271 Iteration 8 RMS(Cart)= 0.00010802 RMS(Int)= 0.00641455 Iteration 9 RMS(Cart)= 0.00005892 RMS(Int)= 0.00643747 Iteration 10 RMS(Cart)= 0.00003214 RMS(Int)= 0.00645000 Iteration 11 RMS(Cart)= 0.00001753 RMS(Int)= 0.00645684 Iteration 12 RMS(Cart)= 0.00000956 RMS(Int)= 0.00646058 Iteration 13 RMS(Cart)= 0.00000522 RMS(Int)= 0.00646262 Iteration 14 RMS(Cart)= 0.00000285 RMS(Int)= 0.00646373 Iteration 15 RMS(Cart)= 0.00000155 RMS(Int)= 0.00646434 Iteration 16 RMS(Cart)= 0.00000085 RMS(Int)= 0.00646467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.564532 0.529148 0.751709 2 6 0 0.460831 -0.373884 0.798781 3 6 0 1.493375 -0.106870 1.860386 4 6 0 2.090509 1.149115 2.020294 5 6 0 2.970373 -0.909865 3.572409 6 6 0 3.480937 0.388440 3.664573 7 7 0 3.064940 1.405695 2.901051 8 6 0 1.969905 -1.165180 2.640788 9 1 0 1.558888 -2.161147 2.504777 10 1 0 -1.283545 0.404042 0.052690 11 1 0 -0.674783 1.256237 1.441817 12 8 0 0.546637 -1.325117 0.034910 13 1 0 1.774740 1.987215 1.399792 14 1 0 4.266618 0.620771 4.381669 15 1 0 3.359284 -1.698599 4.209446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.367132 0.000000 3 C 2.422533 1.504809 0.000000 4 C 3.007143 2.543123 1.399871 0.000000 5 C 4.745805 3.778636 2.399448 2.724449 0.000000 6 C 4.987022 4.232605 2.729620 2.283762 1.398129 7 N 4.308256 3.790492 2.416744 1.338313 2.412775 8 C 3.586466 2.509272 1.398617 2.399067 1.390698 9 H 3.849656 2.703787 2.153971 3.387504 2.167448 10 H 1.010573 2.050528 3.352623 3.976285 5.675438 11 H 1.008495 2.088159 2.595028 2.827181 4.745375 12 O 2.277454 1.222991 2.390147 3.528047 4.308228 13 H 2.831637 2.768098 2.162522 1.089561 3.813512 14 H 6.043593 5.320756 3.818011 3.254334 2.162869 15 H 5.684640 4.667819 3.396071 3.809416 1.085895 6 7 8 9 10 6 C 0.000000 7 N 1.338218 0.000000 8 C 2.396891 2.806464 0.000000 9 H 3.397026 3.891990 1.085994 0.000000 10 H 5.978815 5.293939 4.443607 4.546686 0.000000 11 H 4.792048 4.017117 3.780895 4.218730 1.739684 12 O 4.972006 4.691902 2.973529 2.797114 2.517911 13 H 3.255214 2.063143 3.393487 4.298429 3.697868 14 H 1.088807 2.062126 3.390454 4.312029 7.042112 15 H 2.160420 3.381594 2.162313 2.522156 6.576897 11 12 13 14 15 11 H 0.000000 12 O 3.183495 0.000000 13 H 2.556611 3.787174 0.000000 14 H 5.784807 6.043100 4.119249 0.000000 15 H 5.715288 5.047496 4.897975 2.496477 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8669282 1.1904267 0.9757038 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.8445363310 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.73D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.017993 -0.020209 0.013664 Rot= 0.999998 0.001666 -0.000970 0.000367 Ang= 0.22 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.984079158 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001055000 0.001230002 -0.001436296 2 6 -0.000030706 0.001240972 0.000414178 3 6 0.001556048 -0.001373767 -0.002700382 4 6 -0.001999022 0.000732829 0.002398716 5 6 0.000202163 0.000152051 -0.000094310 6 6 -0.000165612 -0.000019330 -0.000011472 7 7 0.000012067 -0.000167552 0.000112384 8 6 0.000877827 0.000075114 -0.000250315 9 1 -0.000047510 0.000081829 -0.000093835 10 1 0.000039500 -0.000039332 0.000071652 11 1 -0.000310811 -0.000330829 0.000144065 12 8 -0.001446544 -0.001545873 0.001518584 13 1 0.000243550 -0.000075352 -0.000090471 14 1 0.000012493 -0.000008866 -0.000033688 15 1 0.000001556 0.000048105 0.000051189 ------------------------------------------------------------------- Cartesian Forces: Max 0.002700382 RMS 0.000899260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002597063 RMS 0.000566372 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 63 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00082 0.01397 0.01714 0.01795 0.01874 Eigenvalues --- 0.02444 0.02783 0.03042 0.03534 0.03730 Eigenvalues --- 0.03889 0.11390 0.12069 0.12263 0.13393 Eigenvalues --- 0.13863 0.15668 0.15711 0.19828 0.21278 Eigenvalues --- 0.22663 0.24151 0.25733 0.29333 0.34764 Eigenvalues --- 0.34959 0.35137 0.35373 0.35556 0.42669 Eigenvalues --- 0.43983 0.44656 0.46556 0.47359 0.48549 Eigenvalues --- 0.52314 0.58547 0.892951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.97400875D-04 EMin= 8.21757628D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01737112 RMS(Int)= 0.00087343 Iteration 2 RMS(Cart)= 0.00074200 RMS(Int)= 0.00060027 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00060027 Iteration 1 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58351 0.00002 0.00000 0.00076 0.00076 2.58427 R2 1.90971 -0.00007 0.00000 -0.00013 -0.00013 1.90957 R3 1.90578 -0.00011 0.00000 -0.00007 -0.00007 1.90571 R4 2.84368 -0.00012 0.00000 -0.00200 -0.00200 2.84168 R5 2.31112 0.00015 0.00000 0.00059 0.00059 2.31171 R6 2.64537 0.00018 0.00000 0.00082 0.00082 2.64620 R7 2.64300 0.00010 0.00000 0.00085 0.00085 2.64386 R8 2.52904 -0.00001 0.00000 -0.00004 -0.00004 2.52900 R9 2.05897 -0.00008 0.00000 -0.00027 -0.00027 2.05871 R10 2.64208 -0.00031 0.00000 -0.00047 -0.00048 2.64161 R11 2.62804 0.00008 0.00000 -0.00024 -0.00024 2.62780 R12 2.05204 0.00000 0.00000 -0.00001 -0.00001 2.05204 R13 2.52887 -0.00029 0.00000 -0.00057 -0.00057 2.52829 R14 2.05755 -0.00001 0.00000 0.00005 0.00005 2.05760 R15 2.05223 -0.00005 0.00000 -0.00014 -0.00014 2.05209 A1 2.06652 -0.00010 0.00000 -0.00547 -0.00821 2.05831 A2 2.13489 0.00011 0.00000 -0.00325 -0.00598 2.12891 A3 2.07693 -0.00004 0.00000 -0.00396 -0.00677 2.07016 A4 2.00613 0.00039 0.00000 0.00211 0.00190 2.00803 A5 2.14703 -0.00034 0.00000 -0.00137 -0.00158 2.14545 A6 2.12999 -0.00004 0.00000 -0.00047 -0.00068 2.12931 A7 2.13233 0.00049 0.00000 0.00488 0.00478 2.13711 A8 2.08652 0.00007 0.00000 -0.00439 -0.00448 2.08204 A9 2.05990 -0.00050 0.00000 -0.00261 -0.00268 2.05721 A10 2.16250 0.00019 0.00000 0.00101 0.00102 2.16351 A11 2.09609 -0.00002 0.00000 -0.00046 -0.00046 2.09563 A12 2.02454 -0.00017 0.00000 -0.00057 -0.00057 2.02397 A13 2.06843 0.00003 0.00000 -0.00020 -0.00020 2.06823 A14 2.10021 -0.00007 0.00000 -0.00001 -0.00001 2.10020 A15 2.11448 0.00004 0.00000 0.00019 0.00020 2.11468 A16 2.15886 -0.00007 0.00000 -0.00035 -0.00037 2.15850 A17 2.10026 0.00004 0.00000 0.00014 0.00015 2.10041 A18 2.02404 0.00003 0.00000 0.00018 0.00018 2.02422 A19 2.04439 0.00010 0.00000 0.00021 0.00020 2.04459 A20 2.07143 0.00025 0.00000 0.00140 0.00140 2.07283 A21 2.08877 -0.00025 0.00000 -0.00263 -0.00263 2.08614 A22 2.12297 0.00000 0.00000 0.00124 0.00124 2.12421 D1 3.13271 0.00019 0.00000 0.07172 0.07141 -3.07906 D2 -0.00077 -0.00012 0.00000 0.03419 0.03390 0.03313 D3 -0.11560 -0.00021 0.00000 -0.06777 -0.06749 -0.18309 D4 3.03410 -0.00052 0.00000 -0.10530 -0.10500 2.92910 D5 -0.87267 0.00229 0.00000 0.00000 0.00000 -0.87267 D6 2.37215 0.00154 0.00000 0.02479 0.02481 2.39695 D7 2.26090 0.00260 0.00000 0.03712 0.03712 2.29802 D8 -0.77747 0.00185 0.00000 0.06191 0.06193 -0.71554 D9 -3.07308 -0.00042 0.00000 0.00962 0.00967 -3.06342 D10 0.05636 -0.00059 0.00000 0.00876 0.00880 0.06516 D11 -0.03321 0.00035 0.00000 -0.01492 -0.01491 -0.04812 D12 3.09624 0.00018 0.00000 -0.01578 -0.01578 3.08046 D13 3.08813 0.00043 0.00000 -0.00961 -0.00954 3.07859 D14 -0.04794 0.00048 0.00000 -0.01114 -0.01108 -0.05902 D15 0.04550 -0.00035 0.00000 0.01371 0.01369 0.05919 D16 -3.09057 -0.00030 0.00000 0.01218 0.01215 -3.07842 D17 0.00116 -0.00014 0.00000 0.00596 0.00597 0.00713 D18 -3.12875 0.00002 0.00000 0.00678 0.00681 -3.12194 D19 -0.00462 0.00003 0.00000 -0.00459 -0.00460 -0.00922 D20 -3.13863 -0.00002 0.00000 -0.00016 -0.00016 -3.13879 D21 3.12494 0.00012 0.00000 -0.00560 -0.00560 3.11934 D22 -0.00907 0.00007 0.00000 -0.00117 -0.00116 -0.01023 D23 -0.02816 0.00017 0.00000 -0.00478 -0.00478 -0.03294 D24 3.10780 0.00011 0.00000 -0.00324 -0.00322 3.10459 D25 3.12557 0.00008 0.00000 -0.00376 -0.00377 3.12180 D26 -0.02166 0.00003 0.00000 -0.00222 -0.00221 -0.02386 D27 0.01833 -0.00005 0.00000 0.00411 0.00411 0.02244 D28 -3.13055 0.00000 0.00000 -0.00015 -0.00015 -3.13070 Item Value Threshold Converged? Maximum Force 0.001617 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.056004 0.001800 NO RMS Displacement 0.017305 0.001200 NO Predicted change in Energy=-1.533803D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.552408 0.545738 0.726435 2 6 0 0.467301 -0.362978 0.794121 3 6 0 1.489742 -0.094240 1.863542 4 6 0 2.097811 1.156878 2.024210 5 6 0 2.969236 -0.910436 3.568944 6 6 0 3.481970 0.386164 3.668915 7 7 0 3.071712 1.406859 2.907413 8 6 0 1.969089 -1.158302 2.635160 9 1 0 1.557526 -2.152664 2.489972 10 1 0 -1.293214 0.377174 0.060169 11 1 0 -0.695259 1.242418 1.441434 12 8 0 0.534452 -1.342612 0.064546 13 1 0 1.791848 1.996560 1.401187 14 1 0 4.267460 0.613152 4.387972 15 1 0 3.356912 -1.703712 4.201070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.367535 0.000000 3 C 2.423420 1.503751 0.000000 4 C 3.013532 2.545908 1.400307 0.000000 5 C 4.754185 3.776113 2.400723 2.723852 0.000000 6 C 4.995984 4.232479 2.731140 2.283626 1.397878 7 N 4.316532 3.792266 2.417766 1.338290 2.412049 8 C 3.592343 2.505460 1.399069 2.397892 1.390570 9 H 3.852695 2.695825 2.152699 3.385544 2.168003 10 H 1.010503 2.045953 3.349512 3.995554 5.669032 11 H 1.008461 2.085151 2.595970 2.854503 4.752852 12 O 2.277110 1.223304 2.389017 3.540032 4.289028 13 H 2.838259 2.773152 2.162518 1.089420 3.812615 14 H 6.053308 5.320696 3.819537 3.254287 2.162756 15 H 5.693496 4.664195 3.397168 3.808808 1.085892 6 7 8 9 10 6 C 0.000000 7 N 1.337914 0.000000 8 C 2.396421 2.805343 0.000000 9 H 3.396916 3.890658 1.085918 0.000000 10 H 5.985441 5.312215 4.430675 4.520037 0.000000 11 H 4.810829 4.045517 3.779839 4.207261 1.736113 12 O 4.966689 4.698848 2.949612 2.754189 2.509591 13 H 3.254608 2.062647 3.392234 4.296093 3.733410 14 H 1.088835 2.061999 3.390120 4.312295 7.050295 15 H 2.160187 3.380908 2.162313 2.523332 6.565121 11 12 13 14 15 11 H 0.000000 12 O 3.176537 0.000000 13 H 2.599240 3.810213 0.000000 14 H 5.805742 6.037581 4.118659 0.000000 15 H 5.719734 5.020708 4.897017 2.496375 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8713996 1.1923928 0.9734462 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.8735041141 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.75D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.006551 0.002635 -0.001234 Rot= 0.999995 0.002181 0.000531 0.002290 Ang= 0.37 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.984224552 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001516815 0.002197409 -0.002369419 2 6 -0.003517576 -0.002594000 0.004369981 3 6 0.004894080 -0.000920955 -0.004428814 4 6 -0.002770475 0.001002308 0.002348317 5 6 -0.000020328 0.000003786 -0.000008690 6 6 0.000015877 -0.000057336 0.000015241 7 7 -0.000023951 0.000027186 -0.000008068 8 6 0.000053127 0.000045174 0.000059057 9 1 0.000000770 0.000016389 0.000008259 10 1 -0.000114905 -0.000016339 -0.000167705 11 1 0.000027017 0.000147916 0.000148932 12 8 -0.000055636 0.000114412 0.000046468 13 1 0.000002388 0.000021176 -0.000006226 14 1 -0.000013881 0.000002512 -0.000008538 15 1 0.000006677 0.000010363 0.000001203 ------------------------------------------------------------------- Cartesian Forces: Max 0.004894080 RMS 0.001561137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003834643 RMS 0.000710980 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 63 out of 73 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= -1.45D-04 DEPred=-1.53D-04 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 8.6621D-01 5.1332D-01 Trust test= 9.48D-01 RLast= 1.71D-01 DXMaxT set to 5.15D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00087 0.01408 0.01713 0.01802 0.01868 Eigenvalues --- 0.02442 0.02781 0.03040 0.03534 0.03671 Eigenvalues --- 0.03872 0.11400 0.12076 0.12271 0.13397 Eigenvalues --- 0.13869 0.15667 0.15711 0.19861 0.21233 Eigenvalues --- 0.22662 0.24144 0.25734 0.29331 0.34760 Eigenvalues --- 0.34958 0.35138 0.35373 0.35552 0.42705 Eigenvalues --- 0.44007 0.44666 0.46563 0.47368 0.48590 Eigenvalues --- 0.52325 0.58546 0.892951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.00074878D-06 EMin= 8.71085705D-04 Quartic linear search produced a step of -0.03322. Iteration 1 RMS(Cart)= 0.00640835 RMS(Int)= 0.00013070 Iteration 2 RMS(Cart)= 0.00009980 RMS(Int)= 0.00007213 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007213 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58427 0.00060 -0.00003 0.00128 0.00126 2.58553 R2 1.90957 0.00020 0.00000 0.00034 0.00035 1.90992 R3 1.90571 0.00020 0.00000 0.00038 0.00038 1.90610 R4 2.84168 0.00004 0.00007 0.00003 0.00010 2.84178 R5 2.31171 -0.00012 -0.00002 -0.00023 -0.00025 2.31146 R6 2.64620 -0.00005 -0.00003 -0.00003 -0.00006 2.64614 R7 2.64386 -0.00002 -0.00003 -0.00005 -0.00008 2.64378 R8 2.52900 -0.00001 0.00000 -0.00006 -0.00006 2.52894 R9 2.05871 0.00002 0.00001 0.00016 0.00016 2.05887 R10 2.64161 0.00000 0.00002 -0.00011 -0.00009 2.64152 R11 2.62780 -0.00002 0.00001 -0.00008 -0.00008 2.62772 R12 2.05204 0.00000 0.00000 -0.00003 -0.00003 2.05201 R13 2.52829 0.00005 0.00002 0.00000 0.00002 2.52831 R14 2.05760 -0.00002 0.00000 -0.00007 -0.00007 2.05753 R15 2.05209 -0.00002 0.00000 -0.00009 -0.00009 2.05200 A1 2.05831 0.00002 0.00027 0.00341 0.00335 2.06166 A2 2.12891 -0.00005 0.00020 0.00317 0.00304 2.13194 A3 2.07016 0.00004 0.00023 0.00391 0.00380 2.07396 A4 2.00803 0.00004 -0.00006 0.00011 0.00006 2.00809 A5 2.14545 -0.00002 0.00005 -0.00053 -0.00047 2.14498 A6 2.12931 0.00004 0.00002 0.00027 0.00030 2.12961 A7 2.13711 -0.00014 -0.00016 -0.00047 -0.00063 2.13648 A8 2.08204 0.00017 0.00015 0.00073 0.00088 2.08292 A9 2.05721 0.00012 0.00009 -0.00028 -0.00018 2.05703 A10 2.16351 -0.00005 -0.00003 0.00027 0.00024 2.16375 A11 2.09563 0.00004 0.00002 0.00026 0.00027 2.09590 A12 2.02397 0.00002 0.00002 -0.00053 -0.00051 2.02346 A13 2.06823 0.00000 0.00001 0.00007 0.00007 2.06830 A14 2.10020 -0.00001 0.00000 -0.00016 -0.00016 2.10004 A15 2.11468 0.00001 -0.00001 0.00010 0.00009 2.11477 A16 2.15850 0.00003 0.00001 -0.00005 -0.00004 2.15846 A17 2.10041 -0.00001 0.00000 0.00009 0.00009 2.10050 A18 2.02422 -0.00002 -0.00001 -0.00003 -0.00004 2.02418 A19 2.04459 -0.00001 -0.00001 -0.00013 -0.00013 2.04446 A20 2.07283 -0.00005 -0.00005 0.00010 0.00006 2.07289 A21 2.08614 0.00002 0.00009 -0.00018 -0.00010 2.08604 A22 2.12421 0.00002 -0.00004 0.00008 0.00004 2.12425 D1 -3.07906 -0.00109 -0.00237 -0.01854 -0.02094 -3.10000 D2 0.03313 0.00102 -0.00113 -0.02399 -0.02514 0.00799 D3 -0.18309 -0.00103 0.00224 0.03107 0.03334 -0.14975 D4 2.92910 0.00108 0.00349 0.02563 0.02914 2.95825 D5 -0.87267 0.00383 0.00000 0.00000 0.00000 -0.87267 D6 2.39695 0.00246 -0.00082 0.00017 -0.00065 2.39630 D7 2.29802 0.00175 -0.00123 0.00541 0.00417 2.30220 D8 -0.71554 0.00037 -0.00206 0.00558 0.00352 -0.71202 D9 -3.06342 -0.00072 -0.00032 -0.00038 -0.00071 -3.06412 D10 0.06516 -0.00078 -0.00029 -0.00081 -0.00110 0.06406 D11 -0.04812 0.00065 0.00050 -0.00048 0.00002 -0.04811 D12 3.08046 0.00059 0.00052 -0.00091 -0.00038 3.08007 D13 3.07859 0.00069 0.00032 0.00010 0.00042 3.07901 D14 -0.05902 0.00077 0.00037 -0.00012 0.00025 -0.05877 D15 0.05919 -0.00061 -0.00045 0.00028 -0.00017 0.05902 D16 -3.07842 -0.00053 -0.00040 0.00006 -0.00034 -3.07876 D17 0.00713 -0.00026 -0.00020 0.00033 0.00013 0.00726 D18 -3.12194 -0.00020 -0.00023 0.00073 0.00050 -3.12143 D19 -0.00922 0.00016 0.00015 -0.00019 -0.00003 -0.00926 D20 -3.13879 -0.00003 0.00001 -0.00038 -0.00037 -3.13916 D21 3.11934 0.00023 0.00019 -0.00009 0.00010 3.11944 D22 -0.01023 0.00004 0.00004 -0.00027 -0.00023 -0.01046 D23 -0.03294 0.00024 0.00016 0.00001 0.00017 -0.03276 D24 3.10459 0.00016 0.00011 0.00024 0.00035 3.10493 D25 3.12180 0.00018 0.00013 -0.00009 0.00004 3.12184 D26 -0.02386 0.00009 0.00007 0.00014 0.00021 -0.02365 D27 0.02244 -0.00016 -0.00014 0.00002 -0.00012 0.02232 D28 -3.13070 0.00002 0.00001 0.00020 0.00021 -3.13049 Item Value Threshold Converged? Maximum Force 0.000599 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.024356 0.001800 NO RMS Displacement 0.006394 0.001200 NO Predicted change in Energy=-2.251955D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.556904 0.541088 0.731529 2 6 0 0.465300 -0.366032 0.796390 3 6 0 1.488626 -0.097019 1.864969 4 6 0 2.093835 1.155363 2.026332 5 6 0 2.971774 -0.911019 3.568202 6 6 0 3.481418 0.386687 3.668948 7 7 0 3.067879 1.407103 2.908828 8 6 0 1.971314 -1.160489 2.635241 9 1 0 1.561855 -2.155622 2.489730 10 1 0 -1.290409 0.384675 0.054037 11 1 0 -0.685994 1.255307 1.431978 12 8 0 0.530850 -1.346320 0.067771 13 1 0 1.785769 1.995066 1.404222 14 1 0 4.266813 0.615034 4.387622 15 1 0 3.362050 -1.703823 4.199292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.368201 0.000000 3 C 2.424059 1.503804 0.000000 4 C 3.013348 2.545491 1.400277 0.000000 5 C 4.754671 3.776554 2.400692 2.723614 0.000000 6 C 4.996030 4.232629 2.731215 2.283515 1.397830 7 N 4.316210 3.792073 2.417863 1.338258 2.411990 8 C 3.593240 2.506115 1.399026 2.397698 1.390529 9 H 3.853914 2.696751 2.152564 3.385316 2.167951 10 H 1.010687 2.048697 3.351796 3.992118 5.674009 11 H 1.008663 2.087627 2.597160 2.844414 4.757697 12 O 2.277299 1.223171 2.389144 3.540805 4.289594 13 H 2.838078 2.772703 2.162731 1.089507 3.812446 14 H 6.053158 5.320802 3.819570 3.254148 2.162733 15 H 5.694138 4.664825 3.397146 3.808552 1.085877 6 7 8 9 10 6 C 0.000000 7 N 1.337926 0.000000 8 C 2.396398 2.805322 0.000000 9 H 3.396854 3.890599 1.085873 0.000000 10 H 5.986478 5.309412 4.437227 4.530024 0.000000 11 H 4.808936 4.036792 3.787506 4.219727 1.738401 12 O 4.967660 4.699942 2.949809 2.753875 2.512671 13 H 3.254396 2.062364 3.392251 4.296123 3.725483 14 H 1.088797 2.061952 3.390079 4.312230 7.050938 15 H 2.160034 3.380783 2.162317 2.523377 6.571935 11 12 13 14 15 11 H 0.000000 12 O 3.179658 0.000000 13 H 2.580238 3.811270 0.000000 14 H 5.803109 6.038662 4.118342 0.000000 15 H 5.727228 5.021252 4.896821 2.496229 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8709104 1.1925378 0.9730484 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.8527404512 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.74D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.006137 -0.005502 0.005439 Rot= 1.000000 -0.000103 -0.000454 -0.000530 Ang= -0.08 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.984224370 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.002162471 0.001883624 -0.002306135 2 6 -0.004302013 -0.002063931 0.004461197 3 6 0.004803706 -0.000718096 -0.004459799 4 6 -0.002694005 0.001018206 0.002341610 5 6 0.000004221 -0.000000267 0.000003655 6 6 -0.000004573 -0.000004151 0.000016755 7 7 -0.000009007 0.000013252 -0.000006150 8 6 -0.000011508 -0.000001716 0.000008646 9 1 -0.000013951 -0.000009067 0.000000156 10 1 0.000057525 -0.000004342 0.000110310 11 1 -0.000031486 -0.000093430 -0.000090449 12 8 0.000033301 -0.000006100 -0.000082355 13 1 -0.000003309 -0.000005370 0.000001538 14 1 0.000010677 -0.000000486 0.000001181 15 1 -0.000002048 -0.000008127 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.004803706 RMS 0.001588243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003803829 RMS 0.000701340 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 63 out of 73 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= 1.82D-07 DEPred=-2.25D-06 R=-8.07D-02 Trust test=-8.07D-02 RLast= 5.57D-02 DXMaxT set to 2.58D-01 ITU= -1 1 0 Eigenvalues --- 0.00170 0.01424 0.01713 0.01802 0.01881 Eigenvalues --- 0.02441 0.02781 0.03041 0.03533 0.03738 Eigenvalues --- 0.03904 0.11396 0.12097 0.12299 0.13352 Eigenvalues --- 0.13870 0.15392 0.15668 0.19794 0.21081 Eigenvalues --- 0.22660 0.24177 0.25736 0.29331 0.34729 Eigenvalues --- 0.34948 0.35141 0.35374 0.35548 0.42736 Eigenvalues --- 0.44454 0.45411 0.46629 0.47545 0.49511 Eigenvalues --- 0.52313 0.58545 0.892911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.35170865D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.50534 0.49466 Iteration 1 RMS(Cart)= 0.00391504 RMS(Int)= 0.00004217 Iteration 2 RMS(Cart)= 0.00003665 RMS(Int)= 0.00001320 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001320 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58553 -0.00034 -0.00062 0.00044 -0.00018 2.58534 R2 1.90992 -0.00011 -0.00017 0.00011 -0.00006 1.90986 R3 1.90610 -0.00013 -0.00019 0.00011 -0.00008 1.90602 R4 2.84178 -0.00002 -0.00005 -0.00001 -0.00006 2.84172 R5 2.31146 0.00006 0.00012 -0.00010 0.00003 2.31149 R6 2.64614 -0.00002 0.00003 0.00004 0.00006 2.64620 R7 2.64378 -0.00003 0.00004 -0.00004 0.00000 2.64378 R8 2.52894 0.00000 0.00003 -0.00002 0.00001 2.52895 R9 2.05887 0.00000 -0.00008 0.00000 -0.00008 2.05879 R10 2.64152 0.00004 0.00004 -0.00004 0.00000 2.64152 R11 2.62772 0.00001 0.00004 0.00001 0.00004 2.62776 R12 2.05201 0.00000 0.00001 0.00000 0.00001 2.05202 R13 2.52831 0.00005 -0.00001 0.00006 0.00005 2.52836 R14 2.05753 0.00001 0.00004 -0.00001 0.00002 2.05755 R15 2.05200 0.00001 0.00004 0.00001 0.00005 2.05205 A1 2.06166 -0.00002 -0.00166 -0.00036 -0.00196 2.05970 A2 2.13194 0.00004 -0.00150 -0.00033 -0.00178 2.13017 A3 2.07396 -0.00003 -0.00188 -0.00017 -0.00199 2.07197 A4 2.00809 -0.00001 -0.00003 -0.00015 -0.00018 2.00791 A5 2.14498 0.00007 0.00023 -0.00015 0.00008 2.14506 A6 2.12961 0.00000 -0.00015 0.00033 0.00018 2.12979 A7 2.13648 0.00002 0.00031 -0.00049 -0.00018 2.13630 A8 2.08292 -0.00001 -0.00044 0.00056 0.00013 2.08305 A9 2.05703 0.00014 0.00009 0.00000 0.00009 2.05712 A10 2.16375 -0.00006 -0.00012 0.00000 -0.00011 2.16364 A11 2.09590 0.00002 -0.00014 -0.00003 -0.00017 2.09574 A12 2.02346 0.00004 0.00025 0.00003 0.00028 2.02374 A13 2.06830 0.00000 -0.00004 0.00001 -0.00002 2.06828 A14 2.10004 0.00001 0.00008 -0.00001 0.00007 2.10011 A15 2.11477 -0.00001 -0.00004 0.00000 -0.00004 2.11473 A16 2.15846 0.00003 0.00002 0.00000 0.00002 2.15847 A17 2.10050 -0.00001 -0.00004 0.00004 0.00000 2.10049 A18 2.02418 -0.00001 0.00002 -0.00003 -0.00001 2.02417 A19 2.04446 -0.00001 0.00007 -0.00001 0.00006 2.04451 A20 2.07289 -0.00006 -0.00003 0.00001 -0.00002 2.07287 A21 2.08604 0.00003 0.00005 0.00005 0.00010 2.08614 A22 2.12425 0.00004 -0.00002 -0.00006 -0.00008 2.12416 D1 -3.10000 -0.00102 0.01036 0.00160 0.01197 -3.08803 D2 0.00799 0.00110 0.01244 0.00263 0.01507 0.02306 D3 -0.14975 -0.00109 -0.01649 -0.00369 -0.02018 -0.16993 D4 2.95825 0.00104 -0.01442 -0.00266 -0.01709 2.94116 D5 -0.87267 0.00380 0.00000 0.00000 0.00000 -0.87266 D6 2.39630 0.00244 0.00032 -0.00070 -0.00038 2.39592 D7 2.30220 0.00169 -0.00207 -0.00100 -0.00306 2.29913 D8 -0.71202 0.00034 -0.00174 -0.00170 -0.00345 -0.71547 D9 -3.06412 -0.00069 0.00035 -0.00054 -0.00019 -3.06431 D10 0.06406 -0.00076 0.00055 -0.00039 0.00016 0.06422 D11 -0.04811 0.00064 -0.00001 0.00020 0.00019 -0.04792 D12 3.08007 0.00057 0.00019 0.00035 0.00054 3.08061 D13 3.07901 0.00069 -0.00021 0.00033 0.00012 3.07913 D14 -0.05877 0.00077 -0.00012 0.00021 0.00009 -0.05868 D15 0.05902 -0.00060 0.00008 -0.00031 -0.00022 0.05880 D16 -3.07876 -0.00052 0.00017 -0.00042 -0.00025 -3.07902 D17 0.00726 -0.00026 -0.00006 0.00003 -0.00003 0.00723 D18 -3.12143 -0.00020 -0.00025 -0.00011 -0.00036 -3.12179 D19 -0.00926 0.00015 0.00002 0.00004 0.00006 -0.00920 D20 -3.13916 -0.00002 0.00018 -0.00005 0.00013 -3.13903 D21 3.11944 0.00022 -0.00005 0.00010 0.00005 3.11949 D22 -0.01046 0.00005 0.00012 0.00001 0.00012 -0.01034 D23 -0.03276 0.00024 -0.00009 0.00019 0.00011 -0.03265 D24 3.10493 0.00016 -0.00017 0.00031 0.00014 3.10507 D25 3.12184 0.00018 -0.00002 0.00014 0.00012 3.12196 D26 -0.02365 0.00009 -0.00010 0.00025 0.00015 -0.02350 D27 0.02232 -0.00015 0.00006 -0.00016 -0.00010 0.02222 D28 -3.13049 0.00002 -0.00010 -0.00007 -0.00017 -3.13066 Item Value Threshold Converged? Maximum Force 0.000344 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.014851 0.001800 NO RMS Displacement 0.003920 0.001200 NO Predicted change in Energy=-1.220483D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.554214 0.544111 0.728910 2 6 0 0.466617 -0.364339 0.794735 3 6 0 1.489595 -0.096043 1.863786 4 6 0 2.096185 1.155773 2.024639 5 6 0 2.970309 -0.910605 3.568879 6 6 0 3.481561 0.386522 3.668940 7 7 0 3.069869 1.406896 2.907719 8 6 0 1.970203 -1.159517 2.635356 9 1 0 1.559501 -2.154260 2.490489 10 1 0 -1.292100 0.381151 0.057795 11 1 0 -0.691383 1.247448 1.438713 12 8 0 0.532921 -1.343402 0.064514 13 1 0 1.789247 1.995302 1.401809 14 1 0 4.266814 0.614411 4.387931 15 1 0 3.359052 -1.703448 4.200877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.368105 0.000000 3 C 2.423819 1.503774 0.000000 4 C 3.012916 2.545368 1.400311 0.000000 5 C 4.754354 3.776606 2.400701 2.723727 0.000000 6 C 4.995608 4.232580 2.731187 2.283580 1.397830 7 N 4.315737 3.791951 2.417827 1.338265 2.412023 8 C 3.592988 2.506185 1.399028 2.397794 1.390552 9 H 3.853850 2.696997 2.152649 3.385463 2.167944 10 H 1.010657 2.047418 3.350693 3.993619 5.671373 11 H 1.008621 2.086511 2.596598 2.849956 4.754238 12 O 2.277278 1.223186 2.389249 3.540023 4.290542 13 H 2.837350 2.772326 2.162623 1.089466 3.812531 14 H 6.052743 5.320762 3.819555 3.254206 2.162741 15 H 5.693832 4.664889 3.397148 3.808673 1.085883 6 7 8 9 10 6 C 0.000000 7 N 1.337950 0.000000 8 C 2.396401 2.805338 0.000000 9 H 3.396856 3.890645 1.085898 0.000000 10 H 5.985669 5.310460 4.433971 4.525255 0.000000 11 H 4.809217 4.041091 3.782786 4.212401 1.737316 12 O 4.967797 4.699368 2.951071 2.756213 2.510942 13 H 3.254533 2.062518 3.392236 4.296145 3.729149 14 H 1.088809 2.061975 3.390098 4.312235 7.050250 15 H 2.160079 3.380847 2.162318 2.523300 6.568401 11 12 13 14 15 11 H 0.000000 12 O 3.178025 0.000000 13 H 2.591171 3.809679 0.000000 14 H 5.803649 6.038786 4.118511 0.000000 15 H 5.722181 5.022564 4.896919 2.496296 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8710249 1.1923067 0.9732850 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.8549341478 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.74D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.003756 0.003579 -0.003650 Rot= 1.000000 -0.000003 0.000283 0.000292 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.984225724 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001909664 0.001959396 -0.002302861 2 6 -0.004000681 -0.002192648 0.004364916 3 6 0.004807331 -0.000766743 -0.004417838 4 6 -0.002720894 0.001020762 0.002352000 5 6 -0.000001318 -0.000003385 -0.000000253 6 6 0.000000668 -0.000002064 0.000002578 7 7 -0.000002139 -0.000000869 -0.000001077 8 6 0.000000856 0.000000329 0.000001611 9 1 -0.000003050 -0.000001186 -0.000000450 10 1 0.000006364 0.000000421 0.000007017 11 1 -0.000000920 -0.000005895 -0.000005847 12 8 0.000003215 -0.000004206 -0.000001241 13 1 0.000001785 -0.000001463 -0.000000870 14 1 0.000000479 -0.000001799 0.000000863 15 1 -0.000001360 -0.000000649 0.000001453 ------------------------------------------------------------------- Cartesian Forces: Max 0.004807331 RMS 0.001562390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003800826 RMS 0.000698973 Search for a local minimum. Step number 4 out of a maximum of 75 on scan point 63 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.35D-06 DEPred=-1.22D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.32D-02 DXNew= 4.3310D-01 9.9642D-02 Trust test= 1.11D+00 RLast= 3.32D-02 DXMaxT set to 2.58D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00157 0.01435 0.01713 0.01803 0.01884 Eigenvalues --- 0.02441 0.02782 0.03042 0.03533 0.03767 Eigenvalues --- 0.03930 0.11389 0.12091 0.12298 0.13344 Eigenvalues --- 0.13867 0.15331 0.15668 0.19767 0.21007 Eigenvalues --- 0.22660 0.24141 0.25732 0.29331 0.34727 Eigenvalues --- 0.34947 0.35141 0.35373 0.35543 0.42736 Eigenvalues --- 0.44377 0.45130 0.46623 0.47493 0.49147 Eigenvalues --- 0.52301 0.58538 0.892921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.00574688D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03997 -0.06223 0.02226 Iteration 1 RMS(Cart)= 0.00033653 RMS(Int)= 0.00000199 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000196 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58534 -0.00002 -0.00004 0.00004 0.00000 2.58535 R2 1.90986 -0.00001 -0.00001 0.00001 0.00000 1.90986 R3 1.90602 -0.00001 -0.00001 0.00001 0.00000 1.90602 R4 2.84172 -0.00001 0.00000 -0.00001 -0.00002 2.84170 R5 2.31149 0.00000 0.00001 0.00000 0.00000 2.31149 R6 2.64620 -0.00003 0.00000 0.00000 0.00001 2.64621 R7 2.64378 -0.00003 0.00000 0.00001 0.00001 2.64379 R8 2.52895 0.00000 0.00000 0.00000 0.00000 2.52895 R9 2.05879 0.00000 -0.00001 0.00000 -0.00001 2.05879 R10 2.64152 0.00003 0.00000 0.00000 0.00000 2.64152 R11 2.62776 0.00000 0.00000 0.00000 0.00000 2.62776 R12 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R13 2.52836 0.00003 0.00000 0.00000 0.00001 2.52836 R14 2.05755 0.00000 0.00000 0.00000 0.00000 2.05755 R15 2.05205 0.00000 0.00000 0.00000 0.00001 2.05206 A1 2.05970 0.00000 -0.00015 -0.00003 -0.00020 2.05951 A2 2.13017 0.00000 -0.00014 -0.00004 -0.00019 2.12998 A3 2.07197 0.00000 -0.00016 0.00000 -0.00017 2.07180 A4 2.00791 0.00002 -0.00001 0.00000 -0.00001 2.00790 A5 2.14506 0.00007 0.00001 0.00001 0.00002 2.14508 A6 2.12979 -0.00002 0.00000 0.00000 0.00000 2.12979 A7 2.13630 0.00000 0.00001 0.00001 0.00001 2.13631 A8 2.08305 0.00000 -0.00001 0.00000 -0.00002 2.08303 A9 2.05712 0.00014 0.00001 0.00000 0.00000 2.05713 A10 2.16364 -0.00006 -0.00001 -0.00001 -0.00001 2.16362 A11 2.09574 0.00003 -0.00001 0.00000 -0.00001 2.09572 A12 2.02374 0.00003 0.00002 0.00001 0.00003 2.02377 A13 2.06828 0.00000 0.00000 -0.00001 -0.00001 2.06827 A14 2.10011 0.00000 0.00001 -0.00001 0.00000 2.10011 A15 2.11473 0.00000 0.00000 0.00001 0.00001 2.11474 A16 2.15847 0.00003 0.00000 0.00000 0.00000 2.15847 A17 2.10049 -0.00001 0.00000 0.00000 0.00000 2.10049 A18 2.02417 -0.00001 0.00000 0.00000 0.00000 2.02417 A19 2.04451 -0.00001 0.00001 0.00001 0.00001 2.04453 A20 2.07287 -0.00006 0.00000 0.00001 0.00001 2.07288 A21 2.08614 0.00003 0.00001 -0.00001 0.00000 2.08614 A22 2.12416 0.00003 0.00000 0.00000 0.00000 2.12416 D1 -3.08803 -0.00104 0.00094 0.00016 0.00110 -3.08693 D2 0.02306 0.00105 0.00116 0.00011 0.00128 0.02433 D3 -0.16993 -0.00105 -0.00155 -0.00023 -0.00178 -0.17171 D4 2.94116 0.00104 -0.00133 -0.00027 -0.00161 2.93955 D5 -0.87266 0.00380 0.00000 0.00000 0.00000 -0.87266 D6 2.39592 0.00245 0.00000 0.00002 0.00002 2.39594 D7 2.29913 0.00173 -0.00022 0.00005 -0.00017 2.29896 D8 -0.71547 0.00038 -0.00022 0.00006 -0.00015 -0.71562 D9 -3.06431 -0.00069 0.00001 -0.00001 0.00000 -3.06431 D10 0.06422 -0.00076 0.00003 -0.00002 0.00002 0.06423 D11 -0.04792 0.00064 0.00001 -0.00003 -0.00002 -0.04794 D12 3.08061 0.00057 0.00003 -0.00003 0.00000 3.08061 D13 3.07913 0.00068 0.00000 0.00000 -0.00001 3.07913 D14 -0.05868 0.00077 0.00000 0.00000 -0.00001 -0.05869 D15 0.05880 -0.00060 -0.00001 0.00001 0.00001 0.05881 D16 -3.07902 -0.00052 0.00000 0.00001 0.00001 -3.07901 D17 0.00723 -0.00026 0.00000 0.00002 0.00002 0.00724 D18 -3.12179 -0.00019 -0.00003 0.00003 0.00000 -3.12179 D19 -0.00920 0.00015 0.00000 -0.00001 -0.00001 -0.00920 D20 -3.13903 -0.00002 0.00001 -0.00001 0.00000 -3.13902 D21 3.11949 0.00022 0.00000 0.00000 0.00000 3.11949 D22 -0.01034 0.00004 0.00001 0.00000 0.00001 -0.01033 D23 -0.03265 0.00024 0.00000 0.00000 0.00000 -0.03265 D24 3.10507 0.00016 0.00000 0.00001 0.00000 3.10508 D25 3.12196 0.00017 0.00000 0.00000 0.00000 3.12196 D26 -0.02350 0.00009 0.00000 0.00000 0.00000 -0.02350 D27 0.02222 -0.00015 0.00000 0.00000 0.00000 0.02222 D28 -3.13066 0.00002 -0.00001 0.00000 -0.00001 -3.13068 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001283 0.001800 YES RMS Displacement 0.000337 0.001200 YES Predicted change in Energy=-1.811478D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3681 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0107 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0086 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5038 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2232 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4003 -DE/DX = 0.0 ! ! R7 R(3,8) 1.399 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3383 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3978 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3906 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.338 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,10) 118.0122 -DE/DX = 0.0 ! ! A2 A(2,1,11) 122.0497 -DE/DX = 0.0 ! ! A3 A(10,1,11) 118.7151 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.045 -DE/DX = 0.0 ! ! A5 A(1,2,12) 122.9031 -DE/DX = 0.0001 ! ! A6 A(3,2,12) 122.0281 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.4009 -DE/DX = 0.0 ! ! A8 A(2,3,8) 119.35 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.8644 -DE/DX = 0.0001 ! ! A10 A(3,4,7) 123.9673 -DE/DX = -0.0001 ! ! A11 A(3,4,13) 120.0768 -DE/DX = 0.0 ! ! A12 A(7,4,13) 115.952 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.5036 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.3272 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.165 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.6714 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.3493 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.9762 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.1421 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.7668 -DE/DX = -0.0001 ! ! A21 A(3,8,9) 119.5273 -DE/DX = 0.0 ! ! A22 A(5,8,9) 121.7055 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -176.9314 -DE/DX = -0.001 ! ! D2 D(10,1,2,12) 1.3211 -DE/DX = 0.001 ! ! D3 D(11,1,2,3) -9.7364 -DE/DX = -0.001 ! ! D4 D(11,1,2,12) 168.5161 -DE/DX = 0.001 ! ! D5 D(1,2,3,4) -50.0 -DE/DX = 0.0038 ! ! D6 D(1,2,3,8) 137.2762 -DE/DX = 0.0024 ! ! D7 D(12,2,3,4) 131.7307 -DE/DX = 0.0017 ! ! D8 D(12,2,3,8) -40.9932 -DE/DX = 0.0004 ! ! D9 D(2,3,4,7) -175.5719 -DE/DX = -0.0007 ! ! D10 D(2,3,4,13) 3.6794 -DE/DX = -0.0008 ! ! D11 D(8,3,4,7) -2.7454 -DE/DX = 0.0006 ! ! D12 D(8,3,4,13) 176.506 -DE/DX = 0.0006 ! ! D13 D(2,3,8,5) 176.4214 -DE/DX = 0.0007 ! ! D14 D(2,3,8,9) -3.3621 -DE/DX = 0.0008 ! ! D15 D(4,3,8,5) 3.3689 -DE/DX = -0.0006 ! ! D16 D(4,3,8,9) -176.4146 -DE/DX = -0.0005 ! ! D17 D(3,4,7,6) 0.4141 -DE/DX = -0.0003 ! ! D18 D(13,4,7,6) -178.8654 -DE/DX = -0.0002 ! ! D19 D(8,5,6,7) -0.5269 -DE/DX = 0.0002 ! ! D20 D(8,5,6,14) -179.8529 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) 178.7337 -DE/DX = 0.0002 ! ! D22 D(15,5,6,14) -0.5924 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) -1.871 -DE/DX = 0.0002 ! ! D24 D(6,5,8,9) 177.9076 -DE/DX = 0.0002 ! ! D25 D(15,5,8,3) 178.8749 -DE/DX = 0.0002 ! ! D26 D(15,5,8,9) -1.3465 -DE/DX = 0.0001 ! ! D27 D(5,6,7,4) 1.2732 -DE/DX = -0.0001 ! ! D28 D(14,6,7,4) -179.3737 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01371622 RMS(Int)= 0.00799274 Iteration 2 RMS(Cart)= 0.00018256 RMS(Int)= 0.00799200 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00799200 Iteration 1 RMS(Cart)= 0.00745767 RMS(Int)= 0.00435760 Iteration 2 RMS(Cart)= 0.00406182 RMS(Int)= 0.00486763 Iteration 3 RMS(Cart)= 0.00221364 RMS(Int)= 0.00549802 Iteration 4 RMS(Cart)= 0.00120677 RMS(Int)= 0.00591372 Iteration 5 RMS(Cart)= 0.00065798 RMS(Int)= 0.00615713 Iteration 6 RMS(Cart)= 0.00035878 RMS(Int)= 0.00629420 Iteration 7 RMS(Cart)= 0.00019564 RMS(Int)= 0.00637015 Iteration 8 RMS(Cart)= 0.00010669 RMS(Int)= 0.00641190 Iteration 9 RMS(Cart)= 0.00005818 RMS(Int)= 0.00643477 Iteration 10 RMS(Cart)= 0.00003173 RMS(Int)= 0.00644727 Iteration 11 RMS(Cart)= 0.00001730 RMS(Int)= 0.00645410 Iteration 12 RMS(Cart)= 0.00000944 RMS(Int)= 0.00645782 Iteration 13 RMS(Cart)= 0.00000515 RMS(Int)= 0.00645985 Iteration 14 RMS(Cart)= 0.00000281 RMS(Int)= 0.00646096 Iteration 15 RMS(Cart)= 0.00000153 RMS(Int)= 0.00646157 Iteration 16 RMS(Cart)= 0.00000083 RMS(Int)= 0.00646190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.534705 0.562163 0.714443 2 6 0 0.449372 -0.383191 0.814177 3 6 0 1.489194 -0.111173 1.865907 4 6 0 2.072408 1.150246 2.035645 5 6 0 2.982899 -0.913774 3.563701 6 6 0 3.478216 0.389634 3.666823 7 7 0 3.047349 1.409488 2.914987 8 6 0 1.981298 -1.171377 2.634140 9 1 0 1.579822 -2.169821 2.488820 10 1 0 -1.271970 0.410280 0.040050 11 1 0 -0.652463 1.287075 1.405864 12 8 0 0.498844 -1.369864 0.092892 13 1 0 1.746193 1.990109 1.423122 14 1 0 4.263824 0.624254 4.383261 15 1 0 3.383895 -1.704048 4.191258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.368228 0.000000 3 C 2.423926 1.503782 0.000000 4 C 2.981351 2.545124 1.400045 0.000000 5 C 4.761323 3.776262 2.399547 2.724725 0.000000 6 C 4.984962 4.231872 2.729526 2.283762 1.398158 7 N 4.288527 3.791647 2.416780 1.338268 2.412991 8 C 3.608417 2.506052 1.398707 2.399256 1.390556 9 H 3.883732 2.697108 2.152735 3.386864 2.168328 10 H 1.010661 2.047410 3.351074 3.964192 5.680946 11 H 1.008676 2.086605 2.598737 2.800048 4.766115 12 O 2.277560 1.223202 2.389284 3.549837 4.292442 13 H 2.782760 2.772204 2.162751 1.089482 3.813667 14 H 6.040692 5.320089 3.817918 3.254270 2.162864 15 H 5.707835 4.664843 3.396233 3.809680 1.085891 6 7 8 9 10 6 C 0.000000 7 N 1.338284 0.000000 8 C 2.396654 2.806458 0.000000 9 H 3.397410 3.891877 1.085905 0.000000 10 H 5.976468 5.283957 4.451370 4.559179 0.000000 11 H 4.793730 3.997631 3.806488 4.255117 1.737241 12 O 4.974482 4.709979 2.948730 2.747529 2.511471 13 H 3.255091 2.062957 3.393646 4.297489 3.676691 14 H 1.088812 2.062093 3.390228 4.312729 7.039481 15 H 2.160424 3.381750 2.162321 2.523869 6.586349 11 12 13 14 15 11 H 0.000000 12 O 3.179423 0.000000 13 H 2.499621 3.822933 0.000000 14 H 5.785681 6.046391 4.119035 0.000000 15 H 5.744339 5.023127 4.898106 2.496424 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8672101 1.1988003 0.9700416 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.9553625785 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.73D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.018126 -0.019086 0.014142 Rot= 0.999998 0.001677 -0.000999 0.000466 Ang= 0.23 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.984781707 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000941329 0.000969551 -0.001311661 2 6 0.000176566 0.001317056 0.000092192 3 6 0.001359076 -0.001235666 -0.002438521 4 6 -0.001786764 0.000602378 0.002290061 5 6 0.000204412 0.000150115 -0.000097763 6 6 -0.000155763 -0.000033653 -0.000000377 7 7 -0.000016433 -0.000138260 0.000090690 8 6 0.000818070 0.000083316 -0.000261761 9 1 -0.000061344 0.000078867 -0.000082984 10 1 0.000014555 -0.000039680 0.000083595 11 1 -0.000355476 -0.000313220 0.000122835 12 8 -0.001446015 -0.001403027 0.001582348 13 1 0.000290943 -0.000075863 -0.000081720 14 1 0.000014428 -0.000007204 -0.000034497 15 1 0.000002414 0.000045290 0.000047563 ------------------------------------------------------------------- Cartesian Forces: Max 0.002438521 RMS 0.000833252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002441534 RMS 0.000527856 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 64 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00157 0.01431 0.01713 0.01803 0.01884 Eigenvalues --- 0.02441 0.02782 0.03041 0.03532 0.03768 Eigenvalues --- 0.03927 0.11387 0.12092 0.12300 0.13349 Eigenvalues --- 0.13867 0.15346 0.15670 0.19777 0.21018 Eigenvalues --- 0.22660 0.24155 0.25727 0.29332 0.34729 Eigenvalues --- 0.34946 0.35141 0.35373 0.35542 0.42734 Eigenvalues --- 0.44381 0.45128 0.46626 0.47493 0.49152 Eigenvalues --- 0.52310 0.58540 0.892941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.72992736D-04 EMin= 1.56990663D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01490302 RMS(Int)= 0.00049855 Iteration 2 RMS(Cart)= 0.00048438 RMS(Int)= 0.00031731 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00031731 Iteration 1 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58558 0.00007 0.00000 0.00220 0.00220 2.58777 R2 1.90987 -0.00006 0.00000 0.00029 0.00029 1.91016 R3 1.90612 -0.00010 0.00000 0.00038 0.00038 1.90651 R4 2.84174 -0.00003 0.00000 -0.00161 -0.00161 2.84013 R5 2.31152 0.00014 0.00000 0.00029 0.00029 2.31181 R6 2.64570 0.00021 0.00000 0.00074 0.00074 2.64644 R7 2.64317 0.00008 0.00000 0.00070 0.00071 2.64388 R8 2.52896 -0.00003 0.00000 -0.00014 -0.00014 2.52882 R9 2.05882 -0.00010 0.00000 -0.00021 -0.00021 2.05862 R10 2.64214 -0.00031 0.00000 -0.00056 -0.00057 2.64157 R11 2.62777 0.00008 0.00000 -0.00025 -0.00025 2.62752 R12 2.05204 0.00000 0.00000 -0.00003 -0.00003 2.05201 R13 2.52899 -0.00028 0.00000 -0.00046 -0.00046 2.52853 R14 2.05756 -0.00001 0.00000 0.00000 0.00000 2.05755 R15 2.05206 -0.00004 0.00000 -0.00018 -0.00018 2.05189 A1 2.05950 -0.00011 0.00000 -0.00778 -0.00919 2.05030 A2 2.13006 0.00011 0.00000 -0.00553 -0.00694 2.12311 A3 2.07173 -0.00008 0.00000 -0.00610 -0.00759 2.06414 A4 2.00791 0.00056 0.00000 0.00275 0.00254 2.01045 A5 2.14532 -0.00037 0.00000 -0.00162 -0.00183 2.14349 A6 2.12981 -0.00019 0.00000 -0.00053 -0.00075 2.12907 A7 2.13627 0.00063 0.00000 0.00448 0.00442 2.14069 A8 2.08323 -0.00006 0.00000 -0.00356 -0.00362 2.07962 A9 2.05985 -0.00051 0.00000 -0.00255 -0.00260 2.05724 A10 2.16237 0.00020 0.00000 0.00107 0.00107 2.16345 A11 2.09632 0.00001 0.00000 -0.00002 -0.00002 2.09630 A12 2.02441 -0.00021 0.00000 -0.00107 -0.00107 2.02334 A13 2.06823 0.00003 0.00000 -0.00015 -0.00016 2.06808 A14 2.10018 -0.00007 0.00000 -0.00013 -0.00013 2.10005 A15 2.11472 0.00004 0.00000 0.00028 0.00028 2.11500 A16 2.15907 -0.00007 0.00000 -0.00037 -0.00039 2.15868 A17 2.10021 0.00004 0.00000 0.00022 0.00022 2.10042 A18 2.02389 0.00003 0.00000 0.00013 0.00014 2.02402 A19 2.04436 0.00010 0.00000 0.00016 0.00015 2.04451 A20 2.07163 0.00026 0.00000 0.00139 0.00139 2.07303 A21 2.08674 -0.00026 0.00000 -0.00250 -0.00250 2.08424 A22 2.12479 0.00000 0.00000 0.00112 0.00112 2.12591 D1 -3.11091 0.00029 0.00000 0.05554 0.05533 -3.05559 D2 0.04832 -0.00018 0.00000 0.01755 0.01736 0.06568 D3 -0.19571 -0.00014 0.00000 -0.04406 -0.04386 -0.23958 D4 2.96352 -0.00061 0.00000 -0.08205 -0.08183 2.88169 D5 -0.78540 0.00198 0.00000 0.00000 0.00000 -0.78540 D6 2.45212 0.00131 0.00000 0.02047 0.02048 2.47260 D7 2.33872 0.00244 0.00000 0.03760 0.03761 2.37633 D8 -0.70695 0.00177 0.00000 0.05807 0.05809 -0.64885 D9 -3.08014 -0.00038 0.00000 0.00698 0.00701 -3.07313 D10 0.04681 -0.00056 0.00000 0.00546 0.00549 0.05230 D11 -0.03325 0.00031 0.00000 -0.01329 -0.01328 -0.04654 D12 3.09371 0.00012 0.00000 -0.01480 -0.01481 3.07890 D13 3.09485 0.00039 0.00000 -0.00762 -0.00757 3.08728 D14 -0.04106 0.00043 0.00000 -0.00941 -0.00937 -0.05043 D15 0.04499 -0.00032 0.00000 0.01156 0.01154 0.05653 D16 -3.09092 -0.00027 0.00000 0.00977 0.00975 -3.08117 D17 0.00123 -0.00012 0.00000 0.00576 0.00578 0.00701 D18 -3.12628 0.00005 0.00000 0.00721 0.00723 -3.11904 D19 -0.00566 0.00002 0.00000 -0.00448 -0.00448 -0.01014 D20 -3.13955 -0.00002 0.00000 -0.00064 -0.00065 -3.14019 D21 3.12455 0.00010 0.00000 -0.00490 -0.00490 3.11965 D22 -0.00934 0.00007 0.00000 -0.00106 -0.00106 -0.01040 D23 -0.02715 0.00016 0.00000 -0.00343 -0.00343 -0.03058 D24 3.10863 0.00011 0.00000 -0.00162 -0.00160 3.10703 D25 3.12593 0.00007 0.00000 -0.00301 -0.00301 3.12292 D26 -0.02147 0.00003 0.00000 -0.00119 -0.00118 -0.02266 D27 0.01881 -0.00004 0.00000 0.00340 0.00340 0.02221 D28 -3.13018 -0.00001 0.00000 -0.00028 -0.00028 -3.13046 Item Value Threshold Converged? Maximum Force 0.001577 0.000450 NO RMS Force 0.000385 0.000300 NO Maximum Displacement 0.055116 0.001800 NO RMS Displacement 0.014837 0.001200 NO Predicted change in Energy=-1.392262D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.526058 0.573963 0.693396 2 6 0 0.454757 -0.374506 0.810188 3 6 0 1.486298 -0.101043 1.868460 4 6 0 2.077792 1.156710 2.039969 5 6 0 2.983030 -0.914592 3.560060 6 6 0 3.478529 0.387753 3.671365 7 7 0 3.051517 1.410764 2.922058 8 6 0 1.981901 -1.166006 2.628497 9 1 0 1.580444 -2.163113 2.474888 10 1 0 -1.279604 0.388257 0.045761 11 1 0 -0.666760 1.279753 1.400432 12 8 0 0.484573 -1.385541 0.122059 13 1 0 1.760450 1.998244 1.425276 14 1 0 4.263435 0.618133 4.389943 15 1 0 3.383873 -1.708774 4.182738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.369391 0.000000 3 C 2.426105 1.502930 0.000000 4 C 2.988794 2.547788 1.400436 0.000000 5 C 4.769409 3.774341 2.400746 2.724045 0.000000 6 C 4.993965 4.232088 2.731002 2.283596 1.397859 7 N 4.297233 3.793461 2.417755 1.338195 2.412264 8 C 3.614134 2.502976 1.399081 2.398035 1.390424 9 H 3.886212 2.690262 2.151454 3.384928 2.168791 10 H 1.010816 2.043077 3.348411 3.979886 5.676069 11 H 1.008879 2.083929 2.600251 2.820765 4.774946 12 O 2.277599 1.223358 2.388160 3.560866 4.275972 13 H 2.791477 2.777248 2.163001 1.089372 3.812691 14 H 6.050261 5.320339 3.819369 3.254148 2.162727 15 H 5.716113 4.661982 3.397274 3.808976 1.085876 6 7 8 9 10 6 C 0.000000 7 N 1.338041 0.000000 8 C 2.396171 2.805353 0.000000 9 H 3.397234 3.890581 1.085811 0.000000 10 H 5.982042 5.298793 4.441134 4.537622 0.000000 11 H 4.810012 4.019713 3.808580 4.249436 1.733631 12 O 4.970505 4.716834 2.927870 2.709494 2.502898 13 H 3.254288 2.062121 3.392530 4.295460 3.706352 14 H 1.088810 2.061964 3.389874 4.312912 7.046278 15 H 2.160066 3.381019 2.162356 2.524981 6.577243 11 12 13 14 15 11 H 0.000000 12 O 3.172318 0.000000 13 H 2.531441 3.843987 0.000000 14 H 5.803597 6.042297 4.118117 0.000000 15 H 5.751534 4.999953 4.897047 2.496209 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8712172 1.2002462 0.9677857 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.9547031286 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.74D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.002818 0.000383 0.001415 Rot= 0.999997 0.001883 0.000248 0.001828 Ang= 0.30 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.984918311 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001669358 0.001578863 -0.002078716 2 6 -0.003514167 -0.001764381 0.003989233 3 6 0.004291153 -0.000713424 -0.004055252 4 6 -0.002428841 0.000854839 0.002146514 5 6 0.000009011 0.000012136 0.000003530 6 6 0.000004168 -0.000018986 0.000012175 7 7 -0.000012692 0.000010020 -0.000002164 8 6 0.000031303 -0.000001350 0.000008469 9 1 -0.000007435 0.000001925 -0.000003177 10 1 -0.000005671 0.000011655 -0.000056761 11 1 0.000015357 0.000043049 0.000016494 12 8 -0.000043753 -0.000016258 0.000026548 13 1 -0.000006811 0.000003390 -0.000007612 14 1 0.000002720 0.000003227 -0.000000588 15 1 -0.000003703 -0.000004704 0.000001307 ------------------------------------------------------------------- Cartesian Forces: Max 0.004291153 RMS 0.001395179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003399931 RMS 0.000625562 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 64 out of 73 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= -1.37D-04 DEPred=-1.39D-04 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 4.3310D-01 4.0770D-01 Trust test= 9.81D-01 RLast= 1.36D-01 DXMaxT set to 4.08D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00165 0.01429 0.01712 0.01806 0.01877 Eigenvalues --- 0.02438 0.02780 0.03040 0.03531 0.03712 Eigenvalues --- 0.03900 0.11398 0.12094 0.12303 0.13354 Eigenvalues --- 0.13867 0.15349 0.15670 0.19779 0.21006 Eigenvalues --- 0.22659 0.24145 0.25733 0.29331 0.34732 Eigenvalues --- 0.34954 0.35141 0.35373 0.35545 0.42743 Eigenvalues --- 0.44373 0.45125 0.46626 0.47493 0.49154 Eigenvalues --- 0.52308 0.58540 0.892921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.99787616D-06 EMin= 1.65086822D-03 Quartic linear search produced a step of -0.00654. Iteration 1 RMS(Cart)= 0.00395320 RMS(Int)= 0.00005110 Iteration 2 RMS(Cart)= 0.00003713 RMS(Int)= 0.00003108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003108 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58777 0.00011 -0.00001 -0.00027 -0.00029 2.58749 R2 1.91016 0.00004 0.00000 -0.00006 -0.00006 1.91010 R3 1.90651 0.00004 0.00000 -0.00008 -0.00008 1.90642 R4 2.84013 -0.00002 0.00001 -0.00004 -0.00003 2.84010 R5 2.31181 0.00000 0.00000 0.00006 0.00006 2.31187 R6 2.64644 -0.00002 0.00000 0.00001 0.00001 2.64645 R7 2.64388 -0.00001 0.00000 0.00001 0.00000 2.64388 R8 2.52882 0.00000 0.00000 -0.00004 -0.00004 2.52878 R9 2.05862 0.00001 0.00000 0.00009 0.00010 2.05871 R10 2.64157 0.00002 0.00000 0.00000 0.00000 2.64157 R11 2.62752 0.00001 0.00000 0.00000 0.00001 2.62753 R12 2.05201 0.00000 0.00000 0.00001 0.00001 2.05202 R13 2.52853 0.00004 0.00000 0.00003 0.00003 2.52856 R14 2.05755 0.00000 0.00000 0.00000 0.00000 2.05755 R15 2.05189 0.00000 0.00000 -0.00001 -0.00001 2.05187 A1 2.05030 0.00001 0.00006 0.00287 0.00279 2.05309 A2 2.12311 0.00000 0.00005 0.00313 0.00303 2.12614 A3 2.06414 0.00001 0.00005 0.00291 0.00281 2.06695 A4 2.01045 -0.00001 -0.00002 0.00005 0.00003 2.01048 A5 2.14349 0.00003 0.00001 -0.00010 -0.00009 2.14340 A6 2.12907 0.00002 0.00000 -0.00001 -0.00001 2.12906 A7 2.14069 -0.00005 -0.00003 0.00005 0.00002 2.14071 A8 2.07962 0.00006 0.00002 0.00007 0.00009 2.07971 A9 2.05724 0.00011 0.00002 -0.00015 -0.00014 2.05711 A10 2.16345 -0.00005 -0.00001 0.00016 0.00015 2.16360 A11 2.09630 0.00001 0.00000 0.00007 0.00007 2.09637 A12 2.02334 0.00003 0.00001 -0.00023 -0.00022 2.02311 A13 2.06808 0.00000 0.00000 0.00005 0.00005 2.06812 A14 2.10005 0.00001 0.00000 -0.00001 -0.00001 2.10004 A15 2.11500 -0.00001 0.00000 -0.00003 -0.00003 2.11496 A16 2.15868 0.00002 0.00000 -0.00005 -0.00005 2.15863 A17 2.10042 -0.00001 0.00000 0.00007 0.00007 2.10050 A18 2.02402 -0.00001 0.00000 -0.00002 -0.00002 2.02400 A19 2.04451 0.00000 0.00000 -0.00006 -0.00006 2.04445 A20 2.07303 -0.00005 -0.00001 0.00004 0.00003 2.07305 A21 2.08424 0.00002 0.00002 -0.00020 -0.00018 2.08406 A22 2.12591 0.00003 -0.00001 0.00016 0.00016 2.12607 D1 -3.05559 -0.00095 -0.00036 -0.01158 -0.01196 -3.06755 D2 0.06568 0.00088 -0.00011 -0.01498 -0.01511 0.05057 D3 -0.23958 -0.00090 0.00029 0.01975 0.02006 -0.21952 D4 2.88169 0.00094 0.00053 0.01635 0.01690 2.89859 D5 -0.78540 0.00340 0.00000 0.00000 0.00000 -0.78540 D6 2.47260 0.00219 -0.00013 0.00039 0.00026 2.47286 D7 2.37633 0.00158 -0.00025 0.00337 0.00313 2.37946 D8 -0.64885 0.00036 -0.00038 0.00377 0.00339 -0.64547 D9 -3.07313 -0.00063 -0.00005 -0.00014 -0.00018 -3.07332 D10 0.05230 -0.00068 -0.00004 -0.00025 -0.00029 0.05201 D11 -0.04654 0.00057 0.00009 -0.00051 -0.00042 -0.04696 D12 3.07890 0.00051 0.00010 -0.00063 -0.00053 3.07837 D13 3.08728 0.00061 0.00005 0.00001 0.00006 3.08733 D14 -0.05043 0.00068 0.00006 -0.00013 -0.00007 -0.05049 D15 0.05653 -0.00054 -0.00008 0.00037 0.00029 0.05683 D16 -3.08117 -0.00046 -0.00006 0.00023 0.00017 -3.08100 D17 0.00701 -0.00023 -0.00004 0.00029 0.00025 0.00726 D18 -3.11904 -0.00018 -0.00005 0.00040 0.00035 -3.11869 D19 -0.01014 0.00014 0.00003 -0.00019 -0.00016 -0.01030 D20 -3.14019 -0.00002 0.00000 -0.00014 -0.00014 -3.14033 D21 3.11965 0.00020 0.00003 -0.00010 -0.00006 3.11959 D22 -0.01040 0.00004 0.00001 -0.00005 -0.00004 -0.01044 D23 -0.03058 0.00021 0.00002 -0.00005 -0.00003 -0.03061 D24 3.10703 0.00014 0.00001 0.00008 0.00010 3.10713 D25 3.12292 0.00015 0.00002 -0.00015 -0.00013 3.12280 D26 -0.02266 0.00008 0.00001 -0.00001 0.00000 -0.02266 D27 0.02221 -0.00013 -0.00002 0.00008 0.00005 0.02227 D28 -3.13046 0.00002 0.00000 0.00003 0.00003 -3.13043 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.014799 0.001800 NO RMS Displacement 0.003949 0.001200 NO Predicted change in Energy=-1.002371D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.528536 0.570982 0.696323 2 6 0 0.453434 -0.376233 0.811796 3 6 0 1.485372 -0.102235 1.869523 4 6 0 2.075456 1.156119 2.041505 5 6 0 2.984545 -0.914952 3.559394 6 6 0 3.478258 0.388006 3.671462 7 7 0 3.049336 1.410976 2.923161 8 6 0 1.983122 -1.167074 2.628333 9 1 0 1.582854 -2.164562 2.474138 10 1 0 -1.277887 0.392060 0.041996 11 1 0 -0.660999 1.287584 1.393951 12 8 0 0.482181 -1.388327 0.125122 13 1 0 1.756886 1.997717 1.427446 14 1 0 4.263247 0.619000 4.389753 15 1 0 3.386908 -1.709064 4.181188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.369239 0.000000 3 C 2.425993 1.502916 0.000000 4 C 2.988758 2.547791 1.400440 0.000000 5 C 4.769372 3.774392 2.400770 2.723925 0.000000 6 C 4.993929 4.232175 2.731101 2.283552 1.397860 7 N 4.297158 3.793506 2.417839 1.338175 2.412246 8 C 3.614129 2.503035 1.399083 2.397941 1.390427 9 H 3.886103 2.690184 2.151338 3.384782 2.168881 10 H 1.010784 2.044587 3.349594 3.978282 5.678793 11 H 1.008836 2.085462 2.600898 2.815101 4.778106 12 O 2.277436 1.223390 2.388171 3.561637 4.275527 13 H 2.791643 2.777346 2.163088 1.089423 3.812609 14 H 6.050199 5.320426 3.819467 3.254104 2.162772 15 H 5.716082 4.662028 3.397283 3.808861 1.085881 6 7 8 9 10 6 C 0.000000 7 N 1.338056 0.000000 8 C 2.396210 2.805366 0.000000 9 H 3.397314 3.890587 1.085805 0.000000 10 H 5.982804 5.297562 4.444572 4.542628 0.000000 11 H 4.809339 4.015009 3.813191 4.256641 1.735021 12 O 4.970751 4.717564 2.927088 2.707748 2.504901 13 H 3.254212 2.062003 3.392524 4.295395 3.702358 14 H 1.088810 2.061964 3.389930 4.313038 7.046889 15 H 2.160062 3.381011 2.162342 2.525095 6.580877 11 12 13 14 15 11 H 0.000000 12 O 3.174475 0.000000 13 H 2.520234 3.845285 0.000000 14 H 5.802588 6.042590 4.118005 0.000000 15 H 5.756226 4.999198 4.896967 2.496267 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8711700 1.2004774 0.9675731 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.9551009232 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.74D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.003885 -0.003512 0.003681 Rot= 1.000000 -0.000010 -0.000292 -0.000294 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.984918483 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001887734 0.001557708 -0.002158353 2 6 -0.003813807 -0.001705453 0.004091278 3 6 0.004347649 -0.000638643 -0.004075580 4 6 -0.002425252 0.000836144 0.002146970 5 6 0.000006324 0.000006894 0.000005304 6 6 -0.000005443 -0.000007270 0.000002789 7 7 -0.000003800 0.000002358 -0.000002806 8 6 -0.000004005 0.000002683 0.000006998 9 1 -0.000003588 0.000000308 0.000002788 10 1 0.000018372 -0.000009317 0.000051831 11 1 -0.000016444 -0.000043573 -0.000028334 12 8 0.000010189 0.000002587 -0.000039985 13 1 0.000003069 0.000000141 0.000001096 14 1 0.000001523 -0.000001697 -0.000001932 15 1 -0.000002522 -0.000002868 -0.000002065 ------------------------------------------------------------------- Cartesian Forces: Max 0.004347649 RMS 0.001429527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003400357 RMS 0.000625597 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 64 out of 73 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= -1.72D-07 DEPred=-1.00D-06 R= 1.72D-01 Trust test= 1.72D-01 RLast= 3.33D-02 DXMaxT set to 4.08D-01 ITU= 0 1 0 Eigenvalues --- 0.00278 0.01443 0.01711 0.01810 0.01890 Eigenvalues --- 0.02436 0.02778 0.03040 0.03531 0.03729 Eigenvalues --- 0.03917 0.11395 0.12098 0.12303 0.13348 Eigenvalues --- 0.13867 0.15274 0.15667 0.19772 0.20984 Eigenvalues --- 0.22658 0.24182 0.25736 0.29331 0.34732 Eigenvalues --- 0.34956 0.35141 0.35374 0.35545 0.42748 Eigenvalues --- 0.44465 0.45459 0.46669 0.47591 0.49851 Eigenvalues --- 0.52314 0.58533 0.892871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.79295311D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.56070 0.43930 Iteration 1 RMS(Cart)= 0.00175244 RMS(Int)= 0.00001139 Iteration 2 RMS(Cart)= 0.00000745 RMS(Int)= 0.00000806 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000806 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58749 -0.00014 0.00013 -0.00003 0.00009 2.58758 R2 1.91010 -0.00005 0.00003 -0.00001 0.00002 1.91012 R3 1.90642 -0.00005 0.00004 -0.00002 0.00002 1.90644 R4 2.84010 0.00000 0.00001 -0.00003 -0.00002 2.84008 R5 2.31187 0.00002 -0.00003 0.00001 -0.00002 2.31185 R6 2.64645 -0.00003 0.00000 0.00001 0.00001 2.64646 R7 2.64388 -0.00002 0.00000 0.00000 0.00000 2.64388 R8 2.52878 0.00000 0.00002 -0.00001 0.00001 2.52879 R9 2.05871 0.00000 -0.00004 0.00001 -0.00003 2.05868 R10 2.64157 0.00002 0.00000 -0.00002 -0.00002 2.64155 R11 2.62753 0.00000 0.00000 0.00001 0.00001 2.62754 R12 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R13 2.52856 0.00003 -0.00001 0.00003 0.00001 2.52857 R14 2.05755 0.00000 0.00000 0.00000 0.00000 2.05755 R15 2.05187 0.00000 0.00001 0.00001 0.00001 2.05188 A1 2.05309 -0.00002 -0.00122 -0.00006 -0.00125 2.05184 A2 2.12614 0.00001 -0.00133 0.00005 -0.00124 2.12490 A3 2.06695 -0.00001 -0.00123 -0.00002 -0.00122 2.06573 A4 2.01048 0.00000 -0.00001 -0.00007 -0.00009 2.01040 A5 2.14340 0.00003 0.00004 -0.00005 -0.00001 2.14339 A6 2.12906 0.00000 0.00000 0.00012 0.00012 2.12918 A7 2.14071 0.00000 -0.00001 -0.00013 -0.00014 2.14057 A8 2.07971 0.00001 -0.00004 0.00016 0.00011 2.07982 A9 2.05711 0.00011 0.00006 -0.00002 0.00004 2.05715 A10 2.16360 -0.00005 -0.00007 0.00001 -0.00005 2.16355 A11 2.09637 0.00003 -0.00003 -0.00002 -0.00005 2.09631 A12 2.02311 0.00002 0.00010 0.00001 0.00011 2.02322 A13 2.06812 0.00000 -0.00002 0.00001 -0.00002 2.06811 A14 2.10004 0.00001 0.00001 0.00003 0.00003 2.10007 A15 2.11496 0.00000 0.00002 -0.00003 -0.00002 2.11494 A16 2.15863 0.00002 0.00002 -0.00001 0.00001 2.15865 A17 2.10050 -0.00001 -0.00003 0.00002 -0.00001 2.10049 A18 2.02400 -0.00001 0.00001 -0.00002 -0.00001 2.02400 A19 2.04445 -0.00001 0.00003 0.00000 0.00002 2.04448 A20 2.07305 -0.00005 -0.00001 0.00001 0.00000 2.07305 A21 2.08406 0.00002 0.00008 -0.00002 0.00006 2.08412 A22 2.12607 0.00002 -0.00007 0.00001 -0.00006 2.12601 D1 -3.06755 -0.00092 0.00525 0.00000 0.00526 -3.06229 D2 0.05057 0.00097 0.00664 -0.00002 0.00663 0.05720 D3 -0.21952 -0.00096 -0.00881 -0.00012 -0.00893 -0.22845 D4 2.89859 0.00093 -0.00743 -0.00013 -0.00756 2.89103 D5 -0.78540 0.00340 0.00000 0.00000 0.00000 -0.78540 D6 2.47286 0.00219 -0.00011 -0.00008 -0.00019 2.47267 D7 2.37946 0.00153 -0.00137 0.00002 -0.00135 2.37810 D8 -0.64547 0.00032 -0.00149 -0.00006 -0.00155 -0.64702 D9 -3.07332 -0.00062 0.00008 -0.00015 -0.00007 -3.07338 D10 0.05201 -0.00068 0.00013 -0.00008 0.00005 0.05206 D11 -0.04696 0.00057 0.00019 -0.00006 0.00013 -0.04683 D12 3.07837 0.00051 0.00023 0.00001 0.00024 3.07861 D13 3.08733 0.00061 -0.00002 0.00007 0.00005 3.08738 D14 -0.05049 0.00068 0.00003 0.00000 0.00003 -0.05046 D15 0.05683 -0.00054 -0.00013 0.00001 -0.00012 0.05671 D16 -3.08100 -0.00046 -0.00008 -0.00007 -0.00014 -3.08114 D17 0.00726 -0.00023 -0.00011 0.00007 -0.00004 0.00721 D18 -3.11869 -0.00018 -0.00015 0.00000 -0.00015 -3.11884 D19 -0.01030 0.00014 0.00007 -0.00002 0.00005 -0.01025 D20 -3.14033 -0.00002 0.00006 0.00000 0.00006 -3.14027 D21 3.11959 0.00020 0.00003 0.00001 0.00004 3.11962 D22 -0.01044 0.00004 0.00002 0.00003 0.00004 -0.01039 D23 -0.03061 0.00022 0.00001 0.00003 0.00004 -0.03057 D24 3.10713 0.00014 -0.00004 0.00010 0.00006 3.10719 D25 3.12280 0.00016 0.00006 0.00000 0.00005 3.12285 D26 -0.02266 0.00008 0.00000 0.00007 0.00007 -0.02258 D27 0.02227 -0.00013 -0.00002 -0.00003 -0.00005 0.02221 D28 -3.13043 0.00002 -0.00001 -0.00005 -0.00006 -3.13049 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.006543 0.001800 NO RMS Displacement 0.001754 0.001200 NO Predicted change in Energy=-3.621682D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.527338 0.572366 0.695132 2 6 0 0.454040 -0.375484 0.811016 3 6 0 1.485814 -0.101852 1.868985 4 6 0 2.076465 1.156274 2.040730 5 6 0 2.983901 -0.914774 3.559723 6 6 0 3.478306 0.387941 3.671444 7 7 0 3.050187 1.410885 2.922637 8 6 0 1.982652 -1.166679 2.628409 9 1 0 1.581865 -2.164015 2.474541 10 1 0 -1.278567 0.390577 0.043741 11 1 0 -0.663441 1.284122 1.397022 12 8 0 0.483087 -1.387022 0.123552 13 1 0 1.758399 1.997797 1.426337 14 1 0 4.263218 0.618757 4.389878 15 1 0 3.385589 -1.708893 4.181942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.369289 0.000000 3 C 2.425960 1.502907 0.000000 4 C 2.988540 2.547693 1.400445 0.000000 5 C 4.769305 3.774443 2.400771 2.723971 0.000000 6 C 4.993760 4.232145 2.731077 2.283577 1.397850 7 N 4.296927 3.793420 2.417813 1.338178 2.412252 8 C 3.614124 2.503110 1.399081 2.397974 1.390432 9 H 3.886234 2.690380 2.151380 3.384840 2.168854 10 H 1.010793 2.043891 3.349001 3.978756 5.677562 11 H 1.008846 2.084816 2.600571 2.817408 4.776560 12 O 2.277469 1.223381 2.388234 3.561289 4.276021 13 H 2.791256 2.777127 2.163046 1.089406 3.812644 14 H 6.050018 5.320394 3.819443 3.254122 2.162758 15 H 5.716029 4.662092 3.397278 3.808908 1.085880 6 7 8 9 10 6 C 0.000000 7 N 1.338063 0.000000 8 C 2.396195 2.805359 0.000000 9 H 3.397285 3.890587 1.085810 0.000000 10 H 5.982314 5.297847 4.443097 4.540573 0.000000 11 H 4.809387 4.016790 3.811109 4.253480 1.734408 12 O 4.970853 4.717326 2.927722 2.708907 2.503928 13 H 3.254262 2.062061 3.392517 4.295413 3.703767 14 H 1.088810 2.061966 3.389916 4.313002 7.046442 15 H 2.160074 3.381029 2.162335 2.525030 6.579274 11 12 13 14 15 11 H 0.000000 12 O 3.173526 0.000000 13 H 2.524976 3.844564 0.000000 14 H 5.802746 6.042687 4.118063 0.000000 15 H 5.754004 4.999865 4.897005 2.496282 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8712195 1.2003675 0.9676676 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.9550709747 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.74D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.001699 0.001590 -0.001687 Rot= 1.000000 -0.000004 0.000130 0.000128 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.984918868 A.U. after 9 cycles NFock= 9 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001780459 0.001573670 -0.002135716 2 6 -0.003690496 -0.001748547 0.004047668 3 6 0.004338050 -0.000661695 -0.004063098 4 6 -0.002429736 0.000847298 0.002150702 5 6 0.000002524 0.000001233 0.000002014 6 6 -0.000001119 -0.000001136 0.000000009 7 7 -0.000001051 -0.000001698 -0.000000471 8 6 -0.000000499 -0.000000349 0.000000681 9 1 -0.000001597 0.000000261 0.000000360 10 1 0.000003181 0.000000121 0.000003252 11 1 -0.000000414 -0.000002486 -0.000002779 12 8 0.000000367 -0.000003880 -0.000002156 13 1 0.000001625 -0.000000540 -0.000000475 14 1 0.000000327 -0.000001137 -0.000000035 15 1 -0.000001621 -0.000001116 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.004338050 RMS 0.001416419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003400195 RMS 0.000625229 Search for a local minimum. Step number 4 out of a maximum of 75 on scan point 64 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.85D-07 DEPred=-3.62D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.48D-02 DXMaxT set to 4.08D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00266 0.01442 0.01711 0.01810 0.01889 Eigenvalues --- 0.02436 0.02778 0.03040 0.03531 0.03738 Eigenvalues --- 0.03923 0.11396 0.12097 0.12285 0.13347 Eigenvalues --- 0.13865 0.15262 0.15665 0.19773 0.20977 Eigenvalues --- 0.22658 0.24182 0.25735 0.29332 0.34736 Eigenvalues --- 0.34956 0.35141 0.35374 0.35545 0.42748 Eigenvalues --- 0.44464 0.45375 0.46637 0.47523 0.49568 Eigenvalues --- 0.52313 0.58531 0.892811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-8.03910951D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06789 -0.06225 -0.00565 Iteration 1 RMS(Cart)= 0.00009849 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000057 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58758 -0.00001 0.00000 -0.00001 0.00000 2.58758 R2 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 R3 1.90644 0.00000 0.00000 0.00000 0.00000 1.90644 R4 2.84008 0.00000 0.00000 -0.00001 -0.00001 2.84007 R5 2.31185 0.00000 0.00000 0.00001 0.00001 2.31186 R6 2.64646 -0.00002 0.00000 0.00000 0.00000 2.64646 R7 2.64388 -0.00002 0.00000 0.00000 0.00000 2.64388 R8 2.52879 0.00000 0.00000 0.00000 0.00000 2.52879 R9 2.05868 0.00000 0.00000 0.00000 0.00000 2.05868 R10 2.64155 0.00002 0.00000 0.00000 0.00000 2.64155 R11 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R12 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R13 2.52857 0.00002 0.00000 0.00000 0.00000 2.52857 R14 2.05755 0.00000 0.00000 0.00000 0.00000 2.05755 R15 2.05188 0.00000 0.00000 0.00000 0.00000 2.05188 A1 2.05184 0.00000 -0.00007 -0.00001 -0.00008 2.05176 A2 2.12490 0.00000 -0.00007 0.00000 -0.00007 2.12484 A3 2.06573 0.00000 -0.00007 0.00000 -0.00007 2.06567 A4 2.01040 0.00001 -0.00001 0.00000 0.00000 2.01039 A5 2.14339 0.00004 0.00000 0.00000 0.00000 2.14339 A6 2.12918 -0.00001 0.00001 -0.00001 0.00000 2.12918 A7 2.14057 0.00000 -0.00001 0.00001 0.00000 2.14057 A8 2.07982 0.00001 0.00001 -0.00001 0.00000 2.07983 A9 2.05715 0.00011 0.00000 0.00000 0.00000 2.05715 A10 2.16355 -0.00005 0.00000 0.00000 -0.00001 2.16354 A11 2.09631 0.00002 0.00000 0.00000 0.00000 2.09631 A12 2.02322 0.00003 0.00001 0.00000 0.00001 2.02323 A13 2.06811 0.00000 0.00000 0.00000 0.00000 2.06810 A14 2.10007 0.00000 0.00000 0.00001 0.00001 2.10008 A15 2.11494 0.00000 0.00000 0.00000 -0.00001 2.11494 A16 2.15865 0.00002 0.00000 0.00000 0.00000 2.15865 A17 2.10049 -0.00001 0.00000 0.00000 0.00000 2.10049 A18 2.02400 -0.00001 0.00000 0.00000 0.00000 2.02400 A19 2.04448 -0.00001 0.00000 0.00001 0.00001 2.04448 A20 2.07305 -0.00005 0.00000 0.00000 0.00000 2.07305 A21 2.08412 0.00002 0.00000 -0.00001 0.00000 2.08412 A22 2.12601 0.00003 0.00000 0.00000 0.00000 2.12601 D1 -3.06229 -0.00093 0.00029 0.00001 0.00030 -3.06199 D2 0.05720 0.00094 0.00036 -0.00002 0.00034 0.05754 D3 -0.22845 -0.00094 -0.00049 0.00000 -0.00049 -0.22894 D4 2.89103 0.00093 -0.00042 -0.00003 -0.00044 2.89059 D5 -0.78540 0.00340 0.00000 0.00000 0.00000 -0.78540 D6 2.47267 0.00219 -0.00001 0.00000 -0.00002 2.47265 D7 2.37810 0.00155 -0.00007 0.00003 -0.00004 2.37806 D8 -0.64702 0.00034 -0.00009 0.00002 -0.00006 -0.64708 D9 -3.07338 -0.00062 -0.00001 -0.00001 -0.00002 -3.07340 D10 0.05206 -0.00068 0.00000 -0.00002 -0.00002 0.05204 D11 -0.04683 0.00057 0.00001 -0.00001 0.00000 -0.04683 D12 3.07861 0.00051 0.00001 -0.00001 0.00000 3.07861 D13 3.08738 0.00061 0.00000 0.00001 0.00001 3.08739 D14 -0.05046 0.00068 0.00000 0.00000 0.00001 -0.05046 D15 0.05671 -0.00054 -0.00001 0.00000 -0.00001 0.05670 D16 -3.08114 -0.00046 -0.00001 0.00000 -0.00001 -3.08115 D17 0.00721 -0.00023 0.00000 0.00001 0.00001 0.00722 D18 -3.11884 -0.00018 -0.00001 0.00002 0.00001 -3.11884 D19 -0.01025 0.00014 0.00000 -0.00001 -0.00001 -0.01026 D20 -3.14027 -0.00002 0.00000 0.00000 0.00000 -3.14027 D21 3.11962 0.00020 0.00000 0.00000 0.00000 3.11962 D22 -0.01039 0.00004 0.00000 0.00000 0.00001 -0.01039 D23 -0.03057 0.00021 0.00000 0.00001 0.00001 -0.03055 D24 3.10719 0.00014 0.00000 0.00001 0.00002 3.10720 D25 3.12285 0.00016 0.00000 0.00000 0.00000 3.12285 D26 -0.02258 0.00008 0.00001 0.00000 0.00001 -0.02258 D27 0.02221 -0.00013 0.00000 0.00000 0.00000 0.02221 D28 -3.13049 0.00002 0.00000 0.00000 -0.00001 -3.13050 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000362 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-9.728763D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3693 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0108 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0088 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5029 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2234 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4004 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3991 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3382 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3979 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3904 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3381 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0858 -DE/DX = 0.0 ! ! A1 A(2,1,10) 117.5619 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.7478 -DE/DX = 0.0 ! ! A3 A(10,1,11) 118.3578 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.1872 -DE/DX = 0.0 ! ! A5 A(1,2,12) 122.8072 -DE/DX = 0.0 ! ! A6 A(3,2,12) 121.9931 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.6456 -DE/DX = 0.0 ! ! A8 A(2,3,8) 119.1652 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.8659 -DE/DX = 0.0001 ! ! A10 A(3,4,7) 123.9621 -DE/DX = -0.0001 ! ! A11 A(3,4,13) 120.1098 -DE/DX = 0.0 ! ! A12 A(7,4,13) 115.9221 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.4939 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.3253 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.1773 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.6814 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.3492 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.9664 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.14 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.777 -DE/DX = 0.0 ! ! A21 A(3,8,9) 119.4114 -DE/DX = 0.0 ! ! A22 A(5,8,9) 121.8113 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -175.4562 -DE/DX = -0.0009 ! ! D2 D(10,1,2,12) 3.2772 -DE/DX = 0.0009 ! ! D3 D(11,1,2,3) -13.0895 -DE/DX = -0.0009 ! ! D4 D(11,1,2,12) 165.6439 -DE/DX = 0.0009 ! ! D5 D(1,2,3,4) -45.0 -DE/DX = 0.0034 ! ! D6 D(1,2,3,8) 141.6734 -DE/DX = 0.0022 ! ! D7 D(12,2,3,4) 136.2552 -DE/DX = 0.0015 ! ! D8 D(12,2,3,8) -37.0713 -DE/DX = 0.0003 ! ! D9 D(2,3,4,7) -176.0919 -DE/DX = -0.0006 ! ! D10 D(2,3,4,13) 2.9828 -DE/DX = -0.0007 ! ! D11 D(8,3,4,7) -2.6832 -DE/DX = 0.0006 ! ! D12 D(8,3,4,13) 176.3915 -DE/DX = 0.0005 ! ! D13 D(2,3,8,5) 176.8941 -DE/DX = 0.0006 ! ! D14 D(2,3,8,9) -2.8913 -DE/DX = 0.0007 ! ! D15 D(4,3,8,5) 3.249 -DE/DX = -0.0005 ! ! D16 D(4,3,8,9) -176.5363 -DE/DX = -0.0005 ! ! D17 D(3,4,7,6) 0.4134 -DE/DX = -0.0002 ! ! D18 D(13,4,7,6) -178.6966 -DE/DX = -0.0002 ! ! D19 D(8,5,6,7) -0.5874 -DE/DX = 0.0001 ! ! D20 D(8,5,6,14) -179.924 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) 178.7412 -DE/DX = 0.0002 ! ! D22 D(15,5,6,14) -0.5955 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) -1.7513 -DE/DX = 0.0002 ! ! D24 D(6,5,8,9) 178.0287 -DE/DX = 0.0001 ! ! D25 D(15,5,8,3) 178.9261 -DE/DX = 0.0002 ! ! D26 D(15,5,8,9) -1.2939 -DE/DX = 0.0001 ! ! D27 D(5,6,7,4) 1.2728 -DE/DX = -0.0001 ! ! D28 D(14,6,7,4) -179.3639 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01356526 RMS(Int)= 0.00799195 Iteration 2 RMS(Cart)= 0.00018441 RMS(Int)= 0.00799121 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00799121 Iteration 1 RMS(Cart)= 0.00737421 RMS(Int)= 0.00435607 Iteration 2 RMS(Cart)= 0.00401556 RMS(Int)= 0.00486590 Iteration 3 RMS(Cart)= 0.00218787 RMS(Int)= 0.00549590 Iteration 4 RMS(Cart)= 0.00119238 RMS(Int)= 0.00591121 Iteration 5 RMS(Cart)= 0.00064993 RMS(Int)= 0.00615431 Iteration 6 RMS(Cart)= 0.00035428 RMS(Int)= 0.00629116 Iteration 7 RMS(Cart)= 0.00019313 RMS(Int)= 0.00636696 Iteration 8 RMS(Cart)= 0.00010528 RMS(Int)= 0.00640862 Iteration 9 RMS(Cart)= 0.00005739 RMS(Int)= 0.00643143 Iteration 10 RMS(Cart)= 0.00003129 RMS(Int)= 0.00644390 Iteration 11 RMS(Cart)= 0.00001706 RMS(Int)= 0.00645070 Iteration 12 RMS(Cart)= 0.00000930 RMS(Int)= 0.00645441 Iteration 13 RMS(Cart)= 0.00000507 RMS(Int)= 0.00645644 Iteration 14 RMS(Cart)= 0.00000276 RMS(Int)= 0.00645754 Iteration 15 RMS(Cart)= 0.00000151 RMS(Int)= 0.00645814 Iteration 16 RMS(Cart)= 0.00000082 RMS(Int)= 0.00645847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.507592 0.587940 0.680008 2 6 0 0.435973 -0.392877 0.831534 3 6 0 1.484985 -0.115842 1.871533 4 6 0 2.053010 1.151106 2.052556 5 6 0 2.996509 -0.917735 3.554093 6 6 0 3.475635 0.390698 3.669146 7 7 0 3.028484 1.413161 2.930341 8 6 0 1.993262 -1.177613 2.627123 9 1 0 1.601200 -2.178328 2.472694 10 1 0 -1.258448 0.417322 0.025167 11 1 0 -0.624242 1.322274 1.361939 12 8 0 0.447941 -1.411348 0.153834 13 1 0 1.715827 1.993057 1.449007 14 1 0 4.261311 0.627671 4.384737 15 1 0 3.410322 -1.709485 4.171380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.369408 0.000000 3 C 2.425985 1.502921 0.000000 4 C 2.959346 2.547466 1.400207 0.000000 5 C 4.775578 3.774142 2.399739 2.724869 0.000000 6 C 4.983969 4.231498 2.729594 2.283735 1.398140 7 N 4.271865 3.793135 2.416882 1.338182 2.413124 8 C 3.628045 2.503018 1.398792 2.399298 1.390437 9 H 3.913179 2.690538 2.151453 3.386116 2.169195 10 H 1.010798 2.043946 3.349590 3.951519 5.686858 11 H 1.008902 2.084977 2.603210 2.770185 4.788843 12 O 2.277511 1.223399 2.388365 3.570374 4.277922 13 H 2.740312 2.777044 2.163162 1.089424 3.813692 14 H 6.038959 5.319772 3.817982 3.254173 2.162862 15 H 5.728690 4.662057 3.396457 3.809815 1.085887 6 7 8 9 10 6 C 0.000000 7 N 1.338360 0.000000 8 C 2.396422 2.806374 0.000000 9 H 3.397779 3.891706 1.085814 0.000000 10 H 5.974181 5.273473 4.459553 4.572240 0.000000 11 H 4.795835 3.976249 3.834248 4.294251 1.734392 12 O 4.977120 4.727161 2.925715 2.700996 2.504466 13 H 3.254765 2.062450 3.393829 4.296688 3.654665 14 H 1.088812 2.062067 3.390029 4.313435 7.036891 15 H 2.160387 3.381848 2.162331 2.525524 6.596348 11 12 13 14 15 11 H 0.000000 12 O 3.175183 0.000000 13 H 2.435868 3.856810 0.000000 14 H 5.786917 6.049787 4.118528 0.000000 15 H 5.776005 5.000526 4.898106 2.496397 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8679123 1.2064480 0.9646467 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0527395462 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.72D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.018821 -0.018284 0.015140 Rot= 0.999998 0.001681 -0.001072 0.000527 Ang= 0.24 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.985392123 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000740562 0.000667587 -0.001081449 2 6 0.000553459 0.001434365 -0.000432054 3 6 0.000968811 -0.001056043 -0.001957605 4 6 -0.001472484 0.000431533 0.002076408 5 6 0.000205066 0.000145701 -0.000099035 6 6 -0.000143584 -0.000047985 0.000011904 7 7 -0.000049535 -0.000102994 0.000060205 8 6 0.000753496 0.000085795 -0.000280509 9 1 -0.000071439 0.000074690 -0.000072370 10 1 -0.000005330 -0.000040000 0.000094078 11 1 -0.000402804 -0.000306845 0.000098630 12 8 -0.001439550 -0.001264763 0.001639528 13 1 0.000344987 -0.000056457 -0.000064748 14 1 0.000015901 -0.000005485 -0.000035248 15 1 0.000002445 0.000040901 0.000042265 ------------------------------------------------------------------- Cartesian Forces: Max 0.002076408 RMS 0.000742615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002219326 RMS 0.000482306 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 65 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00266 0.01438 0.01711 0.01810 0.01889 Eigenvalues --- 0.02435 0.02778 0.03040 0.03531 0.03739 Eigenvalues --- 0.03920 0.11394 0.12097 0.12286 0.13350 Eigenvalues --- 0.13864 0.15275 0.15667 0.19781 0.20985 Eigenvalues --- 0.22658 0.24194 0.25730 0.29333 0.34737 Eigenvalues --- 0.34954 0.35140 0.35374 0.35543 0.42745 Eigenvalues --- 0.44469 0.45371 0.46638 0.47522 0.49573 Eigenvalues --- 0.52322 0.58533 0.892831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.67642721D-04 EMin= 2.66223114D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01461530 RMS(Int)= 0.00034681 Iteration 2 RMS(Cart)= 0.00039040 RMS(Int)= 0.00018127 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00018127 Iteration 1 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58781 0.00010 0.00000 0.00176 0.00176 2.58956 R2 1.91013 -0.00005 0.00000 0.00023 0.00023 1.91036 R3 1.90655 -0.00011 0.00000 0.00027 0.00027 1.90682 R4 2.84011 0.00008 0.00000 -0.00140 -0.00140 2.83871 R5 2.31189 0.00013 0.00000 0.00042 0.00042 2.31231 R6 2.64601 0.00024 0.00000 0.00069 0.00069 2.64670 R7 2.64333 0.00007 0.00000 0.00071 0.00071 2.64405 R8 2.52880 -0.00005 0.00000 -0.00021 -0.00021 2.52858 R9 2.05871 -0.00011 0.00000 -0.00017 -0.00017 2.05854 R10 2.64210 -0.00031 0.00000 -0.00055 -0.00056 2.64155 R11 2.62754 0.00007 0.00000 -0.00020 -0.00020 2.62735 R12 2.05203 0.00000 0.00000 -0.00001 -0.00001 2.05201 R13 2.52913 -0.00025 0.00000 -0.00037 -0.00037 2.52876 R14 2.05756 -0.00001 0.00000 0.00002 0.00002 2.05757 R15 2.05189 -0.00003 0.00000 -0.00016 -0.00016 2.05173 A1 2.05175 -0.00013 0.00000 -0.00808 -0.00886 2.04289 A2 2.12491 0.00013 0.00000 -0.00505 -0.00582 2.11909 A3 2.06560 -0.00011 0.00000 -0.00650 -0.00733 2.05827 A4 2.01028 0.00076 0.00000 0.00361 0.00337 2.01366 A5 2.14326 -0.00040 0.00000 -0.00156 -0.00180 2.14146 A6 2.12934 -0.00034 0.00000 -0.00112 -0.00136 2.12798 A7 2.14052 0.00079 0.00000 0.00533 0.00527 2.14580 A8 2.08002 -0.00022 0.00000 -0.00414 -0.00418 2.07584 A9 2.05961 -0.00053 0.00000 -0.00252 -0.00256 2.05705 A10 2.16242 0.00021 0.00000 0.00106 0.00106 2.16348 A11 2.09683 0.00006 0.00000 0.00042 0.00042 2.09725 A12 2.02381 -0.00027 0.00000 -0.00151 -0.00151 2.02230 A13 2.06807 0.00003 0.00000 -0.00018 -0.00018 2.06789 A14 2.10015 -0.00006 0.00000 -0.00002 -0.00001 2.10013 A15 2.11492 0.00003 0.00000 0.00020 0.00020 2.11512 A16 2.15920 -0.00008 0.00000 -0.00042 -0.00043 2.15877 A17 2.10023 0.00004 0.00000 0.00027 0.00027 2.10050 A18 2.02374 0.00004 0.00000 0.00013 0.00013 2.02387 A19 2.04434 0.00010 0.00000 0.00023 0.00022 2.04456 A20 2.07194 0.00028 0.00000 0.00143 0.00143 2.07337 A21 2.08466 -0.00026 0.00000 -0.00263 -0.00263 2.08202 A22 2.12657 -0.00001 0.00000 0.00121 0.00121 2.12778 D1 -3.08596 0.00041 0.00000 0.04539 0.04525 -3.04071 D2 0.08153 -0.00029 0.00000 0.00559 0.00546 0.08699 D3 -0.25294 -0.00003 0.00000 -0.02778 -0.02766 -0.28060 D4 2.91455 -0.00073 0.00000 -0.06759 -0.06745 2.84710 D5 -0.69813 0.00152 0.00000 0.00000 0.00000 -0.69813 D6 2.52883 0.00100 0.00000 0.01869 0.01870 2.54753 D7 2.41779 0.00222 0.00000 0.03945 0.03944 2.45723 D8 -0.63843 0.00169 0.00000 0.05813 0.05815 -0.58029 D9 -3.08931 -0.00030 0.00000 0.00582 0.00586 -3.08345 D10 0.03457 -0.00048 0.00000 0.00380 0.00382 0.03839 D11 -0.03214 0.00024 0.00000 -0.01274 -0.01274 -0.04487 D12 3.09174 0.00005 0.00000 -0.01477 -0.01477 3.07697 D13 3.10306 0.00031 0.00000 -0.00682 -0.00677 3.09629 D14 -0.03287 0.00034 0.00000 -0.00875 -0.00871 -0.04158 D15 0.04288 -0.00026 0.00000 0.01061 0.01059 0.05347 D16 -3.09305 -0.00023 0.00000 0.00868 0.00865 -3.08440 D17 0.00120 -0.00009 0.00000 0.00586 0.00588 0.00708 D18 -3.12335 0.00009 0.00000 0.00779 0.00782 -3.11554 D19 -0.00671 0.00000 0.00000 -0.00456 -0.00457 -0.01128 D20 -3.14078 -0.00002 0.00000 -0.00081 -0.00081 3.14159 D21 3.12467 0.00008 0.00000 -0.00457 -0.00457 3.12010 D22 -0.00940 0.00007 0.00000 -0.00082 -0.00081 -0.01021 D23 -0.02506 0.00014 0.00000 -0.00269 -0.00268 -0.02775 D24 3.11073 0.00011 0.00000 -0.00072 -0.00071 3.11002 D25 3.12683 0.00006 0.00000 -0.00268 -0.00268 3.12415 D26 -0.02056 0.00002 0.00000 -0.00071 -0.00071 -0.02127 D27 0.01881 -0.00003 0.00000 0.00306 0.00306 0.02187 D28 -3.13000 -0.00001 0.00000 -0.00054 -0.00054 -3.13054 Item Value Threshold Converged? Maximum Force 0.001540 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.059581 0.001800 NO RMS Displacement 0.014535 0.001200 NO Predicted change in Energy=-1.358122D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.501286 0.595641 0.661008 2 6 0 0.440608 -0.385505 0.828382 3 6 0 1.482255 -0.106209 1.874092 4 6 0 2.057343 1.157556 2.057869 5 6 0 2.997520 -0.918834 3.549907 6 6 0 3.475767 0.388777 3.674034 7 7 0 3.031338 1.414596 2.938603 8 6 0 1.994585 -1.172614 2.621068 9 1 0 1.602660 -2.171950 2.458180 10 1 0 -1.265019 0.396765 0.029252 11 1 0 -0.635041 1.319534 1.351124 12 8 0 0.432135 -1.426514 0.185363 13 1 0 1.728858 2.001655 1.452690 14 1 0 4.260707 0.621682 4.391776 15 1 0 3.411748 -1.714578 4.161742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.370337 0.000000 3 C 2.428704 1.502180 0.000000 4 C 2.968763 2.550786 1.400572 0.000000 5 C 4.783411 3.772127 2.400988 2.724244 0.000000 6 C 4.993803 4.231954 2.731097 2.283623 1.397846 7 N 4.282238 3.795429 2.417786 1.338068 2.412413 8 C 3.632896 2.499622 1.399169 2.398088 1.390333 9 H 3.913563 2.682908 2.150103 3.384169 2.169748 10 H 1.010918 2.039539 3.347228 3.966381 5.682874 11 H 1.009045 2.082651 2.605606 2.788307 4.800046 12 O 2.277415 1.223619 2.386999 3.581201 4.261350 13 H 2.752668 2.783502 2.163674 1.089334 3.812753 14 H 6.049453 5.320278 3.819470 3.254089 2.162770 15 H 5.736208 4.658906 3.397519 3.809179 1.085880 6 7 8 9 10 6 C 0.000000 7 N 1.338163 0.000000 8 C 2.395950 2.805235 0.000000 9 H 3.397669 3.890404 1.085731 0.000000 10 H 5.979929 5.287626 4.450335 4.552095 0.000000 11 H 4.812583 3.996431 3.839074 4.292242 1.730815 12 O 4.972907 4.733719 2.904888 2.662987 2.495806 13 H 3.253834 2.061318 3.392890 4.294871 3.683089 14 H 1.088820 2.061983 3.389722 4.313744 7.043852 15 H 2.160107 3.381200 2.162349 2.526680 6.588429 11 12 13 14 15 11 H 0.000000 12 O 3.168381 0.000000 13 H 2.462443 3.878137 0.000000 14 H 5.805248 6.045410 4.117379 0.000000 15 H 5.786355 4.977215 4.897088 2.496349 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8720171 1.2076468 0.9624154 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0452689231 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.73D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.000131 -0.001629 0.004025 Rot= 0.999997 0.001788 0.000027 0.001557 Ang= 0.27 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.985522641 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001466062 0.001232257 -0.001883290 2 6 -0.003114061 -0.001447921 0.003573474 3 6 0.003767802 -0.000615028 -0.003535002 4 6 -0.002083444 0.000641949 0.001844260 5 6 -0.000007808 0.000013885 -0.000003000 6 6 0.000005947 -0.000026472 0.000008511 7 7 -0.000002966 0.000020241 0.000002651 8 6 0.000018784 0.000020821 0.000032522 9 1 0.000002683 0.000011519 0.000005306 10 1 -0.000038818 0.000004307 -0.000063836 11 1 0.000023277 0.000065091 0.000038072 12 8 -0.000018125 0.000060890 -0.000011918 13 1 -0.000015698 0.000011363 -0.000000752 14 1 -0.000006604 0.000004730 -0.000004871 15 1 0.000002969 0.000002369 -0.000002125 ------------------------------------------------------------------- Cartesian Forces: Max 0.003767802 RMS 0.001220411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002917405 RMS 0.000537681 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 65 out of 73 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= -1.31D-04 DEPred=-1.36D-04 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 6.8567D-01 3.5287D-01 Trust test= 9.61D-01 RLast= 1.18D-01 DXMaxT set to 4.08D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00273 0.01447 0.01712 0.01814 0.01888 Eigenvalues --- 0.02436 0.02779 0.03040 0.03529 0.03732 Eigenvalues --- 0.03924 0.11403 0.12102 0.12290 0.13376 Eigenvalues --- 0.13870 0.15322 0.15666 0.19823 0.20975 Eigenvalues --- 0.22660 0.24185 0.25736 0.29336 0.34734 Eigenvalues --- 0.34957 0.35142 0.35374 0.35542 0.42754 Eigenvalues --- 0.44462 0.45359 0.46639 0.47519 0.49576 Eigenvalues --- 0.52323 0.58531 0.892821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.93202498D-07 EMin= 2.73072971D-03 Quartic linear search produced a step of -0.02738. Iteration 1 RMS(Cart)= 0.00179415 RMS(Int)= 0.00000735 Iteration 2 RMS(Cart)= 0.00000672 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000201 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58956 0.00017 -0.00005 0.00015 0.00011 2.58967 R2 1.91036 0.00007 -0.00001 0.00006 0.00005 1.91041 R3 1.90682 0.00007 -0.00001 0.00005 0.00004 1.90686 R4 2.83871 0.00003 0.00004 0.00011 0.00015 2.83886 R5 2.31231 -0.00005 -0.00001 -0.00006 -0.00008 2.31223 R6 2.64670 -0.00004 -0.00002 0.00001 -0.00001 2.64669 R7 2.64405 -0.00002 -0.00002 -0.00007 -0.00009 2.64396 R8 2.52858 0.00000 0.00001 -0.00001 -0.00001 2.52858 R9 2.05854 0.00001 0.00000 0.00005 0.00006 2.05860 R10 2.64155 0.00001 0.00002 -0.00006 -0.00004 2.64150 R11 2.62735 -0.00001 0.00001 -0.00001 0.00000 2.62735 R12 2.05201 0.00000 0.00000 -0.00001 -0.00001 2.05201 R13 2.52876 0.00003 0.00001 0.00003 0.00004 2.52880 R14 2.05757 -0.00001 0.00000 -0.00003 -0.00003 2.05755 R15 2.05173 -0.00001 0.00000 -0.00004 -0.00003 2.05170 A1 2.04289 0.00002 0.00024 0.00131 0.00155 2.04444 A2 2.11909 -0.00002 0.00016 0.00129 0.00144 2.12053 A3 2.05827 0.00001 0.00020 0.00131 0.00150 2.05978 A4 2.01366 -0.00004 -0.00009 -0.00016 -0.00024 2.01341 A5 2.14146 0.00000 0.00005 -0.00014 -0.00008 2.14138 A6 2.12798 0.00006 0.00004 0.00028 0.00032 2.12830 A7 2.14580 -0.00013 -0.00014 -0.00056 -0.00071 2.14509 A8 2.07584 0.00014 0.00011 0.00067 0.00078 2.07662 A9 2.05705 0.00009 0.00007 -0.00011 -0.00003 2.05702 A10 2.16348 -0.00003 -0.00003 0.00014 0.00012 2.16360 A11 2.09725 0.00001 -0.00001 0.00001 0.00000 2.09725 A12 2.02230 0.00002 0.00004 -0.00015 -0.00011 2.02219 A13 2.06789 0.00000 0.00000 0.00007 0.00007 2.06796 A14 2.10013 0.00000 0.00000 -0.00005 -0.00005 2.10008 A15 2.11512 0.00000 -0.00001 -0.00002 -0.00002 2.11510 A16 2.15877 0.00002 0.00001 -0.00003 -0.00002 2.15875 A17 2.10050 0.00000 -0.00001 0.00007 0.00006 2.10056 A18 2.02387 -0.00001 0.00000 -0.00004 -0.00004 2.02383 A19 2.04456 -0.00002 -0.00001 -0.00010 -0.00010 2.04445 A20 2.07337 -0.00004 -0.00004 0.00001 -0.00003 2.07334 A21 2.08202 0.00002 0.00007 -0.00004 0.00004 2.08206 A22 2.12778 0.00002 -0.00003 0.00003 -0.00001 2.12778 D1 -3.04071 -0.00083 -0.00124 -0.00415 -0.00539 -3.04610 D2 0.08699 0.00078 -0.00015 -0.00570 -0.00585 0.08113 D3 -0.28060 -0.00078 0.00076 0.00750 0.00826 -0.27234 D4 2.84710 0.00084 0.00185 0.00595 0.00780 2.85490 D5 -0.69813 0.00292 0.00000 0.00000 0.00000 -0.69813 D6 2.54753 0.00187 -0.00051 0.00004 -0.00047 2.54706 D7 2.45723 0.00132 -0.00108 0.00154 0.00046 2.45770 D8 -0.58029 0.00027 -0.00159 0.00158 -0.00001 -0.58030 D9 -3.08345 -0.00055 -0.00016 -0.00025 -0.00042 -3.08387 D10 0.03839 -0.00059 -0.00010 -0.00014 -0.00025 0.03814 D11 -0.04487 0.00049 0.00035 -0.00025 0.00010 -0.04478 D12 3.07697 0.00045 0.00040 -0.00014 0.00027 3.07723 D13 3.09629 0.00052 0.00019 0.00003 0.00021 3.09651 D14 -0.04158 0.00058 0.00024 -0.00010 0.00014 -0.04144 D15 0.05347 -0.00046 -0.00029 0.00010 -0.00019 0.05328 D16 -3.08440 -0.00040 -0.00024 -0.00003 -0.00026 -3.08466 D17 0.00708 -0.00020 -0.00016 0.00022 0.00006 0.00713 D18 -3.11554 -0.00016 -0.00021 0.00011 -0.00011 -3.11564 D19 -0.01128 0.00012 0.00013 -0.00010 0.00002 -0.01126 D20 3.14159 -0.00002 0.00002 -0.00014 -0.00012 3.14147 D21 3.12010 0.00017 0.00013 -0.00007 0.00006 3.12016 D22 -0.01021 0.00003 0.00002 -0.00010 -0.00008 -0.01029 D23 -0.02775 0.00018 0.00007 0.00006 0.00014 -0.02761 D24 3.11002 0.00012 0.00002 0.00019 0.00021 3.11023 D25 3.12415 0.00013 0.00007 0.00003 0.00010 3.12425 D26 -0.02127 0.00007 0.00002 0.00015 0.00017 -0.02110 D27 0.02187 -0.00012 -0.00008 -0.00004 -0.00012 0.02175 D28 -3.13054 0.00002 0.00001 0.00000 0.00001 -3.13053 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.005874 0.001800 NO RMS Displacement 0.001793 0.001200 NO Predicted change in Energy=-5.083140D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.502169 0.594744 0.662714 2 6 0 0.440037 -0.386401 0.828784 3 6 0 1.482020 -0.107482 1.874374 4 6 0 2.056154 1.156713 2.058140 5 6 0 2.998194 -0.918874 3.549875 6 6 0 3.475489 0.389064 3.673960 7 7 0 3.030084 1.414601 2.938692 8 6 0 1.995227 -1.173446 2.621286 9 1 0 1.603937 -2.173051 2.458632 10 1 0 -1.264214 0.399535 0.027741 11 1 0 -0.632003 1.322642 1.349390 12 8 0 0.431115 -1.426984 0.185159 13 1 0 1.726798 2.000649 1.453153 14 1 0 4.260338 0.622590 4.391579 15 1 0 3.413171 -1.714299 4.161610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.370393 0.000000 3 C 2.428631 1.502259 0.000000 4 C 2.967834 2.550363 1.400567 0.000000 5 C 4.783229 3.772536 2.400926 2.724110 0.000000 6 C 4.993162 4.232061 2.731115 2.283565 1.397824 7 N 4.281245 3.795216 2.417853 1.338065 2.412400 8 C 3.633111 2.500224 1.399121 2.398017 1.390333 9 H 3.914293 2.683874 2.150068 3.384113 2.169729 10 H 1.010945 2.040548 3.347973 3.964932 5.684343 11 H 1.009067 2.083538 2.605755 2.784968 4.800506 12 O 2.277380 1.223579 2.387244 3.581103 4.262556 13 H 2.751301 2.782732 2.163691 1.089363 3.812651 14 H 6.048693 5.320364 3.819474 3.254021 2.162773 15 H 5.736188 4.659460 3.397449 3.809041 1.085876 6 7 8 9 10 6 C 0.000000 7 N 1.338182 0.000000 8 C 2.395983 2.805293 0.000000 9 H 3.397670 3.890450 1.085713 0.000000 10 H 5.979951 5.286303 4.452494 4.555624 0.000000 11 H 4.811100 3.993147 3.840640 4.295312 1.731639 12 O 4.973729 4.734046 2.906105 2.664734 2.497016 13 H 3.253784 2.061269 3.392856 4.294863 3.679881 14 H 1.088807 2.061962 3.389751 4.313741 7.043686 15 H 2.160052 3.381169 2.162333 2.526642 6.590531 11 12 13 14 15 11 H 0.000000 12 O 3.169558 0.000000 13 H 2.456502 3.877534 0.000000 14 H 5.803446 6.046295 4.117307 0.000000 15 H 5.787489 4.978693 4.896982 2.496323 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8718589 1.2076403 0.9623532 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0402301695 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.72D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.001576 -0.001164 0.001117 Rot= 1.000000 -0.000070 -0.000108 -0.000146 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.985522983 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001601188 0.001175741 -0.001881163 2 6 -0.003261082 -0.001289466 0.003575654 3 6 0.003703918 -0.000512659 -0.003560813 4 6 -0.002047864 0.000662993 0.001869821 5 6 0.000003678 0.000000368 0.000003318 6 6 -0.000000987 0.000000440 0.000001764 7 7 -0.000005635 -0.000001062 -0.000003035 8 6 -0.000004769 -0.000000712 -0.000001941 9 1 -0.000002104 -0.000003647 0.000000966 10 1 0.000008427 -0.000005654 0.000021123 11 1 -0.000007142 -0.000019929 -0.000011321 12 8 0.000007660 -0.000004226 -0.000014933 13 1 0.000003768 -0.000000468 0.000000443 14 1 0.000001324 -0.000000529 0.000000067 15 1 -0.000000381 -0.000001191 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.003703918 RMS 0.001223474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002884015 RMS 0.000530323 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 65 out of 73 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= -3.43D-07 DEPred=-5.08D-07 R= 6.74D-01 Trust test= 6.74D-01 RLast= 1.42D-02 DXMaxT set to 4.08D-01 ITU= 0 1 0 Eigenvalues --- 0.00358 0.01437 0.01712 0.01817 0.01888 Eigenvalues --- 0.02436 0.02779 0.03040 0.03532 0.03721 Eigenvalues --- 0.03906 0.11400 0.12114 0.12297 0.13461 Eigenvalues --- 0.13881 0.15427 0.15668 0.19831 0.20970 Eigenvalues --- 0.22659 0.24179 0.25738 0.29348 0.34712 Eigenvalues --- 0.34952 0.35143 0.35374 0.35546 0.42758 Eigenvalues --- 0.44482 0.45594 0.46659 0.47553 0.50233 Eigenvalues --- 0.52322 0.58529 0.892821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.92296632D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.75794 0.24206 Iteration 1 RMS(Cart)= 0.00058223 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000088 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58967 -0.00005 -0.00003 0.00006 0.00004 2.58970 R2 1.91041 -0.00002 -0.00001 0.00002 0.00001 1.91042 R3 1.90686 -0.00002 -0.00001 0.00002 0.00001 1.90687 R4 2.83886 0.00000 -0.00004 0.00001 -0.00002 2.83883 R5 2.31223 0.00001 0.00002 -0.00002 0.00000 2.31223 R6 2.64669 -0.00001 0.00000 0.00000 0.00000 2.64669 R7 2.64396 -0.00002 0.00002 -0.00001 0.00001 2.64397 R8 2.52858 0.00000 0.00000 0.00000 0.00000 2.52858 R9 2.05860 0.00000 -0.00001 0.00000 -0.00001 2.05859 R10 2.64150 0.00002 0.00001 -0.00001 0.00000 2.64150 R11 2.62735 0.00000 0.00000 0.00000 0.00000 2.62735 R12 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R13 2.52880 0.00002 -0.00001 0.00001 0.00000 2.52880 R14 2.05755 0.00000 0.00001 0.00000 0.00000 2.05755 R15 2.05170 0.00000 0.00001 0.00000 0.00001 2.05171 A1 2.04444 -0.00001 -0.00038 -0.00013 -0.00050 2.04394 A2 2.12053 0.00000 -0.00035 -0.00013 -0.00048 2.12005 A3 2.05978 0.00000 -0.00036 -0.00010 -0.00046 2.05931 A4 2.01341 0.00001 0.00006 -0.00006 0.00000 2.01341 A5 2.14138 0.00002 0.00002 -0.00003 -0.00001 2.14137 A6 2.12830 -0.00001 -0.00008 0.00009 0.00002 2.12832 A7 2.14509 0.00002 0.00017 -0.00013 0.00004 2.14513 A8 2.07662 -0.00002 -0.00019 0.00014 -0.00005 2.07657 A9 2.05702 0.00008 0.00001 0.00001 0.00002 2.05704 A10 2.16360 -0.00004 -0.00003 -0.00001 -0.00003 2.16356 A11 2.09725 0.00002 0.00000 0.00000 0.00000 2.09725 A12 2.02219 0.00002 0.00003 0.00001 0.00003 2.02222 A13 2.06796 0.00000 -0.00002 0.00000 -0.00002 2.06795 A14 2.10008 0.00000 0.00001 0.00001 0.00002 2.10010 A15 2.11510 0.00000 0.00001 -0.00001 0.00000 2.11509 A16 2.15875 0.00002 0.00000 0.00000 0.00000 2.15875 A17 2.10056 -0.00001 -0.00001 0.00001 -0.00001 2.10055 A18 2.02383 -0.00001 0.00001 -0.00001 0.00000 2.02383 A19 2.04445 0.00000 0.00002 0.00000 0.00003 2.04448 A20 2.07334 -0.00004 0.00001 0.00000 0.00000 2.07335 A21 2.08206 0.00002 -0.00001 0.00002 0.00001 2.08208 A22 2.12778 0.00002 0.00000 -0.00002 -0.00002 2.12776 D1 -3.04610 -0.00078 0.00131 0.00033 0.00164 -3.04447 D2 0.08113 0.00081 0.00142 0.00067 0.00209 0.08323 D3 -0.27234 -0.00080 -0.00200 -0.00079 -0.00279 -0.27513 D4 2.85490 0.00079 -0.00189 -0.00045 -0.00234 2.85256 D5 -0.69813 0.00288 0.00000 0.00000 0.00000 -0.69813 D6 2.54706 0.00185 0.00011 -0.00022 -0.00011 2.54695 D7 2.45770 0.00131 -0.00011 -0.00034 -0.00045 2.45725 D8 -0.58030 0.00028 0.00000 -0.00056 -0.00056 -0.58085 D9 -3.08387 -0.00053 0.00010 -0.00016 -0.00006 -3.08393 D10 0.03814 -0.00058 0.00006 -0.00010 -0.00004 0.03810 D11 -0.04478 0.00049 -0.00002 0.00007 0.00005 -0.04473 D12 3.07723 0.00043 -0.00006 0.00013 0.00006 3.07729 D13 3.09651 0.00052 -0.00005 0.00010 0.00005 3.09656 D14 -0.04144 0.00058 -0.00003 0.00008 0.00004 -0.04139 D15 0.05328 -0.00046 0.00005 -0.00010 -0.00005 0.05323 D16 -3.08466 -0.00039 0.00006 -0.00013 -0.00006 -3.08473 D17 0.00713 -0.00020 -0.00001 0.00000 -0.00001 0.00712 D18 -3.11564 -0.00015 0.00003 -0.00005 -0.00003 -3.11567 D19 -0.01126 0.00012 -0.00001 0.00001 0.00001 -0.01125 D20 3.14147 -0.00002 0.00003 -0.00001 0.00002 3.14149 D21 3.12016 0.00017 -0.00001 0.00003 0.00002 3.12018 D22 -0.01029 0.00003 0.00002 0.00000 0.00002 -0.01027 D23 -0.02761 0.00018 -0.00003 0.00006 0.00003 -0.02758 D24 3.11023 0.00012 -0.00005 0.00009 0.00004 3.11027 D25 3.12425 0.00013 -0.00002 0.00005 0.00002 3.12427 D26 -0.02110 0.00007 -0.00004 0.00007 0.00003 -0.02107 D27 0.02175 -0.00011 0.00003 -0.00005 -0.00002 0.02173 D28 -3.13053 0.00002 0.00000 -0.00002 -0.00003 -3.13056 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002062 0.001800 NO RMS Displacement 0.000582 0.001200 YES Predicted change in Energy=-5.772013D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.501835 0.595117 0.662331 2 6 0 0.440237 -0.386158 0.828559 3 6 0 1.482189 -0.107283 1.874172 4 6 0 2.056526 1.156828 2.057889 5 6 0 2.997973 -0.918830 3.549965 6 6 0 3.475512 0.389026 3.673970 7 7 0 3.030395 1.414581 2.938548 8 6 0 1.995065 -1.173279 2.621277 9 1 0 1.603570 -2.172824 2.458708 10 1 0 -1.264461 0.398932 0.028353 11 1 0 -0.632875 1.321551 1.350333 12 8 0 0.431459 -1.426601 0.184705 13 1 0 1.727384 2.000765 1.452799 14 1 0 4.260335 0.622461 4.391650 15 1 0 3.412703 -1.714286 4.161830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.370413 0.000000 3 C 2.428636 1.502246 0.000000 4 C 2.967879 2.550382 1.400569 0.000000 5 C 4.783212 3.772507 2.400936 2.724146 0.000000 6 C 4.993168 4.232042 2.731105 2.283585 1.397823 7 N 4.281276 3.795212 2.417832 1.338065 2.412403 8 C 3.633070 2.500178 1.399126 2.398037 1.390335 9 H 3.914230 2.683823 2.150087 3.384140 2.169724 10 H 1.010948 2.040267 3.347743 3.965145 5.683889 11 H 1.009071 2.083287 2.605661 2.785793 4.800078 12 O 2.277391 1.223579 2.387243 3.581029 4.262605 13 H 2.751382 2.782773 2.163687 1.089357 3.812681 14 H 6.048704 5.320346 3.819466 3.254038 2.162768 15 H 5.736152 4.659418 3.397458 3.809078 1.085877 6 7 8 9 10 6 C 0.000000 7 N 1.338185 0.000000 8 C 2.395973 2.805279 0.000000 9 H 3.397662 3.890444 1.085719 0.000000 10 H 5.979797 5.286451 4.451922 4.554795 0.000000 11 H 4.811210 3.993823 3.839992 4.294280 1.731403 12 O 4.973704 4.733966 2.906186 2.664917 2.496630 13 H 3.253806 2.061285 3.392867 4.294884 3.680496 14 H 1.088808 2.061968 3.389742 4.313731 7.043557 15 H 2.160064 3.381182 2.162334 2.526626 6.589930 11 12 13 14 15 11 H 0.000000 12 O 3.169201 0.000000 13 H 2.458181 3.877412 0.000000 14 H 5.803606 6.046266 4.117330 0.000000 15 H 5.786840 4.978765 4.897014 2.496334 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8718806 1.2076070 0.9623837 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0403085125 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.72D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.000564 0.000488 -0.000532 Rot= 1.000000 0.000000 0.000042 0.000039 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.985523041 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001561494 0.001179551 -0.001870240 2 6 -0.003211734 -0.001304930 0.003548829 3 6 0.003699284 -0.000531643 -0.003547451 4 6 -0.002051161 0.000662060 0.001868849 5 6 0.000000759 0.000000185 0.000000786 6 6 -0.000000193 0.000000874 0.000000061 7 7 -0.000000854 -0.000000502 -0.000000484 8 6 -0.000000214 -0.000000665 -0.000000764 9 1 0.000000013 -0.000000419 0.000000109 10 1 0.000001355 -0.000000270 0.000000792 11 1 -0.000000240 -0.000001319 -0.000001499 12 8 0.000001257 -0.000003147 0.000001096 13 1 0.000000299 -0.000000602 -0.000000538 14 1 0.000000033 0.000000553 0.000000110 15 1 -0.000000097 0.000000274 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.003699284 RMS 0.001216823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002884136 RMS 0.000530268 Search for a local minimum. Step number 4 out of a maximum of 75 on scan point 65 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.73D-08 DEPred=-5.77D-08 R= 9.93D-01 Trust test= 9.93D-01 RLast= 4.64D-03 DXMaxT set to 4.08D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00373 0.01456 0.01712 0.01818 0.01898 Eigenvalues --- 0.02436 0.02780 0.03041 0.03529 0.03765 Eigenvalues --- 0.03956 0.11400 0.12106 0.12291 0.13408 Eigenvalues --- 0.13867 0.15216 0.15667 0.19788 0.20939 Eigenvalues --- 0.22660 0.24174 0.25737 0.29339 0.34700 Eigenvalues --- 0.34947 0.35143 0.35374 0.35535 0.42757 Eigenvalues --- 0.44476 0.45518 0.46658 0.47550 0.49965 Eigenvalues --- 0.52323 0.58526 0.892831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.78165492D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87811 0.08713 0.03476 Iteration 1 RMS(Cart)= 0.00003351 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58970 0.00000 -0.00001 0.00000 -0.00001 2.58969 R2 1.91042 0.00000 0.00000 0.00000 0.00000 1.91041 R3 1.90687 0.00000 0.00000 0.00000 0.00000 1.90686 R4 2.83883 0.00000 0.00000 0.00000 -0.00001 2.83883 R5 2.31223 0.00000 0.00000 0.00000 0.00000 2.31223 R6 2.64669 -0.00002 0.00000 0.00000 0.00000 2.64669 R7 2.64397 -0.00002 0.00000 0.00000 0.00000 2.64397 R8 2.52858 0.00000 0.00000 0.00000 0.00000 2.52858 R9 2.05859 0.00000 0.00000 0.00000 0.00000 2.05858 R10 2.64150 0.00002 0.00000 0.00000 0.00000 2.64150 R11 2.62735 0.00000 0.00000 0.00000 0.00000 2.62735 R12 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R13 2.52880 0.00002 0.00000 0.00000 0.00000 2.52880 R14 2.05755 0.00000 0.00000 0.00000 0.00000 2.05755 R15 2.05171 0.00000 0.00000 0.00000 0.00000 2.05171 A1 2.04394 0.00000 0.00001 0.00001 0.00001 2.04396 A2 2.12005 0.00000 0.00001 0.00001 0.00002 2.12007 A3 2.05931 0.00000 0.00000 0.00001 0.00001 2.05933 A4 2.01341 0.00001 0.00001 0.00001 0.00001 2.01343 A5 2.14137 0.00002 0.00000 0.00000 0.00000 2.14137 A6 2.12832 -0.00001 -0.00001 0.00000 -0.00002 2.12830 A7 2.14513 0.00000 0.00002 0.00001 0.00003 2.14516 A8 2.07657 0.00000 -0.00002 -0.00001 -0.00003 2.07654 A9 2.05704 0.00008 0.00000 0.00000 0.00000 2.05704 A10 2.16356 -0.00004 0.00000 0.00000 0.00000 2.16356 A11 2.09725 0.00002 0.00000 0.00000 0.00000 2.09725 A12 2.02222 0.00002 0.00000 0.00000 0.00000 2.02222 A13 2.06795 0.00000 0.00000 0.00000 0.00000 2.06794 A14 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A15 2.11509 0.00000 0.00000 0.00000 0.00000 2.11509 A16 2.15875 0.00002 0.00000 0.00000 0.00000 2.15875 A17 2.10055 -0.00001 0.00000 0.00000 0.00000 2.10055 A18 2.02383 -0.00001 0.00000 0.00000 0.00000 2.02383 A19 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A20 2.07335 -0.00004 0.00000 0.00000 0.00000 2.07335 A21 2.08208 0.00002 0.00000 0.00000 -0.00001 2.08207 A22 2.12776 0.00002 0.00000 0.00000 0.00000 2.12776 D1 -3.04447 -0.00079 -0.00001 -0.00003 -0.00004 -3.04450 D2 0.08323 0.00079 -0.00005 -0.00002 -0.00007 0.08316 D3 -0.27513 -0.00079 0.00005 0.00004 0.00010 -0.27504 D4 2.85256 0.00079 0.00001 0.00005 0.00007 2.85262 D5 -0.69813 0.00288 0.00000 0.00000 0.00000 -0.69813 D6 2.54695 0.00186 0.00003 -0.00002 0.00001 2.54696 D7 2.45725 0.00131 0.00004 -0.00001 0.00003 2.45728 D8 -0.58085 0.00029 0.00007 -0.00003 0.00004 -0.58081 D9 -3.08393 -0.00053 0.00002 -0.00002 0.00000 -3.08392 D10 0.03810 -0.00058 0.00001 -0.00002 -0.00001 0.03809 D11 -0.04473 0.00049 -0.00001 0.00000 -0.00001 -0.04474 D12 3.07729 0.00043 -0.00002 0.00000 -0.00002 3.07727 D13 3.09656 0.00052 -0.00001 0.00001 0.00000 3.09656 D14 -0.04139 0.00058 -0.00001 0.00001 0.00000 -0.04139 D15 0.05323 -0.00046 0.00001 0.00000 0.00001 0.05324 D16 -3.08473 -0.00039 0.00002 -0.00001 0.00001 -3.08472 D17 0.00712 -0.00020 0.00000 0.00000 0.00000 0.00713 D18 -3.11567 -0.00015 0.00001 0.00001 0.00001 -3.11566 D19 -0.01125 0.00012 0.00000 0.00000 -0.00001 -0.01125 D20 3.14149 -0.00002 0.00000 0.00000 0.00000 3.14149 D21 3.12018 0.00017 0.00000 0.00000 0.00000 3.12017 D22 -0.01027 0.00003 0.00000 0.00000 0.00000 -0.01027 D23 -0.02758 0.00018 -0.00001 0.00001 0.00000 -0.02758 D24 3.11027 0.00012 -0.00001 0.00001 0.00000 3.11027 D25 3.12427 0.00013 -0.00001 0.00000 0.00000 3.12426 D26 -0.02107 0.00007 -0.00001 0.00001 0.00000 -0.02107 D27 0.02173 -0.00011 0.00001 0.00000 0.00000 0.02174 D28 -3.13056 0.00002 0.00000 0.00000 0.00000 -3.13056 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000123 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-4.900170D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3704 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0109 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0091 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5022 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2236 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4006 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3991 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3381 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3978 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3903 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3382 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,10) 117.1093 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.47 -DE/DX = 0.0 ! ! A3 A(10,1,11) 117.99 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.36 -DE/DX = 0.0 ! ! A5 A(1,2,12) 122.6913 -DE/DX = 0.0 ! ! A6 A(3,2,12) 121.9437 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.9071 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.9784 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.8595 -DE/DX = 0.0001 ! ! A10 A(3,4,7) 123.9629 -DE/DX = 0.0 ! ! A11 A(3,4,13) 120.1635 -DE/DX = 0.0 ! ! A12 A(7,4,13) 115.8649 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.4847 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.3269 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.1859 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.6875 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.3526 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.957 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.14 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.7939 -DE/DX = 0.0 ! ! A21 A(3,8,9) 119.2942 -DE/DX = 0.0 ! ! A22 A(5,8,9) 121.9115 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -174.4351 -DE/DX = -0.0008 ! ! D2 D(10,1,2,12) 4.7684 -DE/DX = 0.0008 ! ! D3 D(11,1,2,3) -15.764 -DE/DX = -0.0008 ! ! D4 D(11,1,2,12) 163.4396 -DE/DX = 0.0008 ! ! D5 D(1,2,3,4) -40.0 -DE/DX = 0.0029 ! ! D6 D(1,2,3,8) 145.9296 -DE/DX = 0.0019 ! ! D7 D(12,2,3,4) 140.79 -DE/DX = 0.0013 ! ! D8 D(12,2,3,8) -33.2804 -DE/DX = 0.0003 ! ! D9 D(2,3,4,7) -176.6959 -DE/DX = -0.0005 ! ! D10 D(2,3,4,13) 2.183 -DE/DX = -0.0006 ! ! D11 D(8,3,4,7) -2.563 -DE/DX = 0.0005 ! ! D12 D(8,3,4,13) 176.3159 -DE/DX = 0.0004 ! ! D13 D(2,3,8,5) 177.4198 -DE/DX = 0.0005 ! ! D14 D(2,3,8,9) -2.3716 -DE/DX = 0.0006 ! ! D15 D(4,3,8,5) 3.0497 -DE/DX = -0.0005 ! ! D16 D(4,3,8,9) -176.7418 -DE/DX = -0.0004 ! ! D17 D(3,4,7,6) 0.4082 -DE/DX = -0.0002 ! ! D18 D(13,4,7,6) -178.5146 -DE/DX = -0.0001 ! ! D19 D(8,5,6,7) -0.6445 -DE/DX = 0.0001 ! ! D20 D(8,5,6,14) 179.9941 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) 178.7729 -DE/DX = 0.0002 ! ! D22 D(15,5,6,14) -0.5885 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) -1.5804 -DE/DX = 0.0002 ! ! D24 D(6,5,8,9) 178.2053 -DE/DX = 0.0001 ! ! D25 D(15,5,8,3) 179.0073 -DE/DX = 0.0001 ! ! D26 D(15,5,8,9) -1.2069 -DE/DX = 0.0001 ! ! D27 D(5,6,7,4) 1.2453 -DE/DX = -0.0001 ! ! D28 D(14,6,7,4) -179.3676 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01341115 RMS(Int)= 0.00799094 Iteration 2 RMS(Cart)= 0.00018637 RMS(Int)= 0.00799020 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00799020 Iteration 1 RMS(Cart)= 0.00728922 RMS(Int)= 0.00435428 Iteration 2 RMS(Cart)= 0.00396839 RMS(Int)= 0.00486387 Iteration 3 RMS(Cart)= 0.00216155 RMS(Int)= 0.00549341 Iteration 4 RMS(Cart)= 0.00117765 RMS(Int)= 0.00590827 Iteration 5 RMS(Cart)= 0.00064168 RMS(Int)= 0.00615101 Iteration 6 RMS(Cart)= 0.00034966 RMS(Int)= 0.00628761 Iteration 7 RMS(Cart)= 0.00019054 RMS(Int)= 0.00636324 Iteration 8 RMS(Cart)= 0.00010383 RMS(Int)= 0.00640479 Iteration 9 RMS(Cart)= 0.00005658 RMS(Int)= 0.00642753 Iteration 10 RMS(Cart)= 0.00003084 RMS(Int)= 0.00643996 Iteration 11 RMS(Cart)= 0.00001680 RMS(Int)= 0.00644673 Iteration 12 RMS(Cart)= 0.00000916 RMS(Int)= 0.00645043 Iteration 13 RMS(Cart)= 0.00000499 RMS(Int)= 0.00645245 Iteration 14 RMS(Cart)= 0.00000272 RMS(Int)= 0.00645354 Iteration 15 RMS(Cart)= 0.00000148 RMS(Int)= 0.00645414 Iteration 16 RMS(Cart)= 0.00000081 RMS(Int)= 0.00645447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.482026 0.608318 0.646501 2 6 0 0.421454 -0.401940 0.850068 3 6 0 1.480947 -0.119972 1.877082 4 6 0 2.033577 1.152115 2.070534 5 6 0 3.010493 -0.921570 3.543870 6 6 0 3.473548 0.391402 3.671528 7 7 0 3.009685 1.416546 2.946729 8 6 0 2.005103 -1.183176 2.619862 9 1 0 1.621762 -2.185763 2.456574 10 1 0 -1.244528 0.422936 0.009126 11 1 0 -0.593570 1.357677 1.313102 12 8 0 0.395479 -1.448634 0.216861 13 1 0 1.685588 1.996603 1.476831 14 1 0 4.259538 0.630350 4.386112 15 1 0 3.437127 -1.714892 4.150308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.370525 0.000000 3 C 2.428580 1.502262 0.000000 4 C 2.941402 2.550209 1.400367 0.000000 5 C 4.788840 3.772228 2.400053 2.724931 0.000000 6 C 4.984416 4.231466 2.729834 2.283721 1.398074 7 N 4.258677 3.794973 2.417038 1.338069 2.413164 8 C 3.645465 2.500089 1.398880 2.399199 1.390337 9 H 3.938169 2.683957 2.150147 3.385269 2.170016 10 H 1.010951 2.040368 3.348466 3.940441 5.692743 11 H 1.009127 2.083490 2.608667 2.741872 4.812543 12 O 2.277203 1.223598 2.387450 3.589340 4.264397 13 H 2.704687 2.782782 2.163785 1.089376 3.813627 14 H 6.038841 5.319785 3.818217 3.254080 2.162854 15 H 5.747498 4.659368 3.396759 3.809875 1.085884 6 7 8 9 10 6 C 0.000000 7 N 1.338440 0.000000 8 C 2.396169 2.806168 0.000000 9 H 3.398088 3.891428 1.085723 0.000000 10 H 5.972807 5.264513 4.467174 4.583768 0.000000 11 H 4.799720 3.956723 3.862209 4.332574 1.731427 12 O 4.979454 4.742943 2.904440 2.657714 2.497108 13 H 3.254254 2.061626 3.394054 4.296062 3.635404 14 H 1.088810 2.062052 3.389836 4.314101 7.035323 15 H 2.160332 3.381895 2.162332 2.527054 6.605876 11 12 13 14 15 11 H 0.000000 12 O 3.171016 0.000000 13 H 2.372677 3.888645 0.000000 14 H 5.790083 6.052749 4.117740 0.000000 15 H 5.808352 4.979410 4.898017 2.496423 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8691268 1.2131808 0.9596107 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1328873722 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.71D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.019381 -0.017302 0.016044 Rot= 0.999998 0.001689 -0.001136 0.000604 Ang= 0.24 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.985894147 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000465402 0.000372926 -0.000757520 2 6 0.001065273 0.001538371 -0.001132078 3 6 0.000443683 -0.000863978 -0.001300724 4 6 -0.001095797 0.000248786 0.001772454 5 6 0.000201055 0.000135783 -0.000100454 6 6 -0.000129030 -0.000060878 0.000026344 7 7 -0.000084767 -0.000063699 0.000024189 8 6 0.000688863 0.000083750 -0.000302735 9 1 -0.000078823 0.000069092 -0.000061069 10 1 -0.000021904 -0.000038569 0.000101114 11 1 -0.000442637 -0.000299375 0.000070314 12 8 -0.001425407 -0.001130779 0.001697824 13 1 0.000394916 -0.000025813 -0.000039250 14 1 0.000016576 -0.000002614 -0.000035537 15 1 0.000002597 0.000036999 0.000037130 ------------------------------------------------------------------- Cartesian Forces: Max 0.001772454 RMS 0.000668330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001961983 RMS 0.000445539 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 66 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00373 0.01453 0.01711 0.01818 0.01898 Eigenvalues --- 0.02435 0.02780 0.03041 0.03529 0.03766 Eigenvalues --- 0.03954 0.11397 0.12106 0.12291 0.13411 Eigenvalues --- 0.13866 0.15223 0.15669 0.19793 0.20944 Eigenvalues --- 0.22660 0.24183 0.25730 0.29341 0.34698 Eigenvalues --- 0.34944 0.35142 0.35374 0.35533 0.42754 Eigenvalues --- 0.44480 0.45514 0.46659 0.47549 0.49969 Eigenvalues --- 0.52332 0.58528 0.892851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.53042961D-04 EMin= 3.73498841D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01395639 RMS(Int)= 0.00026858 Iteration 2 RMS(Cart)= 0.00032474 RMS(Int)= 0.00011493 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00011493 Iteration 1 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58992 0.00011 0.00000 0.00169 0.00169 2.59161 R2 1.91042 -0.00004 0.00000 0.00029 0.00029 1.91071 R3 1.90697 -0.00013 0.00000 0.00029 0.00029 1.90726 R4 2.83886 0.00018 0.00000 -0.00085 -0.00085 2.83801 R5 2.31227 0.00012 0.00000 0.00036 0.00036 2.31262 R6 2.64631 0.00027 0.00000 0.00059 0.00059 2.64690 R7 2.64350 0.00006 0.00000 0.00059 0.00059 2.64409 R8 2.52858 -0.00008 0.00000 -0.00023 -0.00023 2.52836 R9 2.05862 -0.00013 0.00000 -0.00014 -0.00014 2.05848 R10 2.64198 -0.00030 0.00000 -0.00053 -0.00053 2.64144 R11 2.62736 0.00006 0.00000 -0.00018 -0.00018 2.62718 R12 2.05202 0.00000 0.00000 -0.00002 -0.00002 2.05200 R13 2.52929 -0.00022 0.00000 -0.00031 -0.00031 2.52897 R14 2.05755 -0.00001 0.00000 0.00000 0.00000 2.05755 R15 2.05172 -0.00003 0.00000 -0.00018 -0.00018 2.05153 A1 2.04394 -0.00015 0.00000 -0.00760 -0.00806 2.03588 A2 2.12015 0.00015 0.00000 -0.00440 -0.00485 2.11529 A3 2.05926 -0.00014 0.00000 -0.00624 -0.00674 2.05252 A4 2.01320 0.00096 0.00000 0.00417 0.00394 2.01714 A5 2.14088 -0.00043 0.00000 -0.00144 -0.00167 2.13921 A6 2.12859 -0.00050 0.00000 -0.00154 -0.00176 2.12682 A7 2.14512 0.00094 0.00000 0.00543 0.00538 2.15050 A8 2.07671 -0.00038 0.00000 -0.00410 -0.00414 2.07257 A9 2.05918 -0.00054 0.00000 -0.00232 -0.00235 2.05682 A10 2.16260 0.00021 0.00000 0.00102 0.00102 2.16362 A11 2.09768 0.00012 0.00000 0.00091 0.00091 2.09859 A12 2.02273 -0.00033 0.00000 -0.00196 -0.00196 2.02077 A13 2.06792 0.00002 0.00000 -0.00016 -0.00016 2.06776 A14 2.10016 -0.00005 0.00000 -0.00004 -0.00004 2.10012 A15 2.11508 0.00003 0.00000 0.00020 0.00020 2.11527 A16 2.15924 -0.00008 0.00000 -0.00041 -0.00042 2.15882 A17 2.10032 0.00005 0.00000 0.00028 0.00029 2.10060 A18 2.02361 0.00004 0.00000 0.00011 0.00011 2.02372 A19 2.04436 0.00011 0.00000 0.00020 0.00019 2.04454 A20 2.07240 0.00029 0.00000 0.00134 0.00134 2.07374 A21 2.08253 -0.00027 0.00000 -0.00247 -0.00247 2.08006 A22 2.12824 -0.00002 0.00000 0.00114 0.00114 2.12938 D1 -3.06846 0.00056 0.00000 0.03815 0.03806 -3.03041 D2 0.10713 -0.00043 0.00000 -0.00093 -0.00101 0.10612 D3 -0.29903 0.00011 0.00000 -0.01769 -0.01760 -0.31663 D4 2.87657 -0.00088 0.00000 -0.05677 -0.05668 2.81989 D5 -0.61087 0.00098 0.00000 0.00000 0.00000 -0.61087 D6 2.60313 0.00063 0.00000 0.01659 0.01660 2.61974 D7 2.49698 0.00196 0.00000 0.03877 0.03877 2.53575 D8 -0.57220 0.00161 0.00000 0.05536 0.05537 -0.51683 D9 -3.09991 -0.00020 0.00000 0.00499 0.00502 -3.09489 D10 0.02056 -0.00039 0.00000 0.00284 0.00286 0.02343 D11 -0.03004 0.00016 0.00000 -0.01152 -0.01152 -0.04155 D12 3.09043 -0.00003 0.00000 -0.01367 -0.01368 3.07676 D13 3.11218 0.00022 0.00000 -0.00625 -0.00620 3.10598 D14 -0.02385 0.00023 0.00000 -0.00808 -0.00803 -0.03188 D15 0.03942 -0.00018 0.00000 0.00919 0.00918 0.04860 D16 -3.09661 -0.00016 0.00000 0.00736 0.00734 -3.08926 D17 0.00110 -0.00005 0.00000 0.00560 0.00561 0.00671 D18 -3.12020 0.00013 0.00000 0.00763 0.00765 -3.11255 D19 -0.00770 -0.00002 0.00000 -0.00431 -0.00432 -0.01202 D20 3.14098 -0.00001 0.00000 -0.00093 -0.00094 3.14004 D21 3.12521 0.00005 0.00000 -0.00410 -0.00410 3.12111 D22 -0.00929 0.00006 0.00000 -0.00072 -0.00072 -0.01000 D23 -0.02211 0.00011 0.00000 -0.00195 -0.00194 -0.02405 D24 3.11377 0.00009 0.00000 -0.00008 -0.00007 3.11370 D25 3.12824 0.00004 0.00000 -0.00216 -0.00216 3.12608 D26 -0.01907 0.00002 0.00000 -0.00029 -0.00029 -0.01936 D27 0.01834 -0.00001 0.00000 0.00257 0.00257 0.02091 D28 -3.13006 -0.00002 0.00000 -0.00068 -0.00068 -3.13074 Item Value Threshold Converged? Maximum Force 0.001516 0.000450 NO RMS Force 0.000410 0.000300 NO Maximum Displacement 0.059189 0.001800 NO RMS Displacement 0.013875 0.001200 NO Predicted change in Energy=-1.279668D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.477394 0.613191 0.629071 2 6 0 0.425638 -0.395652 0.847169 3 6 0 1.478616 -0.111209 1.879525 4 6 0 2.037176 1.158129 2.076227 5 6 0 3.011956 -0.922762 3.539638 6 6 0 3.473660 0.389468 3.676396 7 7 0 3.011726 1.417914 2.955357 8 6 0 2.006724 -1.178630 2.613998 9 1 0 1.623520 -2.179835 2.442752 10 1 0 -1.250651 0.404108 0.012069 11 1 0 -0.602126 1.357178 1.299571 12 8 0 0.379639 -1.461838 0.248183 13 1 0 1.697422 2.005156 1.481513 14 1 0 4.258923 0.624615 4.393039 15 1 0 3.439348 -1.719831 4.140582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.371421 0.000000 3 C 2.431947 1.501809 0.000000 4 C 2.951996 2.553796 1.400678 0.000000 5 C 4.796469 3.770448 2.401192 2.724311 0.000000 6 C 4.994704 4.232184 2.731231 2.283608 1.397791 7 N 4.270028 3.797543 2.417862 1.337948 2.412498 8 C 3.649849 2.496913 1.399191 2.398034 1.390241 9 H 3.937547 2.676588 2.148822 3.383409 2.170518 10 H 1.011105 2.036406 3.346915 3.954630 5.689828 11 H 1.009280 2.081677 2.611895 2.758393 4.824688 12 O 2.277131 1.223786 2.386048 3.599083 4.248927 13 H 2.719200 2.789930 2.164553 1.089299 3.812687 14 H 6.049817 5.320547 3.819594 3.253985 2.162775 15 H 5.754526 4.656445 3.397722 3.809239 1.085872 6 7 8 9 10 6 C 0.000000 7 N 1.338275 0.000000 8 C 2.395730 2.805101 0.000000 9 H 3.397972 3.890203 1.085625 0.000000 10 H 5.978847 5.278124 4.459325 4.565724 0.000000 11 H 4.816409 3.975581 3.868351 4.332531 1.728174 12 O 4.975233 4.748647 2.885254 2.622765 2.489045 13 H 3.253149 2.060209 3.393329 4.294601 3.662480 14 H 1.088811 2.061978 3.389555 4.314384 7.042508 15 H 2.160044 3.381281 2.162353 2.528134 6.599381 11 12 13 14 15 11 H 0.000000 12 O 3.164827 0.000000 13 H 2.396018 3.908671 0.000000 14 H 5.808270 6.048303 4.116329 0.000000 15 H 5.820038 4.957737 4.896987 2.496370 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8729800 1.2139502 0.9575103 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1100029959 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.71D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.001183 -0.002397 0.005109 Rot= 0.999998 0.001631 -0.000083 0.001341 Ang= 0.24 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986020484 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001246552 0.000809795 -0.001500413 2 6 -0.002509554 -0.000903398 0.002867525 3 6 0.002931808 -0.000456192 -0.002885255 4 6 -0.001630983 0.000465347 0.001496292 5 6 0.000007474 0.000024082 0.000003257 6 6 0.000004163 -0.000033759 0.000022057 7 7 -0.000021998 0.000019522 -0.000002368 8 6 0.000044491 0.000017549 0.000024363 9 1 -0.000006945 0.000004314 0.000003121 10 1 -0.000009359 0.000001391 -0.000026307 11 1 0.000009537 0.000022346 0.000005831 12 8 -0.000052684 0.000016721 0.000004281 13 1 -0.000012477 0.000008707 -0.000005746 14 1 -0.000001333 0.000006198 -0.000005801 15 1 0.000001308 -0.000002622 -0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.002931808 RMS 0.000966694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002298377 RMS 0.000423260 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 66 out of 73 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= -1.26D-04 DEPred=-1.28D-04 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 6.8567D-01 3.1148D-01 Trust test= 9.87D-01 RLast= 1.04D-01 DXMaxT set to 4.08D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00379 0.01458 0.01710 0.01820 0.01897 Eigenvalues --- 0.02433 0.02778 0.03040 0.03526 0.03734 Eigenvalues --- 0.03944 0.11403 0.12110 0.12291 0.13436 Eigenvalues --- 0.13870 0.15287 0.15670 0.19850 0.20935 Eigenvalues --- 0.22661 0.24176 0.25739 0.29344 0.34699 Eigenvalues --- 0.34951 0.35143 0.35374 0.35535 0.42762 Eigenvalues --- 0.44475 0.45513 0.46657 0.47555 0.49965 Eigenvalues --- 0.52333 0.58529 0.892831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.07307813D-07 EMin= 3.78623343D-03 Quartic linear search produced a step of -0.00293. Iteration 1 RMS(Cart)= 0.00100142 RMS(Int)= 0.00000175 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59161 0.00004 0.00000 -0.00001 -0.00001 2.59160 R2 1.91071 0.00002 0.00000 0.00001 0.00001 1.91072 R3 1.90726 0.00002 0.00000 -0.00001 -0.00001 1.90725 R4 2.83801 0.00000 0.00000 0.00002 0.00002 2.83803 R5 2.31262 -0.00002 0.00000 -0.00003 -0.00003 2.31259 R6 2.64690 -0.00003 0.00000 0.00002 0.00002 2.64692 R7 2.64409 0.00000 0.00000 -0.00004 -0.00004 2.64405 R8 2.52836 0.00000 0.00000 -0.00002 -0.00002 2.52834 R9 2.05848 0.00001 0.00000 0.00004 0.00005 2.05852 R10 2.64144 -0.00001 0.00000 -0.00006 -0.00006 2.64139 R11 2.62718 0.00000 0.00000 0.00001 0.00001 2.62719 R12 2.05200 0.00000 0.00000 0.00001 0.00001 2.05201 R13 2.52897 0.00003 0.00000 0.00007 0.00007 2.52904 R14 2.05755 0.00000 0.00000 -0.00002 -0.00002 2.05754 R15 2.05153 0.00000 0.00000 0.00000 0.00000 2.05154 A1 2.03588 0.00001 0.00002 0.00070 0.00072 2.03660 A2 2.11529 0.00000 0.00001 0.00079 0.00080 2.11609 A3 2.05252 0.00000 0.00002 0.00072 0.00073 2.05326 A4 2.01714 -0.00006 -0.00001 -0.00027 -0.00028 2.01685 A5 2.13921 -0.00002 0.00000 -0.00012 -0.00012 2.13909 A6 2.12682 0.00008 0.00001 0.00039 0.00040 2.12722 A7 2.15050 -0.00010 -0.00002 -0.00050 -0.00052 2.14998 A8 2.07257 0.00011 0.00001 0.00059 0.00060 2.07317 A9 2.05682 0.00005 0.00001 -0.00007 -0.00007 2.05676 A10 2.16362 -0.00002 0.00000 0.00008 0.00007 2.16369 A11 2.09859 0.00000 0.00000 -0.00002 -0.00002 2.09857 A12 2.02077 0.00002 0.00001 -0.00006 -0.00005 2.02072 A13 2.06776 0.00000 0.00000 0.00004 0.00004 2.06780 A14 2.10012 0.00001 0.00000 0.00001 0.00001 2.10013 A15 2.11527 0.00000 0.00000 -0.00005 -0.00005 2.11522 A16 2.15882 0.00001 0.00000 -0.00003 -0.00003 2.15879 A17 2.10060 0.00000 0.00000 0.00007 0.00007 2.10067 A18 2.02372 -0.00001 0.00000 -0.00004 -0.00004 2.02368 A19 2.04454 0.00000 0.00000 -0.00004 -0.00004 2.04451 A20 2.07374 -0.00002 0.00000 0.00002 0.00002 2.07376 A21 2.08006 0.00000 0.00001 -0.00005 -0.00004 2.08002 A22 2.12938 0.00002 0.00000 0.00003 0.00002 2.12940 D1 -3.03041 -0.00064 -0.00011 -0.00190 -0.00201 -3.03242 D2 0.10612 0.00061 0.00000 -0.00290 -0.00289 0.10322 D3 -0.31663 -0.00061 0.00005 0.00390 0.00395 -0.31268 D4 2.81989 0.00063 0.00017 0.00291 0.00307 2.82296 D5 -0.61087 0.00230 0.00000 0.00000 0.00000 -0.61087 D6 2.61974 0.00147 -0.00005 -0.00014 -0.00019 2.61955 D7 2.53575 0.00107 -0.00011 0.00099 0.00088 2.53663 D8 -0.51683 0.00024 -0.00016 0.00085 0.00069 -0.51614 D9 -3.09489 -0.00044 -0.00001 -0.00050 -0.00051 -3.09540 D10 0.02343 -0.00047 -0.00001 -0.00024 -0.00025 0.02318 D11 -0.04155 0.00038 0.00003 -0.00033 -0.00029 -0.04185 D12 3.07676 0.00036 0.00004 -0.00007 -0.00003 3.07673 D13 3.10598 0.00041 0.00002 0.00022 0.00024 3.10621 D14 -0.03188 0.00046 0.00002 -0.00001 0.00001 -0.03187 D15 0.04860 -0.00036 -0.00003 0.00011 0.00008 0.04868 D16 -3.08926 -0.00031 -0.00002 -0.00012 -0.00014 -3.08940 D17 0.00671 -0.00015 -0.00002 0.00030 0.00029 0.00700 D18 -3.11255 -0.00013 -0.00002 0.00005 0.00003 -3.11251 D19 -0.01202 0.00009 0.00001 -0.00013 -0.00012 -0.01214 D20 3.14004 -0.00001 0.00000 -0.00010 -0.00010 3.13994 D21 3.12111 0.00013 0.00001 -0.00006 -0.00005 3.12106 D22 -0.01000 0.00003 0.00000 -0.00004 -0.00003 -0.01004 D23 -0.02405 0.00015 0.00001 0.00010 0.00010 -0.02395 D24 3.11370 0.00010 0.00000 0.00033 0.00033 3.11403 D25 3.12608 0.00011 0.00001 0.00003 0.00004 3.12611 D26 -0.01936 0.00006 0.00000 0.00027 0.00027 -0.01909 D27 0.02091 -0.00009 -0.00001 -0.00007 -0.00008 0.02083 D28 -3.13074 0.00001 0.00000 -0.00009 -0.00009 -3.13083 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.003665 0.001800 NO RMS Displacement 0.001002 0.001200 YES Predicted change in Energy=-2.114984D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.477556 0.612974 0.629963 2 6 0 0.425436 -0.396084 0.847187 3 6 0 1.478556 -0.111997 1.879513 4 6 0 2.036593 1.157588 2.076182 5 6 0 3.012343 -0.922746 3.539608 6 6 0 3.473326 0.389693 3.676488 7 7 0 3.010860 1.417941 2.955441 8 6 0 2.007221 -1.179121 2.613977 9 1 0 1.624357 -2.180481 2.442866 10 1 0 -1.250275 0.405595 0.011708 11 1 0 -0.600187 1.358703 1.298905 12 8 0 0.378527 -1.462171 0.248130 13 1 0 1.696434 2.004473 1.481453 14 1 0 4.258405 0.625281 4.393175 15 1 0 3.440137 -1.719647 4.140495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.371415 0.000000 3 C 2.431734 1.501820 0.000000 4 C 2.951118 2.553458 1.400689 0.000000 5 C 4.796234 3.770754 2.401194 2.724242 0.000000 6 C 4.994060 4.232259 2.731285 2.283603 1.397762 7 N 4.269059 3.797346 2.417910 1.337938 2.412482 8 C 3.649935 2.497346 1.399170 2.397977 1.390249 9 H 3.938026 2.677252 2.148780 3.383357 2.170541 10 H 1.011109 2.036842 3.347106 3.953612 5.690385 11 H 1.009274 2.082122 2.611749 2.756304 4.824534 12 O 2.277037 1.223769 2.386304 3.599179 4.249917 13 H 2.718003 2.789338 2.164571 1.089323 3.812641 14 H 6.049069 5.320608 3.819638 3.253961 2.162784 15 H 5.754414 4.656836 3.397703 3.809174 1.085875 6 7 8 9 10 6 C 0.000000 7 N 1.338311 0.000000 8 C 2.395740 2.805106 0.000000 9 H 3.397986 3.890215 1.085628 0.000000 10 H 5.978568 5.277091 4.460315 4.567475 0.000000 11 H 4.815120 3.973321 3.868919 4.333944 1.728556 12 O 4.976024 4.749080 2.886172 2.623914 2.489466 13 H 3.253158 2.060188 3.393298 4.294573 3.660555 14 H 1.088803 2.061979 3.389578 4.314420 7.042093 15 H 2.160028 3.381286 2.162331 2.528116 6.600266 11 12 13 14 15 11 H 0.000000 12 O 3.165334 0.000000 13 H 2.392658 3.908400 0.000000 14 H 5.806749 6.049158 4.116308 0.000000 15 H 5.820231 4.958857 4.896946 2.496417 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8729839 1.2139651 0.9574621 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1088114146 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.71D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.000886 -0.000549 0.000508 Rot= 1.000000 -0.000026 -0.000055 -0.000056 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986020654 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001297865 0.000806730 -0.001536289 2 6 -0.002644375 -0.000871401 0.002931782 3 6 0.002960377 -0.000391100 -0.002920236 4 6 -0.001623086 0.000481248 0.001526804 5 6 0.000006308 0.000002986 0.000005311 6 6 -0.000002002 0.000001312 0.000000960 7 7 -0.000006648 -0.000002753 -0.000003488 8 6 -0.000001138 0.000000037 -0.000001036 9 1 -0.000000098 -0.000001415 0.000001313 10 1 0.000007136 -0.000003455 0.000011203 11 1 -0.000004564 -0.000013656 -0.000009517 12 8 0.000007529 -0.000009967 -0.000006073 13 1 0.000002939 -0.000001058 -0.000000420 14 1 0.000000039 0.000002137 -0.000000390 15 1 -0.000000282 0.000000355 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.002960377 RMS 0.000985285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002297447 RMS 0.000422381 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 66 out of 73 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= -1.70D-07 DEPred=-2.11D-07 R= 8.05D-01 Trust test= 8.05D-01 RLast= 6.50D-03 DXMaxT set to 4.08D-01 ITU= 0 1 0 Eigenvalues --- 0.00415 0.01460 0.01704 0.01821 0.01899 Eigenvalues --- 0.02427 0.02774 0.03039 0.03531 0.03743 Eigenvalues --- 0.03956 0.11402 0.12111 0.12261 0.13569 Eigenvalues --- 0.13908 0.15663 0.15741 0.20606 0.20981 Eigenvalues --- 0.22661 0.24167 0.25734 0.29379 0.34692 Eigenvalues --- 0.34954 0.35145 0.35375 0.35538 0.42765 Eigenvalues --- 0.44471 0.45596 0.46603 0.47495 0.50416 Eigenvalues --- 0.52347 0.58498 0.892881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.71762389D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83370 0.16630 Iteration 1 RMS(Cart)= 0.00019604 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59160 -0.00003 0.00000 -0.00002 -0.00002 2.59158 R2 1.91072 -0.00001 0.00000 -0.00001 -0.00001 1.91071 R3 1.90725 -0.00001 0.00000 -0.00001 -0.00001 1.90724 R4 2.83803 0.00000 0.00000 -0.00002 -0.00002 2.83801 R5 2.31259 0.00001 0.00001 0.00001 0.00001 2.31260 R6 2.64692 -0.00001 0.00000 0.00000 0.00000 2.64692 R7 2.64405 -0.00001 0.00001 0.00000 0.00001 2.64406 R8 2.52834 0.00000 0.00000 -0.00001 -0.00001 2.52833 R9 2.05852 0.00000 -0.00001 0.00000 -0.00001 2.05851 R10 2.64139 0.00001 0.00001 -0.00001 0.00000 2.64138 R11 2.62719 0.00000 0.00000 0.00001 0.00000 2.62719 R12 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R13 2.52904 0.00001 -0.00001 0.00001 0.00000 2.52904 R14 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R15 2.05154 0.00000 0.00000 0.00001 0.00001 2.05154 A1 2.03660 0.00000 -0.00012 -0.00005 -0.00017 2.03643 A2 2.11609 0.00000 -0.00013 -0.00001 -0.00014 2.11595 A3 2.05326 0.00000 -0.00012 -0.00004 -0.00016 2.05310 A4 2.01685 0.00002 0.00005 0.00000 0.00005 2.01690 A5 2.13909 0.00001 0.00002 -0.00002 0.00000 2.13909 A6 2.12722 -0.00001 -0.00007 0.00002 -0.00004 2.12718 A7 2.14998 0.00002 0.00009 -0.00002 0.00007 2.15005 A8 2.07317 -0.00001 -0.00010 0.00003 -0.00007 2.07311 A9 2.05676 0.00006 0.00001 -0.00001 0.00000 2.05676 A10 2.16369 -0.00003 -0.00001 -0.00001 -0.00002 2.16367 A11 2.09857 0.00002 0.00000 0.00001 0.00002 2.09858 A12 2.02072 0.00001 0.00001 0.00000 0.00001 2.02073 A13 2.06780 0.00000 -0.00001 -0.00001 -0.00002 2.06778 A14 2.10013 0.00001 0.00000 0.00003 0.00003 2.10016 A15 2.11522 0.00000 0.00001 -0.00002 -0.00001 2.11521 A16 2.15879 0.00001 0.00001 -0.00001 0.00000 2.15879 A17 2.10067 -0.00001 -0.00001 0.00001 0.00000 2.10067 A18 2.02368 -0.00001 0.00001 0.00000 0.00000 2.02368 A19 2.04451 0.00000 0.00001 0.00002 0.00003 2.04453 A20 2.07376 -0.00002 0.00000 0.00002 0.00001 2.07378 A21 2.08002 0.00001 0.00001 -0.00001 -0.00001 2.08001 A22 2.12940 0.00001 0.00000 0.00000 -0.00001 2.12940 D1 -3.03242 -0.00063 0.00033 0.00012 0.00045 -3.03197 D2 0.10322 0.00064 0.00048 0.00011 0.00059 0.10382 D3 -0.31268 -0.00064 -0.00066 -0.00014 -0.00079 -0.31348 D4 2.82296 0.00063 -0.00051 -0.00014 -0.00065 2.82231 D5 -0.61087 0.00230 0.00000 0.00000 0.00000 -0.61087 D6 2.61955 0.00148 0.00003 -0.00008 -0.00005 2.61950 D7 2.53663 0.00104 -0.00015 0.00000 -0.00014 2.53649 D8 -0.51614 0.00022 -0.00011 -0.00008 -0.00019 -0.51633 D9 -3.09540 -0.00042 0.00009 -0.00013 -0.00004 -3.09544 D10 0.02318 -0.00046 0.00004 -0.00010 -0.00006 0.02312 D11 -0.04185 0.00039 0.00005 -0.00004 0.00001 -0.04184 D12 3.07673 0.00035 0.00000 -0.00002 -0.00001 3.07672 D13 3.10621 0.00041 -0.00004 0.00007 0.00003 3.10625 D14 -0.03187 0.00046 0.00000 0.00003 0.00003 -0.03185 D15 0.04868 -0.00036 -0.00001 0.00000 -0.00002 0.04866 D16 -3.08940 -0.00031 0.00002 -0.00005 -0.00003 -3.08943 D17 0.00700 -0.00016 -0.00005 0.00005 0.00000 0.00700 D18 -3.11251 -0.00012 -0.00001 0.00002 0.00002 -3.11250 D19 -0.01214 0.00009 0.00002 -0.00003 -0.00001 -0.01215 D20 3.13994 -0.00001 0.00002 -0.00001 0.00000 3.13995 D21 3.12106 0.00013 0.00001 -0.00001 0.00000 3.12106 D22 -0.01004 0.00003 0.00001 0.00001 0.00001 -0.01003 D23 -0.02395 0.00014 -0.00002 0.00004 0.00002 -0.02393 D24 3.11403 0.00009 -0.00006 0.00008 0.00003 3.11406 D25 3.12611 0.00010 -0.00001 0.00002 0.00001 3.12612 D26 -0.01909 0.00005 -0.00004 0.00006 0.00002 -0.01907 D27 0.02083 -0.00009 0.00001 -0.00001 0.00000 0.02083 D28 -3.13083 0.00001 0.00002 -0.00003 -0.00001 -3.13084 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000662 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-1.561230D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3714 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0111 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0093 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5018 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2238 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4007 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3992 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3379 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0893 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3978 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3902 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3383 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,10) 116.6887 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.2431 -DE/DX = 0.0 ! ! A3 A(10,1,11) 117.643 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.5572 -DE/DX = 0.0 ! ! A5 A(1,2,12) 122.561 -DE/DX = 0.0 ! ! A6 A(3,2,12) 121.8808 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.1848 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.784 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.8436 -DE/DX = 0.0001 ! ! A10 A(3,4,7) 123.9703 -DE/DX = 0.0 ! ! A11 A(3,4,13) 120.239 -DE/DX = 0.0 ! ! A12 A(7,4,13) 115.7786 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.4761 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.3289 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.1932 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.6894 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.3597 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.9484 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.1416 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.8177 -DE/DX = 0.0 ! ! A21 A(3,8,9) 119.1761 -DE/DX = 0.0 ! ! A22 A(5,8,9) 122.0059 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -173.7449 -DE/DX = -0.0006 ! ! D2 D(10,1,2,12) 5.9143 -DE/DX = 0.0006 ! ! D3 D(11,1,2,3) -17.9153 -DE/DX = -0.0006 ! ! D4 D(11,1,2,12) 161.7439 -DE/DX = 0.0006 ! ! D5 D(1,2,3,4) -35.0001 -DE/DX = 0.0023 ! ! D6 D(1,2,3,8) 150.0892 -DE/DX = 0.0015 ! ! D7 D(12,2,3,4) 145.3381 -DE/DX = 0.001 ! ! D8 D(12,2,3,8) -29.5726 -DE/DX = 0.0002 ! ! D9 D(2,3,4,7) -177.3533 -DE/DX = -0.0004 ! ! D10 D(2,3,4,13) 1.328 -DE/DX = -0.0005 ! ! D11 D(8,3,4,7) -2.3976 -DE/DX = 0.0004 ! ! D12 D(8,3,4,13) 176.2837 -DE/DX = 0.0003 ! ! D13 D(2,3,8,5) 177.9729 -DE/DX = 0.0004 ! ! D14 D(2,3,8,9) -1.8261 -DE/DX = 0.0005 ! ! D15 D(4,3,8,5) 2.7892 -DE/DX = -0.0004 ! ! D16 D(4,3,8,9) -177.0098 -DE/DX = -0.0003 ! ! D17 D(3,4,7,6) 0.4009 -DE/DX = -0.0002 ! ! D18 D(13,4,7,6) -178.3339 -DE/DX = -0.0001 ! ! D19 D(8,5,6,7) -0.6954 -DE/DX = 0.0001 ! ! D20 D(8,5,6,14) 179.9055 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) 178.8238 -DE/DX = 0.0001 ! ! D22 D(15,5,6,14) -0.5752 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) -1.372 -DE/DX = 0.0001 ! ! D24 D(6,5,8,9) 178.421 -DE/DX = 0.0001 ! ! D25 D(15,5,8,3) 179.113 -DE/DX = 0.0001 ! ! D26 D(15,5,8,9) -1.0939 -DE/DX = 0.0001 ! ! D27 D(5,6,7,4) 1.1935 -DE/DX = -0.0001 ! ! D28 D(14,6,7,4) -179.3831 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01325709 RMS(Int)= 0.00798997 Iteration 2 RMS(Cart)= 0.00018832 RMS(Int)= 0.00798923 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00798923 Iteration 1 RMS(Cart)= 0.00720429 RMS(Int)= 0.00435224 Iteration 2 RMS(Cart)= 0.00392126 RMS(Int)= 0.00486158 Iteration 3 RMS(Cart)= 0.00213521 RMS(Int)= 0.00549059 Iteration 4 RMS(Cart)= 0.00116289 RMS(Int)= 0.00590494 Iteration 5 RMS(Cart)= 0.00063339 RMS(Int)= 0.00614727 Iteration 6 RMS(Cart)= 0.00034501 RMS(Int)= 0.00628358 Iteration 7 RMS(Cart)= 0.00018793 RMS(Int)= 0.00635902 Iteration 8 RMS(Cart)= 0.00010237 RMS(Int)= 0.00640045 Iteration 9 RMS(Cart)= 0.00005576 RMS(Int)= 0.00642311 Iteration 10 RMS(Cart)= 0.00003037 RMS(Int)= 0.00643549 Iteration 11 RMS(Cart)= 0.00001655 RMS(Int)= 0.00644224 Iteration 12 RMS(Cart)= 0.00000901 RMS(Int)= 0.00644592 Iteration 13 RMS(Cart)= 0.00000491 RMS(Int)= 0.00644792 Iteration 14 RMS(Cart)= 0.00000267 RMS(Int)= 0.00644902 Iteration 15 RMS(Cart)= 0.00000146 RMS(Int)= 0.00644961 Iteration 16 RMS(Cart)= 0.00000079 RMS(Int)= 0.00644994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.457727 0.623987 0.613316 2 6 0 0.406120 -0.410039 0.869499 3 6 0 1.477016 -0.123233 1.882618 4 6 0 2.014441 1.153421 2.089514 5 6 0 3.024622 -0.925239 3.533092 6 6 0 3.472084 0.391666 3.673947 7 7 0 2.991373 1.419589 2.964066 8 6 0 2.016582 -1.187858 2.612393 9 1 0 1.641159 -2.191895 2.440445 10 1 0 -1.230753 0.426438 -0.007769 11 1 0 -0.561314 1.391973 1.260010 12 8 0 0.342078 -1.481583 0.281824 13 1 0 1.655888 2.001001 1.506671 14 1 0 4.258702 0.632067 4.387344 15 1 0 3.463907 -1.720295 4.128119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.371522 0.000000 3 C 2.431604 1.501828 0.000000 4 C 2.927641 2.553340 1.400528 0.000000 5 C 4.801245 3.770506 2.400492 2.724924 0.000000 6 C 4.986467 4.231760 2.730252 2.283730 1.397963 7 N 4.249153 3.797142 2.417252 1.337939 2.413113 8 C 3.660779 2.497253 1.398974 2.398957 1.390252 9 H 3.958903 2.677350 2.148831 3.384322 2.170775 10 H 1.011108 2.036822 3.347793 3.931715 5.698504 11 H 1.009330 2.082229 2.615011 2.716524 4.836871 12 O 2.276621 1.223793 2.386575 3.606632 4.251624 13 H 2.676121 2.789449 2.164649 1.089339 3.813489 14 H 6.040534 5.320113 3.818626 3.254003 2.162846 15 H 5.764435 4.656762 3.397147 3.809869 1.085883 6 7 8 9 10 6 C 0.000000 7 N 1.338521 0.000000 8 C 2.395888 2.805828 0.000000 9 H 3.398323 3.891025 1.085633 0.000000 10 H 5.972681 5.257803 4.473968 4.593179 0.000000 11 H 4.805830 3.940324 3.889733 4.369030 1.728488 12 O 4.981215 4.757098 2.884752 2.617594 2.489620 13 H 3.253554 2.060476 3.394340 4.295641 3.620148 14 H 1.088805 2.062046 3.389643 4.314708 7.035155 15 H 2.160259 3.381890 2.162328 2.528450 6.614670 11 12 13 14 15 11 H 0.000000 12 O 3.167064 0.000000 13 H 2.312519 3.918513 0.000000 14 H 5.795708 6.054978 4.116661 0.000000 15 H 5.840776 4.959514 4.897853 2.496499 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8708540 1.2189295 0.9549682 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1941165485 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 off. 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-13362/138611/Gau-16077.chk" B after Tr= -0.019596 -0.015988 0.016634 Rot= 0.999998 0.001693 -0.001175 0.000701 Ang= 0.25 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986279071 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000130677 0.000117470 -0.000360603 2 6 0.001672830 0.001598263 -0.001966027 3 6 -0.000164914 -0.000676008 -0.000511198 4 6 -0.000684418 0.000074240 0.001398140 5 6 0.000195207 0.000122725 -0.000100087 6 6 -0.000114145 -0.000070945 0.000041194 7 7 -0.000119938 -0.000024235 -0.000015193 8 6 0.000625587 0.000076202 -0.000327543 9 1 -0.000084414 0.000062365 -0.000047516 10 1 -0.000035478 -0.000034943 0.000105224 11 1 -0.000465354 -0.000279309 0.000037769 12 8 -0.001403856 -0.001000164 0.001756505 13 1 0.000429675 0.000000155 -0.000006999 14 1 0.000016907 0.000001127 -0.000035667 15 1 0.000001632 0.000033057 0.000032003 ------------------------------------------------------------------- Cartesian Forces: Max 0.001966027 RMS 0.000662041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001692418 RMS 0.000428375 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 67 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00415 0.01458 0.01704 0.01821 0.01899 Eigenvalues --- 0.02427 0.02775 0.03039 0.03531 0.03745 Eigenvalues --- 0.03954 0.11399 0.12111 0.12259 0.13570 Eigenvalues --- 0.13906 0.15663 0.15748 0.20610 0.20980 Eigenvalues --- 0.22660 0.24173 0.25727 0.29381 0.34687 Eigenvalues --- 0.34951 0.35144 0.35375 0.35535 0.42762 Eigenvalues --- 0.44475 0.45593 0.46603 0.47495 0.50419 Eigenvalues --- 0.52356 0.58499 0.892891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.48766799D-04 EMin= 4.15128050D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01402034 RMS(Int)= 0.00023860 Iteration 2 RMS(Cart)= 0.00030046 RMS(Int)= 0.00007958 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007958 Iteration 1 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59180 0.00013 0.00000 0.00134 0.00134 2.59314 R2 1.91072 -0.00003 0.00000 0.00025 0.00025 1.91097 R3 1.90736 -0.00014 0.00000 0.00019 0.00019 1.90755 R4 2.83804 0.00028 0.00000 -0.00050 -0.00050 2.83754 R5 2.31263 0.00010 0.00000 0.00038 0.00038 2.31301 R6 2.64661 0.00028 0.00000 0.00050 0.00050 2.64711 R7 2.64368 0.00004 0.00000 0.00053 0.00053 2.64421 R8 2.52834 -0.00011 0.00000 -0.00028 -0.00028 2.52806 R9 2.05855 -0.00014 0.00000 -0.00013 -0.00013 2.05842 R10 2.64177 -0.00028 0.00000 -0.00052 -0.00052 2.64125 R11 2.62720 0.00005 0.00000 -0.00015 -0.00015 2.62704 R12 2.05202 -0.00001 0.00000 -0.00002 -0.00002 2.05200 R13 2.52944 -0.00019 0.00000 -0.00021 -0.00021 2.52923 R14 2.05754 -0.00001 0.00000 0.00000 0.00000 2.05754 R15 2.05155 -0.00002 0.00000 -0.00017 -0.00017 2.05138 A1 2.03641 -0.00017 0.00000 -0.00692 -0.00718 2.02923 A2 2.11603 0.00018 0.00000 -0.00320 -0.00346 2.11257 A3 2.05304 -0.00017 0.00000 -0.00565 -0.00594 2.04710 A4 2.01656 0.00112 0.00000 0.00471 0.00447 2.02103 A5 2.13824 -0.00043 0.00000 -0.00134 -0.00158 2.13666 A6 2.12760 -0.00064 0.00000 -0.00186 -0.00210 2.12550 A7 2.15000 0.00105 0.00000 0.00573 0.00569 2.15569 A8 2.07326 -0.00052 0.00000 -0.00427 -0.00430 2.06896 A9 2.05854 -0.00053 0.00000 -0.00219 -0.00222 2.05632 A10 2.16289 0.00021 0.00000 0.00097 0.00097 2.16386 A11 2.09891 0.00018 0.00000 0.00135 0.00135 2.10026 A12 2.02115 -0.00039 0.00000 -0.00236 -0.00236 2.01879 A13 2.06776 0.00002 0.00000 -0.00017 -0.00017 2.06759 A14 2.10021 -0.00004 0.00000 0.00002 0.00002 2.10023 A15 2.11520 0.00003 0.00000 0.00015 0.00015 2.11535 A16 2.15920 -0.00009 0.00000 -0.00043 -0.00044 2.15876 A17 2.10047 0.00005 0.00000 0.00033 0.00033 2.10080 A18 2.02349 0.00004 0.00000 0.00009 0.00009 2.02358 A19 2.04443 0.00010 0.00000 0.00022 0.00021 2.04464 A20 2.07301 0.00029 0.00000 0.00132 0.00132 2.07433 A21 2.08038 -0.00026 0.00000 -0.00245 -0.00245 2.07793 A22 2.12979 -0.00003 0.00000 0.00114 0.00114 2.13093 D1 -3.05592 0.00071 0.00000 0.03348 0.03343 -3.02249 D2 0.12778 -0.00058 0.00000 -0.00643 -0.00649 0.12129 D3 -0.33746 0.00027 0.00000 -0.00866 -0.00860 -0.34606 D4 2.84624 -0.00102 0.00000 -0.04857 -0.04852 2.79772 D5 -0.52360 0.00040 0.00000 0.00000 0.00000 -0.52360 D6 2.67566 0.00024 0.00000 0.01536 0.01537 2.69104 D7 2.57616 0.00169 0.00000 0.03966 0.03965 2.61582 D8 -0.50775 0.00153 0.00000 0.05502 0.05503 -0.45273 D9 -3.11150 -0.00010 0.00000 0.00421 0.00424 -3.10726 D10 0.00553 -0.00027 0.00000 0.00226 0.00228 0.00782 D11 -0.02713 0.00006 0.00000 -0.01110 -0.01109 -0.03822 D12 3.08991 -0.00011 0.00000 -0.01305 -0.01305 3.07686 D13 3.12180 0.00011 0.00000 -0.00586 -0.00582 3.11599 D14 -0.01435 0.00011 0.00000 -0.00781 -0.00777 -0.02212 D15 0.03485 -0.00010 0.00000 0.00842 0.00840 0.04325 D16 -3.10131 -0.00009 0.00000 0.00647 0.00645 -3.09486 D17 0.00096 -0.00001 0.00000 0.00575 0.00577 0.00673 D18 -3.11707 0.00015 0.00000 0.00758 0.00760 -3.10948 D19 -0.00859 -0.00004 0.00000 -0.00430 -0.00430 -0.01290 D20 3.13945 -0.00001 0.00000 -0.00106 -0.00106 3.13838 D21 3.12609 0.00002 0.00000 -0.00386 -0.00386 3.12223 D22 -0.00905 0.00005 0.00000 -0.00062 -0.00062 -0.00967 D23 -0.01846 0.00008 0.00000 -0.00137 -0.00136 -0.01982 D24 3.11753 0.00007 0.00000 0.00063 0.00064 3.11817 D25 3.13010 0.00002 0.00000 -0.00181 -0.00181 3.12829 D26 -0.01709 0.00001 0.00000 0.00019 0.00019 -0.01690 D27 0.01744 0.00000 0.00000 0.00219 0.00219 0.01962 D28 -3.13034 -0.00003 0.00000 -0.00092 -0.00092 -3.13127 Item Value Threshold Converged? Maximum Force 0.001512 0.000450 NO RMS Force 0.000425 0.000300 NO Maximum Displacement 0.061053 0.001800 NO RMS Displacement 0.013938 0.001200 NO Predicted change in Energy=-1.255970D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.454355 0.626451 0.596898 2 6 0 0.410086 -0.404542 0.866731 3 6 0 1.474960 -0.114906 1.884986 4 6 0 2.017503 1.159254 2.095659 5 6 0 3.026534 -0.926547 3.528628 6 6 0 3.472060 0.389665 3.679040 7 7 0 2.992604 1.420930 2.973378 8 6 0 2.018578 -1.183549 2.606374 9 1 0 1.643255 -2.186156 2.426600 10 1 0 -1.236850 0.408368 -0.005390 11 1 0 -0.567499 1.393538 1.243218 12 8 0 0.325626 -1.493424 0.314132 13 1 0 1.666897 2.009808 1.512443 14 1 0 4.257892 0.626410 4.394523 15 1 0 3.466886 -1.725299 4.117870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.372230 0.000000 3 C 2.435372 1.501562 0.000000 4 C 2.939430 2.557247 1.400793 0.000000 5 C 4.808683 3.768818 2.401604 2.724355 0.000000 6 C 4.997240 4.232675 2.731598 2.283659 1.397688 7 N 4.261500 3.799962 2.417981 1.337792 2.412489 8 C 3.664627 2.494084 1.399256 2.397823 1.390172 9 H 3.957087 2.669840 2.147498 3.382507 2.171299 10 H 1.011241 2.033179 3.346827 3.945764 5.696291 11 H 1.009432 2.080987 2.618951 2.731992 4.850048 12 O 2.276444 1.223994 2.385134 3.615658 4.236654 13 H 2.692881 2.797428 2.165650 1.089269 3.812584 14 H 6.052044 5.321071 3.819953 3.253928 2.162797 15 H 5.770971 4.653851 3.398074 3.809290 1.085873 6 7 8 9 10 6 C 0.000000 7 N 1.338411 0.000000 8 C 2.395459 2.804769 0.000000 9 H 3.398233 3.889830 1.085545 0.000000 10 H 5.979064 5.271302 4.466914 4.576149 0.000000 11 H 4.822761 3.958351 3.897096 4.370587 1.725576 12 O 4.976814 4.762123 2.866440 2.584288 2.481983 13 H 3.252325 2.058788 3.393802 4.294457 3.646940 14 H 1.088805 2.062007 3.389389 4.315041 7.042654 15 H 2.160016 3.381355 2.162339 2.529509 6.609005 11 12 13 14 15 11 H 0.000000 12 O 3.161553 0.000000 13 H 2.333409 3.937967 0.000000 14 H 5.814087 6.050290 4.115026 0.000000 15 H 5.853804 4.938593 4.896859 2.496550 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8746334 1.2193821 0.9529727 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1623991363 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.70D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.002471 -0.003153 0.006314 Rot= 0.999998 0.001545 -0.000189 0.001192 Ang= 0.22 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986401372 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000964362 0.000494752 -0.001132713 2 6 -0.001940685 -0.000575894 0.002173072 3 6 0.002184024 -0.000330485 -0.002155062 4 6 -0.001195131 0.000291885 0.001103185 5 6 0.000001782 0.000024261 0.000005258 6 6 0.000003449 -0.000024666 0.000015163 7 7 -0.000009652 0.000016553 -0.000000438 8 6 0.000033777 0.000016436 0.000025807 9 1 -0.000001200 0.000008103 0.000010196 10 1 -0.000010707 0.000000174 -0.000014829 11 1 0.000013787 0.000012820 0.000001358 12 8 -0.000021283 0.000043856 -0.000020334 13 1 -0.000020094 0.000013036 -0.000003735 14 1 -0.000003559 0.000008805 -0.000006022 15 1 0.000001130 0.000000362 -0.000000905 ------------------------------------------------------------------- Cartesian Forces: Max 0.002184024 RMS 0.000723268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001691135 RMS 0.000312272 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 67 out of 73 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= -1.22D-04 DEPred=-1.26D-04 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 9.64D-02 DXNew= 6.8567D-01 2.8911D-01 Trust test= 9.74D-01 RLast= 9.64D-02 DXMaxT set to 4.08D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00417 0.01464 0.01704 0.01822 0.01901 Eigenvalues --- 0.02427 0.02774 0.03040 0.03529 0.03739 Eigenvalues --- 0.03968 0.11404 0.12114 0.12261 0.13582 Eigenvalues --- 0.13912 0.15663 0.15838 0.20700 0.21019 Eigenvalues --- 0.22662 0.24167 0.25737 0.29392 0.34686 Eigenvalues --- 0.34959 0.35146 0.35375 0.35536 0.42769 Eigenvalues --- 0.44470 0.45594 0.46601 0.47504 0.50416 Eigenvalues --- 0.52354 0.58499 0.892881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.77636969D-07 EMin= 4.16545730D-03 Quartic linear search produced a step of -0.01706. Iteration 1 RMS(Cart)= 0.00082324 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000126 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59314 0.00000 -0.00002 0.00002 0.00000 2.59313 R2 1.91097 0.00002 0.00000 0.00002 0.00001 1.91098 R3 1.90755 0.00001 0.00000 0.00000 -0.00001 1.90754 R4 2.83754 0.00002 0.00001 0.00010 0.00011 2.83765 R5 2.31301 -0.00003 -0.00001 -0.00006 -0.00006 2.31295 R6 2.64711 -0.00003 -0.00001 0.00002 0.00001 2.64713 R7 2.64421 0.00000 -0.00001 -0.00005 -0.00006 2.64415 R8 2.52806 0.00000 0.00000 -0.00001 -0.00001 2.52805 R9 2.05842 0.00002 0.00000 0.00004 0.00004 2.05846 R10 2.64125 -0.00001 0.00001 -0.00006 -0.00005 2.64119 R11 2.62704 0.00000 0.00000 0.00002 0.00002 2.62707 R12 2.05200 0.00000 0.00000 0.00000 0.00000 2.05200 R13 2.52923 0.00002 0.00000 0.00005 0.00005 2.52928 R14 2.05754 0.00000 0.00000 -0.00002 -0.00002 2.05753 R15 2.05138 -0.00001 0.00000 -0.00001 -0.00001 2.05137 A1 2.02923 0.00002 0.00012 0.00022 0.00034 2.02957 A2 2.11257 -0.00001 0.00006 0.00017 0.00023 2.11279 A3 2.04710 0.00000 0.00010 0.00014 0.00025 2.04735 A4 2.02103 -0.00008 -0.00008 -0.00028 -0.00035 2.02067 A5 2.13666 -0.00001 0.00003 -0.00006 -0.00003 2.13663 A6 2.12550 0.00009 0.00004 0.00034 0.00038 2.12588 A7 2.15569 -0.00014 -0.00010 -0.00065 -0.00075 2.15494 A8 2.06896 0.00014 0.00007 0.00072 0.00079 2.06976 A9 2.05632 0.00003 0.00004 -0.00006 -0.00003 2.05630 A10 2.16386 -0.00001 -0.00002 0.00007 0.00006 2.16391 A11 2.10026 0.00000 -0.00002 -0.00001 -0.00003 2.10022 A12 2.01879 0.00001 0.00004 -0.00006 -0.00002 2.01878 A13 2.06759 0.00000 0.00000 0.00004 0.00005 2.06763 A14 2.10023 0.00000 0.00000 0.00002 0.00002 2.10025 A15 2.11535 -0.00001 0.00000 -0.00007 -0.00007 2.11528 A16 2.15876 0.00000 0.00001 -0.00003 -0.00002 2.15874 A17 2.10080 0.00000 -0.00001 0.00007 0.00007 2.10087 A18 2.02358 -0.00001 0.00000 -0.00004 -0.00004 2.02354 A19 2.04464 0.00000 0.00000 -0.00004 -0.00004 2.04460 A20 2.07433 -0.00002 -0.00002 0.00001 -0.00001 2.07432 A21 2.07793 0.00001 0.00004 0.00001 0.00006 2.07798 A22 2.13093 0.00001 -0.00002 -0.00003 -0.00005 2.13088 D1 -3.02249 -0.00047 -0.00057 -0.00020 -0.00077 -3.02326 D2 0.12129 0.00046 0.00011 -0.00075 -0.00063 0.12066 D3 -0.34606 -0.00045 0.00015 0.00105 0.00120 -0.34486 D4 2.79772 0.00048 0.00083 0.00051 0.00133 2.79906 D5 -0.52360 0.00169 0.00000 0.00000 0.00000 -0.52360 D6 2.69104 0.00108 -0.00026 -0.00004 -0.00031 2.69073 D7 2.61582 0.00076 -0.00068 0.00054 -0.00013 2.61568 D8 -0.45273 0.00016 -0.00094 0.00050 -0.00044 -0.45317 D9 -3.10726 -0.00032 -0.00007 -0.00027 -0.00034 -3.10760 D10 0.00782 -0.00034 -0.00004 -0.00002 -0.00006 0.00776 D11 -0.03822 0.00028 0.00019 -0.00019 0.00000 -0.03822 D12 3.07686 0.00027 0.00022 0.00006 0.00028 3.07714 D13 3.11599 0.00030 0.00010 0.00007 0.00017 3.11616 D14 -0.02212 0.00033 0.00013 -0.00018 -0.00005 -0.02217 D15 0.04325 -0.00027 -0.00014 0.00006 -0.00008 0.04317 D16 -3.09486 -0.00023 -0.00011 -0.00019 -0.00030 -3.09516 D17 0.00673 -0.00011 -0.00010 0.00020 0.00010 0.00683 D18 -3.10948 -0.00010 -0.00013 -0.00004 -0.00017 -3.10965 D19 -0.01290 0.00007 0.00007 -0.00004 0.00003 -0.01287 D20 3.13838 -0.00001 0.00002 -0.00003 -0.00001 3.13837 D21 3.12223 0.00010 0.00007 -0.00002 0.00005 3.12228 D22 -0.00967 0.00002 0.00001 0.00000 0.00001 -0.00966 D23 -0.01982 0.00011 0.00002 0.00005 0.00007 -0.01975 D24 3.11817 0.00007 -0.00001 0.00031 0.00030 3.11847 D25 3.12829 0.00008 0.00003 0.00002 0.00005 3.12834 D26 -0.01690 0.00004 0.00000 0.00028 0.00028 -0.01662 D27 0.01962 -0.00007 -0.00004 -0.00008 -0.00011 0.01951 D28 -3.13127 0.00001 0.00002 -0.00009 -0.00007 -3.13134 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.002728 0.001800 NO RMS Displacement 0.000823 0.001200 YES Predicted change in Energy=-1.797022D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.454116 0.626691 0.597510 2 6 0 0.409975 -0.404811 0.866508 3 6 0 1.474977 -0.115760 1.884880 4 6 0 2.017066 1.158633 2.095358 5 6 0 3.026726 -0.926459 3.528787 6 6 0 3.471797 0.389901 3.678982 7 7 0 2.991972 1.420890 2.973115 8 6 0 2.018885 -1.184026 2.606546 9 1 0 1.643784 -2.186787 2.427196 10 1 0 -1.236528 0.409812 -0.005329 11 1 0 -0.566251 1.393995 1.243742 12 8 0 0.325068 -1.493203 0.313087 13 1 0 1.666023 2.008993 1.512082 14 1 0 4.257504 0.627102 4.394437 15 1 0 3.467296 -1.724972 4.118189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.372228 0.000000 3 C 2.435150 1.501620 0.000000 4 C 2.938239 2.556789 1.400800 0.000000 5 C 4.808421 3.769248 2.401580 2.724286 0.000000 6 C 4.996432 4.232769 2.731627 2.283650 1.397659 7 N 4.260255 3.799695 2.418020 1.337788 2.412473 8 C 3.664786 2.494694 1.399224 2.397783 1.390184 9 H 3.957853 2.670856 2.147500 3.382498 2.171280 10 H 1.011247 2.033392 3.346846 3.944553 5.696571 11 H 1.009428 2.081112 2.618594 2.730233 4.849270 12 O 2.276395 1.223961 2.385408 3.615464 4.238027 13 H 2.691131 2.796582 2.165653 1.089291 3.812543 14 H 6.051117 5.321147 3.819971 3.253898 2.162803 15 H 5.770873 4.654403 3.398024 3.809225 1.085874 6 7 8 9 10 6 C 0.000000 7 N 1.338439 0.000000 8 C 2.395479 2.804792 0.000000 9 H 3.398223 3.889855 1.085540 0.000000 10 H 5.978534 5.270068 4.467653 4.577740 0.000000 11 H 4.821248 3.956312 3.896968 4.371135 1.725708 12 O 4.977673 4.762359 2.867849 2.586412 2.482224 13 H 3.252343 2.058792 3.393778 4.294473 3.644821 14 H 1.088795 2.061996 3.389418 4.315037 7.041985 15 H 2.160003 3.381357 2.162310 2.529412 6.609589 11 12 13 14 15 11 H 0.000000 12 O 3.161721 0.000000 13 H 2.330939 3.937146 0.000000 14 H 5.812368 6.051211 4.115017 0.000000 15 H 5.853197 4.940255 4.896823 2.496597 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8745929 1.2193576 0.9529716 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1612783260 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.70D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.000273 -0.000034 -0.000166 Rot= 1.000000 -0.000047 -0.000005 -0.000032 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986401532 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000953240 0.000497351 -0.001141966 2 6 -0.001941042 -0.000547596 0.002191650 3 6 0.002156853 -0.000258194 -0.002184596 4 6 -0.001171357 0.000314000 0.001139962 5 6 0.000001968 0.000001331 0.000002710 6 6 -0.000001278 0.000006571 -0.000000990 7 7 -0.000003483 -0.000001261 -0.000001866 8 6 -0.000003964 -0.000000832 -0.000003716 9 1 0.000001426 -0.000002392 0.000002101 10 1 0.000001777 -0.000005230 -0.000000978 11 1 -0.000001427 -0.000003490 -0.000004179 12 8 0.000005820 -0.000005394 0.000000766 13 1 0.000001439 -0.000001391 -0.000001099 14 1 -0.000000585 0.000003761 0.000000270 15 1 0.000000612 0.000002765 0.000001931 ------------------------------------------------------------------- Cartesian Forces: Max 0.002191650 RMS 0.000724071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001671371 RMS 0.000307227 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 67 out of 73 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= -1.60D-07 DEPred=-1.80D-07 R= 8.92D-01 Trust test= 8.92D-01 RLast= 2.61D-03 DXMaxT set to 4.08D-01 ITU= 0 1 0 Eigenvalues --- 0.00403 0.01457 0.01704 0.01820 0.01899 Eigenvalues --- 0.02427 0.02774 0.03039 0.03532 0.03737 Eigenvalues --- 0.03952 0.11404 0.12127 0.12258 0.13639 Eigenvalues --- 0.13940 0.15664 0.17115 0.20829 0.22187 Eigenvalues --- 0.22668 0.24167 0.25739 0.29513 0.34707 Eigenvalues --- 0.34969 0.35152 0.35379 0.35551 0.42769 Eigenvalues --- 0.44474 0.45595 0.46609 0.47540 0.50426 Eigenvalues --- 0.52354 0.58507 0.892821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.96828804D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90039 0.09961 Iteration 1 RMS(Cart)= 0.00011267 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59313 0.00000 0.00000 -0.00003 -0.00003 2.59311 R2 1.91098 0.00000 0.00000 -0.00001 -0.00001 1.91097 R3 1.90754 0.00000 0.00000 -0.00001 -0.00001 1.90754 R4 2.83765 0.00000 -0.00001 0.00000 -0.00001 2.83764 R5 2.31295 0.00000 0.00001 0.00000 0.00001 2.31296 R6 2.64713 0.00000 0.00000 -0.00001 -0.00001 2.64712 R7 2.64415 -0.00001 0.00001 0.00000 0.00001 2.64416 R8 2.52805 0.00000 0.00000 0.00000 0.00000 2.52805 R9 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R10 2.64119 0.00001 0.00001 0.00000 0.00001 2.64120 R11 2.62707 0.00000 0.00000 0.00000 0.00000 2.62707 R12 2.05200 0.00000 0.00000 0.00000 0.00000 2.05201 R13 2.52928 0.00001 -0.00001 0.00000 -0.00001 2.52928 R14 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R15 2.05137 0.00000 0.00000 0.00001 0.00001 2.05138 A1 2.02957 0.00000 -0.00003 0.00009 0.00006 2.02963 A2 2.11279 0.00000 -0.00002 0.00012 0.00010 2.11289 A3 2.04735 0.00000 -0.00002 0.00010 0.00008 2.04743 A4 2.02067 0.00001 0.00004 0.00001 0.00004 2.02071 A5 2.13663 0.00000 0.00000 -0.00001 -0.00001 2.13662 A6 2.12588 -0.00001 -0.00004 0.00000 -0.00004 2.12584 A7 2.15494 0.00002 0.00007 0.00005 0.00013 2.15507 A8 2.06976 -0.00002 -0.00008 -0.00005 -0.00013 2.06963 A9 2.05630 0.00004 0.00000 0.00000 0.00000 2.05630 A10 2.16391 -0.00002 -0.00001 -0.00001 -0.00002 2.16390 A11 2.10022 0.00001 0.00000 0.00002 0.00002 2.10025 A12 2.01878 0.00001 0.00000 -0.00001 -0.00001 2.01877 A13 2.06763 0.00000 0.00000 -0.00001 -0.00001 2.06762 A14 2.10025 0.00000 0.00000 0.00001 0.00001 2.10026 A15 2.11528 0.00000 0.00001 -0.00001 0.00000 2.11529 A16 2.15874 0.00001 0.00000 0.00000 0.00000 2.15874 A17 2.10087 0.00000 -0.00001 0.00000 -0.00001 2.10086 A18 2.02354 0.00000 0.00000 0.00000 0.00001 2.02355 A19 2.04460 0.00000 0.00000 0.00001 0.00002 2.04462 A20 2.07432 -0.00001 0.00000 0.00001 0.00001 2.07432 A21 2.07798 0.00001 -0.00001 0.00000 -0.00001 2.07798 A22 2.13088 0.00001 0.00000 -0.00001 0.00000 2.13088 D1 -3.02326 -0.00046 0.00008 -0.00029 -0.00021 -3.02347 D2 0.12066 0.00046 0.00006 -0.00029 -0.00022 0.12043 D3 -0.34486 -0.00046 -0.00012 0.00047 0.00036 -0.34451 D4 2.79906 0.00046 -0.00013 0.00048 0.00034 2.79940 D5 -0.52360 0.00167 0.00000 0.00000 0.00000 -0.52360 D6 2.69073 0.00107 0.00003 -0.00008 -0.00005 2.69068 D7 2.61568 0.00076 0.00001 0.00000 0.00001 2.61570 D8 -0.45317 0.00016 0.00004 -0.00008 -0.00004 -0.45321 D9 -3.10760 -0.00031 0.00003 -0.00006 -0.00003 -3.10763 D10 0.00776 -0.00034 0.00001 -0.00007 -0.00007 0.00770 D11 -0.03822 0.00028 0.00000 0.00001 0.00001 -0.03821 D12 3.07714 0.00025 -0.00003 0.00001 -0.00002 3.07712 D13 3.11616 0.00030 -0.00002 0.00006 0.00004 3.11620 D14 -0.02217 0.00033 0.00000 0.00004 0.00004 -0.02213 D15 0.04317 -0.00026 0.00001 -0.00002 -0.00001 0.04315 D16 -3.09516 -0.00023 0.00003 -0.00004 -0.00001 -3.09517 D17 0.00683 -0.00012 -0.00001 0.00000 -0.00001 0.00682 D18 -3.10965 -0.00009 0.00002 0.00001 0.00002 -3.10962 D19 -0.01287 0.00007 0.00000 0.00000 0.00000 -0.01287 D20 3.13837 -0.00001 0.00000 0.00000 0.00000 3.13838 D21 3.12228 0.00010 0.00000 0.00001 0.00001 3.12229 D22 -0.00966 0.00002 0.00000 0.00001 0.00001 -0.00965 D23 -0.01975 0.00010 -0.00001 0.00001 0.00001 -0.01975 D24 3.11847 0.00007 -0.00003 0.00004 0.00001 3.11848 D25 3.12834 0.00008 -0.00001 0.00000 0.00000 3.12834 D26 -0.01662 0.00004 -0.00003 0.00003 0.00000 -0.01662 D27 0.01951 -0.00006 0.00001 -0.00001 0.00000 0.01951 D28 -3.13134 0.00001 0.00001 -0.00001 0.00000 -3.13134 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000379 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-7.604442D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3722 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0112 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0094 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5016 -DE/DX = 0.0 ! ! R5 R(2,12) 1.224 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4008 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3992 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3378 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0893 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3977 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3902 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3384 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0855 -DE/DX = 0.0 ! ! A1 A(2,1,10) 116.2859 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.0542 -DE/DX = 0.0 ! ! A3 A(10,1,11) 117.3044 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.776 -DE/DX = 0.0 ! ! A5 A(1,2,12) 122.4199 -DE/DX = 0.0 ! ! A6 A(3,2,12) 121.804 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.4691 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.5883 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.817 -DE/DX = 0.0 ! ! A10 A(3,4,7) 123.983 -DE/DX = 0.0 ! ! A11 A(3,4,13) 120.334 -DE/DX = 0.0 ! ! A12 A(7,4,13) 115.6673 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.4667 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.3353 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.1969 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.6868 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.3708 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.9403 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.1469 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.8496 -DE/DX = 0.0 ! ! A21 A(3,8,9) 119.0596 -DE/DX = 0.0 ! ! A22 A(5,8,9) 122.0906 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -173.22 -DE/DX = -0.0005 ! ! D2 D(10,1,2,12) 6.9131 -DE/DX = 0.0005 ! ! D3 D(11,1,2,3) -19.7591 -DE/DX = -0.0005 ! ! D4 D(11,1,2,12) 160.3741 -DE/DX = 0.0005 ! ! D5 D(1,2,3,4) -30.0001 -DE/DX = 0.0017 ! ! D6 D(1,2,3,8) 154.1676 -DE/DX = 0.0011 ! ! D7 D(12,2,3,4) 149.8677 -DE/DX = 0.0008 ! ! D8 D(12,2,3,8) -25.9646 -DE/DX = 0.0002 ! ! D9 D(2,3,4,7) -178.0524 -DE/DX = -0.0003 ! ! D10 D(2,3,4,13) 0.4447 -DE/DX = -0.0003 ! ! D11 D(8,3,4,7) -2.19 -DE/DX = 0.0003 ! ! D12 D(8,3,4,13) 176.307 -DE/DX = 0.0003 ! ! D13 D(2,3,8,5) 178.5428 -DE/DX = 0.0003 ! ! D14 D(2,3,8,9) -1.2701 -DE/DX = 0.0003 ! ! D15 D(4,3,8,5) 2.4732 -DE/DX = -0.0003 ! ! D16 D(4,3,8,9) -177.3396 -DE/DX = -0.0002 ! ! D17 D(3,4,7,6) 0.3911 -DE/DX = -0.0001 ! ! D18 D(13,4,7,6) -178.1697 -DE/DX = -0.0001 ! ! D19 D(8,5,6,7) -0.7373 -DE/DX = 0.0001 ! ! D20 D(8,5,6,14) 179.8156 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) 178.8936 -DE/DX = 0.0001 ! ! D22 D(15,5,6,14) -0.5536 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) -1.1318 -DE/DX = 0.0001 ! ! D24 D(6,5,8,9) 178.6751 -DE/DX = 0.0001 ! ! D25 D(15,5,8,3) 179.2407 -DE/DX = 0.0001 ! ! D26 D(15,5,8,9) -0.9524 -DE/DX = 0.0 ! ! D27 D(5,6,7,4) 1.1179 -DE/DX = -0.0001 ! ! D28 D(14,6,7,4) -179.4125 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01310610 RMS(Int)= 0.00798865 Iteration 2 RMS(Cart)= 0.00019021 RMS(Int)= 0.00798791 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00798791 Iteration 1 RMS(Cart)= 0.00712147 RMS(Int)= 0.00434995 Iteration 2 RMS(Cart)= 0.00387530 RMS(Int)= 0.00485902 Iteration 3 RMS(Cart)= 0.00210950 RMS(Int)= 0.00548746 Iteration 4 RMS(Cart)= 0.00114845 RMS(Int)= 0.00590123 Iteration 5 RMS(Cart)= 0.00062527 RMS(Int)= 0.00614312 Iteration 6 RMS(Cart)= 0.00034044 RMS(Int)= 0.00627912 Iteration 7 RMS(Cart)= 0.00018536 RMS(Int)= 0.00635435 Iteration 8 RMS(Cart)= 0.00010092 RMS(Int)= 0.00639564 Iteration 9 RMS(Cart)= 0.00005495 RMS(Int)= 0.00641823 Iteration 10 RMS(Cart)= 0.00002992 RMS(Int)= 0.00643055 Iteration 11 RMS(Cart)= 0.00001629 RMS(Int)= 0.00643727 Iteration 12 RMS(Cart)= 0.00000887 RMS(Int)= 0.00644093 Iteration 13 RMS(Cart)= 0.00000483 RMS(Int)= 0.00644292 Iteration 14 RMS(Cart)= 0.00000263 RMS(Int)= 0.00644401 Iteration 15 RMS(Cart)= 0.00000143 RMS(Int)= 0.00644460 Iteration 16 RMS(Cart)= 0.00000078 RMS(Int)= 0.00644492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.434708 0.635238 0.580428 2 6 0 0.390077 -0.417073 0.889713 3 6 0 1.473054 -0.125604 1.888266 4 6 0 1.995549 1.154994 2.109573 5 6 0 3.038844 -0.928728 3.521769 6 6 0 3.471260 0.391500 3.676365 7 7 0 2.973574 1.422265 2.982339 8 6 0 2.027645 -1.191679 2.604738 9 1 0 1.659397 -2.196794 2.424333 10 1 0 -1.217372 0.427801 -0.025401 11 1 0 -0.527176 1.424894 1.202488 12 8 0 0.288085 -1.510183 0.348565 13 1 0 1.626460 2.006211 1.538789 14 1 0 4.258880 0.632834 4.388329 15 1 0 3.490608 -1.725677 4.104795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.372329 0.000000 3 C 2.434928 1.501633 0.000000 4 C 2.917975 2.556754 1.400681 0.000000 5 C 4.812799 3.769015 2.401049 2.724823 0.000000 6 C 4.990072 4.232365 2.730846 2.283744 1.397815 7 N 4.243226 3.799566 2.417530 1.337792 2.412968 8 C 3.674049 2.494585 1.399078 2.398560 1.390184 9 H 3.975634 2.670887 2.147538 3.383275 2.171458 10 H 1.011248 2.033504 3.347652 3.925530 5.704206 11 H 1.009487 2.081351 2.622071 2.694400 4.861594 12 O 2.275747 1.223983 2.385769 3.622120 4.239574 13 H 2.654512 2.796828 2.165711 1.089308 3.813254 14 H 6.043996 5.320738 3.819211 3.253928 2.162843 15 H 5.779549 4.654298 3.397611 3.809774 1.085881 6 7 8 9 10 6 C 0.000000 7 N 1.338596 0.000000 8 C 2.395593 2.805363 0.000000 9 H 3.398485 3.890503 1.085546 0.000000 10 H 5.973915 5.253521 4.480009 4.600597 0.000000 11 H 4.814090 3.927229 3.916614 4.403479 1.725768 12 O 4.982294 4.769472 2.866676 2.580842 2.482344 13 H 3.252662 2.059016 3.394657 4.295408 3.609079 14 H 1.088798 2.062043 3.389462 4.315251 7.036504 15 H 2.160177 3.381829 2.162311 2.529672 6.622769 11 12 13 14 15 11 H 0.000000 12 O 3.163623 0.000000 13 H 2.255921 3.946253 0.000000 14 H 5.803730 6.056355 4.115298 0.000000 15 H 5.872995 4.940836 4.897594 2.496639 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8730791 1.2236673 0.9507478 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.2367112308 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.68D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.020174 -0.014958 0.017584 Rot= 0.999997 0.001695 -0.001243 0.000770 Ang= 0.26 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986541594 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000237186 -0.000068808 0.000082359 2 6 0.002339911 0.001584778 -0.002889097 3 6 -0.000826132 -0.000496165 0.000377695 4 6 -0.000259581 -0.000079735 0.000969305 5 6 0.000184307 0.000104517 -0.000101776 6 6 -0.000098024 -0.000078780 0.000057447 7 7 -0.000151420 0.000015339 -0.000055693 8 6 0.000565748 0.000064248 -0.000354812 9 1 -0.000087664 0.000054587 -0.000032141 10 1 -0.000048917 -0.000030196 0.000106843 11 1 -0.000475076 -0.000258715 0.000008556 12 8 -0.001372731 -0.000869719 0.001809319 13 1 0.000449103 0.000024727 0.000030005 14 1 0.000017018 0.000004613 -0.000035611 15 1 0.000000643 0.000029309 0.000027602 ------------------------------------------------------------------- Cartesian Forces: Max 0.002889097 RMS 0.000752428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001457088 RMS 0.000435445 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 68 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00403 0.01456 0.01704 0.01820 0.01899 Eigenvalues --- 0.02427 0.02774 0.03039 0.03531 0.03739 Eigenvalues --- 0.03950 0.11401 0.12128 0.12256 0.13639 Eigenvalues --- 0.13938 0.15665 0.17118 0.20832 0.22170 Eigenvalues --- 0.22667 0.24172 0.25731 0.29515 0.34699 Eigenvalues --- 0.34965 0.35151 0.35378 0.35548 0.42765 Eigenvalues --- 0.44476 0.45592 0.46608 0.47539 0.50429 Eigenvalues --- 0.52362 0.58508 0.892841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.43686409D-04 EMin= 4.03401774D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01353786 RMS(Int)= 0.00022859 Iteration 2 RMS(Cart)= 0.00029435 RMS(Int)= 0.00007596 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007596 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59333 0.00015 0.00000 0.00127 0.00127 2.59459 R2 1.91098 -0.00002 0.00000 0.00027 0.00027 1.91125 R3 1.90765 -0.00015 0.00000 0.00017 0.00017 1.90783 R4 2.83768 0.00036 0.00000 -0.00002 -0.00002 2.83765 R5 2.31299 0.00009 0.00000 0.00033 0.00033 2.31332 R6 2.64690 0.00028 0.00000 0.00046 0.00047 2.64737 R7 2.64387 0.00003 0.00000 0.00040 0.00041 2.64428 R8 2.52806 -0.00014 0.00000 -0.00028 -0.00028 2.52778 R9 2.05849 -0.00015 0.00000 -0.00012 -0.00012 2.05837 R10 2.64149 -0.00026 0.00000 -0.00048 -0.00048 2.64100 R11 2.62707 0.00004 0.00000 -0.00013 -0.00013 2.62694 R12 2.05202 -0.00001 0.00000 -0.00003 -0.00003 2.05199 R13 2.52958 -0.00016 0.00000 -0.00011 -0.00011 2.52947 R14 2.05753 -0.00001 0.00000 0.00000 0.00000 2.05753 R15 2.05138 -0.00001 0.00000 -0.00022 -0.00022 2.05116 A1 2.02961 -0.00018 0.00000 -0.00706 -0.00730 2.02230 A2 2.11297 0.00020 0.00000 -0.00350 -0.00373 2.10924 A3 2.04737 -0.00018 0.00000 -0.00610 -0.00637 2.04100 A4 2.02026 0.00125 0.00000 0.00493 0.00470 2.02495 A5 2.13542 -0.00041 0.00000 -0.00100 -0.00123 2.13418 A6 2.12639 -0.00077 0.00000 -0.00215 -0.00239 2.12400 A7 2.15502 0.00112 0.00000 0.00502 0.00498 2.16001 A8 2.06976 -0.00062 0.00000 -0.00353 -0.00356 2.06620 A9 2.05768 -0.00050 0.00000 -0.00201 -0.00203 2.05565 A10 2.16331 0.00020 0.00000 0.00102 0.00102 2.16433 A11 2.10047 0.00022 0.00000 0.00149 0.00149 2.10196 A12 2.01910 -0.00043 0.00000 -0.00254 -0.00254 2.01656 A13 2.06761 0.00001 0.00000 -0.00009 -0.00009 2.06751 A14 2.10029 -0.00003 0.00000 -0.00007 -0.00007 2.10022 A15 2.11528 0.00002 0.00000 0.00017 0.00017 2.11544 A16 2.15908 -0.00009 0.00000 -0.00039 -0.00040 2.15868 A17 2.10070 0.00005 0.00000 0.00036 0.00036 2.10106 A18 2.02339 0.00004 0.00000 0.00002 0.00002 2.02341 A19 2.04454 0.00010 0.00000 0.00008 0.00007 2.04461 A20 2.07375 0.00028 0.00000 0.00117 0.00117 2.07492 A21 2.07825 -0.00024 0.00000 -0.00228 -0.00228 2.07597 A22 2.13118 -0.00004 0.00000 0.00112 0.00112 2.13230 D1 -3.04740 0.00088 0.00000 0.03311 0.03306 -3.01435 D2 0.14438 -0.00074 0.00000 -0.00650 -0.00657 0.13782 D3 -0.36848 0.00045 0.00000 -0.00732 -0.00726 -0.37574 D4 2.82331 -0.00117 0.00000 -0.04693 -0.04688 2.77643 D5 -0.43634 -0.00021 0.00000 0.00000 0.00000 -0.43633 D6 2.74683 -0.00016 0.00000 0.01510 0.01512 2.76195 D7 2.65535 0.00141 0.00000 0.03942 0.03941 2.69475 D8 -0.44467 0.00146 0.00000 0.05452 0.05452 -0.39015 D9 -3.12378 0.00001 0.00000 0.00457 0.00460 -3.11918 D10 -0.00995 -0.00015 0.00000 0.00308 0.00310 -0.00685 D11 -0.02349 -0.00003 0.00000 -0.01047 -0.01047 -0.03396 D12 3.09034 -0.00019 0.00000 -0.01196 -0.01197 3.07838 D13 3.13170 -0.00001 0.00000 -0.00633 -0.00629 3.12541 D14 -0.00468 -0.00002 0.00000 -0.00817 -0.00814 -0.01282 D15 0.02934 -0.00001 0.00000 0.00775 0.00774 0.03708 D16 -3.10704 -0.00001 0.00000 0.00591 0.00589 -3.10115 D17 0.00077 0.00003 0.00000 0.00562 0.00563 0.00640 D18 -3.11424 0.00017 0.00000 0.00699 0.00700 -3.10723 D19 -0.00931 -0.00006 0.00000 -0.00403 -0.00404 -0.01335 D20 3.13788 -0.00001 0.00000 -0.00102 -0.00102 3.13686 D21 3.12731 -0.00001 0.00000 -0.00358 -0.00358 3.12373 D22 -0.00868 0.00005 0.00000 -0.00057 -0.00056 -0.00925 D23 -0.01430 0.00005 0.00000 -0.00111 -0.00111 -0.01541 D24 3.12192 0.00005 0.00000 0.00078 0.00080 3.12271 D25 3.13231 -0.00001 0.00000 -0.00157 -0.00157 3.13074 D26 -0.01466 0.00000 0.00000 0.00033 0.00033 -0.01433 D27 0.01612 0.00002 0.00000 0.00186 0.00186 0.01799 D28 -3.13084 -0.00003 0.00000 -0.00103 -0.00103 -3.13187 Item Value Threshold Converged? Maximum Force 0.001508 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.059699 0.001800 NO RMS Displacement 0.013457 0.001200 NO Predicted change in Energy=-1.229774D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.430939 0.637041 0.563706 2 6 0 0.394177 -0.411881 0.886306 3 6 0 1.471035 -0.118158 1.890782 4 6 0 1.998054 1.160209 2.115782 5 6 0 3.040872 -0.929991 3.517487 6 6 0 3.471187 0.389541 3.681297 7 7 0 2.974289 1.423467 2.991535 8 6 0 2.029645 -1.187833 2.599142 9 1 0 1.661593 -2.191546 2.411385 10 1 0 -1.223248 0.411014 -0.022865 11 1 0 -0.532322 1.426114 1.185265 12 8 0 0.271588 -1.519735 0.380156 13 1 0 1.636159 2.014486 1.545086 14 1 0 4.258117 0.627529 4.395147 15 1 0 3.493969 -1.730257 4.094877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.372999 0.000000 3 C 2.439049 1.501622 0.000000 4 C 2.929616 2.560371 1.400927 0.000000 5 C 4.820154 3.767831 2.402006 2.724185 0.000000 6 C 5.000722 4.233467 2.732089 2.283613 1.397558 7 N 4.255397 3.802299 2.418273 1.337642 2.412431 8 C 3.677994 2.492120 1.399293 2.397485 1.390116 9 H 3.974105 2.664473 2.146223 3.381545 2.171957 10 H 1.011389 2.029732 3.346824 3.938513 5.702202 11 H 1.009580 2.079905 2.626018 2.709127 4.874239 12 O 2.275723 1.224155 2.384341 3.629763 4.226060 13 H 2.670834 2.804241 2.166782 1.089243 3.812287 14 H 6.055351 5.321876 3.820434 3.253788 2.162830 15 H 5.786032 4.652069 3.398405 3.809117 1.085864 6 7 8 9 10 6 C 0.000000 7 N 1.338537 0.000000 8 C 2.395248 2.804499 0.000000 9 H 3.398429 3.889482 1.085429 0.000000 10 H 5.979883 5.266022 4.473538 4.584888 0.000000 11 H 4.830398 3.944483 3.923702 4.405008 1.722610 12 O 4.977982 4.773504 2.850407 2.551340 2.474824 13 H 3.251334 2.057210 3.394217 4.294394 3.633979 14 H 1.088797 2.062003 3.389285 4.315603 7.043512 15 H 2.159887 3.381333 2.162335 2.530718 6.617626 11 12 13 14 15 11 H 0.000000 12 O 3.157926 0.000000 13 H 2.275514 3.963563 0.000000 14 H 5.821459 6.051719 4.113534 0.000000 15 H 5.885536 4.922114 4.896529 2.496646 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8765144 1.2238153 0.9489204 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1957842737 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.68D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.002377 -0.002833 0.005952 Rot= 0.999998 0.001471 -0.000167 0.001163 Ang= 0.22 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986659472 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000562152 0.000231842 -0.000665871 2 6 -0.001197043 -0.000397366 0.001459463 3 6 0.001387998 -0.000107524 -0.001410933 4 6 -0.000742572 0.000163827 0.000684075 5 6 0.000010294 0.000023149 0.000019249 6 6 0.000003944 -0.000008705 0.000021084 7 7 -0.000036520 -0.000008171 -0.000004128 8 6 0.000015427 0.000016926 -0.000012344 9 1 -0.000010232 -0.000021105 0.000022443 10 1 -0.000009758 -0.000004267 -0.000048059 11 1 0.000034509 0.000040827 -0.000011761 12 8 -0.000008371 0.000062775 -0.000047244 13 1 -0.000006902 0.000015010 0.000003784 14 1 -0.000000061 0.000002489 -0.000007937 15 1 -0.000002866 -0.000009707 -0.000001822 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459463 RMS 0.000460093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001058241 RMS 0.000195902 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 68 out of 73 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= -1.18D-04 DEPred=-1.23D-04 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 9.46D-02 DXNew= 6.8567D-01 2.8372D-01 Trust test= 9.59D-01 RLast= 9.46D-02 DXMaxT set to 4.08D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00410 0.01470 0.01704 0.01824 0.01902 Eigenvalues --- 0.02424 0.02770 0.03041 0.03528 0.03735 Eigenvalues --- 0.03975 0.11405 0.12129 0.12255 0.13628 Eigenvalues --- 0.13939 0.15664 0.17113 0.20833 0.22296 Eigenvalues --- 0.22672 0.24173 0.25743 0.29517 0.34702 Eigenvalues --- 0.34968 0.35152 0.35379 0.35555 0.42774 Eigenvalues --- 0.44472 0.45591 0.46608 0.47547 0.50425 Eigenvalues --- 0.52364 0.58509 0.892831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.34623381D-07 EMin= 4.10318507D-03 Quartic linear search produced a step of -0.03139. Iteration 1 RMS(Cart)= 0.00146228 RMS(Int)= 0.00000935 Iteration 2 RMS(Cart)= 0.00000729 RMS(Int)= 0.00000541 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000541 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59459 0.00003 -0.00004 -0.00033 -0.00037 2.59422 R2 1.91125 0.00003 -0.00001 -0.00005 -0.00006 1.91119 R3 1.90783 0.00003 -0.00001 -0.00011 -0.00011 1.90772 R4 2.83765 -0.00001 0.00000 0.00003 0.00003 2.83769 R5 2.31332 -0.00004 -0.00001 0.00001 0.00000 2.31332 R6 2.64737 -0.00003 -0.00001 -0.00007 -0.00008 2.64728 R7 2.64428 0.00001 -0.00001 0.00003 0.00002 2.64430 R8 2.52778 -0.00001 0.00001 -0.00004 -0.00003 2.52775 R9 2.05837 0.00001 0.00000 0.00003 0.00004 2.05841 R10 2.64100 -0.00001 0.00002 -0.00005 -0.00003 2.64097 R11 2.62694 0.00000 0.00000 0.00002 0.00002 2.62696 R12 2.05199 0.00001 0.00000 0.00002 0.00002 2.05200 R13 2.52947 0.00002 0.00000 0.00001 0.00002 2.52948 R14 2.05753 0.00000 0.00000 -0.00001 -0.00001 2.05751 R15 2.05116 0.00002 0.00001 0.00007 0.00007 2.05124 A1 2.02230 0.00001 0.00023 0.00171 0.00192 2.02422 A2 2.10924 0.00001 0.00012 0.00220 0.00229 2.11153 A3 2.04100 0.00001 0.00020 0.00188 0.00205 2.04305 A4 2.02495 -0.00007 -0.00015 -0.00005 -0.00019 2.02476 A5 2.13418 -0.00003 0.00004 -0.00020 -0.00016 2.13403 A6 2.12400 0.00010 0.00007 0.00027 0.00035 2.12435 A7 2.16001 -0.00004 -0.00016 0.00039 0.00023 2.16024 A8 2.06620 0.00003 0.00011 -0.00029 -0.00018 2.06602 A9 2.05565 0.00003 0.00006 -0.00007 0.00000 2.05565 A10 2.16433 -0.00003 -0.00003 -0.00004 -0.00007 2.16426 A11 2.10196 0.00002 -0.00005 0.00031 0.00026 2.10222 A12 2.01656 0.00001 0.00008 -0.00027 -0.00019 2.01637 A13 2.06751 -0.00001 0.00000 -0.00005 -0.00004 2.06747 A14 2.10022 0.00002 0.00000 0.00014 0.00014 2.10036 A15 2.11544 -0.00001 -0.00001 -0.00009 -0.00009 2.11535 A16 2.15868 0.00000 0.00001 -0.00008 -0.00007 2.15861 A17 2.10106 0.00000 -0.00001 0.00005 0.00004 2.10110 A18 2.02341 0.00000 0.00000 0.00003 0.00003 2.02344 A19 2.04461 0.00002 0.00000 0.00013 0.00013 2.04473 A20 2.07492 -0.00001 -0.00004 0.00010 0.00006 2.07498 A21 2.07597 0.00002 0.00007 -0.00002 0.00006 2.07602 A22 2.13230 -0.00001 -0.00004 -0.00008 -0.00012 2.13218 D1 -3.01435 -0.00033 -0.00104 -0.00409 -0.00513 -3.01948 D2 0.13782 0.00027 0.00021 -0.00572 -0.00552 0.13230 D3 -0.37574 -0.00026 0.00023 0.00863 0.00886 -0.36688 D4 2.77643 0.00034 0.00147 0.00700 0.00848 2.78490 D5 -0.43633 0.00106 0.00000 0.00000 0.00000 -0.43633 D6 2.76195 0.00067 -0.00047 -0.00066 -0.00114 2.76081 D7 2.69475 0.00046 -0.00124 0.00162 0.00038 2.69513 D8 -0.39015 0.00007 -0.00171 0.00095 -0.00076 -0.39091 D9 -3.11918 -0.00021 -0.00014 -0.00087 -0.00101 -3.12019 D10 -0.00685 -0.00022 -0.00010 -0.00086 -0.00096 -0.00781 D11 -0.03396 0.00017 0.00033 -0.00022 0.00011 -0.03384 D12 3.07838 0.00017 0.00038 -0.00021 0.00017 3.07854 D13 3.12541 0.00020 0.00020 0.00062 0.00081 3.12622 D14 -0.01282 0.00021 0.00026 0.00005 0.00030 -0.01252 D15 0.03708 -0.00017 -0.00024 -0.00002 -0.00026 0.03682 D16 -3.10115 -0.00015 -0.00018 -0.00059 -0.00078 -3.10192 D17 0.00640 -0.00007 -0.00018 0.00029 0.00012 0.00652 D18 -3.10723 -0.00006 -0.00022 0.00028 0.00006 -3.10718 D19 -0.01335 0.00005 0.00013 -0.00009 0.00004 -0.01331 D20 3.13686 0.00000 0.00003 -0.00001 0.00002 3.13689 D21 3.12373 0.00006 0.00011 0.00009 0.00020 3.12393 D22 -0.00925 0.00002 0.00002 0.00017 0.00019 -0.00906 D23 -0.01541 0.00007 0.00003 0.00016 0.00020 -0.01521 D24 3.12271 0.00005 -0.00002 0.00075 0.00073 3.12344 D25 3.13074 0.00005 0.00005 -0.00002 0.00003 3.13078 D26 -0.01433 0.00004 -0.00001 0.00057 0.00056 -0.01376 D27 0.01799 -0.00005 -0.00006 -0.00014 -0.00019 0.01779 D28 -3.13187 0.00000 0.00003 -0.00021 -0.00018 -3.13205 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.005440 0.001800 NO RMS Displacement 0.001461 0.001200 NO Predicted change in Energy=-5.930843D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.432424 0.635659 0.565812 2 6 0 0.393630 -0.412710 0.886966 3 6 0 1.471134 -0.118536 1.890643 4 6 0 1.997432 1.160014 2.116012 5 6 0 3.041339 -0.930034 3.517255 6 6 0 3.470993 0.389655 3.681398 7 7 0 2.973448 1.423474 2.991926 8 6 0 2.030179 -1.188080 2.598876 9 1 0 1.662206 -2.191917 2.411396 10 1 0 -1.223079 0.412140 -0.023892 11 1 0 -0.529444 1.428723 1.182877 12 8 0 0.270971 -1.520393 0.380456 13 1 0 1.635260 2.014440 1.545679 14 1 0 4.257851 0.627880 4.395236 15 1 0 3.494681 -1.730315 4.094450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.372802 0.000000 3 C 2.438754 1.501639 0.000000 4 C 2.929551 2.560508 1.400882 0.000000 5 C 4.819693 3.767812 2.402070 2.724247 0.000000 6 C 5.000406 4.233533 2.732123 2.283696 1.397542 7 N 4.255190 3.802353 2.418174 1.337625 2.412381 8 C 3.677470 2.492012 1.399304 2.397452 1.390127 9 H 3.973517 2.664347 2.146299 3.381578 2.171930 10 H 1.011359 2.030711 3.347513 3.938299 5.703193 11 H 1.009521 2.080986 2.626262 2.707037 4.874786 12 O 2.275452 1.224156 2.384588 3.630070 4.226461 13 H 2.671422 2.804748 2.166916 1.089262 3.812361 14 H 6.055017 5.321934 3.820460 3.253847 2.162833 15 H 5.785436 4.651940 3.398432 3.809196 1.085874 6 7 8 9 10 6 C 0.000000 7 N 1.338546 0.000000 8 C 2.395213 2.804365 0.000000 9 H 3.398401 3.889399 1.085468 0.000000 10 H 5.980300 5.265813 4.474740 4.586567 0.000000 11 H 4.829675 3.942453 3.924841 4.406996 1.723619 12 O 4.978417 4.773836 2.850725 2.551704 2.475957 13 H 3.251328 2.057089 3.394307 4.294605 3.633321 14 H 1.088789 2.062024 3.389268 4.315582 7.043850 15 H 2.159964 3.381365 2.162297 2.530556 6.618769 11 12 13 14 15 11 H 0.000000 12 O 3.159403 0.000000 13 H 2.271703 3.964099 0.000000 14 H 5.820548 6.052169 4.113454 0.000000 15 H 5.886455 4.922410 4.896618 2.496795 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8766029 1.2238003 0.9488998 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1962952341 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.68D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.001613 -0.001023 0.001371 Rot= 1.000000 -0.000075 -0.000130 -0.000161 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986659803 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000660713 0.000237187 -0.000741006 2 6 -0.001281991 -0.000218738 0.001363441 3 6 0.001320926 -0.000182718 -0.001355030 4 6 -0.000705278 0.000160836 0.000703975 5 6 0.000001789 0.000012344 0.000004218 6 6 -0.000002301 -0.000005124 0.000003184 7 7 0.000000841 0.000008417 -0.000002825 8 6 0.000003295 0.000001248 0.000006030 9 1 0.000006242 0.000007626 0.000001285 10 1 0.000002204 -0.000008348 0.000033903 11 1 -0.000011396 -0.000031485 -0.000008406 12 8 0.000016439 0.000003919 -0.000008780 13 1 -0.000009873 0.000003864 0.000001275 14 1 -0.000002926 0.000007870 -0.000000994 15 1 0.000001314 0.000003103 -0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.001363441 RMS 0.000452863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001025883 RMS 0.000188915 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 68 out of 73 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= -3.31D-07 DEPred=-5.93D-07 R= 5.58D-01 Trust test= 5.58D-01 RLast= 1.51D-02 DXMaxT set to 4.08D-01 ITU= 0 1 0 Eigenvalues --- 0.00615 0.01456 0.01704 0.01857 0.01888 Eigenvalues --- 0.02430 0.02774 0.03036 0.03527 0.03727 Eigenvalues --- 0.03919 0.11405 0.12082 0.12247 0.13628 Eigenvalues --- 0.13940 0.15664 0.17273 0.20824 0.21790 Eigenvalues --- 0.22664 0.24295 0.25716 0.29506 0.34691 Eigenvalues --- 0.34968 0.35150 0.35378 0.35566 0.42774 Eigenvalues --- 0.44480 0.45671 0.46558 0.47495 0.50817 Eigenvalues --- 0.52425 0.58502 0.892361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.03104026D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.69924 0.30076 Iteration 1 RMS(Cart)= 0.00057774 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000124 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 -0.00007 0.00011 -0.00002 0.00009 2.59431 R2 1.91119 -0.00002 0.00002 0.00001 0.00002 1.91121 R3 1.90772 -0.00002 0.00003 -0.00001 0.00002 1.90774 R4 2.83769 0.00001 -0.00001 0.00003 0.00002 2.83771 R5 2.31332 0.00000 0.00000 -0.00003 -0.00003 2.31329 R6 2.64728 0.00000 0.00003 0.00000 0.00002 2.64731 R7 2.64430 -0.00001 -0.00001 -0.00002 -0.00003 2.64427 R8 2.52775 0.00000 0.00001 -0.00001 0.00000 2.52775 R9 2.05841 0.00000 -0.00001 0.00001 0.00000 2.05841 R10 2.64097 0.00000 0.00001 -0.00002 -0.00001 2.64096 R11 2.62696 0.00000 -0.00001 0.00002 0.00001 2.62697 R12 2.05200 0.00000 -0.00001 0.00000 0.00000 2.05200 R13 2.52948 0.00000 0.00000 0.00002 0.00001 2.52950 R14 2.05751 0.00000 0.00000 -0.00001 0.00000 2.05751 R15 2.05124 -0.00001 -0.00002 0.00001 -0.00001 2.05123 A1 2.02422 -0.00001 -0.00058 -0.00010 -0.00067 2.02355 A2 2.11153 -0.00001 -0.00069 -0.00010 -0.00078 2.11075 A3 2.04305 0.00000 -0.00062 -0.00010 -0.00071 2.04234 A4 2.02476 -0.00001 0.00006 -0.00013 -0.00007 2.02469 A5 2.13403 0.00000 0.00005 -0.00002 0.00003 2.13406 A6 2.12435 0.00000 -0.00011 0.00014 0.00003 2.12439 A7 2.16024 -0.00003 -0.00007 -0.00019 -0.00026 2.15999 A8 2.06602 0.00003 0.00005 0.00019 0.00024 2.06626 A9 2.05565 0.00001 0.00000 0.00001 0.00001 2.05566 A10 2.16426 0.00000 0.00002 -0.00002 0.00001 2.16426 A11 2.10222 0.00000 -0.00008 0.00002 -0.00005 2.10216 A12 2.01637 0.00000 0.00006 0.00000 0.00005 2.01642 A13 2.06747 0.00000 0.00001 0.00000 0.00002 2.06749 A14 2.10036 0.00000 -0.00004 0.00005 0.00000 2.10036 A15 2.11535 0.00000 0.00003 -0.00005 -0.00002 2.11533 A16 2.15861 0.00000 0.00002 -0.00002 0.00001 2.15862 A17 2.10110 0.00000 -0.00001 0.00003 0.00002 2.10111 A18 2.02344 0.00000 -0.00001 -0.00001 -0.00002 2.02342 A19 2.04473 0.00000 -0.00004 0.00002 -0.00002 2.04471 A20 2.07498 -0.00001 -0.00002 0.00000 -0.00002 2.07496 A21 2.07602 0.00000 -0.00002 0.00006 0.00004 2.07606 A22 2.13218 0.00000 0.00004 -0.00006 -0.00002 2.13216 D1 -3.01948 -0.00026 0.00154 0.00034 0.00189 -3.01759 D2 0.13230 0.00031 0.00166 0.00073 0.00239 0.13469 D3 -0.36688 -0.00030 -0.00266 -0.00033 -0.00299 -0.36987 D4 2.78490 0.00027 -0.00255 0.00007 -0.00248 2.78242 D5 -0.43633 0.00103 0.00000 0.00000 0.00000 -0.43633 D6 2.76081 0.00066 0.00034 -0.00024 0.00010 2.76091 D7 2.69513 0.00046 -0.00011 -0.00039 -0.00050 2.69463 D8 -0.39091 0.00009 0.00023 -0.00063 -0.00040 -0.39131 D9 -3.12019 -0.00019 0.00031 -0.00019 0.00012 -3.12008 D10 -0.00781 -0.00020 0.00029 -0.00001 0.00028 -0.00753 D11 -0.03384 0.00017 -0.00003 0.00006 0.00002 -0.03382 D12 3.07854 0.00016 -0.00005 0.00023 0.00018 3.07872 D13 3.12622 0.00018 -0.00024 0.00015 -0.00009 3.12613 D14 -0.01252 0.00020 -0.00009 0.00001 -0.00008 -0.01260 D15 0.03682 -0.00016 0.00008 -0.00007 0.00001 0.03683 D16 -3.10192 -0.00014 0.00023 -0.00021 0.00002 -3.10190 D17 0.00652 -0.00007 -0.00004 0.00001 -0.00003 0.00649 D18 -3.10718 -0.00006 -0.00002 -0.00016 -0.00018 -3.10735 D19 -0.01331 0.00004 -0.00001 0.00006 0.00005 -0.01326 D20 3.13689 0.00000 -0.00001 0.00005 0.00004 3.13693 D21 3.12393 0.00006 -0.00006 0.00005 -0.00001 3.12393 D22 -0.00906 0.00001 -0.00006 0.00005 -0.00001 -0.00907 D23 -0.01521 0.00006 -0.00006 0.00001 -0.00005 -0.01525 D24 3.12344 0.00004 -0.00022 0.00016 -0.00005 3.12338 D25 3.13078 0.00005 -0.00001 0.00002 0.00001 3.13078 D26 -0.01376 0.00002 -0.00017 0.00017 0.00000 -0.01377 D27 0.01779 -0.00004 0.00006 -0.00007 -0.00001 0.01778 D28 -3.13205 0.00001 0.00005 -0.00006 -0.00001 -3.13206 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002241 0.001800 NO RMS Displacement 0.000578 0.001200 YES Predicted change in Energy=-1.053962D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.431820 0.636203 0.565298 2 6 0 0.393826 -0.412497 0.886621 3 6 0 1.471208 -0.118610 1.890528 4 6 0 1.997629 1.159934 2.115718 5 6 0 3.041157 -0.929975 3.517422 6 6 0 3.470974 0.389680 3.681348 7 7 0 2.973614 1.423448 2.991651 8 6 0 2.030059 -1.188088 2.598987 9 1 0 1.662029 -2.191926 2.411659 10 1 0 -1.223199 0.411999 -0.023193 11 1 0 -0.530144 1.427797 1.184063 12 8 0 0.271234 -1.519990 0.379721 13 1 0 1.635442 2.014290 1.545289 14 1 0 4.257813 0.627948 4.395189 15 1 0 3.494355 -1.730213 4.094789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.372848 0.000000 3 C 2.438748 1.501649 0.000000 4 C 2.929218 2.560352 1.400895 0.000000 5 C 4.819701 3.767925 2.402049 2.724233 0.000000 6 C 5.000234 4.233536 2.732116 2.283689 1.397535 7 N 4.254871 3.802256 2.418189 1.337627 2.412384 8 C 3.677605 2.492187 1.399290 2.397459 1.390131 9 H 3.973860 2.664666 2.146306 3.381594 2.171918 10 H 1.011371 2.030352 3.347194 3.938030 5.702770 11 H 1.009534 2.080594 2.626000 2.707280 4.874202 12 O 2.275498 1.224139 2.384605 3.629893 4.226791 13 H 2.670783 2.804416 2.166893 1.089262 3.812354 14 H 6.054816 5.321933 3.820451 3.253833 2.162834 15 H 5.785506 4.652096 3.398404 3.809181 1.085873 6 7 8 9 10 6 C 0.000000 7 N 1.338554 0.000000 8 C 2.395223 2.804390 0.000000 9 H 3.398394 3.889419 1.085462 0.000000 10 H 5.979915 5.265507 4.474349 4.586227 0.000000 11 H 4.829396 3.942552 3.924220 4.406246 1.723264 12 O 4.978546 4.773769 2.851099 2.552368 2.475531 13 H 3.251351 2.057124 3.394294 4.294596 3.633085 14 H 1.088787 2.062015 3.389280 4.315574 7.043453 15 H 2.159959 3.381370 2.162287 2.530518 6.618320 11 12 13 14 15 11 H 0.000000 12 O 3.158895 0.000000 13 H 2.272492 3.963679 0.000000 14 H 5.820277 6.052308 4.113478 0.000000 15 H 5.885740 4.922848 4.896612 2.496804 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8765925 1.2237875 0.9489239 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1967589462 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.68D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= 0.000653 0.000449 -0.000714 Rot= 1.000000 0.000000 0.000056 0.000042 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986659907 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000595129 0.000241804 -0.000716633 2 6 -0.001205645 -0.000256440 0.001367678 3 6 0.001317256 -0.000155998 -0.001370052 4 6 -0.000711185 0.000167884 0.000716035 5 6 0.000002315 0.000003955 0.000002563 6 6 -0.000001872 0.000004191 -0.000000588 7 7 -0.000002359 0.000001976 -0.000001508 8 6 0.000000208 -0.000001233 -0.000000072 9 1 0.000004054 0.000001398 0.000000614 10 1 0.000001362 -0.000003450 0.000000670 11 1 -0.000002463 -0.000005788 -0.000003010 12 8 0.000005315 -0.000006858 0.000003399 13 1 -0.000001561 -0.000000253 -0.000001326 14 1 -0.000001889 0.000005358 0.000000798 15 1 0.000001335 0.000003453 0.000001434 ------------------------------------------------------------------- Cartesian Forces: Max 0.001370052 RMS 0.000447204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001022641 RMS 0.000187936 Search for a local minimum. Step number 4 out of a maximum of 75 on scan point 68 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.04D-07 DEPred=-1.05D-07 R= 9.90D-01 Trust test= 9.90D-01 RLast= 5.17D-03 DXMaxT set to 4.08D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00619 0.01470 0.01702 0.01848 0.01896 Eigenvalues --- 0.02426 0.02768 0.03039 0.03518 0.03729 Eigenvalues --- 0.03985 0.11408 0.12057 0.12248 0.13607 Eigenvalues --- 0.13944 0.15664 0.17249 0.20849 0.22446 Eigenvalues --- 0.22684 0.24282 0.25727 0.29565 0.34653 Eigenvalues --- 0.34973 0.35153 0.35378 0.35561 0.42776 Eigenvalues --- 0.44481 0.45666 0.46522 0.47541 0.50562 Eigenvalues --- 0.52396 0.58507 0.892121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.31545949D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89281 0.06844 0.03874 Iteration 1 RMS(Cart)= 0.00004125 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59431 0.00000 0.00001 -0.00002 -0.00001 2.59429 R2 1.91121 0.00000 0.00000 -0.00001 -0.00001 1.91121 R3 1.90774 0.00000 0.00000 -0.00001 0.00000 1.90774 R4 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R5 2.31329 0.00000 0.00000 0.00000 0.00001 2.31329 R6 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R7 2.64427 0.00000 0.00000 0.00000 0.00000 2.64428 R8 2.52775 0.00000 0.00000 0.00000 0.00000 2.52775 R9 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R10 2.64096 0.00000 0.00000 0.00000 0.00000 2.64096 R11 2.62697 0.00000 0.00000 0.00000 0.00000 2.62697 R12 2.05200 0.00000 0.00000 0.00000 0.00000 2.05200 R13 2.52950 0.00000 0.00000 0.00000 0.00000 2.52950 R14 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R15 2.05123 0.00000 0.00000 0.00000 0.00000 2.05122 A1 2.02355 0.00000 0.00000 0.00002 0.00002 2.02357 A2 2.11075 0.00000 -0.00001 0.00000 0.00000 2.11075 A3 2.04234 0.00000 0.00000 0.00000 -0.00001 2.04233 A4 2.02469 0.00001 0.00001 0.00002 0.00003 2.02472 A5 2.13406 0.00000 0.00000 0.00001 0.00001 2.13407 A6 2.12439 -0.00001 -0.00002 -0.00003 -0.00004 2.12434 A7 2.15999 0.00000 0.00002 0.00000 0.00002 2.16001 A8 2.06626 0.00000 -0.00002 0.00000 -0.00002 2.06624 A9 2.05566 0.00002 0.00000 0.00000 0.00000 2.05565 A10 2.16426 -0.00001 0.00000 0.00000 0.00000 2.16427 A11 2.10216 0.00000 0.00000 0.00001 0.00000 2.10217 A12 2.01642 0.00000 0.00000 -0.00001 0.00000 2.01642 A13 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A14 2.10036 0.00000 -0.00001 0.00001 0.00001 2.10037 A15 2.11533 0.00000 0.00001 -0.00001 0.00000 2.11532 A16 2.15862 0.00000 0.00000 0.00000 0.00000 2.15862 A17 2.10111 0.00000 0.00000 0.00000 0.00000 2.10111 A18 2.02342 0.00000 0.00000 0.00000 0.00000 2.02342 A19 2.04471 0.00000 0.00000 0.00000 0.00000 2.04471 A20 2.07496 -0.00001 0.00000 0.00000 0.00000 2.07496 A21 2.07606 0.00000 -0.00001 0.00000 -0.00001 2.07605 A22 2.13216 0.00000 0.00001 0.00000 0.00000 2.13216 D1 -3.01759 -0.00028 0.00000 0.00000 0.00000 -3.01759 D2 0.13469 0.00028 -0.00004 0.00002 -0.00003 0.13467 D3 -0.36987 -0.00028 -0.00002 0.00005 0.00003 -0.36984 D4 2.78242 0.00028 -0.00006 0.00007 0.00000 2.78242 D5 -0.43633 0.00102 0.00000 0.00000 0.00000 -0.43633 D6 2.76091 0.00066 0.00003 0.00000 0.00004 2.76095 D7 2.69463 0.00047 0.00004 -0.00001 0.00003 2.69466 D8 -0.39131 0.00010 0.00007 -0.00001 0.00006 -0.39125 D9 -3.12008 -0.00019 0.00003 0.00001 0.00003 -3.12004 D10 -0.00753 -0.00021 0.00001 0.00001 0.00001 -0.00751 D11 -0.03382 0.00017 -0.00001 0.00000 0.00000 -0.03382 D12 3.07872 0.00015 -0.00003 0.00000 -0.00002 3.07870 D13 3.12613 0.00018 -0.00002 0.00000 -0.00002 3.12611 D14 -0.01260 0.00020 0.00000 0.00000 0.00000 -0.01260 D15 0.03683 -0.00016 0.00001 0.00000 0.00001 0.03685 D16 -3.10190 -0.00014 0.00003 0.00000 0.00003 -3.10187 D17 0.00649 -0.00007 0.00000 -0.00001 -0.00001 0.00648 D18 -3.10735 -0.00005 0.00002 -0.00001 0.00001 -3.10734 D19 -0.01326 0.00004 -0.00001 0.00000 0.00000 -0.01327 D20 3.13693 -0.00001 -0.00001 0.00001 0.00000 3.13693 D21 3.12393 0.00006 -0.00001 0.00000 -0.00001 3.12392 D22 -0.00907 0.00001 -0.00001 0.00000 -0.00001 -0.00907 D23 -0.01525 0.00006 0.00000 -0.00001 -0.00001 -0.01526 D24 3.12338 0.00004 -0.00002 -0.00001 -0.00003 3.12335 D25 3.13078 0.00005 0.00000 0.00000 0.00000 3.13078 D26 -0.01377 0.00002 -0.00002 0.00000 -0.00002 -0.01379 D27 0.01778 -0.00004 0.00001 0.00000 0.00001 0.01779 D28 -3.13206 0.00001 0.00001 0.00000 0.00001 -3.13205 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000154 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-1.743980D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0114 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0095 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5016 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2241 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4009 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3993 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3376 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0893 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3975 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3901 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3386 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0855 -DE/DX = 0.0 ! ! A1 A(2,1,10) 115.9409 -DE/DX = 0.0 ! ! A2 A(2,1,11) 120.9369 -DE/DX = 0.0 ! ! A3 A(10,1,11) 117.0173 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.0061 -DE/DX = 0.0 ! ! A5 A(1,2,12) 122.2726 -DE/DX = 0.0 ! ! A6 A(3,2,12) 121.7183 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.7581 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.3881 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.7805 -DE/DX = 0.0 ! ! A10 A(3,4,7) 124.0032 -DE/DX = 0.0 ! ! A11 A(3,4,13) 120.4451 -DE/DX = 0.0 ! ! A12 A(7,4,13) 115.5325 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.4584 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.3418 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.1993 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.6798 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.385 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.9335 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.1534 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.8866 -DE/DX = 0.0 ! ! A21 A(3,8,9) 118.9495 -DE/DX = 0.0 ! ! A22 A(5,8,9) 122.1637 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -172.8954 -DE/DX = -0.0003 ! ! D2 D(10,1,2,12) 7.7174 -DE/DX = 0.0003 ! ! D3 D(11,1,2,3) -21.1919 -DE/DX = -0.0003 ! ! D4 D(11,1,2,12) 159.4209 -DE/DX = 0.0003 ! ! D5 D(1,2,3,4) -25.0 -DE/DX = 0.001 ! ! D6 D(1,2,3,8) 158.1887 -DE/DX = 0.0007 ! ! D7 D(12,2,3,4) 154.3909 -DE/DX = 0.0005 ! ! D8 D(12,2,3,8) -22.4204 -DE/DX = 0.0001 ! ! D9 D(2,3,4,7) -178.7671 -DE/DX = -0.0002 ! ! D10 D(2,3,4,13) -0.4314 -DE/DX = -0.0002 ! ! D11 D(8,3,4,7) -1.9378 -DE/DX = 0.0002 ! ! D12 D(8,3,4,13) 176.3979 -DE/DX = 0.0002 ! ! D13 D(2,3,8,5) 179.1141 -DE/DX = 0.0002 ! ! D14 D(2,3,8,9) -0.7221 -DE/DX = 0.0002 ! ! D15 D(4,3,8,5) 2.1103 -DE/DX = -0.0002 ! ! D16 D(4,3,8,9) -177.7258 -DE/DX = -0.0001 ! ! D17 D(3,4,7,6) 0.3719 -DE/DX = -0.0001 ! ! D18 D(13,4,7,6) -178.0381 -DE/DX = -0.0001 ! ! D19 D(8,5,6,7) -0.7599 -DE/DX = 0.0 ! ! D20 D(8,5,6,14) 179.7328 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) 178.9878 -DE/DX = 0.0001 ! ! D22 D(15,5,6,14) -0.5195 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) -0.8739 -DE/DX = 0.0001 ! ! D24 D(6,5,8,9) 178.9567 -DE/DX = 0.0 ! ! D25 D(15,5,8,3) 179.3806 -DE/DX = 0.0 ! ! D26 D(15,5,8,9) -0.7887 -DE/DX = 0.0 ! ! D27 D(5,6,7,4) 1.0188 -DE/DX = 0.0 ! ! D28 D(14,6,7,4) -179.4539 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01296262 RMS(Int)= 0.00798721 Iteration 2 RMS(Cart)= 0.00019197 RMS(Int)= 0.00798648 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00798648 Iteration 1 RMS(Cart)= 0.00704314 RMS(Int)= 0.00434752 Iteration 2 RMS(Cart)= 0.00383186 RMS(Int)= 0.00485630 Iteration 3 RMS(Cart)= 0.00208516 RMS(Int)= 0.00548413 Iteration 4 RMS(Cart)= 0.00113475 RMS(Int)= 0.00589729 Iteration 5 RMS(Cart)= 0.00061755 RMS(Int)= 0.00613870 Iteration 6 RMS(Cart)= 0.00033608 RMS(Int)= 0.00627436 Iteration 7 RMS(Cart)= 0.00018290 RMS(Int)= 0.00634937 Iteration 8 RMS(Cart)= 0.00009954 RMS(Int)= 0.00639052 Iteration 9 RMS(Cart)= 0.00005417 RMS(Int)= 0.00641302 Iteration 10 RMS(Cart)= 0.00002948 RMS(Int)= 0.00642529 Iteration 11 RMS(Cart)= 0.00001604 RMS(Int)= 0.00643198 Iteration 12 RMS(Cart)= 0.00000873 RMS(Int)= 0.00643562 Iteration 13 RMS(Cart)= 0.00000475 RMS(Int)= 0.00643760 Iteration 14 RMS(Cart)= 0.00000259 RMS(Int)= 0.00643868 Iteration 15 RMS(Cart)= 0.00000141 RMS(Int)= 0.00643927 Iteration 16 RMS(Cart)= 0.00000077 RMS(Int)= 0.00643959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.412692 0.642587 0.547616 2 6 0 0.373516 -0.422878 0.910470 3 6 0 1.468946 -0.127077 1.894112 4 6 0 1.976899 1.156797 2.130689 5 6 0 3.053007 -0.931995 3.509977 6 6 0 3.471112 0.390924 3.678679 7 7 0 2.956406 1.424549 3.001396 8 6 0 2.038159 -1.194649 2.596981 9 1 0 1.676369 -2.200520 2.408412 10 1 0 -1.204514 0.427076 -0.043523 11 1 0 -0.491275 1.455590 1.141027 12 8 0 0.233944 -1.534258 0.416587 13 1 0 1.597092 2.012127 1.573293 14 1 0 4.260199 0.632672 4.388861 15 1 0 3.517009 -1.730947 4.080513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.372954 0.000000 3 C 2.438441 1.501671 0.000000 4 C 2.912161 2.560302 1.400827 0.000000 5 C 4.823480 3.767799 2.401701 2.724609 0.000000 6 C 4.995080 4.233244 2.731607 2.283748 1.397636 7 N 4.240675 3.802141 2.417883 1.337630 2.412734 8 C 3.685377 2.492184 1.399192 2.398015 1.390132 9 H 3.988734 2.664820 2.146322 3.382163 2.172035 10 H 1.011371 2.030444 3.347969 3.921872 5.709721 11 H 1.009596 2.080784 2.629532 2.675929 4.886146 12 O 2.274634 1.224159 2.385051 3.635631 4.228345 13 H 2.639486 2.804590 2.166919 1.089281 3.812911 14 H 6.049064 5.321625 3.819959 3.253845 2.162853 15 H 5.792891 4.652072 3.398135 3.809570 1.085880 6 7 8 9 10 6 C 0.000000 7 N 1.338662 0.000000 8 C 2.395301 2.804805 0.000000 9 H 3.398568 3.889891 1.085462 0.000000 10 H 5.976417 5.251641 4.485217 4.606053 0.000000 11 H 4.824283 3.917709 3.942284 4.435323 1.723284 12 O 4.982652 4.779914 2.850376 2.547913 2.475417 13 H 3.251599 2.057294 3.394980 4.295359 3.602149 14 H 1.088788 2.062039 3.389307 4.315708 7.039274 15 H 2.160074 3.381705 2.162287 2.530688 6.630047 11 12 13 14 15 11 H 0.000000 12 O 3.160688 0.000000 13 H 2.204057 3.971522 0.000000 14 H 5.813960 6.056837 4.113692 0.000000 15 H 5.904316 4.923572 4.897228 2.496819 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8757295 1.2273796 0.9469861 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.2605371396 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.67D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.020424 -0.013643 0.018187 Rot= 0.999997 0.001695 -0.001283 0.000860 Ang= 0.26 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986679211 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000618517 -0.000176919 0.000559534 2 6 0.003046417 0.001489484 -0.003862195 3 6 -0.001515536 -0.000320874 0.001332319 4 6 0.000158570 -0.000203519 0.000497556 5 6 0.000172287 0.000081325 -0.000103979 6 6 -0.000082843 -0.000082321 0.000074073 7 7 -0.000179107 0.000050250 -0.000093696 8 6 0.000509851 0.000046505 -0.000386039 9 1 -0.000088276 0.000045098 -0.000017744 10 1 -0.000060747 -0.000023721 0.000105090 11 1 -0.000477072 -0.000239722 -0.000019705 12 8 -0.001336974 -0.000752418 0.001854989 13 1 0.000455658 0.000055946 0.000072698 14 1 0.000016880 0.000006760 -0.000034546 15 1 -0.000000591 0.000024125 0.000021645 ------------------------------------------------------------------- Cartesian Forces: Max 0.003862195 RMS 0.000924681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001389143 RMS 0.000468250 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 69 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00619 0.01469 0.01702 0.01848 0.01896 Eigenvalues --- 0.02426 0.02768 0.03039 0.03518 0.03731 Eigenvalues --- 0.03984 0.11405 0.12057 0.12246 0.13607 Eigenvalues --- 0.13943 0.15664 0.17246 0.20849 0.22427 Eigenvalues --- 0.22685 0.24287 0.25719 0.29566 0.34643 Eigenvalues --- 0.34970 0.35153 0.35377 0.35557 0.42771 Eigenvalues --- 0.44483 0.45663 0.46521 0.47541 0.50563 Eigenvalues --- 0.52404 0.58508 0.892131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.32596929D-04 EMin= 6.18967986D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01337066 RMS(Int)= 0.00020140 Iteration 2 RMS(Cart)= 0.00026119 RMS(Int)= 0.00005603 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005603 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59451 0.00016 0.00000 0.00090 0.00090 2.59541 R2 1.91121 -0.00001 0.00000 0.00026 0.00026 1.91147 R3 1.90786 -0.00016 0.00000 0.00005 0.00005 1.90791 R4 2.83775 0.00043 0.00000 0.00029 0.00029 2.83803 R5 2.31333 0.00008 0.00000 0.00030 0.00030 2.31363 R6 2.64718 0.00028 0.00000 0.00030 0.00030 2.64748 R7 2.64409 0.00002 0.00000 0.00037 0.00038 2.64447 R8 2.52775 -0.00016 0.00000 -0.00028 -0.00028 2.52747 R9 2.05844 -0.00015 0.00000 -0.00011 -0.00011 2.05833 R10 2.64115 -0.00023 0.00000 -0.00040 -0.00040 2.64075 R11 2.62697 0.00003 0.00000 -0.00014 -0.00014 2.62683 R12 2.05202 -0.00001 0.00000 -0.00003 -0.00003 2.05199 R13 2.52970 -0.00012 0.00000 -0.00005 -0.00005 2.52966 R14 2.05751 -0.00001 0.00000 0.00000 0.00000 2.05751 R15 2.05122 -0.00001 0.00000 -0.00013 -0.00013 2.05110 A1 2.02355 -0.00018 0.00000 -0.00570 -0.00580 2.01774 A2 2.11082 0.00022 0.00000 -0.00144 -0.00154 2.10928 A3 2.04227 -0.00020 0.00000 -0.00444 -0.00456 2.03772 A4 2.02414 0.00134 0.00000 0.00496 0.00473 2.02887 A5 2.13250 -0.00036 0.00000 -0.00089 -0.00112 2.13138 A6 2.12501 -0.00088 0.00000 -0.00201 -0.00224 2.12277 A7 2.15997 0.00117 0.00000 0.00534 0.00531 2.16528 A8 2.06634 -0.00071 0.00000 -0.00388 -0.00391 2.06244 A9 2.05662 -0.00046 0.00000 -0.00173 -0.00176 2.05486 A10 2.16388 0.00019 0.00000 0.00086 0.00085 2.16473 A11 2.10228 0.00028 0.00000 0.00198 0.00198 2.10427 A12 2.01666 -0.00047 0.00000 -0.00286 -0.00286 2.01380 A13 2.06747 0.00000 0.00000 -0.00013 -0.00013 2.06734 A14 2.10039 -0.00002 0.00000 -0.00005 -0.00005 2.10034 A15 2.11532 0.00002 0.00000 0.00018 0.00018 2.11550 A16 2.15888 -0.00009 0.00000 -0.00039 -0.00040 2.15848 A17 2.10099 0.00005 0.00000 0.00035 0.00035 2.10134 A18 2.02331 0.00003 0.00000 0.00004 0.00004 2.02335 A19 2.04466 0.00009 0.00000 0.00015 0.00014 2.04480 A20 2.07459 0.00027 0.00000 0.00109 0.00109 2.07568 A21 2.07623 -0.00022 0.00000 -0.00206 -0.00206 2.07417 A22 2.13236 -0.00004 0.00000 0.00098 0.00098 2.13333 D1 -3.04151 0.00104 0.00000 0.02801 0.02799 -3.01352 D2 0.15860 -0.00091 0.00000 -0.01129 -0.01132 0.14728 D3 -0.39379 0.00064 0.00000 0.00173 0.00176 -0.39203 D4 2.80632 -0.00131 0.00000 -0.03756 -0.03754 2.76877 D5 -0.34907 -0.00082 0.00000 0.00000 0.00000 -0.34907 D6 2.81708 -0.00056 0.00000 0.01364 0.01365 2.83073 D7 2.73428 0.00114 0.00000 0.03915 0.03914 2.77342 D8 -0.38276 0.00139 0.00000 0.05279 0.05279 -0.32997 D9 -3.13627 0.00013 0.00000 0.00395 0.00398 -3.13229 D10 -0.02521 -0.00001 0.00000 0.00302 0.00304 -0.02217 D11 -0.01910 -0.00013 0.00000 -0.00965 -0.00965 -0.02875 D12 3.09196 -0.00027 0.00000 -0.01058 -0.01058 3.08137 D13 3.14155 -0.00013 0.00000 -0.00594 -0.00590 3.13565 D14 0.00479 -0.00015 0.00000 -0.00819 -0.00815 -0.00336 D15 0.02304 0.00008 0.00000 0.00678 0.00677 0.02981 D16 -3.11372 0.00007 0.00000 0.00454 0.00452 -3.10920 D17 0.00043 0.00007 0.00000 0.00555 0.00556 0.00599 D18 -3.11199 0.00019 0.00000 0.00636 0.00638 -3.10561 D19 -0.00970 -0.00008 0.00000 -0.00368 -0.00368 -0.01338 D20 3.13645 0.00000 0.00000 -0.00090 -0.00091 3.13554 D21 3.12893 -0.00004 0.00000 -0.00302 -0.00302 3.12591 D22 -0.00811 0.00004 0.00000 -0.00025 -0.00024 -0.00835 D23 -0.00983 0.00001 0.00000 -0.00067 -0.00067 -0.01050 D24 3.12676 0.00003 0.00000 0.00164 0.00165 3.12842 D25 3.13475 -0.00003 0.00000 -0.00134 -0.00134 3.13342 D26 -0.01184 -0.00001 0.00000 0.00098 0.00098 -0.01085 D27 0.01441 0.00004 0.00000 0.00132 0.00132 0.01573 D28 -3.13155 -0.00003 0.00000 -0.00134 -0.00134 -3.13289 Item Value Threshold Converged? Maximum Force 0.001506 0.000450 NO RMS Force 0.000447 0.000300 NO Maximum Displacement 0.059434 0.001800 NO RMS Displacement 0.013297 0.001200 NO Predicted change in Energy=-1.172068D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.410236 0.642173 0.532594 2 6 0 0.377369 -0.418757 0.907321 3 6 0 1.467183 -0.120072 1.896546 4 6 0 1.978690 1.161793 2.137253 5 6 0 3.055351 -0.933308 3.505513 6 6 0 3.470986 0.388942 3.683548 7 7 0 2.956328 1.425653 3.011013 8 6 0 2.040394 -1.191043 2.591347 9 1 0 1.678597 -2.195548 2.396008 10 1 0 -1.210239 0.411374 -0.041751 11 1 0 -0.493465 1.458455 1.120894 12 8 0 0.217502 -1.542349 0.448039 13 1 0 1.605315 2.020605 1.580980 14 1 0 4.259507 0.627476 4.395443 15 1 0 3.520895 -1.735394 4.070342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.373432 0.000000 3 C 2.442557 1.501823 0.000000 4 C 2.924364 2.564196 1.400984 0.000000 5 C 4.830184 3.766557 2.402583 2.724111 0.000000 6 C 5.005649 4.234416 2.732708 2.283697 1.397424 7 N 4.253252 3.805048 2.418440 1.337480 2.412267 8 C 3.688459 2.489582 1.399391 2.397049 1.390060 9 H 3.986000 2.658264 2.145170 3.380643 2.172487 10 H 1.011506 2.027401 3.347838 3.934521 5.708460 11 H 1.009624 2.080359 2.633918 2.689339 4.899085 12 O 2.274497 1.224318 2.383852 3.642473 4.215741 13 H 2.657374 2.812856 2.168216 1.089223 3.812091 14 H 6.060389 5.322837 3.821045 3.253774 2.162871 15 H 5.798472 4.649730 3.398880 3.809058 1.085866 6 7 8 9 10 6 C 0.000000 7 N 1.338636 0.000000 8 C 2.394964 2.803953 0.000000 9 H 3.398529 3.888948 1.085395 0.000000 10 H 5.982660 5.263877 4.479682 4.591741 0.000000 11 H 4.840240 3.933789 3.950001 4.437962 1.721013 12 O 4.978309 4.783204 2.835510 2.521121 2.468881 13 H 3.250207 2.055285 3.394822 4.294832 3.626324 14 H 1.088788 2.062040 3.389135 4.316051 7.046525 15 H 2.159839 3.381291 2.162321 2.531639 6.625825 11 12 13 14 15 11 H 0.000000 12 O 3.156427 0.000000 13 H 2.220939 3.988010 0.000000 14 H 5.831290 6.052102 4.111781 0.000000 15 H 5.917347 4.906196 4.896315 2.496876 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8788861 1.2272385 0.9453439 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.2128883293 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.67D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.003563 -0.003394 0.006950 Rot= 0.999999 0.001340 -0.000266 0.000986 Ang= 0.19 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986794440 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000249296 -0.000008151 -0.000257986 2 6 -0.000520789 0.000013596 0.000477052 3 6 0.000508995 -0.000122019 -0.000484391 4 6 -0.000276569 0.000045954 0.000240749 5 6 0.000018088 0.000038900 0.000025581 6 6 -0.000001511 -0.000018570 0.000017066 7 7 -0.000019249 -0.000003695 -0.000012418 8 6 0.000025280 -0.000000071 -0.000009540 9 1 0.000010550 0.000008890 0.000013623 10 1 0.000000135 0.000018899 0.000013594 11 1 0.000017128 -0.000009411 -0.000018182 12 8 0.000017248 0.000020548 0.000001749 13 1 -0.000020438 0.000017610 0.000005599 14 1 -0.000004920 0.000008188 -0.000006756 15 1 -0.000003243 -0.000010671 -0.000005740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520789 RMS 0.000168703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000395466 RMS 0.000076365 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 69 out of 73 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= -1.15D-04 DEPred=-1.17D-04 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 8.65D-02 DXNew= 6.8567D-01 2.5954D-01 Trust test= 9.83D-01 RLast= 8.65D-02 DXMaxT set to 4.08D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00622 0.01468 0.01703 0.01845 0.01897 Eigenvalues --- 0.02427 0.02767 0.03042 0.03515 0.03724 Eigenvalues --- 0.04000 0.11408 0.12058 0.12252 0.13606 Eigenvalues --- 0.13946 0.15665 0.17290 0.20856 0.22502 Eigenvalues --- 0.22709 0.24282 0.25734 0.29580 0.34645 Eigenvalues --- 0.34981 0.35156 0.35379 0.35558 0.42777 Eigenvalues --- 0.44479 0.45670 0.46522 0.47564 0.50567 Eigenvalues --- 0.52401 0.58509 0.892121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.54167868D-07 EMin= 6.21948082D-03 Quartic linear search produced a step of -0.00778. Iteration 1 RMS(Cart)= 0.00067540 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59541 -0.00007 -0.00001 -0.00030 -0.00031 2.59510 R2 1.91147 -0.00001 0.00000 -0.00007 -0.00007 1.91140 R3 1.90791 -0.00002 0.00000 -0.00008 -0.00008 1.90784 R4 2.83803 0.00002 0.00000 0.00011 0.00011 2.83814 R5 2.31363 -0.00002 0.00000 -0.00001 -0.00001 2.31362 R6 2.64748 -0.00002 0.00000 0.00001 0.00001 2.64749 R7 2.64447 0.00001 0.00000 -0.00004 -0.00004 2.64442 R8 2.52747 -0.00001 0.00000 -0.00004 -0.00004 2.52743 R9 2.05833 0.00002 0.00000 0.00004 0.00004 2.05837 R10 2.64075 -0.00002 0.00000 -0.00007 -0.00007 2.64068 R11 2.62683 0.00001 0.00000 0.00005 0.00005 2.62688 R12 2.05199 0.00000 0.00000 0.00001 0.00001 2.05200 R13 2.52966 0.00001 0.00000 0.00004 0.00004 2.52969 R14 2.05751 -0.00001 0.00000 -0.00002 -0.00002 2.05749 R15 2.05110 -0.00001 0.00000 -0.00003 -0.00003 2.05107 A1 2.01774 0.00004 0.00005 0.00066 0.00070 2.01845 A2 2.10928 -0.00001 0.00001 0.00039 0.00040 2.10968 A3 2.03772 -0.00001 0.00004 0.00029 0.00033 2.03805 A4 2.02887 -0.00003 -0.00004 -0.00001 -0.00004 2.02883 A5 2.13138 0.00001 0.00001 0.00012 0.00013 2.13151 A6 2.12277 0.00001 0.00002 -0.00010 -0.00008 2.12268 A7 2.16528 -0.00011 -0.00004 -0.00043 -0.00048 2.16481 A8 2.06244 0.00011 0.00003 0.00048 0.00051 2.06294 A9 2.05486 0.00000 0.00001 -0.00005 -0.00004 2.05483 A10 2.16473 -0.00001 -0.00001 0.00002 0.00001 2.16474 A11 2.10427 0.00001 -0.00002 0.00008 0.00006 2.10433 A12 2.01380 0.00000 0.00002 -0.00009 -0.00006 2.01373 A13 2.06734 0.00000 0.00000 0.00002 0.00002 2.06736 A14 2.10034 0.00002 0.00000 0.00013 0.00013 2.10047 A15 2.11550 -0.00002 0.00000 -0.00015 -0.00015 2.11535 A16 2.15848 -0.00001 0.00000 -0.00005 -0.00005 2.15843 A17 2.10134 0.00001 0.00000 0.00009 0.00008 2.10142 A18 2.02335 0.00000 0.00000 -0.00003 -0.00003 2.02332 A19 2.04480 0.00001 0.00000 0.00004 0.00004 2.04484 A20 2.07568 0.00000 -0.00001 0.00003 0.00002 2.07570 A21 2.07417 0.00001 0.00002 0.00007 0.00008 2.07425 A22 2.13333 -0.00001 -0.00001 -0.00010 -0.00010 2.13323 D1 -3.01352 -0.00010 -0.00022 -0.00024 -0.00046 -3.01398 D2 0.14728 0.00011 0.00009 -0.00076 -0.00068 0.14661 D3 -0.39203 -0.00009 -0.00001 0.00257 0.00255 -0.38947 D4 2.76877 0.00013 0.00029 0.00204 0.00234 2.77111 D5 -0.34907 0.00040 0.00000 0.00000 0.00000 -0.34907 D6 2.83073 0.00026 -0.00011 0.00030 0.00020 2.83093 D7 2.77342 0.00018 -0.00030 0.00052 0.00022 2.77364 D8 -0.32997 0.00004 -0.00041 0.00083 0.00041 -0.32955 D9 -3.13229 -0.00008 -0.00003 0.00011 0.00008 -3.13221 D10 -0.02217 -0.00007 -0.00002 0.00041 0.00038 -0.02179 D11 -0.02875 0.00006 0.00008 -0.00018 -0.00010 -0.02885 D12 3.08137 0.00007 0.00008 0.00012 0.00020 3.08157 D13 3.13565 0.00007 0.00005 -0.00009 -0.00004 3.13560 D14 -0.00336 0.00007 0.00006 -0.00036 -0.00030 -0.00366 D15 0.02981 -0.00006 -0.00005 0.00020 0.00015 0.02996 D16 -3.10920 -0.00005 -0.00004 -0.00007 -0.00010 -3.10930 D17 0.00599 -0.00003 -0.00004 0.00008 0.00004 0.00603 D18 -3.10561 -0.00003 -0.00005 -0.00020 -0.00025 -3.10586 D19 -0.01338 0.00002 0.00003 0.00004 0.00007 -0.01331 D20 3.13554 0.00000 0.00001 0.00014 0.00014 3.13569 D21 3.12591 0.00002 0.00002 -0.00003 0.00000 3.12591 D22 -0.00835 0.00001 0.00000 0.00007 0.00007 -0.00828 D23 -0.01050 0.00002 0.00001 -0.00014 -0.00014 -0.01063 D24 3.12842 0.00002 -0.00001 0.00014 0.00013 3.12854 D25 3.13342 0.00002 0.00001 -0.00007 -0.00006 3.13336 D26 -0.01085 0.00001 -0.00001 0.00021 0.00020 -0.01065 D27 0.01573 -0.00001 -0.00001 -0.00001 -0.00002 0.01571 D28 -3.13289 0.00000 0.00001 -0.00010 -0.00009 -3.13298 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002947 0.001800 NO RMS Displacement 0.000676 0.001200 YES Predicted change in Energy=-1.348529D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.410240 0.642095 0.532927 2 6 0 0.377125 -0.418915 0.907335 3 6 0 1.466966 -0.120579 1.896722 4 6 0 1.978168 1.161434 2.137330 5 6 0 3.055587 -0.933278 3.505542 6 6 0 3.470876 0.389053 3.683500 7 7 0 2.955806 1.425588 3.010967 8 6 0 2.040630 -1.191340 2.591426 9 1 0 1.679096 -2.195969 2.396317 10 1 0 -1.210174 0.412306 -0.041854 11 1 0 -0.491905 1.459274 1.120128 12 8 0 0.217108 -1.542453 0.447985 13 1 0 1.604352 2.020228 1.581282 14 1 0 4.259449 0.627887 4.395219 15 1 0 3.521333 -1.735332 4.070262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.373269 0.000000 3 C 2.442440 1.501880 0.000000 4 C 2.923750 2.563928 1.400991 0.000000 5 C 4.830134 3.766882 2.402602 2.724088 0.000000 6 C 5.005318 4.234525 2.732756 2.283724 1.397389 7 N 4.252625 3.804873 2.418433 1.337459 2.412221 8 C 3.688586 2.489990 1.399369 2.397008 1.390087 9 H 3.986496 2.658969 2.145190 3.380631 2.172439 10 H 1.011469 2.027661 3.348003 3.933899 5.708882 11 H 1.009583 2.080407 2.633669 2.687874 4.898898 12 O 2.274429 1.224314 2.383844 3.642283 4.216244 13 H 2.656480 2.812421 2.168278 1.089245 3.812093 14 H 6.059992 5.322929 3.821080 3.253764 2.162880 15 H 5.798463 4.650065 3.398843 3.809047 1.085873 6 7 8 9 10 6 C 0.000000 7 N 1.338657 0.000000 8 C 2.394968 2.803903 0.000000 9 H 3.398478 3.888889 1.085382 0.000000 10 H 5.982561 5.263255 4.480354 4.593001 0.000000 11 H 4.839410 3.932318 3.950216 4.438773 1.721121 12 O 4.978583 4.783160 2.835992 2.522001 2.469445 13 H 3.250225 2.055243 3.394833 4.294902 3.625127 14 H 1.088776 2.062029 3.389162 4.316016 7.046338 15 H 2.159895 3.381323 2.162260 2.531425 6.626387 11 12 13 14 15 11 H 0.000000 12 O 3.156714 0.000000 13 H 2.218474 3.987669 0.000000 14 H 5.830334 6.052401 4.111738 0.000000 15 H 5.917338 4.906730 4.896332 2.497042 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8789188 1.2272737 0.9453425 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.2161264430 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.67D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.000438 -0.000284 0.000223 Rot= 1.000000 -0.000018 -0.000021 -0.000033 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986794565 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000233723 0.000058579 -0.000282414 2 6 -0.000467622 -0.000078007 0.000541629 3 6 0.000506538 -0.000036878 -0.000533796 4 6 -0.000266468 0.000046905 0.000282969 5 6 0.000003513 0.000008182 0.000005596 6 6 -0.000003752 0.000005641 -0.000001818 7 7 -0.000003419 0.000003660 -0.000000335 8 6 -0.000004572 -0.000003431 -0.000006148 9 1 0.000006100 0.000000169 -0.000000075 10 1 -0.000001314 -0.000005287 0.000005147 11 1 -0.000002889 -0.000008078 -0.000004019 12 8 0.000001848 -0.000002663 -0.000011091 13 1 -0.000000331 0.000004333 0.000003977 14 1 -0.000002659 0.000005172 0.000001853 15 1 0.000001303 0.000001704 -0.000001474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541629 RMS 0.000173381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000388151 RMS 0.000071482 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 69 out of 73 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= -1.25D-07 DEPred=-1.35D-07 R= 9.25D-01 Trust test= 9.25D-01 RLast= 3.86D-03 DXMaxT set to 4.08D-01 ITU= 0 1 0 Eigenvalues --- 0.00626 0.01490 0.01703 0.01792 0.01882 Eigenvalues --- 0.02422 0.02766 0.03028 0.03512 0.03729 Eigenvalues --- 0.03985 0.11344 0.11926 0.12240 0.13607 Eigenvalues --- 0.13966 0.15665 0.18602 0.20831 0.22605 Eigenvalues --- 0.23245 0.24371 0.25925 0.29853 0.34558 Eigenvalues --- 0.35073 0.35238 0.35418 0.35550 0.42807 Eigenvalues --- 0.44502 0.45568 0.46387 0.47604 0.50246 Eigenvalues --- 0.52447 0.58573 0.892211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.37093974D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93045 0.06955 Iteration 1 RMS(Cart)= 0.00010628 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59510 -0.00001 0.00002 -0.00004 -0.00001 2.59509 R2 1.91140 0.00000 0.00000 -0.00001 0.00000 1.91140 R3 1.90784 0.00000 0.00001 -0.00001 0.00000 1.90783 R4 2.83814 0.00001 -0.00001 0.00003 0.00003 2.83817 R5 2.31362 0.00000 0.00000 0.00000 0.00000 2.31362 R6 2.64749 0.00000 0.00000 -0.00001 -0.00001 2.64748 R7 2.64442 0.00000 0.00000 0.00000 0.00000 2.64442 R8 2.52743 0.00000 0.00000 0.00000 0.00000 2.52743 R9 2.05837 0.00000 0.00000 0.00001 0.00000 2.05838 R10 2.64068 0.00000 0.00000 -0.00001 0.00000 2.64068 R11 2.62688 0.00000 0.00000 0.00001 0.00000 2.62689 R12 2.05200 0.00000 0.00000 0.00000 0.00000 2.05200 R13 2.52969 0.00000 0.00000 0.00000 -0.00001 2.52969 R14 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R15 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 A1 2.01845 0.00000 -0.00005 0.00002 -0.00003 2.01842 A2 2.10968 0.00000 -0.00003 0.00000 -0.00003 2.10965 A3 2.03805 0.00000 -0.00002 -0.00002 -0.00004 2.03800 A4 2.02883 0.00001 0.00000 0.00000 0.00000 2.02883 A5 2.13151 -0.00002 -0.00001 -0.00002 -0.00003 2.13148 A6 2.12268 0.00001 0.00001 0.00002 0.00003 2.12271 A7 2.16481 0.00002 0.00003 0.00006 0.00009 2.16490 A8 2.06294 -0.00002 -0.00004 -0.00005 -0.00008 2.06286 A9 2.05483 0.00000 0.00000 -0.00001 0.00000 2.05482 A10 2.16474 0.00000 0.00000 0.00000 0.00000 2.16474 A11 2.10433 0.00001 0.00000 0.00004 0.00004 2.10437 A12 2.01373 -0.00001 0.00000 -0.00004 -0.00004 2.01369 A13 2.06736 0.00000 0.00000 0.00000 0.00000 2.06736 A14 2.10047 0.00000 -0.00001 0.00003 0.00002 2.10050 A15 2.11535 0.00000 0.00001 -0.00003 -0.00002 2.11533 A16 2.15843 0.00000 0.00000 -0.00001 0.00000 2.15842 A17 2.10142 0.00000 -0.00001 0.00001 0.00000 2.10142 A18 2.02332 0.00000 0.00000 0.00000 0.00000 2.02332 A19 2.04484 0.00000 0.00000 0.00001 0.00001 2.04485 A20 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 A21 2.07425 0.00000 -0.00001 0.00002 0.00001 2.07426 A22 2.13323 0.00000 0.00001 -0.00002 -0.00001 2.13322 D1 -3.01398 -0.00010 0.00003 0.00021 0.00024 -3.01374 D2 0.14661 0.00011 0.00005 0.00022 0.00027 0.14687 D3 -0.38947 -0.00011 -0.00018 0.00020 0.00002 -0.38945 D4 2.77111 0.00011 -0.00016 0.00021 0.00005 2.77116 D5 -0.34907 0.00039 0.00000 0.00000 0.00000 -0.34907 D6 2.83093 0.00025 -0.00001 -0.00008 -0.00009 2.83083 D7 2.77364 0.00017 -0.00002 -0.00001 -0.00003 2.77361 D8 -0.32955 0.00003 -0.00003 -0.00009 -0.00012 -0.32967 D9 -3.13221 -0.00007 -0.00001 -0.00005 -0.00006 -3.13227 D10 -0.02179 -0.00008 -0.00003 -0.00002 -0.00005 -0.02184 D11 -0.02885 0.00007 0.00001 0.00003 0.00003 -0.02882 D12 3.08157 0.00006 -0.00001 0.00006 0.00004 3.08162 D13 3.13560 0.00007 0.00000 0.00009 0.00009 3.13569 D14 -0.00366 0.00008 0.00002 0.00005 0.00007 -0.00358 D15 0.02996 -0.00006 -0.00001 0.00001 0.00000 0.02996 D16 -3.10930 -0.00005 0.00001 -0.00002 -0.00002 -3.10932 D17 0.00603 -0.00003 0.00000 -0.00003 -0.00003 0.00599 D18 -3.10586 -0.00002 0.00002 -0.00006 -0.00005 -3.10591 D19 -0.01331 0.00002 -0.00001 0.00003 0.00003 -0.01328 D20 3.13569 0.00000 -0.00001 0.00003 0.00002 3.13570 D21 3.12591 0.00002 0.00000 0.00001 0.00001 3.12592 D22 -0.00828 0.00000 0.00000 0.00000 0.00000 -0.00829 D23 -0.01063 0.00002 0.00001 -0.00003 -0.00003 -0.01066 D24 3.12854 0.00001 -0.00001 0.00000 -0.00001 3.12853 D25 3.13336 0.00002 0.00000 -0.00001 -0.00001 3.13335 D26 -0.01065 0.00001 -0.00001 0.00002 0.00001 -0.01065 D27 0.01571 -0.00001 0.00000 0.00000 0.00000 0.01571 D28 -3.13298 0.00000 0.00001 0.00001 0.00001 -3.13297 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000369 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-4.860589D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3733 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0115 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0096 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5019 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2243 -DE/DX = 0.0 ! ! R6 R(3,4) 1.401 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3994 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3375 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0892 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3974 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3901 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3387 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0854 -DE/DX = 0.0 ! ! A1 A(2,1,10) 115.6484 -DE/DX = 0.0 ! ! A2 A(2,1,11) 120.8757 -DE/DX = 0.0 ! ! A3 A(10,1,11) 116.7714 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.2434 -DE/DX = 0.0 ! ! A5 A(1,2,12) 122.1266 -DE/DX = 0.0 ! ! A6 A(3,2,12) 121.6208 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.0343 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.1979 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.7329 -DE/DX = 0.0 ! ! A10 A(3,4,7) 124.0305 -DE/DX = 0.0 ! ! A11 A(3,4,13) 120.5691 -DE/DX = 0.0 ! ! A12 A(7,4,13) 115.3784 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.4511 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.3482 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.2006 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.6688 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.4026 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.9274 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.1608 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.9289 -DE/DX = 0.0 ! ! A21 A(3,8,9) 118.8459 -DE/DX = 0.0 ! ! A22 A(5,8,9) 122.2251 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -172.6882 -DE/DX = -0.0001 ! ! D2 D(10,1,2,12) 8.3999 -DE/DX = 0.0001 ! ! D3 D(11,1,2,3) -22.3152 -DE/DX = -0.0001 ! ! D4 D(11,1,2,12) 158.7729 -DE/DX = 0.0001 ! ! D5 D(1,2,3,4) -20.0001 -DE/DX = 0.0004 ! ! D6 D(1,2,3,8) 162.2001 -DE/DX = 0.0002 ! ! D7 D(12,2,3,4) 158.9179 -DE/DX = 0.0002 ! ! D8 D(12,2,3,8) -18.882 -DE/DX = 0.0 ! ! D9 D(2,3,4,7) -179.4625 -DE/DX = -0.0001 ! ! D10 D(2,3,4,13) -1.2483 -DE/DX = -0.0001 ! ! D11 D(8,3,4,7) -1.6532 -DE/DX = 0.0001 ! ! D12 D(8,3,4,13) 176.561 -DE/DX = 0.0001 ! ! D13 D(2,3,8,5) 179.6567 -DE/DX = 0.0001 ! ! D14 D(2,3,8,9) -0.2096 -DE/DX = 0.0001 ! ! D15 D(4,3,8,5) 1.7166 -DE/DX = -0.0001 ! ! D16 D(4,3,8,9) -178.1497 -DE/DX = -0.0001 ! ! D17 D(3,4,7,6) 0.3453 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) -177.9528 -DE/DX = 0.0 ! ! D19 D(8,5,6,7) -0.7625 -DE/DX = 0.0 ! ! D20 D(8,5,6,14) 179.6615 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) 179.1014 -DE/DX = 0.0 ! ! D22 D(15,5,6,14) -0.4746 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) -0.6093 -DE/DX = 0.0 ! ! D24 D(6,5,8,9) 179.2522 -DE/DX = 0.0 ! ! D25 D(15,5,8,3) 179.528 -DE/DX = 0.0 ! ! D26 D(15,5,8,9) -0.6104 -DE/DX = 0.0 ! ! D27 D(5,6,7,4) 0.9 -DE/DX = 0.0 ! ! D28 D(14,6,7,4) -179.5066 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01282939 RMS(Int)= 0.00798581 Iteration 2 RMS(Cart)= 0.00019349 RMS(Int)= 0.00798508 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00798508 Iteration 1 RMS(Cart)= 0.00697069 RMS(Int)= 0.00434496 Iteration 2 RMS(Cart)= 0.00379168 RMS(Int)= 0.00485345 Iteration 3 RMS(Cart)= 0.00206262 RMS(Int)= 0.00548064 Iteration 4 RMS(Cart)= 0.00112203 RMS(Int)= 0.00589316 Iteration 5 RMS(Cart)= 0.00061035 RMS(Int)= 0.00613407 Iteration 6 RMS(Cart)= 0.00033201 RMS(Int)= 0.00626938 Iteration 7 RMS(Cart)= 0.00018060 RMS(Int)= 0.00634416 Iteration 8 RMS(Cart)= 0.00009824 RMS(Int)= 0.00638516 Iteration 9 RMS(Cart)= 0.00005344 RMS(Int)= 0.00640757 Iteration 10 RMS(Cart)= 0.00002907 RMS(Int)= 0.00641978 Iteration 11 RMS(Cart)= 0.00001581 RMS(Int)= 0.00642643 Iteration 12 RMS(Cart)= 0.00000860 RMS(Int)= 0.00643006 Iteration 13 RMS(Cart)= 0.00000468 RMS(Int)= 0.00643203 Iteration 14 RMS(Cart)= 0.00000254 RMS(Int)= 0.00643310 Iteration 15 RMS(Cart)= 0.00000138 RMS(Int)= 0.00643368 Iteration 16 RMS(Cart)= 0.00000075 RMS(Int)= 0.00643400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.391638 0.646185 0.514827 2 6 0 0.356520 -0.427409 0.931733 3 6 0 1.464507 -0.127520 1.900332 4 6 0 1.958410 1.158917 2.153007 5 6 0 3.067061 -0.935042 3.497665 6 6 0 3.471658 0.389938 3.680850 7 7 0 2.939894 1.426451 3.021295 8 6 0 2.048054 -1.196719 2.589095 9 1 0 1.692080 -2.203051 2.392547 10 1 0 -1.192208 0.424235 -0.062149 11 1 0 -0.453298 1.483714 1.075302 12 8 0 0.179767 -1.553951 0.486032 13 1 0 1.567536 2.018865 1.610600 14 1 0 4.262754 0.631541 4.388827 15 1 0 3.543078 -1.736154 4.055125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.373374 0.000000 3 C 2.442032 1.501917 0.000000 4 C 2.910198 2.563980 1.400965 0.000000 5 C 4.833239 3.766793 2.402445 2.724313 0.000000 6 C 5.001441 4.234357 2.732519 2.283758 1.397436 7 N 4.241497 3.804850 2.418294 1.337464 2.412416 8 C 3.694723 2.489975 1.399324 2.397338 1.390089 9 H 3.998232 2.659060 2.145203 3.380997 2.172488 10 H 1.011472 2.027722 3.348716 3.920850 5.715005 11 H 1.009648 2.080579 2.637181 2.661443 4.910311 12 O 2.273309 1.224332 2.384430 3.647195 4.217753 13 H 2.631222 2.812770 2.168301 1.089265 3.812501 14 H 6.055695 5.322737 3.820859 3.253770 2.162876 15 H 5.804415 4.650005 3.398719 3.809286 1.085879 6 7 8 9 10 6 C 0.000000 7 N 1.338711 0.000000 8 C 2.395006 2.804139 0.000000 9 H 3.398560 3.889171 1.085382 0.000000 10 H 5.980205 5.252269 4.489531 4.609478 0.000000 11 H 4.836373 3.912022 3.966491 4.464305 1.721127 12 O 4.982179 4.788387 2.835663 2.518575 2.469016 13 H 3.250388 2.055330 3.395339 4.295524 3.599599 14 H 1.088777 2.062034 3.389168 4.316064 7.043491 15 H 2.159964 3.381524 2.162251 2.531472 6.636427 11 12 13 14 15 11 H 0.000000 12 O 3.158389 0.000000 13 H 2.157938 3.994442 0.000000 14 H 5.826387 6.056315 4.111863 0.000000 15 H 5.934468 4.907492 4.896799 2.497051 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8787681 1.2300827 0.9436965 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.2661867535 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 off. 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-13362/138611/Gau-16077.chk" B after Tr= -0.020578 -0.012281 0.018711 Rot= 0.999997 0.001685 -0.001319 0.000940 Ang= 0.27 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986698372 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000978079 -0.000205862 0.001037914 2 6 0.003741361 0.001305376 -0.004837188 3 6 -0.002190328 -0.000170913 0.002309886 4 6 0.000549281 -0.000288621 0.000002552 5 6 0.000159269 0.000055042 -0.000107764 6 6 -0.000069093 -0.000082216 0.000090920 7 7 -0.000199081 0.000080613 -0.000127403 8 6 0.000459475 0.000023704 -0.000419035 9 1 -0.000085475 0.000036256 -0.000005074 10 1 -0.000072293 -0.000015755 0.000104821 11 1 -0.000467840 -0.000207114 -0.000053630 12 8 -0.001299186 -0.000644174 0.001901679 13 1 0.000436858 0.000087059 0.000120724 14 1 0.000016439 0.000008185 -0.000032819 15 1 -0.000001308 0.000018419 0.000014418 ------------------------------------------------------------------- Cartesian Forces: Max 0.004837188 RMS 0.001139758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001422392 RMS 0.000515609 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 70 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00626 0.01491 0.01703 0.01792 0.01882 Eigenvalues --- 0.02422 0.02766 0.03028 0.03513 0.03731 Eigenvalues --- 0.03984 0.11341 0.11927 0.12238 0.13607 Eigenvalues --- 0.13964 0.15665 0.18597 0.20828 0.22592 Eigenvalues --- 0.23218 0.24376 0.25920 0.29853 0.34550 Eigenvalues --- 0.35072 0.35235 0.35417 0.35545 0.42802 Eigenvalues --- 0.44503 0.45563 0.46386 0.47604 0.50247 Eigenvalues --- 0.52454 0.58573 0.892221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.30285414D-04 EMin= 6.25982102D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01365338 RMS(Int)= 0.00019681 Iteration 2 RMS(Cart)= 0.00025902 RMS(Int)= 0.00005274 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005274 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59530 0.00017 0.00000 0.00037 0.00037 2.59567 R2 1.91140 0.00000 0.00000 0.00015 0.00015 1.91155 R3 1.90796 -0.00017 0.00000 -0.00011 -0.00011 1.90785 R4 2.83821 0.00046 0.00000 0.00047 0.00047 2.83868 R5 2.31365 0.00009 0.00000 0.00034 0.00034 2.31399 R6 2.64744 0.00027 0.00000 0.00025 0.00025 2.64769 R7 2.64434 0.00001 0.00000 0.00030 0.00030 2.64464 R8 2.52744 -0.00018 0.00000 -0.00031 -0.00031 2.52713 R9 2.05841 -0.00015 0.00000 -0.00008 -0.00008 2.05834 R10 2.64077 -0.00019 0.00000 -0.00033 -0.00033 2.64044 R11 2.62689 0.00002 0.00000 -0.00013 -0.00013 2.62676 R12 2.05201 -0.00001 0.00000 -0.00002 -0.00002 2.05199 R13 2.52980 -0.00007 0.00000 0.00005 0.00005 2.52985 R14 2.05749 -0.00001 0.00000 -0.00001 -0.00001 2.05748 R15 2.05107 0.00000 0.00000 -0.00014 -0.00014 2.05094 A1 2.01839 -0.00019 0.00000 -0.00433 -0.00436 2.01403 A2 2.10972 0.00026 0.00000 0.00012 0.00008 2.10980 A3 2.03795 -0.00021 0.00000 -0.00336 -0.00340 2.03455 A4 2.02813 0.00140 0.00000 0.00537 0.00513 2.03327 A5 2.12955 -0.00028 0.00000 -0.00033 -0.00056 2.12899 A6 2.12351 -0.00098 0.00000 -0.00267 -0.00290 2.12060 A7 2.16487 0.00118 0.00000 0.00491 0.00487 2.16974 A8 2.06293 -0.00078 0.00000 -0.00351 -0.00354 2.05939 A9 2.05536 -0.00041 0.00000 -0.00148 -0.00151 2.05386 A10 2.16455 0.00016 0.00000 0.00075 0.00075 2.16530 A11 2.10437 0.00032 0.00000 0.00220 0.00220 2.10657 A12 2.01384 -0.00048 0.00000 -0.00294 -0.00294 2.01090 A13 2.06735 0.00000 0.00000 -0.00014 -0.00014 2.06722 A14 2.10051 -0.00001 0.00000 -0.00005 -0.00005 2.10046 A15 2.11532 0.00002 0.00000 0.00019 0.00019 2.11551 A16 2.15859 -0.00008 0.00000 -0.00036 -0.00036 2.15823 A17 2.10134 0.00005 0.00000 0.00036 0.00036 2.10170 A18 2.02325 0.00003 0.00000 -0.00001 -0.00001 2.02324 A19 2.04482 0.00009 0.00000 0.00014 0.00013 2.04495 A20 2.07553 0.00024 0.00000 0.00098 0.00098 2.07651 A21 2.07434 -0.00020 0.00000 -0.00193 -0.00194 2.07240 A22 2.13331 -0.00004 0.00000 0.00096 0.00096 2.13427 D1 -3.03763 0.00119 0.00000 0.02502 0.02503 -3.01261 D2 0.17078 -0.00106 0.00000 -0.01456 -0.01459 0.15619 D3 -0.41338 0.00082 0.00000 0.00854 0.00856 -0.40482 D4 2.79503 -0.00142 0.00000 -0.03104 -0.03105 2.76398 D5 -0.26180 -0.00138 0.00000 0.00000 0.00000 -0.26180 D6 2.88693 -0.00092 0.00000 0.01455 0.01457 2.90150 D7 2.81322 0.00088 0.00000 0.03953 0.03951 2.85273 D8 -0.32123 0.00134 0.00000 0.05408 0.05407 -0.26716 D9 3.13461 0.00024 0.00000 0.00511 0.00514 3.13975 D10 -0.03958 0.00014 0.00000 0.00507 0.00509 -0.03449 D11 -0.01410 -0.00022 0.00000 -0.00939 -0.00939 -0.02349 D12 3.09490 -0.00032 0.00000 -0.00943 -0.00944 3.08546 D13 -3.13212 -0.00025 0.00000 -0.00712 -0.00708 -3.13921 D14 0.01376 -0.00028 0.00000 -0.00932 -0.00929 0.00447 D15 0.01616 0.00017 0.00000 0.00648 0.00647 0.02263 D16 -3.12115 0.00014 0.00000 0.00427 0.00426 -3.11688 D17 -0.00007 0.00011 0.00000 0.00560 0.00560 0.00554 D18 -3.11059 0.00019 0.00000 0.00555 0.00557 -3.10503 D19 -0.00971 -0.00010 0.00000 -0.00342 -0.00342 -0.01313 D20 3.13522 0.00000 0.00000 -0.00068 -0.00069 3.13454 D21 3.13093 -0.00008 0.00000 -0.00282 -0.00282 3.12810 D22 -0.00733 0.00003 0.00000 -0.00009 -0.00009 -0.00741 D23 -0.00524 -0.00002 0.00000 -0.00061 -0.00060 -0.00584 D24 3.13192 0.00000 0.00000 0.00167 0.00168 3.13360 D25 3.13732 -0.00005 0.00000 -0.00121 -0.00121 3.13611 D26 -0.00871 -0.00002 0.00000 0.00107 0.00107 -0.00764 D27 0.01233 0.00006 0.00000 0.00101 0.00101 0.01334 D28 -3.13247 -0.00004 0.00000 -0.00161 -0.00161 -3.13408 Item Value Threshold Converged? Maximum Force 0.001511 0.000450 NO RMS Force 0.000452 0.000300 NO Maximum Displacement 0.061437 0.001800 NO RMS Displacement 0.013590 0.001200 NO Predicted change in Energy=-1.160093D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.389456 0.644445 0.500180 2 6 0 0.359972 -0.423831 0.928947 3 6 0 1.461978 -0.121183 1.903875 4 6 0 1.958782 1.163480 2.160589 5 6 0 3.069952 -0.936460 3.492962 6 6 0 3.471691 0.387893 3.685387 7 7 0 2.938873 1.427367 3.031310 8 6 0 2.050277 -1.193550 2.583939 9 1 0 1.694545 -2.198579 2.380786 10 1 0 -1.197053 0.410033 -0.062022 11 1 0 -0.452427 1.487853 1.051517 12 8 0 0.163075 -1.560592 0.518543 13 1 0 1.572920 2.027083 1.620488 14 1 0 4.262771 0.626517 4.394386 15 1 0 3.548278 -1.740478 4.044202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.373570 0.000000 3 C 2.446294 1.502165 0.000000 4 C 2.922427 2.567624 1.401098 0.000000 5 C 4.839783 3.765761 2.403217 2.723905 0.000000 6 C 5.011968 4.235524 2.733476 2.283733 1.397259 7 N 4.254099 3.807571 2.418747 1.337299 2.412049 8 C 3.697644 2.487690 1.399484 2.396495 1.390020 9 H 3.995312 2.653046 2.144086 3.379607 2.172930 10 H 1.011550 2.025259 3.349237 3.932808 5.714743 11 H 1.009592 2.080757 2.642056 2.673797 4.923931 12 O 2.273283 1.224510 2.382895 3.652594 4.205549 13 H 2.649094 2.820719 2.169715 1.089224 3.811804 14 H 6.066991 5.323940 3.821798 3.253697 2.162933 15 H 5.809793 4.647975 3.399377 3.808867 1.085867 6 7 8 9 10 6 C 0.000000 7 N 1.338738 0.000000 8 C 2.394696 2.803382 0.000000 9 H 3.398540 3.888318 1.085310 0.000000 10 H 5.986714 5.263987 4.485281 4.597119 0.000000 11 H 4.852411 3.927360 3.975144 4.468359 1.719340 12 O 4.977192 4.790298 2.821721 2.494068 2.463812 13 H 3.249013 2.053267 3.395378 4.295238 3.621939 14 H 1.088773 2.062048 3.389025 4.316426 7.050965 15 H 2.159763 3.381208 2.162291 2.532417 6.633546 11 12 13 14 15 11 H 0.000000 12 O 3.155301 0.000000 13 H 2.171757 4.009159 0.000000 14 H 5.843780 6.050876 4.109914 0.000000 15 H 5.948439 4.891035 4.896013 2.497157 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8814710 1.2298524 0.9422639 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.2201440276 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 off. 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 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.004725 -0.003853 0.008123 Rot= 0.999999 0.001288 -0.000343 0.000906 Ang= 0.18 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986812652 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000069696 -0.000112600 0.000145132 2 6 0.000178159 0.000011990 -0.000298189 3 6 -0.000200730 0.000077398 0.000338870 4 6 0.000122908 -0.000070956 -0.000178960 5 6 0.000011583 0.000046528 0.000033705 6 6 -0.000006198 -0.000001537 0.000008137 7 7 -0.000009034 -0.000005057 -0.000005383 8 6 0.000001239 -0.000005699 -0.000038936 9 1 0.000016320 -0.000000387 0.000022261 10 1 -0.000017658 0.000002023 0.000029107 11 1 0.000026011 -0.000004224 -0.000018980 12 8 -0.000025068 0.000038902 -0.000050705 13 1 -0.000017716 0.000030659 0.000028598 14 1 -0.000005021 0.000006091 -0.000003579 15 1 -0.000005099 -0.000013132 -0.000011077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338870 RMS 0.000092865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178357 RMS 0.000042298 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 70 out of 73 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= -1.14D-04 DEPred=-1.16D-04 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 8.50D-02 DXNew= 6.8567D-01 2.5485D-01 Trust test= 9.85D-01 RLast= 8.50D-02 DXMaxT set to 4.08D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00627 0.01497 0.01703 0.01781 0.01887 Eigenvalues --- 0.02426 0.02764 0.03033 0.03500 0.03720 Eigenvalues --- 0.04004 0.11343 0.11928 0.12239 0.13594 Eigenvalues --- 0.13967 0.15665 0.18600 0.20838 0.22618 Eigenvalues --- 0.23383 0.24377 0.25938 0.29876 0.34534 Eigenvalues --- 0.35067 0.35232 0.35418 0.35542 0.42798 Eigenvalues --- 0.44500 0.45590 0.46390 0.47635 0.50249 Eigenvalues --- 0.52449 0.58571 0.892211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.37370239D-07 EMin= 6.27056475D-03 Quartic linear search produced a step of -0.00541. Iteration 1 RMS(Cart)= 0.00076417 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59567 -0.00010 0.00000 -0.00028 -0.00028 2.59539 R2 1.91155 0.00000 0.00000 -0.00003 -0.00003 1.91152 R3 1.90785 -0.00001 0.00000 -0.00006 -0.00006 1.90779 R4 2.83868 0.00007 0.00000 0.00031 0.00031 2.83899 R5 2.31399 -0.00002 0.00000 -0.00004 -0.00005 2.31394 R6 2.64769 -0.00002 0.00000 -0.00007 -0.00007 2.64762 R7 2.64464 0.00000 0.00000 -0.00003 -0.00003 2.64461 R8 2.52713 -0.00001 0.00000 -0.00001 -0.00001 2.52712 R9 2.05834 0.00002 0.00000 0.00005 0.00005 2.05838 R10 2.64044 -0.00002 0.00000 -0.00007 -0.00006 2.64037 R11 2.62676 0.00001 0.00000 0.00005 0.00005 2.62681 R12 2.05199 0.00000 0.00000 0.00001 0.00001 2.05200 R13 2.52985 -0.00001 0.00000 -0.00001 -0.00001 2.52984 R14 2.05748 0.00000 0.00000 -0.00002 -0.00002 2.05747 R15 2.05094 -0.00001 0.00000 -0.00001 -0.00001 2.05093 A1 2.01403 0.00001 0.00002 0.00038 0.00040 2.01443 A2 2.10980 -0.00001 0.00000 0.00031 0.00030 2.11010 A3 2.03455 0.00000 0.00002 0.00022 0.00024 2.03479 A4 2.03327 -0.00007 -0.00003 -0.00031 -0.00034 2.03293 A5 2.12899 -0.00004 0.00000 -0.00010 -0.00010 2.12889 A6 2.12060 0.00011 0.00002 0.00043 0.00045 2.12105 A7 2.16974 -0.00004 -0.00003 -0.00001 -0.00004 2.16970 A8 2.05939 0.00004 0.00002 0.00007 0.00009 2.05948 A9 2.05386 -0.00001 0.00001 -0.00005 -0.00004 2.05381 A10 2.16530 0.00000 0.00000 0.00002 0.00001 2.16531 A11 2.10657 0.00002 -0.00001 0.00028 0.00027 2.10684 A12 2.01090 -0.00003 0.00002 -0.00028 -0.00026 2.01063 A13 2.06722 0.00000 0.00000 0.00003 0.00003 2.06724 A14 2.10046 0.00002 0.00000 0.00019 0.00019 2.10065 A15 2.11551 -0.00002 0.00000 -0.00022 -0.00022 2.11529 A16 2.15823 -0.00001 0.00000 -0.00008 -0.00008 2.15815 A17 2.10170 0.00001 0.00000 0.00008 0.00008 2.10179 A18 2.02324 0.00000 0.00000 0.00000 0.00000 2.02323 A19 2.04495 0.00001 0.00000 0.00006 0.00006 2.04501 A20 2.07651 0.00000 -0.00001 0.00003 0.00002 2.07653 A21 2.07240 0.00003 0.00001 0.00019 0.00020 2.07261 A22 2.13427 -0.00002 -0.00001 -0.00022 -0.00022 2.13405 D1 -3.01261 0.00008 -0.00014 0.00138 0.00124 -3.01137 D2 0.15619 -0.00002 0.00008 0.00068 0.00076 0.15695 D3 -0.40482 0.00008 -0.00005 0.00322 0.00317 -0.40165 D4 2.76398 -0.00002 0.00017 0.00252 0.00269 2.76667 D5 -0.26180 -0.00018 0.00000 0.00000 0.00000 -0.26180 D6 2.90150 -0.00012 -0.00008 -0.00017 -0.00025 2.90125 D7 2.85273 -0.00008 -0.00021 0.00068 0.00047 2.85320 D8 -0.26716 -0.00002 -0.00029 0.00051 0.00022 -0.26695 D9 3.13975 0.00003 -0.00003 -0.00027 -0.00030 3.13945 D10 -0.03449 0.00005 -0.00003 0.00038 0.00035 -0.03414 D11 -0.02349 -0.00003 0.00005 -0.00009 -0.00004 -0.02353 D12 3.08546 -0.00001 0.00005 0.00056 0.00061 3.08607 D13 -3.13921 -0.00002 0.00004 0.00040 0.00043 -3.13877 D14 0.00447 -0.00004 0.00005 -0.00006 -0.00001 0.00445 D15 0.02263 0.00003 -0.00004 0.00023 0.00020 0.02283 D16 -3.11688 0.00002 -0.00002 -0.00022 -0.00025 -3.11713 D17 0.00554 0.00001 -0.00003 0.00000 -0.00003 0.00551 D18 -3.10503 -0.00001 -0.00003 -0.00063 -0.00066 -3.10568 D19 -0.01313 0.00000 0.00002 0.00020 0.00022 -0.01291 D20 3.13454 0.00000 0.00000 0.00020 0.00021 3.13474 D21 3.12810 -0.00001 0.00002 0.00005 0.00006 3.12817 D22 -0.00741 0.00000 0.00000 0.00005 0.00005 -0.00736 D23 -0.00584 -0.00002 0.00000 -0.00028 -0.00028 -0.00612 D24 3.13360 0.00000 -0.00001 0.00019 0.00018 3.13378 D25 3.13611 -0.00001 0.00001 -0.00013 -0.00012 3.13599 D26 -0.00764 0.00000 -0.00001 0.00035 0.00034 -0.00730 D27 0.01334 0.00001 -0.00001 -0.00005 -0.00006 0.01328 D28 -3.13408 0.00000 0.00001 -0.00006 -0.00005 -3.13413 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.004037 0.001800 NO RMS Displacement 0.000764 0.001200 YES Predicted change in Energy=-2.224355D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.389455 0.644177 0.500467 2 6 0 0.359924 -0.424176 0.928652 3 6 0 1.462103 -0.121421 1.903602 4 6 0 1.958611 1.163294 2.160428 5 6 0 3.069959 -0.936351 3.493022 6 6 0 3.471482 0.388027 3.685480 7 7 0 2.938522 1.427355 3.031295 8 6 0 2.050575 -1.193655 2.583691 9 1 0 1.695086 -2.198815 2.380797 10 1 0 -1.197867 0.410340 -0.060773 11 1 0 -0.450291 1.488489 1.050600 12 8 0 0.162506 -1.560788 0.518156 13 1 0 1.572408 2.027115 1.620870 14 1 0 4.262434 0.626848 4.394540 15 1 0 3.548179 -1.740439 4.044261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.373423 0.000000 3 C 2.446057 1.502327 0.000000 4 C 2.922049 2.567710 1.401061 0.000000 5 C 4.839524 3.765979 2.403240 2.723859 0.000000 6 C 5.011662 4.235749 2.733538 2.283769 1.397225 7 N 4.253691 3.807682 2.418721 1.337296 2.411964 8 C 3.697458 2.487881 1.399466 2.396418 1.390047 9 H 3.995442 2.653436 2.144192 3.379613 2.172817 10 H 1.011533 2.025363 3.349176 3.932433 5.714663 11 H 1.009560 2.080771 2.641340 2.672130 4.923152 12 O 2.273069 1.224486 2.383315 3.652899 4.206308 13 H 2.648911 2.821012 2.169864 1.089248 3.811789 14 H 6.066645 5.324154 3.821849 3.253710 2.162943 15 H 5.809461 4.648068 3.399316 3.808834 1.085871 6 7 8 9 10 6 C 0.000000 7 N 1.338733 0.000000 8 C 2.394709 2.803300 0.000000 9 H 3.398460 3.888237 1.085304 0.000000 10 H 5.986463 5.263546 4.485351 4.597623 0.000000 11 H 4.851176 3.925677 3.974745 4.468588 1.719426 12 O 4.977865 4.790733 2.822415 2.495057 2.463965 13 H 3.248955 2.053114 3.395442 4.295465 3.621644 14 H 1.088764 2.062036 3.389060 4.316342 7.050644 15 H 2.159854 3.381227 2.162187 2.532030 6.633409 11 12 13 14 15 11 H 0.000000 12 O 3.155489 0.000000 13 H 2.169478 4.009594 0.000000 14 H 5.842443 6.051571 4.109773 0.000000 15 H 5.947751 4.891674 4.896014 2.497379 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8817037 1.2297746 0.9422210 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.2192138037 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 off. 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 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.000213 -0.000263 -0.000129 Rot= 1.000000 -0.000014 -0.000003 -0.000031 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986812868 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000114922 -0.000047503 0.000115483 2 6 0.000203212 0.000057890 -0.000243945 3 6 -0.000233418 0.000003210 0.000254564 4 6 0.000123275 -0.000017704 -0.000127324 5 6 0.000005105 0.000005403 0.000003650 6 6 -0.000002441 0.000002769 -0.000000723 7 7 -0.000003121 0.000003059 -0.000003576 8 6 -0.000000575 -0.000002446 -0.000002138 9 1 0.000006827 0.000001329 -0.000003127 10 1 -0.000000651 0.000001759 0.000004335 11 1 -0.000002531 -0.000008184 -0.000003774 12 8 0.000021716 -0.000008977 -0.000000884 13 1 -0.000003306 0.000002035 0.000005204 14 1 -0.000003458 0.000004396 0.000003037 15 1 0.000004288 0.000002964 -0.000000781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254564 RMS 0.000079573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180522 RMS 0.000033922 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 70 out of 73 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= -2.16D-07 DEPred=-2.22D-07 R= 9.71D-01 Trust test= 9.71D-01 RLast= 4.75D-03 DXMaxT set to 4.08D-01 ITU= 0 1 0 Eigenvalues --- 0.00600 0.01485 0.01671 0.01720 0.01882 Eigenvalues --- 0.02410 0.02783 0.03018 0.03543 0.03757 Eigenvalues --- 0.03990 0.11262 0.11932 0.12246 0.13580 Eigenvalues --- 0.13963 0.15669 0.18838 0.20837 0.22693 Eigenvalues --- 0.24249 0.25251 0.26575 0.30392 0.34356 Eigenvalues --- 0.35053 0.35227 0.35427 0.35520 0.42732 Eigenvalues --- 0.44494 0.45716 0.46424 0.47996 0.50163 Eigenvalues --- 0.52429 0.58571 0.892061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.97204 0.02796 Iteration 1 RMS(Cart)= 0.00018614 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59539 -0.00001 0.00001 -0.00007 -0.00007 2.59533 R2 1.91152 0.00000 0.00000 -0.00002 -0.00002 1.91151 R3 1.90779 -0.00001 0.00000 -0.00001 -0.00001 1.90778 R4 2.83899 0.00000 -0.00001 0.00002 0.00001 2.83900 R5 2.31394 0.00000 0.00000 0.00002 0.00002 2.31396 R6 2.64762 0.00001 0.00000 0.00001 0.00001 2.64763 R7 2.64461 0.00000 0.00000 0.00000 0.00000 2.64461 R8 2.52712 0.00000 0.00000 -0.00001 -0.00001 2.52712 R9 2.05838 0.00000 0.00000 0.00000 0.00000 2.05838 R10 2.64037 0.00000 0.00000 -0.00001 -0.00001 2.64036 R11 2.62681 0.00000 0.00000 0.00001 0.00001 2.62682 R12 2.05200 0.00000 0.00000 0.00000 0.00000 2.05200 R13 2.52984 0.00000 0.00000 0.00000 0.00000 2.52984 R14 2.05747 0.00000 0.00000 0.00000 0.00000 2.05747 R15 2.05093 0.00000 0.00000 -0.00001 -0.00001 2.05092 A1 2.01443 0.00001 -0.00001 0.00014 0.00012 2.01455 A2 2.11010 0.00000 -0.00001 0.00004 0.00003 2.11014 A3 2.03479 -0.00001 -0.00001 0.00002 0.00001 2.03479 A4 2.03293 0.00004 0.00001 0.00014 0.00015 2.03308 A5 2.12889 0.00000 0.00000 0.00001 0.00002 2.12890 A6 2.12105 -0.00004 -0.00001 -0.00016 -0.00017 2.12088 A7 2.16970 0.00001 0.00000 0.00003 0.00004 2.16974 A8 2.05948 -0.00001 0.00000 -0.00002 -0.00003 2.05945 A9 2.05381 0.00000 0.00000 -0.00001 -0.00001 2.05380 A10 2.16531 0.00000 0.00000 0.00000 0.00000 2.16531 A11 2.10684 0.00000 -0.00001 0.00004 0.00003 2.10687 A12 2.01063 0.00000 0.00001 -0.00004 -0.00003 2.01060 A13 2.06724 0.00000 0.00000 0.00000 0.00000 2.06724 A14 2.10065 0.00000 -0.00001 0.00002 0.00001 2.10066 A15 2.11529 0.00000 0.00001 -0.00002 -0.00001 2.11528 A16 2.15815 0.00000 0.00000 -0.00001 0.00000 2.15815 A17 2.10179 0.00000 0.00000 0.00000 0.00000 2.10178 A18 2.02323 0.00000 0.00000 0.00001 0.00001 2.02324 A19 2.04501 0.00000 0.00000 0.00001 0.00001 2.04502 A20 2.07653 0.00000 0.00000 0.00001 0.00001 2.07654 A21 2.07261 0.00000 -0.00001 0.00000 0.00000 2.07260 A22 2.13405 0.00000 0.00001 -0.00001 -0.00001 2.13404 D1 -3.01137 0.00005 -0.00003 0.00006 0.00003 -3.01134 D2 0.15695 -0.00004 -0.00002 0.00015 0.00013 0.15708 D3 -0.40165 0.00005 -0.00009 0.00045 0.00036 -0.40129 D4 2.76667 -0.00004 -0.00008 0.00054 0.00046 2.76713 D5 -0.26180 -0.00018 0.00000 0.00000 0.00000 -0.26180 D6 2.90125 -0.00011 0.00001 0.00017 0.00018 2.90142 D7 2.85320 -0.00009 -0.00001 -0.00009 -0.00010 2.85310 D8 -0.26695 -0.00002 -0.00001 0.00009 0.00008 -0.26687 D9 3.13945 0.00004 0.00001 0.00023 0.00023 3.13969 D10 -0.03414 0.00004 -0.00001 0.00025 0.00024 -0.03389 D11 -0.02353 -0.00003 0.00000 0.00006 0.00006 -0.02347 D12 3.08607 -0.00003 -0.00002 0.00008 0.00007 3.08613 D13 -3.13877 -0.00003 -0.00001 -0.00016 -0.00017 -3.13894 D14 0.00445 -0.00004 0.00000 -0.00013 -0.00013 0.00432 D15 0.02283 0.00003 -0.00001 0.00000 0.00000 0.02282 D16 -3.11713 0.00003 0.00001 0.00003 0.00003 -3.11710 D17 0.00551 0.00001 0.00000 -0.00006 -0.00006 0.00545 D18 -3.10568 0.00001 0.00002 -0.00009 -0.00007 -3.10575 D19 -0.01291 -0.00001 -0.00001 0.00005 0.00004 -0.01287 D20 3.13474 0.00000 -0.00001 0.00004 0.00003 3.13478 D21 3.12817 -0.00001 0.00000 0.00000 0.00000 3.12817 D22 -0.00736 0.00000 0.00000 -0.00001 -0.00001 -0.00737 D23 -0.00612 -0.00001 0.00001 -0.00005 -0.00004 -0.00616 D24 3.13378 -0.00001 -0.00001 -0.00008 -0.00008 3.13370 D25 3.13599 -0.00001 0.00000 0.00000 0.00000 3.13599 D26 -0.00730 0.00000 -0.00001 -0.00003 -0.00004 -0.00733 D27 0.01328 0.00001 0.00000 0.00001 0.00001 0.01329 D28 -3.13413 0.00000 0.00000 0.00001 0.00001 -3.13411 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000803 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-1.046793D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3734 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0115 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0096 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5023 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2245 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4011 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3995 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3373 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0892 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3972 -DE/DX = 0.0 ! ! R11 R(5,8) 1.39 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3387 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0888 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0853 -DE/DX = 0.0 ! ! A1 A(2,1,10) 115.4182 -DE/DX = 0.0 ! ! A2 A(2,1,11) 120.9001 -DE/DX = 0.0 ! ! A3 A(10,1,11) 116.5846 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.4785 -DE/DX = 0.0 ! ! A5 A(1,2,12) 121.9762 -DE/DX = 0.0 ! ! A6 A(3,2,12) 121.5271 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.3148 -DE/DX = 0.0 ! ! A8 A(2,3,8) 117.9996 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.6748 -DE/DX = 0.0 ! ! A10 A(3,4,7) 124.0633 -DE/DX = 0.0 ! ! A11 A(3,4,13) 120.7129 -DE/DX = 0.0 ! ! A12 A(7,4,13) 115.2007 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.4443 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.3584 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.1972 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.6529 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.4234 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.9228 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.1705 -DE/DX = 0.0 ! ! A20 A(3,8,5) 118.9765 -DE/DX = 0.0 ! ! A21 A(3,8,9) 118.7516 -DE/DX = 0.0 ! ! A22 A(5,8,9) 122.2718 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -172.5386 -DE/DX = 0.0 ! ! D2 D(10,1,2,12) 8.9928 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -23.0127 -DE/DX = 0.0 ! ! D4 D(11,1,2,12) 158.5187 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -14.9999 -DE/DX = -0.0002 ! ! D6 D(1,2,3,8) 166.2292 -DE/DX = -0.0001 ! ! D7 D(12,2,3,4) 163.4761 -DE/DX = -0.0001 ! ! D8 D(12,2,3,8) -15.2948 -DE/DX = 0.0 ! ! D9 D(2,3,4,7) 179.8772 -DE/DX = 0.0 ! ! D10 D(2,3,4,13) -1.956 -DE/DX = 0.0 ! ! D11 D(8,3,4,7) -1.3482 -DE/DX = 0.0 ! ! D12 D(8,3,4,13) 176.8186 -DE/DX = 0.0 ! ! D13 D(2,3,8,5) -179.8384 -DE/DX = 0.0 ! ! D14 D(2,3,8,9) 0.2553 -DE/DX = 0.0 ! ! D15 D(4,3,8,5) 1.3079 -DE/DX = 0.0 ! ! D16 D(4,3,8,9) -178.5984 -DE/DX = 0.0 ! ! D17 D(3,4,7,6) 0.3157 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) -177.9425 -DE/DX = 0.0 ! ! D19 D(8,5,6,7) -0.7399 -DE/DX = 0.0 ! ! D20 D(8,5,6,14) 179.6076 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) 179.2307 -DE/DX = 0.0 ! ! D22 D(15,5,6,14) -0.4218 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) -0.3506 -DE/DX = 0.0 ! ! D24 D(6,5,8,9) 179.5523 -DE/DX = 0.0 ! ! D25 D(15,5,8,3) 179.6791 -DE/DX = 0.0 ! ! D26 D(15,5,8,9) -0.418 -DE/DX = 0.0 ! ! D27 D(5,6,7,4) 0.7609 -DE/DX = 0.0 ! ! D28 D(14,6,7,4) -179.5723 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01270751 RMS(Int)= 0.00798418 Iteration 2 RMS(Cart)= 0.00019478 RMS(Int)= 0.00798345 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00798345 Iteration 1 RMS(Cart)= 0.00690503 RMS(Int)= 0.00434240 Iteration 2 RMS(Cart)= 0.00375535 RMS(Int)= 0.00485062 Iteration 3 RMS(Cart)= 0.00204223 RMS(Int)= 0.00547717 Iteration 4 RMS(Cart)= 0.00111050 RMS(Int)= 0.00588905 Iteration 5 RMS(Cart)= 0.00060382 RMS(Int)= 0.00612947 Iteration 6 RMS(Cart)= 0.00032831 RMS(Int)= 0.00626444 Iteration 7 RMS(Cart)= 0.00017850 RMS(Int)= 0.00633898 Iteration 8 RMS(Cart)= 0.00009705 RMS(Int)= 0.00637985 Iteration 9 RMS(Cart)= 0.00005277 RMS(Int)= 0.00640216 Iteration 10 RMS(Cart)= 0.00002869 RMS(Int)= 0.00641432 Iteration 11 RMS(Cart)= 0.00001560 RMS(Int)= 0.00642094 Iteration 12 RMS(Cart)= 0.00000848 RMS(Int)= 0.00642454 Iteration 13 RMS(Cart)= 0.00000461 RMS(Int)= 0.00642650 Iteration 14 RMS(Cart)= 0.00000251 RMS(Int)= 0.00642756 Iteration 15 RMS(Cart)= 0.00000136 RMS(Int)= 0.00642814 Iteration 16 RMS(Cart)= 0.00000074 RMS(Int)= 0.00642846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.371516 0.645993 0.481943 2 6 0 0.338996 -0.430645 0.953663 3 6 0 1.459234 -0.126845 1.907519 4 6 0 1.939661 1.161407 2.177053 5 6 0 3.081117 -0.937904 3.484662 6 6 0 3.472978 0.388525 3.682789 7 7 0 2.923873 1.427980 3.042285 8 6 0 2.057240 -1.197887 2.581152 9 1 0 1.706655 -2.204419 2.376550 10 1 0 -1.180399 0.419293 -0.081530 11 1 0 -0.411950 1.509440 1.003632 12 8 0 0.125369 -1.569459 0.557559 13 1 0 1.536870 2.026508 1.651826 14 1 0 4.266841 0.629398 4.387893 15 1 0 3.569208 -1.741386 4.028093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.373498 0.000000 3 C 2.445648 1.502355 0.000000 4 C 2.912145 2.567770 1.401090 0.000000 5 C 4.842078 3.765965 2.403268 2.723944 0.000000 6 C 5.009175 4.235683 2.733560 2.283779 1.397220 7 N 4.245756 3.807679 2.418748 1.337297 2.412018 8 C 3.702084 2.487919 1.399472 2.396536 1.390052 9 H 4.004145 2.653558 2.144182 3.379774 2.172813 10 H 1.011527 2.025484 3.349963 3.922589 5.720160 11 H 1.009621 2.080949 2.644953 2.651060 4.934219 12 O 2.271748 1.224513 2.383846 3.656781 4.207522 13 H 2.629902 2.821336 2.169871 1.089268 3.812050 14 H 6.063915 5.324057 3.821886 3.253708 2.162915 15 H 5.814125 4.648056 3.399347 3.808934 1.085879 6 7 8 9 10 6 C 0.000000 7 N 1.338741 0.000000 8 C 2.394707 2.803368 0.000000 9 H 3.398458 3.888334 1.085301 0.000000 10 H 5.985396 5.255543 4.493046 4.610977 0.000000 11 H 4.850464 3.910302 3.989372 4.490672 1.719450 12 O 4.980688 4.794803 2.822255 2.492463 2.463453 13 H 3.249048 2.053142 3.395755 4.295905 3.601557 14 H 1.088765 2.062027 3.389043 4.316314 7.049277 15 H 2.159865 3.381295 2.162192 2.532014 6.642010 11 12 13 14 15 11 H 0.000000 12 O 3.157105 0.000000 13 H 2.117880 4.015064 0.000000 14 H 5.841129 6.054603 4.109832 0.000000 15 H 5.963627 4.892258 4.896332 2.497351 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8822024 1.2318109 0.9408832 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.2556455612 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 off. 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-13362/138611/Gau-16077.chk" B after Tr= -0.020808 -0.010918 0.019404 Rot= 0.999997 0.001674 -0.001360 0.001016 Ang= 0.27 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986617555 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001284340 -0.000142043 0.001473773 2 6 0.004366606 0.000997773 -0.005721748 3 6 -0.002780521 -0.000041783 0.003218254 4 6 0.000876356 -0.000328834 -0.000472438 5 6 0.000142671 0.000024860 -0.000115518 6 6 -0.000056700 -0.000075949 0.000107194 7 7 -0.000206334 0.000104046 -0.000153037 8 6 0.000415624 -0.000000848 -0.000449403 9 1 -0.000081363 0.000027306 0.000008107 10 1 -0.000084505 -0.000009466 0.000101934 11 1 -0.000435623 -0.000155082 -0.000089939 12 8 -0.001270362 -0.000534094 0.001949231 13 1 0.000383896 0.000110735 0.000166150 14 1 0.000016660 0.000009256 -0.000031172 15 1 -0.000002065 0.000014122 0.000008612 ------------------------------------------------------------------- Cartesian Forces: Max 0.005721748 RMS 0.001353786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001847723 RMS 0.000558755 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 71 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00600 0.01487 0.01671 0.01720 0.01882 Eigenvalues --- 0.02409 0.02783 0.03018 0.03543 0.03759 Eigenvalues --- 0.03991 0.11259 0.11931 0.12244 0.13580 Eigenvalues --- 0.13962 0.15670 0.18824 0.20829 0.22689 Eigenvalues --- 0.24245 0.25227 0.26571 0.30391 0.34342 Eigenvalues --- 0.35052 0.35225 0.35426 0.35517 0.42725 Eigenvalues --- 0.44494 0.45712 0.46424 0.47994 0.50165 Eigenvalues --- 0.52435 0.58571 0.892071000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.30793362D-04 EMin= 6.00491529D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01452083 RMS(Int)= 0.00020393 Iteration 2 RMS(Cart)= 0.00026667 RMS(Int)= 0.00005480 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005480 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59553 0.00019 0.00000 -0.00040 -0.00040 2.59513 R2 1.91151 0.00001 0.00000 0.00002 0.00002 1.91153 R3 1.90791 -0.00016 0.00000 -0.00031 -0.00031 1.90759 R4 2.83904 0.00045 0.00000 0.00097 0.00097 2.84001 R5 2.31399 0.00009 0.00000 0.00034 0.00034 2.31433 R6 2.64768 0.00024 0.00000 0.00008 0.00008 2.64776 R7 2.64462 0.00000 0.00000 0.00020 0.00021 2.64483 R8 2.52712 -0.00019 0.00000 -0.00031 -0.00031 2.52681 R9 2.05842 -0.00014 0.00000 0.00002 0.00002 2.05844 R10 2.64036 -0.00014 0.00000 -0.00030 -0.00030 2.64006 R11 2.62682 0.00000 0.00000 -0.00009 -0.00009 2.62673 R12 2.05201 -0.00001 0.00000 -0.00002 -0.00002 2.05199 R13 2.52985 -0.00003 0.00000 0.00010 0.00009 2.52995 R14 2.05747 -0.00001 0.00000 -0.00002 -0.00002 2.05745 R15 2.05092 0.00000 0.00000 -0.00015 -0.00015 2.05077 A1 2.01452 -0.00019 0.00000 -0.00263 -0.00263 2.01189 A2 2.11021 0.00029 0.00000 0.00217 0.00217 2.11237 A3 2.03474 -0.00022 0.00000 -0.00193 -0.00193 2.03281 A4 2.03228 0.00136 0.00000 0.00524 0.00499 2.03727 A5 2.12664 -0.00017 0.00000 -0.00007 -0.00032 2.12633 A6 2.12178 -0.00103 0.00000 -0.00246 -0.00271 2.11908 A7 2.16972 0.00112 0.00000 0.00497 0.00493 2.17465 A8 2.05949 -0.00079 0.00000 -0.00359 -0.00363 2.05587 A9 2.05394 -0.00032 0.00000 -0.00126 -0.00128 2.05265 A10 2.16532 0.00013 0.00000 0.00066 0.00067 2.16598 A11 2.10678 0.00034 0.00000 0.00274 0.00274 2.10952 A12 2.01065 -0.00047 0.00000 -0.00335 -0.00336 2.00729 A13 2.06724 -0.00001 0.00000 -0.00011 -0.00011 2.06713 A14 2.10066 0.00000 0.00000 0.00018 0.00018 2.10084 A15 2.11528 0.00001 0.00000 -0.00007 -0.00007 2.11521 A16 2.15823 -0.00007 0.00000 -0.00038 -0.00039 2.15784 A17 2.10174 0.00004 0.00000 0.00042 0.00042 2.10216 A18 2.02321 0.00002 0.00000 -0.00004 -0.00004 2.02317 A19 2.04502 0.00007 0.00000 0.00016 0.00015 2.04517 A20 2.07656 0.00020 0.00000 0.00085 0.00086 2.07742 A21 2.07259 -0.00016 0.00000 -0.00159 -0.00159 2.07099 A22 2.13404 -0.00004 0.00000 0.00075 0.00074 2.13478 D1 -3.03521 0.00132 0.00000 0.02474 0.02475 -3.01046 D2 0.18097 -0.00119 0.00000 -0.01588 -0.01589 0.16508 D3 -0.42520 0.00101 0.00000 0.01936 0.01938 -0.40582 D4 2.79099 -0.00150 0.00000 -0.02125 -0.02127 2.76972 D5 -0.17454 -0.00185 0.00000 0.00000 0.00001 -0.17453 D6 2.95749 -0.00121 0.00000 0.01520 0.01521 2.97271 D7 2.89269 0.00069 0.00000 0.04060 0.04058 2.93327 D8 -0.25847 0.00133 0.00000 0.05580 0.05579 -0.20268 D9 3.12330 0.00033 0.00000 0.00597 0.00600 3.12930 D10 -0.05169 0.00028 0.00000 0.00777 0.00780 -0.04389 D11 -0.00876 -0.00030 0.00000 -0.00917 -0.00917 -0.01793 D12 3.09944 -0.00035 0.00000 -0.00737 -0.00737 3.09206 D13 -3.12363 -0.00036 0.00000 -0.00771 -0.00767 -3.13131 D14 0.02161 -0.00039 0.00000 -0.01022 -0.01019 0.01142 D15 0.00904 0.00025 0.00000 0.00650 0.00649 0.01553 D16 -3.12890 0.00021 0.00000 0.00398 0.00397 -3.12493 D17 -0.00062 0.00014 0.00000 0.00554 0.00554 0.00493 D18 -3.11047 0.00018 0.00000 0.00372 0.00374 -3.10673 D19 -0.00929 -0.00012 0.00000 -0.00284 -0.00285 -0.01214 D20 3.13431 0.00001 0.00000 -0.00022 -0.00022 3.13409 D21 3.13317 -0.00010 0.00000 -0.00259 -0.00259 3.13058 D22 -0.00642 0.00002 0.00000 0.00004 0.00004 -0.00638 D23 -0.00075 -0.00005 0.00000 -0.00099 -0.00099 -0.00174 D24 3.13706 -0.00002 0.00000 0.00161 0.00162 3.13868 D25 3.13997 -0.00007 0.00000 -0.00125 -0.00125 3.13872 D26 -0.00541 -0.00003 0.00000 0.00135 0.00136 -0.00405 D27 0.00990 0.00008 0.00000 0.00067 0.00067 0.01057 D28 -3.13361 -0.00004 0.00000 -0.00185 -0.00185 -3.13546 Item Value Threshold Converged? Maximum Force 0.001524 0.000450 NO RMS Force 0.000447 0.000300 NO Maximum Displacement 0.062820 0.001800 NO RMS Displacement 0.014472 0.001200 NO Predicted change in Energy=-1.162801D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.369603 0.642496 0.467974 2 6 0 0.342108 -0.428076 0.950936 3 6 0 1.456148 -0.121016 1.911790 4 6 0 1.938669 1.165608 2.185557 5 6 0 3.084344 -0.939237 3.479711 6 6 0 3.472947 0.386559 3.687142 7 7 0 2.921790 1.428775 3.052813 8 6 0 2.059651 -1.195003 2.575993 9 1 0 1.709821 -2.200373 2.364921 10 1 0 -1.185776 0.406266 -0.080900 11 1 0 -0.405113 1.514917 0.974552 12 8 0 0.107689 -1.574907 0.590802 13 1 0 1.539111 2.034860 1.664708 14 1 0 4.267167 0.624705 4.392754 15 1 0 3.575224 -1.745573 4.016337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.373285 0.000000 3 C 2.449678 1.502868 0.000000 4 C 2.924356 2.571600 1.401134 0.000000 5 C 4.847906 3.765083 2.403931 2.723560 0.000000 6 C 5.019336 4.237052 2.734408 2.283787 1.397060 7 N 4.258273 3.810583 2.419069 1.337130 2.411669 8 C 3.704243 2.485747 1.399581 2.395738 1.390007 9 H 4.000540 2.647835 2.143223 3.378516 2.173139 10 H 1.011536 2.023670 3.350910 3.933902 5.720337 11 H 1.009455 2.081855 2.649337 2.661177 4.947222 12 O 2.271513 1.224691 2.382676 3.661441 4.196468 13 H 2.648403 2.829901 2.171574 1.089279 3.811461 14 H 6.074854 5.325462 3.822710 3.253644 2.163015 15 H 5.818541 4.646022 3.399822 3.808549 1.085868 6 7 8 9 10 6 C 0.000000 7 N 1.338790 0.000000 8 C 2.394451 2.802650 0.000000 9 H 3.398397 3.887516 1.085220 0.000000 10 H 5.991847 5.266667 4.489536 4.600119 0.000000 11 H 4.865253 3.923630 3.997917 4.495493 1.718290 12 O 4.975905 4.796120 2.809887 2.470938 2.459529 13 H 3.247592 2.050848 3.396088 4.296119 3.622772 14 H 1.088755 2.062040 3.388965 4.316618 7.056620 15 H 2.159819 3.381100 2.162101 2.532537 6.639645 11 12 13 14 15 11 H 0.000000 12 O 3.155510 0.000000 13 H 2.127595 4.028977 0.000000 14 H 5.857199 6.049329 4.107683 0.000000 15 H 5.977151 4.877214 4.895670 2.497738 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8848067 1.2313435 0.9396149 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.2086231462 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.64D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.006072 -0.004502 0.009146 Rot= 0.999999 0.001239 -0.000422 0.000809 Ang= 0.18 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986733250 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000386136 -0.000082174 0.000471512 2 6 0.000755716 0.000062493 -0.000976993 3 6 -0.000842713 0.000037958 0.000991692 4 6 0.000426062 -0.000048001 -0.000533227 5 6 0.000000934 0.000005312 0.000003214 6 6 0.000002252 0.000000167 0.000011009 7 7 0.000005157 -0.000013885 -0.000002601 8 6 0.000021600 0.000009391 -0.000010023 9 1 0.000009850 -0.000004927 0.000012012 10 1 -0.000011001 -0.000002042 0.000009451 11 1 0.000025702 0.000011434 -0.000008576 12 8 0.000024284 0.000018461 0.000009387 13 1 -0.000035454 -0.000000902 0.000020291 14 1 -0.000003850 0.000003199 0.000001021 15 1 0.000007598 0.000003516 0.000001830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000991692 RMS 0.000300965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000635893 RMS 0.000118020 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 71 out of 73 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= -1.16D-04 DEPred=-1.16D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 8.56D-02 DXNew= 6.8567D-01 2.5671D-01 Trust test= 9.95D-01 RLast= 8.56D-02 DXMaxT set to 4.08D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00599 0.01466 0.01675 0.01719 0.01884 Eigenvalues --- 0.02413 0.02786 0.03020 0.03540 0.03758 Eigenvalues --- 0.04013 0.11261 0.11931 0.12245 0.13581 Eigenvalues --- 0.13966 0.15669 0.18844 0.20835 0.22693 Eigenvalues --- 0.24246 0.25254 0.26618 0.30449 0.34357 Eigenvalues --- 0.35056 0.35231 0.35432 0.35520 0.42732 Eigenvalues --- 0.44492 0.45716 0.46426 0.48026 0.50163 Eigenvalues --- 0.52432 0.58574 0.892071000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.42395432D-07 EMin= 5.99499805D-03 Quartic linear search produced a step of 0.00436. Iteration 1 RMS(Cart)= 0.00097979 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59513 -0.00002 0.00000 -0.00028 -0.00028 2.59485 R2 1.91153 0.00000 0.00000 -0.00005 -0.00005 1.91147 R3 1.90759 0.00001 0.00000 -0.00005 -0.00005 1.90754 R4 2.84001 0.00001 0.00000 0.00011 0.00012 2.84013 R5 2.31433 -0.00003 0.00000 0.00000 0.00000 2.31433 R6 2.64776 -0.00002 0.00000 -0.00001 -0.00001 2.64775 R7 2.64483 0.00002 0.00000 -0.00001 -0.00001 2.64482 R8 2.52681 0.00001 0.00000 0.00000 0.00000 2.52681 R9 2.05844 0.00000 0.00000 0.00001 0.00001 2.05845 R10 2.64006 -0.00001 0.00000 -0.00003 -0.00003 2.64003 R11 2.62673 0.00000 0.00000 0.00002 0.00002 2.62675 R12 2.05199 0.00000 0.00000 0.00001 0.00001 2.05200 R13 2.52995 0.00000 0.00000 0.00000 0.00000 2.52994 R14 2.05745 0.00000 0.00000 -0.00001 -0.00001 2.05744 R15 2.05077 0.00000 0.00000 0.00000 0.00000 2.05076 A1 2.01189 0.00001 -0.00001 0.00058 0.00057 2.01246 A2 2.11237 -0.00001 0.00001 0.00047 0.00047 2.11285 A3 2.03281 0.00000 -0.00001 0.00043 0.00042 2.03323 A4 2.03727 -0.00002 0.00002 0.00009 0.00011 2.03738 A5 2.12633 0.00004 0.00000 0.00010 0.00010 2.12643 A6 2.11908 -0.00001 -0.00001 -0.00019 -0.00020 2.11888 A7 2.17465 -0.00007 0.00002 -0.00022 -0.00020 2.17446 A8 2.05587 0.00007 -0.00002 0.00024 0.00022 2.05609 A9 2.05265 0.00000 -0.00001 -0.00003 -0.00003 2.05262 A10 2.16598 -0.00001 0.00000 0.00000 0.00000 2.16598 A11 2.10952 0.00000 0.00001 0.00007 0.00008 2.10960 A12 2.00729 0.00002 -0.00001 -0.00005 -0.00006 2.00723 A13 2.06713 0.00000 0.00000 0.00001 0.00001 2.06714 A14 2.10084 0.00000 0.00000 0.00002 0.00002 2.10087 A15 2.11521 0.00000 0.00000 -0.00003 -0.00003 2.11518 A16 2.15784 0.00000 0.00000 -0.00003 -0.00004 2.15781 A17 2.10216 0.00000 0.00000 0.00002 0.00002 2.10218 A18 2.02317 0.00000 0.00000 0.00002 0.00002 2.02319 A19 2.04517 0.00001 0.00000 0.00004 0.00004 2.04521 A20 2.07742 0.00000 0.00000 0.00002 0.00002 2.07744 A21 2.07099 0.00001 -0.00001 0.00011 0.00010 2.07109 A22 2.13478 -0.00001 0.00000 -0.00013 -0.00012 2.13465 D1 -3.01046 0.00019 0.00011 0.00034 0.00045 -3.01001 D2 0.16508 -0.00016 -0.00007 0.00013 0.00006 0.16514 D3 -0.40582 0.00020 0.00008 0.00336 0.00345 -0.40237 D4 2.76972 -0.00015 -0.00009 0.00315 0.00306 2.77278 D5 -0.17453 -0.00064 0.00000 0.00000 0.00000 -0.17453 D6 2.97271 -0.00040 0.00007 0.00088 0.00095 2.97365 D7 2.93327 -0.00028 0.00018 0.00022 0.00039 2.93366 D8 -0.20268 -0.00004 0.00024 0.00110 0.00134 -0.20134 D9 3.12930 0.00013 0.00003 0.00088 0.00091 3.13021 D10 -0.04389 0.00016 0.00003 0.00148 0.00152 -0.04238 D11 -0.01793 -0.00011 -0.00004 0.00000 -0.00004 -0.01796 D12 3.09206 -0.00008 -0.00003 0.00060 0.00057 3.09264 D13 -3.13131 -0.00012 -0.00003 -0.00069 -0.00072 -3.13203 D14 0.01142 -0.00014 -0.00004 -0.00081 -0.00085 0.01056 D15 0.01553 0.00010 0.00003 0.00013 0.00016 0.01569 D16 -3.12493 0.00009 0.00002 0.00001 0.00003 -3.12491 D17 0.00493 0.00004 0.00002 -0.00004 -0.00001 0.00491 D18 -3.10673 0.00002 0.00002 -0.00060 -0.00059 -3.10732 D19 -0.01214 -0.00003 -0.00001 0.00021 0.00020 -0.01194 D20 3.13409 0.00000 0.00000 0.00020 0.00020 3.13429 D21 3.13058 -0.00004 -0.00001 0.00005 0.00004 3.13062 D22 -0.00638 -0.00001 0.00000 0.00004 0.00004 -0.00634 D23 -0.00174 -0.00004 0.00000 -0.00023 -0.00024 -0.00197 D24 3.13868 -0.00002 0.00001 -0.00010 -0.00010 3.13858 D25 3.13872 -0.00003 -0.00001 -0.00007 -0.00008 3.13864 D26 -0.00405 -0.00001 0.00001 0.00005 0.00006 -0.00399 D27 0.01057 0.00002 0.00000 -0.00007 -0.00007 0.01050 D28 -3.13546 0.00000 -0.00001 -0.00006 -0.00007 -3.13553 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.004034 0.001800 NO RMS Displacement 0.000980 0.001200 YES Predicted change in Energy=-1.751491D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.369559 0.642267 0.467767 2 6 0 0.341839 -0.428164 0.951082 3 6 0 1.455577 -0.121194 1.912413 4 6 0 1.937964 1.165483 2.186152 5 6 0 3.084604 -0.939268 3.479583 6 6 0 3.473095 0.386550 3.686962 7 7 0 2.921423 1.428716 3.053003 8 6 0 2.059650 -1.195131 2.576172 9 1 0 1.710040 -2.200593 2.365183 10 1 0 -1.185832 0.406577 -0.081140 11 1 0 -0.403105 1.515850 0.972417 12 8 0 0.107352 -1.575106 0.591352 13 1 0 1.537656 2.034847 1.666059 14 1 0 4.267627 0.624766 4.392191 15 1 0 3.575845 -1.745601 4.015892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.373136 0.000000 3 C 2.449693 1.502930 0.000000 4 C 2.924254 2.571521 1.401130 0.000000 5 C 4.848044 3.765276 2.403954 2.723550 0.000000 6 C 5.019422 4.237165 2.734448 2.283812 1.397042 7 N 4.258229 3.810555 2.419064 1.337130 2.411628 8 C 3.704383 2.485966 1.399578 2.395708 1.390018 9 H 4.000846 2.648237 2.143281 3.378530 2.173075 10 H 1.011509 2.023871 3.351095 3.933783 5.720723 11 H 1.009427 2.081967 2.649189 2.660172 4.947484 12 O 2.271445 1.224690 2.382598 3.661332 4.196451 13 H 2.648142 2.829770 2.171622 1.089283 3.811467 14 H 6.074941 5.325571 3.822746 3.253662 2.163007 15 H 5.818704 4.646234 3.399832 3.808545 1.085872 6 7 8 9 10 6 C 0.000000 7 N 1.338789 0.000000 8 C 2.394452 2.802605 0.000000 9 H 3.398349 3.887472 1.085218 0.000000 10 H 5.992044 5.266609 4.489980 4.600859 0.000000 11 H 4.865080 3.922872 3.998325 4.496346 1.718467 12 O 4.975855 4.796006 2.809868 2.471097 2.460007 13 H 3.247592 2.050810 3.396107 4.296213 3.622341 14 H 1.088750 2.062044 3.388970 4.316558 7.056806 15 H 2.159820 3.381082 2.162096 2.532407 6.640113 11 12 13 14 15 11 H 0.000000 12 O 3.155913 0.000000 13 H 2.125336 4.028962 0.000000 14 H 5.857016 6.049274 4.107660 0.000000 15 H 5.977612 4.877190 4.895683 2.497760 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8848866 1.2313632 0.9395917 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.2103559220 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 off. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 7.64D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.000476 -0.000326 0.000429 Rot= 1.000000 0.000005 -0.000023 -0.000019 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986733430 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000383687 -0.000039765 0.000454364 2 6 0.000772733 0.000000359 -0.000884503 3 6 -0.000799137 0.000086849 0.000901837 4 6 0.000420997 -0.000059943 -0.000469733 5 6 -0.000004242 -0.000002552 -0.000005303 6 6 0.000000199 0.000006171 0.000002373 7 7 -0.000000941 0.000004059 0.000000632 8 6 0.000000688 0.000000709 0.000003157 9 1 0.000005379 -0.000000704 -0.000002552 10 1 -0.000002075 -0.000009323 -0.000003846 11 1 -0.000002019 0.000000226 -0.000000153 12 8 -0.000003402 0.000003059 -0.000007118 13 1 -0.000007719 -0.000000564 0.000006442 14 1 -0.000001958 0.000005079 0.000002544 15 1 0.000005183 0.000006341 0.000001857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000901837 RMS 0.000282694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000626581 RMS 0.000115140 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 71 out of 73 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= -1.80D-07 DEPred=-1.75D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 5.53D-03 DXMaxT set to 4.08D-01 ITU= 0 1 0 Eigenvalues --- 0.00574 0.01430 0.01663 0.01735 0.01884 Eigenvalues --- 0.02402 0.02773 0.03016 0.03526 0.03752 Eigenvalues --- 0.04014 0.11282 0.11968 0.12251 0.13584 Eigenvalues --- 0.13969 0.15672 0.19712 0.20840 0.22760 Eigenvalues --- 0.24309 0.25276 0.26472 0.30300 0.34390 Eigenvalues --- 0.35065 0.35255 0.35458 0.35536 0.42733 Eigenvalues --- 0.44503 0.45715 0.46465 0.48151 0.50174 Eigenvalues --- 0.52432 0.58588 0.892211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.93616341D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03004 -0.03004 Iteration 1 RMS(Cart)= 0.00008591 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59485 0.00001 -0.00001 0.00003 0.00002 2.59487 R2 1.91147 0.00000 0.00000 0.00001 0.00000 1.91148 R3 1.90754 0.00000 0.00000 0.00000 0.00000 1.90754 R4 2.84013 0.00000 0.00000 0.00001 0.00001 2.84014 R5 2.31433 0.00000 0.00000 -0.00001 -0.00001 2.31432 R6 2.64775 0.00000 0.00000 -0.00001 -0.00001 2.64775 R7 2.64482 0.00000 0.00000 0.00001 0.00001 2.64483 R8 2.52681 0.00000 0.00000 0.00001 0.00001 2.52681 R9 2.05845 0.00000 0.00000 0.00000 0.00000 2.05844 R10 2.64003 0.00000 0.00000 0.00001 0.00001 2.64004 R11 2.62675 0.00000 0.00000 -0.00001 -0.00001 2.62675 R12 2.05200 0.00000 0.00000 0.00000 0.00000 2.05200 R13 2.52994 0.00000 0.00000 0.00000 0.00000 2.52994 R14 2.05744 0.00000 0.00000 0.00000 0.00000 2.05744 R15 2.05076 0.00000 0.00000 0.00000 0.00000 2.05077 A1 2.01246 0.00000 0.00002 0.00000 0.00001 2.01248 A2 2.11285 0.00000 0.00001 0.00007 0.00008 2.11293 A3 2.03323 0.00000 0.00001 0.00005 0.00006 2.03329 A4 2.03738 -0.00001 0.00000 -0.00004 -0.00004 2.03735 A5 2.12643 0.00000 0.00000 -0.00004 -0.00003 2.12639 A6 2.11888 0.00001 -0.00001 0.00008 0.00007 2.11895 A7 2.17446 0.00001 -0.00001 0.00006 0.00005 2.17451 A8 2.05609 -0.00001 0.00001 -0.00005 -0.00005 2.05604 A9 2.05262 0.00000 0.00000 0.00000 0.00000 2.05262 A10 2.16598 0.00000 0.00000 0.00001 0.00001 2.16599 A11 2.10960 0.00000 0.00000 0.00001 0.00001 2.10961 A12 2.00723 0.00000 0.00000 -0.00001 -0.00001 2.00722 A13 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 A14 2.10087 0.00000 0.00000 -0.00003 -0.00003 2.10083 A15 2.11518 0.00000 0.00000 0.00003 0.00003 2.11521 A16 2.15781 0.00000 0.00000 0.00000 0.00000 2.15780 A17 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A18 2.02319 0.00000 0.00000 0.00000 0.00000 2.02319 A19 2.04521 0.00000 0.00000 0.00000 0.00000 2.04521 A20 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A21 2.07109 0.00000 0.00000 -0.00001 -0.00001 2.07109 A22 2.13465 0.00000 0.00000 0.00001 0.00001 2.13466 D1 -3.01001 0.00017 0.00001 -0.00006 -0.00005 -3.01006 D2 0.16514 -0.00017 0.00000 -0.00009 -0.00009 0.16504 D3 -0.40237 0.00017 0.00010 0.00017 0.00028 -0.40209 D4 2.77278 -0.00017 0.00009 0.00014 0.00023 2.77301 D5 -0.17453 -0.00063 0.00000 0.00000 0.00000 -0.17453 D6 2.97365 -0.00040 0.00003 0.00000 0.00003 2.97368 D7 2.93366 -0.00028 0.00001 0.00003 0.00004 2.93370 D8 -0.20134 -0.00006 0.00004 0.00003 0.00007 -0.20127 D9 3.13021 0.00012 0.00003 0.00005 0.00008 3.13029 D10 -0.04238 0.00013 0.00005 0.00013 0.00018 -0.04220 D11 -0.01796 -0.00010 0.00000 0.00005 0.00005 -0.01791 D12 3.09264 -0.00009 0.00002 0.00013 0.00015 3.09278 D13 -3.13203 -0.00011 -0.00002 -0.00003 -0.00005 -3.13208 D14 0.01056 -0.00012 -0.00003 0.00001 -0.00001 0.01055 D15 0.01569 0.00010 0.00000 -0.00003 -0.00002 0.01567 D16 -3.12491 0.00008 0.00000 0.00001 0.00002 -3.12489 D17 0.00491 0.00004 0.00000 -0.00003 -0.00003 0.00488 D18 -3.10732 0.00003 -0.00002 -0.00010 -0.00012 -3.10744 D19 -0.01194 -0.00003 0.00001 0.00003 0.00004 -0.01190 D20 3.13429 0.00000 0.00001 0.00002 0.00003 3.13431 D21 3.13062 -0.00004 0.00000 0.00003 0.00003 3.13065 D22 -0.00634 -0.00001 0.00000 0.00002 0.00002 -0.00632 D23 -0.00197 -0.00004 -0.00001 -0.00001 -0.00002 -0.00199 D24 3.13858 -0.00002 0.00000 -0.00006 -0.00006 3.13853 D25 3.13864 -0.00003 0.00000 -0.00001 -0.00001 3.13863 D26 -0.00399 -0.00001 0.00000 -0.00005 -0.00005 -0.00403 D27 0.01050 0.00002 0.00000 -0.00001 -0.00002 0.01048 D28 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13554 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000343 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-4.384015D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3731 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0115 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0094 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5029 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2247 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4011 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3996 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3371 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0893 -DE/DX = 0.0 ! ! R10 R(5,6) 1.397 -DE/DX = 0.0 ! ! R11 R(5,8) 1.39 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3388 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0887 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0852 -DE/DX = 0.0 ! ! A1 A(2,1,10) 115.3057 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.0572 -DE/DX = 0.0 ! ! A3 A(10,1,11) 116.4956 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.7334 -DE/DX = 0.0 ! ! A5 A(1,2,12) 121.8353 -DE/DX = 0.0 ! ! A6 A(3,2,12) 121.4026 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.5871 -DE/DX = 0.0 ! ! A8 A(2,3,8) 117.8053 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.6065 -DE/DX = 0.0 ! ! A10 A(3,4,7) 124.1015 -DE/DX = 0.0 ! ! A11 A(3,4,13) 120.8711 -DE/DX = 0.0 ! ! A12 A(7,4,13) 115.0058 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.4383 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.3707 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.191 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.6331 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.4462 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.9202 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.1818 -DE/DX = 0.0 ! ! A20 A(3,8,5) 119.0285 -DE/DX = 0.0 ! ! A21 A(3,8,9) 118.6648 -DE/DX = 0.0 ! ! A22 A(5,8,9) 122.3067 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -172.461 -DE/DX = 0.0002 ! ! D2 D(10,1,2,12) 9.4616 -DE/DX = -0.0002 ! ! D3 D(11,1,2,3) -23.0542 -DE/DX = 0.0002 ! ! D4 D(11,1,2,12) 158.8684 -DE/DX = -0.0002 ! ! D5 D(1,2,3,4) -9.9999 -DE/DX = -0.0006 ! ! D6 D(1,2,3,8) 170.3777 -DE/DX = -0.0004 ! ! D7 D(12,2,3,4) 168.0864 -DE/DX = -0.0003 ! ! D8 D(12,2,3,8) -11.5359 -DE/DX = -0.0001 ! ! D9 D(2,3,4,7) 179.3478 -DE/DX = 0.0001 ! ! D10 D(2,3,4,13) -2.4281 -DE/DX = 0.0001 ! ! D11 D(8,3,4,7) -1.0291 -DE/DX = -0.0001 ! ! D12 D(8,3,4,13) 177.1949 -DE/DX = -0.0001 ! ! D13 D(2,3,8,5) -179.4519 -DE/DX = -0.0001 ! ! D14 D(2,3,8,9) 0.6052 -DE/DX = -0.0001 ! ! D15 D(4,3,8,5) 0.8989 -DE/DX = 0.0001 ! ! D16 D(4,3,8,9) -179.0439 -DE/DX = 0.0001 ! ! D17 D(3,4,7,6) 0.2816 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) -178.0365 -DE/DX = 0.0 ! ! D19 D(8,5,6,7) -0.6841 -DE/DX = 0.0 ! ! D20 D(8,5,6,14) 179.5814 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) 179.3715 -DE/DX = 0.0 ! ! D22 D(15,5,6,14) -0.3631 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) -0.1131 -DE/DX = 0.0 ! ! D24 D(6,5,8,9) 179.8276 -DE/DX = 0.0 ! ! D25 D(15,5,8,3) 179.831 -DE/DX = 0.0 ! ! D26 D(15,5,8,9) -0.2284 -DE/DX = 0.0 ! ! D27 D(5,6,7,4) 0.6016 -DE/DX = 0.0 ! ! D28 D(14,6,7,4) -179.6528 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01260155 RMS(Int)= 0.00798273 Iteration 2 RMS(Cart)= 0.00019573 RMS(Int)= 0.00798200 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00798200 Iteration 1 RMS(Cart)= 0.00684831 RMS(Int)= 0.00433993 Iteration 2 RMS(Cart)= 0.00372401 RMS(Int)= 0.00484789 Iteration 3 RMS(Cart)= 0.00202461 RMS(Int)= 0.00547382 Iteration 4 RMS(Cart)= 0.00110053 RMS(Int)= 0.00588509 Iteration 5 RMS(Cart)= 0.00059816 RMS(Int)= 0.00612503 Iteration 6 RMS(Cart)= 0.00032509 RMS(Int)= 0.00625967 Iteration 7 RMS(Cart)= 0.00017667 RMS(Int)= 0.00633400 Iteration 8 RMS(Cart)= 0.00009601 RMS(Int)= 0.00637472 Iteration 9 RMS(Cart)= 0.00005218 RMS(Int)= 0.00639695 Iteration 10 RMS(Cart)= 0.00002836 RMS(Int)= 0.00640905 Iteration 11 RMS(Cart)= 0.00001541 RMS(Int)= 0.00641564 Iteration 12 RMS(Cart)= 0.00000837 RMS(Int)= 0.00641922 Iteration 13 RMS(Cart)= 0.00000455 RMS(Int)= 0.00642117 Iteration 14 RMS(Cart)= 0.00000247 RMS(Int)= 0.00642223 Iteration 15 RMS(Cart)= 0.00000134 RMS(Int)= 0.00642280 Iteration 16 RMS(Cart)= 0.00000073 RMS(Int)= 0.00642312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.352245 0.641954 0.449185 2 6 0 0.320794 -0.432694 0.976426 3 6 0 1.452599 -0.125100 1.916265 4 6 0 1.920049 1.164227 2.203408 5 6 0 3.095280 -0.940551 3.470761 6 6 0 3.475090 0.386759 3.684326 7 7 0 2.908013 1.429175 3.064608 8 6 0 2.065635 -1.198210 2.573220 9 1 0 1.720273 -2.204722 2.360239 10 1 0 -1.168923 0.412634 -0.101821 11 1 0 -0.364957 1.532670 0.924104 12 8 0 0.070259 -1.580845 0.631636 13 1 0 1.503749 2.034913 1.698260 14 1 0 4.272721 0.626351 4.385584 15 1 0 3.595839 -1.746563 3.998888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.373256 0.000000 3 C 2.449113 1.502961 0.000000 4 C 2.917771 2.571626 1.401188 0.000000 5 C 4.849709 3.765289 2.404126 2.723499 0.000000 6 C 5.017943 4.237194 2.734687 2.283797 1.397003 7 N 4.253167 3.810612 2.419234 1.337137 2.411562 8 C 3.707272 2.486008 1.399631 2.395635 1.390014 9 H 4.006372 2.648314 2.143266 3.378509 2.173024 10 H 1.011513 2.023969 3.351746 3.926922 5.725197 11 H 1.009497 2.082222 2.652564 2.644546 4.957372 12 O 2.269941 1.224703 2.383343 3.664370 4.197781 13 H 2.635382 2.830108 2.171590 1.089300 3.811577 14 H 6.073367 5.325567 3.822997 3.253655 2.162973 15 H 5.821749 4.646229 3.399991 3.808506 1.085878 6 7 8 9 10 6 C 0.000000 7 N 1.338753 0.000000 8 C 2.394420 2.802537 0.000000 9 H 3.398289 3.887424 1.085220 0.000000 10 H 5.991864 5.261276 4.495890 4.610829 0.000000 11 H 4.865995 3.912136 4.010620 4.514285 1.718535 12 O 4.978279 4.799210 2.810282 2.469785 2.459164 13 H 3.247623 2.050800 3.396227 4.296464 3.607667 14 H 1.088752 2.062021 3.388940 4.316479 7.056484 15 H 2.159766 3.381019 2.162115 2.532356 6.646871 11 12 13 14 15 11 H 0.000000 12 O 3.157361 0.000000 13 H 2.084138 4.033149 0.000000 14 H 5.857587 6.051820 4.107671 0.000000 15 H 5.991291 4.878069 4.895844 2.497684 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8859654 1.2325906 0.9385781 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.2311210713 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 off. 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 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.020942 -0.009399 0.019845 Rot= 0.999997 0.001654 -0.001392 0.001096 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986464464 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001502770 0.000002626 0.001810349 2 6 0.004836338 0.000603635 -0.006420718 3 6 -0.003218022 0.000048876 0.003966079 4 6 0.001102767 -0.000317905 -0.000885729 5 6 0.000128110 -0.000004997 -0.000122508 6 6 -0.000047047 -0.000064001 0.000122414 7 7 -0.000199773 0.000112530 -0.000170733 8 6 0.000379428 -0.000022763 -0.000480255 9 1 -0.000075812 0.000017702 0.000026161 10 1 -0.000097261 -0.000001382 0.000098652 11 1 -0.000373241 -0.000104797 -0.000115615 12 8 -0.001239589 -0.000416117 0.001993974 13 1 0.000293888 0.000127107 0.000203669 14 1 0.000017261 0.000009963 -0.000030592 15 1 -0.000004277 0.000009521 0.000004851 ------------------------------------------------------------------- Cartesian Forces: Max 0.006420718 RMS 0.001529239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002173610 RMS 0.000583773 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 72 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00574 0.01432 0.01663 0.01735 0.01884 Eigenvalues --- 0.02401 0.02774 0.03016 0.03526 0.03754 Eigenvalues --- 0.04014 0.11279 0.11968 0.12248 0.13584 Eigenvalues --- 0.13968 0.15672 0.19689 0.20830 0.22754 Eigenvalues --- 0.24305 0.25247 0.26467 0.30297 0.34374 Eigenvalues --- 0.35064 0.35253 0.35457 0.35531 0.42726 Eigenvalues --- 0.44501 0.45711 0.46465 0.48149 0.50176 Eigenvalues --- 0.52437 0.58589 0.892221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.36188646D-04 EMin= 5.73655968D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01648667 RMS(Int)= 0.00023244 Iteration 2 RMS(Cart)= 0.00029715 RMS(Int)= 0.00005895 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00005895 Iteration 1 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59508 0.00021 0.00000 -0.00110 -0.00110 2.59398 R2 1.91148 0.00002 0.00000 -0.00013 -0.00013 1.91136 R3 1.90767 -0.00014 0.00000 -0.00052 -0.00052 1.90715 R4 2.84018 0.00040 0.00000 0.00132 0.00132 2.84150 R5 2.31435 0.00008 0.00000 0.00032 0.00032 2.31468 R6 2.64786 0.00019 0.00000 -0.00005 -0.00005 2.64782 R7 2.64492 -0.00001 0.00000 0.00016 0.00017 2.64509 R8 2.52682 -0.00018 0.00000 -0.00028 -0.00028 2.52654 R9 2.05848 -0.00011 0.00000 0.00009 0.00009 2.05857 R10 2.63995 -0.00009 0.00000 -0.00019 -0.00019 2.63976 R11 2.62675 -0.00001 0.00000 -0.00010 -0.00010 2.62664 R12 2.05201 -0.00001 0.00000 -0.00002 -0.00002 2.05199 R13 2.52988 0.00001 0.00000 0.00012 0.00011 2.52999 R14 2.05744 -0.00001 0.00000 -0.00001 -0.00001 2.05744 R15 2.05077 0.00000 0.00000 -0.00015 -0.00015 2.05062 A1 2.01245 -0.00018 0.00000 -0.00037 -0.00038 2.01206 A2 2.11300 0.00030 0.00000 0.00481 0.00479 2.11779 A3 2.03324 -0.00021 0.00000 0.00022 0.00020 2.03344 A4 2.03644 0.00122 0.00000 0.00512 0.00485 2.04130 A5 2.12385 -0.00001 0.00000 0.00029 0.00002 2.12388 A6 2.11995 -0.00102 0.00000 -0.00236 -0.00262 2.11732 A7 2.17450 0.00096 0.00000 0.00494 0.00489 2.17939 A8 2.05605 -0.00072 0.00000 -0.00356 -0.00361 2.05244 A9 2.05239 -0.00022 0.00000 -0.00102 -0.00105 2.05134 A10 2.16616 0.00008 0.00000 0.00061 0.00061 2.16677 A11 2.10944 0.00034 0.00000 0.00304 0.00304 2.11247 A12 2.00718 -0.00042 0.00000 -0.00353 -0.00354 2.00365 A13 2.06714 -0.00002 0.00000 -0.00006 -0.00007 2.06708 A14 2.10083 0.00001 0.00000 0.00004 0.00004 2.10087 A15 2.11521 0.00001 0.00000 0.00002 0.00002 2.11523 A16 2.15781 -0.00005 0.00000 -0.00037 -0.00037 2.15743 A17 2.10218 0.00004 0.00000 0.00039 0.00039 2.10257 A18 2.02320 0.00002 0.00000 -0.00002 -0.00002 2.02318 A19 2.04522 0.00006 0.00000 0.00012 0.00012 2.04534 A20 2.07762 0.00015 0.00000 0.00070 0.00071 2.07833 A21 2.07099 -0.00012 0.00000 -0.00134 -0.00134 2.06965 A22 2.13457 -0.00003 0.00000 0.00064 0.00064 2.13521 D1 -3.03391 0.00141 0.00000 0.02392 0.02394 -3.00998 D2 0.18891 -0.00127 0.00000 -0.01798 -0.01801 0.17091 D3 -0.42599 0.00116 0.00000 0.03305 0.03307 -0.39291 D4 2.79684 -0.00152 0.00000 -0.00885 -0.00887 2.78797 D5 -0.08727 -0.00217 0.00000 0.00000 0.00001 -0.08726 D6 3.02972 -0.00140 0.00000 0.01764 0.01766 3.04738 D7 2.97328 0.00055 0.00000 0.04193 0.04191 3.01520 D8 -0.19291 0.00133 0.00000 0.05958 0.05957 -0.13335 D9 3.11383 0.00041 0.00000 0.00903 0.00907 3.12290 D10 -0.06004 0.00042 0.00000 0.01355 0.01359 -0.04646 D11 -0.00320 -0.00036 0.00000 -0.00855 -0.00855 -0.01175 D12 3.10611 -0.00035 0.00000 -0.00402 -0.00403 3.10208 D13 -3.11684 -0.00044 0.00000 -0.01009 -0.01004 -3.12688 D14 0.02778 -0.00048 0.00000 -0.01238 -0.01234 0.01544 D15 0.00190 0.00030 0.00000 0.00639 0.00638 0.00828 D16 -3.13667 0.00026 0.00000 0.00410 0.00409 -3.13259 D17 -0.00119 0.00016 0.00000 0.00520 0.00521 0.00402 D18 -3.11221 0.00015 0.00000 0.00081 0.00084 -3.11137 D19 -0.00830 -0.00013 0.00000 -0.00187 -0.00188 -0.01018 D20 3.13385 0.00001 0.00000 0.00056 0.00056 3.13441 D21 3.13565 -0.00012 0.00000 -0.00212 -0.00212 3.13354 D22 -0.00538 0.00001 0.00000 0.00032 0.00033 -0.00505 D23 0.00340 -0.00007 0.00000 -0.00162 -0.00161 0.00179 D24 -3.14133 -0.00004 0.00000 0.00076 0.00077 -3.14056 D25 -3.14057 -0.00008 0.00000 -0.00137 -0.00137 3.14124 D26 -0.00212 -0.00004 0.00000 0.00100 0.00101 -0.00111 D27 0.00710 0.00009 0.00000 0.00019 0.00019 0.00728 D28 -3.13503 -0.00004 0.00000 -0.00215 -0.00215 -3.13719 Item Value Threshold Converged? Maximum Force 0.001538 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.069929 0.001800 NO RMS Displacement 0.016463 0.001200 NO Predicted change in Energy=-1.191433D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.350221 0.636782 0.435588 2 6 0 0.323164 -0.431185 0.974326 3 6 0 1.447779 -0.119850 1.922640 4 6 0 1.916537 1.168008 2.214101 5 6 0 3.099133 -0.941852 3.465273 6 6 0 3.475540 0.384841 3.687844 7 7 0 2.904671 1.429815 3.075835 8 6 0 2.067768 -1.195691 2.568703 9 1 0 1.723862 -2.201192 2.349101 10 1 0 -1.173703 0.401365 -0.102443 11 1 0 -0.350009 1.539370 0.887099 12 8 0 0.051047 -1.585088 0.666468 13 1 0 1.500179 2.043174 1.716701 14 1 0 4.274724 0.621879 4.388195 15 1 0 3.603705 -1.750376 3.985661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.372675 0.000000 3 C 2.452879 1.503658 0.000000 4 C 2.929761 2.575519 1.401164 0.000000 5 C 4.854804 3.764519 2.404657 2.723137 0.000000 6 C 5.027633 4.238698 2.735411 2.283805 1.396902 7 N 4.265457 3.813639 2.419474 1.336989 2.411282 8 C 3.708747 2.483979 1.399721 2.394929 1.389959 9 H 4.002180 2.642894 2.142446 3.377404 2.173281 10 H 1.011446 2.023161 3.353326 3.937474 5.726252 11 H 1.009221 2.084192 2.656576 2.652559 4.969912 12 O 2.269587 1.224874 2.382383 3.668072 4.187826 13 H 2.653897 2.838827 2.173437 1.089346 3.811107 14 H 6.083867 5.327126 3.823708 3.253612 2.163112 15 H 5.825381 4.644390 3.400396 3.808140 1.085867 6 7 8 9 10 6 C 0.000000 7 N 1.338812 0.000000 8 C 2.394239 2.801941 0.000000 9 H 3.398261 3.886729 1.085140 0.000000 10 H 5.998501 5.271840 4.493634 4.602092 0.000000 11 H 4.879748 3.923711 4.019204 4.519977 1.718348 12 O 4.973579 4.799777 2.799516 2.451356 2.457078 13 H 3.246155 2.048427 3.396809 4.297046 3.626909 14 H 1.088748 2.062060 3.388918 4.316774 7.063980 15 H 2.159692 3.380835 2.162070 2.532859 6.645767 11 12 13 14 15 11 H 0.000000 12 O 3.157809 0.000000 13 H 2.089319 4.045646 0.000000 14 H 5.872616 6.046602 4.105491 0.000000 15 H 6.004612 4.864745 4.895306 2.497978 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8883101 1.2319266 0.9374943 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1830254325 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 off. 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-13362/138611/Gau-16077.chk" B after Tr= -0.008186 -0.005243 0.011005 Rot= 0.999999 0.001216 -0.000544 0.000738 Ang= 0.17 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986583127 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000552861 -0.000051190 0.000705140 2 6 0.001067163 0.000116366 -0.001438905 3 6 -0.001208582 -0.000006628 0.001437179 4 6 0.000587333 -0.000019558 -0.000770643 5 6 0.000023458 0.000016785 0.000019638 6 6 -0.000002765 -0.000008741 0.000010608 7 7 -0.000002687 -0.000033780 0.000005028 8 6 0.000035555 0.000017633 -0.000029847 9 1 0.000005580 -0.000008601 0.000023834 10 1 0.000001468 -0.000000866 0.000013695 11 1 0.000035337 -0.000000216 -0.000004580 12 8 0.000059561 -0.000008331 0.000039548 13 1 -0.000041618 -0.000009275 -0.000001932 14 1 -0.000005171 0.000003146 -0.000005542 15 1 -0.000001770 -0.000006746 -0.000003222 ------------------------------------------------------------------- Cartesian Forces: Max 0.001438905 RMS 0.000434820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000927520 RMS 0.000173208 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 72 out of 73 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= -1.19D-04 DEPred=-1.19D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 9.23D-02 DXNew= 6.8567D-01 2.7692D-01 Trust test= 9.96D-01 RLast= 9.23D-02 DXMaxT set to 4.08D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00571 0.01413 0.01665 0.01732 0.01888 Eigenvalues --- 0.02401 0.02774 0.03018 0.03526 0.03758 Eigenvalues --- 0.04036 0.11282 0.11967 0.12252 0.13593 Eigenvalues --- 0.13973 0.15673 0.19728 0.20837 0.22763 Eigenvalues --- 0.24298 0.25252 0.26521 0.30362 0.34408 Eigenvalues --- 0.35072 0.35268 0.35469 0.35552 0.42741 Eigenvalues --- 0.44500 0.45716 0.46468 0.48214 0.50180 Eigenvalues --- 0.52435 0.58594 0.892221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.63317919D-07 EMin= 5.71213620D-03 Quartic linear search produced a step of 0.00675. Iteration 1 RMS(Cart)= 0.00100054 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000052 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59398 -0.00006 -0.00001 -0.00033 -0.00034 2.59364 R2 1.91136 -0.00001 0.00000 -0.00007 -0.00007 1.91129 R3 1.90715 0.00000 0.00000 -0.00006 -0.00007 1.90708 R4 2.84150 -0.00004 0.00001 0.00000 0.00001 2.84151 R5 2.31468 -0.00002 0.00000 0.00001 0.00002 2.31469 R6 2.64782 -0.00003 0.00000 0.00000 0.00000 2.64782 R7 2.64509 0.00002 0.00000 -0.00003 -0.00003 2.64506 R8 2.52654 0.00001 0.00000 -0.00001 -0.00001 2.52653 R9 2.05857 0.00001 0.00000 0.00001 0.00001 2.05858 R10 2.63976 -0.00001 0.00000 -0.00005 -0.00005 2.63971 R11 2.62664 0.00001 0.00000 0.00003 0.00003 2.62667 R12 2.05199 0.00000 0.00000 0.00001 0.00001 2.05200 R13 2.52999 0.00001 0.00000 0.00001 0.00001 2.53000 R14 2.05744 -0.00001 0.00000 -0.00002 -0.00002 2.05742 R15 2.05062 0.00000 0.00000 0.00001 0.00001 2.05062 A1 2.01206 0.00001 0.00000 0.00056 0.00056 2.01262 A2 2.11779 -0.00002 0.00003 0.00031 0.00034 2.11813 A3 2.03344 0.00001 0.00000 0.00048 0.00048 2.03392 A4 2.04130 -0.00004 0.00003 0.00007 0.00010 2.04139 A5 2.12388 0.00012 0.00000 0.00029 0.00029 2.12417 A6 2.11732 -0.00006 -0.00002 -0.00035 -0.00037 2.11696 A7 2.17939 -0.00014 0.00003 -0.00046 -0.00043 2.17896 A8 2.05244 0.00012 -0.00002 0.00044 0.00041 2.05285 A9 2.05134 0.00002 -0.00001 0.00002 0.00002 2.05136 A10 2.16677 -0.00003 0.00000 -0.00006 -0.00006 2.16671 A11 2.11247 -0.00001 0.00002 -0.00004 -0.00002 2.11245 A12 2.00365 0.00005 -0.00002 0.00011 0.00009 2.00373 A13 2.06708 -0.00001 0.00000 -0.00001 -0.00001 2.06707 A14 2.10087 0.00002 0.00000 0.00010 0.00010 2.10097 A15 2.11523 -0.00001 0.00000 -0.00009 -0.00009 2.11514 A16 2.15743 0.00000 0.00000 -0.00002 -0.00002 2.15741 A17 2.10257 0.00000 0.00000 0.00003 0.00003 2.10259 A18 2.02318 0.00000 0.00000 -0.00001 -0.00001 2.02318 A19 2.04534 0.00002 0.00000 0.00006 0.00006 2.04540 A20 2.07833 0.00000 0.00000 0.00001 0.00001 2.07834 A21 2.06965 0.00002 -0.00001 0.00015 0.00014 2.06979 A22 2.13521 -0.00002 0.00000 -0.00016 -0.00015 2.13505 D1 -3.00998 0.00027 0.00016 0.00026 0.00042 -3.00955 D2 0.17091 -0.00024 -0.00012 0.00011 -0.00002 0.17089 D3 -0.39291 0.00028 0.00022 0.00312 0.00334 -0.38957 D4 2.78797 -0.00023 -0.00006 0.00296 0.00290 2.79088 D5 -0.08726 -0.00093 0.00000 0.00000 0.00000 -0.08726 D6 3.04738 -0.00058 0.00012 0.00086 0.00098 3.04836 D7 3.01520 -0.00041 0.00028 0.00017 0.00045 3.01565 D8 -0.13335 -0.00007 0.00040 0.00103 0.00143 -0.13191 D9 3.12290 0.00018 0.00006 0.00082 0.00088 3.12378 D10 -0.04646 0.00021 0.00009 0.00125 0.00135 -0.04511 D11 -0.01175 -0.00016 -0.00006 -0.00005 -0.00010 -0.01185 D12 3.10208 -0.00013 -0.00003 0.00039 0.00036 3.10245 D13 -3.12688 -0.00017 -0.00007 -0.00067 -0.00074 -3.12762 D14 0.01544 -0.00020 -0.00008 -0.00100 -0.00109 0.01435 D15 0.00828 0.00015 0.00004 0.00012 0.00017 0.00845 D16 -3.13259 0.00012 0.00003 -0.00021 -0.00018 -3.13276 D17 0.00402 0.00007 0.00004 0.00004 0.00007 0.00409 D18 -3.11137 0.00004 0.00001 -0.00037 -0.00037 -3.11174 D19 -0.01018 -0.00004 -0.00001 0.00019 0.00018 -0.01000 D20 3.13441 0.00001 0.00000 0.00021 0.00021 3.13463 D21 3.13354 -0.00005 -0.00001 0.00012 0.00010 3.13364 D22 -0.00505 -0.00001 0.00000 0.00013 0.00014 -0.00492 D23 0.00179 -0.00006 -0.00001 -0.00019 -0.00020 0.00159 D24 -3.14056 -0.00003 0.00001 0.00015 0.00016 -3.14040 D25 3.14124 -0.00004 -0.00001 -0.00011 -0.00012 3.14112 D26 -0.00111 -0.00001 0.00001 0.00023 0.00024 -0.00087 D27 0.00728 0.00004 0.00000 -0.00011 -0.00011 0.00717 D28 -3.13719 -0.00001 -0.00001 -0.00013 -0.00014 -3.13733 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.004328 0.001800 NO RMS Displacement 0.001000 0.001200 YES Predicted change in Energy=-2.406373D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.350025 0.636714 0.435501 2 6 0 0.322896 -0.431208 0.974448 3 6 0 1.447182 -0.120174 1.923261 4 6 0 1.915686 1.167797 2.214632 5 6 0 3.099440 -0.941867 3.465106 6 6 0 3.475592 0.384881 3.687615 7 7 0 2.904104 1.429747 3.075988 8 6 0 2.067815 -1.195899 2.568864 9 1 0 1.724087 -2.201524 2.349533 10 1 0 -1.173586 0.401992 -0.102645 11 1 0 -0.347719 1.540130 0.885267 12 8 0 0.050696 -1.585217 0.667025 13 1 0 1.498553 2.042911 1.717776 14 1 0 4.275081 0.622092 4.387542 15 1 0 3.604374 -1.750376 3.985175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.372496 0.000000 3 C 2.452807 1.503664 0.000000 4 C 2.929301 2.575239 1.401165 0.000000 5 C 4.854816 3.764750 2.404667 2.723167 0.000000 6 C 5.027426 4.238723 2.735412 2.283844 1.396876 7 N 4.265024 3.813432 2.419433 1.336983 2.411249 8 C 3.708862 2.484282 1.399705 2.394928 1.389976 9 H 4.002631 2.643523 2.142523 3.377459 2.173208 10 H 1.011409 2.023317 3.353412 3.936983 5.726566 11 H 1.009185 2.084191 2.656257 2.651196 4.969786 12 O 2.269617 1.224883 2.382153 3.667746 4.187839 13 H 2.653086 2.838305 2.173430 1.089353 3.811155 14 H 6.083622 5.327140 3.823697 3.253625 2.163097 15 H 5.825432 4.644651 3.400372 3.808178 1.085871 6 7 8 9 10 6 C 0.000000 7 N 1.338817 0.000000 8 C 2.394224 2.801887 0.000000 9 H 3.398195 3.886683 1.085144 0.000000 10 H 5.998435 5.271390 4.494096 4.603040 0.000000 11 H 4.879084 3.922473 4.019347 4.520666 1.718542 12 O 4.973446 4.799484 2.799523 2.451714 2.457694 13 H 3.246230 2.048483 3.396807 4.297117 3.625863 14 H 1.088737 2.062052 3.388909 4.316695 7.063866 15 H 2.159733 3.380855 2.162035 2.532655 6.646192 11 12 13 14 15 11 H 0.000000 12 O 3.158189 0.000000 13 H 2.086763 4.045205 0.000000 14 H 5.871882 6.046477 4.105543 0.000000 15 H 6.004656 4.864774 4.895366 2.498069 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8882407 1.2320400 0.9375283 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1903245396 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 off. 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-13362/138611/Gau-16077.chk" B after Tr= -0.000513 -0.000263 0.000417 Rot= 1.000000 -0.000005 -0.000022 -0.000024 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986583381 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000558917 -0.000017343 0.000672049 2 6 0.001111072 -0.000016898 -0.001312922 3 6 -0.001155181 0.000093522 0.001343802 4 6 0.000602758 -0.000061072 -0.000701116 5 6 0.000005591 0.000003822 0.000004272 6 6 -0.000003550 0.000005493 0.000000858 7 7 -0.000002866 -0.000002864 0.000002768 8 6 -0.000001547 0.000000753 -0.000004304 9 1 0.000006736 -0.000000084 -0.000000081 10 1 -0.000000110 -0.000005557 -0.000002909 11 1 0.000000137 -0.000002025 -0.000002865 12 8 0.000003688 -0.000004158 -0.000003586 13 1 -0.000007011 -0.000000234 0.000004160 14 1 -0.000002115 0.000005164 0.000001224 15 1 0.000001315 0.000001480 -0.000001350 ------------------------------------------------------------------- Cartesian Forces: Max 0.001343802 RMS 0.000414484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000914256 RMS 0.000167892 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 72 out of 73 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= -2.54D-07 DEPred=-2.41D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 5.42D-03 DXMaxT set to 4.08D-01 ITU= 0 1 0 Eigenvalues --- 0.00524 0.01419 0.01664 0.01740 0.01888 Eigenvalues --- 0.02404 0.02773 0.03016 0.03524 0.03756 Eigenvalues --- 0.04040 0.11280 0.11928 0.12266 0.13606 Eigenvalues --- 0.13981 0.15673 0.20159 0.20841 0.22782 Eigenvalues --- 0.24343 0.25287 0.26427 0.30294 0.34404 Eigenvalues --- 0.35069 0.35272 0.35459 0.35575 0.42724 Eigenvalues --- 0.44488 0.45716 0.46449 0.48162 0.50201 Eigenvalues --- 0.52461 0.58627 0.892591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.86959151D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06422 -0.06422 Iteration 1 RMS(Cart)= 0.00014149 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59364 0.00000 -0.00002 -0.00002 -0.00004 2.59360 R2 1.91129 0.00000 0.00000 0.00000 -0.00001 1.91128 R3 1.90708 0.00000 0.00000 -0.00001 -0.00001 1.90707 R4 2.84151 0.00000 0.00000 0.00002 0.00002 2.84153 R5 2.31469 0.00000 0.00000 0.00000 0.00001 2.31470 R6 2.64782 0.00000 0.00000 -0.00001 -0.00001 2.64781 R7 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R8 2.52653 0.00000 0.00000 0.00000 0.00000 2.52653 R9 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R10 2.63971 0.00000 0.00000 0.00000 0.00000 2.63971 R11 2.62667 0.00000 0.00000 0.00001 0.00001 2.62668 R12 2.05200 0.00000 0.00000 0.00000 0.00000 2.05200 R13 2.53000 0.00000 0.00000 -0.00001 -0.00001 2.52999 R14 2.05742 0.00000 0.00000 0.00000 0.00000 2.05742 R15 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 A1 2.01262 0.00000 0.00004 0.00009 0.00012 2.01274 A2 2.11813 0.00000 0.00002 0.00014 0.00016 2.11829 A3 2.03392 0.00000 0.00003 0.00009 0.00012 2.03404 A4 2.04139 0.00000 0.00001 -0.00001 -0.00001 2.04139 A5 2.12417 0.00002 0.00002 -0.00001 0.00000 2.12417 A6 2.11696 0.00000 -0.00002 0.00003 0.00000 2.11696 A7 2.17896 0.00000 -0.00003 0.00005 0.00002 2.17898 A8 2.05285 0.00000 0.00003 -0.00004 -0.00001 2.05284 A9 2.05136 0.00000 0.00000 -0.00001 -0.00001 2.05135 A10 2.16671 0.00000 0.00000 0.00000 0.00000 2.16671 A11 2.11245 0.00000 0.00000 0.00002 0.00002 2.11247 A12 2.00373 0.00000 0.00001 -0.00002 -0.00001 2.00372 A13 2.06707 0.00000 0.00000 0.00000 0.00000 2.06706 A14 2.10097 0.00000 0.00001 0.00002 0.00003 2.10100 A15 2.11514 0.00000 -0.00001 -0.00002 -0.00002 2.11512 A16 2.15741 0.00000 0.00000 -0.00001 -0.00001 2.15740 A17 2.10259 0.00000 0.00000 0.00001 0.00001 2.10261 A18 2.02318 0.00000 0.00000 0.00000 0.00000 2.02317 A19 2.04540 0.00000 0.00000 0.00001 0.00001 2.04542 A20 2.07834 0.00000 0.00000 0.00001 0.00001 2.07835 A21 2.06979 0.00000 0.00001 0.00001 0.00001 2.06980 A22 2.13505 0.00000 -0.00001 -0.00001 -0.00002 2.13503 D1 -3.00955 0.00025 0.00003 -0.00020 -0.00017 -3.00972 D2 0.17089 -0.00025 0.00000 -0.00024 -0.00024 0.17065 D3 -0.38957 0.00025 0.00021 0.00047 0.00069 -0.38888 D4 2.79088 -0.00025 0.00019 0.00043 0.00062 2.79149 D5 -0.08726 -0.00091 0.00000 0.00000 0.00000 -0.08727 D6 3.04836 -0.00059 0.00006 -0.00003 0.00004 3.04840 D7 3.01565 -0.00042 0.00003 0.00004 0.00007 3.01572 D8 -0.13191 -0.00009 0.00009 0.00002 0.00011 -0.13181 D9 3.12378 0.00017 0.00006 -0.00002 0.00004 3.12381 D10 -0.04511 0.00019 0.00009 0.00005 0.00014 -0.04497 D11 -0.01185 -0.00015 -0.00001 0.00000 0.00000 -0.01186 D12 3.10245 -0.00014 0.00002 0.00008 0.00010 3.10255 D13 -3.12762 -0.00016 -0.00005 0.00003 -0.00002 -3.12764 D14 0.01435 -0.00018 -0.00007 0.00005 -0.00002 0.01433 D15 0.00845 0.00014 0.00001 0.00001 0.00002 0.00846 D16 -3.13276 0.00012 -0.00001 0.00003 0.00001 -3.13275 D17 0.00409 0.00006 0.00000 -0.00001 0.00000 0.00409 D18 -3.11174 0.00005 -0.00002 -0.00007 -0.00010 -3.11183 D19 -0.01000 -0.00004 0.00001 0.00001 0.00002 -0.00998 D20 3.13463 0.00001 0.00001 0.00002 0.00003 3.13466 D21 3.13364 -0.00005 0.00001 0.00000 0.00001 3.13365 D22 -0.00492 -0.00001 0.00001 0.00001 0.00002 -0.00490 D23 0.00159 -0.00006 -0.00001 -0.00001 -0.00003 0.00157 D24 -3.14040 -0.00003 0.00001 -0.00003 -0.00002 -3.14042 D25 3.14112 -0.00004 -0.00001 -0.00001 -0.00001 3.14110 D26 -0.00087 -0.00002 0.00002 -0.00003 -0.00001 -0.00089 D27 0.00717 0.00004 -0.00001 0.00000 -0.00001 0.00716 D28 -3.13733 -0.00001 -0.00001 -0.00001 -0.00002 -3.13735 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000649 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-5.625105D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3725 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0114 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0092 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5037 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2249 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4012 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3997 -DE/DX = 0.0 ! ! R8 R(4,7) 1.337 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3969 -DE/DX = 0.0 ! ! R11 R(5,8) 1.39 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3388 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0887 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0851 -DE/DX = 0.0 ! ! A1 A(2,1,10) 115.3146 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.3599 -DE/DX = 0.0 ! ! A3 A(10,1,11) 116.535 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.9633 -DE/DX = 0.0 ! ! A5 A(1,2,12) 121.7057 -DE/DX = 0.0 ! ! A6 A(3,2,12) 121.2926 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.8453 -DE/DX = 0.0 ! ! A8 A(2,3,8) 117.6198 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.534 -DE/DX = 0.0 ! ! A10 A(3,4,7) 124.1433 -DE/DX = 0.0 ! ! A11 A(3,4,13) 121.0345 -DE/DX = 0.0 ! ! A12 A(7,4,13) 114.8055 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.4343 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.3768 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.1888 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.6104 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.4698 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.9196 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.1929 -DE/DX = 0.0 ! ! A20 A(3,8,5) 119.0803 -DE/DX = 0.0 ! ! A21 A(3,8,9) 118.5901 -DE/DX = 0.0 ! ! A22 A(5,8,9) 122.3295 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -172.4348 -DE/DX = 0.0002 ! ! D2 D(10,1,2,12) 9.7913 -DE/DX = -0.0003 ! ! D3 D(11,1,2,3) -22.3207 -DE/DX = 0.0003 ! ! D4 D(11,1,2,12) 159.9054 -DE/DX = -0.0002 ! ! D5 D(1,2,3,4) -4.9999 -DE/DX = -0.0009 ! ! D6 D(1,2,3,8) 174.6582 -DE/DX = -0.0006 ! ! D7 D(12,2,3,4) 172.7838 -DE/DX = -0.0004 ! ! D8 D(12,2,3,8) -7.5581 -DE/DX = -0.0001 ! ! D9 D(2,3,4,7) 178.9792 -DE/DX = 0.0002 ! ! D10 D(2,3,4,13) -2.5846 -DE/DX = 0.0002 ! ! D11 D(8,3,4,7) -0.6791 -DE/DX = -0.0002 ! ! D12 D(8,3,4,13) 177.7571 -DE/DX = -0.0001 ! ! D13 D(2,3,8,5) -179.1996 -DE/DX = -0.0002 ! ! D14 D(2,3,8,9) 0.8223 -DE/DX = -0.0002 ! ! D15 D(4,3,8,5) 0.4839 -DE/DX = 0.0001 ! ! D16 D(4,3,8,9) -179.4942 -DE/DX = 0.0001 ! ! D17 D(3,4,7,6) 0.2345 -DE/DX = 0.0001 ! ! D18 D(13,4,7,6) -178.2894 -DE/DX = 0.0 ! ! D19 D(8,5,6,7) -0.5731 -DE/DX = 0.0 ! ! D20 D(8,5,6,14) 179.6008 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) 179.5443 -DE/DX = -0.0001 ! ! D22 D(15,5,6,14) -0.2817 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) 0.0911 -DE/DX = -0.0001 ! ! D24 D(6,5,8,9) -179.9316 -DE/DX = 0.0 ! ! D25 D(15,5,8,3) 179.9727 -DE/DX = 0.0 ! ! D26 D(15,5,8,9) -0.0501 -DE/DX = 0.0 ! ! D27 D(5,6,7,4) 0.4109 -DE/DX = 0.0 ! ! D28 D(14,6,7,4) -179.7558 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01251619 RMS(Int)= 0.00798145 Iteration 2 RMS(Cart)= 0.00019635 RMS(Int)= 0.00798073 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00798073 Iteration 1 RMS(Cart)= 0.00680340 RMS(Int)= 0.00433779 Iteration 2 RMS(Cart)= 0.00369935 RMS(Int)= 0.00484555 Iteration 3 RMS(Cart)= 0.00201078 RMS(Int)= 0.00547095 Iteration 4 RMS(Cart)= 0.00109269 RMS(Int)= 0.00588169 Iteration 5 RMS(Cart)= 0.00059370 RMS(Int)= 0.00612122 Iteration 6 RMS(Cart)= 0.00032255 RMS(Int)= 0.00625557 Iteration 7 RMS(Cart)= 0.00017523 RMS(Int)= 0.00632971 Iteration 8 RMS(Cart)= 0.00009519 RMS(Int)= 0.00637032 Iteration 9 RMS(Cart)= 0.00005171 RMS(Int)= 0.00639247 Iteration 10 RMS(Cart)= 0.00002809 RMS(Int)= 0.00640453 Iteration 11 RMS(Cart)= 0.00001526 RMS(Int)= 0.00641109 Iteration 12 RMS(Cart)= 0.00000829 RMS(Int)= 0.00641466 Iteration 13 RMS(Cart)= 0.00000450 RMS(Int)= 0.00641660 Iteration 14 RMS(Cart)= 0.00000245 RMS(Int)= 0.00641765 Iteration 15 RMS(Cart)= 0.00000133 RMS(Int)= 0.00641822 Iteration 16 RMS(Cart)= 0.00000072 RMS(Int)= 0.00641853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.333522 0.634267 0.416942 2 6 0 0.301726 -0.433611 1.000098 3 6 0 1.444045 -0.122487 1.927142 4 6 0 1.898778 1.167239 2.232640 5 6 0 3.109609 -0.942882 3.455782 6 6 0 3.478049 0.384794 3.685059 7 7 0 2.891907 1.430049 3.088302 8 6 0 2.073079 -1.197789 2.565461 9 1 0 1.732955 -2.204131 2.343818 10 1 0 -1.157279 0.405174 -0.123321 11 1 0 -0.309652 1.552346 0.835440 12 8 0 0.014025 -1.587911 0.708197 13 1 0 1.466364 2.043681 1.751393 14 1 0 4.280823 0.622709 4.380977 15 1 0 3.623269 -1.751447 3.967159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.372580 0.000000 3 C 2.452168 1.503696 0.000000 4 C 2.926429 2.575356 1.401252 0.000000 5 C 4.855626 3.764831 2.404973 2.723014 0.000000 6 C 5.027017 4.238848 2.735833 2.283821 1.396797 7 N 4.262960 3.813511 2.419704 1.336986 2.411067 8 C 3.710026 2.484355 1.399788 2.394683 1.389980 9 H 4.004957 2.643622 2.142505 3.377277 2.173107 10 H 1.011406 2.023444 3.354059 3.933292 5.730059 11 H 1.009247 2.084448 2.659386 2.641522 4.978324 12 O 2.267971 1.224903 2.382909 3.669752 4.189025 13 H 2.647035 2.838627 2.173401 1.089372 3.811136 14 H 6.083247 5.327229 3.824125 3.253614 2.163054 15 H 5.826823 4.644652 3.400617 3.808038 1.085877 6 7 8 9 10 6 C 0.000000 7 N 1.338745 0.000000 8 C 2.394162 2.801674 0.000000 9 H 3.398061 3.886476 1.085143 0.000000 10 H 5.999203 5.268852 4.498249 4.609631 0.000000 11 H 4.881617 3.916673 4.029097 4.534156 1.718633 12 O 4.975213 4.801583 2.800237 2.451470 2.456779 13 H 3.246205 2.048425 3.396754 4.297202 3.617010 14 H 1.088738 2.062013 3.388871 4.316558 7.064629 15 H 2.159675 3.380710 2.162033 2.532479 6.651066 11 12 13 14 15 11 H 0.000000 12 O 3.159458 0.000000 13 H 2.057817 4.047963 0.000000 14 H 5.874310 6.048283 4.105491 0.000000 15 H 6.015861 4.865616 4.895392 2.498047 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8898471 1.2324737 0.9368708 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1970140188 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 off. 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 Initial guess from the checkpoint file: "/scratch/webmo-13362/138611/Gau-16077.chk" B after Tr= -0.021062 -0.007782 0.020331 Rot= 0.999997 0.001621 -0.001423 0.001164 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986271113 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001623248 0.000210764 0.002017223 2 6 0.005140079 0.000140412 -0.006858725 3 6 -0.003467454 0.000115660 0.004475960 4 6 0.001211330 -0.000260730 -0.001195867 5 6 0.000115546 -0.000031897 -0.000129827 6 6 -0.000043662 -0.000045048 0.000132114 7 7 -0.000172355 0.000110588 -0.000169208 8 6 0.000349900 -0.000045913 -0.000508334 9 1 -0.000067693 0.000007705 0.000041852 10 1 -0.000110470 0.000008180 0.000094769 11 1 -0.000282903 -0.000055727 -0.000119126 12 8 -0.001225200 -0.000296201 0.002023874 13 1 0.000165155 0.000127920 0.000223407 14 1 0.000017845 0.000009421 -0.000028498 15 1 -0.000006870 0.000004867 0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.006858725 RMS 0.001644370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002343587 RMS 0.000585778 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 73 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00524 0.01421 0.01664 0.01740 0.01889 Eigenvalues --- 0.02403 0.02774 0.03016 0.03524 0.03758 Eigenvalues --- 0.04040 0.11277 0.11927 0.12263 0.13606 Eigenvalues --- 0.13980 0.15673 0.20133 0.20829 0.22775 Eigenvalues --- 0.24338 0.25256 0.26421 0.30289 0.34388 Eigenvalues --- 0.35068 0.35270 0.35458 0.35567 0.42717 Eigenvalues --- 0.44486 0.45712 0.46449 0.48161 0.50203 Eigenvalues --- 0.52466 0.58627 0.892601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.46203503D-04 EMin= 5.23832749D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01902560 RMS(Int)= 0.00030475 Iteration 2 RMS(Cart)= 0.00035214 RMS(Int)= 0.00006918 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00006918 Iteration 1 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59380 0.00022 0.00000 -0.00209 -0.00209 2.59171 R2 1.91128 0.00004 0.00000 -0.00035 -0.00035 1.91093 R3 1.90720 -0.00010 0.00000 -0.00081 -0.00081 1.90639 R4 2.84157 0.00030 0.00000 0.00146 0.00146 2.84304 R5 2.31473 0.00008 0.00000 0.00037 0.00037 2.31510 R6 2.64798 0.00013 0.00000 -0.00016 -0.00016 2.64782 R7 2.64522 -0.00002 0.00000 0.00004 0.00005 2.64526 R8 2.52654 -0.00016 0.00000 -0.00027 -0.00027 2.52627 R9 2.05861 -0.00006 0.00000 0.00020 0.00020 2.05882 R10 2.63956 -0.00003 0.00000 -0.00014 -0.00014 2.63942 R11 2.62668 -0.00002 0.00000 -0.00002 -0.00002 2.62666 R12 2.05201 -0.00001 0.00000 -0.00002 -0.00002 2.05199 R13 2.52986 0.00005 0.00000 0.00012 0.00011 2.52997 R14 2.05742 0.00000 0.00000 -0.00002 -0.00002 2.05740 R15 2.05062 0.00001 0.00000 -0.00016 -0.00016 2.05046 A1 2.01271 -0.00015 0.00000 0.00246 0.00235 2.01505 A2 2.11836 0.00027 0.00000 0.00732 0.00721 2.12557 A3 2.03400 -0.00018 0.00000 0.00274 0.00261 2.03661 A4 2.04041 0.00096 0.00000 0.00468 0.00440 2.04481 A5 2.12141 0.00018 0.00000 0.00110 0.00082 2.12223 A6 2.11803 -0.00092 0.00000 -0.00241 -0.00270 2.11533 A7 2.17898 0.00070 0.00000 0.00422 0.00415 2.18313 A8 2.05282 -0.00057 0.00000 -0.00291 -0.00297 2.04985 A9 2.05082 -0.00010 0.00000 -0.00070 -0.00073 2.05009 A10 2.16701 0.00004 0.00000 0.00044 0.00045 2.16745 A11 2.11225 0.00029 0.00000 0.00304 0.00303 2.11528 A12 2.00361 -0.00032 0.00000 -0.00332 -0.00333 2.00028 A13 2.06707 -0.00002 0.00000 -0.00006 -0.00006 2.06702 A14 2.10098 0.00002 0.00000 0.00028 0.00028 2.10126 A15 2.11512 0.00001 0.00000 -0.00022 -0.00022 2.11490 A16 2.15733 -0.00003 0.00000 -0.00034 -0.00035 2.15698 A17 2.10264 0.00002 0.00000 0.00042 0.00042 2.10306 A18 2.02321 0.00001 0.00000 -0.00007 -0.00007 2.02315 A19 2.04545 0.00004 0.00000 0.00015 0.00015 2.04560 A20 2.07867 0.00008 0.00000 0.00052 0.00053 2.07920 A21 2.06964 -0.00007 0.00000 -0.00089 -0.00090 2.06874 A22 2.13487 -0.00002 0.00000 0.00038 0.00037 2.13524 D1 -3.03356 0.00148 0.00000 0.02289 0.02290 -3.01066 D2 0.19450 -0.00131 0.00000 -0.02074 -0.02079 0.17371 D3 -0.41275 0.00128 0.00000 0.04906 0.04911 -0.36364 D4 2.81531 -0.00150 0.00000 0.00543 0.00542 2.82073 D5 0.00000 -0.00234 0.00000 0.00000 0.00001 0.00000 D6 3.10439 -0.00149 0.00000 0.02004 0.02006 3.12446 D7 3.05530 0.00049 0.00000 0.04372 0.04369 3.09899 D8 -0.12349 0.00135 0.00000 0.06377 0.06375 -0.05974 D9 3.10728 0.00046 0.00000 0.01177 0.01181 3.11909 D10 -0.06286 0.00053 0.00000 0.01911 0.01915 -0.04371 D11 0.00285 -0.00038 0.00000 -0.00821 -0.00821 -0.00536 D12 3.11590 -0.00032 0.00000 -0.00087 -0.00087 3.11503 D13 -3.11247 -0.00049 0.00000 -0.01215 -0.01211 -3.12457 D14 0.03150 -0.00053 0.00000 -0.01461 -0.01458 0.01693 D15 -0.00529 0.00032 0.00000 0.00651 0.00651 0.00121 D16 3.13868 0.00028 0.00000 0.00404 0.00403 -3.14047 D17 -0.00200 0.00018 0.00000 0.00504 0.00504 0.00305 D18 -3.11664 0.00011 0.00000 -0.00198 -0.00195 -3.11859 D19 -0.00637 -0.00013 0.00000 -0.00096 -0.00096 -0.00733 D20 3.13420 0.00001 0.00000 0.00143 0.00142 3.13562 D21 3.13865 -0.00013 0.00000 -0.00162 -0.00162 3.13703 D22 -0.00396 0.00001 0.00000 0.00076 0.00076 -0.00320 D23 0.00695 -0.00009 0.00000 -0.00232 -0.00232 0.00463 D24 -3.13711 -0.00005 0.00000 0.00024 0.00025 -3.13686 D25 -3.13810 -0.00009 0.00000 -0.00165 -0.00165 -3.13975 D26 0.00102 -0.00005 0.00000 0.00091 0.00092 0.00194 D27 0.00377 0.00009 0.00000 -0.00029 -0.00029 0.00349 D28 -3.13684 -0.00005 0.00000 -0.00257 -0.00257 -3.13942 Item Value Threshold Converged? Maximum Force 0.001575 0.000450 NO RMS Force 0.000401 0.000300 NO Maximum Displacement 0.084737 0.001800 NO RMS Displacement 0.019032 0.001200 NO Predicted change in Energy=-1.245162D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.331096 0.627994 0.404756 2 6 0 0.303054 -0.433134 0.998725 3 6 0 1.437362 -0.118412 1.935595 4 6 0 1.892209 1.170177 2.245315 5 6 0 3.114244 -0.943946 3.449640 6 6 0 3.478587 0.383256 3.687591 7 7 0 2.886595 1.430509 3.100051 8 6 0 2.075190 -1.195897 2.561437 9 1 0 1.737527 -2.201537 2.333352 10 1 0 -1.161100 0.397270 -0.124796 11 1 0 -0.284008 1.558919 0.790599 12 8 0 -0.007593 -1.590616 0.744551 13 1 0 1.456053 2.050805 1.774968 14 1 0 4.284000 0.619271 4.381085 15 1 0 3.633153 -1.754659 3.952219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.371473 0.000000 3 C 2.455206 1.504470 0.000000 4 C 2.936784 2.578760 1.401169 0.000000 5 C 4.859288 3.764400 2.405363 2.722735 0.000000 6 C 5.034936 4.240342 2.736377 2.283856 1.396721 7 N 4.273427 3.816205 2.419791 1.336843 2.410824 8 C 3.710534 2.482810 1.399813 2.394101 1.389970 9 H 4.000617 2.639355 2.141896 3.376408 2.173243 10 H 1.011221 2.023763 3.356061 3.941765 5.731843 11 H 1.008818 2.087159 2.662249 2.646363 4.988281 12 O 2.267674 1.225100 2.381987 3.671991 4.181095 13 H 2.663789 2.846386 2.175237 1.089479 3.810860 14 H 6.091829 5.328776 3.824650 3.253564 2.163230 15 H 5.828962 4.643179 3.400819 3.807764 1.085867 6 7 8 9 10 6 C 0.000000 7 N 1.338805 0.000000 8 C 2.394048 2.801159 0.000000 9 H 3.398000 3.885865 1.085059 0.000000 10 H 6.005097 5.277410 4.497511 4.604165 0.000000 11 H 4.892021 3.924637 4.036173 4.539573 1.719497 12 O 4.971026 4.801239 2.791928 2.437818 2.457241 13 H 3.244918 2.046231 3.397490 4.298074 3.632186 14 H 1.088728 2.062013 3.388922 4.316792 7.071165 15 H 2.159768 3.380656 2.161882 2.532553 6.651143 11 12 13 14 15 11 H 0.000000 12 O 3.161977 0.000000 13 H 2.058822 4.057581 0.000000 14 H 5.885680 6.043654 4.103464 0.000000 15 H 6.026590 4.855004 4.895073 2.498615 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8915831 1.2317825 0.9361384 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1606268389 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 off. 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-13362/138611/Gau-16077.chk" B after Tr= -0.011009 -0.005703 0.013155 Rot= 0.999999 0.001163 -0.000705 0.000664 Ang= 0.17 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986396973 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000680144 0.000062339 0.000780780 2 6 0.001312020 -0.000072619 -0.001593435 3 6 -0.001375692 0.000033549 0.001622418 4 6 0.000660752 0.000018226 -0.000869827 5 6 -0.000010483 -0.000017540 -0.000015495 6 6 0.000008543 -0.000001873 0.000012066 7 7 0.000017518 -0.000021979 0.000003884 8 6 0.000041524 0.000016505 -0.000011384 9 1 -0.000001391 -0.000017617 0.000013262 10 1 -0.000007198 -0.000014529 0.000000208 11 1 0.000061698 0.000033627 -0.000000871 12 8 0.000036386 0.000004533 0.000039951 13 1 -0.000071543 -0.000028094 0.000009048 14 1 -0.000004081 -0.000003910 0.000003306 15 1 0.000012093 0.000009382 0.000006091 ------------------------------------------------------------------- Cartesian Forces: Max 0.001622418 RMS 0.000496207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001036231 RMS 0.000193194 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 73 out of 73 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= -1.26D-04 DEPred=-1.25D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 6.8567D-01 3.1414D-01 Trust test= 1.01D+00 RLast= 1.05D-01 DXMaxT set to 4.08D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00514 0.01394 0.01667 0.01740 0.01892 Eigenvalues --- 0.02406 0.02775 0.03017 0.03521 0.03762 Eigenvalues --- 0.04057 0.11283 0.11928 0.12267 0.13621 Eigenvalues --- 0.13986 0.15674 0.20160 0.20838 0.22782 Eigenvalues --- 0.24350 0.25312 0.26478 0.30364 0.34417 Eigenvalues --- 0.35074 0.35281 0.35465 0.35593 0.42732 Eigenvalues --- 0.44485 0.45713 0.46449 0.48206 0.50198 Eigenvalues --- 0.52462 0.58633 0.892601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.97589090D-07 EMin= 5.14360887D-03 Quartic linear search produced a step of 0.02690. Iteration 1 RMS(Cart)= 0.00209527 RMS(Int)= 0.00000664 Iteration 2 RMS(Cart)= 0.00000496 RMS(Int)= 0.00000348 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000348 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59171 0.00002 -0.00006 -0.00035 -0.00041 2.59130 R2 1.91093 0.00001 -0.00001 -0.00009 -0.00010 1.91083 R3 1.90639 0.00004 -0.00002 -0.00007 -0.00009 1.90630 R4 2.84304 -0.00007 0.00004 -0.00006 -0.00002 2.84302 R5 2.31510 -0.00002 0.00001 0.00002 0.00003 2.31513 R6 2.64782 -0.00003 0.00000 -0.00001 -0.00002 2.64781 R7 2.64526 0.00002 0.00000 -0.00001 0.00000 2.64526 R8 2.52627 0.00002 -0.00001 0.00002 0.00001 2.52628 R9 2.05882 0.00000 0.00001 0.00000 0.00000 2.05882 R10 2.63942 0.00000 0.00000 0.00000 0.00000 2.63942 R11 2.62666 -0.00001 0.00000 -0.00002 -0.00002 2.62665 R12 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 R13 2.52997 0.00002 0.00000 0.00000 0.00000 2.52998 R14 2.05740 0.00000 0.00000 -0.00001 -0.00001 2.05739 R15 2.05046 0.00001 0.00000 0.00004 0.00003 2.05050 A1 2.01505 0.00001 0.00006 0.00107 0.00112 2.01617 A2 2.12557 -0.00002 0.00019 0.00099 0.00117 2.12674 A3 2.03661 0.00003 0.00007 0.00121 0.00127 2.03788 A4 2.04481 -0.00007 0.00012 -0.00005 0.00006 2.04487 A5 2.12223 0.00012 0.00002 0.00023 0.00024 2.12247 A6 2.11533 -0.00002 -0.00007 -0.00016 -0.00024 2.11509 A7 2.18313 -0.00013 0.00011 -0.00033 -0.00022 2.18292 A8 2.04985 0.00010 -0.00008 0.00028 0.00020 2.05004 A9 2.05009 0.00004 -0.00002 0.00006 0.00004 2.05013 A10 2.16745 -0.00004 0.00001 -0.00005 -0.00004 2.16741 A11 2.11528 -0.00004 0.00008 -0.00018 -0.00010 2.11518 A12 2.00028 0.00007 -0.00009 0.00024 0.00015 2.00043 A13 2.06702 0.00000 0.00000 0.00001 0.00000 2.06702 A14 2.10126 -0.00001 0.00001 -0.00009 -0.00008 2.10118 A15 2.11490 0.00002 -0.00001 0.00009 0.00008 2.11498 A16 2.15698 0.00001 -0.00001 0.00001 0.00000 2.15698 A17 2.10306 -0.00001 0.00001 -0.00005 -0.00004 2.10302 A18 2.02315 0.00000 0.00000 0.00004 0.00004 2.02318 A19 2.04560 0.00001 0.00000 0.00001 0.00001 2.04562 A20 2.07920 -0.00001 0.00001 -0.00003 -0.00002 2.07918 A21 2.06874 0.00002 -0.00002 0.00012 0.00009 2.06883 A22 2.13524 -0.00001 0.00001 -0.00008 -0.00007 2.13517 D1 -3.01066 0.00030 0.00062 -0.00076 -0.00014 -3.01080 D2 0.17371 -0.00028 -0.00056 -0.00099 -0.00155 0.17216 D3 -0.36364 0.00034 0.00132 0.00669 0.00801 -0.35563 D4 2.82073 -0.00025 0.00015 0.00645 0.00660 2.82733 D5 0.00000 -0.00104 0.00000 0.00000 0.00000 0.00000 D6 3.12446 -0.00065 0.00054 0.00108 0.00162 3.12607 D7 3.09899 -0.00045 0.00118 0.00024 0.00142 3.10041 D8 -0.05974 -0.00006 0.00171 0.00132 0.00304 -0.05670 D9 3.11909 0.00022 0.00032 0.00138 0.00170 3.12079 D10 -0.04371 0.00025 0.00052 0.00225 0.00277 -0.04094 D11 -0.00536 -0.00017 -0.00022 0.00030 0.00008 -0.00528 D12 3.11503 -0.00014 -0.00002 0.00117 0.00115 3.11617 D13 -3.12457 -0.00019 -0.00033 -0.00106 -0.00138 -3.12596 D14 0.01693 -0.00022 -0.00039 -0.00122 -0.00161 0.01531 D15 0.00121 0.00016 0.00017 -0.00007 0.00011 0.00132 D16 -3.14047 0.00013 0.00011 -0.00023 -0.00012 -3.14060 D17 0.00305 0.00007 0.00014 -0.00016 -0.00003 0.00302 D18 -3.11859 0.00004 -0.00005 -0.00097 -0.00103 -3.11962 D19 -0.00733 -0.00004 -0.00003 0.00044 0.00041 -0.00692 D20 3.13562 0.00000 0.00004 0.00030 0.00034 3.13597 D21 3.13703 -0.00006 -0.00004 0.00029 0.00025 3.13728 D22 -0.00320 -0.00001 0.00002 0.00016 0.00018 -0.00302 D23 0.00463 -0.00006 -0.00006 -0.00027 -0.00034 0.00430 D24 -3.13686 -0.00004 0.00001 -0.00010 -0.00010 -3.13696 D25 -3.13975 -0.00005 -0.00004 -0.00013 -0.00017 -3.13993 D26 0.00194 -0.00002 0.00002 0.00004 0.00007 0.00200 D27 0.00349 0.00004 -0.00001 -0.00022 -0.00023 0.00326 D28 -3.13942 0.00000 -0.00007 -0.00009 -0.00016 -3.13958 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.008783 0.001800 NO RMS Displacement 0.002095 0.001200 NO Predicted change in Energy=-5.870002D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.331108 0.627588 0.404885 2 6 0 0.302583 -0.433338 0.999203 3 6 0 1.436281 -0.118647 1.936804 4 6 0 1.890737 1.170043 2.246639 5 6 0 3.114738 -0.943990 3.449169 6 6 0 3.478827 0.383276 3.687138 7 7 0 2.885787 1.430488 3.100576 8 6 0 2.075146 -1.196090 2.561653 9 1 0 1.737752 -2.201842 2.333580 10 1 0 -1.160785 0.397911 -0.125534 11 1 0 -0.279360 1.560129 0.786072 12 8 0 -0.008655 -1.590921 0.746144 13 1 0 1.452955 2.050637 1.777740 14 1 0 4.284868 0.619347 4.379878 15 1 0 3.634411 -1.754590 3.951144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.371256 0.000000 3 C 2.455057 1.504459 0.000000 4 C 2.936480 2.578597 1.401160 0.000000 5 C 4.859155 3.764481 2.405340 2.722754 0.000000 6 C 5.034728 4.240328 2.736346 2.283871 1.396719 7 N 4.273150 3.816092 2.419763 1.336849 2.410826 8 C 3.710460 2.482946 1.399810 2.394123 1.389961 9 H 4.000715 2.639673 2.141966 3.376473 2.173206 10 H 1.011168 2.024217 3.356311 3.941470 5.732304 11 H 1.008769 2.087582 2.661935 2.644759 4.988247 12 O 2.267645 1.225114 2.381827 3.671797 4.180963 13 H 2.663209 2.845981 2.175172 1.089480 3.810904 14 H 6.091623 5.328762 3.824617 3.253588 2.163202 15 H 5.828899 4.643354 3.400831 3.807783 1.085869 6 7 8 9 10 6 C 0.000000 7 N 1.338807 0.000000 8 C 2.394042 2.801158 0.000000 9 H 3.397985 3.885883 1.085076 0.000000 10 H 6.005222 5.277192 4.498118 4.605157 0.000000 11 H 4.891334 3.923251 4.036476 4.540479 1.720083 12 O 4.970858 4.801047 2.791808 2.437850 2.458186 13 H 3.245004 2.046335 3.397482 4.298098 3.631197 14 H 1.088724 2.062035 3.388897 4.316740 7.071273 15 H 2.159717 3.380625 2.161924 2.532561 6.651802 11 12 13 14 15 11 H 0.000000 12 O 3.162909 0.000000 13 H 2.055461 4.057270 0.000000 14 H 5.884955 6.043479 4.103589 0.000000 15 H 6.026828 4.854971 4.895119 2.498497 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8914869 1.2319022 0.9361727 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1680939805 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 off. 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-13362/138611/Gau-16077.chk" B after Tr= -0.001383 -0.000509 0.001290 Rot= 1.000000 0.000005 -0.000085 -0.000036 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986397668 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000627444 0.000049337 0.000728278 2 6 0.001220000 -0.000101894 -0.001421893 3 6 -0.001253559 0.000085246 0.001479580 4 6 0.000649966 -0.000038643 -0.000778016 5 6 -0.000002755 -0.000001864 -0.000005844 6 6 0.000001509 0.000000123 0.000004040 7 7 0.000000144 0.000003667 -0.000001302 8 6 0.000004931 -0.000000626 0.000005925 9 1 0.000004230 -0.000000323 -0.000004436 10 1 0.000000457 -0.000005588 -0.000005764 11 1 0.000007887 0.000004419 -0.000004889 12 8 0.000007181 0.000001198 -0.000011570 13 1 -0.000015872 -0.000002259 0.000012534 14 1 -0.000002651 0.000003053 0.000003041 15 1 0.000005977 0.000004155 0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.001479580 RMS 0.000453264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000990305 RMS 0.000181883 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 73 out of 73 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= -6.95D-07 DEPred=-5.87D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.21D-02 DXMaxT set to 4.08D-01 ITU= 0 1 0 Eigenvalues --- 0.00409 0.01384 0.01666 0.01759 0.01890 Eigenvalues --- 0.02405 0.02764 0.03014 0.03518 0.03774 Eigenvalues --- 0.04124 0.11275 0.11918 0.12279 0.13630 Eigenvalues --- 0.14014 0.15680 0.20275 0.20850 0.22822 Eigenvalues --- 0.24353 0.25294 0.26445 0.30338 0.34490 Eigenvalues --- 0.35082 0.35304 0.35466 0.35683 0.42752 Eigenvalues --- 0.44484 0.45696 0.46446 0.48338 0.50172 Eigenvalues --- 0.52459 0.58628 0.892681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.52790358D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23019 -0.23019 Iteration 1 RMS(Cart)= 0.00063531 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000091 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59130 0.00002 -0.00009 -0.00003 -0.00012 2.59117 R2 1.91083 0.00000 -0.00002 -0.00001 -0.00004 1.91079 R3 1.90630 0.00000 -0.00002 -0.00002 -0.00004 1.90625 R4 2.84302 0.00000 0.00000 0.00003 0.00003 2.84304 R5 2.31513 0.00000 0.00001 0.00001 0.00001 2.31514 R6 2.64781 0.00000 0.00000 0.00000 0.00000 2.64780 R7 2.64526 0.00000 0.00000 0.00001 0.00001 2.64527 R8 2.52628 0.00000 0.00000 0.00000 0.00000 2.52628 R9 2.05882 0.00000 0.00000 0.00000 0.00000 2.05882 R10 2.63942 0.00000 0.00000 0.00000 0.00000 2.63942 R11 2.62665 0.00000 0.00000 0.00000 0.00000 2.62664 R12 2.05199 0.00000 0.00000 0.00000 0.00000 2.05200 R13 2.52998 0.00001 0.00000 0.00000 0.00000 2.52998 R14 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R15 2.05050 0.00000 0.00001 -0.00001 0.00000 2.05050 A1 2.01617 0.00000 0.00026 0.00017 0.00042 2.01659 A2 2.12674 0.00000 0.00027 0.00029 0.00055 2.12729 A3 2.03788 0.00000 0.00029 0.00017 0.00046 2.03834 A4 2.04487 0.00000 0.00001 0.00002 0.00004 2.04490 A5 2.12247 0.00002 0.00006 -0.00007 -0.00001 2.12246 A6 2.11509 0.00000 -0.00006 0.00004 -0.00002 2.11507 A7 2.18292 -0.00001 -0.00005 0.00009 0.00004 2.18296 A8 2.05004 0.00001 0.00005 -0.00007 -0.00002 2.05002 A9 2.05013 0.00001 0.00001 -0.00003 -0.00002 2.05011 A10 2.16741 0.00000 -0.00001 0.00002 0.00001 2.16742 A11 2.11518 0.00000 -0.00002 0.00005 0.00003 2.11521 A12 2.00043 0.00000 0.00004 -0.00007 -0.00004 2.00040 A13 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 A14 2.10118 0.00000 -0.00002 -0.00001 -0.00003 2.10115 A15 2.11498 0.00000 0.00002 0.00001 0.00003 2.11501 A16 2.15698 0.00000 0.00000 -0.00001 -0.00001 2.15697 A17 2.10302 0.00000 -0.00001 0.00002 0.00001 2.10303 A18 2.02318 0.00000 0.00001 -0.00001 0.00000 2.02319 A19 2.04562 0.00000 0.00000 0.00000 0.00000 2.04562 A20 2.07918 0.00000 0.00000 0.00002 0.00001 2.07920 A21 2.06883 0.00000 0.00002 -0.00003 -0.00001 2.06882 A22 2.13517 0.00000 -0.00002 0.00002 0.00000 2.13517 D1 -3.01080 0.00027 -0.00003 -0.00064 -0.00068 -3.01148 D2 0.17216 -0.00027 -0.00036 -0.00051 -0.00087 0.17129 D3 -0.35563 0.00028 0.00184 0.00079 0.00264 -0.35299 D4 2.82733 -0.00026 0.00152 0.00092 0.00244 2.82978 D5 0.00000 -0.00099 0.00000 0.00000 0.00000 0.00000 D6 3.12607 -0.00063 0.00037 -0.00006 0.00031 3.12639 D7 3.10041 -0.00045 0.00033 -0.00013 0.00019 3.10060 D8 -0.05670 -0.00010 0.00070 -0.00019 0.00051 -0.05619 D9 3.12079 0.00019 0.00039 0.00007 0.00046 3.12126 D10 -0.04094 0.00021 0.00064 0.00018 0.00082 -0.04012 D11 -0.00528 -0.00017 0.00002 0.00013 0.00015 -0.00513 D12 3.11617 -0.00014 0.00026 0.00024 0.00051 3.11668 D13 -3.12596 -0.00017 -0.00032 -0.00003 -0.00035 -3.12630 D14 0.01531 -0.00020 -0.00037 0.00006 -0.00031 0.01500 D15 0.00132 0.00016 0.00003 -0.00008 -0.00005 0.00127 D16 -3.14060 0.00013 -0.00003 0.00001 -0.00002 -3.14062 D17 0.00302 0.00007 -0.00001 -0.00008 -0.00009 0.00294 D18 -3.11962 0.00005 -0.00024 -0.00019 -0.00042 -3.12004 D19 -0.00692 -0.00004 0.00009 0.00006 0.00015 -0.00677 D20 3.13597 0.00000 0.00008 0.00003 0.00011 3.13608 D21 3.13728 -0.00006 0.00006 0.00005 0.00011 3.13739 D22 -0.00302 -0.00001 0.00004 0.00002 0.00006 -0.00295 D23 0.00430 -0.00006 -0.00008 -0.00001 -0.00008 0.00421 D24 -3.13696 -0.00004 -0.00002 -0.00010 -0.00012 -3.13707 D25 -3.13993 -0.00005 -0.00004 0.00000 -0.00004 -3.13996 D26 0.00200 -0.00002 0.00002 -0.00009 -0.00007 0.00193 D27 0.00326 0.00004 -0.00005 -0.00002 -0.00007 0.00319 D28 -3.13958 0.00000 -0.00004 0.00001 -0.00003 -3.13960 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002820 0.001800 NO RMS Displacement 0.000635 0.001200 YES Predicted change in Energy=-4.333194D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.331323 0.627391 0.405074 2 6 0 0.302382 -0.433414 0.999443 3 6 0 1.435982 -0.118650 1.937160 4 6 0 1.890368 1.170042 2.247078 5 6 0 3.114874 -0.944010 3.449049 6 6 0 3.478981 0.383255 3.686995 7 7 0 2.885663 1.430478 3.100731 8 6 0 2.075094 -1.196101 2.561753 9 1 0 1.737748 -2.201859 2.333631 10 1 0 -1.160620 0.397964 -0.126010 11 1 0 -0.278175 1.560514 0.784579 12 8 0 -0.008873 -1.591029 0.746517 13 1 0 1.452111 2.050703 1.778749 14 1 0 4.285237 0.619320 4.379486 15 1 0 3.634726 -1.754602 3.950854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.371190 0.000000 3 C 2.455042 1.504473 0.000000 4 C 2.936556 2.578636 1.401158 0.000000 5 C 4.859152 3.764491 2.405350 2.722750 0.000000 6 C 5.034781 4.240361 2.736362 2.283875 1.396719 7 N 4.273232 3.816130 2.419767 1.336848 2.410821 8 C 3.710422 2.482944 1.399815 2.394113 1.389959 9 H 4.000630 2.639646 2.141965 3.376463 2.173205 10 H 1.011149 2.024404 3.356472 3.941596 5.732521 11 H 1.008746 2.087813 2.662023 2.644608 4.988469 12 O 2.267585 1.225122 2.381835 3.671827 4.180922 13 H 2.663351 2.846056 2.175189 1.089479 3.810904 14 H 6.091686 5.328796 3.824632 3.253591 2.163206 15 H 5.828893 4.643370 3.400850 3.807779 1.085870 6 7 8 9 10 6 C 0.000000 7 N 1.338808 0.000000 8 C 2.394041 2.801149 0.000000 9 H 3.397985 3.885875 1.085077 0.000000 10 H 6.005424 5.277343 4.498329 4.605372 0.000000 11 H 4.891439 3.923180 4.036725 4.540810 1.720292 12 O 4.970848 4.801059 2.791768 2.437772 2.458438 13 H 3.244994 2.046311 3.397490 4.298112 3.631256 14 H 1.088724 2.062038 3.388899 4.316743 7.071482 15 H 2.159702 3.380613 2.161938 2.532583 6.652046 11 12 13 14 15 11 H 0.000000 12 O 3.163257 0.000000 13 H 2.054884 4.057362 0.000000 14 H 5.885060 6.043466 4.103571 0.000000 15 H 6.027113 4.854930 4.895120 2.498479 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8915287 1.2318920 0.9361612 Standard basis: 6-31G(d) (6D, 7F) 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.1678664483 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 off. 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-13362/138611/Gau-16077.chk" B after Tr= -0.000474 -0.000137 0.000475 Rot= 1.000000 -0.000005 -0.000035 -0.000017 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=60877756. 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) = -416.986397714 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000604636 0.000041761 0.000715937 2 6 0.001200323 -0.000087823 -0.001414650 3 6 -0.001233894 0.000084557 0.001460810 4 6 0.000638465 -0.000043106 -0.000758051 5 6 0.000000710 0.000002211 -0.000002319 6 6 -0.000001094 0.000000644 0.000001344 7 7 -0.000002911 0.000004395 0.000002413 8 6 0.000002614 -0.000001156 0.000001180 9 1 0.000004479 0.000000798 -0.000005165 10 1 0.000000825 -0.000004446 -0.000000989 11 1 -0.000002864 -0.000001563 0.000001359 12 8 0.000002885 -0.000002294 -0.000006003 13 1 -0.000006471 0.000000294 0.000003698 14 1 -0.000002362 0.000003112 0.000002284 15 1 0.000003930 0.000002617 -0.000001849 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460810 RMS 0.000446658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000983614 RMS 0.000180601 Search for a local minimum. Step number 4 out of a maximum of 75 on scan point 73 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.58D-08 DEPred=-4.33D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 4.11D-03 DXMaxT set to 4.08D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00392 0.01383 0.01665 0.01743 0.01889 Eigenvalues --- 0.02391 0.02755 0.03013 0.03515 0.03750 Eigenvalues --- 0.04019 0.11260 0.11888 0.12283 0.13634 Eigenvalues --- 0.14052 0.15683 0.20366 0.20850 0.22845 Eigenvalues --- 0.24300 0.25112 0.26466 0.30411 0.34522 Eigenvalues --- 0.35084 0.35313 0.35468 0.35757 0.42758 Eigenvalues --- 0.44497 0.45716 0.46436 0.48444 0.50182 Eigenvalues --- 0.52466 0.58636 0.892741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.72787888D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12397 -0.14274 0.01877 Iteration 1 RMS(Cart)= 0.00003632 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59117 0.00000 -0.00001 0.00001 0.00000 2.59117 R2 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 R3 1.90625 0.00000 0.00000 0.00000 0.00000 1.90625 R4 2.84304 0.00000 0.00000 -0.00001 -0.00001 2.84303 R5 2.31514 0.00000 0.00000 0.00000 0.00000 2.31515 R6 2.64780 0.00000 0.00000 0.00000 0.00000 2.64781 R7 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R8 2.52628 0.00000 0.00000 0.00000 0.00000 2.52628 R9 2.05882 0.00000 0.00000 0.00000 0.00000 2.05882 R10 2.63942 0.00000 0.00000 0.00000 0.00000 2.63942 R11 2.62664 0.00000 0.00000 0.00000 0.00000 2.62664 R12 2.05200 0.00000 0.00000 0.00000 0.00000 2.05200 R13 2.52998 0.00000 0.00000 0.00000 0.00000 2.52998 R14 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R15 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 A1 2.01659 0.00000 0.00003 -0.00001 0.00002 2.01661 A2 2.12729 0.00000 0.00005 0.00000 0.00005 2.12734 A3 2.03834 0.00000 0.00003 0.00001 0.00004 2.03838 A4 2.04490 0.00000 0.00000 -0.00002 -0.00001 2.04489 A5 2.12246 0.00002 -0.00001 0.00000 -0.00001 2.12245 A6 2.11507 0.00000 0.00000 0.00002 0.00002 2.11509 A7 2.18296 0.00000 0.00001 -0.00001 0.00000 2.18296 A8 2.05002 0.00000 -0.00001 0.00000 -0.00001 2.05001 A9 2.05011 0.00001 0.00000 0.00001 0.00000 2.05012 A10 2.16742 0.00000 0.00000 0.00000 0.00000 2.16743 A11 2.11521 0.00000 0.00001 -0.00001 -0.00001 2.11521 A12 2.00040 0.00000 -0.00001 0.00001 0.00000 2.00040 A13 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 A14 2.10115 0.00000 0.00000 -0.00001 -0.00001 2.10114 A15 2.11501 0.00000 0.00000 0.00000 0.00001 2.11501 A16 2.15697 0.00000 0.00000 0.00000 0.00000 2.15698 A17 2.10303 0.00000 0.00000 0.00000 0.00000 2.10302 A18 2.02319 0.00000 0.00000 0.00000 0.00000 2.02318 A19 2.04562 0.00000 0.00000 -0.00001 -0.00001 2.04561 A20 2.07920 0.00000 0.00000 -0.00001 -0.00001 2.07919 A21 2.06882 0.00000 0.00000 -0.00001 -0.00002 2.06881 A22 2.13517 0.00000 0.00000 0.00002 0.00002 2.13519 D1 -3.01148 0.00027 -0.00008 -0.00002 -0.00010 -3.01158 D2 0.17129 -0.00027 -0.00008 -0.00002 -0.00009 0.17119 D3 -0.35299 0.00027 0.00018 -0.00002 0.00016 -0.35283 D4 2.82978 -0.00027 0.00018 -0.00002 0.00016 2.82994 D5 0.00000 -0.00098 0.00000 0.00000 0.00000 0.00000 D6 3.12639 -0.00063 0.00001 -0.00002 -0.00001 3.12638 D7 3.10060 -0.00045 0.00000 0.00000 0.00000 3.10060 D8 -0.05619 -0.00010 0.00001 -0.00002 -0.00001 -0.05621 D9 3.12126 0.00019 0.00003 0.00000 0.00002 3.12128 D10 -0.04012 0.00020 0.00005 -0.00001 0.00004 -0.04008 D11 -0.00513 -0.00017 0.00002 0.00001 0.00003 -0.00510 D12 3.11668 -0.00015 0.00004 0.00001 0.00005 3.11673 D13 -3.12630 -0.00017 -0.00002 0.00001 -0.00001 -3.12631 D14 0.01500 -0.00019 -0.00001 0.00002 0.00001 0.01501 D15 0.00127 0.00015 -0.00001 -0.00001 -0.00002 0.00125 D16 -3.14062 0.00013 0.00000 0.00000 0.00000 -3.14062 D17 0.00294 0.00007 -0.00001 -0.00001 -0.00002 0.00292 D18 -3.12004 0.00005 -0.00003 0.00000 -0.00004 -3.12008 D19 -0.00677 -0.00004 0.00001 0.00000 0.00002 -0.00675 D20 3.13608 0.00000 0.00001 0.00000 0.00001 3.13608 D21 3.13739 -0.00006 0.00001 0.00001 0.00001 3.13740 D22 -0.00295 -0.00001 0.00000 0.00000 0.00000 -0.00295 D23 0.00421 -0.00006 0.00000 0.00000 0.00000 0.00421 D24 -3.13707 -0.00004 -0.00001 -0.00001 -0.00002 -3.13710 D25 -3.13996 -0.00004 0.00000 0.00000 0.00000 -3.13996 D26 0.00193 -0.00002 -0.00001 -0.00001 -0.00002 0.00191 D27 0.00319 0.00004 0.00000 0.00000 -0.00001 0.00318 D28 -3.13960 -0.00001 0.00000 0.00000 0.00000 -3.13960 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000126 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-2.147653D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3712 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0111 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0087 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5045 -DE/DX = 0.0 ! ! R5 R(2,12) 1.2251 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4012 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3998 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3368 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3967 -DE/DX = 0.0 ! ! R11 R(5,8) 1.39 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0859 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3388 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0887 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0851 -DE/DX = 0.0 ! ! A1 A(2,1,10) 115.5421 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.8848 -DE/DX = 0.0 ! ! A3 A(10,1,11) 116.7884 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.1644 -DE/DX = 0.0 ! ! A5 A(1,2,12) 121.6079 -DE/DX = 0.0 ! ! A6 A(3,2,12) 121.1847 -DE/DX = 0.0 ! ! A7 A(2,3,4) 125.0744 -DE/DX = 0.0 ! ! A8 A(2,3,8) 117.4574 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.4628 -DE/DX = 0.0 ! ! A10 A(3,4,7) 124.1843 -DE/DX = 0.0 ! ! A11 A(3,4,13) 121.1927 -DE/DX = 0.0 ! ! A12 A(7,4,13) 114.6143 -DE/DX = 0.0 ! ! A13 A(6,5,8) 118.4316 -DE/DX = 0.0 ! ! A14 A(6,5,15) 120.3872 -DE/DX = 0.0 ! ! A15 A(8,5,15) 121.181 -DE/DX = 0.0 ! ! A16 A(5,6,7) 123.5854 -DE/DX = 0.0 ! ! A17 A(5,6,14) 120.4945 -DE/DX = 0.0 ! ! A18 A(7,6,14) 115.92 -DE/DX = 0.0 ! ! A19 A(4,7,6) 117.2055 -DE/DX = 0.0 ! ! A20 A(3,8,5) 119.1291 -DE/DX = 0.0 ! ! A21 A(3,8,9) 118.5348 -DE/DX = 0.0 ! ! A22 A(5,8,9) 122.3361 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -172.5451 -DE/DX = 0.0003 ! ! D2 D(10,1,2,12) 9.8141 -DE/DX = -0.0003 ! ! D3 D(11,1,2,3) -20.2249 -DE/DX = 0.0003 ! ! D4 D(11,1,2,12) 162.1343 -DE/DX = -0.0003 ! ! D5 D(1,2,3,4) 0.0001 -DE/DX = -0.001 ! ! D6 D(1,2,3,8) 179.1289 -DE/DX = -0.0006 ! ! D7 D(12,2,3,4) 177.6515 -DE/DX = -0.0004 ! ! D8 D(12,2,3,8) -3.2197 -DE/DX = -0.0001 ! ! D9 D(2,3,4,7) 178.8349 -DE/DX = 0.0002 ! ! D10 D(2,3,4,13) -2.2987 -DE/DX = 0.0002 ! ! D11 D(8,3,4,7) -0.2939 -DE/DX = -0.0002 ! ! D12 D(8,3,4,13) 178.5725 -DE/DX = -0.0001 ! ! D13 D(2,3,8,5) -179.1239 -DE/DX = -0.0002 ! ! D14 D(2,3,8,9) 0.8594 -DE/DX = -0.0002 ! ! D15 D(4,3,8,5) 0.0726 -DE/DX = 0.0002 ! ! D16 D(4,3,8,9) -179.9442 -DE/DX = 0.0001 ! ! D17 D(3,4,7,6) 0.1682 -DE/DX = 0.0001 ! ! D18 D(13,4,7,6) -178.7651 -DE/DX = 0.0001 ! ! D19 D(8,5,6,7) -0.3879 -DE/DX = 0.0 ! ! D20 D(8,5,6,14) 179.684 -DE/DX = 0.0 ! ! D21 D(15,5,6,7) 179.759 -DE/DX = -0.0001 ! ! D22 D(15,5,6,14) -0.1692 -DE/DX = 0.0 ! ! D23 D(6,5,8,3) 0.2415 -DE/DX = -0.0001 ! ! D24 D(6,5,8,9) -179.7412 -DE/DX = 0.0 ! ! D25 D(15,5,8,3) -179.9066 -DE/DX = 0.0 ! ! D26 D(15,5,8,9) 0.1107 -DE/DX = 0.0 ! ! D27 D(5,6,7,4) 0.1828 -DE/DX = 0.0 ! ! D28 D(14,6,7,4) -179.8861 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Summary of Optimized Potential Surface Scan 1 2 3 4 5 Eigenvalues -- -416.98625-416.98658-416.98674-416.98682-416.98681 R1 1.36537 1.37257 1.37324 1.37343 1.37329 R2 1.00965 1.01138 1.01154 1.01153 1.01150 R3 1.00696 1.00914 1.00943 1.00953 1.00960 R4 1.50542 1.50379 1.50297 1.50236 1.50206 R5 1.22590 1.22481 1.22466 1.22447 1.22427 R6 1.40114 1.40116 1.40113 1.40107 1.40108 R7 1.39973 1.39970 1.39957 1.39947 1.39929 R8 1.33663 1.33694 1.33710 1.33725 1.33737 R9 1.08982 1.08934 1.08926 1.08924 1.08926 R10 1.39639 1.39688 1.39708 1.39724 1.39741 R11 1.39010 1.39000 1.39004 1.39009 1.39015 R12 1.08588 1.08587 1.08587 1.08587 1.08587 R13 1.33895 1.33880 1.33879 1.33874 1.33870 R14 1.08870 1.08874 1.08875 1.08876 1.08877 R15 1.08505 1.08516 1.08524 1.08532 1.08541 A1 117.24063 115.30681 115.29388 115.41356 115.65067 A2 124.17206 121.29942 121.01421 120.85392 120.79795 A3 118.58731 116.54216 116.48561 116.58462 116.73514 A4 117.31499 116.93712 116.70582 116.46235 116.19917 A5 121.59296 121.71606 121.84218 121.98475 122.15940 A6 121.09204 121.30796 121.42318 121.53452 121.63228 A7 125.30824 124.82277 124.54327 124.27982 124.01203 A8 117.30038 117.64314 117.84557 118.03481 118.21787 A9 117.39138 117.53263 117.61067 117.67624 117.73802 A10 124.23799 124.14981 124.10833 124.07099 124.03721 A11 121.30887 121.03206 120.85818 120.70507 120.56203 A12 114.45314 114.80147 115.01153 115.20118 115.37608 A13 118.43866 118.43711 118.44326 118.44897 118.45499 A14 120.39929 120.37151 120.36018 120.34962 120.34901 A15 121.16205 121.19124 121.19652 121.20141 121.19588 A16 123.55686 123.61045 123.63569 123.65459 123.67308 A17 120.52473 120.47011 120.44391 120.42114 120.40612 A18 115.91841 115.91918 115.91994 115.92343 115.91961 A19 117.20602 117.18876 117.17322 117.16311 117.15063 A20 119.16909 119.07610 119.01828 118.96777 118.91876 A21 118.49809 118.60312 118.68173 118.76627 118.87166 A22 122.33282 122.32078 122.29997 122.26590 122.20947 D1 180.00000 172.37304 172.40034 172.47216 172.58421 D2 0.00000 -9.86670 -9.52696 -9.06515 -8.49965 D3 0.00000 22.37946 23.12310 23.04545 22.44744 D4 180.00000-159.86028-158.80420-158.49186-158.63642 D5 0.00000 5.00007 10.00001 15.00010 20.00012 D6 180.00000-174.54893-170.26200-166.12688-162.11029 D7 180.00000-172.76995-168.08136-163.47005-158.92221 D8 0.00000 7.68104 11.65664 15.40297 18.96738 D9 180.00000-178.84611-179.22602-179.75372 179.52702 D10 0.00000 2.71689 2.56514 2.06702 1.41925 D11 0.00000 0.70335 1.03542 1.36954 1.62805 D12 180.00000-177.73365-177.17342-176.80972-176.47971 D13 180.00000 179.08262 179.33695 179.73533-179.74416 D14 0.00000 -0.92558 -0.70197 -0.34791 0.13502 D15 0.00000 -0.49986 -0.90660 -1.31619 -1.72060 D16 180.00000 179.49194 179.05448 178.60057 178.15858 D17 0.00000 -0.23437 -0.27220 -0.32030 -0.29855 D18 180.00000 178.29027 178.03111 177.94956 177.89812 D19 0.00000 0.61406 0.70675 0.77751 0.77585 D20 180.00000-179.57719-179.54998-179.56973-179.63704 D21 180.00000-179.52201-179.36797-179.21451-179.10042 D22 0.00000 0.28674 0.37529 0.43826 0.48669 D23 0.00000 -0.10513 0.10745 0.33178 0.61887 D24 180.00000 179.90339-179.85216-179.58193-179.25608 D25 180.00000-179.96789-179.81717-179.67628-179.50596 D26 0.00000 0.04062 0.22322 0.41002 0.61909 D27 0.00000 -0.44453 -0.62583 -0.78647 -0.94056 D28 180.00000 179.73874 179.62027 179.54646 179.45536 6 7 8 9 10 Eigenvalues -- -416.98667-416.98642-416.98604-416.98554-416.98494 R1 1.37286 1.37222 1.37133 1.37034 1.36927 R2 1.01138 1.01124 1.01110 1.01093 1.01079 R3 1.00951 1.00940 1.00924 1.00905 1.00882 R4 1.50174 1.50165 1.50191 1.50231 1.50298 R5 1.22411 1.22396 1.22376 1.22358 1.22338 R6 1.40095 1.40084 1.40068 1.40057 1.40045 R7 1.39926 1.39924 1.39920 1.39914 1.39909 R8 1.33751 1.33768 1.33786 1.33800 1.33813 R9 1.08925 1.08928 1.08931 1.08935 1.08939 R10 1.39753 1.39768 1.39779 1.39785 1.39789 R11 1.39021 1.39024 1.39031 1.39040 1.39048 R12 1.08587 1.08587 1.08588 1.08588 1.08588 R13 1.33862 1.33849 1.33833 1.33822 1.33807 R14 1.08879 1.08880 1.08880 1.08881 1.08881 R15 1.08548 1.08556 1.08564 1.08573 1.08582 A1 115.92340 116.26577 116.68316 117.12072 117.53788 A2 120.85532 120.98593 121.20363 121.45953 121.71355 A3 117.00447 117.29466 117.64551 118.01075 118.34823 A4 115.98068 115.75718 115.53623 115.34155 115.17296 A5 122.29302 122.43147 122.57379 122.70322 122.81684 A6 121.72359 121.81127 121.88912 121.95033 121.99835 A7 123.74457 123.46345 123.15573 122.86902 122.60880 A8 118.40326 118.59650 118.81587 119.01892 119.20249 A9 117.78264 117.81821 117.84637 117.86186 117.86788 A10 124.01062 123.99124 123.97696 123.97070 123.96772 A11 120.43500 120.32247 120.23040 120.15751 120.10971 A12 115.53443 115.67036 115.78043 115.86302 115.91643 A13 118.46080 118.46859 118.47819 118.48772 118.49566 A14 120.34088 120.33264 120.32470 120.32316 120.32452 A15 121.19789 121.19781 121.19547 121.18665 121.17649 A16 123.68220 123.68995 123.69132 123.68947 123.68311 A17 120.38723 120.37091 120.35816 120.35014 120.34557 A18 115.92901 115.93717 115.94811 115.95766 115.96832 A19 117.14623 117.13952 117.13632 117.13302 117.13502 A20 118.87934 118.84205 118.80963 118.78562 118.77082 A21 118.96207 119.06544 119.18535 119.30499 119.42070 A22 122.15839 122.09225 122.00474 121.90910 121.80815 D1 172.79814 173.10361 173.67813 174.47271 175.38734 D2 -7.79108 -6.99851 -5.99033 -4.73581 -3.38216 D3 21.33706 19.87138 17.95710 15.73225 13.26999 D4 -159.25216-160.23075-161.71136-163.47628-165.49951 D5 25.00013 30.00016 35.00013 40.00004 45.00000 D6 -158.10410-154.10543-150.01362-145.87379-141.64713 D7 -154.41430-149.89841-145.32892-140.78488-136.21939 D8 22.48146 25.99601 29.65733 33.34128 37.13348 D9 178.84329 178.12380 177.42784 176.76425 176.12712 D10 0.54206 -0.36004 -1.24637 -2.11290 -2.93378 D11 1.92961 2.19953 2.39594 2.57396 2.69021 D12 -176.37162-176.28432-176.27827-176.30318-176.37068 D13 -179.18953-178.61098-178.03543-177.46746-176.91401 D14 0.65241 1.20957 1.77388 2.33884 2.88161 D15 -2.10693 -2.48319 -2.78195 -3.04692 -3.24659 D16 177.73501 177.33736 177.02735 176.75938 176.54903 D17 -0.35800 -0.38936 -0.39927 -0.41960 -0.41890 D18 178.01879 178.15860 178.32863 178.50147 178.67788 D19 0.77062 0.74871 0.70780 0.65872 0.60113 D20 -179.70191-179.78317-179.88133-179.96828 179.94471 D21 -178.99353-178.89905-178.83338-178.77627-178.74284 D22 0.53394 0.56908 0.57748 0.59673 0.60074 D23 0.86952 1.13231 1.35997 1.56618 1.73941 D24 -178.96712-178.68255-178.44370-178.23483-178.05111 D25 -179.36844-179.22312-179.10302-179.00391-178.92245 D26 0.79492 0.96202 1.09331 1.19507 1.28702 D27 -1.03389 -1.13036 -1.20055 -1.24674 -1.27785 D28 179.41935 179.37993 179.36479 179.35504 179.35225 11 12 13 14 15 Eigenvalues -- -416.98424-416.98348-416.98269-416.98189-416.98112 R1 1.36805 1.36688 1.36659 1.36668 1.36672 R2 1.01065 1.01053 1.01068 1.01090 1.01107 R3 1.00862 1.00840 1.00850 1.00868 1.00878 R4 1.50377 1.50486 1.50595 1.50711 1.50831 R5 1.22323 1.22302 1.22269 1.22229 1.22191 R6 1.40030 1.40014 1.39996 1.39986 1.39990 R7 1.39911 1.39899 1.39891 1.39877 1.39855 R8 1.33814 1.33821 1.33824 1.33824 1.33815 R9 1.08946 1.08956 1.08966 1.08967 1.08958 R10 1.39785 1.39780 1.39773 1.39758 1.39730 R11 1.39058 1.39073 1.39087 1.39109 1.39144 R12 1.08589 1.08590 1.08590 1.08590 1.08591 R13 1.33799 1.33790 1.33781 1.33778 1.33787 R14 1.08880 1.08880 1.08879 1.08879 1.08878 R15 1.08589 1.08597 1.08605 1.08616 1.08629 A1 117.99072 118.42795 118.54404 118.47310 118.45857 A2 122.01531 122.32665 122.31255 122.11475 122.00952 A3 118.71167 119.03518 119.04486 118.91332 118.87916 A4 115.03714 114.92916 114.85384 114.76208 114.67595 A5 122.91358 122.98518 123.03040 123.07398 123.10366 A6 122.02626 122.04313 122.04610 122.08106 122.14156 A7 122.39020 122.14732 121.94193 121.71601 121.51889 A8 119.35935 119.56274 119.74687 119.96453 120.18426 A9 117.86340 117.85505 117.84859 117.85589 117.86468 A10 123.97472 123.98880 124.00236 123.99983 123.98663 A11 120.06235 120.05322 120.05673 120.04931 120.04047 A12 115.95878 115.95546 115.93924 115.94990 115.97237 A13 118.50478 118.51678 118.52759 118.53650 118.54192 A14 120.32356 120.32734 120.33094 120.33862 120.35412 A15 121.16768 121.15132 121.13681 121.12049 121.10015 A16 123.67223 123.65782 123.64347 123.63074 123.61421 A17 120.34819 120.35133 120.35596 120.36020 120.37310 A18 115.97610 115.98785 115.99774 116.00659 116.01068 A19 117.13844 117.13907 117.14253 117.15501 117.18067 A20 118.76026 118.75577 118.75252 118.74752 118.75001 A21 119.52068 119.63164 119.73691 119.85750 119.98745 A22 121.71865 121.61226 121.51030 121.39479 121.26240 D1 176.82268 179.43747-177.48875-176.07645-175.91131 D2 -1.46236 1.76814 5.49326 7.17514 7.25830 D3 9.93012 4.76052 -1.13509 -4.27143 -5.28018 D4 -168.35491-172.90880-178.15308 178.98016 177.88943 D5 50.00014 54.99987 60.00001 64.99999 69.99996 D6 -137.29746-132.73303-127.97395-122.98091-117.70615 D7 -131.69800-127.30649-122.94946-118.21576-113.13573 D8 41.00440 44.96061 49.07658 53.80334 59.15816 D9 175.58442 175.17588 174.88173 174.75118 174.81871 D10 -3.64411 -4.22265 -4.62932 -4.87809 -4.90547 D11 2.77826 2.78282 2.71086 2.57047 2.35261 D12 -176.45027-176.61572-176.80019-177.05880-177.37157 D13 -176.42110-176.02137-175.71088-175.51897-175.48754 D14 3.34877 3.77135 4.10201 4.32232 4.37790 D15 -3.38978 -3.42484 -3.36183 -3.19596 -2.91673 D16 176.38009 176.36787 176.45106 176.64533 176.94871 D17 -0.41983 -0.43346 -0.41955 -0.40757 -0.39073 D18 178.83756 178.98754 179.10983 179.23555 179.34368 D19 0.57071 0.48274 0.42242 0.36216 0.31098 D20 179.86423 179.82573 179.78493 179.76623 179.77330 D21 -178.71148-178.74894-178.80142-178.88425-178.98732 D22 0.58204 0.59406 0.56109 0.51982 0.47500 D23 1.85670 1.93085 1.92901 1.85508 1.69879 D24 -177.90788-177.85758-177.88042-177.98367-178.16487 D25 -178.86744-178.84408-178.85367-178.90465-179.00837 D26 1.36798 1.36749 1.33690 1.25660 1.12797 D27 -1.30686 -1.25057 -1.19649 -1.10494 -0.98284 D28 179.37132 179.38016 179.41553 179.46720 179.53332 16 17 18 19 20 Eigenvalues -- -416.98041-416.97982-416.97937-416.97913-416.97910 R1 1.36667 1.36662 1.36647 1.36651 1.36655 R2 1.01123 1.01131 1.01136 1.01134 1.01129 R3 1.00888 1.00891 1.00891 1.00885 1.00881 R4 1.50950 1.51053 1.51135 1.51160 1.51163 R5 1.22157 1.22129 1.22110 1.22098 1.22100 R6 1.39985 1.40001 1.40010 1.40016 1.40061 R7 1.39842 1.39808 1.39784 1.39771 1.39733 R8 1.33807 1.33782 1.33761 1.33744 1.33688 R9 1.08950 1.08942 1.08929 1.08915 1.08904 R10 1.39704 1.39664 1.39630 1.39604 1.39553 R11 1.39172 1.39219 1.39258 1.39288 1.39349 R12 1.08593 1.08593 1.08594 1.08594 1.08595 R13 1.33793 1.33816 1.33837 1.33855 1.33907 R14 1.08878 1.08876 1.08875 1.08876 1.08871 R15 1.08642 1.08655 1.08666 1.08678 1.08686 A1 118.43268 118.39713 118.40329 118.39556 118.43347 A2 121.91084 121.85730 121.86600 121.91390 121.95694 A3 118.83604 118.80000 118.81046 118.83875 118.86637 A4 114.59723 114.50892 114.43567 114.33845 114.27790 A5 123.12890 123.14160 123.15196 123.14210 123.15185 A6 122.20538 122.29695 122.38075 122.50676 122.56880 A7 121.32156 121.13058 120.96054 120.76832 120.53807 A8 120.42486 120.68397 120.92621 121.19007 121.46960 A9 117.88141 117.89545 117.91851 117.94037 117.95488 A10 123.97066 123.95330 123.92694 123.89604 123.87952 A11 120.03724 120.03363 120.03253 120.02518 119.97359 A12 115.99186 116.01295 116.04044 116.07865 116.14660 A13 118.54870 118.55018 118.54658 118.53417 118.52780 A14 120.35588 120.37811 120.38591 120.39033 120.40933 A15 121.09254 121.06986 121.06663 121.07528 121.06286 A16 123.60033 123.58568 123.57725 123.57489 123.57290 A17 120.37777 120.39595 120.40442 120.40302 120.42709 A18 116.02044 116.01744 116.01787 116.02194 116.00001 A19 117.20580 117.23421 117.26346 117.29221 117.31004 A20 118.74739 118.75224 118.75355 118.75832 118.75375 A21 120.09302 120.19999 120.27467 120.32104 120.38649 A22 121.15946 121.04755 120.97141 120.92002 120.85875 D1 -175.76159-175.73119-175.95398-176.23637-176.51067 D2 7.19122 6.85291 6.04955 5.03140 3.91800 D3 -6.25913 -6.99657 -7.06800 -6.93047 -6.50362 D4 176.69367 175.58753 174.93552 174.33731 173.92505 D5 75.00015 79.99999 85.00010 90.00012 95.00010 D6 -112.15197-106.31533-100.17671 -93.73379 -87.27151 D7 -107.92227-102.55973 -96.98614 -91.25862 -85.42575 D8 64.92561 71.12495 77.83705 85.00747 92.30263 D9 175.08110 175.54694 176.21105 177.13623 178.05547 D10 -4.73357 -4.32326 -3.66830 -2.72778 -1.74080 D11 2.05738 1.69148 1.23640 0.75172 0.24887 D12 -177.75729-178.17872-178.64295-179.11230-179.54740 D13 -175.59517-175.86646-176.31531-177.01371-177.71796 D14 4.27463 3.96258 3.46570 2.70266 1.91983 D15 -2.50616 -1.98229 -1.33885 -0.64523 0.06710 D16 177.36364 177.84676 178.44216 179.07114 179.70489 D17 -0.38775 -0.38361 -0.36963 -0.35567 -0.33776 D18 179.43375 179.49134 179.51412 179.51325 179.46564 D19 0.26626 0.24321 0.21686 0.20434 0.18329 D20 179.80900 179.87791 179.96146-179.94036-179.84488 D21 -179.12330-179.26775-179.44483-179.62479-179.79587 D22 0.41944 0.36695 0.29977 0.23052 0.17595 D23 1.44326 1.09676 0.67286 0.20606 -0.26677 D24 -178.42510-178.73078-179.10657-179.50854-179.90279 D25 -179.17187-179.39579-179.66785-179.96603 179.71225 D26 0.95977 0.77666 0.55272 0.31937 0.07623 D27 -0.81029 -0.61349 -0.37897 -0.13642 0.11580 D28 179.62868 179.73713 179.86615-179.99754-179.85717 21 22 23 24 25 Eigenvalues -- -416.97930-416.97968-416.98022-416.98086-416.98157 R1 1.36694 1.36740 1.36827 1.36924 1.37031 R2 1.01124 1.01123 1.01121 1.01122 1.01128 R3 1.00872 1.00875 1.00876 1.00882 1.00895 R4 1.51088 1.50988 1.50861 1.50733 1.50590 R5 1.22104 1.22122 1.22138 1.22154 1.22177 R6 1.40069 1.40099 1.40115 1.40130 1.40152 R7 1.39739 1.39731 1.39747 1.39765 1.39779 R8 1.33674 1.33638 1.33622 1.33606 1.33589 R9 1.08887 1.08873 1.08859 1.08844 1.08828 R10 1.39548 1.39527 1.39527 1.39531 1.39534 R11 1.39357 1.39380 1.39385 1.39385 1.39381 R12 1.08596 1.08595 1.08596 1.08596 1.08595 R13 1.33918 1.33947 1.33966 1.33977 1.33992 R14 1.08872 1.08872 1.08872 1.08873 1.08873 R15 1.08694 1.08700 1.08704 1.08704 1.08706 A1 118.37799 118.28706 118.09523 117.84673 117.55726 A2 121.98916 121.95772 121.85101 121.69051 121.49394 A3 118.88566 118.84150 118.71662 118.54734 118.32660 A4 114.22360 114.24106 114.26654 114.32331 114.43615 A5 123.11336 123.08341 123.03916 122.99342 122.93432 A6 122.66213 122.66871 122.68035 122.66312 122.60695 A7 120.31646 120.07307 119.83036 119.58543 119.34489 A8 121.71285 121.95869 122.18716 122.41179 122.64174 A9 117.96529 117.96778 117.97327 117.97993 117.98058 A10 123.85726 123.84504 123.83316 123.83005 123.82983 A11 119.93617 119.87514 119.79900 119.70328 119.61399 A12 116.20617 116.27926 116.36718 116.46595 116.55547 A13 118.50714 118.49058 118.47299 118.46378 118.45055 A14 120.40697 120.41664 120.41322 120.40951 120.41112 A15 121.08575 121.09248 121.11322 121.12608 121.13785 A16 123.58234 123.59100 123.60611 123.62276 123.64206 A17 120.41681 120.41599 120.40585 120.39332 120.38100 A18 116.00083 115.99293 115.98791 115.98379 115.97685 A19 117.32430 117.33231 117.33439 117.32747 117.31754 A20 118.75899 118.76273 118.76418 118.75619 118.75859 A21 120.37618 120.37932 120.35359 120.34317 120.32583 A22 120.86276 120.85470 120.87793 120.89492 120.90826 D1 -176.54173-176.21148-175.44232-174.62192-173.83856 D2 3.12101 2.86032 3.23083 3.78310 4.47262 D3 -6.55945 -7.28377 -8.82071 -10.60763 -12.50738 D4 173.10329 171.78802 169.85244 167.79739 165.80380 D5 100.00007 105.00008 110.00007 115.00004 120.00006 D6 -80.86217 -74.74922 -68.87278 -63.22536 -57.87359 D7 -79.66439 -74.07604 -68.67844 -63.41090 -58.31732 D8 99.47337 106.17466 112.44871 118.36370 123.80903 D9 179.05023 179.88214-179.41433-178.85565-178.48081 D10 -0.71128 0.16221 0.89445 1.46560 1.83529 D11 -0.11929 -0.35869 -0.49444 -0.55207 -0.50829 D12 -179.88081 179.92139 179.81434 179.76918 179.80781 D13 -178.49268-179.15691-179.74425 179.77369 179.43545 D14 0.98893 0.19355 -0.49228 -1.08864 -1.53965 D15 0.66459 1.08873 1.36290 1.52118 1.53429 D16 -179.85381-179.56081-179.38512-179.34116-179.44082 D17 -0.37573 -0.43833 -0.48314 -0.54009 -0.60435 D18 179.39392 179.29082 179.21779 179.14820 179.08843 D19 0.21684 0.23217 0.29008 0.32121 0.34531 D20 -179.72456-179.66157-179.57784-179.53964-179.53958 D21 -179.91661-179.96796-179.97983-179.96512-179.90374 D22 0.14200 0.13830 0.15225 0.17403 0.21136 D23 -0.71162 -1.03346 -1.27227 -1.41853 -1.46279 D24 179.80939 179.61928 179.47982 179.44874 179.51821 D25 179.42278 179.16808 178.99960 178.86995 178.78816 D26 -0.05621 -0.17918 -0.24831 -0.26279 -0.23085 D27 0.32646 0.50468 0.58998 0.66086 0.69042 D28 -179.72977-179.59727-179.53675-179.47266-179.42004 26 27 28 29 30 Eigenvalues -- -416.98230-416.98301-416.98368-416.98426-416.98473 R1 1.37139 1.37243 1.37341 1.37442 1.37530 R2 1.01136 1.01143 1.01153 1.01165 1.01176 R3 1.00912 1.00929 1.00948 1.00966 1.00983 R4 1.50457 1.50339 1.50238 1.50160 1.50107 R5 1.22201 1.22225 1.22247 1.22266 1.22284 R6 1.40171 1.40192 1.40207 1.40221 1.40235 R7 1.39794 1.39805 1.39827 1.39843 1.39860 R8 1.33578 1.33567 1.33561 1.33556 1.33557 R9 1.08812 1.08796 1.08779 1.08763 1.08748 R10 1.39540 1.39543 1.39554 1.39559 1.39564 R11 1.39374 1.39371 1.39352 1.39339 1.39326 R12 1.08594 1.08593 1.08593 1.08592 1.08590 R13 1.34002 1.34013 1.34016 1.34021 1.34022 R14 1.08874 1.08876 1.08877 1.08878 1.08879 R15 1.08707 1.08707 1.08710 1.08709 1.08706 A1 117.23386 116.90571 116.56564 116.21370 115.87514 A2 121.27081 121.04339 120.83579 120.61940 120.42089 A3 118.06333 117.77503 117.49711 117.18774 116.88614 A4 114.58198 114.75441 114.93135 115.11412 115.31111 A5 122.86627 122.79882 122.69924 122.59393 122.48138 A6 122.53096 122.42959 122.35910 122.28772 122.20702 A7 119.12604 118.90081 118.73437 118.57832 118.44060 A8 122.86306 123.09857 123.28690 123.47334 123.64750 A9 117.97587 117.97025 117.95614 117.93602 117.90754 A10 123.83692 123.84829 123.86062 123.87930 123.90205 A11 119.51797 119.41771 119.32335 119.23065 119.14637 A12 116.64453 116.73354 116.81573 116.88991 116.95154 A13 118.44452 118.44229 118.43563 118.43287 118.43306 A14 120.41057 120.40988 120.41193 120.41511 120.41802 A15 121.14462 121.14773 121.15244 121.15192 121.14855 A16 123.65723 123.67102 123.68545 123.69531 123.70066 A17 120.36984 120.36251 120.34659 120.33589 120.32746 A18 115.97290 115.96647 115.96795 115.96872 115.97165 A19 117.30542 117.29032 117.27724 117.26289 117.24968 A20 118.76052 118.76113 118.77165 118.78386 118.79965 A21 120.32434 120.33626 120.35758 120.40058 120.46114 A22 120.90584 120.89113 120.85636 120.79802 120.71849 D1 -173.16193-172.59888-172.24193-171.96027-171.80522 D2 5.21665 5.92555 6.61472 7.30704 7.94315 D3 -14.47624 -16.34265 -18.12611 -19.92870 -21.61787 D4 163.90234 162.18179 160.73054 159.33861 158.13051 D5 125.00007 130.00000 135.00001 140.00009 144.99992 D6 -52.80181 -47.95282 -43.23402 -38.69521 -34.22356 D7 -53.38459 -48.53051 -43.86096 -39.26971 -34.74922 D8 128.81353 133.51667 137.90501 142.03499 146.02731 D9 -178.31036-178.29954-178.36488-178.57014-178.83113 D10 1.97850 1.95307 1.83799 1.56728 1.24852 D11 -0.40097 -0.24131 -0.03611 0.19802 0.43738 D12 179.88790-179.98870-179.83324-179.66456-179.48297 D13 179.26761 179.23729 179.26843 179.41723 179.61644 D14 -1.83164 -1.98443 -2.10050 -2.09372 -2.02710 D15 1.44183 1.26654 1.02150 0.71409 0.38911 D16 -179.65741-179.95518 179.65257 179.20314 178.74557 D17 -0.65618 -0.70012 -0.74807 -0.77721 -0.79232 D18 179.06258 179.05350 179.05374 179.08833 179.12964 D19 0.37111 0.40191 0.41860 0.43451 0.45991 D20 -179.55469-179.57727-179.62530-179.67641-179.72333 D21 -179.82118-179.71230-179.58715-179.45283-179.32060 D22 0.25303 0.30852 0.36896 0.43625 0.49615 D23 -1.43142 -1.34351 -1.20011 -1.00718 -0.80340 D24 179.67445 179.88523-179.82411-179.49002-179.15549 D25 178.76234 178.77158 178.80568 178.87929 178.97544 D26 -0.13179 0.00032 0.18168 0.39646 0.62335 D27 0.67387 0.61983 0.55353 0.45373 0.33219 D28 -179.39734-179.40016-179.40433-179.43978-179.49188 31 32 33 34 35 Eigenvalues -- -416.98509-416.98532-416.98542-416.98539-416.98525 R1 1.37606 1.37667 1.37700 1.37718 1.37704 R2 1.01187 1.01199 1.01205 1.01211 1.01211 R3 1.00997 1.01008 1.01013 1.01012 1.01000 R4 1.50079 1.50070 1.50088 1.50129 1.50182 R5 1.22303 1.22319 1.22339 1.22357 1.22377 R6 1.40252 1.40263 1.40283 1.40301 1.40322 R7 1.39876 1.39892 1.39906 1.39918 1.39928 R8 1.33555 1.33565 1.33570 1.33576 1.33578 R9 1.08732 1.08713 1.08697 1.08682 1.08668 R10 1.39564 1.39566 1.39565 1.39562 1.39556 R11 1.39314 1.39298 1.39285 1.39273 1.39263 R12 1.08589 1.08588 1.08585 1.08583 1.08581 R13 1.34023 1.34017 1.34010 1.34000 1.33989 R14 1.08880 1.08881 1.08883 1.08885 1.08885 R15 1.08701 1.08695 1.08689 1.08681 1.08675 A1 115.56358 115.26066 115.02209 114.79525 114.67618 A2 120.27038 120.16891 120.13557 120.14164 120.28021 A3 116.60349 116.34261 116.11934 115.91742 115.82163 A4 115.52569 115.73768 115.97330 116.20644 116.43968 A5 122.34903 122.20607 122.06016 121.90150 121.74881 A6 122.12471 122.05103 121.95199 121.86362 121.76702 A7 118.30486 118.16752 118.02355 117.88220 117.71903 A8 123.82945 124.01170 124.21013 124.41353 124.64809 A9 117.86552 117.81941 117.75852 117.68673 117.60548 A10 123.93287 123.96308 123.99825 124.04004 124.08898 A11 119.05830 118.98543 118.91351 118.84492 118.77240 A12 117.00883 117.05149 117.08821 117.11497 117.13852 A13 118.43438 118.43442 118.43383 118.43565 118.44031 A14 120.42472 120.43086 120.44119 120.45138 120.46603 A15 121.14003 121.13321 121.12285 121.11036 121.09085 A16 123.70152 123.70104 123.69396 123.68107 123.66225 A17 120.32314 120.31513 120.31411 120.31536 120.32012 A18 115.97487 115.98305 115.99084 116.00222 116.01611 A19 117.23690 117.22526 117.21901 117.21446 117.21185 A20 118.82271 118.85024 118.88769 118.93028 118.97653 A21 120.54907 120.65885 120.79524 120.95693 121.14978 A22 120.60429 120.46435 120.28871 120.08462 119.84795 D1 -171.76425-171.75621-171.81913-171.85467-171.95434 D2 8.50565 9.05965 9.54380 10.05159 10.43131 D3 -23.11897 -24.42392 -25.43806 -26.26835 -26.53405 D4 157.15093 156.39193 155.92488 155.63791 155.85161 D5 149.99996 154.99998 159.99999 165.00005 170.00009 D6 -29.84168 -25.43596 -21.04083 -16.56260 -11.95458 D7 -30.26927 -25.81449 -21.36133 -16.90542 -12.38603 D8 149.88909 153.74957 157.59784 161.53192 165.65929 D9 -179.17013-179.49832-179.84094 179.85115 179.59576 D10 0.85045 0.48279 0.09806 -0.24962 -0.53008 D11 0.68107 0.91026 1.13173 1.30698 1.41032 D12 -179.29835-179.10863-178.92927-178.79379-178.71552 D13 179.87153-179.88792-179.62088-179.39771-179.23414 D14 -1.89714 -1.75335 -1.55211 -1.32663 -1.08255 D15 0.02924 -0.32245 -0.65916 -0.95756 -1.18678 D16 178.26057 177.81212 177.40961 177.11353 176.96481 D17 -0.78526 -0.76761 -0.74798 -0.70391 -0.63333 D18 179.19455 179.25094 179.31200 179.39526 179.49062 D19 0.47368 0.48304 0.50463 0.51681 0.50922 D20 -179.78612-179.84957-179.88880-179.92274-179.95754 D21 -179.19151-179.07681-178.97140-178.90157-178.88725 D22 0.54869 0.59058 0.63518 0.65888 0.64600 D23 -0.56112 -0.31815 -0.09201 0.12160 0.30836 D24 -178.79144-178.45645-178.17083-177.96672-177.86782 D25 179.10156 179.23848 179.38028 179.53598 179.70088 D26 0.87124 1.10017 1.30146 1.44766 1.52471 D27 0.19196 0.05072 -0.09503 -0.23675 -0.35780 D28 -179.55858-179.62987-179.71719-179.81456-179.90946 36 37 38 39 40 Eigenvalues -- -416.98502-416.98474-416.98447-416.98525-416.98540 R1 1.37653 1.37533 1.37274 1.37717 1.37726 R2 1.01201 1.01180 1.01120 1.01211 1.01212 R3 1.00974 1.00929 1.00840 1.01005 1.01016 R4 1.50252 1.50333 1.50414 1.50173 1.50119 R5 1.22397 1.22424 1.22464 1.22377 1.22357 R6 1.40345 1.40366 1.40384 1.40319 1.40298 R7 1.39938 1.39940 1.39933 1.39928 1.39916 R8 1.33582 1.33585 1.33584 1.33577 1.33573 R9 1.08654 1.08642 1.08632 1.08666 1.08681 R10 1.39546 1.39537 1.39526 1.39553 1.39559 R11 1.39256 1.39252 1.39256 1.39267 1.39276 R12 1.08581 1.08579 1.08578 1.08581 1.08582 R13 1.33978 1.33962 1.33950 1.33990 1.34000 R14 1.08885 1.08885 1.08885 1.08884 1.08884 R15 1.08672 1.08677 1.08695 1.08676 1.08681 A1 114.63916 114.79358 115.39516 114.62721 114.77911 A2 120.54391 121.04999 122.08746 120.27859 120.17848 A3 115.81192 115.99860 116.64546 115.77885 115.91251 A4 116.67715 116.91573 117.13224 116.46125 116.22474 A5 121.60332 121.47593 121.39108 121.73013 121.88670 A6 121.65898 121.53757 121.41556 121.76402 121.86098 A7 117.54595 117.35448 117.15722 117.69280 117.86089 A8 124.89838 125.17445 125.45377 124.66723 124.43181 A9 117.52320 117.44341 117.37857 117.61284 117.69028 A10 124.13991 124.18828 124.23144 124.09211 124.04451 A11 118.70631 118.64739 118.59244 118.75736 118.83026 A12 117.15365 117.16422 117.17609 117.15037 117.12512 A13 118.44838 118.45473 118.46143 118.44340 118.43819 A14 120.47889 120.48863 120.49623 120.46135 120.45022 A15 121.07022 121.05492 121.04184 121.09239 121.10893 A16 123.64175 123.61907 123.59810 123.66833 123.68483 A17 120.32502 120.32957 120.33567 120.31994 120.31605 A18 116.03175 116.05034 116.06594 116.01010 115.99758 A19 117.20914 117.21155 117.21414 117.20291 117.20736 A20 119.02216 119.07036 119.11147 118.96532 118.92246 A21 121.36021 121.57286 121.76410 121.13610 120.94889 A22 119.59728 119.34509 119.12228 119.87314 120.10062 D1 -171.99770-172.04314-172.33430 171.89321 171.85061 D2 10.78800 10.97133 10.47038 -10.49558 -10.02692 D3 -26.22012 -24.72135 -20.25423 26.64462 26.24037 D4 156.56558 158.29312 162.55046-155.74416-155.63716 D5 175.00009 180.00002-175.00000-170.00001-165.00002 D6 -7.12973 -1.96856 3.78948 11.94449 16.53911 D7 -7.78728 -3.01644 2.19459 12.38965 16.87698 D8 170.08290 175.01498-179.01594-165.66585-161.58389 D9 179.42623 179.39084 179.55630-179.63289-179.90731 D10 -0.70801 -0.72902 -0.50849 0.51547 0.22200 D11 1.39591 1.20395 0.66674 -1.43770 -1.34096 D12 -178.73833-178.91591-179.39805 178.71065 178.78835 D13 -179.16370-179.24253-179.57397 179.26374 179.44950 D14 -0.81155 -0.49516 -0.11114 1.10104 1.37342 D15 -1.29308 -1.21270 -0.78691 1.20682 0.98621 D16 177.05907 177.53467 178.67592-176.95588-177.08986 D17 -0.52643 -0.36989 -0.10632 0.65166 0.72116 D18 179.60589 179.74834 179.95763-179.49451-179.40612 D19 0.47344 0.38657 0.18530 -0.51218 -0.52442 D20 -179.98566-179.99638 179.98034 179.97043 179.94573 D21 -178.95681-179.14122-179.55915 178.87839 178.88965 D22 0.58409 0.47583 0.23590 -0.63899 -0.64021 D23 0.43902 0.48729 0.39942 -0.31457 -0.13130 D24 -177.94271-178.28841-179.07777 177.87185 177.96150 D25 179.86575-179.98771-179.85759-179.70113-179.54133 D26 1.48402 1.23659 0.66522 -1.51472 -1.44853 D27 -0.43973 -0.45289 -0.33482 0.35510 0.24093 D28 -179.99871 179.91503 179.86210 179.89155 179.78938 41 42 43 44 45 Eigenvalues -- -416.98544-416.98534-416.98511-416.98476-416.98428 R1 1.37708 1.37667 1.37613 1.37538 1.37452 R2 1.01205 1.01195 1.01187 1.01177 1.01163 R3 1.01016 1.01007 1.01000 1.00985 1.00967 R4 1.50083 1.50070 1.50071 1.50104 1.50153 R5 1.22340 1.22320 1.22304 1.22284 1.22265 R6 1.40282 1.40266 1.40251 1.40236 1.40221 R7 1.39905 1.39889 1.39874 1.39853 1.39845 R8 1.33569 1.33565 1.33560 1.33561 1.33560 R9 1.08696 1.08713 1.08728 1.08743 1.08763 R10 1.39564 1.39563 1.39566 1.39561 1.39564 R11 1.39288 1.39304 1.39313 1.39330 1.39337 R12 1.08584 1.08586 1.08588 1.08589 1.08591 R13 1.34009 1.34018 1.34019 1.34022 1.34016 R14 1.08883 1.08882 1.08881 1.08880 1.08879 R15 1.08688 1.08694 1.08700 1.08703 1.08706 A1 114.99400 115.24848 115.53397 115.85802 116.18681 A2 120.13572 120.17051 120.26300 120.41788 120.59342 A3 116.09294 116.31331 116.58119 116.87927 117.17249 A4 115.98540 115.76478 115.54024 115.32514 115.12471 A5 122.04387 122.19773 122.34530 122.47880 122.59578 A6 121.95625 122.03233 122.11391 122.19550 122.27520 A7 118.00092 118.13539 118.26853 118.41515 118.55428 A8 124.23223 124.04266 123.86213 123.66960 123.49905 A9 117.75959 117.82071 117.86906 117.91095 117.93339 A10 123.99930 123.95971 123.92979 123.89927 123.87960 A11 118.90213 118.97932 119.05799 119.14949 119.22896 A12 117.09851 117.06096 117.01222 116.95121 116.89131 A13 118.43400 118.43309 118.43344 118.43382 118.43665 A14 120.44004 120.43498 120.42506 120.42003 120.41518 A15 121.12393 121.13045 121.14064 121.14575 121.14809 A16 123.69569 123.70082 123.70372 123.70050 123.68938 A17 120.31540 120.31816 120.32310 120.33073 120.33922 A18 115.98768 115.98016 115.97264 115.96849 115.97130 A19 117.21722 117.22804 117.23622 117.24959 117.26682 A20 118.88520 118.85090 118.82152 118.79845 118.78433 A21 120.78449 120.64963 120.53757 120.44980 120.38873 A22 120.30227 120.47351 120.61698 120.73102 120.80930 D1 171.77273 171.71411 171.68581 171.76184 171.87945 D2 -9.58667 -9.09684 -8.57834 -7.97192 -7.38074 D3 25.49505 24.46320 23.15977 21.63105 19.99995 D4 -155.86435-156.34775-157.10438-158.10271-159.26024 D5 -159.99990-154.99991-149.99992-144.99989-139.99991 D6 21.00443 25.41512 29.80297 34.22869 38.64517 D7 21.35819 25.80958 30.26356 34.73471 39.26291 D8 -157.63747-153.77540-149.93355-146.03672-142.09201 D9 179.79193 179.47096 179.13490 178.83891 178.54515 D10 -0.11900 -0.48017 -0.87388 -1.22481 -1.58909 D11 -1.14641 -0.91789 -0.67995 -0.43456 -0.17600 D12 178.94267 179.13098 179.31128 179.50172 179.68976 D13 179.66739 179.90440-179.84428-179.62732-179.38801 D14 1.58774 1.74916 1.92415 2.01647 2.12693 D15 0.66949 0.31822 -0.04066 -0.39512 -0.73507 D16 -177.41016-177.83702-178.27223-178.75133-179.22013 D17 0.75274 0.77429 0.79113 0.79231 0.76286 D18 -179.33486-179.27371-179.20026-179.14527-179.10580 D19 -0.51783 -0.50086 -0.48139 -0.46379 -0.44118 D20 179.90267 179.84929 179.79815 179.73637 179.67947 D21 178.97002 179.06064 179.18602 179.30766 179.45454 D22 -0.60947 -0.58921 -0.53444 -0.49219 -0.42480 D23 0.09448 0.33416 0.57562 0.80994 1.02121 D24 178.18365 178.49274 178.80574 179.16137 179.49968 D25 -179.38972-179.22417-179.08930-178.95978-178.87372 D26 -1.30055 -1.06558 -0.85918 -0.60835 -0.39525 D27 0.10462 -0.04434 -0.19450 -0.33165 -0.44729 D28 179.70078 179.61941 179.53709 179.47619 179.43688 46 47 48 49 50 Eigenvalues -- -416.98369-416.98302-416.98231-416.98158-416.98087 R1 1.37350 1.37248 1.37142 1.37031 1.36923 R2 1.01152 1.01145 1.01135 1.01130 1.01121 R3 1.00949 1.00931 1.00911 1.00898 1.00883 R4 1.50233 1.50332 1.50451 1.50584 1.50723 R5 1.22246 1.22223 1.22200 1.22180 1.22154 R6 1.40207 1.40193 1.40175 1.40159 1.40138 R7 1.39823 1.39809 1.39790 1.39775 1.39761 R8 1.33565 1.33566 1.33577 1.33586 1.33602 R9 1.08778 1.08796 1.08812 1.08829 1.08845 R10 1.39555 1.39548 1.39538 1.39533 1.39526 R11 1.39352 1.39361 1.39374 1.39381 1.39385 R12 1.08592 1.08595 1.08595 1.08596 1.08597 R13 1.34017 1.34009 1.34005 1.33993 1.33984 R14 1.08878 1.08876 1.08875 1.08874 1.08872 R15 1.08709 1.08708 1.08708 1.08706 1.08707 A1 116.56569 116.89278 117.22486 117.54322 117.84808 A2 120.83431 121.04142 121.25007 121.46207 121.68729 A3 117.50619 117.78260 118.06060 118.31288 118.55721 A4 114.92113 114.75038 114.57324 114.44868 114.31083 A5 122.69769 122.78971 122.87265 122.93923 122.99390 A6 122.37026 122.44290 122.53285 122.58949 122.67452 A7 118.71965 118.89603 119.09932 119.31721 119.57005 A8 123.29907 123.10405 122.89293 122.67555 122.43820 A9 117.95735 117.96808 117.97287 117.97594 117.96853 A10 123.85718 123.84422 123.83683 123.82984 123.83124 A11 119.32692 119.42216 119.51878 119.61891 119.71324 A12 116.81565 116.73320 116.64381 116.55052 116.45475 A13 118.43546 118.44038 118.44728 118.45330 118.46322 A14 120.41534 120.41409 120.41485 120.41184 120.42144 A15 121.14920 121.14543 121.13761 121.13435 121.11474 A16 123.68305 123.66920 123.65155 123.63686 123.61454 A17 120.35051 120.35874 120.37608 120.38433 120.40412 A18 115.96643 115.97205 115.97234 115.97873 115.98120 A19 117.27999 117.29548 117.30884 117.32164 117.33469 A20 118.77375 118.76583 118.76328 118.76176 118.76818 A21 120.34515 120.32877 120.32368 120.33010 120.34275 A22 120.86656 120.89330 120.90360 120.90041 120.88334 D1 172.21237 172.57545 173.09922 173.75751 174.59526 D2 -6.61131 -5.95644 -5.26124 -4.55240 -3.78648 D3 18.07596 16.33687 14.51056 12.63329 10.54664 D4 -160.74772-162.19502-163.84990-165.67662-167.83510 D5 -134.99989-129.99992-124.99987-119.99989-114.99987 D6 43.18219 47.90382 52.80666 57.92265 63.21086 D7 43.82807 48.53765 53.36683 58.31665 63.38769 D8 -137.98985-133.55862-128.82665-123.76081-118.40159 D9 178.32944 178.26078 178.29602 178.51704 178.83468 D10 -1.86084 -1.98286 -1.98967 -1.80339 -1.49731 D11 0.04961 0.24893 0.38145 0.49706 0.54445 D12 179.85933 180.00529-179.90424-179.82337-179.78754 D13 -179.22391-179.19588-179.25731-179.47346-179.74997 D14 2.15139 2.05783 1.85031 1.52929 1.11357 D15 -1.02883 -1.27383 -1.42744 -1.52451 -1.51199 D16 -179.65353 179.97987 179.68018 179.47824 179.35155 D17 0.73504 0.69641 0.66090 0.60051 0.53825 D18 -179.07907-179.06598-179.06095-179.08809-179.13968 D19 -0.42010 -0.40145 -0.39079 -0.36729 -0.32896 D20 179.62521 179.58564 179.53968 179.53054 179.53063 D21 179.58176 179.70590 179.78965 179.88842 179.94976 D22 -0.37293 -0.30701 -0.27988 -0.21375 -0.19065 D23 1.20194 1.34707 1.43515 1.46840 1.41652 D24 179.81922-179.91396-179.67912-179.54027-179.45185 D25 -178.79993-178.76109-178.74664-178.78923-178.86422 D26 -0.18266 -0.02213 0.13908 0.20209 0.26741 D27 -0.54668 -0.62032 -0.65844 -0.66952 -0.65113 D28 179.40983 179.39208 179.40828 179.42852 179.48359 51 52 53 54 55 Eigenvalues -- -416.98022-416.97968-416.97930-416.97911-416.97914 R1 1.36823 1.36749 1.36694 1.36669 1.36653 R2 1.01119 1.01122 1.01124 1.01133 1.01137 R3 1.00875 1.00874 1.00873 1.00881 1.00886 R4 1.50861 1.50987 1.51088 1.51154 1.51170 R5 1.22140 1.22119 1.22105 1.22098 1.22096 R6 1.40119 1.40093 1.40071 1.40045 1.40024 R7 1.39745 1.39744 1.39740 1.39748 1.39766 R8 1.33620 1.33644 1.33671 1.33704 1.33738 R9 1.08859 1.08873 1.08887 1.08903 1.08916 R10 1.39526 1.39535 1.39547 1.39572 1.39598 R11 1.39388 1.39375 1.39360 1.39335 1.39297 R12 1.08596 1.08596 1.08596 1.08595 1.08594 R13 1.33967 1.33943 1.33921 1.33888 1.33864 R14 1.08873 1.08873 1.08873 1.08875 1.08874 R15 1.08704 1.08702 1.08695 1.08685 1.08677 A1 118.10899 118.27653 118.38232 118.38308 118.40418 A2 121.87527 121.95529 121.99200 121.91067 121.87693 A3 118.74363 118.84439 118.89534 118.84986 118.82788 A4 114.26899 114.21172 114.22804 114.27019 114.33733 A5 123.03895 123.07879 123.11508 123.13973 123.15219 A6 122.67674 122.70241 122.65586 122.58813 122.49809 A7 119.78875 120.08307 120.29246 120.53483 120.74515 A8 122.22909 121.95285 121.73694 121.46414 121.21551 A9 117.97313 117.96355 117.96436 117.96297 117.93675 A10 123.83314 123.84282 123.85609 123.87489 123.90124 A11 119.79878 119.87544 119.94063 119.98902 120.02467 A12 116.36735 116.28113 116.20286 116.13584 116.07395 A13 118.47537 118.48956 118.50605 118.52316 118.53602 A14 120.41007 120.42013 120.40802 120.39007 120.40425 A15 121.11400 121.08985 121.08578 121.08677 121.05957 A16 123.60369 123.58571 123.58072 123.58069 123.57385 A17 120.40702 120.41971 120.42001 120.40897 120.42099 A18 115.98917 115.99449 115.99925 116.01033 116.00504 A19 117.33590 117.34048 117.32755 117.30718 117.28998 A20 118.76282 118.76718 118.76066 118.74976 118.75836 A21 120.36222 120.36961 120.37468 120.36317 120.32526 A22 120.87047 120.85986 120.86255 120.88591 120.91570 D1 175.52740 176.14901 176.55173 176.23011 176.07110 D2 -3.08203 -2.90578 -3.09014 -4.26664 -5.18144 D3 8.57793 7.28128 6.45587 6.95166 7.00709 D4 -170.03150-171.77350-173.18600-173.54510-174.24545 D5 -109.99985-104.99988 -99.99993 -94.99982 -89.99989 D6 68.88416 74.73217 80.92686 87.28991 93.75887 D7 68.61525 74.05891 79.64379 85.49385 91.24345 D8 -112.50075-106.20904 -99.42942 -92.21642 -84.99779 D9 179.42431-179.88167-179.01366-178.05687-177.09802 D10 -0.89967 -0.17626 0.74216 1.75337 2.76192 D11 0.49324 0.37573 0.09394 -0.26805 -0.73646 D12 -179.83075-179.91886 179.84975 179.54218 179.12348 D13 179.73164 179.15734 178.45012 177.68802 176.96018 D14 0.49572 -0.18365 -1.02683 -1.92327 -2.74358 D15 -1.36501 -1.10516 -0.64385 -0.07913 0.61662 D16 179.39907 179.55385 179.87921-179.69041-179.08714 D17 0.48144 0.41640 0.38414 0.36346 0.36049 D18 -179.20476-179.29871-179.38003-179.45346-179.50450 D19 -0.30174 -0.26022 -0.23338 -0.21221 -0.20675 D20 179.56653 179.63252 179.71000 179.81027 179.92312 D21 179.96871 179.98570 179.90337 179.78959 179.64698 D22 -0.16302 -0.12157 -0.15326 -0.18793 -0.22315 D23 1.28037 1.05505 0.71016 0.30105 -0.18334 D24 -179.48773-179.60730-179.81554 179.91023 179.51861 D25 -178.99206-179.19258-179.42755-179.70076 179.96393 D26 0.23984 0.14507 0.04675 -0.09158 -0.33412 D27 -0.58167 -0.47720 -0.31333 -0.11684 0.12497 D28 179.54471 179.62571 179.74100 179.86158-179.99964 56 57 58 59 60 Eigenvalues -- -416.97939-416.97982-416.98042-416.98113-416.98189 R1 1.36648 1.36655 1.36675 1.36674 1.36669 R2 1.01136 1.01132 1.01125 1.01110 1.01090 R3 1.00888 1.00890 1.00889 1.00879 1.00864 R4 1.51137 1.51057 1.50949 1.50830 1.50707 R5 1.22108 1.22129 1.22157 1.22190 1.22227 R6 1.40009 1.39995 1.39989 1.39989 1.39993 R7 1.39790 1.39815 1.39837 1.39858 1.39876 R8 1.33763 1.33792 1.33812 1.33823 1.33829 R9 1.08928 1.08941 1.08952 1.08958 1.08963 R10 1.39638 1.39669 1.39703 1.39729 1.39752 R11 1.39254 1.39213 1.39173 1.39139 1.39109 R12 1.08594 1.08592 1.08591 1.08590 1.08590 R13 1.33831 1.33809 1.33793 1.33783 1.33779 R14 1.08875 1.08877 1.08877 1.08878 1.08879 R15 1.08667 1.08654 1.08641 1.08630 1.08618 A1 118.42403 118.42084 118.41192 118.46524 118.51916 A2 121.87180 121.85691 121.88006 122.01128 122.17459 A3 118.82834 118.80168 118.79286 118.86490 118.95561 A4 114.41968 114.50984 114.58995 114.67387 114.76266 A5 123.15632 123.15154 123.13019 123.10163 123.06495 A6 122.39347 122.28689 122.20865 122.14476 122.09428 A7 120.95762 121.14642 121.33760 121.53610 121.74192 A8 120.92749 120.66560 120.41130 120.17228 119.94974 A9 117.92434 117.89964 117.87978 117.86490 117.85413 A10 123.92555 123.94966 123.97186 123.98386 123.99332 A11 120.03337 120.04043 120.04083 120.04541 120.04980 A12 116.04095 116.00977 115.98708 115.97024 115.95591 A13 118.54544 118.54731 118.54816 118.54279 118.53646 A14 120.36508 120.37551 120.35888 120.34899 120.33705 A15 121.08867 121.07536 121.09001 121.10440 121.12204 A16 123.58312 123.59126 123.60264 123.61513 123.62869 A17 120.39542 120.39365 120.38295 120.37429 120.36630 A18 116.02108 116.01421 116.01299 116.00860 116.00255 A19 117.26008 117.23255 117.20262 117.18133 117.16135 A20 118.74858 118.75173 118.75016 118.75148 118.75310 A21 120.27857 120.19140 120.09253 119.98596 119.87078 A22 120.97252 121.05666 121.15716 121.26241 121.37592 D1 176.01924 175.74872 175.55225 175.92053 176.56986 D2 -5.94889 -6.81612 -7.45864 -7.26723 -6.58656 D3 6.86257 6.86552 6.63777 5.33211 3.44358 D4 -175.10556-175.69931-176.37312-177.85565-179.71284 D5 -84.99991 -79.99992 -74.99995 -69.99983 -64.99995 D6 100.12071 106.29710 112.14420 117.65773 122.90070 D7 96.95141 102.54015 107.98002 113.15400 118.12244 D8 -77.92797 -71.16282 -64.87583 -59.18844 -53.97691 D9 -176.22720-175.52185-175.06148-174.83434-174.79034 D10 3.63713 4.33342 4.75797 4.90128 4.83631 D11 -1.19822 -1.65000 -2.03085 -2.32172 -2.53205 D12 178.66611 178.20527 177.78860 177.41390 177.09459 D13 176.33190 175.85191 175.58089 175.50582 175.56702 D14 -3.46033 -3.98368 -4.27652 -4.35243 -4.27499 D15 1.30135 1.94923 2.48289 2.88688 3.16459 D16 -178.49088-177.88636-177.37452-176.97137-176.67742 D17 0.35878 0.36660 0.37839 0.38255 0.38905 D18 -179.51049-179.49399-179.44772-179.36289-179.25153 D19 -0.20096 -0.22140 -0.25352 -0.29623 -0.34972 D20 -179.96531-179.86706-179.80220-179.76386-179.75480 D21 179.47474 179.29317 179.12844 179.00057 178.89175 D22 -0.28961 -0.35249 -0.42024 -0.46707 -0.51333 D23 -0.66016 -1.09269 -1.43809 -1.68984 -1.84700 D24 179.13057 178.74142 178.41775 178.16653 177.99254 D25 179.66658 179.39627 179.18466 179.01890 178.91774 D26 -0.54269 -0.76962 -0.95951 -1.12473 -1.24272 D27 0.36198 0.59798 0.79944 0.96758 1.09730 D28 -179.86421-179.74212-179.63378-179.54347-179.47382 61 62 63 64 65 Eigenvalues -- -416.98268-416.98347-416.98423-416.98492-416.98552 R1 1.36660 1.36704 1.36811 1.36929 1.37041 R2 1.01067 1.01057 1.01066 1.01079 1.01095 R3 1.00848 1.00845 1.00862 1.00885 1.00907 R4 1.50590 1.50480 1.50377 1.50291 1.50225 R5 1.22267 1.22297 1.22319 1.22338 1.22358 R6 1.40001 1.40016 1.40031 1.40045 1.40057 R7 1.39888 1.39896 1.39903 1.39908 1.39913 R8 1.33831 1.33831 1.33826 1.33818 1.33806 R9 1.08963 1.08954 1.08947 1.08941 1.08936 R10 1.39767 1.39777 1.39783 1.39785 1.39782 R11 1.39087 1.39069 1.39055 1.39043 1.39034 R12 1.08589 1.08589 1.08588 1.08588 1.08588 R13 1.33780 1.33786 1.33795 1.33806 1.33818 R14 1.08879 1.08880 1.08881 1.08881 1.08881 R15 1.08607 1.08599 1.08590 1.08581 1.08572 A1 118.55744 118.40394 118.01221 117.56192 117.10935 A2 122.34796 122.31511 122.04965 121.74783 121.47000 A3 119.05763 119.00549 118.71509 118.35781 117.98999 A4 114.85024 114.93438 115.04495 115.18718 115.36004 A5 123.02240 122.97639 122.90306 122.80721 122.69134 A6 122.06238 122.04824 122.02807 121.99305 121.94366 A7 121.95697 122.17301 122.40089 122.64557 122.90712 A8 119.73932 119.53967 119.34997 119.16517 118.97843 A9 117.85042 117.85683 117.86436 117.86591 117.85949 A10 123.99333 123.97914 123.96729 123.96210 123.96291 A11 120.05777 120.06051 120.07678 120.10981 120.16350 A12 115.94722 115.95780 115.95203 115.92213 115.86485 A13 118.52721 118.51439 118.50357 118.49390 118.48466 A14 120.33379 120.32809 120.32718 120.32528 120.32686 A15 121.13429 121.15285 121.16502 121.17733 121.18585 A16 123.64269 123.65783 123.67136 123.68139 123.68748 A17 120.36013 120.35343 120.34930 120.34917 120.35263 A18 115.99431 115.98564 115.97617 115.96637 115.95705 A19 117.14851 117.14489 117.14208 117.13997 117.14002 A20 118.75664 118.76173 118.76679 118.77703 118.79394 A21 119.75194 119.64042 119.52730 119.41136 119.29421 A22 121.49116 121.59751 121.70554 121.81125 121.91150 D1 178.01865-179.14128-176.93136-175.45617-174.43505 D2 -4.86107 -1.42875 1.32108 3.27720 4.76845 D3 0.25253 -5.23401 -9.73639 -13.08946 -15.76395 D4 177.37281 172.47852 168.51605 165.64392 163.43955 D5 -59.99994 -54.99997 -50.00000 -45.00001 -40.00000 D6 127.89371 132.69385 137.27617 141.67345 145.92962 D7 122.84912 127.26398 131.73066 136.25524 140.78995 D8 -49.25723 -45.04220 -40.99318 -37.07130 -33.28043 D9 -174.91895-175.17306-175.57192-176.09185-176.69589 D10 4.58940 4.22160 3.67943 2.98284 2.18300 D11 -2.66996 -2.74343 -2.74537 -2.68323 -2.56295 D12 176.83838 176.65123 176.50598 176.39146 176.31593 D13 175.75637 176.03358 176.42140 176.89409 177.41979 D14 -4.06120 -3.75853 -3.36206 -2.89125 -2.37164 D15 3.32918 3.39769 3.36887 3.24901 3.04966 D16 -176.48839-176.39442-176.41460-176.53633-176.74177 D17 0.39909 0.41078 0.41405 0.41336 0.40822 D18 -179.12768-179.00652-178.86544-178.69665-178.51457 D19 -0.40914 -0.46763 -0.52685 -0.58737 -0.64454 D20 -179.76830-179.80073-179.85292-179.92402 179.99406 D21 178.81007 178.75546 178.73369 178.74119 178.77295 D22 -0.54909 -0.57765 -0.59238 -0.59546 -0.58845 D23 -1.92108 -1.92851 -1.87098 -1.75128 -1.58039 D24 177.89319 177.85935 177.90755 178.02867 178.20532 D25 178.86622 178.85508 178.87493 178.92613 179.00734 D26 -1.31951 -1.35705 -1.34653 -1.29392 -1.20695 D27 1.18902 1.24520 1.27320 1.27282 1.24528 D28 -179.42617-179.39500-179.37373-179.36390-179.36761 66 67 68 69 70 Eigenvalues -- -416.98602-416.98640-416.98666-416.98679-416.98681 R1 1.37141 1.37223 1.37285 1.37327 1.37342 R2 1.01111 1.01125 1.01137 1.01147 1.01153 R3 1.00927 1.00943 1.00953 1.00958 1.00956 R4 1.50182 1.50162 1.50165 1.50188 1.50233 R5 1.22377 1.22396 1.22414 1.22431 1.22449 R6 1.40069 1.40080 1.40089 1.40099 1.40106 R7 1.39917 1.39922 1.39929 1.39937 1.39947 R8 1.33794 1.33779 1.33763 1.33746 1.33730 R9 1.08932 1.08929 1.08926 1.08924 1.08925 R10 1.39776 1.39766 1.39753 1.39739 1.39722 R11 1.39025 1.39018 1.39013 1.39009 1.39005 R12 1.08588 1.08587 1.08587 1.08587 1.08587 R13 1.33831 1.33844 1.33855 1.33866 1.33873 R14 1.08880 1.08880 1.08879 1.08878 1.08876 R15 1.08563 1.08554 1.08546 1.08538 1.08530 A1 116.68865 116.28588 115.94090 115.64845 115.41819 A2 121.24308 121.05418 120.93691 120.87566 120.90010 A3 117.64300 117.30439 117.01731 116.77143 116.58461 A4 115.55721 115.77595 116.00610 116.24335 116.47848 A5 122.56104 122.41989 122.27264 122.12659 121.97622 A6 121.88084 121.80402 121.71833 121.62085 121.52706 A7 123.18484 123.46908 123.75810 124.03434 124.31478 A8 118.78405 118.58832 118.38806 118.19793 117.99958 A9 117.84357 117.81705 117.78048 117.73287 117.67478 A10 123.97027 123.98304 124.00322 124.03047 124.06327 A11 120.23905 120.33400 120.44513 120.56911 120.71293 A12 115.77861 115.66730 115.53251 115.37844 115.20072 A13 118.47611 118.46670 118.45837 118.45107 118.44432 A14 120.32886 120.33534 120.34183 120.34819 120.35845 A15 121.19324 121.19690 121.19930 121.20060 121.19722 A16 123.68944 123.68677 123.67979 123.66876 123.65289 A17 120.35968 120.37083 120.38497 120.40257 120.42345 A18 115.94836 115.94027 115.93355 115.92743 115.92282 A19 117.14157 117.14693 117.15342 117.16077 117.17054 A20 118.81773 118.84959 118.88657 118.92892 118.97651 A21 119.17609 119.05955 118.94951 118.84585 118.75158 A22 122.00586 122.09058 122.16370 122.22508 122.27184 D1 -173.74493-173.22002-172.89543-172.68817-172.53859 D2 5.91429 6.91312 7.71735 8.39985 8.99282 D3 -17.91527 -19.75907 -21.19187 -22.31516 -23.01267 D4 161.74395 160.37407 159.42091 158.77286 158.51874 D5 -35.00010 -30.00007 -25.00003 -20.00006 -14.99994 D6 150.08919 154.16760 158.18867 162.20010 166.22916 D7 145.33814 149.86768 154.39088 158.91787 163.47607 D8 -29.57257 -25.96465 -22.42042 -18.88197 -15.29483 D9 -177.35327-178.05238-178.76715-179.46249 179.87725 D10 1.32804 0.44469 -0.43137 -1.24829 -1.95598 D11 -2.39763 -2.19002 -1.93784 -1.65318 -1.34818 D12 176.28368 176.30705 176.39794 176.56102 176.81860 D13 177.97288 178.54277 179.11407 179.65673-179.83838 D14 -1.82609 -1.27008 -0.72208 -0.20955 0.25525 D15 2.78917 2.47322 2.11032 1.71657 1.30793 D16 -177.00980-177.33962-177.72583-178.14971-178.59844 D17 0.40090 0.39112 0.37191 0.34535 0.31567 D18 -178.33394-178.16970-178.03808-177.95284-177.94248 D19 -0.69543 -0.73728 -0.75994 -0.76248 -0.73989 D20 179.90552 179.81556 179.73283 179.66153 179.60760 D21 178.82383 178.89357 178.98776 179.10136 179.23073 D22 -0.57522 -0.55358 -0.51946 -0.47463 -0.42178 D23 -1.37203 -1.13180 -0.87392 -0.60932 -0.35058 D24 178.42099 178.67510 178.95670 179.25222 179.55234 D25 179.11305 179.24066 179.38063 179.52805 179.67906 D26 -1.09394 -0.95244 -0.78875 -0.61041 -0.41803 D27 1.19353 1.11788 1.01884 0.90003 0.76085 D28 -179.38315-179.41254-179.45386-179.50660-179.57231 71 72 73 Eigenvalues -- -416.98673-416.98658-416.98640 R1 1.37314 1.37250 1.37119 R2 1.01151 1.01141 1.01115 R3 1.00943 1.00919 1.00875 R4 1.50293 1.50366 1.50447 R5 1.22469 1.22488 1.22512 R6 1.40113 1.40116 1.40116 R7 1.39958 1.39971 1.39982 R8 1.33713 1.33698 1.33685 R9 1.08928 1.08935 1.08948 R10 1.39704 1.39688 1.39672 R11 1.39002 1.38998 1.38996 R12 1.08587 1.08587 1.08587 R13 1.33879 1.33882 1.33881 R14 1.08875 1.08874 1.08872 R15 1.08522 1.08514 1.08508 A1 115.30573 115.31459 115.54208 A2 121.05719 121.35994 121.88483 A3 116.49560 116.53500 116.78844 A4 116.73336 116.96327 117.16436 A5 121.83535 121.70575 121.60789 A6 121.40261 121.29261 121.18473 A7 124.58714 124.84530 125.07437 A8 117.80534 117.61982 117.45741 A9 117.60649 117.53404 117.46280 A10 124.10154 124.14334 124.18426 A11 120.87105 121.03453 121.19272 A12 115.00582 114.80545 114.61430 A13 118.43829 118.43434 118.43161 A14 120.37074 120.37676 120.38722 A15 121.19095 121.18879 121.18100 A16 123.63313 123.61042 123.58544 A17 120.44619 120.46977 120.49451 A18 115.92020 115.91960 115.92001 A19 117.18183 117.19286 117.20546 A20 119.02849 119.08034 119.12911 A21 118.66482 118.59012 118.53477 A22 122.30666 122.32954 122.33612 D1 -172.46097-172.43478-172.54506 D2 9.46158 9.79132 9.81412 D3 -23.05419 -22.32068 -20.22489 D4 158.86837 159.90542 162.13430 D5 -9.99992 -4.99989 0.00005 D6 170.37772 174.65816 179.12888 D7 168.08644 172.78383 177.65148 D8 -11.53591 -7.55812 -3.21968 D9 179.34781 178.97920 178.83488 D10 -2.42811 -2.58461 -2.29873 D11 -1.02914 -0.67912 -0.29392 D12 177.19494 177.75708 178.57248 D13 -179.45191-179.19959-179.12394 D14 0.60524 0.82231 0.85935 D15 0.89893 0.48393 0.07255 D16 -179.04392-179.49417-179.94416 D17 0.28159 0.23452 0.16821 D18 -178.03647-178.28935-178.76515 D19 -0.68406 -0.57313 -0.38786 D20 179.58139 179.60084 179.68397 D21 179.37146 179.54431 179.75901 D22 -0.36310 -0.28172 -0.16916 D23 -0.11306 0.09111 0.24147 D24 179.82761-179.93164-179.74116 D25 179.83095 179.97268-179.90663 D26 -0.22838 -0.05008 0.11075 D27 0.60164 0.41089 0.18275 D28 -179.65280-179.75582-179.88607 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.331323 0.627391 0.405074 2 6 0 0.302382 -0.433414 0.999443 3 6 0 1.435982 -0.118650 1.937160 4 6 0 1.890368 1.170042 2.247078 5 6 0 3.114874 -0.944010 3.449049 6 6 0 3.478981 0.383255 3.686995 7 7 0 2.885663 1.430478 3.100731 8 6 0 2.075094 -1.196101 2.561753 9 1 0 1.737748 -2.201859 2.333631 10 1 0 -1.160620 0.397964 -0.126010 11 1 0 -0.278175 1.560514 0.784579 12 8 0 -0.008873 -1.591029 0.746517 13 1 0 1.452111 2.050703 1.778749 14 1 0 4.285237 0.619320 4.379486 15 1 0 3.634726 -1.754602 3.950854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.371190 0.000000 3 C 2.455042 1.504473 0.000000 4 C 2.936556 2.578636 1.401158 0.000000 5 C 4.859152 3.764491 2.405350 2.722750 0.000000 6 C 5.034781 4.240361 2.736362 2.283875 1.396719 7 N 4.273232 3.816130 2.419767 1.336848 2.410821 8 C 3.710422 2.482944 1.399815 2.394113 1.389959 9 H 4.000630 2.639646 2.141965 3.376463 2.173205 10 H 1.011149 2.024404 3.356472 3.941596 5.732521 11 H 1.008746 2.087813 2.662023 2.644608 4.988469 12 O 2.267585 1.225122 2.381835 3.671827 4.180922 13 H 2.663351 2.846056 2.175189 1.089479 3.810904 14 H 6.091686 5.328796 3.824632 3.253591 2.163206 15 H 5.828893 4.643370 3.400850 3.807779 1.085870 6 7 8 9 10 6 C 0.000000 7 N 1.338808 0.000000 8 C 2.394041 2.801149 0.000000 9 H 3.397985 3.885875 1.085077 0.000000 10 H 6.005424 5.277343 4.498329 4.605372 0.000000 11 H 4.891439 3.923180 4.036725 4.540810 1.720292 12 O 4.970848 4.801059 2.791768 2.437772 2.458438 13 H 3.244994 2.046311 3.397490 4.298112 3.631256 14 H 1.088724 2.062038 3.388899 4.316743 7.071482 15 H 2.159702 3.380613 2.161938 2.532583 6.652046 11 12 13 14 15 11 H 0.000000 12 O 3.163257 0.000000 13 H 2.054884 4.057362 0.000000 14 H 5.885060 6.043466 4.103571 0.000000 15 H 6.027113 4.854930 4.895120 2.498479 0.000000 Symmetry turned off by external request. Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8915287 1.2318920 0.9361612 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.11984 -14.36468 -14.34072 -10.30043 -10.23933 Alpha occ. eigenvalues -- -10.23454 -10.21531 -10.21473 -10.20822 -1.03898 Alpha occ. eigenvalues -- -0.95151 -0.91111 -0.81565 -0.77684 -0.66445 Alpha occ. eigenvalues -- -0.64010 -0.59402 -0.56031 -0.52297 -0.50445 Alpha occ. eigenvalues -- -0.47698 -0.44681 -0.42897 -0.41897 -0.40273 Alpha occ. eigenvalues -- -0.39305 -0.37938 -0.29469 -0.27797 -0.27187 Alpha occ. eigenvalues -- -0.27115 -0.25486 Alpha virt. eigenvalues -- -0.05028 -0.02919 0.05054 0.06537 0.10713 Alpha virt. eigenvalues -- 0.11721 0.15436 0.16004 0.17182 0.18745 Alpha virt. eigenvalues -- 0.23071 0.24843 0.28610 0.29111 0.32779 Alpha virt. eigenvalues -- 0.35510 0.41973 0.44354 0.45408 0.49856 Alpha virt. eigenvalues -- 0.54138 0.54945 0.56078 0.58212 0.58392 Alpha virt. eigenvalues -- 0.58822 0.61079 0.62626 0.63284 0.64502 Alpha virt. eigenvalues -- 0.65651 0.66970 0.69539 0.72707 0.75580 Alpha virt. eigenvalues -- 0.79676 0.80970 0.82377 0.83529 0.85687 Alpha virt. eigenvalues -- 0.86285 0.86542 0.88159 0.90575 0.93995 Alpha virt. eigenvalues -- 0.96905 0.97859 1.03339 1.03756 1.05671 Alpha virt. eigenvalues -- 1.07558 1.14943 1.17977 1.19938 1.23465 Alpha virt. eigenvalues -- 1.26313 1.28781 1.36267 1.38747 1.39523 Alpha virt. eigenvalues -- 1.41144 1.41413 1.46152 1.47421 1.49480 Alpha virt. eigenvalues -- 1.51072 1.64472 1.68077 1.70842 1.75818 Alpha virt. eigenvalues -- 1.78678 1.80082 1.83124 1.86146 1.87786 Alpha virt. eigenvalues -- 1.89826 1.94224 2.01170 2.04657 2.09326 Alpha virt. eigenvalues -- 2.10878 2.13869 2.16066 2.18497 2.19509 Alpha virt. eigenvalues -- 2.23678 2.25605 2.30698 2.33939 2.35717 Alpha virt. eigenvalues -- 2.45038 2.46889 2.52240 2.58189 2.61287 Alpha virt. eigenvalues -- 2.61689 2.66816 2.69995 2.73068 2.77036 Alpha virt. eigenvalues -- 2.80604 2.90530 2.98175 3.04554 3.15373 Alpha virt. eigenvalues -- 3.39343 3.81758 4.00928 4.05537 4.11209 Alpha virt. eigenvalues -- 4.14058 4.21018 4.34270 4.46437 4.65700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.138415 0.258723 -0.105046 -0.009320 -0.000131 0.000000 2 C 0.258723 4.401323 0.257345 -0.022547 0.008749 0.000054 3 C -0.105046 0.257345 5.115334 0.427633 -0.017689 -0.037320 4 C -0.009320 -0.022547 0.427633 4.958397 -0.040167 -0.079244 5 C -0.000131 0.008749 -0.017689 -0.040167 5.001952 0.491573 6 C 0.000000 0.000054 -0.037320 -0.079244 0.491573 4.784140 7 N -0.000023 0.004025 -0.009108 0.459780 -0.024587 0.470695 8 C 0.008341 -0.038702 0.498828 -0.071646 0.475742 -0.027054 9 H 0.000668 -0.009772 -0.044680 0.005745 -0.044452 0.004229 10 H 0.287406 -0.005168 0.007674 -0.000104 0.000002 0.000000 11 H 0.284863 -0.005702 -0.004114 0.004942 -0.000007 0.000007 12 O -0.107090 0.612576 -0.098509 0.003116 0.001071 -0.000020 13 H 0.002664 -0.005622 -0.068311 0.367049 0.000123 0.005805 14 H 0.000000 0.000015 0.000618 0.005514 -0.062498 0.377911 15 H 0.000001 -0.000062 0.004518 0.000424 0.353474 -0.036676 7 8 9 10 11 12 1 N -0.000023 0.008341 0.000668 0.287406 0.284863 -0.107090 2 C 0.004025 -0.038702 -0.009772 -0.005168 -0.005702 0.612576 3 C -0.009108 0.498828 -0.044680 0.007674 -0.004114 -0.098509 4 C 0.459780 -0.071646 0.005745 -0.000104 0.004942 0.003116 5 C -0.024587 0.475742 -0.044452 0.000002 -0.000007 0.001071 6 C 0.470695 -0.027054 0.004229 0.000000 0.000007 -0.000020 7 N 6.662950 -0.051621 -0.000310 0.000003 0.000031 -0.000029 8 C -0.051621 5.004584 0.360535 -0.000182 -0.000542 0.001231 9 H -0.000310 0.360535 0.534169 -0.000024 -0.000042 0.017364 10 H 0.000003 -0.000182 -0.000024 0.377947 -0.020366 0.007767 11 H 0.000031 -0.000542 -0.000042 -0.020366 0.391424 0.003543 12 O -0.000029 0.001231 0.017364 0.007767 0.003543 8.063928 13 H -0.050567 0.004587 -0.000156 -0.000056 0.006086 -0.000061 14 H -0.052517 0.003084 -0.000150 0.000000 0.000000 0.000000 15 H 0.004667 -0.040154 -0.004927 0.000000 0.000000 -0.000001 13 14 15 1 N 0.002664 0.000000 0.000001 2 C -0.005622 0.000015 -0.000062 3 C -0.068311 0.000618 0.004518 4 C 0.367049 0.005514 0.000424 5 C 0.000123 -0.062498 0.353474 6 C 0.005805 0.377911 -0.036676 7 N -0.050567 -0.052517 0.004667 8 C 0.004587 0.003084 -0.040154 9 H -0.000156 -0.000150 -0.004927 10 H -0.000056 0.000000 0.000000 11 H 0.006086 0.000000 0.000000 12 O -0.000061 0.000000 -0.000001 13 H 0.607966 -0.000192 0.000027 14 H -0.000192 0.580068 -0.001811 15 H 0.000027 -0.001811 0.573903 Mulliken charges: 1 1 N -0.759469 2 C 0.544766 3 C 0.072826 4 C -0.009572 5 C -0.143153 6 C 0.045899 7 N -0.413388 8 C -0.127032 9 H 0.181802 10 H 0.345101 11 H 0.339877 12 O -0.504888 13 H 0.130658 14 H 0.149957 15 H 0.146617 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.074491 2 C 0.544766 3 C 0.072826 4 C 0.121086 5 C 0.003464 6 C 0.195856 7 N -0.413388 8 C 0.054770 12 O -0.504888 Electronic spatial extent (au): = 2729.1656 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4702 Y= 1.3086 Z= 0.5166 Tot= 1.4834 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.8935 YY= -53.8716 ZZ= -48.5275 XY= -8.3522 XZ= 4.0098 YZ= -5.1318 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2041 YY= -3.7741 ZZ= 1.5701 XY= -8.3522 XZ= 4.0098 YZ= -5.1318 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -243.1754 YYY= 8.8378 ZZZ= -314.1670 XYY= -89.2908 XXY= -18.6176 XXZ= -90.3249 XZZ= -63.8332 YZZ= -21.7980 YYZ= -113.1617 XYZ= -24.4990 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1395.9184 YYYY= -401.3552 ZZZZ= -1801.2326 XXXY= -85.1971 XXXZ= -683.8561 YYYX= -63.9437 YYYZ= -38.3416 ZZZX= -679.7983 ZZZY= -86.0238 XXYY= -331.0016 XXZZ= -438.5487 YYZZ= -393.4205 XXYZ= -73.6678 YYXZ= -278.8881 ZZXY= -86.3078 N-N= 4.071678664483D+02 E-N=-1.785087945207D+03 KE= 4.131063122743D+02 B after Tr= -0.736295 -1.040970 0.866914 Rot= 0.718505 0.532875 -0.005863 0.446945 Ang= 88.14 deg. Final structure in terms of initial Z-matrix: N C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,1,B4,2,A3,4,D2,0 C,5,B5,4,A4,3,D3,0 N,4,B6,3,A5,6,D4,0 C,3,B7,2,A6,4,D5,0 H,8,B8,3,A7,5,D6,0 H,1,B9,2,A8,9,D7,0 H,1,B10,2,A9,10,D8,0 O,2,B11,1,A10,3,D9,0 H,4,B12,3,A11,7,D10,0 H,6,B13,5,A12,7,D11,0 H,5,B14,6,A13,8,D12,0 Variables: B1=1.37119046 B2=1.50447273 B3=1.401158 B4=4.8591521 B5=1.39671947 B6=1.33684806 B7=1.39981505 B8=1.08507662 B9=1.01114852 B10=1.00874556 B11=1.22512157 B12=1.08947908 B13=1.08872356 B14=1.08587023 A1=117.16435641 A2=125.07436935 A3=31.84271072 A4=56.94903408 A5=124.18426043 A6=117.45741196 A7=118.5347696 A8=115.54207873 A9=121.88482555 A10=121.60788674 A11=121.19271523 A12=120.49451048 A13=120.38721587 D1=0. D2=-0.85071367 D3=-179.66981644 D4=-0.08779972 D5=179.12883402 D6=179.98328798 D7=-169.89917298 D8=152.32017412 D9=-177.640817 D10=178.86639188 D11=-179.92816917 D12=-179.85312186 1\1\GINC-COMPUTE-0-2\Scan\RB3LYP\6-31G(d)\C6H6N2O1\BESSELMAN\06-Jul-20 17\0\\#N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity \\C6H6ON2 Cs\\0,1\N,-0.0015024989,1.2483164797,0.019986991\C,0.6322026 846,0.187511621,0.6143556281\C,1.7658020248,0.5022758653,1.5520731705\ C,2.2201883571,1.7909681055,1.8619910689\C,3.4446946304,-0.3230841664, 3.0639621062\C,3.8088013589,1.0041812359,3.301907744\N,3.2154832909,2. 0514040552,2.7156443018\C,2.4049144514,-0.5751752812,2.1766662454\H,2. 067568028,-1.5809332558,1.9485444368\H,-0.83080023,1.0188896694,-0.511 0967506\H,0.0516448622,2.1814394967,0.399492464\O,0.3209473487,-0.9701 029266,0.3614296857\H,1.7819314555,2.6716287577,1.3936617214\H,4.61505 71215,1.2402454434,3.9943991384\H,3.9645466204,-1.1336765116,3.5657669 558\\Version=EM64L-G09RevD.01\HF=-416.9862492,-416.9865792,-416.986737 ,-416.9868216,-416.9868063,-416.9866744,-416.9864181,-416.9860381,-416 .985541,-416.9849378,-416.9842435,-416.9834831,-416.9826898,-416.98188 85,-416.9811152,-416.9804119,-416.9798152,-416.9793722,-416.9791271,-4 16.9791041,-416.9792991,-416.979683,-416.9802152,-416.9808573,-416.981 5669,-416.9822984,-416.9830129,-416.9836762,-416.9842575,-416.984734,- 416.9850916,-416.9853221,-416.9854216,-416.9853933,-416.9852502,-416.9 850177,-416.9847361,-416.9844701,-416.9852548,-416.9854027,-416.985435 8,-416.9853404,-416.9851133,-416.9847574,-416.9842795,-416.9836935,-41 6.983025,-416.982308,-416.9815767,-416.9808657,-416.9802192,-416.97968 42,-416.9793012,-416.9791136,-416.9791423,-416.9793852,-416.9798236,-4 16.9804198,-416.9811257,-416.9818931,-416.9826839,-416.9834699,-416.98 42257,-416.9849189,-416.985523,-416.9860207,-416.9864015,-416.9866599, -416.9867946,-416.9868129,-416.9867334,-416.9865834,-416.9863977\RMSD= 2.775e-09,6.044e-09,4.818e-09,4.216e-09,4.530e-09,4.773e-09,4.861e-09, 5.319e-09,5.492e-09,5.032e-09,7.552e-09,3.068e-09,5.606e-09,5.616e-09, 4.179e-09,5.283e-09,9.806e-09,5.674e-09,5.027e-09,7.891e-09,6.001e-09, 4.372e-09,3.722e-09,7.072e-09,3.929e-09,4.290e-09,6.692e-09,3.797e-09, 4.896e-09,2.985e-09,5.120e-09,4.878e-09,2.593e-09,3.793e-09,5.269e-09, 6.055e-09,8.545e-09,3.590e-09,5.712e-09,6.960e-09,5.573e-09,8.376e-09, 3.214e-09,5.046e-09,3.769e-09,4.509e-09,6.151e-09,7.824e-09,8.643e-09, 3.868e-09,9.446e-09,9.322e-09,3.466e-09,4.946e-09,4.160e-09,3.021e-09, 7.585e-09,4.684e-09,7.122e-09,4.254e-09,8.555e-09,6.730e-09,5.451e-09, 3.298e-09,4.230e-09,4.819e-09,3.241e-09,4.939e-09,3.202e-09,4.020e-09, 5.210e-09,4.791e-09,3.575e-09\PG=C01 [X(C6H6N2O1)]\\@ THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Job cpu time: 0 days 5 hours 50 minutes 6.5 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Thu Jul 6 13:52:13 2017.